diff --git a/Support/Mechanism/Models/Aromatic_KrNara/mechanism.H b/Support/Mechanism/Models/Aromatic_KrNara/mechanism.H index 3fffeb838..16a53eb93 100644 --- a/Support/Mechanism/Models/Aromatic_KrNara/mechanism.H +++ b/Support/Mechanism/Models/Aromatic_KrNara/mechanism.H @@ -10166,29 +10166,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 0.00000000e+00 * T4 + 4.36600000e+00; } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[158]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 158; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -10196,1610 +10177,979 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H - result += y[0] * - (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + - 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * - 0.9920634920634921; + species[0] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; // species 1: O2 - result += y[1] * - (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * - 0.0312519532470779; + species[1] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; // species 2: O - result += y[2] * - (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * - 0.0625039064941559; + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; // species 3: OH - result += y[3] * - (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * - 0.0587993179279120; + species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; // species 4: H2 - result += y[4] * - (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + - 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * - 0.4960317460317460; + species[4] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; // species 5: H2O - result += y[5] * - (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * - 0.0555092978073827; + species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; // species 6: CO2 - result += y[6] * - (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + - 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * - 0.0227226249176305; + species[6] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; // species 7: HO2 - result += y[7] * - (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * - 0.0302975216627280; + species[7] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; // species 8: H2O2 - result += y[8] * - (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * - 0.0293996589639560; + species[8] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; // species 9: CO - result += y[9] * - (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + - 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * - 0.0357015351660121; + species[9] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; // species 10: HCO - result += y[10] * - (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * - 0.0344613688055690; + species[10] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; // species 11: C - result += y[11] * - (+2.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - - 7.32234889e-10 * T3 + 2.66521446e-13 * T4) * - 0.0832570144034635; + species[11] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + + 1.06608578e-12 * T3; // species 12: CH - result += y[12] * - (+3.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + - 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * - 0.0768108149627468; + species[12] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - + 5.62436268e-12 * T3; // species 13: T-CH2 - result += y[13] * - (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * - 0.0712910814857061; + species[13] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; // species 14: CH3 - result += y[14] * - (+3.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - - 6.61810030e-09 * T3 + 2.46570740e-12 * T4) * - 0.0665114732291320; + species[14] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + + 9.86282960e-12 * T3; // species 15: CH2O - result += y[15] * - (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * - 0.0333044694598015; + species[15] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; // species 16: HCCO - result += y[16] * - (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + - 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * - 0.0243730044602598; + species[16] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - + 2.02659244e-11 * T3; // species 17: C2H - result += y[17] * - (+2.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + - 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * - 0.0399520575309628; + species[17] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - + 4.37326044e-11 * T3; // species 18: CH2CO - result += y[18] * - (+2.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + - 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * - 0.0237885672145967; + species[18] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - + 8.05830460e-12 * T3; // species 19: C2H2 - result += y[19] * - (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + - 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * - 0.0384054074813734; + species[19] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; // species 20: S-CH2 - result += y[20] * - (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * - 0.0712910814857061; + species[20] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; // species 22: CH3OH - result += y[22] * - (+5.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - - 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * - 0.0312090381374446; + species[22] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + + 1.04541079e-10 * T3; // species 23: CH2OH - result += y[23] * - (+3.86388918e+00 + 5.59672304e-03 * T + 5.93271791e-06 * T2 - - 1.04532012e-08 * T3 + 4.36967278e-12 * T4) * - 0.0322227234645872; + species[23] = +5.59672304e-03 + 1.18654358e-05 * T - 3.13596036e-08 * T2 + + 1.74786911e-11 * T3; // species 24: CH3O - result += y[24] * - (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - - 7.37763600e-09 * T3 + 2.07561000e-12 * T4) * - 0.0322227234645872; + species[24] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + + 8.30244000e-12 * T3; // species 25: CH4 - result += y[25] * - (+5.14911468e+00 - 1.36622009e-02 * T + 4.91453921e-05 * T2 - - 4.84246767e-08 * T3 + 1.66603441e-11 * T4) * - 0.0623324814560868; + species[25] = -1.36622009e-02 + 9.82907842e-05 * T - 1.45274030e-07 * T2 + + 6.66413764e-11 * T3; // species 26: CH3O2 - result += y[26] * - (+4.76597792e+00 - 3.51077148e-03 * T + 4.54394152e-05 * T2 - - 5.66763729e-08 * T3 + 2.21591482e-11 * T4) * - 0.0212616673399528; + species[26] = -3.51077148e-03 + 9.08788304e-05 * T - 1.70029119e-07 * T2 + + 8.86365928e-11 * T3; // species 27: C2H3 - result += y[27] * - (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * - 0.0369740442209569; + species[27] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; // species 28: C2H4 - result += y[28] * - (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * - 0.0356455407428531; + species[28] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; // species 29: C2H5 - result += y[29] * - (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * - 0.0344091941366733; + species[29] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; // species 30: HCCOH - result += y[30] * - (+1.24237330e+00 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + - 4.31371310e-08 * T3 - 1.40145940e-11 * T4) * - 0.0237885672145967; + species[30] = +3.10722010e-02 - 1.01733728e-04 * T + 1.29411393e-07 * T2 - + 5.60583760e-11 * T3; // species 31: CH2CHO - result += y[31] * - (+1.09685733e+00 + 2.20228796e-02 * T - 1.44583444e-05 * T2 + - 3.00779578e-09 * T3 + 6.08992877e-13 * T4) * - 0.0232315019165989; + species[31] = +2.20228796e-02 - 2.89166888e-05 * T + 9.02338734e-09 * T2 + + 2.43597151e-12 * T3; // species 32: CH3CHO - result += y[32] * - (+1.40653856e+00 + 2.16984438e-02 * T - 1.47573265e-05 * T2 + - 7.30435478e-09 * T3 - 2.09119467e-12 * T4) * - 0.0226999296302181; + species[32] = +2.16984438e-02 - 2.95146530e-05 * T + 2.19130643e-08 * T2 - + 8.36477868e-12 * T3; // species 33: H2C2 - result += y[33] * - (+3.28154830e+00 + 6.97647910e-03 * T - 2.38552440e-06 * T2 - - 1.21044320e-09 * T3 + 9.81895450e-13 * T4) * - 0.0384054074813734; + species[33] = +6.97647910e-03 - 4.77104880e-06 * T - 3.63132960e-09 * T2 + + 3.92758180e-12 * T3; // species 34: C2H5O - result += y[34] * - (+4.94420708e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + - 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * - 0.0221921395441735; + species[34] = +2.71774434e-02 - 3.31818020e-05 * T + 1.54561260e-08 * T2 - + 2.59398766e-12 * T3; // species 35: N-C3H7 - result += y[35] * - (+1.04754730e+00 + 2.60077940e-02 * T + 2.35622520e-06 * T2 - - 1.95923170e-08 * T3 + 9.36801160e-12 * T4) * - 0.0232077792476038; + species[35] = +2.60077940e-02 + 4.71245040e-06 * T - 5.87769510e-08 * T2 + + 3.74720464e-11 * T3; // species 36: C2H6 - result += y[36] * - (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * - 0.0332557366145660; + species[36] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; // species 37: C3H8 - result += y[37] * - (+9.33553810e-01 + 2.64245790e-02 * T + 6.10597270e-06 * T2 - - 2.19774990e-08 * T3 + 9.51492530e-12 * T4) * - 0.0226772796335352; + species[37] = +2.64245790e-02 + 1.22119454e-05 * T - 6.59324970e-08 * T2 + + 3.80597012e-11 * T3; // species 38: C3H6 - result += y[38] * - (-2.29261670e-03 + 3.10261065e-02 * T - 1.67151548e-05 * T2 + - 1.89594170e-09 * T3 + 1.24957915e-12 * T4) * - 0.0237636938285687; + species[38] = +3.10261065e-02 - 3.34303096e-05 * T + 5.68782510e-09 * T2 + + 4.99831660e-12 * T3; // species 39: C3H3 - result += y[39] * - (+1.40299238e+00 + 3.01773327e-02 * T - 3.98449373e-05 * T2 + - 2.93534629e-08 * T3 - 8.70554579e-12 * T4) * - 0.0256036049875823; + species[39] = +3.01773327e-02 - 7.96898746e-05 * T + 8.80603887e-08 * T2 - + 3.48221832e-11 * T3; // species 40: P-C3H4 - result += y[40] * - (+1.46175323e+00 + 2.46026602e-02 * T - 1.90219395e-05 * T2 + - 8.60363422e-09 * T3 - 1.66729240e-12 * T4) * - 0.0249594409085237; + species[40] = +2.46026602e-02 - 3.80438790e-05 * T + 2.58109027e-08 * T2 - + 6.66916960e-12 * T3; // species 41: A-C3H4 - result += y[41] * - (+3.68928265e-01 + 2.89351397e-02 * T - 2.44386408e-05 * T2 + - 1.12547166e-08 * T3 - 2.03040262e-12 * T4) * - 0.0249594409085237; + species[41] = +2.89351397e-02 - 4.88772816e-05 * T + 3.37641498e-08 * T2 - + 8.12161048e-12 * T3; // species 42: S-C3H5 - result += y[42] * - (+3.13106581e-01 + 3.18769663e-02 * T - 2.53420013e-05 * T2 + - 1.02999073e-08 * T3 - 1.35301854e-12 * T4) * - 0.0243468945535997; + species[42] = +3.18769663e-02 - 5.06840026e-05 * T + 3.08997219e-08 * T2 - + 5.41207416e-12 * T3; // species 43: N-C4H3 - result += y[43] * - (-3.55175031e-02 + 4.30508503e-02 * T - 5.75729147e-05 * T2 + - 4.15883142e-08 * T3 - 1.20750857e-11 * T4) * - 0.0195817341583771; + species[43] = +4.30508503e-02 - 1.15145829e-04 * T + 1.24764943e-07 * T2 - + 4.83003428e-11 * T3; // species 44: C2H3CHO - result += y[44] * - (+2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + - 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * - 0.0178367579908676; + species[44] = +3.54321417e-02 - 5.89872648e-05 * T + 3.84300372e-08 * T2 - + 9.04576432e-12 * T3; // species 45: A-C3H5 - result += y[45] * - (-1.03516444e+00 + 3.75043366e-02 * T - 3.26381242e-05 * T2 + - 1.47662613e-08 * T3 - 2.43741154e-12 * T4) * - 0.0243468945535997; + species[45] = +3.75043366e-02 - 6.52762484e-05 * T + 4.42987839e-08 * T2 - + 9.74964616e-12 * T3; // species 46: C2O - result += y[46] * - (+2.86278214e+00 + 1.19701204e-02 * T - 1.80851222e-05 * T2 + - 1.52777730e-08 * T3 - 5.20063163e-12 * T4) * - 0.0249868818870093; + species[46] = +1.19701204e-02 - 3.61702444e-05 * T + 4.58333190e-08 * T2 - + 2.08025265e-11 * T3; // species 47: C4H4 - result += y[47] * - (-2.31343354e-01 + 4.11814497e-02 * T - 4.47624056e-05 * T2 + - 2.75434157e-08 * T3 - 7.06376813e-12 * T4) * - 0.0192027037406867; + species[47] = +4.11814497e-02 - 8.95248112e-05 * T + 8.26302471e-08 * T2 - + 2.82550725e-11 * T3; // species 48: C3H2 - result += y[48] * - (+4.52861333e+00 + 1.77565501e-02 * T - 2.54882946e-05 * T2 + - 2.01674629e-08 * T3 - 6.28544707e-12 * T4) * - 0.0262818996557071; + species[48] = +1.77565501e-02 - 5.09765892e-05 * T + 6.05023887e-08 * T2 - + 2.51417883e-11 * T3; // species 49: C3H2O - result += y[49] * - (+1.89401982e+00 + 2.66301486e-02 * T - 2.97185216e-05 * T2 + - 1.94290386e-08 * T3 - 5.43402767e-12 * T4) * - 0.0185020722320900; + species[49] = +2.66301486e-02 - 5.94370432e-05 * T + 5.82871158e-08 * T2 - + 2.17361107e-11 * T3; // species 50: C4H2 - result += y[50] * - (+1.73325212e-01 + 4.53949030e-02 * T - 7.30123830e-05 * T2 + - 5.95251736e-08 * T3 - 1.87484716e-11 * T4) * - 0.0199760287654814; + species[50] = +4.53949030e-02 - 1.46024766e-04 * T + 1.78575521e-07 * T2 - + 7.49938864e-11 * T3; // species 51: I-C4H3 - result += y[51] * - (+3.02566263e+00 + 3.04693624e-02 * T - 3.68345185e-05 * T2 + - 2.60035352e-08 * T3 - 7.62154351e-12 * T4) * - 0.0195817341583771; + species[51] = +3.04693624e-02 - 7.36690370e-05 * T + 7.80106056e-08 * T2 - + 3.04861740e-11 * T3; // species 52: T-C3H5 - result += y[52] * - (+8.80980628e-01 + 2.96361924e-02 * T - 2.52725602e-05 * T2 + - 1.43651816e-08 * T3 - 3.89566621e-12 * T4) * - 0.0243468945535997; + species[52] = +2.96361924e-02 - 5.05451204e-05 * T + 4.30955448e-08 * T2 - + 1.55826648e-11 * T3; // species 53: C3H5O - result += y[53] * - (+1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * - 0.0175217269414073; + species[53] = +3.05579837e-02 - 3.61260552e-05 * T + 1.45845010e-08 * T2 - + 1.67941825e-12 * T3; // species 54: C4H - result += y[54] * - (+3.23559253e+00 + 2.27091533e-02 * T - 3.18443291e-05 * T2 + - 2.44864804e-08 * T3 - 7.57986440e-12 * T4) * - 0.0203865285819131; + species[54] = +2.27091533e-02 - 6.36886582e-05 * T + 7.34594412e-08 * T2 - + 3.03194576e-11 * T3; // species 55: C8H2 - result += y[55] * - (-3.26701608e-01 + 9.43328676e-02 * T - 1.72876384e-04 * T2 + - 1.56816538e-07 * T3 - 5.40488426e-11 * T4) * - 0.0101932642909565; + species[55] = +9.43328676e-02 - 3.45752768e-04 * T + 4.70449614e-07 * T2 - + 2.16195370e-10 * T3; // species 56: C6H2 - result += y[56] * - (-5.41092160e-01 + 7.45326280e-02 * T - 1.35782520e-04 * T2 + - 1.22266300e-07 * T3 - 4.18252070e-11 * T4) * - 0.0134985556545450; + species[56] = +7.45326280e-02 - 2.71565040e-04 * T + 3.66798900e-07 * T2 - + 1.67300828e-10 * T3; // species 57: C4H6 - result += y[57] * - (+4.01336263e+00 + 4.44626850e-03 * T + 7.80683019e-05 * T2 - - 1.11674129e-07 * T3 + 4.60753846e-11 * T4) * - 0.0184870221104784; + species[57] = +4.44626850e-03 + 1.56136604e-04 * T - 3.35022387e-07 * T2 + + 1.84301538e-10 * T3; // species 58: N-C4H5 - result += y[58] * - (-1.16849950e+00 + 4.79006074e-02 * T - 5.12377002e-05 * T2 + - 3.06244264e-08 * T3 - 7.59906965e-12 * T4) * - 0.0188380679677492; + species[58] = +4.79006074e-02 - 1.02475400e-04 * T + 9.18732792e-08 * T2 - + 3.03962786e-11 * T3; // species 59: I-C4H5 - result += y[59] * - (-3.31905498e-01 + 4.40163876e-02 * T - 4.27690246e-05 * T2 + - 2.31284316e-08 * T3 - 5.17171519e-12 * T4) * - 0.0188380679677492; + species[59] = +4.40163876e-02 - 8.55380492e-05 * T + 6.93852948e-08 * T2 - + 2.06868608e-11 * T3; // species 60: A1 - result += y[60] * - (-5.51558393e+00 + 6.45453225e-02 * T - 4.41402928e-05 * T2 + - 7.47712161e-09 * T3 + 3.10282254e-12 * T4) * - 0.0128018024937911; + species[60] = +6.45453225e-02 - 8.82805856e-05 * T + 2.24313648e-08 * T2 + + 1.24112902e-11 * T3; // species 61: N-C7H16 - result += y[61] * - (-1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * - 0.0099795419390250; + species[61] = +8.54355820e-02 - 1.05069357e-04 * T + 4.88837163e-08 * T2 - + 8.09579700e-12 * T3; // species 62: C5H11 - result += y[62] * - (-9.05255912e-01 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + - 1.46093470e-08 * T3 - 2.18859615e-12 * T4) * - 0.0140561966743039; + species[62] = +6.10632852e-02 - 8.18983650e-05 * T + 4.38280410e-08 * T2 - + 8.75438460e-12 * T3; // species 63: P-C4H9 - result += y[63] * - (-4.37779725e-01 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + - 1.09786472e-08 * T3 - 1.62010664e-12 * T4) * - 0.0175082288675678; + species[63] = +4.78972364e-02 - 6.28046318e-05 * T + 3.29359416e-08 * T2 - + 6.48042656e-12 * T3; // species 64: C7H15 - result += y[64] * - (-3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * - 0.0100809500287307; + species[64] = +7.56726570e-02 - 8.14947268e-05 * T + 2.79803683e-08 * T2 - + 1.96944298e-12 * T3; // species 65: P-C4H8 - result += y[65] * - (-8.31372089e-01 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + - 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * - 0.0178227703714265; + species[65] = +4.52580978e-02 - 5.87317118e-05 * T + 3.00661308e-08 * T2 - + 5.72766720e-12 * T3; // species 66: C5H10 - result += y[66] * - (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + - 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * - 0.0142582162971412; + species[66] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - + 7.18439156e-12 * T3; // species 67: C7H14 - result += y[67] * - (-2.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + - 1.87705822e-08 * T3 - 2.67571220e-12 * T4) * - 0.0101844402122437; + species[67] = +8.26324377e-02 - 1.09102894e-04 * T + 5.63117466e-08 * T2 - + 1.07028488e-11 * T3; // species 68: C7H15O - result += y[68] * - (-4.59189934e-01 + 8.74464647e-02 * T - 5.69015135e-05 * T2 + - 1.92195908e-08 * T3 - 2.68753465e-12 * T4) * - 0.0086808569742005; + species[68] = +8.74464647e-02 - 1.13803027e-04 * T + 5.76587724e-08 * T2 - + 1.07501386e-11 * T3; // species 69: C3H7CHO - result += y[69] * - (+1.87415959e+00 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + - 6.26913673e-09 * T3 - 6.09443908e-13 * T4) * - 0.0138682790852483; + species[69] = +4.19240315e-02 - 4.70297558e-05 * T + 1.88074102e-08 * T2 - + 2.43777563e-12 * T3; // species 70: C4H7 - result += y[70] * - (+5.07355313e+00 + 5.27619329e-03 * T + 6.23441322e-05 * T2 - - 8.54203458e-08 * T3 + 3.45890031e-11 * T4) * - 0.0181488203266788; + species[70] = +5.27619329e-03 + 1.24688264e-04 * T - 2.56261037e-07 * T2 + + 1.38356012e-10 * T3; // species 71: C7H13 - result += y[71] * - (-2.01707658e+00 + 8.08915559e-02 * T - 5.43383904e-05 * T2 + - 1.88066108e-08 * T3 - 2.66059253e-12 * T4) * - 0.0102900772784804; + species[71] = +8.08915559e-02 - 1.08676781e-04 * T + 5.64198324e-08 * T2 - + 1.06423701e-11 * T3; // species 72: C5H9 - result += y[72] * - (-1.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + - 1.26883901e-08 * T3 - 1.78538835e-12 * T4) * - 0.0144661275623128; + species[72] = +5.57608487e-02 - 7.40287856e-05 * T + 3.80651703e-08 * T2 - + 7.14155340e-12 * T3; // species 73: C4H7O - result += y[73] * - (-1.60619192e+00 + 5.58562682e-02 * T - 4.35595767e-05 * T2 + - 1.70589279e-08 * T3 - 2.65635180e-12 * T4) * - 0.0140648954275025; + species[73] = +5.58562682e-02 - 8.71191534e-05 * T + 5.11767837e-08 * T2 - + 1.06254072e-11 * T3; // species 74: N-C3H7O - result += y[74] * - (+2.89706514e-01 + 3.93075560e-02 * T - 2.48069355e-05 * T2 + - 8.07083573e-09 * T3 - 1.07998290e-12 * T4) * - 0.0169239101001895; + species[74] = +3.93075560e-02 - 4.96138710e-05 * T + 2.42125072e-08 * T2 - + 4.31993160e-12 * T3; // species 75: I-C8H18 - result += y[75] * - (-4.20868893e+00 + 1.11440581e-01 * T - 7.91346582e-05 * T2 + - 2.92406242e-08 * T3 - 4.43743191e-12 * T4) * - 0.0087541144337839; + species[75] = +1.11440581e-01 - 1.58269316e-04 * T + 8.77218726e-08 * T2 - + 1.77497276e-11 * T3; // species 76: Y-C7H15 - result += y[76] * - (+1.30897106e+00 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + - 5.82888256e-09 * T3 + 3.54427314e-14 * T4) * - 0.0100809500287307; + species[76] = +6.96136442e-02 - 6.62300114e-05 * T + 1.74866477e-08 * T2 + + 1.41770926e-13 * T3; // species 77: I-C4H8 - result += y[77] * - (+9.38433173e-01 + 3.90547287e-02 * T - 2.16437148e-05 * T2 + - 5.87267077e-09 * T3 - 6.14435479e-13 * T4) * - 0.0178227703714265; + species[77] = +3.90547287e-02 - 4.32874296e-05 * T + 1.76180123e-08 * T2 - + 2.45774192e-12 * T3; // species 78: I-C3H7 - result += y[78] * - (+1.71330000e+00 + 2.54261600e-02 * T + 1.58080800e-06 * T2 - - 1.82128600e-08 * T3 + 8.82771000e-12 * T4) * - 0.0232077792476038; + species[78] = +2.54261600e-02 + 3.16161600e-06 * T - 5.46385800e-08 * T2 + + 3.53108400e-11 * T3; // species 79: T-C4H9 - result += y[79] * - (-2.73729203e+00 + 4.55390345e-02 * T - 2.26390939e-05 * T2 + - 4.56951052e-09 * T3 - 1.55321795e-13 * T4) * - 0.0175082288675678; + species[79] = +4.55390345e-02 - 4.52781878e-05 * T + 1.37085316e-08 * T2 - + 6.21287180e-13 * T3; // species 80: C-C8H17 - result += y[80] * - (-9.73159697e-02 + 8.92653724e-02 * T - 5.12873814e-05 * T2 + - 1.37640528e-08 * T3 - 1.27788396e-12 * T4) * - 0.0088320497421041; + species[80] = +8.92653724e-02 - 1.02574763e-04 * T + 4.12921584e-08 * T2 - + 5.11153584e-12 * T3; // species 81: Y-C7H14 - result += y[81] * - (-8.42232649e-01 + 7.89798297e-02 * T - 5.04574475e-05 * T2 + - 1.68934048e-08 * T3 - 2.37201987e-12 * T4) * - 0.0101844402122437; + species[81] = +7.89798297e-02 - 1.00914895e-04 * T + 5.06802144e-08 * T2 - + 9.48807948e-12 * T3; // species 82: D-C8H17O - result += y[82] * - (-3.80491312e+00 + 1.15184609e-01 * T - 8.57614185e-05 * T2 + - 3.31877927e-08 * T3 - 5.24475393e-12 * T4) * - 0.0077385604729808; + species[82] = +1.15184609e-01 - 1.71522837e-04 * T + 9.95633781e-08 * T2 - + 2.09790157e-11 * T3; // species 83: CH3COCH3 - result += y[83] * - (+5.55638920e+00 - 2.83863547e-03 * T + 7.05722951e-05 * T2 - - 8.78130984e-08 * T3 + 3.40290951e-11 * T4) * - 0.0172176308539945; + species[83] = -2.83863547e-03 + 1.41144590e-04 * T - 2.63439295e-07 * T2 + + 1.36116380e-10 * T3; // species 84: I-C4H7 - result += y[84] * - (-7.20881697e-04 + 4.36495730e-02 * T - 3.16385877e-05 * T2 + - 1.23984983e-08 * T3 - 2.04378360e-12 * T4) * - 0.0181488203266788; + species[84] = +4.36495730e-02 - 6.32771754e-05 * T + 3.71954949e-08 * T2 - + 8.17513440e-12 * T3; // species 85: X-C7H13 - result += y[85] * - (-3.06783292e-01 + 7.20691145e-02 * T - 4.20233916e-05 * T2 + - 1.20050088e-08 * T3 - 1.32605214e-12 * T4) * - 0.0102900772784804; + species[85] = +7.20691145e-02 - 8.40467832e-05 * T + 3.60150264e-08 * T2 - + 5.30420856e-12 * T3; // species 86: I-C3H5CHO - result += y[86] * - (+6.27183793e-01 + 4.66780254e-02 * T - 3.74430631e-05 * T2 + - 1.58330542e-08 * T3 - 2.73952155e-12 * T4) * - 0.0142671669686550; + species[86] = +4.66780254e-02 - 7.48861262e-05 * T + 4.74991626e-08 * T2 - + 1.09580862e-11 * T3; // species 87: T-C4H9O - result += y[87] * - (-7.70464068e-01 + 5.81926660e-02 * T - 4.36197921e-05 * T2 + - 1.74942219e-08 * T3 - 2.91836040e-12 * T4) * - 0.0136770840456815; + species[87] = +5.81926660e-02 - 8.72395842e-05 * T + 5.24826657e-08 * T2 - + 1.16734416e-11 * T3; // species 88: I-C4H7O - result += y[88] * - (+1.74700687e+00 + 4.07783436e-02 * T - 2.44750243e-05 * T2 + - 7.06502958e-09 * T3 - 7.51570589e-13 * T4) * - 0.0140648954275025; + species[88] = +4.07783436e-02 - 4.89500486e-05 * T + 2.11950887e-08 * T2 - + 3.00628236e-12 * T3; // species 89: C5H4CH2 - result += y[89] * - (-5.34007612e+00 + 7.17283827e-02 * T - 6.45824457e-05 * T2 + - 2.78691157e-08 * T3 - 3.95001455e-12 * T4) * - 0.0128018024937911; + species[89] = +7.17283827e-02 - 1.29164891e-04 * T + 8.36073471e-08 * T2 - + 1.58000582e-11 * T3; // species 90: A1- - result += y[90] * - (-4.87654845e+00 + 6.26805782e-02 * T - 4.87402286e-05 * T2 + - 1.41122287e-08 * T3 + 5.18518312e-13 * T4) * - 0.0129691593390916; + species[90] = +6.26805782e-02 - 9.74804572e-05 * T + 4.23366861e-08 * T2 + + 2.07407325e-12 * T3; // species 91: A1C2H2 - result += y[91] * - (-6.30997035e+00 + 9.50907829e-02 * T - 9.55699336e-05 * T2 + - 4.96808010e-08 * T3 - 1.01792181e-11 * T4) * - 0.0096951834328706; + species[91] = +9.50907829e-02 - 1.91139867e-04 * T + 1.49042403e-07 * T2 - + 4.07168724e-11 * T3; // species 92: A1C2H3 - result += y[92] * - (-5.38499941e+00 + 8.20365155e-02 * T - 5.34461878e-05 * T2 + - 5.59095007e-09 * T3 + 5.61139050e-12 * T4) * - 0.0096013518703433; + species[92] = +8.20365155e-02 - 1.06892376e-04 * T + 1.67728502e-08 * T2 + + 2.24455620e-11 * T3; // species 93: A1C2H - result += y[93] * - (-5.21036925e+00 + 8.65551944e-02 * T - 8.45007483e-05 * T2 + - 4.21920706e-08 * T3 - 8.16766167e-12 * T4) * - 0.0097908670791885; + species[93] = +8.65551944e-02 - 1.69001497e-04 * T + 1.26576212e-07 * T2 - + 3.26706467e-11 * T3; // species 94: A1C2H* - result += y[94] * - (-4.42757639e+00 + 8.36668645e-02 * T - 8.70106362e-05 * T2 + - 4.70285661e-08 * T3 - 1.01816985e-11 * T4) * - 0.0098884581915988; + species[94] = +8.36668645e-02 - 1.74021272e-04 * T + 1.41085698e-07 * T2 - + 4.07267940e-11 * T3; // species 95: A1C2H3* - result += y[95] * - (-5.36214520e+00 + 8.67033297e-02 * T - 7.54297960e-05 * T2 + - 3.01139854e-08 * T3 - 3.40681418e-12 * T4) * - 0.0096951834328706; + species[95] = +8.67033297e-02 - 1.50859592e-04 * T + 9.03419562e-08 * T2 - + 1.36272567e-11 * T3; // species 96: A2- - result += y[96] * - (-8.02718034e+00 + 1.02924518e-01 * T - 8.34272010e-05 * T2 + - 2.72135383e-08 * T3 - 7.24559554e-13 * T4) * - 0.0078637371624491; + species[96] = +1.02924518e-01 - 1.66854402e-04 * T + 8.16406149e-08 * T2 - + 2.89823822e-12 * T3; // species 97: A2 - result += y[97] * - (-8.72434585e+00 + 1.05376008e-01 * T - 8.01710690e-05 * T2 + - 2.18545974e-08 * T3 + 1.42066606e-12 * T4) * - 0.0078018942999360; + species[97] = +1.05376008e-01 - 1.60342138e-04 * T + 6.55637922e-08 * T2 + + 5.68266424e-12 * T3; // species 98: A2* - result += y[98] * - (-8.00768796e+00 + 1.03041289e-01 * T - 8.38190998e-05 * T2 + - 2.76491726e-08 * T3 - 8.88842208e-13 * T4) * - 0.0078637371624491; + species[98] = +1.03041289e-01 - 1.67638200e-04 * T + 8.29475178e-08 * T2 - + 3.55536883e-12 * T3; // species 99: A2C2H2A - result += y[99] * - (-9.26784872e+00 + 1.35043130e-01 * T - 1.29791842e-04 * T2 + - 6.27220331e-08 * T3 - 1.16348577e-11 * T4) * - 0.0065272447194590; + species[99] = +1.35043130e-01 - 2.59583684e-04 * T + 1.88166099e-07 * T2 - + 4.65394308e-11 * T3; // species 100: A2C2H2B - result += y[100] * - (-9.38518818e+00 + 1.34825796e-01 * T - 1.28962273e-04 * T2 + - 6.14480428e-08 * T3 - 1.09467156e-11 * T4) * - 0.0065272447194590; + species[100] = +1.34825796e-01 - 2.57924546e-04 * T + 1.84344128e-07 * T2 - + 4.37868624e-11 * T3; // species 101: A2C2HA - result += y[101] * - (-8.23047877e+00 + 1.26053176e-01 * T - 1.17499124e-04 * T2 + - 5.36790980e-08 * T3 - 8.85462308e-12 * T4) * - 0.0065704749139268; + species[101] = +1.26053176e-01 - 2.34998248e-04 * T + 1.61037294e-07 * T2 - + 3.54184923e-11 * T3; // species 102: A2C2HB - result += y[102] * - (-8.22579974e+00 + 1.26247551e-01 * T - 1.18140742e-04 * T2 + - 5.43987363e-08 * T3 - 9.12584671e-12 * T4) * - 0.0065704749139268; + species[102] = +1.26247551e-01 - 2.36281484e-04 * T + 1.63196209e-07 * T2 - + 3.65033868e-11 * T3; // species 103: A2C2HA* - result += y[103] * - (-7.36585075e+00 + 1.22557991e-01 * T - 1.18737276e-04 * T2 + - 5.73940282e-08 * T3 - 1.05058631e-11 * T4) * - 0.0066142815567373; + species[103] = +1.22557991e-01 - 2.37474552e-04 * T + 1.72182085e-07 * T2 - + 4.20234524e-11 * T3; // species 104: A2C2HB* - result += y[104] * - (-7.35510706e+00 + 1.22525336e-01 * T - 1.18741281e-04 * T2 + - 5.74311178e-08 * T3 - 1.05232765e-11 * T4) * - 0.0066142815567373; + species[104] = +1.22525336e-01 - 2.37482562e-04 * T + 1.72293353e-07 * T2 - + 4.20931060e-11 * T3; // species 105: A2R5 - result += y[105] * - (-1.05497902e+01 + 1.25536790e-01 * T - 1.03646045e-04 * T2 + - 3.52989130e-08 * T3 - 1.64508384e-12 * T4) * - 0.0065704749139268; + species[105] = +1.25536790e-01 - 2.07292090e-04 * T + 1.05896739e-07 * T2 - + 6.58033536e-12 * T3; // species 106: A2R5- - result += y[106] * - (-9.79699017e+00 + 1.22277213e-01 * T - 1.04932509e-04 * T2 + - 3.87946409e-08 * T3 - 3.16289661e-12 * T4) * - 0.0066142815567373; + species[106] = +1.22277213e-01 - 2.09865018e-04 * T + 1.16383923e-07 * T2 - + 1.26515864e-11 * T3; // species 107: A2R5C2H2 - result += y[107] * - (-9.79888742e+00 + 1.45400515e-01 * T - 1.28359949e-04 * T2 + - 5.15868534e-08 * T3 - 6.01742362e-12 * T4) * - 0.0056425129495672; + species[107] = +1.45400515e-01 - 2.56719898e-04 * T + 1.54760560e-07 * T2 - + 2.40696945e-11 * T3; // species 108: A2R5C2H - result += y[108] * - (-9.95199604e+00 + 1.45413562e-01 * T - 1.39200806e-04 * T2 + - 6.55032994e-08 * T3 - 1.13836596e-11 * T4) * - 0.0056747891815819; + species[108] = +1.45413562e-01 - 2.78401612e-04 * T + 1.96509898e-07 * T2 - + 4.55346384e-11 * T3; // species 109: A2R5C2H* - result += y[109] * - (-9.09090029e+00 + 1.41918164e-01 * T - 1.40371367e-04 * T2 + - 6.90982381e-08 * T3 - 1.29788015e-11 * T4) * - 0.0057074367901375; + species[109] = +1.41918164e-01 - 2.80742734e-04 * T + 2.07294714e-07 * T2 - + 5.19152060e-11 * T3; // species 110: P2 - result += y[110] * - (-1.19438051e+01 + 1.42163159e-01 * T - 1.33497449e-04 * T2 + - 6.20505718e-08 * T3 - 1.05766664e-11 * T4) * - 0.0064845796695458; + species[110] = +1.42163159e-01 - 2.66994898e-04 * T + 1.86151715e-07 * T2 - + 4.23066656e-11 * T3; // species 111: P2- - result += y[111] * - (-9.50091731e+00 + 1.25210503e-01 * T - 9.83718223e-05 * T2 + - 2.75934175e-08 * T3 + 1.67954345e-12 * T4) * - 0.0065272447194590; + species[111] = +1.25210503e-01 - 1.96743645e-04 * T + 8.27802525e-08 * T2 + + 6.71817380e-12 * T3; // species 112: A3- - result += y[112] * - (-1.08881743e+01 + 1.41187077e-01 * T - 1.13531428e-04 * T2 + - 3.59175357e-08 * T3 - 4.50212032e-13 * T4) * - 0.0056425129495672; + species[112] = +1.41187077e-01 - 2.27062856e-04 * T + 1.07752607e-07 * T2 - + 1.80084813e-12 * T3; // species 113: A3 - result += y[113] * - (-1.15461369e+01 + 1.43758163e-01 * T - 1.10869124e-04 * T2 + - 3.12180141e-08 * T3 + 1.45975232e-12 * T4) * - 0.0056106017931483; + species[113] = +1.43758163e-01 - 2.21738248e-04 * T + 9.36540423e-08 * T2 + + 5.83900928e-12 * T3; // species 114: A3* - result += y[114] * - (-1.08881743e+01 + 1.41187077e-01 * T - 1.13531428e-04 * T2 + - 3.59175357e-08 * T3 - 4.50212032e-13 * T4) * - 0.0056425129495672; + species[114] = +1.41187077e-01 - 2.27062856e-04 * T + 1.07752607e-07 * T2 - + 1.80084813e-12 * T3; // species 115: A3R5- - result += y[115] * - (-1.25419370e+01 + 1.60371016e-01 * T - 1.35029003e-04 * T2 + - 4.76044093e-08 * T3 - 2.93662303e-12 * T4) * - 0.0049689934806806; + species[115] = +1.60371016e-01 - 2.70058006e-04 * T + 1.42813228e-07 * T2 - + 1.17464921e-11 * T3; // species 116: A3R5 - result += y[116] * - (-1.32241574e+01 + 1.62862647e-01 * T - 1.31967056e-04 * T2 + - 4.24393865e-08 * T3 - 8.53171724e-13 * T4) * - 0.0049442290957994; + species[116] = +1.62862647e-01 - 2.63934112e-04 * T + 1.27318159e-07 * T2 - + 3.41268690e-12 * T3; // species 117: A4 - result += y[117] * - (-1.31524443e+01 + 1.60878843e-01 * T - 1.27719717e-04 * T2 + - 3.90918898e-08 * T3 + 7.43991125e-14 * T4) * - 0.0049442290957994; + species[117] = +1.60878843e-01 - 2.55439434e-04 * T + 1.17275669e-07 * T2 + + 2.97596450e-13 * T3; // species 118: A4- - result += y[118] * - (-1.23671835e+01 + 1.57657515e-01 * T - 1.29243633e-04 * T2 + - 4.28629673e-08 * T3 - 1.54491879e-12 * T4) * - 0.0049689934806806; + species[118] = +1.57657515e-01 - 2.58487266e-04 * T + 1.28588902e-07 * T2 - + 6.17967516e-12 * T3; // species 119: A4R5 - result += y[119] * - (-1.47695663e+01 + 1.79658022e-01 * T - 1.48189900e-04 * T2 + - 4.97722102e-08 * T3 - 2.06437335e-12 * T4) * - 0.0044193425785980; + species[119] = +1.79658022e-01 - 2.96379800e-04 * T + 1.49316631e-07 * T2 - + 8.25749340e-12 * T3; // species 120: FLTN - result += y[120] * - (-1.29396091e+01 + 1.60319722e-01 * T - 1.26452254e-04 * T2 + - 3.76049108e-08 * T3 + 6.84839205e-13 * T4) * - 0.0049442290957994; + species[120] = +1.60319722e-01 - 2.52904508e-04 * T + 1.12814732e-07 * T2 + + 2.73935682e-12 * T3; // species 121: C5H6 - result += y[121] * - (-5.13691194e+00 + 6.06953453e-02 * T - 4.60552837e-05 * T2 + - 1.28457201e-08 * T3 + 7.41214852e-13 * T4) * - 0.0151279064490265; + species[121] = +6.06953453e-02 - 9.21105674e-05 * T + 3.85371603e-08 * T2 + + 2.96485941e-12 * T3; // species 122: C5H5 - result += y[122] * - (-7.37844042e+00 + 9.72391818e-02 * T - 1.69579138e-04 * T2 + - 1.51818667e-07 * T3 - 5.12075479e-11 * T4) * - 0.0153621629925494; + species[122] = +9.72391818e-02 - 3.39158276e-04 * T + 4.55456001e-07 * T2 - + 2.04830192e-10 * T3; // species 123: T-C5H5O - result += y[123] * - (+2.30436010e-01 + 3.23225720e-02 * T + 2.89009080e-05 * T2 - - 7.06806130e-08 * T3 + 3.34071740e-11 * T4) * - 0.0123313685352800; + species[123] = +3.23225720e-02 + 5.78018160e-05 * T - 2.12041839e-07 * T2 + + 1.33628696e-10 * T3; // species 124: C5H4O - result += y[124] * - (-3.64380971e+00 + 6.14329196e-02 * T - 5.92149236e-05 * T2 + - 2.83233356e-08 * T3 - 5.02726134e-12 * T4) * - 0.0124865769298005; + species[124] = +6.14329196e-02 - 1.18429847e-04 * T + 8.49700068e-08 * T2 - + 2.01090454e-11 * T3; // species 125: S-C5H5O - result += y[125] * - (-3.07776000e+00 + 5.25816790e-02 * T - 2.88565130e-05 * T2 - - 3.38854790e-09 * T3 + 6.33613990e-12 * T4) * - 0.0123313685352800; + species[125] = +5.25816790e-02 - 5.77130260e-05 * T - 1.01656437e-08 * T2 + + 2.53445596e-11 * T3; // species 126: C9H8 - result += y[126] * - (-8.12447817e+00 + 9.77657067e-02 * T - 7.30435974e-05 * T2 + - 1.88295010e-08 * T3 + 1.84033213e-12 * T4) * - 0.0086085930976301; + species[126] = +9.77657067e-02 - 1.46087195e-04 * T + 5.64885030e-08 * T2 + + 7.36132852e-12 * T3; // species 127: C9H7 - result += y[127] * - (-8.73685384e+00 + 1.03421636e-01 * T - 9.23423393e-05 * T2 + - 3.75622958e-08 * T3 - 4.40605270e-12 * T4) * - 0.0086839477226347; + species[127] = +1.03421636e-01 - 1.84684679e-04 * T + 1.12686887e-07 * T2 - + 1.76242108e-11 * T3; // species 128: A1CH2 - result += y[128] * - (-6.07053038e+00 + 8.35201507e-02 * T - 7.41700083e-05 * T2 + - 3.13153847e-08 * T3 - 4.23670868e-12 * T4) * - 0.0109729735661067; + species[128] = +8.35201507e-02 - 1.48340017e-04 * T + 9.39461541e-08 * T2 - + 1.69468347e-11 * T3; // species 129: C9H6O - result += y[129] * - (-6.53928778e+00 + 9.69323286e-02 * T - 8.17698656e-05 * T2 + - 2.96699474e-08 * T3 - 2.24993392e-12 * T4) * - 0.0076836783304904; + species[129] = +9.69323286e-02 - 1.63539731e-04 * T + 8.90098422e-08 * T2 - + 8.99973568e-12 * T3; // species 130: O-C6H4 - result += y[130] * - (-3.46229657e+00 + 5.74016575e-02 * T - 4.92984369e-05 * T2 + - 1.90680483e-08 * T3 - 1.95430709e-12 * T4) * - 0.0131409498278536; + species[130] = +5.74016575e-02 - 9.85968738e-05 * T + 5.72041449e-08 * T2 - + 7.81722836e-12 * T3; // species 131: A1CH3 - result += y[131] * - (-4.54072038e+00 + 6.85427145e-02 * T - 3.57113024e-05 * T2 - - 4.19397642e-09 * T3 + 7.41779795e-12 * T4) * - 0.0108529319195581; + species[131] = +6.85427145e-02 - 7.14226048e-05 * T - 1.25819293e-08 * T2 + + 2.96711918e-11 * T3; // species 132: A1OH - result += y[132] * - (-3.56571190e+00 + 6.60135435e-02 * T - 3.92957818e-05 * T2 - - 3.62253930e-09 * T3 + 8.62415610e-12 * T4) * - 0.0106255246352789; + species[132] = +6.60135435e-02 - 7.85915636e-05 * T - 1.08676179e-08 * T2 + + 3.44966244e-11 * T3; // species 133: HOA1CH3 - result += y[133] * - (-2.49882920e+00 + 6.91527256e-02 * T - 2.88085659e-05 * T2 - - 1.72912650e-08 * T3 + 1.36326668e-11 * T4) * - 0.0092472720547439; + species[133] = +6.91527256e-02 - 5.76171318e-05 * T - 5.18737950e-08 * T2 + + 5.45306672e-11 * T3; // species 134: OA1CH3 - result += y[134] * - (-3.88641950e+00 + 7.84259616e-02 * T - 6.20806903e-05 * T2 + - 2.17166947e-08 * T3 - 1.65778530e-12 * T4) * - 0.0093342792069596; + species[134] = +7.84259616e-02 - 1.24161381e-04 * T + 6.51500841e-08 * T2 - + 6.63114120e-12 * T3; // species 135: A1CH2O - result += y[135] * - (-4.75332952e+00 + 7.85832217e-02 * T - 5.57118748e-05 * T2 + - 1.19664685e-08 * T3 + 2.51904475e-12 * T4) * - 0.0093342792069596; + species[135] = +7.85832217e-02 - 1.11423750e-04 * T + 3.58994055e-08 * T2 + + 1.00761790e-11 * T3; // species 136: A1CH2OH - result += y[136] * - (+2.85739935e+00 + 2.38770620e-02 * T + 8.40508017e-05 * T2 - - 1.33985586e-07 * T3 + 5.69938876e-11 * T4) * - 0.0092472720547439; + species[136] = +2.38770620e-02 + 1.68101603e-04 * T - 4.01956758e-07 * T2 + + 2.27975550e-10 * T3; // species 137: A1CHO - result += y[137] * - (-3.47171048e+00 + 6.92891889e-02 * T - 4.32603509e-05 * T2 + - 3.43871096e-09 * T3 + 4.81010261e-12 * T4) * - 0.0094229392031963; + species[137] = +6.92891889e-02 - 8.65207018e-05 * T + 1.03161329e-08 * T2 + + 1.92404104e-11 * T3; // species 138: A1O - result += y[138] * - (-4.51502441e+00 + 7.03951529e-02 * T - 5.92556211e-05 * T2 + - 2.12909623e-08 * T3 - 1.45168676e-12 * T4) * - 0.0107405617313786; + species[138] = +7.03951529e-02 - 1.18511242e-04 * T + 6.38728869e-08 * T2 - + 5.80674704e-12 * T3; // species 139: A1CH3* - result += y[139] * - (-3.91657299e+00 + 6.65870094e-02 * T - 3.99725038e-05 * T2 + - 2.04680797e-09 * T3 + 4.98559390e-12 * T4) * - 0.0109729735661067; + species[139] = +6.65870094e-02 - 7.99450076e-05 * T + 6.14042391e-09 * T2 + + 1.99423756e-11 * T3; // species 140: A1C2H4 - result += y[140] * - (+7.33299107e-01 + 4.59053158e-02 * T + 3.78257231e-05 * T2 - - 9.12367411e-08 * T3 + 4.25589678e-11 * T4) * - 0.0095093191327501; + species[140] = +4.59053158e-02 + 7.56514462e-05 * T - 2.73710223e-07 * T2 + + 1.70235871e-10 * T3; // species 141: A1C2H5 - result += y[141] * - (+1.24076722e+00 + 3.59132829e-02 * T + 7.54222474e-05 * T2 - - 1.31904301e-07 * T3 + 5.74746803e-11 * T4) * - 0.0094190339838746; + species[141] = +3.59132829e-02 + 1.50844495e-04 * T - 3.95712903e-07 * T2 + + 2.29898721e-10 * T3; // species 142: C8H9O2 - result += y[142] * - (-3.87929417e+00 + 8.98132066e-02 * T - 4.93685508e-05 * T2 - - 4.06345681e-09 * T3 + 9.57158935e-12 * T4) * - 0.0072908616340279; + species[142] = +8.98132066e-02 - 9.87371016e-05 * T - 1.21903704e-08 * T2 + + 3.82863574e-11 * T3; // species 143: C8H8OOH - result += y[143] * - (-3.87929417e+00 + 8.98132066e-02 * T - 4.93685508e-05 * T2 - - 4.06345681e-09 * T3 + 9.57158935e-12 * T4) * - 0.0072908616340279; + species[143] = +8.98132066e-02 - 9.87371016e-05 * T - 1.21903704e-08 * T2 + + 3.82863574e-11 * T3; // species 144: OC8H7OOH - result += y[144] * - (-1.93576547e+00 + 9.24900716e-02 * T - 6.09729593e-05 * T2 + - 7.89850275e-09 * T3 + 5.41026965e-12 * T4) * - 0.0065725045843219; + species[144] = +9.24900716e-02 - 1.21945919e-04 * T + 2.36955082e-08 * T2 + + 2.16410786e-11 * T3; // species 145: A1CH3CH3 - result += y[145] * - (-3.46066830e+00 + 7.17789316e-02 * T - 2.55611032e-05 * T2 - - 1.74870775e-08 * T3 + 1.22856956e-11 * T4) * - 0.0094190339838746; + species[145] = +7.17789316e-02 - 5.11222064e-05 * T - 5.24612325e-08 * T2 + + 4.91427824e-11 * T3; // species 146: A1CH3CH2 - result += y[146] * - (-5.06171538e+00 + 8.70708264e-02 * T - 6.45749806e-05 * T2 + - 1.84648642e-08 * T3 + 4.97871788e-13 * T4) * - 0.0095093191327501; + species[146] = +8.70708264e-02 - 1.29149961e-04 * T + 5.53945926e-08 * T2 + + 1.99148715e-12 * T3; // species 147: A1CH3CHO - result += y[147] * - (-2.28640538e+00 + 7.20780836e-02 * T - 3.23578774e-05 * T2 - - 1.04515180e-08 * T3 + 9.86065956e-12 * T4) * - 0.0083228604006625; + species[147] = +7.20780836e-02 - 6.47157548e-05 * T - 3.13545540e-08 * T2 + + 3.94426382e-11 * T3; // species 148: A2CH3 - result += y[148] * - (-7.20788596e+00 + 1.09244669e-01 * T - 7.11311046e-05 * T2 + - 9.43727348e-09 * T3 + 6.02816350e-12 * T4) * - 0.0070322993509188; + species[148] = +1.09244669e-01 - 1.42262209e-04 * T + 2.83118204e-08 * T2 + + 2.41126540e-11 * T3; // species 149: A1CHOCH2 - result += y[149] * - (-3.91654934e+00 + 8.75542631e-02 * T - 7.17106548e-05 * T2 + - 2.57664520e-08 * T3 - 2.00458849e-12 * T4) * - 0.0083932753078234; + species[149] = +8.75542631e-02 - 1.43421310e-04 * T + 7.72993560e-08 * T2 - + 8.01835396e-12 * T3; // species 150: A1CHOCHO - result += y[150] * - (-1.05921174e+00 + 7.25550600e-02 * T - 3.97445378e-05 * T2 - - 2.80273311e-09 * T3 + 7.21999995e-12 * T4) * - 0.0074552313358284; + species[150] = +7.25550600e-02 - 7.94890756e-05 * T - 8.40819933e-09 * T2 + + 2.88799998e-11 * T3; // species 151: A2OH - result += y[151] * - (-2.08768263e+00 + 7.68099506e-02 * T - 1.53593023e-05 * T2 - - 4.04657632e-08 * T3 + 2.33759779e-11 * T4) * - 0.0069361114771837; + species[151] = +7.68099506e-02 - 3.07186046e-05 * T - 1.21397290e-07 * T2 + + 9.35039116e-11 * T3; // species 152: A2CH2 - result += y[152] * - (-9.33279584e+00 + 1.23840886e-01 * T - 1.08233582e-04 * T2 + - 4.33681755e-08 * T3 - 5.01787746e-12 * T4) * - 0.0070825040901461; + species[152] = +1.23840886e-01 - 2.16467164e-04 * T + 1.30104527e-07 * T2 - + 2.00715098e-11 * T3; // species 153: A2CH2O - result += y[153] * - (-7.78907165e+00 + 1.18258386e-01 * T - 8.92609860e-05 * T2 + - 2.40235423e-08 * T3 + 1.63301166e-12 * T4) * - 0.0063616469031503; + species[153] = +1.18258386e-01 - 1.78521972e-04 * T + 7.20706269e-08 * T2 + + 6.53204664e-12 * T3; // species 154: A2CHO - result += y[154] * - (-4.87929110e+00 + 9.83093630e-02 * T - 4.54845339e-05 * T2 - - 2.01808344e-08 * T3 + 1.77149134e-11 * T4) * - 0.0064027045023818; + species[154] = +9.83093630e-02 - 9.09690678e-05 * T - 6.05425032e-08 * T2 + + 7.08596536e-11 * T3; // species 155: A2O - result += y[155] * - (-1.15176448e+00 + 6.11354512e-02 * T + 3.20151083e-05 * T2 - - 9.94285290e-08 * T3 + 4.79990043e-11 * T4) * - 0.0069849474382705; + species[155] = +6.11354512e-02 + 6.40302166e-05 * T - 2.98285587e-07 * T2 + + 1.91996017e-10 * T3; // species 156: OC6H4O - result += y[156] * - (-2.04371804e+00 + 6.60964467e-02 * T - 5.67977439e-05 * T2 + - 2.24901031e-08 * T3 - 2.67349671e-12 * T4) * - 0.0092510361160450; + species[156] = +6.60964467e-02 - 1.13595488e-04 * T + 6.74703093e-08 * T2 - + 1.06939868e-11 * T3; // species 157: N2 - result += y[157] * - (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * - 0.0356964374955379; + species[157] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; } else { // species 0: H - result += y[0] * - (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * - 0.9920634920634921; + species[0] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; // species 1: O2 - result += y[1] * - (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + - 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * - 0.0312519532470779; + species[1] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; // species 2: O - result += y[2] * - (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * - 0.0625039064941559; + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; // species 3: OH - result += y[3] * - (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + - 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * - 0.0587993179279120; + species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; // species 4: H2 - result += y[4] * - (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * - 0.4960317460317460; + species[4] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; // species 5: H2O - result += y[5] * - (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * - 0.0555092978073827; + species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; // species 6: CO2 - result += y[6] * - (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + - 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * - 0.0227226249176305; + species[6] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; // species 7: HO2 - result += y[7] * - (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + - 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * - 0.0302975216627280; + species[7] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; // species 8: H2O2 - result += y[8] * - (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + - 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * - 0.0293996589639560; + species[8] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; // species 9: CO - result += y[9] * - (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + - 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * - 0.0357015351660121; - // species 10: HCO - result += y[10] * - (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + - 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * - 0.0344613688055690; + species[9] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 10: HCO + species[10] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; // species 11: C - result += y[11] * - (+2.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + - 3.74291029e-11 * T3 - 4.87277893e-15 * T4) * - 0.0832570144034635; + species[11] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - + 1.94911157e-14 * T3; // species 12: CH - result += y[12] * - (+2.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - - 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * - 0.0768108149627468; + species[12] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + + 7.04317532e-14 * T3; // species 13: T-CH2 - result += y[13] * - (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + - 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * - 0.0712910814857061; + species[13] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; // species 14: CH3 - result += y[14] * - (+2.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + - 3.07297900e-10 * T3 - 1.79174160e-14 * T4) * - 0.0665114732291320; + species[14] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - + 7.16696640e-14 * T3; // species 15: CH2O - result += y[15] * - (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + - 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * - 0.0333044694598015; + species[15] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; // species 16: HCCO - result += y[16] * - (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + - 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * - 0.0243730044602598; + species[16] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - + 7.76313280e-14 * T3; // species 17: C2H - result += y[17] * - (+3.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + - 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * - 0.0399520575309628; + species[17] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - + 7.08931080e-14 * T3; // species 18: CH2CO - result += y[18] * - (+4.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + - 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * - 0.0237885672145967; + species[18] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - + 3.17935280e-13 * T3; // species 19: C2H2 - result += y[19] * - (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + - 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * - 0.0384054074813734; + species[19] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; // species 20: S-CH2 - result += y[20] * - (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + - 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * - 0.0712910814857061; + species[20] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; // species 22: CH3OH - result += y[22] * - (+1.78970791e+00 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + - 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * - 0.0312090381374446; + species[22] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - + 4.68240880e-13 * T3; // species 23: CH2OH - result += y[23] * - (+3.69266569e+00 + 8.64576797e-03 * T - 3.75101120e-06 * T2 + - 7.87234636e-10 * T3 - 6.48554201e-14 * T4) * - 0.0322227234645872; + species[23] = +8.64576797e-03 - 7.50202240e-06 * T + 2.36170391e-09 * T2 - + 2.59421680e-13 * T3; // species 24: CH3O - result += y[24] * - (+3.77079900e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + - 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * - 0.0322227234645872; + species[24] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - + 8.45046400e-14 * T3; // species 25: CH4 - result += y[25] * - (+1.65326226e+00 + 1.00263099e-02 * T - 3.31661238e-06 * T2 + - 5.36483138e-10 * T3 - 3.14696758e-14 * T4) * - 0.0623324814560868; + species[25] = +1.00263099e-02 - 6.63322476e-06 * T + 1.60944941e-09 * T2 - + 1.25878703e-13 * T3; // species 26: CH3O2 - result += y[26] * - (+5.92505819e+00 + 9.00194542e-03 * T - 3.24254309e-06 * T2 + - 5.24362718e-10 * T3 - 3.14263003e-14 * T4) * - 0.0212616673399528; + species[26] = +9.00194542e-03 - 6.48508618e-06 * T + 1.57308815e-09 * T2 - + 1.25705201e-13 * T3; // species 27: C2H3 - result += y[27] * - (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + - 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * - 0.0369740442209569; + species[27] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; // species 28: C2H4 - result += y[28] * - (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + - 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * - 0.0356455407428531; + species[28] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; // species 29: C2H5 - result += y[29] * - (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + - 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * - 0.0344091941366733; + species[29] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; // species 30: HCCOH - result += y[30] * - (+5.92382910e+00 + 6.79236000e-03 * T - 2.56585640e-06 * T2 + - 4.49878410e-10 * T3 - 2.99401010e-14 * T4) * - 0.0237885672145967; + species[30] = +6.79236000e-03 - 5.13171280e-06 * T + 1.34963523e-09 * T2 - + 1.19760404e-13 * T3; // species 31: CH2CHO - result += y[31] * - (+2.42606357e+00 + 1.72400021e-02 * T - 9.77132119e-06 * T2 + - 2.66555672e-09 * T3 - 2.82120078e-13 * T4) * - 0.0232315019165989; + species[31] = +1.72400021e-02 - 1.95426424e-05 * T + 7.99667016e-09 * T2 - + 1.12848031e-12 * T3; // species 32: CH3CHO - result += y[32] * - (+2.68543112e+00 + 1.76802373e-02 * T - 8.65402739e-06 * T2 + - 2.03680589e-09 * T3 - 1.87630935e-13 * T4) * - 0.0226999296302181; + species[32] = +1.76802373e-02 - 1.73080548e-05 * T + 6.11041767e-09 * T2 - + 7.50523740e-13 * T3; // species 33: H2C2 - result += y[33] * - (+4.27803400e+00 + 4.75628040e-03 * T - 1.63010090e-06 * T2 + - 2.54628060e-10 * T3 - 1.48863790e-14 * T4) * - 0.0384054074813734; + species[33] = +4.75628040e-03 - 3.26020180e-06 * T + 7.63884180e-10 * T2 - + 5.95455160e-14 * T3; // species 34: C2H5O - result += y[34] * - (+2.46262349e+00 + 2.09503959e-02 * T - 9.39291750e-06 * T2 + - 1.56440627e-09 * T3 + 0.00000000e+00 * T4) * - 0.0221921395441735; + species[34] = +2.09503959e-02 - 1.87858350e-05 * T + 4.69321881e-09 * T2 + + 0.00000000e+00 * T3; // species 35: N-C3H7 - result += y[35] * - (+7.70404050e+00 + 1.60415400e-02 * T - 5.28159670e-06 * T2 + - 7.62544030e-10 * T3 - 3.93534620e-14 * T4) * - 0.0232077792476038; + species[35] = +1.60415400e-02 - 1.05631934e-05 * T + 2.28763209e-09 * T2 - + 1.57413848e-13 * T3; // species 36: C2H6 - result += y[36] * - (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + - 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * - 0.0332557366145660; + species[36] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; // species 37: C3H8 - result += y[37] * - (+7.53413680e+00 + 1.88722390e-02 * T - 6.27184910e-06 * T2 + - 9.14756490e-10 * T3 - 4.78380690e-14 * T4) * - 0.0226772796335352; + species[37] = +1.88722390e-02 - 1.25436982e-05 * T + 2.74426947e-09 * T2 - + 1.91352276e-13 * T3; // species 38: C3H6 - result += y[38] * - (+4.71697982e-01 + 2.89513070e-02 * T - 1.56601819e-05 * T2 + - 4.11443199e-09 * T3 - 4.23075141e-13 * T4) * - 0.0237636938285687; + species[38] = +2.89513070e-02 - 3.13203638e-05 * T + 1.23432960e-08 * T2 - + 1.69230056e-12 * T3; // species 39: C3H3 - result += y[39] * - (+6.14915291e+00 + 9.34063166e-03 * T - 3.75055354e-06 * T2 + - 6.90156316e-10 * T3 - 4.60824994e-14 * T4) * - 0.0256036049875823; + species[39] = +9.34063166e-03 - 7.50110708e-06 * T + 2.07046895e-09 * T2 - + 1.84329998e-13 * T3; // species 40: P-C3H4 - result += y[40] * - (+2.81460543e+00 + 1.85524496e-02 * T - 9.55026768e-06 * T2 + - 2.39951370e-09 * T3 - 2.37485257e-13 * T4) * - 0.0249594409085237; + species[40] = +1.85524496e-02 - 1.91005354e-05 * T + 7.19854110e-09 * T2 - + 9.49941028e-13 * T3; // species 41: A-C3H4 - result += y[41] * - (+2.56128757e+00 + 1.95080128e-02 * T - 1.04061366e-05 * T2 + - 2.70165173e-09 * T3 - 2.75074329e-13 * T4) * - 0.0249594409085237; + species[41] = +1.95080128e-02 - 2.08122732e-05 * T + 8.10495519e-09 * T2 - + 1.10029732e-12 * T3; // species 42: S-C3H5 - result += y[42] * - (+2.02509360e+00 + 2.35513249e-02 * T - 1.28254556e-05 * T2 + - 3.39579222e-09 * T3 - 3.51794724e-13 * T4) * - 0.0243468945535997; + species[42] = +2.35513249e-02 - 2.56509112e-05 * T + 1.01873767e-08 * T2 - + 1.40717890e-12 * T3; // species 43: N-C4H3 - result += y[43] * - (+7.25330164e+00 + 1.19580846e-02 * T - 5.26715675e-06 * T2 + - 1.09981875e-09 * T3 - 8.84016751e-14 * T4) * - 0.0195817341583771; + species[43] = +1.19580846e-02 - 1.05343135e-05 * T + 3.29945625e-09 * T2 - + 3.53606700e-13 * T3; // species 44: C2H3CHO - result += y[44] * - (+5.56154592e+00 + 1.79295837e-02 * T - 8.03464758e-06 * T2 + - 1.32295375e-09 * T3 + 0.00000000e+00 * T4) * - 0.0178367579908676; + species[44] = +1.79295837e-02 - 1.60692952e-05 * T + 3.96886125e-09 * T2 + + 0.00000000e+00 * T3; // species 45: A-C3H5 - result += y[45] * - (+2.28794927e+00 + 2.36401575e-02 * T - 1.27891450e-05 * T2 + - 3.36838540e-09 * T3 - 3.47449449e-13 * T4) * - 0.0243468945535997; + species[45] = +2.36401575e-02 - 2.55782900e-05 * T + 1.01051562e-08 * T2 - + 1.38979780e-12 * T3; // species 46: C2O - result += y[46] * - (+5.42468378e+00 + 1.85393945e-03 * T - 5.17932956e-07 * T2 + - 6.77646230e-11 * T3 - 3.53315237e-15 * T4) * - 0.0249868818870093; + species[46] = +1.85393945e-03 - 1.03586591e-06 * T + 2.03293869e-10 * T2 - + 1.41326095e-14 * T3; // species 47: C4H4 - result += y[47] * - (+4.97237210e+00 + 1.93139904e-02 * T - 9.81196508e-06 * T2 + - 2.43005054e-09 * T3 - 2.37099738e-13 * T4) * - 0.0192027037406867; + species[47] = +1.93139904e-02 - 1.96239302e-05 * T + 7.29015162e-09 * T2 - + 9.48398952e-13 * T3; // species 48: C3H2 - result += y[48] * - (+7.67920588e+00 + 3.85560826e-03 * T - 8.23429967e-07 * T2 - - 6.18108592e-11 * T3 + 2.93114202e-14 * T4) * - 0.0262818996557071; + species[48] = +3.85560826e-03 - 1.64685993e-06 * T - 1.85432578e-10 * T2 + + 1.17245681e-13 * T3; // species 49: C3H2O - result += y[49] * - (+5.51551710e+00 + 1.20296564e-02 * T - 6.09058988e-06 * T2 + - 1.48866261e-09 * T3 - 1.42588474e-13 * T4) * - 0.0185020722320900; + species[49] = +1.20296564e-02 - 1.21811798e-05 * T + 4.46598783e-09 * T2 - + 5.70353896e-13 * T3; // species 50: C4H2 - result += y[50] * - (+9.75839793e+00 + 3.78873223e-03 * T + 3.06142015e-07 * T2 - - 6.33655024e-10 * T3 + 1.12930032e-13 * T4) * - 0.0199760287654814; + species[50] = +3.78873223e-03 + 6.12284030e-07 * T - 1.90096507e-09 * T2 + + 4.51720128e-13 * T3; // species 51: I-C4H3 - result += y[51] * - (+7.29283596e+00 + 1.21664949e-02 * T - 5.50925306e-06 * T2 + - 1.19291350e-09 * T3 - 1.00493092e-13 * T4) * - 0.0195817341583771; + species[51] = +1.21664949e-02 - 1.10185061e-05 * T + 3.57874050e-09 * T2 - + 4.01972368e-13 * T3; // species 52: T-C3H5 - result += y[52] * - (+3.15893724e+00 + 2.04649335e-02 * T - 1.00947812e-05 * T2 + - 2.41157382e-09 * T3 - 2.26535162e-13 * T4) * - 0.0243468945535997; + species[52] = +2.04649335e-02 - 2.01895624e-05 * T + 7.23472146e-09 * T2 - + 9.06140648e-13 * T3; // species 53: C3H5O - result += y[53] * - (+3.39074577e+00 + 2.41301620e-02 * T - 1.13650894e-05 * T2 + - 1.97900938e-09 * T3 + 0.00000000e+00 * T4) * - 0.0175217269414073; + species[53] = +2.41301620e-02 - 2.27301788e-05 * T + 5.93702814e-09 * T2 + + 0.00000000e+00 * T3; // species 54: C4H - result += y[54] * - (+7.44964925e+00 + 5.23173174e-03 * T - 1.96340383e-06 * T2 + - 3.00667811e-10 * T3 - 1.16121546e-14 * T4) * - 0.0203865285819131; + species[54] = +5.23173174e-03 - 3.92680766e-06 * T + 9.02003433e-10 * T2 - + 4.64486184e-14 * T3; // species 55: C8H2 - result += y[55] * - (+1.63586996e+01 + 1.08592595e-02 * T - 3.91654796e-06 * T2 + - 6.34107033e-10 * T3 - 3.80413156e-14 * T4) * - 0.0101932642909565; + species[55] = +1.08592595e-02 - 7.83309592e-06 * T + 1.90232110e-09 * T2 - + 1.52165262e-13 * T3; // species 56: C6H2 - result += y[56] * - (+1.25328010e+01 + 8.77663210e-03 * T - 3.13296160e-06 * T2 + - 5.03718200e-10 * T3 - 3.00719210e-14 * T4) * - 0.0134985556545450; + species[56] = +8.77663210e-03 - 6.26592320e-06 * T + 1.51115460e-09 * T2 - + 1.20287684e-13 * T3; // species 57: C4H6 - result += y[57] * - (-8.99531092e+00 + 6.01715069e-02 * T - 4.20057758e-05 * T2 + - 1.33330056e-08 * T3 - 1.57423690e-12 * T4) * - 0.0184870221104784; + species[57] = +6.01715069e-02 - 8.40115516e-05 * T + 3.99990168e-08 * T2 - + 6.29694760e-12 * T3; // species 58: N-C4H5 - result += y[58] * - (+4.87674639e+00 + 2.27534299e-02 * T - 1.17714698e-05 * T2 + - 2.95251455e-09 * T3 - 2.91456566e-13 * T4) * - 0.0188380679677492; + species[58] = +2.27534299e-02 - 2.35429396e-05 * T + 8.85754365e-09 * T2 - + 1.16582626e-12 * T3; // species 59: I-C4H5 - result += y[59] * - (+4.34643669e+00 + 2.45761440e-02 * T - 1.30953685e-05 * T2 + - 3.38848125e-09 * T3 - 3.43519633e-13 * T4) * - 0.0188380679677492; + species[59] = +2.45761440e-02 - 2.61907370e-05 * T + 1.01654438e-08 * T2 - + 1.37407853e-12 * T3; // species 60: A1 - result += y[60] * - (-2.06240612e-01 + 4.64122440e-02 * T - 2.77653536e-05 * T2 + - 7.88910537e-09 * T3 - 8.60365259e-13 * T4) * - 0.0128018024937911; + species[60] = +4.64122440e-02 - 5.55307072e-05 * T + 2.36673161e-08 * T2 - + 3.44146104e-12 * T3; // species 61: N-C7H16 - result += y[61] * - (+5.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + - 4.93726726e-09 * T3 + 0.00000000e+00 * T4) * - 0.0099795419390250; + species[61] = +6.53078671e-02 - 5.89655248e-05 * T + 1.48118018e-08 * T2 + + 0.00000000e+00 * T3; // species 62: C5H11 - result += y[62] * - (+4.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + - 3.04124763e-09 * T3 + 0.00000000e+00 * T4) * - 0.0140561966743039; + species[62] = +4.22834537e-02 - 3.71686200e-05 * T + 9.12374289e-09 * T2 + + 0.00000000e+00 * T3; // species 63: P-C4H9 - result += y[63] * - (+3.81812330e+00 + 3.40790489e-02 * T - 1.49135433e-05 * T2 + - 2.43205247e-09 * T3 + 0.00000000e+00 * T4) * - 0.0175082288675678; + species[63] = +3.40790489e-02 - 2.98270866e-05 * T + 7.29615741e-09 * T2 + + 0.00000000e+00 * T3; // species 64: C7H15 - result += y[64] * - (+3.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + - 5.17418142e-09 * T3 + 0.00000000e+00 * T4) * - 0.0100809500287307; + species[64] = +6.49345162e-02 - 6.02682050e-05 * T + 1.55225443e-08 * T2 + + 0.00000000e+00 * T3; // species 65: P-C4H8 - result += y[65] * - (+3.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + - 2.39744017e-09 * T3 + 0.00000000e+00 * T4) * - 0.0178227703714265; + species[65] = +3.27451765e-02 - 2.90726474e-05 * T + 7.19232051e-09 * T2 + + 0.00000000e+00 * T3; // species 66: C5H10 - result += y[66] * - (+3.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + - 3.06155241e-09 * T3 + 0.00000000e+00 * T4) * - 0.0142582162971412; + species[66] = +4.12429986e-02 - 3.68780994e-05 * T + 9.18465723e-09 * T2 + + 0.00000000e+00 * T3; // species 67: C7H14 - result += y[67] * - (+5.45858240e+00 + 5.86157625e-02 * T - 2.63089416e-05 * T2 + - 4.38018732e-09 * T3 + 0.00000000e+00 * T4) * - 0.0101844402122437; + species[67] = +5.86157625e-02 - 5.26178832e-05 * T + 1.31405620e-08 * T2 + + 0.00000000e+00 * T3; // species 68: C7H15O - result += y[68] * - (+7.08994686e+00 + 6.32468545e-02 * T - 2.84621689e-05 * T2 + - 4.74318493e-09 * T3 + 0.00000000e+00 * T4) * - 0.0086808569742005; + species[68] = +6.32468545e-02 - 5.69243378e-05 * T + 1.42295548e-08 * T2 + + 0.00000000e+00 * T3; // species 69: C3H7CHO - result += y[69] * - (+3.99143562e+00 + 3.53602593e-02 * T - 1.61297177e-05 * T2 + - 2.72102879e-09 * T3 + 0.00000000e+00 * T4) * - 0.0138682790852483; + species[69] = +3.53602593e-02 - 3.22594354e-05 * T + 8.16308637e-09 * T2 + + 0.00000000e+00 * T3; // species 70: C4H7 - result += y[70] * - (+8.49073768e+00 + 1.91056974e-02 * T - 6.74370664e-06 * T2 + - 1.07343267e-09 * T3 - 6.36251837e-14 * T4) * - 0.0181488203266788; + species[70] = +1.91056974e-02 - 1.34874133e-05 * T + 3.22029801e-09 * T2 - + 2.54500735e-13 * T3; // species 71: C7H13 - result += y[71] * - (+5.78335940e+00 + 5.60947716e-02 * T - 2.54855372e-05 * T2 + - 4.28951338e-09 * T3 + 0.00000000e+00 * T4) * - 0.0102900772784804; + species[71] = +5.60947716e-02 - 5.09710744e-05 * T + 1.28685401e-08 * T2 + + 0.00000000e+00 * T3; // species 72: C5H9 - result += y[72] * - (+3.78447384e+00 + 3.92999515e-02 * T - 1.78010500e-05 * T2 + - 2.98594285e-09 * T3 + 0.00000000e+00 * T4) * - 0.0144661275623128; + species[72] = +3.92999515e-02 - 3.56021000e-05 * T + 8.95782855e-09 * T2 + + 0.00000000e+00 * T3; // species 73: C4H7O - result += y[73] * - (+6.21920403e+00 + 3.10373110e-02 * T - 1.47414983e-05 * T2 + - 2.57805897e-09 * T3 + 0.00000000e+00 * T4) * - 0.0140648954275025; + species[73] = +3.10373110e-02 - 2.94829966e-05 * T + 7.73417691e-09 * T2 + + 0.00000000e+00 * T3; // species 74: N-C3H7O - result += y[74] * - (+3.42509077e+00 + 2.93139212e-02 * T - 1.31458358e-05 * T2 + - 2.18800366e-09 * T3 + 0.00000000e+00 * T4) * - 0.0169239101001895; + species[74] = +2.93139212e-02 - 2.62916716e-05 * T + 6.56401098e-09 * T2 + + 0.00000000e+00 * T3; // species 75: I-C8H18 - result += y[75] * - (+8.11399812e+00 + 7.18938145e-02 * T - 3.25717545e-05 * T2 + - 5.46436799e-09 * T3 + 0.00000000e+00 * T4) * - 0.0087541144337839; + species[75] = +7.18938145e-02 - 6.51435090e-05 * T + 1.63931040e-08 * T2 + + 0.00000000e+00 * T3; // species 76: Y-C7H15 - result += y[76] * - (+2.64218915e+00 + 6.61233015e-02 * T - 3.01694174e-05 * T2 + - 5.07586154e-09 * T3 + 0.00000000e+00 * T4) * - 0.0100809500287307; + species[76] = +6.61233015e-02 - 6.03388348e-05 * T + 1.52275846e-08 * T2 + + 0.00000000e+00 * T3; // species 77: I-C4H8 - result += y[77] * - (+2.86958571e+00 + 3.29649207e-02 * T - 1.46431210e-05 * T2 + - 2.41629691e-09 * T3 + 0.00000000e+00 * T4) * - 0.0178227703714265; + species[77] = +3.29649207e-02 - 2.92862420e-05 * T + 7.24889073e-09 * T2 + + 0.00000000e+00 * T3; // species 78: I-C3H7 - result += y[78] * - (+8.06336900e+00 + 1.57448800e-02 * T - 5.18239200e-06 * T2 + - 7.47724500e-10 * T3 - 3.85442200e-14 * T4) * - 0.0232077792476038; + species[78] = +1.57448800e-02 - 1.03647840e-05 * T + 2.24317350e-09 * T2 - + 1.54176880e-13 * T3; // species 79: T-C4H9 - result += y[79] * - (-1.58631603e+00 + 4.22347506e-02 * T - 1.93281324e-05 * T2 + - 3.25653506e-09 * T3 + 0.00000000e+00 * T4) * - 0.0175082288675678; + species[79] = +4.22347506e-02 - 3.86562648e-05 * T + 9.76960518e-09 * T2 + + 0.00000000e+00 * T3; // species 80: C-C8H17 - result += y[80] * - (+5.37958758e+00 + 7.27997671e-02 * T - 3.35089976e-05 * T2 + - 5.69648672e-09 * T3 + 0.00000000e+00 * T4) * - 0.0088320497421041; + species[80] = +7.27997671e-02 - 6.70179952e-05 * T + 1.70894602e-08 * T2 + + 0.00000000e+00 * T3; // species 81: Y-C7H14 - result += y[81] * - (+5.51949920e+00 + 5.83988213e-02 * T - 2.60086064e-05 * T2 + - 4.29182035e-09 * T3 + 0.00000000e+00 * T4) * - 0.0101844402122437; + species[81] = +5.83988213e-02 - 5.20172128e-05 * T + 1.28754611e-08 * T2 + + 0.00000000e+00 * T3; // species 82: D-C8H17O - result += y[82] * - (+1.04791401e+01 + 6.91930393e-02 * T - 3.13856849e-05 * T2 + - 5.27482162e-09 * T3 + 0.00000000e+00 * T4) * - 0.0077385604729808; + species[82] = +6.91930393e-02 - 6.27713698e-05 * T + 1.58244649e-08 * T2 + + 0.00000000e+00 * T3; // species 83: CH3COCH3 - result += y[83] * - (+7.29796974e+00 + 1.75656913e-02 * T - 6.31678065e-06 * T2 + - 1.02025553e-09 * T3 - 6.10903592e-14 * T4) * - 0.0172176308539945; + species[83] = +1.75656913e-02 - 1.26335613e-05 * T + 3.06076659e-09 * T2 - + 2.44361437e-13 * T3; // species 84: I-C4H7 - result += y[84] * - (+4.86718299e+00 + 2.75411161e-02 * T - 1.19816020e-05 * T2 + - 1.93828198e-09 * T3 + 0.00000000e+00 * T4) * - 0.0181488203266788; + species[84] = +2.75411161e-02 - 2.39632040e-05 * T + 5.81484594e-09 * T2 + + 0.00000000e+00 * T3; // species 85: X-C7H13 - result += y[85] * - (+4.05917970e+00 + 5.84267834e-02 * T - 2.65105662e-05 * T2 + - 4.44249937e-09 * T3 + 0.00000000e+00 * T4) * - 0.0102900772784804; + species[85] = +5.84267834e-02 - 5.30211324e-05 * T + 1.33274981e-08 * T2 + + 0.00000000e+00 * T3; // species 86: I-C3H5CHO - result += y[86] * - (+7.19597854e+00 + 2.49956291e-02 * T - 1.10451332e-05 * T2 + - 1.80920430e-09 * T3 + 0.00000000e+00 * T4) * - 0.0142671669686550; + species[86] = +2.49956291e-02 - 2.20902664e-05 * T + 5.42761290e-09 * T2 + + 0.00000000e+00 * T3; // species 87: T-C4H9O - result += y[87] * - (+6.29676884e+00 + 3.48948567e-02 * T - 1.53075119e-05 * T2 + - 2.49415763e-09 * T3 + 0.00000000e+00 * T4) * - 0.0136770840456815; + species[87] = +3.48948567e-02 - 3.06150238e-05 * T + 7.48247289e-09 * T2 + + 0.00000000e+00 * T3; // species 88: I-C4H7O - result += y[88] * - (+4.69209202e+00 + 3.18284586e-02 * T - 1.46589391e-05 * T2 + - 2.50217365e-09 * T3 + 0.00000000e+00 * T4) * - 0.0140648954275025; + species[88] = +3.18284586e-02 - 2.93178782e-05 * T + 7.50652095e-09 * T2 + + 0.00000000e+00 * T3; // species 89: C5H4CH2 - result += y[89] * - (+2.78194214e+00 + 4.06322016e-02 * T - 2.35029327e-05 * T2 + - 6.51056017e-09 * T3 - 6.96809087e-13 * T4) * - 0.0128018024937911; + species[89] = +4.06322016e-02 - 4.70058654e-05 * T + 1.95316805e-08 * T2 - + 2.78723635e-12 * T3; // species 90: A1- - result += y[90] * - (+1.38016336e+00 + 4.04032009e-02 * T - 2.42250885e-05 * T2 + - 6.88723321e-09 * T3 - 7.50960802e-13 * T4) * - 0.0129691593390916; + species[90] = +4.04032009e-02 - 4.84501770e-05 * T + 2.06616996e-08 * T2 - + 3.00384321e-12 * T3; // species 91: A1C2H2 - result += y[91] * - (+5.98044803e+00 + 4.69431747e-02 * T - 2.67378474e-05 * T2 + - 7.29777950e-09 * T3 - 7.71093028e-13 * T4) * - 0.0096951834328706; + species[91] = +4.69431747e-02 - 5.34756948e-05 * T + 2.18933385e-08 * T2 - + 3.08437211e-12 * T3; // species 92: A1C2H3 - result += y[92] * - (+5.40554217e-01 + 6.17302362e-02 * T - 3.73947305e-05 * T2 + - 1.07046587e-08 * T3 - 1.17304984e-12 * T4) * - 0.0096013518703433; + species[92] = +6.17302362e-02 - 7.47894610e-05 * T + 3.21139761e-08 * T2 - + 4.69219936e-12 * T3; // species 93: A1C2H - result += y[93] * - (+5.81520488e+00 + 4.40872933e-02 * T - 2.52053858e-05 * T2 + - 6.90275228e-09 * T3 - 7.31378908e-13 * T4) * - 0.0097908670791885; + species[93] = +4.40872933e-02 - 5.04107716e-05 * T + 2.07082568e-08 * T2 - + 2.92551563e-12 * T3; // species 94: A1C2H* - result += y[94] * - (+7.23812069e+00 + 3.83812109e-02 * T - 2.18850731e-05 * T2 + - 5.97161247e-09 * T3 - 6.30351467e-13 * T4) * - 0.0098884581915988; + species[94] = +3.83812109e-02 - 4.37701462e-05 * T + 1.79148374e-08 * T2 - + 2.52140587e-12 * T3; // species 95: A1C2H3* - result += y[95] * - (+3.90114779e+00 + 5.15894020e-02 * T - 3.05080522e-05 * T2 + - 8.55910896e-09 * T3 - 9.23046757e-13 * T4) * - 0.0096951834328706; - // species 96: A2- - result += y[96] * - (+3.22892303e+00 + 6.31264486e-02 * T - 3.80582381e-05 * T2 + - 1.08454069e-08 * T3 - 1.18342512e-12 * T4) * - 0.0078637371624491; + species[95] = +5.15894020e-02 - 6.10161044e-05 * T + 2.56773269e-08 * T2 - + 3.69218703e-12 * T3; + // species 96: A2- + species[96] = +6.31264486e-02 - 7.61164762e-05 * T + 3.25362207e-08 * T2 - + 4.73370048e-12 * T3; // species 97: A2 - result += y[97] * - (+1.76826275e+00 + 6.89143506e-02 * T - 4.14322176e-05 * T2 + - 1.17914309e-08 * T3 - 1.28597061e-12 * T4) * - 0.0078018942999360; + species[97] = +6.89143506e-02 - 8.28644352e-05 * T + 3.53742927e-08 * T2 - + 5.14388244e-12 * T3; // species 98: A2* - result += y[98] * - (+3.29950506e+00 + 6.30133365e-02 * T - 3.79760083e-05 * T2 + - 1.08180756e-08 * T3 - 1.18007697e-12 * T4) * - 0.0078637371624491; + species[98] = +6.30133365e-02 - 7.59520166e-05 * T + 3.24542268e-08 * T2 - + 4.72030788e-12 * T3; // species 99: A2C2H2A - result += y[99] * - (+8.53385239e+00 + 6.87542797e-02 * T - 4.01750101e-05 * T2 + - 1.11481146e-08 * T3 - 1.19062243e-12 * T4) * - 0.0065272447194590; + species[99] = +6.87542797e-02 - 8.03500202e-05 * T + 3.34443438e-08 * T2 - + 4.76248972e-12 * T3; // species 100: A2C2H2B - result += y[100] * - (+7.59341132e+00 + 7.02776920e-02 * T - 4.10737558e-05 * T2 + - 1.14009233e-08 * T3 - 1.21860863e-12 * T4) * - 0.0065272447194590; + species[100] = +7.02776920e-02 - 8.21475116e-05 * T + 3.42027699e-08 * T2 - + 4.87443452e-12 * T3; // species 101: A2C2HA - result += y[101] * - (+7.55690939e+00 + 6.71073273e-02 * T - 3.92895768e-05 * T2 + - 1.09479979e-08 * T3 - 1.17460930e-12 * T4) * - 0.0065704749139268; + species[101] = +6.71073273e-02 - 7.85791536e-05 * T + 3.28439937e-08 * T2 - + 4.69843720e-12 * T3; // species 102: A2C2HB - result += y[102] * - (+7.63899557e+00 + 6.69335855e-02 * T - 3.91500110e-05 * T2 + - 1.08999883e-08 * T3 - 1.16865999e-12 * T4) * - 0.0065704749139268; + species[102] = +6.69335855e-02 - 7.83000220e-05 * T + 3.26999649e-08 * T2 - + 4.67463996e-12 * T3; // species 103: A2C2HA* - result += y[103] * - (+8.88459555e+00 + 6.15767170e-02 * T - 3.60988783e-05 * T2 + - 1.00592710e-08 * T3 - 1.07867529e-12 * T4) * - 0.0066142815567373; + species[103] = +6.15767170e-02 - 7.21977566e-05 * T + 3.01778130e-08 * T2 - + 4.31470116e-12 * T3; // species 104: A2C2HB* - result += y[104] * - (+8.88789581e+00 + 6.15504161e-02 * T - 3.60748511e-05 * T2 + - 1.00510071e-08 * T3 - 1.07767823e-12 * T4) * - 0.0066142815567373; + species[104] = +6.15504161e-02 - 7.21497022e-05 * T + 3.01530213e-08 * T2 - + 4.31071292e-12 * T3; // species 105: A2R5 - result += y[105] * - (+3.65432884e+00 + 7.52647236e-02 * T - 4.54864951e-05 * T2 + - 1.29795341e-08 * T3 - 1.41730827e-12 * T4) * - 0.0065704749139268; + species[105] = +7.52647236e-02 - 9.09729902e-05 * T + 3.89386023e-08 * T2 - + 5.66923308e-12 * T3; // species 106: A2R5- - result += y[106] * - (+4.90108932e+00 + 6.98931618e-02 * T - 4.24225860e-05 * T2 + - 1.21346296e-08 * T3 - 1.32683710e-12 * T4) * - 0.0066142815567373; + species[106] = +6.98931618e-02 - 8.48451720e-05 * T + 3.64038888e-08 * T2 - + 5.30734840e-12 * T3; // species 107: A2R5C2H2 - result += y[107] * - (+7.80126948e+00 + 8.14615345e-02 * T - 4.87650376e-05 * T2 + - 1.38133442e-08 * T3 - 1.50000241e-12 * T4) * - 0.0056425129495672; + species[107] = +8.14615345e-02 - 9.75300752e-05 * T + 4.14400326e-08 * T2 - + 6.00000964e-12 * T3; // species 108: A2R5C2H - result += y[108] * - (+9.29417050e+00 + 7.37696223e-02 * T - 4.35832594e-05 * T2 + - 1.22153595e-08 * T3 - 1.31549318e-12 * T4) * - 0.0056747891815819; + species[108] = +7.37696223e-02 - 8.71665188e-05 * T + 3.66460785e-08 * T2 - + 5.26197272e-12 * T3; // species 109: A2R5C2H* - result += y[109] * - (+1.06117453e+01 + 6.82675505e-02 * T - 4.04202391e-05 * T2 + - 1.13372400e-08 * T3 - 1.22096366e-12 * T4) * - 0.0057074367901375; + species[109] = +6.82675505e-02 - 8.08404782e-05 * T + 3.40117200e-08 * T2 - + 4.88385464e-12 * T3; // species 110: P2 - result += y[110] * - (+5.73686527e+00 + 7.54659445e-02 * T - 4.38684869e-05 * T2 + - 1.21616109e-08 * T3 - 1.30012291e-12 * T4) * - 0.0064845796695458; + species[110] = +7.54659445e-02 - 8.77369738e-05 * T + 3.64848327e-08 * T2 - + 5.20049164e-12 * T3; // species 111: P2- - result += y[111] * - (+3.97670430e+00 + 7.79432070e-02 * T - 4.74482168e-05 * T2 + - 1.36376082e-08 * T3 - 1.49857832e-12 * T4) * - 0.0065272447194590; + species[111] = +7.79432070e-02 - 9.48964336e-05 * T + 4.09128246e-08 * T2 - + 5.99431328e-12 * T3; // species 112: A3- - result += y[112] * - (+4.71264594e+00 + 8.67230002e-02 * T - 5.26011632e-05 * T2 + - 1.50459549e-08 * T3 - 1.64563976e-12 * T4) * - 0.0056425129495672; + species[112] = +8.67230002e-02 - 1.05202326e-04 * T + 4.51378647e-08 * T2 - + 6.58255904e-12 * T3; // species 113: A3 - result += y[113] * - (+3.38725839e+00 + 9.21885604e-02 * T - 5.57286994e-05 * T2 + - 1.59123919e-08 * T3 - 1.73884258e-12 * T4) * - 0.0056106017931483; + species[113] = +9.21885604e-02 - 1.11457399e-04 * T + 4.77371757e-08 * T2 - + 6.95537032e-12 * T3; // species 114: A3* - result += y[114] * - (+4.71264594e+00 + 8.67230002e-02 * T - 5.26011632e-05 * T2 + - 1.50459549e-08 * T3 - 1.64563976e-12 * T4) * - 0.0056425129495672; + species[114] = +8.67230002e-02 - 1.05202326e-04 * T + 4.51378647e-08 * T2 - + 6.58255904e-12 * T3; // species 115: A3R5- - result += y[115] * - (+6.47777347e+00 + 9.33337716e-02 * T - 5.68626896e-05 * T2 + - 1.63046727e-08 * T3 - 1.78566643e-12 * T4) * - 0.0049689934806806; + species[115] = +9.33337716e-02 - 1.13725379e-04 * T + 4.89140181e-08 * T2 - + 7.14266572e-12 * T3; // species 116: A3R5 - result += y[116] * - (+5.07024731e+00 + 9.89917305e-02 * T - 6.01400259e-05 * T2 + - 1.72204585e-08 * T3 - 1.88476151e-12 * T4) * - 0.0049442290957994; + species[116] = +9.89917305e-02 - 1.20280052e-04 * T + 5.16613755e-08 * T2 - + 7.53904604e-12 * T3; // species 117: A4 - result += y[117] * - (+4.54060055e+00 + 9.98115207e-02 * T - 6.06376301e-05 * T2 + - 1.73575019e-08 * T3 - 1.89902318e-12 * T4) * - 0.0049442290957994; + species[117] = +9.98115207e-02 - 1.21275260e-04 * T + 5.20725057e-08 * T2 - + 7.59609272e-12 * T3; // species 118: A4- - result += y[118] * - (+5.85098138e+00 + 9.43231105e-02 * T - 5.74898152e-05 * T2 + - 1.64858853e-08 * T3 - 1.80541509e-12 * T4) * - 0.0049689934806806; + species[118] = +9.43231105e-02 - 1.14979630e-04 * T + 4.94576559e-08 * T2 - + 7.22166036e-12 * T3; // species 119: A4R5 - result += y[119] * - (+6.20190827e+00 + 1.06656275e-01 * T - 6.50829301e-05 * T2 + - 1.86776130e-08 * T3 - 2.04647350e-12 * T4) * - 0.0044193425785980; + species[119] = +1.06656275e-01 - 1.30165860e-04 * T + 5.60328390e-08 * T2 - + 8.18589400e-12 * T3; // species 120: FLTN - result += y[120] * - (+4.54792547e+00 + 9.99989740e-02 * T - 6.08701972e-05 * T2 + - 1.74529022e-08 * T3 - 1.91199578e-12 * T4) * - 0.0049442290957994; + species[120] = +9.99989740e-02 - 1.21740394e-04 * T + 5.23587066e-08 * T2 - + 7.64798312e-12 * T3; // species 121: C5H6 - result += y[121] * - (+2.30537462e-01 + 4.09571826e-02 * T - 2.41588958e-05 * T2 + - 6.79763480e-09 * T3 - 7.36374421e-13 * T4) * - 0.0151279064490265; + species[121] = +4.09571826e-02 - 4.83177916e-05 * T + 2.03929044e-08 * T2 - + 2.94549768e-12 * T3; // species 122: C5H5 - result += y[122] * - (+4.21464919e+00 + 2.71834728e-02 * T - 1.33173209e-05 * T2 + - 3.08980119e-09 * T3 - 2.77879873e-13 * T4) * - 0.0153621629925494; + species[122] = +2.71834728e-02 - 2.66346418e-05 * T + 9.26940357e-09 * T2 - + 1.11151949e-12 * T3; // species 123: T-C5H5O - result += y[123] * - (+1.26065350e+01 + 1.67470670e-02 * T - 6.10975870e-06 * T2 + - 9.96745760e-10 * T3 - 6.01118340e-14 * T4) * - 0.0123313685352800; + species[123] = +1.67470670e-02 - 1.22195174e-05 * T + 2.99023728e-09 * T2 - + 2.40447336e-13 * T3; // species 124: C5H4O - result += y[124] * - (+4.25344911e+00 + 3.13639818e-02 * T - 1.82864085e-05 * T2 + - 5.08408365e-09 * T3 - 5.44845492e-13 * T4) * - 0.0124865769298005; + species[124] = +3.13639818e-02 - 3.65728170e-05 * T + 1.52522509e-08 * T2 - + 2.17938197e-12 * T3; // species 125: S-C5H5O - result += y[125] * - (+8.54053120e+00 + 2.29895100e-02 * T - 9.54375630e-06 * T2 + - 1.70616120e-09 * T3 - 9.74593600e-14 * T4) * - 0.0123313685352800; + species[125] = +2.29895100e-02 - 1.90875126e-05 * T + 5.11848360e-09 * T2 - + 3.89837440e-13 * T3; // species 126: C9H8 - result += y[126] * - (+1.15459802e+00 + 6.54224196e-02 * T - 3.92505107e-05 * T2 + - 1.11568841e-08 * T3 - 1.21592675e-12 * T4) * - 0.0086085930976301; + species[126] = +6.54224196e-02 - 7.85010214e-05 * T + 3.34706523e-08 * T2 - + 4.86370700e-12 * T3; // species 127: C9H7 - result += y[127] * - (+3.65597547e+00 + 5.74808463e-02 * T - 3.42870600e-05 * T2 + - 9.70278793e-09 * T3 - 1.05386412e-12 * T4) * - 0.0086839477226347; + species[127] = +5.74808463e-02 - 6.85741200e-05 * T + 2.91083638e-08 * T2 - + 4.21545648e-12 * T3; // species 128: A1CH2 - result += y[128] * - (+3.30049696e+00 + 4.80055340e-02 * T - 2.78443022e-05 * T2 + - 7.72371356e-09 * T3 - 8.27154136e-13 * T4) * - 0.0109729735661067; + species[128] = +4.80055340e-02 - 5.56886044e-05 * T + 2.31711407e-08 * T2 - + 3.30861654e-12 * T3; // species 129: C9H6O - result += y[129] * - (+4.65659248e+00 + 5.70055822e-02 * T - 3.43174199e-05 * T2 + - 9.76177442e-09 * T3 - 1.06334037e-12 * T4) * - 0.0076836783304904; + species[129] = +5.70055822e-02 - 6.86348398e-05 * T + 2.92853233e-08 * T2 - + 4.25336148e-12 * T3; // species 130: O-C6H4 - result += y[130] * - (+2.98618725e+00 + 3.37637843e-02 * T - 2.00238391e-05 * T2 + - 5.63853682e-09 * T3 - 6.10004145e-13 * T4) * - 0.0131409498278536; + species[130] = +3.37637843e-02 - 4.00476782e-05 * T + 1.69156105e-08 * T2 - + 2.44001658e-12 * T3; // species 131: A1CH3 - result += y[131] * - (-1.01117220e+00 + 5.85301912e-02 * T - 3.47595069e-05 * T2 + - 9.82180993e-09 * T3 - 1.06680870e-12 * T4) * - 0.0108529319195581; + species[131] = +5.85301912e-02 - 6.95190138e-05 * T + 2.94654298e-08 * T2 - + 4.26723480e-12 * T3; // species 132: A1OH - result += y[132] * - (+9.33151850e-01 + 5.06597504e-02 * T - 3.17618838e-05 * T2 + - 9.37558892e-09 * T3 - 1.05294081e-12 * T4) * - 0.0106255246352789; + species[132] = +5.06597504e-02 - 6.35237676e-05 * T + 2.81267668e-08 * T2 - + 4.21176324e-12 * T3; // species 133: HOA1CH3 - result += y[133] * - (-6.71722270e-02 + 6.31866960e-02 * T - 3.90767950e-05 * T2 + - 1.14166541e-08 * T3 - 1.27265055e-12 * T4) * - 0.0092472720547439; + species[133] = +6.31866960e-02 - 7.81535900e-05 * T + 3.42499623e-08 * T2 - + 5.09060220e-12 * T3; // species 134: OA1CH3 - result += y[134] * - (+4.14521668e+00 + 5.02784126e-02 * T - 2.90785098e-05 * T2 + - 8.02843592e-09 * T3 - 8.55794251e-13 * T4) * - 0.0093342792069596; + species[134] = +5.02784126e-02 - 5.81570196e-05 * T + 2.40853078e-08 * T2 - + 3.42317700e-12 * T3; // species 135: A1CH2O - result += y[135] * - (+2.07930551e+00 + 5.52718914e-02 * T - 3.31303125e-05 * T2 + - 9.40679473e-09 * T3 - 1.02414852e-12 * T4) * - 0.0093342792069596; + species[135] = +5.52718914e-02 - 6.62606250e-05 * T + 2.82203842e-08 * T2 - + 4.09659408e-12 * T3; // species 136: A1CH2OH - result += y[136] * - (+1.51623145e+01 + 2.69370369e-02 * T - 9.80289631e-06 * T2 + - 1.59282076e-09 * T3 - 9.57107837e-14 * T4) * - 0.0092472720547439; + species[136] = +2.69370369e-02 - 1.96057926e-05 * T + 4.77846228e-09 * T2 - + 3.82843135e-13 * T3; // species 137: A1CHO - result += y[137] * - (+1.87355756e+00 + 5.26231551e-02 * T - 3.17644962e-05 * T2 + - 9.06403069e-09 * T3 - 9.90306123e-13 * T4) * - 0.0094229392031963; + species[137] = +5.26231551e-02 - 6.35289924e-05 * T + 2.71920921e-08 * T2 - + 3.96122449e-12 * T3; // species 138: A1O - result += y[138] * - (+3.39256520e+00 + 4.17379690e-02 * T - 2.49836783e-05 * T2 + - 7.08827005e-09 * T3 - 7.71343006e-13 * T4) * - 0.0107405617313786; + species[138] = +4.17379690e-02 - 4.99673566e-05 * T + 2.12648102e-08 * T2 - + 3.08537202e-12 * T3; // species 139: A1CH3* - result += y[139] * - (+5.19780822e-01 + 5.26219754e-02 * T - 3.12983433e-05 * T2 + - 8.84817377e-09 * T3 - 9.61252202e-13 * T4) * - 0.0109729735661067; + species[139] = +5.26219754e-02 - 6.25966866e-05 * T + 2.65445213e-08 * T2 - + 3.84500881e-12 * T3; // species 140: A1C2H4 - result += y[140] * - (+1.61326962e+01 + 2.82904273e-02 * T - 1.01801876e-05 * T2 + - 1.64176637e-09 * T3 - 9.81375329e-14 * T4) * - 0.0095093191327501; + species[140] = +2.82904273e-02 - 2.03603752e-05 * T + 4.92529911e-09 * T2 - + 3.92550132e-13 * T3; // species 141: A1C2H5 - result += y[141] * - (+1.56901336e+01 + 3.23663075e-02 * T - 1.16864578e-05 * T2 + - 1.88989562e-09 * T3 - 1.13201791e-13 * T4) * - 0.0094190339838746; + species[141] = +3.23663075e-02 - 2.33729156e-05 * T + 5.66968686e-09 * T2 - + 4.52807164e-13 * T3; // species 142: C8H9O2 - result += y[142] * - (+1.74946727e+00 + 7.33868774e-02 * T - 4.43641045e-05 * T2 + - 1.26915924e-08 * T3 - 1.39033842e-12 * T4) * - 0.0072908616340279; + species[142] = +7.33868774e-02 - 8.87282090e-05 * T + 3.80747772e-08 * T2 - + 5.56135368e-12 * T3; // species 143: C8H8OOH - result += y[143] * - (+1.74946727e+00 + 7.33868774e-02 * T - 4.43641045e-05 * T2 + - 1.26915924e-08 * T3 - 1.39033842e-12 * T4) * - 0.0072908616340279; + species[143] = +7.33868774e-02 - 8.87282090e-05 * T + 3.80747772e-08 * T2 - + 5.56135368e-12 * T3; // species 144: OC8H7OOH - result += y[144] * - (+5.90515216e+00 + 6.70729450e-02 * T - 4.03281386e-05 * T2 + - 1.14965704e-08 * T3 - 1.25640981e-12 * T4) * - 0.0065725045843219; + species[144] = +6.70729450e-02 - 8.06562772e-05 * T + 3.44897112e-08 * T2 - + 5.02563924e-12 * T3; // species 145: A1CH3CH3 - result += y[145] * - (-1.95577967e+00 + 7.09552723e-02 * T - 4.19975432e-05 * T2 + - 1.18372259e-08 * T3 - 1.28339716e-12 * T4) * - 0.0094190339838746; + species[145] = +7.09552723e-02 - 8.39950864e-05 * T + 3.55116777e-08 * T2 - + 5.13358864e-12 * T3; // species 146: A1CH3CH2 - result += y[146] * - (+2.36833258e+00 + 6.03935028e-02 * T - 3.50507105e-05 * T2 + - 9.72810282e-09 * T3 - 1.04236133e-12 * T4) * - 0.0095093191327501; + species[146] = +6.03935028e-02 - 7.01014210e-05 * T + 2.91843085e-08 * T2 - + 4.16944532e-12 * T3; // species 147: A1CH3CHO - result += y[147] * - (+9.22059379e-01 + 6.50623128e-02 * T - 3.90202529e-05 * T2 + - 1.10866861e-08 * T3 - 1.20786311e-12 * T4) * - 0.0083228604006625; + species[147] = +6.50623128e-02 - 7.80405058e-05 * T + 3.32600583e-08 * T2 - + 4.83145244e-12 * T3; // species 148: A2CH3 - result += y[148] * - (+1.43553166e+00 + 8.12453307e-02 * T - 4.85900900e-05 * T2 + - 1.37795894e-08 * T3 - 1.49924613e-12 * T4) * - 0.0070322993509188; + species[148] = +8.12453307e-02 - 9.71801800e-05 * T + 4.13387682e-08 * T2 - + 5.99698452e-12 * T3; // species 149: A1CHOCH2 - result += y[149] * - (+5.25955102e+00 + 5.44879576e-02 * T - 3.20685601e-05 * T2 + - 8.97677768e-09 * T3 - 9.66803716e-13 * T4) * - 0.0083932753078234; + species[149] = +5.44879576e-02 - 6.41371202e-05 * T + 2.69303330e-08 * T2 - + 3.86721486e-12 * T3; // species 150: A1CHOCHO - result += y[150] * - (+3.92023646e+00 + 5.90009596e-02 * T - 3.59224864e-05 * T2 + - 1.02976725e-08 * T3 - 1.12780488e-12 * T4) * - 0.0074552313358284; + species[150] = +5.90009596e-02 - 7.18449728e-05 * T + 3.08930175e-08 * T2 - + 4.51121952e-12 * T3; // species 151: A2OH - result += y[151] * - (+2.08930252e+01 + 3.10560066e-02 * T - 1.14407562e-05 * T2 + - 1.87872866e-09 * T3 - 1.13823881e-13 * T4) * - 0.0069361114771837; + species[151] = +3.10560066e-02 - 2.28815124e-05 * T + 5.63618598e-09 * T2 - + 4.55295524e-13 * T3; // species 152: A2CH2 - result += y[152] * - (+4.97463689e+00 + 7.11469171e-02 * T - 4.20246831e-05 * T2 + - 1.18025539e-08 * T3 - 1.27461838e-12 * T4) * - 0.0070825040901461; + species[152] = +7.11469171e-02 - 8.40493662e-05 * T + 3.54076617e-08 * T2 - + 5.09847352e-12 * T3; // species 153: A2CH2O - result += y[153] * - (+3.88859655e+00 + 7.80883481e-02 * T - 4.70476187e-05 * T2 + - 1.33962476e-08 * T3 - 1.46069161e-12 * T4) * - 0.0063616469031503; + species[153] = +7.80883481e-02 - 9.40952374e-05 * T + 4.01887428e-08 * T2 - + 5.84276644e-12 * T3; // species 154: A2CHO - result += y[154] * - (-5.55792190e-01 + 8.73748443e-02 * T - 5.61818352e-05 * T2 + - 1.67233286e-08 * T3 - 1.88092851e-12 * T4) * - 0.0064027045023818; + species[154] = +8.73748443e-02 - 1.12363670e-04 * T + 5.01699858e-08 * T2 - + 7.52371404e-12 * T3; // species 155: A2O - result += y[155] * - (+2.10591364e+01 + 2.82563070e-02 * T - 1.03328686e-05 * T2 + - 1.68867034e-09 * T3 - 1.01974767e-13 * T4) * - 0.0069849474382705; + species[155] = +2.82563070e-02 - 2.06657372e-05 * T + 5.06601102e-09 * T2 - + 4.07899068e-13 * T3; // species 156: OC6H4O - result += y[156] * - (+5.70290193e+00 + 3.85045001e-02 * T - 2.28744718e-05 * T2 + - 6.43291874e-09 * T3 - 6.94257842e-13 * T4) * - 0.0092510361160450; + species[156] = +3.85045001e-02 - 4.57489436e-05 * T + 1.92987562e-08 * T2 - + 2.77703137e-12 * T3; // species 157: N2 - result += y[157] * - (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + - 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[157] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; } // species with no change at a midpoint T // species 21: AR - result += y[21] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0250312891113892; - - cpbs = result * 8.31446261815324e+07; + species[21] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[158]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[158]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 158; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -11808,1573 +11158,1573 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 0: H result += y[0] * - (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * 0.9920634920634921; // species 1: O2 result += y[1] * - (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * 0.0312519532470779; // species 2: O result += y[2] * - (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * 0.0625039064941559; // species 3: OH result += y[3] * - (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * 0.0587993179279120; // species 4: H2 result += y[4] * - (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * 0.4960317460317460; // species 5: H2O result += y[5] * - (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * 0.0555092978073827; // species 6: CO2 result += y[6] * - (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * 0.0227226249176305; // species 7: HO2 result += y[7] * - (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * 0.0302975216627280; // species 8: H2O2 result += y[8] * - (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * 0.0293996589639560; // species 9: CO result += y[9] * - (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * 0.0357015351660121; // species 10: HCO result += y[10] * - (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * 0.0344613688055690; // species 11: C result += y[11] * - (+1.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - + (+2.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - 7.32234889e-10 * T3 + 2.66521446e-13 * T4) * 0.0832570144034635; // species 12: CH result += y[12] * - (+2.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + + (+3.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * 0.0768108149627468; // species 13: T-CH2 result += y[13] * - (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * 0.0712910814857061; // species 14: CH3 result += y[14] * - (+2.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - + (+3.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - 6.61810030e-09 * T3 + 2.46570740e-12 * T4) * 0.0665114732291320; // species 15: CH2O result += y[15] * - (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * 0.0333044694598015; // species 16: HCCO result += y[16] * - (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * 0.0243730044602598; // species 17: C2H result += y[17] * - (+1.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + + (+2.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * 0.0399520575309628; // species 18: CH2CO result += y[18] * - (+1.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + + (+2.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * 0.0237885672145967; // species 19: C2H2 result += y[19] * - (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * 0.0384054074813734; // species 20: S-CH2 result += y[20] * - (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * 0.0712910814857061; // species 22: CH3OH result += y[22] * - (+4.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - + (+5.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * 0.0312090381374446; // species 23: CH2OH result += y[23] * - (+2.86388918e+00 + 5.59672304e-03 * T + 5.93271791e-06 * T2 - + (+3.86388918e+00 + 5.59672304e-03 * T + 5.93271791e-06 * T2 - 1.04532012e-08 * T3 + 4.36967278e-12 * T4) * 0.0322227234645872; // species 24: CH3O result += y[24] * - (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - 7.37763600e-09 * T3 + 2.07561000e-12 * T4) * 0.0322227234645872; // species 25: CH4 result += y[25] * - (+4.14911468e+00 - 1.36622009e-02 * T + 4.91453921e-05 * T2 - + (+5.14911468e+00 - 1.36622009e-02 * T + 4.91453921e-05 * T2 - 4.84246767e-08 * T3 + 1.66603441e-11 * T4) * 0.0623324814560868; // species 26: CH3O2 result += y[26] * - (+3.76597792e+00 - 3.51077148e-03 * T + 4.54394152e-05 * T2 - + (+4.76597792e+00 - 3.51077148e-03 * T + 4.54394152e-05 * T2 - 5.66763729e-08 * T3 + 2.21591482e-11 * T4) * 0.0212616673399528; // species 27: C2H3 result += y[27] * - (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * 0.0369740442209569; // species 28: C2H4 result += y[28] * - (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * 0.0356455407428531; // species 29: C2H5 result += y[29] * - (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * 0.0344091941366733; // species 30: HCCOH result += y[30] * - (+2.42373300e-01 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + + (+1.24237330e+00 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + 4.31371310e-08 * T3 - 1.40145940e-11 * T4) * 0.0237885672145967; // species 31: CH2CHO result += y[31] * - (+9.68573300e-02 + 2.20228796e-02 * T - 1.44583444e-05 * T2 + + (+1.09685733e+00 + 2.20228796e-02 * T - 1.44583444e-05 * T2 + 3.00779578e-09 * T3 + 6.08992877e-13 * T4) * 0.0232315019165989; // species 32: CH3CHO result += y[32] * - (+4.06538560e-01 + 2.16984438e-02 * T - 1.47573265e-05 * T2 + + (+1.40653856e+00 + 2.16984438e-02 * T - 1.47573265e-05 * T2 + 7.30435478e-09 * T3 - 2.09119467e-12 * T4) * 0.0226999296302181; // species 33: H2C2 result += y[33] * - (+2.28154830e+00 + 6.97647910e-03 * T - 2.38552440e-06 * T2 - + (+3.28154830e+00 + 6.97647910e-03 * T - 2.38552440e-06 * T2 - 1.21044320e-09 * T3 + 9.81895450e-13 * T4) * 0.0384054074813734; // species 34: C2H5O result += y[34] * - (-5.05579292e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + + (+4.94420708e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * 0.0221921395441735; // species 35: N-C3H7 result += y[35] * - (+4.75473000e-02 + 2.60077940e-02 * T + 2.35622520e-06 * T2 - + (+1.04754730e+00 + 2.60077940e-02 * T + 2.35622520e-06 * T2 - 1.95923170e-08 * T3 + 9.36801160e-12 * T4) * 0.0232077792476038; // species 36: C2H6 result += y[36] * - (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * 0.0332557366145660; // species 37: C3H8 result += y[37] * - (-6.64461900e-02 + 2.64245790e-02 * T + 6.10597270e-06 * T2 - + (+9.33553810e-01 + 2.64245790e-02 * T + 6.10597270e-06 * T2 - 2.19774990e-08 * T3 + 9.51492530e-12 * T4) * 0.0226772796335352; // species 38: C3H6 result += y[38] * - (-1.00229262e+00 + 3.10261065e-02 * T - 1.67151548e-05 * T2 + + (-2.29261670e-03 + 3.10261065e-02 * T - 1.67151548e-05 * T2 + 1.89594170e-09 * T3 + 1.24957915e-12 * T4) * 0.0237636938285687; // species 39: C3H3 result += y[39] * - (+4.02992380e-01 + 3.01773327e-02 * T - 3.98449373e-05 * T2 + + (+1.40299238e+00 + 3.01773327e-02 * T - 3.98449373e-05 * T2 + 2.93534629e-08 * T3 - 8.70554579e-12 * T4) * 0.0256036049875823; // species 40: P-C3H4 result += y[40] * - (+4.61753230e-01 + 2.46026602e-02 * T - 1.90219395e-05 * T2 + + (+1.46175323e+00 + 2.46026602e-02 * T - 1.90219395e-05 * T2 + 8.60363422e-09 * T3 - 1.66729240e-12 * T4) * 0.0249594409085237; // species 41: A-C3H4 result += y[41] * - (-6.31071735e-01 + 2.89351397e-02 * T - 2.44386408e-05 * T2 + + (+3.68928265e-01 + 2.89351397e-02 * T - 2.44386408e-05 * T2 + 1.12547166e-08 * T3 - 2.03040262e-12 * T4) * 0.0249594409085237; // species 42: S-C3H5 result += y[42] * - (-6.86893419e-01 + 3.18769663e-02 * T - 2.53420013e-05 * T2 + + (+3.13106581e-01 + 3.18769663e-02 * T - 2.53420013e-05 * T2 + 1.02999073e-08 * T3 - 1.35301854e-12 * T4) * 0.0243468945535997; // species 43: N-C4H3 result += y[43] * - (-1.03551750e+00 + 4.30508503e-02 * T - 5.75729147e-05 * T2 + + (-3.55175031e-02 + 4.30508503e-02 * T - 5.75729147e-05 * T2 + 4.15883142e-08 * T3 - 1.20750857e-11 * T4) * 0.0195817341583771; // species 44: C2H3CHO result += y[44] * - (-7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + (+2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * 0.0178367579908676; // species 45: A-C3H5 result += y[45] * - (-2.03516444e+00 + 3.75043366e-02 * T - 3.26381242e-05 * T2 + + (-1.03516444e+00 + 3.75043366e-02 * T - 3.26381242e-05 * T2 + 1.47662613e-08 * T3 - 2.43741154e-12 * T4) * 0.0243468945535997; // species 46: C2O result += y[46] * - (+1.86278214e+00 + 1.19701204e-02 * T - 1.80851222e-05 * T2 + + (+2.86278214e+00 + 1.19701204e-02 * T - 1.80851222e-05 * T2 + 1.52777730e-08 * T3 - 5.20063163e-12 * T4) * 0.0249868818870093; // species 47: C4H4 result += y[47] * - (-1.23134335e+00 + 4.11814497e-02 * T - 4.47624056e-05 * T2 + + (-2.31343354e-01 + 4.11814497e-02 * T - 4.47624056e-05 * T2 + 2.75434157e-08 * T3 - 7.06376813e-12 * T4) * 0.0192027037406867; // species 48: C3H2 result += y[48] * - (+3.52861333e+00 + 1.77565501e-02 * T - 2.54882946e-05 * T2 + + (+4.52861333e+00 + 1.77565501e-02 * T - 2.54882946e-05 * T2 + 2.01674629e-08 * T3 - 6.28544707e-12 * T4) * 0.0262818996557071; // species 49: C3H2O result += y[49] * - (+8.94019820e-01 + 2.66301486e-02 * T - 2.97185216e-05 * T2 + + (+1.89401982e+00 + 2.66301486e-02 * T - 2.97185216e-05 * T2 + 1.94290386e-08 * T3 - 5.43402767e-12 * T4) * 0.0185020722320900; // species 50: C4H2 result += y[50] * - (-8.26674788e-01 + 4.53949030e-02 * T - 7.30123830e-05 * T2 + + (+1.73325212e-01 + 4.53949030e-02 * T - 7.30123830e-05 * T2 + 5.95251736e-08 * T3 - 1.87484716e-11 * T4) * 0.0199760287654814; // species 51: I-C4H3 result += y[51] * - (+2.02566263e+00 + 3.04693624e-02 * T - 3.68345185e-05 * T2 + + (+3.02566263e+00 + 3.04693624e-02 * T - 3.68345185e-05 * T2 + 2.60035352e-08 * T3 - 7.62154351e-12 * T4) * 0.0195817341583771; // species 52: T-C3H5 result += y[52] * - (-1.19019372e-01 + 2.96361924e-02 * T - 2.52725602e-05 * T2 + + (+8.80980628e-01 + 2.96361924e-02 * T - 2.52725602e-05 * T2 + 1.43651816e-08 * T3 - 3.89566621e-12 * T4) * 0.0243468945535997; // species 53: C3H5O result += y[53] * - (+1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + (+1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * 0.0175217269414073; // species 54: C4H result += y[54] * - (+2.23559253e+00 + 2.27091533e-02 * T - 3.18443291e-05 * T2 + + (+3.23559253e+00 + 2.27091533e-02 * T - 3.18443291e-05 * T2 + 2.44864804e-08 * T3 - 7.57986440e-12 * T4) * 0.0203865285819131; // species 55: C8H2 result += y[55] * - (-1.32670161e+00 + 9.43328676e-02 * T - 1.72876384e-04 * T2 + + (-3.26701608e-01 + 9.43328676e-02 * T - 1.72876384e-04 * T2 + 1.56816538e-07 * T3 - 5.40488426e-11 * T4) * 0.0101932642909565; // species 56: C6H2 result += y[56] * - (-1.54109216e+00 + 7.45326280e-02 * T - 1.35782520e-04 * T2 + + (-5.41092160e-01 + 7.45326280e-02 * T - 1.35782520e-04 * T2 + 1.22266300e-07 * T3 - 4.18252070e-11 * T4) * 0.0134985556545450; // species 57: C4H6 result += y[57] * - (+3.01336263e+00 + 4.44626850e-03 * T + 7.80683019e-05 * T2 - + (+4.01336263e+00 + 4.44626850e-03 * T + 7.80683019e-05 * T2 - 1.11674129e-07 * T3 + 4.60753846e-11 * T4) * 0.0184870221104784; // species 58: N-C4H5 result += y[58] * - (-2.16849950e+00 + 4.79006074e-02 * T - 5.12377002e-05 * T2 + + (-1.16849950e+00 + 4.79006074e-02 * T - 5.12377002e-05 * T2 + 3.06244264e-08 * T3 - 7.59906965e-12 * T4) * 0.0188380679677492; // species 59: I-C4H5 result += y[59] * - (-1.33190550e+00 + 4.40163876e-02 * T - 4.27690246e-05 * T2 + + (-3.31905498e-01 + 4.40163876e-02 * T - 4.27690246e-05 * T2 + 2.31284316e-08 * T3 - 5.17171519e-12 * T4) * 0.0188380679677492; // species 60: A1 result += y[60] * - (-6.51558393e+00 + 6.45453225e-02 * T - 4.41402928e-05 * T2 + + (-5.51558393e+00 + 6.45453225e-02 * T - 4.41402928e-05 * T2 + 7.47712161e-09 * T3 + 3.10282254e-12 * T4) * 0.0128018024937911; // species 61: N-C7H16 result += y[61] * - (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + (-1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * 0.0099795419390250; // species 62: C5H11 result += y[62] * - (-1.90525591e+00 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + + (-9.05255912e-01 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + 1.46093470e-08 * T3 - 2.18859615e-12 * T4) * 0.0140561966743039; // species 63: P-C4H9 result += y[63] * - (-1.43777972e+00 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + + (-4.37779725e-01 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + 1.09786472e-08 * T3 - 1.62010664e-12 * T4) * 0.0175082288675678; // species 64: C7H15 result += y[64] * - (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + (-3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * 0.0100809500287307; // species 65: P-C4H8 result += y[65] * - (-1.83137209e+00 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + + (-8.31372089e-01 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * 0.0178227703714265; // species 66: C5H10 result += y[66] * - (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * 0.0142582162971412; // species 67: C7H14 result += y[67] * - (-3.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + + (-2.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + 1.87705822e-08 * T3 - 2.67571220e-12 * T4) * 0.0101844402122437; // species 68: C7H15O result += y[68] * - (-1.45918993e+00 + 8.74464647e-02 * T - 5.69015135e-05 * T2 + + (-4.59189934e-01 + 8.74464647e-02 * T - 5.69015135e-05 * T2 + 1.92195908e-08 * T3 - 2.68753465e-12 * T4) * 0.0086808569742005; // species 69: C3H7CHO result += y[69] * - (+8.74159590e-01 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + + (+1.87415959e+00 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + 6.26913673e-09 * T3 - 6.09443908e-13 * T4) * 0.0138682790852483; // species 70: C4H7 result += y[70] * - (+4.07355313e+00 + 5.27619329e-03 * T + 6.23441322e-05 * T2 - + (+5.07355313e+00 + 5.27619329e-03 * T + 6.23441322e-05 * T2 - 8.54203458e-08 * T3 + 3.45890031e-11 * T4) * 0.0181488203266788; // species 71: C7H13 result += y[71] * - (-3.01707658e+00 + 8.08915559e-02 * T - 5.43383904e-05 * T2 + + (-2.01707658e+00 + 8.08915559e-02 * T - 5.43383904e-05 * T2 + 1.88066108e-08 * T3 - 2.66059253e-12 * T4) * 0.0102900772784804; // species 72: C5H9 result += y[72] * - (-2.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + + (-1.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + 1.26883901e-08 * T3 - 1.78538835e-12 * T4) * 0.0144661275623128; // species 73: C4H7O result += y[73] * - (-2.60619192e+00 + 5.58562682e-02 * T - 4.35595767e-05 * T2 + + (-1.60619192e+00 + 5.58562682e-02 * T - 4.35595767e-05 * T2 + 1.70589279e-08 * T3 - 2.65635180e-12 * T4) * 0.0140648954275025; // species 74: N-C3H7O result += y[74] * - (-7.10293486e-01 + 3.93075560e-02 * T - 2.48069355e-05 * T2 + + (+2.89706514e-01 + 3.93075560e-02 * T - 2.48069355e-05 * T2 + 8.07083573e-09 * T3 - 1.07998290e-12 * T4) * 0.0169239101001895; // species 75: I-C8H18 result += y[75] * - (-5.20868893e+00 + 1.11440581e-01 * T - 7.91346582e-05 * T2 + + (-4.20868893e+00 + 1.11440581e-01 * T - 7.91346582e-05 * T2 + 2.92406242e-08 * T3 - 4.43743191e-12 * T4) * 0.0087541144337839; // species 76: Y-C7H15 result += y[76] * - (+3.08971060e-01 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + + (+1.30897106e+00 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + 5.82888256e-09 * T3 + 3.54427314e-14 * T4) * 0.0100809500287307; // species 77: I-C4H8 result += y[77] * - (-6.15668270e-02 + 3.90547287e-02 * T - 2.16437148e-05 * T2 + + (+9.38433173e-01 + 3.90547287e-02 * T - 2.16437148e-05 * T2 + 5.87267077e-09 * T3 - 6.14435479e-13 * T4) * 0.0178227703714265; // species 78: I-C3H7 result += y[78] * - (+7.13300000e-01 + 2.54261600e-02 * T + 1.58080800e-06 * T2 - + (+1.71330000e+00 + 2.54261600e-02 * T + 1.58080800e-06 * T2 - 1.82128600e-08 * T3 + 8.82771000e-12 * T4) * 0.0232077792476038; // species 79: T-C4H9 result += y[79] * - (-3.73729203e+00 + 4.55390345e-02 * T - 2.26390939e-05 * T2 + + (-2.73729203e+00 + 4.55390345e-02 * T - 2.26390939e-05 * T2 + 4.56951052e-09 * T3 - 1.55321795e-13 * T4) * 0.0175082288675678; // species 80: C-C8H17 result += y[80] * - (-1.09731597e+00 + 8.92653724e-02 * T - 5.12873814e-05 * T2 + + (-9.73159697e-02 + 8.92653724e-02 * T - 5.12873814e-05 * T2 + 1.37640528e-08 * T3 - 1.27788396e-12 * T4) * 0.0088320497421041; // species 81: Y-C7H14 result += y[81] * - (-1.84223265e+00 + 7.89798297e-02 * T - 5.04574475e-05 * T2 + + (-8.42232649e-01 + 7.89798297e-02 * T - 5.04574475e-05 * T2 + 1.68934048e-08 * T3 - 2.37201987e-12 * T4) * 0.0101844402122437; // species 82: D-C8H17O result += y[82] * - (-4.80491312e+00 + 1.15184609e-01 * T - 8.57614185e-05 * T2 + + (-3.80491312e+00 + 1.15184609e-01 * T - 8.57614185e-05 * T2 + 3.31877927e-08 * T3 - 5.24475393e-12 * T4) * 0.0077385604729808; // species 83: CH3COCH3 result += y[83] * - (+4.55638920e+00 - 2.83863547e-03 * T + 7.05722951e-05 * T2 - + (+5.55638920e+00 - 2.83863547e-03 * T + 7.05722951e-05 * T2 - 8.78130984e-08 * T3 + 3.40290951e-11 * T4) * 0.0172176308539945; // species 84: I-C4H7 result += y[84] * - (-1.00072088e+00 + 4.36495730e-02 * T - 3.16385877e-05 * T2 + + (-7.20881697e-04 + 4.36495730e-02 * T - 3.16385877e-05 * T2 + 1.23984983e-08 * T3 - 2.04378360e-12 * T4) * 0.0181488203266788; // species 85: X-C7H13 result += y[85] * - (-1.30678329e+00 + 7.20691145e-02 * T - 4.20233916e-05 * T2 + + (-3.06783292e-01 + 7.20691145e-02 * T - 4.20233916e-05 * T2 + 1.20050088e-08 * T3 - 1.32605214e-12 * T4) * 0.0102900772784804; // species 86: I-C3H5CHO result += y[86] * - (-3.72816207e-01 + 4.66780254e-02 * T - 3.74430631e-05 * T2 + + (+6.27183793e-01 + 4.66780254e-02 * T - 3.74430631e-05 * T2 + 1.58330542e-08 * T3 - 2.73952155e-12 * T4) * 0.0142671669686550; // species 87: T-C4H9O result += y[87] * - (-1.77046407e+00 + 5.81926660e-02 * T - 4.36197921e-05 * T2 + + (-7.70464068e-01 + 5.81926660e-02 * T - 4.36197921e-05 * T2 + 1.74942219e-08 * T3 - 2.91836040e-12 * T4) * 0.0136770840456815; // species 88: I-C4H7O result += y[88] * - (+7.47006870e-01 + 4.07783436e-02 * T - 2.44750243e-05 * T2 + + (+1.74700687e+00 + 4.07783436e-02 * T - 2.44750243e-05 * T2 + 7.06502958e-09 * T3 - 7.51570589e-13 * T4) * 0.0140648954275025; // species 89: C5H4CH2 result += y[89] * - (-6.34007612e+00 + 7.17283827e-02 * T - 6.45824457e-05 * T2 + + (-5.34007612e+00 + 7.17283827e-02 * T - 6.45824457e-05 * T2 + 2.78691157e-08 * T3 - 3.95001455e-12 * T4) * 0.0128018024937911; // species 90: A1- result += y[90] * - (-5.87654845e+00 + 6.26805782e-02 * T - 4.87402286e-05 * T2 + + (-4.87654845e+00 + 6.26805782e-02 * T - 4.87402286e-05 * T2 + 1.41122287e-08 * T3 + 5.18518312e-13 * T4) * 0.0129691593390916; // species 91: A1C2H2 result += y[91] * - (-7.30997035e+00 + 9.50907829e-02 * T - 9.55699336e-05 * T2 + + (-6.30997035e+00 + 9.50907829e-02 * T - 9.55699336e-05 * T2 + 4.96808010e-08 * T3 - 1.01792181e-11 * T4) * 0.0096951834328706; // species 92: A1C2H3 result += y[92] * - (-6.38499941e+00 + 8.20365155e-02 * T - 5.34461878e-05 * T2 + + (-5.38499941e+00 + 8.20365155e-02 * T - 5.34461878e-05 * T2 + 5.59095007e-09 * T3 + 5.61139050e-12 * T4) * 0.0096013518703433; // species 93: A1C2H result += y[93] * - (-6.21036925e+00 + 8.65551944e-02 * T - 8.45007483e-05 * T2 + + (-5.21036925e+00 + 8.65551944e-02 * T - 8.45007483e-05 * T2 + 4.21920706e-08 * T3 - 8.16766167e-12 * T4) * 0.0097908670791885; // species 94: A1C2H* result += y[94] * - (-5.42757639e+00 + 8.36668645e-02 * T - 8.70106362e-05 * T2 + + (-4.42757639e+00 + 8.36668645e-02 * T - 8.70106362e-05 * T2 + 4.70285661e-08 * T3 - 1.01816985e-11 * T4) * 0.0098884581915988; // species 95: A1C2H3* result += y[95] * - (-6.36214520e+00 + 8.67033297e-02 * T - 7.54297960e-05 * T2 + + (-5.36214520e+00 + 8.67033297e-02 * T - 7.54297960e-05 * T2 + 3.01139854e-08 * T3 - 3.40681418e-12 * T4) * 0.0096951834328706; // species 96: A2- result += y[96] * - (-9.02718034e+00 + 1.02924518e-01 * T - 8.34272010e-05 * T2 + + (-8.02718034e+00 + 1.02924518e-01 * T - 8.34272010e-05 * T2 + 2.72135383e-08 * T3 - 7.24559554e-13 * T4) * 0.0078637371624491; // species 97: A2 result += y[97] * - (-9.72434585e+00 + 1.05376008e-01 * T - 8.01710690e-05 * T2 + + (-8.72434585e+00 + 1.05376008e-01 * T - 8.01710690e-05 * T2 + 2.18545974e-08 * T3 + 1.42066606e-12 * T4) * 0.0078018942999360; // species 98: A2* result += y[98] * - (-9.00768796e+00 + 1.03041289e-01 * T - 8.38190998e-05 * T2 + + (-8.00768796e+00 + 1.03041289e-01 * T - 8.38190998e-05 * T2 + 2.76491726e-08 * T3 - 8.88842208e-13 * T4) * 0.0078637371624491; // species 99: A2C2H2A result += y[99] * - (-1.02678487e+01 + 1.35043130e-01 * T - 1.29791842e-04 * T2 + + (-9.26784872e+00 + 1.35043130e-01 * T - 1.29791842e-04 * T2 + 6.27220331e-08 * T3 - 1.16348577e-11 * T4) * 0.0065272447194590; // species 100: A2C2H2B result += y[100] * - (-1.03851882e+01 + 1.34825796e-01 * T - 1.28962273e-04 * T2 + + (-9.38518818e+00 + 1.34825796e-01 * T - 1.28962273e-04 * T2 + 6.14480428e-08 * T3 - 1.09467156e-11 * T4) * 0.0065272447194590; // species 101: A2C2HA result += y[101] * - (-9.23047877e+00 + 1.26053176e-01 * T - 1.17499124e-04 * T2 + + (-8.23047877e+00 + 1.26053176e-01 * T - 1.17499124e-04 * T2 + 5.36790980e-08 * T3 - 8.85462308e-12 * T4) * 0.0065704749139268; // species 102: A2C2HB result += y[102] * - (-9.22579974e+00 + 1.26247551e-01 * T - 1.18140742e-04 * T2 + + (-8.22579974e+00 + 1.26247551e-01 * T - 1.18140742e-04 * T2 + 5.43987363e-08 * T3 - 9.12584671e-12 * T4) * 0.0065704749139268; // species 103: A2C2HA* result += y[103] * - (-8.36585075e+00 + 1.22557991e-01 * T - 1.18737276e-04 * T2 + + (-7.36585075e+00 + 1.22557991e-01 * T - 1.18737276e-04 * T2 + 5.73940282e-08 * T3 - 1.05058631e-11 * T4) * 0.0066142815567373; // species 104: A2C2HB* result += y[104] * - (-8.35510706e+00 + 1.22525336e-01 * T - 1.18741281e-04 * T2 + + (-7.35510706e+00 + 1.22525336e-01 * T - 1.18741281e-04 * T2 + 5.74311178e-08 * T3 - 1.05232765e-11 * T4) * 0.0066142815567373; // species 105: A2R5 result += y[105] * - (-1.15497902e+01 + 1.25536790e-01 * T - 1.03646045e-04 * T2 + + (-1.05497902e+01 + 1.25536790e-01 * T - 1.03646045e-04 * T2 + 3.52989130e-08 * T3 - 1.64508384e-12 * T4) * 0.0065704749139268; // species 106: A2R5- result += y[106] * - (-1.07969902e+01 + 1.22277213e-01 * T - 1.04932509e-04 * T2 + + (-9.79699017e+00 + 1.22277213e-01 * T - 1.04932509e-04 * T2 + 3.87946409e-08 * T3 - 3.16289661e-12 * T4) * 0.0066142815567373; // species 107: A2R5C2H2 result += y[107] * - (-1.07988874e+01 + 1.45400515e-01 * T - 1.28359949e-04 * T2 + + (-9.79888742e+00 + 1.45400515e-01 * T - 1.28359949e-04 * T2 + 5.15868534e-08 * T3 - 6.01742362e-12 * T4) * 0.0056425129495672; // species 108: A2R5C2H result += y[108] * - (-1.09519960e+01 + 1.45413562e-01 * T - 1.39200806e-04 * T2 + + (-9.95199604e+00 + 1.45413562e-01 * T - 1.39200806e-04 * T2 + 6.55032994e-08 * T3 - 1.13836596e-11 * T4) * 0.0056747891815819; // species 109: A2R5C2H* result += y[109] * - (-1.00909003e+01 + 1.41918164e-01 * T - 1.40371367e-04 * T2 + + (-9.09090029e+00 + 1.41918164e-01 * T - 1.40371367e-04 * T2 + 6.90982381e-08 * T3 - 1.29788015e-11 * T4) * 0.0057074367901375; // species 110: P2 result += y[110] * - (-1.29438051e+01 + 1.42163159e-01 * T - 1.33497449e-04 * T2 + + (-1.19438051e+01 + 1.42163159e-01 * T - 1.33497449e-04 * T2 + 6.20505718e-08 * T3 - 1.05766664e-11 * T4) * 0.0064845796695458; // species 111: P2- result += y[111] * - (-1.05009173e+01 + 1.25210503e-01 * T - 9.83718223e-05 * T2 + + (-9.50091731e+00 + 1.25210503e-01 * T - 9.83718223e-05 * T2 + 2.75934175e-08 * T3 + 1.67954345e-12 * T4) * 0.0065272447194590; // species 112: A3- result += y[112] * - (-1.18881743e+01 + 1.41187077e-01 * T - 1.13531428e-04 * T2 + + (-1.08881743e+01 + 1.41187077e-01 * T - 1.13531428e-04 * T2 + 3.59175357e-08 * T3 - 4.50212032e-13 * T4) * 0.0056425129495672; // species 113: A3 result += y[113] * - (-1.25461369e+01 + 1.43758163e-01 * T - 1.10869124e-04 * T2 + + (-1.15461369e+01 + 1.43758163e-01 * T - 1.10869124e-04 * T2 + 3.12180141e-08 * T3 + 1.45975232e-12 * T4) * 0.0056106017931483; // species 114: A3* result += y[114] * - (-1.18881743e+01 + 1.41187077e-01 * T - 1.13531428e-04 * T2 + + (-1.08881743e+01 + 1.41187077e-01 * T - 1.13531428e-04 * T2 + 3.59175357e-08 * T3 - 4.50212032e-13 * T4) * 0.0056425129495672; // species 115: A3R5- result += y[115] * - (-1.35419370e+01 + 1.60371016e-01 * T - 1.35029003e-04 * T2 + + (-1.25419370e+01 + 1.60371016e-01 * T - 1.35029003e-04 * T2 + 4.76044093e-08 * T3 - 2.93662303e-12 * T4) * 0.0049689934806806; // species 116: A3R5 result += y[116] * - (-1.42241574e+01 + 1.62862647e-01 * T - 1.31967056e-04 * T2 + + (-1.32241574e+01 + 1.62862647e-01 * T - 1.31967056e-04 * T2 + 4.24393865e-08 * T3 - 8.53171724e-13 * T4) * 0.0049442290957994; // species 117: A4 result += y[117] * - (-1.41524443e+01 + 1.60878843e-01 * T - 1.27719717e-04 * T2 + + (-1.31524443e+01 + 1.60878843e-01 * T - 1.27719717e-04 * T2 + 3.90918898e-08 * T3 + 7.43991125e-14 * T4) * 0.0049442290957994; // species 118: A4- result += y[118] * - (-1.33671835e+01 + 1.57657515e-01 * T - 1.29243633e-04 * T2 + + (-1.23671835e+01 + 1.57657515e-01 * T - 1.29243633e-04 * T2 + 4.28629673e-08 * T3 - 1.54491879e-12 * T4) * 0.0049689934806806; // species 119: A4R5 result += y[119] * - (-1.57695663e+01 + 1.79658022e-01 * T - 1.48189900e-04 * T2 + + (-1.47695663e+01 + 1.79658022e-01 * T - 1.48189900e-04 * T2 + 4.97722102e-08 * T3 - 2.06437335e-12 * T4) * 0.0044193425785980; // species 120: FLTN result += y[120] * - (-1.39396091e+01 + 1.60319722e-01 * T - 1.26452254e-04 * T2 + + (-1.29396091e+01 + 1.60319722e-01 * T - 1.26452254e-04 * T2 + 3.76049108e-08 * T3 + 6.84839205e-13 * T4) * 0.0049442290957994; // species 121: C5H6 result += y[121] * - (-6.13691194e+00 + 6.06953453e-02 * T - 4.60552837e-05 * T2 + + (-5.13691194e+00 + 6.06953453e-02 * T - 4.60552837e-05 * T2 + 1.28457201e-08 * T3 + 7.41214852e-13 * T4) * 0.0151279064490265; // species 122: C5H5 result += y[122] * - (-8.37844042e+00 + 9.72391818e-02 * T - 1.69579138e-04 * T2 + + (-7.37844042e+00 + 9.72391818e-02 * T - 1.69579138e-04 * T2 + 1.51818667e-07 * T3 - 5.12075479e-11 * T4) * 0.0153621629925494; // species 123: T-C5H5O result += y[123] * - (-7.69563990e-01 + 3.23225720e-02 * T + 2.89009080e-05 * T2 - + (+2.30436010e-01 + 3.23225720e-02 * T + 2.89009080e-05 * T2 - 7.06806130e-08 * T3 + 3.34071740e-11 * T4) * 0.0123313685352800; // species 124: C5H4O result += y[124] * - (-4.64380971e+00 + 6.14329196e-02 * T - 5.92149236e-05 * T2 + + (-3.64380971e+00 + 6.14329196e-02 * T - 5.92149236e-05 * T2 + 2.83233356e-08 * T3 - 5.02726134e-12 * T4) * 0.0124865769298005; // species 125: S-C5H5O result += y[125] * - (-4.07776000e+00 + 5.25816790e-02 * T - 2.88565130e-05 * T2 - + (-3.07776000e+00 + 5.25816790e-02 * T - 2.88565130e-05 * T2 - 3.38854790e-09 * T3 + 6.33613990e-12 * T4) * 0.0123313685352800; // species 126: C9H8 result += y[126] * - (-9.12447817e+00 + 9.77657067e-02 * T - 7.30435974e-05 * T2 + + (-8.12447817e+00 + 9.77657067e-02 * T - 7.30435974e-05 * T2 + 1.88295010e-08 * T3 + 1.84033213e-12 * T4) * 0.0086085930976301; // species 127: C9H7 result += y[127] * - (-9.73685384e+00 + 1.03421636e-01 * T - 9.23423393e-05 * T2 + + (-8.73685384e+00 + 1.03421636e-01 * T - 9.23423393e-05 * T2 + 3.75622958e-08 * T3 - 4.40605270e-12 * T4) * 0.0086839477226347; // species 128: A1CH2 result += y[128] * - (-7.07053038e+00 + 8.35201507e-02 * T - 7.41700083e-05 * T2 + + (-6.07053038e+00 + 8.35201507e-02 * T - 7.41700083e-05 * T2 + 3.13153847e-08 * T3 - 4.23670868e-12 * T4) * 0.0109729735661067; // species 129: C9H6O result += y[129] * - (-7.53928778e+00 + 9.69323286e-02 * T - 8.17698656e-05 * T2 + + (-6.53928778e+00 + 9.69323286e-02 * T - 8.17698656e-05 * T2 + 2.96699474e-08 * T3 - 2.24993392e-12 * T4) * 0.0076836783304904; // species 130: O-C6H4 result += y[130] * - (-4.46229657e+00 + 5.74016575e-02 * T - 4.92984369e-05 * T2 + + (-3.46229657e+00 + 5.74016575e-02 * T - 4.92984369e-05 * T2 + 1.90680483e-08 * T3 - 1.95430709e-12 * T4) * 0.0131409498278536; // species 131: A1CH3 result += y[131] * - (-5.54072038e+00 + 6.85427145e-02 * T - 3.57113024e-05 * T2 - + (-4.54072038e+00 + 6.85427145e-02 * T - 3.57113024e-05 * T2 - 4.19397642e-09 * T3 + 7.41779795e-12 * T4) * 0.0108529319195581; // species 132: A1OH result += y[132] * - (-4.56571190e+00 + 6.60135435e-02 * T - 3.92957818e-05 * T2 - + (-3.56571190e+00 + 6.60135435e-02 * T - 3.92957818e-05 * T2 - 3.62253930e-09 * T3 + 8.62415610e-12 * T4) * 0.0106255246352789; // species 133: HOA1CH3 result += y[133] * - (-3.49882920e+00 + 6.91527256e-02 * T - 2.88085659e-05 * T2 - + (-2.49882920e+00 + 6.91527256e-02 * T - 2.88085659e-05 * T2 - 1.72912650e-08 * T3 + 1.36326668e-11 * T4) * 0.0092472720547439; // species 134: OA1CH3 result += y[134] * - (-4.88641950e+00 + 7.84259616e-02 * T - 6.20806903e-05 * T2 + + (-3.88641950e+00 + 7.84259616e-02 * T - 6.20806903e-05 * T2 + 2.17166947e-08 * T3 - 1.65778530e-12 * T4) * 0.0093342792069596; // species 135: A1CH2O result += y[135] * - (-5.75332952e+00 + 7.85832217e-02 * T - 5.57118748e-05 * T2 + + (-4.75332952e+00 + 7.85832217e-02 * T - 5.57118748e-05 * T2 + 1.19664685e-08 * T3 + 2.51904475e-12 * T4) * 0.0093342792069596; // species 136: A1CH2OH result += y[136] * - (+1.85739935e+00 + 2.38770620e-02 * T + 8.40508017e-05 * T2 - + (+2.85739935e+00 + 2.38770620e-02 * T + 8.40508017e-05 * T2 - 1.33985586e-07 * T3 + 5.69938876e-11 * T4) * 0.0092472720547439; // species 137: A1CHO result += y[137] * - (-4.47171048e+00 + 6.92891889e-02 * T - 4.32603509e-05 * T2 + + (-3.47171048e+00 + 6.92891889e-02 * T - 4.32603509e-05 * T2 + 3.43871096e-09 * T3 + 4.81010261e-12 * T4) * 0.0094229392031963; // species 138: A1O result += y[138] * - (-5.51502441e+00 + 7.03951529e-02 * T - 5.92556211e-05 * T2 + + (-4.51502441e+00 + 7.03951529e-02 * T - 5.92556211e-05 * T2 + 2.12909623e-08 * T3 - 1.45168676e-12 * T4) * 0.0107405617313786; // species 139: A1CH3* result += y[139] * - (-4.91657299e+00 + 6.65870094e-02 * T - 3.99725038e-05 * T2 + + (-3.91657299e+00 + 6.65870094e-02 * T - 3.99725038e-05 * T2 + 2.04680797e-09 * T3 + 4.98559390e-12 * T4) * 0.0109729735661067; // species 140: A1C2H4 result += y[140] * - (-2.66700893e-01 + 4.59053158e-02 * T + 3.78257231e-05 * T2 - + (+7.33299107e-01 + 4.59053158e-02 * T + 3.78257231e-05 * T2 - 9.12367411e-08 * T3 + 4.25589678e-11 * T4) * 0.0095093191327501; // species 141: A1C2H5 result += y[141] * - (+2.40767220e-01 + 3.59132829e-02 * T + 7.54222474e-05 * T2 - + (+1.24076722e+00 + 3.59132829e-02 * T + 7.54222474e-05 * T2 - 1.31904301e-07 * T3 + 5.74746803e-11 * T4) * 0.0094190339838746; // species 142: C8H9O2 result += y[142] * - (-4.87929417e+00 + 8.98132066e-02 * T - 4.93685508e-05 * T2 - + (-3.87929417e+00 + 8.98132066e-02 * T - 4.93685508e-05 * T2 - 4.06345681e-09 * T3 + 9.57158935e-12 * T4) * 0.0072908616340279; // species 143: C8H8OOH result += y[143] * - (-4.87929417e+00 + 8.98132066e-02 * T - 4.93685508e-05 * T2 - + (-3.87929417e+00 + 8.98132066e-02 * T - 4.93685508e-05 * T2 - 4.06345681e-09 * T3 + 9.57158935e-12 * T4) * 0.0072908616340279; // species 144: OC8H7OOH result += y[144] * - (-2.93576547e+00 + 9.24900716e-02 * T - 6.09729593e-05 * T2 + + (-1.93576547e+00 + 9.24900716e-02 * T - 6.09729593e-05 * T2 + 7.89850275e-09 * T3 + 5.41026965e-12 * T4) * 0.0065725045843219; // species 145: A1CH3CH3 result += y[145] * - (-4.46066830e+00 + 7.17789316e-02 * T - 2.55611032e-05 * T2 - + (-3.46066830e+00 + 7.17789316e-02 * T - 2.55611032e-05 * T2 - 1.74870775e-08 * T3 + 1.22856956e-11 * T4) * 0.0094190339838746; // species 146: A1CH3CH2 result += y[146] * - (-6.06171538e+00 + 8.70708264e-02 * T - 6.45749806e-05 * T2 + + (-5.06171538e+00 + 8.70708264e-02 * T - 6.45749806e-05 * T2 + 1.84648642e-08 * T3 + 4.97871788e-13 * T4) * 0.0095093191327501; // species 147: A1CH3CHO result += y[147] * - (-3.28640538e+00 + 7.20780836e-02 * T - 3.23578774e-05 * T2 - + (-2.28640538e+00 + 7.20780836e-02 * T - 3.23578774e-05 * T2 - 1.04515180e-08 * T3 + 9.86065956e-12 * T4) * 0.0083228604006625; // species 148: A2CH3 result += y[148] * - (-8.20788596e+00 + 1.09244669e-01 * T - 7.11311046e-05 * T2 + + (-7.20788596e+00 + 1.09244669e-01 * T - 7.11311046e-05 * T2 + 9.43727348e-09 * T3 + 6.02816350e-12 * T4) * 0.0070322993509188; // species 149: A1CHOCH2 result += y[149] * - (-4.91654934e+00 + 8.75542631e-02 * T - 7.17106548e-05 * T2 + + (-3.91654934e+00 + 8.75542631e-02 * T - 7.17106548e-05 * T2 + 2.57664520e-08 * T3 - 2.00458849e-12 * T4) * 0.0083932753078234; // species 150: A1CHOCHO result += y[150] * - (-2.05921174e+00 + 7.25550600e-02 * T - 3.97445378e-05 * T2 - + (-1.05921174e+00 + 7.25550600e-02 * T - 3.97445378e-05 * T2 - 2.80273311e-09 * T3 + 7.21999995e-12 * T4) * 0.0074552313358284; // species 151: A2OH result += y[151] * - (-3.08768263e+00 + 7.68099506e-02 * T - 1.53593023e-05 * T2 - + (-2.08768263e+00 + 7.68099506e-02 * T - 1.53593023e-05 * T2 - 4.04657632e-08 * T3 + 2.33759779e-11 * T4) * 0.0069361114771837; // species 152: A2CH2 result += y[152] * - (-1.03327958e+01 + 1.23840886e-01 * T - 1.08233582e-04 * T2 + + (-9.33279584e+00 + 1.23840886e-01 * T - 1.08233582e-04 * T2 + 4.33681755e-08 * T3 - 5.01787746e-12 * T4) * 0.0070825040901461; // species 153: A2CH2O result += y[153] * - (-8.78907165e+00 + 1.18258386e-01 * T - 8.92609860e-05 * T2 + + (-7.78907165e+00 + 1.18258386e-01 * T - 8.92609860e-05 * T2 + 2.40235423e-08 * T3 + 1.63301166e-12 * T4) * 0.0063616469031503; // species 154: A2CHO result += y[154] * - (-5.87929110e+00 + 9.83093630e-02 * T - 4.54845339e-05 * T2 - + (-4.87929110e+00 + 9.83093630e-02 * T - 4.54845339e-05 * T2 - 2.01808344e-08 * T3 + 1.77149134e-11 * T4) * 0.0064027045023818; // species 155: A2O result += y[155] * - (-2.15176448e+00 + 6.11354512e-02 * T + 3.20151083e-05 * T2 - + (-1.15176448e+00 + 6.11354512e-02 * T + 3.20151083e-05 * T2 - 9.94285290e-08 * T3 + 4.79990043e-11 * T4) * 0.0069849474382705; // species 156: OC6H4O result += y[156] * - (-3.04371804e+00 + 6.60964467e-02 * T - 5.67977439e-05 * T2 + + (-2.04371804e+00 + 6.60964467e-02 * T - 5.67977439e-05 * T2 + 2.24901031e-08 * T3 - 2.67349671e-12 * T4) * 0.0092510361160450; // species 157: N2 result += y[157] * - (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * 0.0356964374955379; } else { // species 0: H result += y[0] * - (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * 0.9920634920634921; // species 1: O2 result += y[1] * - (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * 0.0312519532470779; // species 2: O result += y[2] * - (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * 0.0625039064941559; // species 3: OH result += y[3] * - (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * 0.0587993179279120; // species 4: H2 result += y[4] * - (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * 0.4960317460317460; // species 5: H2O result += y[5] * - (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * 0.0555092978073827; // species 6: CO2 result += y[6] * - (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * 0.0227226249176305; // species 7: HO2 result += y[7] * - (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * 0.0302975216627280; // species 8: H2O2 result += y[8] * - (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * 0.0293996589639560; // species 9: CO result += y[9] * - (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * 0.0357015351660121; // species 10: HCO result += y[10] * - (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * 0.0344613688055690; // species 11: C result += y[11] * - (+1.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + + (+2.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + 3.74291029e-11 * T3 - 4.87277893e-15 * T4) * 0.0832570144034635; // species 12: CH result += y[12] * - (+1.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - + (+2.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * 0.0768108149627468; // species 13: T-CH2 result += y[13] * - (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * 0.0712910814857061; // species 14: CH3 result += y[14] * - (+1.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + + (+2.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + 3.07297900e-10 * T3 - 1.79174160e-14 * T4) * 0.0665114732291320; // species 15: CH2O result += y[15] * - (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * 0.0333044694598015; // species 16: HCCO result += y[16] * - (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * 0.0243730044602598; // species 17: C2H result += y[17] * - (+2.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + + (+3.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * 0.0399520575309628; // species 18: CH2CO result += y[18] * - (+3.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + + (+4.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * 0.0237885672145967; // species 19: C2H2 result += y[19] * - (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * 0.0384054074813734; // species 20: S-CH2 result += y[20] * - (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * 0.0712910814857061; // species 22: CH3OH result += y[22] * - (+7.89707910e-01 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + + (+1.78970791e+00 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * 0.0312090381374446; // species 23: CH2OH result += y[23] * - (+2.69266569e+00 + 8.64576797e-03 * T - 3.75101120e-06 * T2 + + (+3.69266569e+00 + 8.64576797e-03 * T - 3.75101120e-06 * T2 + 7.87234636e-10 * T3 - 6.48554201e-14 * T4) * 0.0322227234645872; // species 24: CH3O result += y[24] * - (+2.77079900e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + (+3.77079900e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * 0.0322227234645872; // species 25: CH4 result += y[25] * - (+6.53262260e-01 + 1.00263099e-02 * T - 3.31661238e-06 * T2 + + (+1.65326226e+00 + 1.00263099e-02 * T - 3.31661238e-06 * T2 + 5.36483138e-10 * T3 - 3.14696758e-14 * T4) * 0.0623324814560868; // species 26: CH3O2 result += y[26] * - (+4.92505819e+00 + 9.00194542e-03 * T - 3.24254309e-06 * T2 + + (+5.92505819e+00 + 9.00194542e-03 * T - 3.24254309e-06 * T2 + 5.24362718e-10 * T3 - 3.14263003e-14 * T4) * 0.0212616673399528; // species 27: C2H3 result += y[27] * - (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * 0.0369740442209569; // species 28: C2H4 result += y[28] * - (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * 0.0356455407428531; // species 29: C2H5 result += y[29] * - (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * 0.0344091941366733; // species 30: HCCOH result += y[30] * - (+4.92382910e+00 + 6.79236000e-03 * T - 2.56585640e-06 * T2 + + (+5.92382910e+00 + 6.79236000e-03 * T - 2.56585640e-06 * T2 + 4.49878410e-10 * T3 - 2.99401010e-14 * T4) * 0.0237885672145967; // species 31: CH2CHO result += y[31] * - (+1.42606357e+00 + 1.72400021e-02 * T - 9.77132119e-06 * T2 + + (+2.42606357e+00 + 1.72400021e-02 * T - 9.77132119e-06 * T2 + 2.66555672e-09 * T3 - 2.82120078e-13 * T4) * 0.0232315019165989; // species 32: CH3CHO result += y[32] * - (+1.68543112e+00 + 1.76802373e-02 * T - 8.65402739e-06 * T2 + + (+2.68543112e+00 + 1.76802373e-02 * T - 8.65402739e-06 * T2 + 2.03680589e-09 * T3 - 1.87630935e-13 * T4) * 0.0226999296302181; // species 33: H2C2 result += y[33] * - (+3.27803400e+00 + 4.75628040e-03 * T - 1.63010090e-06 * T2 + + (+4.27803400e+00 + 4.75628040e-03 * T - 1.63010090e-06 * T2 + 2.54628060e-10 * T3 - 1.48863790e-14 * T4) * 0.0384054074813734; // species 34: C2H5O result += y[34] * - (+1.46262349e+00 + 2.09503959e-02 * T - 9.39291750e-06 * T2 + + (+2.46262349e+00 + 2.09503959e-02 * T - 9.39291750e-06 * T2 + 1.56440627e-09 * T3 + 0.00000000e+00 * T4) * 0.0221921395441735; // species 35: N-C3H7 result += y[35] * - (+6.70404050e+00 + 1.60415400e-02 * T - 5.28159670e-06 * T2 + + (+7.70404050e+00 + 1.60415400e-02 * T - 5.28159670e-06 * T2 + 7.62544030e-10 * T3 - 3.93534620e-14 * T4) * 0.0232077792476038; // species 36: C2H6 result += y[36] * - (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * 0.0332557366145660; // species 37: C3H8 result += y[37] * - (+6.53413680e+00 + 1.88722390e-02 * T - 6.27184910e-06 * T2 + + (+7.53413680e+00 + 1.88722390e-02 * T - 6.27184910e-06 * T2 + 9.14756490e-10 * T3 - 4.78380690e-14 * T4) * 0.0226772796335352; // species 38: C3H6 result += y[38] * - (-5.28302018e-01 + 2.89513070e-02 * T - 1.56601819e-05 * T2 + + (+4.71697982e-01 + 2.89513070e-02 * T - 1.56601819e-05 * T2 + 4.11443199e-09 * T3 - 4.23075141e-13 * T4) * 0.0237636938285687; // species 39: C3H3 result += y[39] * - (+5.14915291e+00 + 9.34063166e-03 * T - 3.75055354e-06 * T2 + + (+6.14915291e+00 + 9.34063166e-03 * T - 3.75055354e-06 * T2 + 6.90156316e-10 * T3 - 4.60824994e-14 * T4) * 0.0256036049875823; // species 40: P-C3H4 result += y[40] * - (+1.81460543e+00 + 1.85524496e-02 * T - 9.55026768e-06 * T2 + + (+2.81460543e+00 + 1.85524496e-02 * T - 9.55026768e-06 * T2 + 2.39951370e-09 * T3 - 2.37485257e-13 * T4) * 0.0249594409085237; // species 41: A-C3H4 result += y[41] * - (+1.56128757e+00 + 1.95080128e-02 * T - 1.04061366e-05 * T2 + + (+2.56128757e+00 + 1.95080128e-02 * T - 1.04061366e-05 * T2 + 2.70165173e-09 * T3 - 2.75074329e-13 * T4) * 0.0249594409085237; // species 42: S-C3H5 result += y[42] * - (+1.02509360e+00 + 2.35513249e-02 * T - 1.28254556e-05 * T2 + + (+2.02509360e+00 + 2.35513249e-02 * T - 1.28254556e-05 * T2 + 3.39579222e-09 * T3 - 3.51794724e-13 * T4) * 0.0243468945535997; // species 43: N-C4H3 result += y[43] * - (+6.25330164e+00 + 1.19580846e-02 * T - 5.26715675e-06 * T2 + + (+7.25330164e+00 + 1.19580846e-02 * T - 5.26715675e-06 * T2 + 1.09981875e-09 * T3 - 8.84016751e-14 * T4) * 0.0195817341583771; // species 44: C2H3CHO result += y[44] * - (+4.56154592e+00 + 1.79295837e-02 * T - 8.03464758e-06 * T2 + + (+5.56154592e+00 + 1.79295837e-02 * T - 8.03464758e-06 * T2 + 1.32295375e-09 * T3 + 0.00000000e+00 * T4) * 0.0178367579908676; // species 45: A-C3H5 result += y[45] * - (+1.28794927e+00 + 2.36401575e-02 * T - 1.27891450e-05 * T2 + + (+2.28794927e+00 + 2.36401575e-02 * T - 1.27891450e-05 * T2 + 3.36838540e-09 * T3 - 3.47449449e-13 * T4) * 0.0243468945535997; // species 46: C2O result += y[46] * - (+4.42468378e+00 + 1.85393945e-03 * T - 5.17932956e-07 * T2 + + (+5.42468378e+00 + 1.85393945e-03 * T - 5.17932956e-07 * T2 + 6.77646230e-11 * T3 - 3.53315237e-15 * T4) * 0.0249868818870093; // species 47: C4H4 result += y[47] * - (+3.97237210e+00 + 1.93139904e-02 * T - 9.81196508e-06 * T2 + + (+4.97237210e+00 + 1.93139904e-02 * T - 9.81196508e-06 * T2 + 2.43005054e-09 * T3 - 2.37099738e-13 * T4) * 0.0192027037406867; // species 48: C3H2 result += y[48] * - (+6.67920588e+00 + 3.85560826e-03 * T - 8.23429967e-07 * T2 - + (+7.67920588e+00 + 3.85560826e-03 * T - 8.23429967e-07 * T2 - 6.18108592e-11 * T3 + 2.93114202e-14 * T4) * 0.0262818996557071; // species 49: C3H2O result += y[49] * - (+4.51551710e+00 + 1.20296564e-02 * T - 6.09058988e-06 * T2 + + (+5.51551710e+00 + 1.20296564e-02 * T - 6.09058988e-06 * T2 + 1.48866261e-09 * T3 - 1.42588474e-13 * T4) * 0.0185020722320900; // species 50: C4H2 result += y[50] * - (+8.75839793e+00 + 3.78873223e-03 * T + 3.06142015e-07 * T2 - + (+9.75839793e+00 + 3.78873223e-03 * T + 3.06142015e-07 * T2 - 6.33655024e-10 * T3 + 1.12930032e-13 * T4) * 0.0199760287654814; // species 51: I-C4H3 result += y[51] * - (+6.29283596e+00 + 1.21664949e-02 * T - 5.50925306e-06 * T2 + + (+7.29283596e+00 + 1.21664949e-02 * T - 5.50925306e-06 * T2 + 1.19291350e-09 * T3 - 1.00493092e-13 * T4) * 0.0195817341583771; // species 52: T-C3H5 result += y[52] * - (+2.15893724e+00 + 2.04649335e-02 * T - 1.00947812e-05 * T2 + + (+3.15893724e+00 + 2.04649335e-02 * T - 1.00947812e-05 * T2 + 2.41157382e-09 * T3 - 2.26535162e-13 * T4) * 0.0243468945535997; // species 53: C3H5O result += y[53] * - (+2.39074577e+00 + 2.41301620e-02 * T - 1.13650894e-05 * T2 + + (+3.39074577e+00 + 2.41301620e-02 * T - 1.13650894e-05 * T2 + 1.97900938e-09 * T3 + 0.00000000e+00 * T4) * 0.0175217269414073; // species 54: C4H result += y[54] * - (+6.44964925e+00 + 5.23173174e-03 * T - 1.96340383e-06 * T2 + + (+7.44964925e+00 + 5.23173174e-03 * T - 1.96340383e-06 * T2 + 3.00667811e-10 * T3 - 1.16121546e-14 * T4) * 0.0203865285819131; // species 55: C8H2 result += y[55] * - (+1.53586996e+01 + 1.08592595e-02 * T - 3.91654796e-06 * T2 + + (+1.63586996e+01 + 1.08592595e-02 * T - 3.91654796e-06 * T2 + 6.34107033e-10 * T3 - 3.80413156e-14 * T4) * 0.0101932642909565; // species 56: C6H2 result += y[56] * - (+1.15328010e+01 + 8.77663210e-03 * T - 3.13296160e-06 * T2 + + (+1.25328010e+01 + 8.77663210e-03 * T - 3.13296160e-06 * T2 + 5.03718200e-10 * T3 - 3.00719210e-14 * T4) * 0.0134985556545450; // species 57: C4H6 result += y[57] * - (-9.99531092e+00 + 6.01715069e-02 * T - 4.20057758e-05 * T2 + + (-8.99531092e+00 + 6.01715069e-02 * T - 4.20057758e-05 * T2 + 1.33330056e-08 * T3 - 1.57423690e-12 * T4) * 0.0184870221104784; // species 58: N-C4H5 result += y[58] * - (+3.87674639e+00 + 2.27534299e-02 * T - 1.17714698e-05 * T2 + + (+4.87674639e+00 + 2.27534299e-02 * T - 1.17714698e-05 * T2 + 2.95251455e-09 * T3 - 2.91456566e-13 * T4) * 0.0188380679677492; // species 59: I-C4H5 result += y[59] * - (+3.34643669e+00 + 2.45761440e-02 * T - 1.30953685e-05 * T2 + + (+4.34643669e+00 + 2.45761440e-02 * T - 1.30953685e-05 * T2 + 3.38848125e-09 * T3 - 3.43519633e-13 * T4) * 0.0188380679677492; // species 60: A1 result += y[60] * - (-1.20624061e+00 + 4.64122440e-02 * T - 2.77653536e-05 * T2 + + (-2.06240612e-01 + 4.64122440e-02 * T - 2.77653536e-05 * T2 + 7.88910537e-09 * T3 - 8.60365259e-13 * T4) * 0.0128018024937911; // species 61: N-C7H16 result += y[61] * - (+4.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + + (+5.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + 4.93726726e-09 * T3 + 0.00000000e+00 * T4) * 0.0099795419390250; // species 62: C5H11 result += y[62] * - (+3.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + + (+4.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + 3.04124763e-09 * T3 + 0.00000000e+00 * T4) * 0.0140561966743039; // species 63: P-C4H9 result += y[63] * - (+2.81812330e+00 + 3.40790489e-02 * T - 1.49135433e-05 * T2 + + (+3.81812330e+00 + 3.40790489e-02 * T - 1.49135433e-05 * T2 + 2.43205247e-09 * T3 + 0.00000000e+00 * T4) * 0.0175082288675678; // species 64: C7H15 result += y[64] * - (+2.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + + (+3.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + 5.17418142e-09 * T3 + 0.00000000e+00 * T4) * 0.0100809500287307; // species 65: P-C4H8 result += y[65] * - (+2.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + + (+3.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + 2.39744017e-09 * T3 + 0.00000000e+00 * T4) * 0.0178227703714265; // species 66: C5H10 result += y[66] * - (+2.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + + (+3.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + 3.06155241e-09 * T3 + 0.00000000e+00 * T4) * 0.0142582162971412; // species 67: C7H14 result += y[67] * - (+4.45858240e+00 + 5.86157625e-02 * T - 2.63089416e-05 * T2 + + (+5.45858240e+00 + 5.86157625e-02 * T - 2.63089416e-05 * T2 + 4.38018732e-09 * T3 + 0.00000000e+00 * T4) * 0.0101844402122437; // species 68: C7H15O result += y[68] * - (+6.08994686e+00 + 6.32468545e-02 * T - 2.84621689e-05 * T2 + + (+7.08994686e+00 + 6.32468545e-02 * T - 2.84621689e-05 * T2 + 4.74318493e-09 * T3 + 0.00000000e+00 * T4) * 0.0086808569742005; // species 69: C3H7CHO result += y[69] * - (+2.99143562e+00 + 3.53602593e-02 * T - 1.61297177e-05 * T2 + + (+3.99143562e+00 + 3.53602593e-02 * T - 1.61297177e-05 * T2 + 2.72102879e-09 * T3 + 0.00000000e+00 * T4) * 0.0138682790852483; // species 70: C4H7 result += y[70] * - (+7.49073768e+00 + 1.91056974e-02 * T - 6.74370664e-06 * T2 + + (+8.49073768e+00 + 1.91056974e-02 * T - 6.74370664e-06 * T2 + 1.07343267e-09 * T3 - 6.36251837e-14 * T4) * 0.0181488203266788; // species 71: C7H13 result += y[71] * - (+4.78335940e+00 + 5.60947716e-02 * T - 2.54855372e-05 * T2 + + (+5.78335940e+00 + 5.60947716e-02 * T - 2.54855372e-05 * T2 + 4.28951338e-09 * T3 + 0.00000000e+00 * T4) * 0.0102900772784804; // species 72: C5H9 result += y[72] * - (+2.78447384e+00 + 3.92999515e-02 * T - 1.78010500e-05 * T2 + + (+3.78447384e+00 + 3.92999515e-02 * T - 1.78010500e-05 * T2 + 2.98594285e-09 * T3 + 0.00000000e+00 * T4) * 0.0144661275623128; // species 73: C4H7O result += y[73] * - (+5.21920403e+00 + 3.10373110e-02 * T - 1.47414983e-05 * T2 + + (+6.21920403e+00 + 3.10373110e-02 * T - 1.47414983e-05 * T2 + 2.57805897e-09 * T3 + 0.00000000e+00 * T4) * 0.0140648954275025; // species 74: N-C3H7O result += y[74] * - (+2.42509077e+00 + 2.93139212e-02 * T - 1.31458358e-05 * T2 + + (+3.42509077e+00 + 2.93139212e-02 * T - 1.31458358e-05 * T2 + 2.18800366e-09 * T3 + 0.00000000e+00 * T4) * 0.0169239101001895; // species 75: I-C8H18 result += y[75] * - (+7.11399812e+00 + 7.18938145e-02 * T - 3.25717545e-05 * T2 + + (+8.11399812e+00 + 7.18938145e-02 * T - 3.25717545e-05 * T2 + 5.46436799e-09 * T3 + 0.00000000e+00 * T4) * 0.0087541144337839; // species 76: Y-C7H15 result += y[76] * - (+1.64218915e+00 + 6.61233015e-02 * T - 3.01694174e-05 * T2 + + (+2.64218915e+00 + 6.61233015e-02 * T - 3.01694174e-05 * T2 + 5.07586154e-09 * T3 + 0.00000000e+00 * T4) * 0.0100809500287307; // species 77: I-C4H8 result += y[77] * - (+1.86958571e+00 + 3.29649207e-02 * T - 1.46431210e-05 * T2 + + (+2.86958571e+00 + 3.29649207e-02 * T - 1.46431210e-05 * T2 + 2.41629691e-09 * T3 + 0.00000000e+00 * T4) * 0.0178227703714265; // species 78: I-C3H7 result += y[78] * - (+7.06336900e+00 + 1.57448800e-02 * T - 5.18239200e-06 * T2 + + (+8.06336900e+00 + 1.57448800e-02 * T - 5.18239200e-06 * T2 + 7.47724500e-10 * T3 - 3.85442200e-14 * T4) * 0.0232077792476038; // species 79: T-C4H9 result += y[79] * - (-2.58631603e+00 + 4.22347506e-02 * T - 1.93281324e-05 * T2 + + (-1.58631603e+00 + 4.22347506e-02 * T - 1.93281324e-05 * T2 + 3.25653506e-09 * T3 + 0.00000000e+00 * T4) * 0.0175082288675678; // species 80: C-C8H17 result += y[80] * - (+4.37958758e+00 + 7.27997671e-02 * T - 3.35089976e-05 * T2 + + (+5.37958758e+00 + 7.27997671e-02 * T - 3.35089976e-05 * T2 + 5.69648672e-09 * T3 + 0.00000000e+00 * T4) * 0.0088320497421041; // species 81: Y-C7H14 result += y[81] * - (+4.51949920e+00 + 5.83988213e-02 * T - 2.60086064e-05 * T2 + + (+5.51949920e+00 + 5.83988213e-02 * T - 2.60086064e-05 * T2 + 4.29182035e-09 * T3 + 0.00000000e+00 * T4) * 0.0101844402122437; // species 82: D-C8H17O result += y[82] * - (+9.47914010e+00 + 6.91930393e-02 * T - 3.13856849e-05 * T2 + + (+1.04791401e+01 + 6.91930393e-02 * T - 3.13856849e-05 * T2 + 5.27482162e-09 * T3 + 0.00000000e+00 * T4) * 0.0077385604729808; // species 83: CH3COCH3 result += y[83] * - (+6.29796974e+00 + 1.75656913e-02 * T - 6.31678065e-06 * T2 + + (+7.29796974e+00 + 1.75656913e-02 * T - 6.31678065e-06 * T2 + 1.02025553e-09 * T3 - 6.10903592e-14 * T4) * 0.0172176308539945; // species 84: I-C4H7 result += y[84] * - (+3.86718299e+00 + 2.75411161e-02 * T - 1.19816020e-05 * T2 + + (+4.86718299e+00 + 2.75411161e-02 * T - 1.19816020e-05 * T2 + 1.93828198e-09 * T3 + 0.00000000e+00 * T4) * 0.0181488203266788; // species 85: X-C7H13 result += y[85] * - (+3.05917970e+00 + 5.84267834e-02 * T - 2.65105662e-05 * T2 + + (+4.05917970e+00 + 5.84267834e-02 * T - 2.65105662e-05 * T2 + 4.44249937e-09 * T3 + 0.00000000e+00 * T4) * 0.0102900772784804; // species 86: I-C3H5CHO result += y[86] * - (+6.19597854e+00 + 2.49956291e-02 * T - 1.10451332e-05 * T2 + + (+7.19597854e+00 + 2.49956291e-02 * T - 1.10451332e-05 * T2 + 1.80920430e-09 * T3 + 0.00000000e+00 * T4) * 0.0142671669686550; // species 87: T-C4H9O result += y[87] * - (+5.29676884e+00 + 3.48948567e-02 * T - 1.53075119e-05 * T2 + + (+6.29676884e+00 + 3.48948567e-02 * T - 1.53075119e-05 * T2 + 2.49415763e-09 * T3 + 0.00000000e+00 * T4) * 0.0136770840456815; // species 88: I-C4H7O result += y[88] * - (+3.69209202e+00 + 3.18284586e-02 * T - 1.46589391e-05 * T2 + + (+4.69209202e+00 + 3.18284586e-02 * T - 1.46589391e-05 * T2 + 2.50217365e-09 * T3 + 0.00000000e+00 * T4) * 0.0140648954275025; // species 89: C5H4CH2 result += y[89] * - (+1.78194214e+00 + 4.06322016e-02 * T - 2.35029327e-05 * T2 + + (+2.78194214e+00 + 4.06322016e-02 * T - 2.35029327e-05 * T2 + 6.51056017e-09 * T3 - 6.96809087e-13 * T4) * 0.0128018024937911; // species 90: A1- result += y[90] * - (+3.80163360e-01 + 4.04032009e-02 * T - 2.42250885e-05 * T2 + + (+1.38016336e+00 + 4.04032009e-02 * T - 2.42250885e-05 * T2 + 6.88723321e-09 * T3 - 7.50960802e-13 * T4) * 0.0129691593390916; // species 91: A1C2H2 result += y[91] * - (+4.98044803e+00 + 4.69431747e-02 * T - 2.67378474e-05 * T2 + + (+5.98044803e+00 + 4.69431747e-02 * T - 2.67378474e-05 * T2 + 7.29777950e-09 * T3 - 7.71093028e-13 * T4) * 0.0096951834328706; // species 92: A1C2H3 result += y[92] * - (-4.59445783e-01 + 6.17302362e-02 * T - 3.73947305e-05 * T2 + + (+5.40554217e-01 + 6.17302362e-02 * T - 3.73947305e-05 * T2 + 1.07046587e-08 * T3 - 1.17304984e-12 * T4) * 0.0096013518703433; // species 93: A1C2H result += y[93] * - (+4.81520488e+00 + 4.40872933e-02 * T - 2.52053858e-05 * T2 + + (+5.81520488e+00 + 4.40872933e-02 * T - 2.52053858e-05 * T2 + 6.90275228e-09 * T3 - 7.31378908e-13 * T4) * 0.0097908670791885; // species 94: A1C2H* result += y[94] * - (+6.23812069e+00 + 3.83812109e-02 * T - 2.18850731e-05 * T2 + + (+7.23812069e+00 + 3.83812109e-02 * T - 2.18850731e-05 * T2 + 5.97161247e-09 * T3 - 6.30351467e-13 * T4) * 0.0098884581915988; // species 95: A1C2H3* result += y[95] * - (+2.90114779e+00 + 5.15894020e-02 * T - 3.05080522e-05 * T2 + + (+3.90114779e+00 + 5.15894020e-02 * T - 3.05080522e-05 * T2 + 8.55910896e-09 * T3 - 9.23046757e-13 * T4) * 0.0096951834328706; // species 96: A2- result += y[96] * - (+2.22892303e+00 + 6.31264486e-02 * T - 3.80582381e-05 * T2 + + (+3.22892303e+00 + 6.31264486e-02 * T - 3.80582381e-05 * T2 + 1.08454069e-08 * T3 - 1.18342512e-12 * T4) * 0.0078637371624491; // species 97: A2 result += y[97] * - (+7.68262750e-01 + 6.89143506e-02 * T - 4.14322176e-05 * T2 + + (+1.76826275e+00 + 6.89143506e-02 * T - 4.14322176e-05 * T2 + 1.17914309e-08 * T3 - 1.28597061e-12 * T4) * 0.0078018942999360; // species 98: A2* result += y[98] * - (+2.29950506e+00 + 6.30133365e-02 * T - 3.79760083e-05 * T2 + + (+3.29950506e+00 + 6.30133365e-02 * T - 3.79760083e-05 * T2 + 1.08180756e-08 * T3 - 1.18007697e-12 * T4) * 0.0078637371624491; // species 99: A2C2H2A result += y[99] * - (+7.53385239e+00 + 6.87542797e-02 * T - 4.01750101e-05 * T2 + + (+8.53385239e+00 + 6.87542797e-02 * T - 4.01750101e-05 * T2 + 1.11481146e-08 * T3 - 1.19062243e-12 * T4) * 0.0065272447194590; // species 100: A2C2H2B result += y[100] * - (+6.59341132e+00 + 7.02776920e-02 * T - 4.10737558e-05 * T2 + + (+7.59341132e+00 + 7.02776920e-02 * T - 4.10737558e-05 * T2 + 1.14009233e-08 * T3 - 1.21860863e-12 * T4) * 0.0065272447194590; // species 101: A2C2HA result += y[101] * - (+6.55690939e+00 + 6.71073273e-02 * T - 3.92895768e-05 * T2 + + (+7.55690939e+00 + 6.71073273e-02 * T - 3.92895768e-05 * T2 + 1.09479979e-08 * T3 - 1.17460930e-12 * T4) * 0.0065704749139268; // species 102: A2C2HB result += y[102] * - (+6.63899557e+00 + 6.69335855e-02 * T - 3.91500110e-05 * T2 + + (+7.63899557e+00 + 6.69335855e-02 * T - 3.91500110e-05 * T2 + 1.08999883e-08 * T3 - 1.16865999e-12 * T4) * 0.0065704749139268; // species 103: A2C2HA* result += y[103] * - (+7.88459555e+00 + 6.15767170e-02 * T - 3.60988783e-05 * T2 + + (+8.88459555e+00 + 6.15767170e-02 * T - 3.60988783e-05 * T2 + 1.00592710e-08 * T3 - 1.07867529e-12 * T4) * 0.0066142815567373; // species 104: A2C2HB* result += y[104] * - (+7.88789581e+00 + 6.15504161e-02 * T - 3.60748511e-05 * T2 + + (+8.88789581e+00 + 6.15504161e-02 * T - 3.60748511e-05 * T2 + 1.00510071e-08 * T3 - 1.07767823e-12 * T4) * 0.0066142815567373; // species 105: A2R5 result += y[105] * - (+2.65432884e+00 + 7.52647236e-02 * T - 4.54864951e-05 * T2 + + (+3.65432884e+00 + 7.52647236e-02 * T - 4.54864951e-05 * T2 + 1.29795341e-08 * T3 - 1.41730827e-12 * T4) * 0.0065704749139268; // species 106: A2R5- result += y[106] * - (+3.90108932e+00 + 6.98931618e-02 * T - 4.24225860e-05 * T2 + + (+4.90108932e+00 + 6.98931618e-02 * T - 4.24225860e-05 * T2 + 1.21346296e-08 * T3 - 1.32683710e-12 * T4) * 0.0066142815567373; // species 107: A2R5C2H2 result += y[107] * - (+6.80126948e+00 + 8.14615345e-02 * T - 4.87650376e-05 * T2 + + (+7.80126948e+00 + 8.14615345e-02 * T - 4.87650376e-05 * T2 + 1.38133442e-08 * T3 - 1.50000241e-12 * T4) * 0.0056425129495672; // species 108: A2R5C2H result += y[108] * - (+8.29417050e+00 + 7.37696223e-02 * T - 4.35832594e-05 * T2 + + (+9.29417050e+00 + 7.37696223e-02 * T - 4.35832594e-05 * T2 + 1.22153595e-08 * T3 - 1.31549318e-12 * T4) * 0.0056747891815819; // species 109: A2R5C2H* result += y[109] * - (+9.61174530e+00 + 6.82675505e-02 * T - 4.04202391e-05 * T2 + + (+1.06117453e+01 + 6.82675505e-02 * T - 4.04202391e-05 * T2 + 1.13372400e-08 * T3 - 1.22096366e-12 * T4) * 0.0057074367901375; // species 110: P2 result += y[110] * - (+4.73686527e+00 + 7.54659445e-02 * T - 4.38684869e-05 * T2 + + (+5.73686527e+00 + 7.54659445e-02 * T - 4.38684869e-05 * T2 + 1.21616109e-08 * T3 - 1.30012291e-12 * T4) * 0.0064845796695458; // species 111: P2- result += y[111] * - (+2.97670430e+00 + 7.79432070e-02 * T - 4.74482168e-05 * T2 + + (+3.97670430e+00 + 7.79432070e-02 * T - 4.74482168e-05 * T2 + 1.36376082e-08 * T3 - 1.49857832e-12 * T4) * 0.0065272447194590; // species 112: A3- result += y[112] * - (+3.71264594e+00 + 8.67230002e-02 * T - 5.26011632e-05 * T2 + + (+4.71264594e+00 + 8.67230002e-02 * T - 5.26011632e-05 * T2 + 1.50459549e-08 * T3 - 1.64563976e-12 * T4) * 0.0056425129495672; // species 113: A3 result += y[113] * - (+2.38725839e+00 + 9.21885604e-02 * T - 5.57286994e-05 * T2 + + (+3.38725839e+00 + 9.21885604e-02 * T - 5.57286994e-05 * T2 + 1.59123919e-08 * T3 - 1.73884258e-12 * T4) * 0.0056106017931483; // species 114: A3* result += y[114] * - (+3.71264594e+00 + 8.67230002e-02 * T - 5.26011632e-05 * T2 + + (+4.71264594e+00 + 8.67230002e-02 * T - 5.26011632e-05 * T2 + 1.50459549e-08 * T3 - 1.64563976e-12 * T4) * 0.0056425129495672; // species 115: A3R5- result += y[115] * - (+5.47777347e+00 + 9.33337716e-02 * T - 5.68626896e-05 * T2 + + (+6.47777347e+00 + 9.33337716e-02 * T - 5.68626896e-05 * T2 + 1.63046727e-08 * T3 - 1.78566643e-12 * T4) * 0.0049689934806806; // species 116: A3R5 result += y[116] * - (+4.07024731e+00 + 9.89917305e-02 * T - 6.01400259e-05 * T2 + + (+5.07024731e+00 + 9.89917305e-02 * T - 6.01400259e-05 * T2 + 1.72204585e-08 * T3 - 1.88476151e-12 * T4) * 0.0049442290957994; // species 117: A4 result += y[117] * - (+3.54060055e+00 + 9.98115207e-02 * T - 6.06376301e-05 * T2 + + (+4.54060055e+00 + 9.98115207e-02 * T - 6.06376301e-05 * T2 + 1.73575019e-08 * T3 - 1.89902318e-12 * T4) * 0.0049442290957994; // species 118: A4- result += y[118] * - (+4.85098138e+00 + 9.43231105e-02 * T - 5.74898152e-05 * T2 + + (+5.85098138e+00 + 9.43231105e-02 * T - 5.74898152e-05 * T2 + 1.64858853e-08 * T3 - 1.80541509e-12 * T4) * 0.0049689934806806; // species 119: A4R5 result += y[119] * - (+5.20190827e+00 + 1.06656275e-01 * T - 6.50829301e-05 * T2 + + (+6.20190827e+00 + 1.06656275e-01 * T - 6.50829301e-05 * T2 + 1.86776130e-08 * T3 - 2.04647350e-12 * T4) * 0.0044193425785980; // species 120: FLTN result += y[120] * - (+3.54792547e+00 + 9.99989740e-02 * T - 6.08701972e-05 * T2 + + (+4.54792547e+00 + 9.99989740e-02 * T - 6.08701972e-05 * T2 + 1.74529022e-08 * T3 - 1.91199578e-12 * T4) * 0.0049442290957994; // species 121: C5H6 result += y[121] * - (-7.69462538e-01 + 4.09571826e-02 * T - 2.41588958e-05 * T2 + + (+2.30537462e-01 + 4.09571826e-02 * T - 2.41588958e-05 * T2 + 6.79763480e-09 * T3 - 7.36374421e-13 * T4) * 0.0151279064490265; // species 122: C5H5 result += y[122] * - (+3.21464919e+00 + 2.71834728e-02 * T - 1.33173209e-05 * T2 + + (+4.21464919e+00 + 2.71834728e-02 * T - 1.33173209e-05 * T2 + 3.08980119e-09 * T3 - 2.77879873e-13 * T4) * 0.0153621629925494; // species 123: T-C5H5O result += y[123] * - (+1.16065350e+01 + 1.67470670e-02 * T - 6.10975870e-06 * T2 + + (+1.26065350e+01 + 1.67470670e-02 * T - 6.10975870e-06 * T2 + 9.96745760e-10 * T3 - 6.01118340e-14 * T4) * 0.0123313685352800; // species 124: C5H4O result += y[124] * - (+3.25344911e+00 + 3.13639818e-02 * T - 1.82864085e-05 * T2 + + (+4.25344911e+00 + 3.13639818e-02 * T - 1.82864085e-05 * T2 + 5.08408365e-09 * T3 - 5.44845492e-13 * T4) * 0.0124865769298005; // species 125: S-C5H5O result += y[125] * - (+7.54053120e+00 + 2.29895100e-02 * T - 9.54375630e-06 * T2 + + (+8.54053120e+00 + 2.29895100e-02 * T - 9.54375630e-06 * T2 + 1.70616120e-09 * T3 - 9.74593600e-14 * T4) * 0.0123313685352800; // species 126: C9H8 result += y[126] * - (+1.54598020e-01 + 6.54224196e-02 * T - 3.92505107e-05 * T2 + + (+1.15459802e+00 + 6.54224196e-02 * T - 3.92505107e-05 * T2 + 1.11568841e-08 * T3 - 1.21592675e-12 * T4) * 0.0086085930976301; // species 127: C9H7 result += y[127] * - (+2.65597547e+00 + 5.74808463e-02 * T - 3.42870600e-05 * T2 + + (+3.65597547e+00 + 5.74808463e-02 * T - 3.42870600e-05 * T2 + 9.70278793e-09 * T3 - 1.05386412e-12 * T4) * 0.0086839477226347; // species 128: A1CH2 result += y[128] * - (+2.30049696e+00 + 4.80055340e-02 * T - 2.78443022e-05 * T2 + + (+3.30049696e+00 + 4.80055340e-02 * T - 2.78443022e-05 * T2 + 7.72371356e-09 * T3 - 8.27154136e-13 * T4) * 0.0109729735661067; // species 129: C9H6O result += y[129] * - (+3.65659248e+00 + 5.70055822e-02 * T - 3.43174199e-05 * T2 + + (+4.65659248e+00 + 5.70055822e-02 * T - 3.43174199e-05 * T2 + 9.76177442e-09 * T3 - 1.06334037e-12 * T4) * 0.0076836783304904; // species 130: O-C6H4 result += y[130] * - (+1.98618725e+00 + 3.37637843e-02 * T - 2.00238391e-05 * T2 + + (+2.98618725e+00 + 3.37637843e-02 * T - 2.00238391e-05 * T2 + 5.63853682e-09 * T3 - 6.10004145e-13 * T4) * 0.0131409498278536; // species 131: A1CH3 result += y[131] * - (-2.01117220e+00 + 5.85301912e-02 * T - 3.47595069e-05 * T2 + + (-1.01117220e+00 + 5.85301912e-02 * T - 3.47595069e-05 * T2 + 9.82180993e-09 * T3 - 1.06680870e-12 * T4) * 0.0108529319195581; // species 132: A1OH result += y[132] * - (-6.68481500e-02 + 5.06597504e-02 * T - 3.17618838e-05 * T2 + + (+9.33151850e-01 + 5.06597504e-02 * T - 3.17618838e-05 * T2 + 9.37558892e-09 * T3 - 1.05294081e-12 * T4) * 0.0106255246352789; // species 133: HOA1CH3 result += y[133] * - (-1.06717223e+00 + 6.31866960e-02 * T - 3.90767950e-05 * T2 + + (-6.71722270e-02 + 6.31866960e-02 * T - 3.90767950e-05 * T2 + 1.14166541e-08 * T3 - 1.27265055e-12 * T4) * 0.0092472720547439; // species 134: OA1CH3 result += y[134] * - (+3.14521668e+00 + 5.02784126e-02 * T - 2.90785098e-05 * T2 + + (+4.14521668e+00 + 5.02784126e-02 * T - 2.90785098e-05 * T2 + 8.02843592e-09 * T3 - 8.55794251e-13 * T4) * 0.0093342792069596; // species 135: A1CH2O result += y[135] * - (+1.07930551e+00 + 5.52718914e-02 * T - 3.31303125e-05 * T2 + + (+2.07930551e+00 + 5.52718914e-02 * T - 3.31303125e-05 * T2 + 9.40679473e-09 * T3 - 1.02414852e-12 * T4) * 0.0093342792069596; // species 136: A1CH2OH result += y[136] * - (+1.41623145e+01 + 2.69370369e-02 * T - 9.80289631e-06 * T2 + + (+1.51623145e+01 + 2.69370369e-02 * T - 9.80289631e-06 * T2 + 1.59282076e-09 * T3 - 9.57107837e-14 * T4) * 0.0092472720547439; // species 137: A1CHO result += y[137] * - (+8.73557560e-01 + 5.26231551e-02 * T - 3.17644962e-05 * T2 + + (+1.87355756e+00 + 5.26231551e-02 * T - 3.17644962e-05 * T2 + 9.06403069e-09 * T3 - 9.90306123e-13 * T4) * 0.0094229392031963; // species 138: A1O result += y[138] * - (+2.39256520e+00 + 4.17379690e-02 * T - 2.49836783e-05 * T2 + + (+3.39256520e+00 + 4.17379690e-02 * T - 2.49836783e-05 * T2 + 7.08827005e-09 * T3 - 7.71343006e-13 * T4) * 0.0107405617313786; // species 139: A1CH3* result += y[139] * - (-4.80219178e-01 + 5.26219754e-02 * T - 3.12983433e-05 * T2 + + (+5.19780822e-01 + 5.26219754e-02 * T - 3.12983433e-05 * T2 + 8.84817377e-09 * T3 - 9.61252202e-13 * T4) * 0.0109729735661067; // species 140: A1C2H4 result += y[140] * - (+1.51326962e+01 + 2.82904273e-02 * T - 1.01801876e-05 * T2 + + (+1.61326962e+01 + 2.82904273e-02 * T - 1.01801876e-05 * T2 + 1.64176637e-09 * T3 - 9.81375329e-14 * T4) * 0.0095093191327501; // species 141: A1C2H5 result += y[141] * - (+1.46901336e+01 + 3.23663075e-02 * T - 1.16864578e-05 * T2 + + (+1.56901336e+01 + 3.23663075e-02 * T - 1.16864578e-05 * T2 + 1.88989562e-09 * T3 - 1.13201791e-13 * T4) * 0.0094190339838746; // species 142: C8H9O2 result += y[142] * - (+7.49467270e-01 + 7.33868774e-02 * T - 4.43641045e-05 * T2 + + (+1.74946727e+00 + 7.33868774e-02 * T - 4.43641045e-05 * T2 + 1.26915924e-08 * T3 - 1.39033842e-12 * T4) * 0.0072908616340279; // species 143: C8H8OOH result += y[143] * - (+7.49467270e-01 + 7.33868774e-02 * T - 4.43641045e-05 * T2 + + (+1.74946727e+00 + 7.33868774e-02 * T - 4.43641045e-05 * T2 + 1.26915924e-08 * T3 - 1.39033842e-12 * T4) * 0.0072908616340279; // species 144: OC8H7OOH result += y[144] * - (+4.90515216e+00 + 6.70729450e-02 * T - 4.03281386e-05 * T2 + + (+5.90515216e+00 + 6.70729450e-02 * T - 4.03281386e-05 * T2 + 1.14965704e-08 * T3 - 1.25640981e-12 * T4) * 0.0065725045843219; // species 145: A1CH3CH3 result += y[145] * - (-2.95577967e+00 + 7.09552723e-02 * T - 4.19975432e-05 * T2 + + (-1.95577967e+00 + 7.09552723e-02 * T - 4.19975432e-05 * T2 + 1.18372259e-08 * T3 - 1.28339716e-12 * T4) * 0.0094190339838746; // species 146: A1CH3CH2 result += y[146] * - (+1.36833258e+00 + 6.03935028e-02 * T - 3.50507105e-05 * T2 + + (+2.36833258e+00 + 6.03935028e-02 * T - 3.50507105e-05 * T2 + 9.72810282e-09 * T3 - 1.04236133e-12 * T4) * 0.0095093191327501; // species 147: A1CH3CHO result += y[147] * - (-7.79406210e-02 + 6.50623128e-02 * T - 3.90202529e-05 * T2 + + (+9.22059379e-01 + 6.50623128e-02 * T - 3.90202529e-05 * T2 + 1.10866861e-08 * T3 - 1.20786311e-12 * T4) * 0.0083228604006625; // species 148: A2CH3 result += y[148] * - (+4.35531660e-01 + 8.12453307e-02 * T - 4.85900900e-05 * T2 + + (+1.43553166e+00 + 8.12453307e-02 * T - 4.85900900e-05 * T2 + 1.37795894e-08 * T3 - 1.49924613e-12 * T4) * 0.0070322993509188; // species 149: A1CHOCH2 result += y[149] * - (+4.25955102e+00 + 5.44879576e-02 * T - 3.20685601e-05 * T2 + + (+5.25955102e+00 + 5.44879576e-02 * T - 3.20685601e-05 * T2 + 8.97677768e-09 * T3 - 9.66803716e-13 * T4) * 0.0083932753078234; // species 150: A1CHOCHO result += y[150] * - (+2.92023646e+00 + 5.90009596e-02 * T - 3.59224864e-05 * T2 + + (+3.92023646e+00 + 5.90009596e-02 * T - 3.59224864e-05 * T2 + 1.02976725e-08 * T3 - 1.12780488e-12 * T4) * 0.0074552313358284; // species 151: A2OH result += y[151] * - (+1.98930252e+01 + 3.10560066e-02 * T - 1.14407562e-05 * T2 + + (+2.08930252e+01 + 3.10560066e-02 * T - 1.14407562e-05 * T2 + 1.87872866e-09 * T3 - 1.13823881e-13 * T4) * 0.0069361114771837; // species 152: A2CH2 result += y[152] * - (+3.97463689e+00 + 7.11469171e-02 * T - 4.20246831e-05 * T2 + + (+4.97463689e+00 + 7.11469171e-02 * T - 4.20246831e-05 * T2 + 1.18025539e-08 * T3 - 1.27461838e-12 * T4) * 0.0070825040901461; // species 153: A2CH2O result += y[153] * - (+2.88859655e+00 + 7.80883481e-02 * T - 4.70476187e-05 * T2 + + (+3.88859655e+00 + 7.80883481e-02 * T - 4.70476187e-05 * T2 + 1.33962476e-08 * T3 - 1.46069161e-12 * T4) * 0.0063616469031503; // species 154: A2CHO result += y[154] * - (-1.55579219e+00 + 8.73748443e-02 * T - 5.61818352e-05 * T2 + + (-5.55792190e-01 + 8.73748443e-02 * T - 5.61818352e-05 * T2 + 1.67233286e-08 * T3 - 1.88092851e-12 * T4) * 0.0064027045023818; // species 155: A2O result += y[155] * - (+2.00591364e+01 + 2.82563070e-02 * T - 1.03328686e-05 * T2 + + (+2.10591364e+01 + 2.82563070e-02 * T - 1.03328686e-05 * T2 + 1.68867034e-09 * T3 - 1.01974767e-13 * T4) * 0.0069849474382705; // species 156: OC6H4O result += y[156] * - (+4.70290193e+00 + 3.85045001e-02 * T - 2.28744718e-05 * T2 + + (+5.70290193e+00 + 3.85045001e-02 * T - 2.28744718e-05 * T2 + 6.43291874e-09 * T3 - 6.94257842e-13 * T4) * 0.0092510361160450; // species 157: N2 result += y[157] * - (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; } @@ -13382,1962 +12732,1644 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species with no change at a midpoint T // species 21: AR result += y[21] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.0250312891113892; - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[158]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[158]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 158; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H - result += - y[0] * - (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + - 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[0] * + (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * + 0.9920634920634921; // species 1: O2 - result += - y[1] * - (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * - 0.0312519532470779; + result += y[1] * + (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * + 0.0312519532470779; // species 2: O - result += - y[2] * - (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * + 0.0625039064941559; // species 3: OH - result += - y[3] * - (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * - 0.0587993179279120; + result += y[3] * + (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * + 0.0587993179279120; // species 4: H2 - result += - y[4] * - (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + - 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * - 0.4960317460317460; + result += y[4] * + (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * + 0.4960317460317460; // species 5: H2O - result += - y[5] * - (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * + 0.0555092978073827; // species 6: CO2 - result += - y[6] * - (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + - 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * - 0.0227226249176305; + result += y[6] * + (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * + 0.0227226249176305; // species 7: HO2 - result += - y[7] * - (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * - 0.0302975216627280; + result += y[7] * + (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * + 0.0302975216627280; // species 8: H2O2 - result += - y[8] * - (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * - 0.0293996589639560; + result += y[8] * + (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * + 0.0293996589639560; // species 9: CO - result += - y[9] * - (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + - 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * - 0.0357015351660121; + result += y[9] * + (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * + 0.0357015351660121; // species 10: HCO - result += - y[10] * - (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * - 0.0344613688055690; + result += y[10] * + (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * + 0.0344613688055690; // species 11: C - result += - y[11] * - (+2.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - - 1.83058722e-10 * T3 + 5.33042892e-14 * T4 + 8.54438832e+04 * invT) * - 0.0832570144034635; + result += y[11] * + (+1.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - + 7.32234889e-10 * T3 + 2.66521446e-13 * T4) * + 0.0832570144034635; // species 12: CH - result += - y[12] * - (+3.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + - 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * - 0.0768108149627468; + result += y[12] * + (+2.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + + 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * + 0.0768108149627468; // species 13: T-CH2 - result += - y[13] * - (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * - 0.0712910814857061; + result += y[13] * + (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * + 0.0712910814857061; // species 14: CH3 - result += - y[14] * - (+3.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - - 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + 1.64227160e+04 * invT) * - 0.0665114732291320; + result += y[14] * + (+2.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - + 6.61810030e-09 * T3 + 2.46570740e-12 * T4) * + 0.0665114732291320; // species 15: CH2O - result += - y[15] * - (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * - 0.0333044694598015; + result += y[15] * + (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * + 0.0333044694598015; // species 16: HCCO - result += - y[16] * - (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + - 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * - 0.0243730044602598; + result += y[16] * + (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * + 0.0243730044602598; // species 17: C2H - result += - y[17] * - (+2.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + - 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * - 0.0399520575309628; + result += y[17] * + (+1.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + + 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * + 0.0399520575309628; // species 18: CH2CO - result += - y[18] * - (+2.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + - 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.04291804e+03 * invT) * - 0.0237885672145967; + result += y[18] * + (+1.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + + 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * + 0.0237885672145967; // species 19: C2H2 - result += - y[19] * - (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + - 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * - 0.0384054074813734; + result += y[19] * + (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * + 0.0384054074813734; // species 20: S-CH2 - result += - y[20] * - (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * - 0.0712910814857061; + result += y[20] * + (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * + 0.0712910814857061; // species 22: CH3OH - result += - y[22] * - (+5.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - - 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * - 0.0312090381374446; + result += y[22] * + (+4.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - + 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * + 0.0312090381374446; // species 23: CH2OH - result += - y[23] * - (+3.86388918e+00 + 2.79836152e-03 * T + 1.97757264e-06 * T2 - - 2.61330030e-09 * T3 + 8.73934556e-13 * T4 - 3.19391367e+03 * invT) * - 0.0322227234645872; + result += y[23] * + (+2.86388918e+00 + 5.59672304e-03 * T + 5.93271791e-06 * T2 - + 1.04532012e-08 * T3 + 4.36967278e-12 * T4) * + 0.0322227234645872; // species 24: CH3O - result += - y[24] * - (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - - 1.84440900e-09 * T3 + 4.15122000e-13 * T4 + 9.78601100e+02 * invT) * - 0.0322227234645872; + result += y[24] * + (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + 7.37763600e-09 * T3 + 2.07561000e-12 * T4) * + 0.0322227234645872; // species 25: CH4 - result += - y[25] * - (+5.14911468e+00 - 6.83110045e-03 * T + 1.63817974e-05 * T2 - - 1.21061692e-08 * T3 + 3.33206882e-12 * T4 - 1.02465983e+04 * invT) * - 0.0623324814560868; + result += y[25] * + (+4.14911468e+00 - 1.36622009e-02 * T + 4.91453921e-05 * T2 - + 4.84246767e-08 * T3 + 1.66603441e-11 * T4) * + 0.0623324814560868; // species 26: CH3O2 - result += - y[26] * - (+4.76597792e+00 - 1.75538574e-03 * T + 1.51464717e-05 * T2 - - 1.41690932e-08 * T3 + 4.43182964e-12 * T4 - 4.82401289e+02 * invT) * - 0.0212616673399528; + result += y[26] * + (+3.76597792e+00 - 3.51077148e-03 * T + 4.54394152e-05 * T2 - + 5.66763729e-08 * T3 + 2.21591482e-11 * T4) * + 0.0212616673399528; // species 27: C2H3 - result += - y[27] * - (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * - 0.0369740442209569; + result += y[27] * + (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * + 0.0369740442209569; // species 28: C2H4 - result += - y[28] * - (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * - 0.0356455407428531; + result += y[28] * + (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * + 0.0356455407428531; // species 29: C2H5 - result += - y[29] * - (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * - 0.0344091941366733; + result += y[29] * + (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * + 0.0344091941366733; // species 30: HCCOH - result += - y[30] * - (+1.24237330e+00 + 1.55361005e-02 * T - 1.69556213e-05 * T2 + - 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT) * - 0.0237885672145967; + result += y[30] * + (+2.42373300e-01 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + + 4.31371310e-08 * T3 - 1.40145940e-11 * T4) * + 0.0237885672145967; // species 31: CH2CHO - result += - y[31] * - (+1.09685733e+00 + 1.10114398e-02 * T - 4.81944813e-06 * T2 + - 7.51948945e-10 * T3 + 1.21798575e-13 * T4 + 1.06943322e+03 * invT) * - 0.0232315019165989; + result += y[31] * + (+9.68573300e-02 + 2.20228796e-02 * T - 1.44583444e-05 * T2 + + 3.00779578e-09 * T3 + 6.08992877e-13 * T4) * + 0.0232315019165989; // species 32: CH3CHO - result += - y[32] * - (+1.40653856e+00 + 1.08492219e-02 * T - 4.91910883e-06 * T2 + - 1.82608869e-09 * T3 - 4.18238934e-13 * T4 - 2.17973223e+04 * invT) * - 0.0226999296302181; + result += y[32] * + (+4.06538560e-01 + 2.16984438e-02 * T - 1.47573265e-05 * T2 + + 7.30435478e-09 * T3 - 2.09119467e-12 * T4) * + 0.0226999296302181; // species 33: H2C2 - result += - y[33] * - (+3.28154830e+00 + 3.48823955e-03 * T - 7.95174800e-07 * T2 - - 3.02610800e-10 * T3 + 1.96379090e-13 * T4 + 4.86217940e+04 * invT) * - 0.0384054074813734; + result += y[33] * + (+2.28154830e+00 + 6.97647910e-03 * T - 2.38552440e-06 * T2 - + 1.21044320e-09 * T3 + 9.81895450e-13 * T4) * + 0.0384054074813734; // species 34: C2H5O - result += - y[34] * - (+4.94420708e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + - 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - 3.35252925e+03 * invT) * - 0.0221921395441735; + result += y[34] * + (-5.05579292e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + + 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * + 0.0221921395441735; // species 35: N-C3H7 - result += - y[35] * - (+1.04754730e+00 + 1.30038970e-02 * T + 7.85408400e-07 * T2 - - 4.89807925e-09 * T3 + 1.87360232e-12 * T4 + 1.06326370e+04 * invT) * - 0.0232077792476038; + result += y[35] * + (+4.75473000e-02 + 2.60077940e-02 * T + 2.35622520e-06 * T2 - + 1.95923170e-08 * T3 + 9.36801160e-12 * T4) * + 0.0232077792476038; // species 36: C2H6 - result += - y[36] * - (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * - 0.0332557366145660; + result += y[36] * + (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * + 0.0332557366145660; // species 37: C3H8 - result += - y[37] * - (+9.33553810e-01 + 1.32122895e-02 * T + 2.03532423e-06 * T2 - - 5.49437475e-09 * T3 + 1.90298506e-12 * T4 - 1.39585200e+04 * invT) * - 0.0226772796335352; + result += y[37] * + (-6.64461900e-02 + 2.64245790e-02 * T + 6.10597270e-06 * T2 - + 2.19774990e-08 * T3 + 9.51492530e-12 * T4) * + 0.0226772796335352; // species 38: C3H6 - result += - y[38] * - (-2.29261670e-03 + 1.55130533e-02 * T - 5.57171827e-06 * T2 + - 4.73985425e-10 * T3 + 2.49915830e-13 * T4 + 1.13437406e+03 * invT) * - 0.0237636938285687; + result += y[38] * + (-1.00229262e+00 + 3.10261065e-02 * T - 1.67151548e-05 * T2 + + 1.89594170e-09 * T3 + 1.24957915e-12 * T4) * + 0.0237636938285687; // species 39: C3H3 - result += - y[39] * - (+1.40299238e+00 + 1.50886664e-02 * T - 1.32816458e-05 * T2 + - 7.33836572e-09 * T3 - 1.74110916e-12 * T4 + 3.93108220e+04 * invT) * - 0.0256036049875823; + result += y[39] * + (+4.02992380e-01 + 3.01773327e-02 * T - 3.98449373e-05 * T2 + + 2.93534629e-08 * T3 - 8.70554579e-12 * T4) * + 0.0256036049875823; // species 40: P-C3H4 - result += - y[40] * - (+1.46175323e+00 + 1.23013301e-02 * T - 6.34064650e-06 * T2 + - 2.15090855e-09 * T3 - 3.33458480e-13 * T4 + 2.09209793e+04 * invT) * - 0.0249594409085237; + result += y[40] * + (+4.61753230e-01 + 2.46026602e-02 * T - 1.90219395e-05 * T2 + + 8.60363422e-09 * T3 - 1.66729240e-12 * T4) * + 0.0249594409085237; // species 41: A-C3H4 - result += - y[41] * - (+3.68928265e-01 + 1.44675699e-02 * T - 8.14621360e-06 * T2 + - 2.81367915e-09 * T3 - 4.06080524e-13 * T4 + 2.17585256e+04 * invT) * - 0.0249594409085237; + result += y[41] * + (-6.31071735e-01 + 2.89351397e-02 * T - 2.44386408e-05 * T2 + + 1.12547166e-08 * T3 - 2.03040262e-12 * T4) * + 0.0249594409085237; // species 42: S-C3H5 - result += - y[42] * - (+3.13106581e-01 + 1.59384831e-02 * T - 8.44733377e-06 * T2 + - 2.57497682e-09 * T3 - 2.70603708e-13 * T4 + 3.13767683e+04 * invT) * - 0.0243468945535997; + result += y[42] * + (-6.86893419e-01 + 3.18769663e-02 * T - 2.53420013e-05 * T2 + + 1.02999073e-08 * T3 - 1.35301854e-12 * T4) * + 0.0243468945535997; // species 43: N-C4H3 - result += - y[43] * - (-3.55175031e-02 + 2.15254251e-02 * T - 1.91909716e-05 * T2 + - 1.03970785e-08 * T3 - 2.41501714e-12 * T4 + 6.43506593e+04 * invT) * - 0.0195817341583771; + result += y[43] * + (-1.03551750e+00 + 4.30508503e-02 * T - 5.75729147e-05 * T2 + + 4.15883142e-08 * T3 - 1.20750857e-11 * T4) * + 0.0195817341583771; // species 44: C2H3CHO - result += - y[44] * - (+2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + - 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * - 0.0178367579908676; + result += y[44] * + (-7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * + 0.0178367579908676; // species 45: A-C3H5 - result += - y[45] * - (-1.03516444e+00 + 1.87521683e-02 * T - 1.08793747e-05 * T2 + - 3.69156533e-09 * T3 - 4.87482308e-13 * T4 + 1.88792254e+04 * invT) * - 0.0243468945535997; + result += y[45] * + (-2.03516444e+00 + 3.75043366e-02 * T - 3.26381242e-05 * T2 + + 1.47662613e-08 * T3 - 2.43741154e-12 * T4) * + 0.0243468945535997; // species 46: C2O - result += - y[46] * - (+2.86278214e+00 + 5.98506020e-03 * T - 6.02837407e-06 * T2 + - 3.81944325e-09 * T3 - 1.04012633e-12 * T4 + 3.37501779e+04 * invT) * - 0.0249868818870093; + result += y[46] * + (+1.86278214e+00 + 1.19701204e-02 * T - 1.80851222e-05 * T2 + + 1.52777730e-08 * T3 - 5.20063163e-12 * T4) * + 0.0249868818870093; // species 47: C4H4 - result += - y[47] * - (-2.31343354e-01 + 2.05907248e-02 * T - 1.49208019e-05 * T2 + - 6.88585392e-09 * T3 - 1.41275363e-12 * T4 + 3.40632704e+04 * invT) * - 0.0192027037406867; + result += y[47] * + (-1.23134335e+00 + 4.11814497e-02 * T - 4.47624056e-05 * T2 + + 2.75434157e-08 * T3 - 7.06376813e-12 * T4) * + 0.0192027037406867; // species 48: C3H2 - result += - y[48] * - (+4.52861333e+00 + 8.87827505e-03 * T - 8.49609820e-06 * T2 + - 5.04186573e-09 * T3 - 1.25708941e-12 * T4 + 6.35410087e+04 * invT) * - 0.0262818996557071; + result += y[48] * + (+3.52861333e+00 + 1.77565501e-02 * T - 2.54882946e-05 * T2 + + 2.01674629e-08 * T3 - 6.28544707e-12 * T4) * + 0.0262818996557071; // species 49: C3H2O - result += - y[49] * - (+1.89401982e+00 + 1.33150743e-02 * T - 9.90617387e-06 * T2 + - 4.85725965e-09 * T3 - 1.08680553e-12 * T4 + 1.37271761e+04 * invT) * - 0.0185020722320900; + result += y[49] * + (+8.94019820e-01 + 2.66301486e-02 * T - 2.97185216e-05 * T2 + + 1.94290386e-08 * T3 - 5.43402767e-12 * T4) * + 0.0185020722320900; // species 50: C4H2 - result += - y[50] * - (+1.73325212e-01 + 2.26974515e-02 * T - 2.43374610e-05 * T2 + - 1.48812934e-08 * T3 - 3.74969432e-12 * T4 + 5.42239385e+04 * invT) * - 0.0199760287654814; + result += y[50] * + (-8.26674788e-01 + 4.53949030e-02 * T - 7.30123830e-05 * T2 + + 5.95251736e-08 * T3 - 1.87484716e-11 * T4) * + 0.0199760287654814; // species 51: I-C4H3 - result += - y[51] * - (+3.02566263e+00 + 1.52346812e-02 * T - 1.22781728e-05 * T2 + - 6.50088380e-09 * T3 - 1.52430870e-12 * T4 + 5.80551505e+04 * invT) * - 0.0195817341583771; + result += y[51] * + (+2.02566263e+00 + 3.04693624e-02 * T - 3.68345185e-05 * T2 + + 2.60035352e-08 * T3 - 7.62154351e-12 * T4) * + 0.0195817341583771; // species 52: T-C3H5 - result += - y[52] * - (+8.80980628e-01 + 1.48180962e-02 * T - 8.42418673e-06 * T2 + - 3.59129540e-09 * T3 - 7.79133242e-13 * T4 + 2.92321259e+04 * invT) * - 0.0243468945535997; + result += y[52] * + (-1.19019372e-01 + 2.96361924e-02 * T - 2.52725602e-05 * T2 + + 1.43651816e-08 * T3 - 3.89566621e-12 * T4) * + 0.0243468945535997; // species 53: C3H5O - result += - y[53] * - (+1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + 9.58217784e+03 * invT) * - 0.0175217269414073; + result += y[53] * + (+1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * + 0.0175217269414073; // species 54: C4H - result += - y[54] * - (+3.23559253e+00 + 1.13545766e-02 * T - 1.06147764e-05 * T2 + - 6.12162010e-09 * T3 - 1.51597288e-12 * T4 + 9.39080960e+04 * invT) * - 0.0203865285819131; - // species 55: C8H2 - result += - y[55] * - (-3.26701608e-01 + 4.71664338e-02 * T - 5.76254613e-05 * T2 + - 3.92041345e-08 * T3 - 1.08097685e-11 * T4 + 1.05392079e+05 * invT) * - 0.0101932642909565; + result += y[54] * + (+2.23559253e+00 + 2.27091533e-02 * T - 3.18443291e-05 * T2 + + 2.44864804e-08 * T3 - 7.57986440e-12 * T4) * + 0.0203865285819131; + // species 55: C8H2 + result += y[55] * + (-1.32670161e+00 + 9.43328676e-02 * T - 1.72876384e-04 * T2 + + 1.56816538e-07 * T3 - 5.40488426e-11 * T4) * + 0.0101932642909565; // species 56: C6H2 - result += - y[56] * - (-5.41092160e-01 + 3.72663140e-02 * T - 4.52608400e-05 * T2 + - 3.05665750e-08 * T3 - 8.36504140e-12 * T4 + 8.21151320e+04 * invT) * - 0.0134985556545450; + result += y[56] * + (-1.54109216e+00 + 7.45326280e-02 * T - 1.35782520e-04 * T2 + + 1.22266300e-07 * T3 - 4.18252070e-11 * T4) * + 0.0134985556545450; // species 57: C4H6 - result += - y[57] * - (+4.01336263e+00 + 2.22313425e-03 * T + 2.60227673e-05 * T2 - - 2.79185323e-08 * T3 + 9.21507692e-12 * T4 + 1.14807231e+04 * invT) * - 0.0184870221104784; + result += y[57] * + (+3.01336263e+00 + 4.44626850e-03 * T + 7.80683019e-05 * T2 - + 1.11674129e-07 * T3 + 4.60753846e-11 * T4) * + 0.0184870221104784; // species 58: N-C4H5 - result += - y[58] * - (-1.16849950e+00 + 2.39503037e-02 * T - 1.70792334e-05 * T2 + - 7.65610660e-09 * T3 - 1.51981393e-12 * T4 + 4.22787216e+04 * invT) * - 0.0188380679677492; + result += y[58] * + (-2.16849950e+00 + 4.79006074e-02 * T - 5.12377002e-05 * T2 + + 3.06244264e-08 * T3 - 7.59906965e-12 * T4) * + 0.0188380679677492; // species 59: I-C4H5 - result += - y[59] * - (-3.31905498e-01 + 2.20081938e-02 * T - 1.42563415e-05 * T2 + - 5.78210790e-09 * T3 - 1.03434304e-12 * T4 + 3.67510686e+04 * invT) * - 0.0188380679677492; + result += y[59] * + (-1.33190550e+00 + 4.40163876e-02 * T - 4.27690246e-05 * T2 + + 2.31284316e-08 * T3 - 5.17171519e-12 * T4) * + 0.0188380679677492; // species 60: A1 - result += - y[60] * - (-5.51558393e+00 + 3.22726613e-02 * T - 1.47134309e-05 * T2 + - 1.86928040e-09 * T3 + 6.20564508e-13 * T4 + 9.11031457e+03 * invT) * - 0.0128018024937911; + result += y[60] * + (-6.51558393e+00 + 6.45453225e-02 * T - 4.41402928e-05 * T2 + + 7.47712161e-09 * T3 + 3.10282254e-12 * T4) * + 0.0128018024937911; // species 61: N-C7H16 - result += - y[61] * - (-1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + - 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * - 0.0099795419390250; + result += y[61] * + (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * + 0.0099795419390250; // species 62: C5H11 - result += - y[62] * - (-9.05255912e-01 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + - 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + 4.83995303e+03 * invT) * - 0.0140561966743039; + result += y[62] * + (-1.90525591e+00 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + + 1.46093470e-08 * T3 - 2.18859615e-12 * T4) * + 0.0140561966743039; // species 63: P-C4H9 - result += - y[63] * - (-4.37779725e-01 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + - 2.74466180e-09 * T3 - 3.24021328e-13 * T4 + 7.68945248e+03 * invT) * - 0.0175082288675678; + result += y[63] * + (-1.43777972e+00 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + + 1.09786472e-08 * T3 - 1.62010664e-12 * T4) * + 0.0175082288675678; // species 64: C7H15 - result += - y[64] * - (-3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * - 0.0100809500287307; + result += y[64] * + (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * + 0.0100809500287307; // species 65: P-C4H8 - result += - y[65] * - (-8.31372089e-01 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + - 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * - 0.0178227703714265; + result += y[65] * + (-1.83137209e+00 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + + 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * + 0.0178227703714265; // species 66: C5H10 - result += - y[66] * - (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + - 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * - 0.0142582162971412; + result += y[66] * + (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * + 0.0142582162971412; // species 67: C7H14 - result += - y[67] * - (-2.03026994e+00 + 4.13162189e-02 * T - 1.81838157e-05 * T2 + - 4.69264555e-09 * T3 - 5.35142440e-13 * T4 - 1.15141029e+04 * invT) * - 0.0101844402122437; + result += y[67] * + (-3.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + + 1.87705822e-08 * T3 - 2.67571220e-12 * T4) * + 0.0101844402122437; // species 68: C7H15O - result += - y[68] * - (-4.59189934e-01 + 4.37232324e-02 * T - 1.89671712e-05 * T2 + - 4.80489770e-09 * T3 - 5.37506930e-13 * T4 - 1.78233113e+04 * invT) * - 0.0086808569742005; + result += y[68] * + (-1.45918993e+00 + 8.74464647e-02 * T - 5.69015135e-05 * T2 + + 1.92195908e-08 * T3 - 2.68753465e-12 * T4) * + 0.0086808569742005; // species 69: C3H7CHO - result += - y[69] * - (+1.87415959e+00 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + - 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - 2.71032194e+04 * invT) * - 0.0138682790852483; + result += y[69] * + (+8.74159590e-01 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + + 6.26913673e-09 * T3 - 6.09443908e-13 * T4) * + 0.0138682790852483; // species 70: C4H7 - result += - y[70] * - (+5.07355313e+00 + 2.63809664e-03 * T + 2.07813774e-05 * T2 - - 2.13550865e-08 * T3 + 6.91780062e-12 * T4 + 2.24615054e+04 * invT) * - 0.0181488203266788; + result += y[70] * + (+4.07355313e+00 + 5.27619329e-03 * T + 6.23441322e-05 * T2 - + 8.54203458e-08 * T3 + 3.45890031e-11 * T4) * + 0.0181488203266788; // species 71: C7H13 - result += - y[71] * - (-2.01707658e+00 + 4.04457779e-02 * T - 1.81127968e-05 * T2 + - 4.70165270e-09 * T3 - 5.32118506e-13 * T4 + 6.81102828e+03 * invT) * - 0.0102900772784804; + result += y[71] * + (-3.01707658e+00 + 8.08915559e-02 * T - 5.43383904e-05 * T2 + + 1.88066108e-08 * T3 - 2.66059253e-12 * T4) * + 0.0102900772784804; // species 72: C5H9 - result += - y[72] * - (-1.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + - 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + 1.25589824e+04 * invT) * - 0.0144661275623128; + result += y[72] * + (-2.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + + 1.26883901e-08 * T3 - 1.78538835e-12 * T4) * + 0.0144661275623128; // species 73: C4H7O - result += - y[73] * - (-1.60619192e+00 + 2.79281341e-02 * T - 1.45198589e-05 * T2 + - 4.26473197e-09 * T3 - 5.31270360e-13 * T4 + 4.85090326e+03 * invT) * - 0.0140648954275025; + result += y[73] * + (-2.60619192e+00 + 5.58562682e-02 * T - 4.35595767e-05 * T2 + + 1.70589279e-08 * T3 - 2.65635180e-12 * T4) * + 0.0140648954275025; // species 74: N-C3H7O - result += - y[74] * - (+2.89706514e-01 + 1.96537780e-02 * T - 8.26897850e-06 * T2 + - 2.01770893e-09 * T3 - 2.15996580e-13 * T4 - 6.24474269e+03 * invT) * - 0.0169239101001895; + result += y[74] * + (-7.10293486e-01 + 3.93075560e-02 * T - 2.48069355e-05 * T2 + + 8.07083573e-09 * T3 - 1.07998290e-12 * T4) * + 0.0169239101001895; // species 75: I-C8H18 - result += - y[75] * - (-4.20868893e+00 + 5.57202905e-02 * T - 2.63782194e-05 * T2 + - 7.31015605e-09 * T3 - 8.87486382e-13 * T4 - 2.99446875e+04 * invT) * - 0.0087541144337839; + result += y[75] * + (-5.20868893e+00 + 1.11440581e-01 * T - 7.91346582e-05 * T2 + + 2.92406242e-08 * T3 - 4.43743191e-12 * T4) * + 0.0087541144337839; // species 76: Y-C7H15 - result += - y[76] * - (+1.30897106e+00 + 3.48068221e-02 * T - 1.10383352e-05 * T2 + - 1.45722064e-09 * T3 + 7.08854628e-15 * T4 - 5.78512513e+03 * invT) * - 0.0100809500287307; + result += y[76] * + (+3.08971060e-01 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + + 5.82888256e-09 * T3 + 3.54427314e-14 * T4) * + 0.0100809500287307; // species 77: I-C4H8 - result += - y[77] * - (+9.38433173e-01 + 1.95273643e-02 * T - 7.21457160e-06 * T2 + - 1.46816769e-09 * T3 - 1.22887096e-13 * T4 - 3.74817891e+03 * invT) * - 0.0178227703714265; + result += y[77] * + (-6.15668270e-02 + 3.90547287e-02 * T - 2.16437148e-05 * T2 + + 5.87267077e-09 * T3 - 6.14435479e-13 * T4) * + 0.0178227703714265; // species 78: I-C3H7 - result += - y[78] * - (+1.71330000e+00 + 1.27130800e-02 * T + 5.26936000e-07 * T2 - - 4.55321500e-09 * T3 + 1.76554200e-12 * T4 + 7.53580900e+03 * invT) * - 0.0232077792476038; + result += y[78] * + (+7.13300000e-01 + 2.54261600e-02 * T + 1.58080800e-06 * T2 - + 1.82128600e-08 * T3 + 8.82771000e-12 * T4) * + 0.0232077792476038; // species 79: T-C4H9 - result += - y[79] * - (-2.73729203e+00 + 2.27695172e-02 * T - 7.54636463e-06 * T2 + - 1.14237763e-09 * T3 - 3.10643590e-14 * T4 + 4.87138887e+03 * invT) * - 0.0175082288675678; + result += y[79] * + (-3.73729203e+00 + 4.55390345e-02 * T - 2.26390939e-05 * T2 + + 4.56951052e-09 * T3 - 1.55321795e-13 * T4) * + 0.0175082288675678; // species 80: C-C8H17 - result += - y[80] * - (-9.73159697e-02 + 4.46326862e-02 * T - 1.70957938e-05 * T2 + - 3.44101320e-09 * T3 - 2.55576792e-13 * T4 - 8.81147302e+03 * invT) * - 0.0088320497421041; + result += y[80] * + (-1.09731597e+00 + 8.92653724e-02 * T - 5.12873814e-05 * T2 + + 1.37640528e-08 * T3 - 1.27788396e-12 * T4) * + 0.0088320497421041; // species 81: Y-C7H14 - result += - y[81] * - (-8.42232649e-01 + 3.94899149e-02 * T - 1.68191492e-05 * T2 + - 4.22335120e-09 * T3 - 4.74403974e-13 * T4 - 1.45971538e+04 * invT) * - 0.0101844402122437; + result += y[81] * + (-1.84223265e+00 + 7.89798297e-02 * T - 5.04574475e-05 * T2 + + 1.68934048e-08 * T3 - 2.37201987e-12 * T4) * + 0.0101844402122437; // species 82: D-C8H17O - result += - y[82] * - (-3.80491312e+00 + 5.75923045e-02 * T - 2.85871395e-05 * T2 + - 8.29694817e-09 * T3 - 1.04895079e-12 * T4 - 2.19418053e+04 * invT) * - 0.0077385604729808; + result += y[82] * + (-4.80491312e+00 + 1.15184609e-01 * T - 8.57614185e-05 * T2 + + 3.31877927e-08 * T3 - 5.24475393e-12 * T4) * + 0.0077385604729808; // species 83: CH3COCH3 - result += - y[83] * - (+5.55638920e+00 - 1.41931773e-03 * T + 2.35240984e-05 * T2 - - 2.19532746e-08 * T3 + 6.80581902e-12 * T4 - 2.78325393e+04 * invT) * - 0.0172176308539945; + result += y[83] * + (+4.55638920e+00 - 2.83863547e-03 * T + 7.05722951e-05 * T2 - + 8.78130984e-08 * T3 + 3.40290951e-11 * T4) * + 0.0172176308539945; // species 84: I-C4H7 - result += - y[84] * - (-7.20881697e-04 + 2.18247865e-02 * T - 1.05461959e-05 * T2 + - 3.09962457e-09 * T3 - 4.08756720e-13 * T4 + 1.45717785e+04 * invT) * - 0.0181488203266788; + result += y[84] * + (-1.00072088e+00 + 4.36495730e-02 * T - 3.16385877e-05 * T2 + + 1.23984983e-08 * T3 - 2.04378360e-12 * T4) * + 0.0181488203266788; // species 85: X-C7H13 - result += - y[85] * - (-3.06783292e-01 + 3.60345573e-02 * T - 1.40077972e-05 * T2 + - 3.00125220e-09 * T3 - 2.65210428e-13 * T4 + 1.23740449e+03 * invT) * - 0.0102900772784804; + result += y[85] * + (-1.30678329e+00 + 7.20691145e-02 * T - 4.20233916e-05 * T2 + + 1.20050088e-08 * T3 - 1.32605214e-12 * T4) * + 0.0102900772784804; // species 86: I-C3H5CHO - result += - y[86] * - (+6.27183793e-01 + 2.33390127e-02 * T - 1.24810210e-05 * T2 + - 3.95826355e-09 * T3 - 5.47904310e-13 * T4 - 1.57203117e+04 * invT) * - 0.0142671669686550; + result += y[86] * + (-3.72816207e-01 + 4.66780254e-02 * T - 3.74430631e-05 * T2 + + 1.58330542e-08 * T3 - 2.73952155e-12 * T4) * + 0.0142671669686550; // species 87: T-C4H9O - result += - y[87] * - (-7.70464068e-01 + 2.90963330e-02 * T - 1.45399307e-05 * T2 + - 4.37355548e-09 * T3 - 5.83672080e-13 * T4 - 1.36502805e+04 * invT) * - 0.0136770840456815; + result += y[87] * + (-1.77046407e+00 + 5.81926660e-02 * T - 4.36197921e-05 * T2 + + 1.74942219e-08 * T3 - 2.91836040e-12 * T4) * + 0.0136770840456815; // species 88: I-C4H7O - result += - y[88] * - (+1.74700687e+00 + 2.03891718e-02 * T - 8.15834143e-06 * T2 + - 1.76625739e-09 * T3 - 1.50314118e-13 * T4 + 4.86979233e+03 * invT) * - 0.0140648954275025; + result += y[88] * + (+7.47006870e-01 + 4.07783436e-02 * T - 2.44750243e-05 * T2 + + 7.06502958e-09 * T3 - 7.51570589e-13 * T4) * + 0.0140648954275025; // species 89: C5H4CH2 - result += - y[89] * - (-5.34007612e+00 + 3.58641913e-02 * T - 2.15274819e-05 * T2 + - 6.96727892e-09 * T3 - 7.90002910e-13 * T4 + 2.58936616e+04 * invT) * - 0.0128018024937911; + result += y[89] * + (-6.34007612e+00 + 7.17283827e-02 * T - 6.45824457e-05 * T2 + + 2.78691157e-08 * T3 - 3.95001455e-12 * T4) * + 0.0128018024937911; // species 90: A1- - result += - y[90] * - (-4.87654845e+00 + 3.13402891e-02 * T - 1.62467429e-05 * T2 + - 3.52805717e-09 * T3 + 1.03703662e-13 * T4 + 3.99269438e+04 * invT) * - 0.0129691593390916; + result += y[90] * + (-5.87654845e+00 + 6.26805782e-02 * T - 4.87402286e-05 * T2 + + 1.41122287e-08 * T3 + 5.18518312e-13 * T4) * + 0.0129691593390916; // species 91: A1C2H2 - result += - y[91] * - (-6.30997035e+00 + 4.75453915e-02 * T - 3.18566445e-05 * T2 + - 1.24202002e-08 * T3 - 2.03584362e-12 * T4 + 4.57329298e+04 * invT) * - 0.0096951834328706; + result += y[91] * + (-7.30997035e+00 + 9.50907829e-02 * T - 9.55699336e-05 * T2 + + 4.96808010e-08 * T3 - 1.01792181e-11 * T4) * + 0.0096951834328706; // species 92: A1C2H3 - result += - y[92] * - (-5.38499941e+00 + 4.10182578e-02 * T - 1.78153959e-05 * T2 + - 1.39773752e-09 * T3 + 1.12227810e-12 * T4 + 1.60857559e+04 * invT) * - 0.0096013518703433; + result += y[92] * + (-6.38499941e+00 + 8.20365155e-02 * T - 5.34461878e-05 * T2 + + 5.59095007e-09 * T3 + 5.61139050e-12 * T4) * + 0.0096013518703433; // species 93: A1C2H - result += - y[93] * - (-5.21036925e+00 + 4.32775972e-02 * T - 2.81669161e-05 * T2 + - 1.05480176e-08 * T3 - 1.63353233e-12 * T4 + 3.52488620e+04 * invT) * - 0.0097908670791885; + result += y[93] * + (-6.21036925e+00 + 8.65551944e-02 * T - 8.45007483e-05 * T2 + + 4.21920706e-08 * T3 - 8.16766167e-12 * T4) * + 0.0097908670791885; // species 94: A1C2H* - result += - y[94] * - (-4.42757639e+00 + 4.18334322e-02 * T - 2.90035454e-05 * T2 + - 1.17571415e-08 * T3 - 2.03633970e-12 * T4 + 6.73302359e+04 * invT) * - 0.0098884581915988; + result += y[94] * + (-5.42757639e+00 + 8.36668645e-02 * T - 8.70106362e-05 * T2 + + 4.70285661e-08 * T3 - 1.01816985e-11 * T4) * + 0.0098884581915988; // species 95: A1C2H3* - result += - y[95] * - (-5.36214520e+00 + 4.33516648e-02 * T - 2.51432653e-05 * T2 + - 7.52849635e-09 * T3 - 6.81362836e-13 * T4 + 4.77818209e+04 * invT) * - 0.0096951834328706; + result += y[95] * + (-6.36214520e+00 + 8.67033297e-02 * T - 7.54297960e-05 * T2 + + 3.01139854e-08 * T3 - 3.40681418e-12 * T4) * + 0.0096951834328706; // species 96: A2- - result += - y[96] * - (-8.02718034e+00 + 5.14622590e-02 * T - 2.78090670e-05 * T2 + - 6.80338458e-09 * T3 - 1.44911911e-13 * T4 + 5.01363344e+04 * invT) * - 0.0078637371624491; + result += y[96] * + (-9.02718034e+00 + 1.02924518e-01 * T - 8.34272010e-05 * T2 + + 2.72135383e-08 * T3 - 7.24559554e-13 * T4) * + 0.0078637371624491; // species 97: A2 - result += - y[97] * - (-8.72434585e+00 + 5.26880040e-02 * T - 2.67236897e-05 * T2 + - 5.46364935e-09 * T3 + 2.84133212e-13 * T4 + 1.66588912e+04 * invT) * - 0.0078018942999360; + result += y[97] * + (-9.72434585e+00 + 1.05376008e-01 * T - 8.01710690e-05 * T2 + + 2.18545974e-08 * T3 + 1.42066606e-12 * T4) * + 0.0078018942999360; // species 98: A2* - result += - y[98] * - (-8.00768796e+00 + 5.15206445e-02 * T - 2.79396999e-05 * T2 + - 6.91229315e-09 * T3 - 1.77768442e-13 * T4 + 4.99740633e+04 * invT) * - 0.0078637371624491; + result += y[98] * + (-9.00768796e+00 + 1.03041289e-01 * T - 8.38190998e-05 * T2 + + 2.76491726e-08 * T3 - 8.88842208e-13 * T4) * + 0.0078637371624491; // species 99: A2C2H2A - result += - y[99] * - (-9.26784872e+00 + 6.75215650e-02 * T - 4.32639473e-05 * T2 + - 1.56805083e-08 * T3 - 2.32697154e-12 * T4 + 5.64832554e+04 * invT) * - 0.0065272447194590; + result += y[99] * + (-1.02678487e+01 + 1.35043130e-01 * T - 1.29791842e-04 * T2 + + 6.27220331e-08 * T3 - 1.16348577e-11 * T4) * + 0.0065272447194590; // species 100: A2C2H2B - result += - y[100] * - (-9.38518818e+00 + 6.74128980e-02 * T - 4.29874243e-05 * T2 + - 1.53620107e-08 * T3 - 2.18934312e-12 * T4 + 5.63724233e+04 * invT) * - 0.0065272447194590; + result += y[100] * + (-1.03851882e+01 + 1.34825796e-01 * T - 1.28962273e-04 * T2 + + 6.14480428e-08 * T3 - 1.09467156e-11 * T4) * + 0.0065272447194590; // species 101: A2C2HA - result += - y[101] * - (-8.23047877e+00 + 6.30265880e-02 * T - 3.91663747e-05 * T2 + - 1.34197745e-08 * T3 - 1.77092462e-12 * T4 + 4.23747629e+04 * invT) * - 0.0065704749139268; + result += y[101] * + (-9.23047877e+00 + 1.26053176e-01 * T - 1.17499124e-04 * T2 + + 5.36790980e-08 * T3 - 8.85462308e-12 * T4) * + 0.0065704749139268; // species 102: A2C2HB - result += - y[102] * - (-8.22579974e+00 + 6.31237755e-02 * T - 3.93802473e-05 * T2 + - 1.35996841e-08 * T3 - 1.82516934e-12 * T4 + 4.25495114e+04 * invT) * - 0.0065704749139268; + result += y[102] * + (-9.22579974e+00 + 1.26247551e-01 * T - 1.18140742e-04 * T2 + + 5.43987363e-08 * T3 - 9.12584671e-12 * T4) * + 0.0065704749139268; // species 103: A2C2HA* - result += - y[103] * - (-7.36585075e+00 + 6.12789955e-02 * T - 3.95790920e-05 * T2 + - 1.43485070e-08 * T3 - 2.10117262e-12 * T4 + 7.69836555e+04 * invT) * - 0.0066142815567373; + result += y[103] * + (-8.36585075e+00 + 1.22557991e-01 * T - 1.18737276e-04 * T2 + + 5.73940282e-08 * T3 - 1.05058631e-11 * T4) * + 0.0066142815567373; // species 104: A2C2HB* - result += - y[104] * - (-7.35510706e+00 + 6.12626680e-02 * T - 3.95804270e-05 * T2 + - 1.43577795e-08 * T3 - 2.10465530e-12 * T4 + 7.73354743e+04 * invT) * - 0.0066142815567373; + result += y[104] * + (-8.35510706e+00 + 1.22525336e-01 * T - 1.18741281e-04 * T2 + + 5.74311178e-08 * T3 - 1.05232765e-11 * T4) * + 0.0066142815567373; // species 105: A2R5 - result += - y[105] * - (-1.05497902e+01 + 6.27683950e-02 * T - 3.45486817e-05 * T2 + - 8.82472825e-09 * T3 - 3.29016768e-13 * T4 + 2.94426605e+04 * invT) * - 0.0065704749139268; + result += y[105] * + (-1.15497902e+01 + 1.25536790e-01 * T - 1.03646045e-04 * T2 + + 3.52989130e-08 * T3 - 1.64508384e-12 * T4) * + 0.0065704749139268; // species 106: A2R5- - result += - y[106] * - (-9.79699017e+00 + 6.11386065e-02 * T - 3.49775030e-05 * T2 + - 9.69866022e-09 * T3 - 6.32579322e-13 * T4 + 6.24840181e+04 * invT) * - 0.0066142815567373; + result += y[106] * + (-1.07969902e+01 + 1.22277213e-01 * T - 1.04932509e-04 * T2 + + 3.87946409e-08 * T3 - 3.16289661e-12 * T4) * + 0.0066142815567373; // species 107: A2R5C2H2 - result += - y[107] * - (-9.79888742e+00 + 7.27002575e-02 * T - 4.27866497e-05 * T2 + - 1.28967134e-08 * T3 - 1.20348472e-12 * T4 + 6.87094743e+04 * invT) * - 0.0056425129495672; + result += y[107] * + (-1.07988874e+01 + 1.45400515e-01 * T - 1.28359949e-04 * T2 + + 5.15868534e-08 * T3 - 6.01742362e-12 * T4) * + 0.0056425129495672; // species 108: A2R5C2H - result += - y[108] * - (-9.95199604e+00 + 7.27067810e-02 * T - 4.64002687e-05 * T2 + - 1.63758248e-08 * T3 - 2.27673192e-12 * T4 + 5.53993662e+04 * invT) * - 0.0056747891815819; + result += y[108] * + (-1.09519960e+01 + 1.45413562e-01 * T - 1.39200806e-04 * T2 + + 6.55032994e-08 * T3 - 1.13836596e-11 * T4) * + 0.0056747891815819; // species 109: A2R5C2H* - result += - y[109] * - (-9.09090029e+00 + 7.09590820e-02 * T - 4.67904557e-05 * T2 + - 1.72745595e-08 * T3 - 2.59576030e-12 * T4 + 8.92211518e+04 * invT) * - 0.0057074367901375; + result += y[109] * + (-1.00909003e+01 + 1.41918164e-01 * T - 1.40371367e-04 * T2 + + 6.90982381e-08 * T3 - 1.29788015e-11 * T4) * + 0.0057074367901375; // species 110: P2 - result += - y[110] * - (-1.19438051e+01 + 7.10815795e-02 * T - 4.44991497e-05 * T2 + - 1.55126429e-08 * T3 - 2.11533328e-12 * T4 + 2.01936932e+04 * invT) * - 0.0064845796695458; + result += y[110] * + (-1.29438051e+01 + 1.42163159e-01 * T - 1.33497449e-04 * T2 + + 6.20505718e-08 * T3 - 1.05766664e-11 * T4) * + 0.0064845796695458; // species 111: P2- - result += - y[111] * - (-9.50091731e+00 + 6.26052515e-02 * T - 3.27906074e-05 * T2 + - 6.89835438e-09 * T3 + 3.35908690e-13 * T4 + 5.29903482e+04 * invT) * - 0.0065272447194590; + result += y[111] * + (-1.05009173e+01 + 1.25210503e-01 * T - 9.83718223e-05 * T2 + + 2.75934175e-08 * T3 + 1.67954345e-12 * T4) * + 0.0065272447194590; // species 112: A3- - result += - y[112] * - (-1.08881743e+01 + 7.05935385e-02 * T - 3.78438093e-05 * T2 + - 8.97938392e-09 * T3 - 9.00424064e-14 * T4 + 5.70158539e+04 * invT) * - 0.0056425129495672; + result += y[112] * + (-1.18881743e+01 + 1.41187077e-01 * T - 1.13531428e-04 * T2 + + 3.59175357e-08 * T3 - 4.50212032e-13 * T4) * + 0.0056425129495672; // species 113: A3 - result += - y[113] * - (-1.15461369e+01 + 7.18790815e-02 * T - 3.69563747e-05 * T2 + - 7.80450353e-09 * T3 + 2.91950464e-13 * T4 + 2.21687904e+04 * invT) * - 0.0056106017931483; + result += y[113] * + (-1.25461369e+01 + 1.43758163e-01 * T - 1.10869124e-04 * T2 + + 3.12180141e-08 * T3 + 1.45975232e-12 * T4) * + 0.0056106017931483; // species 114: A3* - result += - y[114] * - (-1.08881743e+01 + 7.05935385e-02 * T - 3.78438093e-05 * T2 + - 8.97938392e-09 * T3 - 9.00424064e-14 * T4 + 5.70158539e+04 * invT) * - 0.0056425129495672; + result += y[114] * + (-1.18881743e+01 + 1.41187077e-01 * T - 1.13531428e-04 * T2 + + 3.59175357e-08 * T3 - 4.50212032e-13 * T4) * + 0.0056425129495672; // species 115: A3R5- - result += - y[115] * - (-1.25419370e+01 + 8.01855080e-02 * T - 4.50096677e-05 * T2 + - 1.19011023e-08 * T3 - 5.87324606e-13 * T4 + 6.87107686e+04 * invT) * - 0.0049689934806806; + result += y[115] * + (-1.35419370e+01 + 1.60371016e-01 * T - 1.35029003e-04 * T2 + + 4.76044093e-08 * T3 - 2.93662303e-12 * T4) * + 0.0049689934806806; // species 116: A3R5 - result += - y[116] * - (-1.32241574e+01 + 8.14313235e-02 * T - 4.39890187e-05 * T2 + - 1.06098466e-08 * T3 - 1.70634345e-13 * T4 + 3.44430693e+04 * invT) * - 0.0049442290957994; + result += y[116] * + (-1.42241574e+01 + 1.62862647e-01 * T - 1.31967056e-04 * T2 + + 4.24393865e-08 * T3 - 8.53171724e-13 * T4) * + 0.0049442290957994; // species 117: A4 - result += - y[117] * - (-1.31524443e+01 + 8.04394215e-02 * T - 4.25732390e-05 * T2 + - 9.77297245e-09 * T3 + 1.48798225e-14 * T4 + 2.49673872e+04 * invT) * - 0.0049442290957994; + result += y[117] * + (-1.41524443e+01 + 1.60878843e-01 * T - 1.27719717e-04 * T2 + + 3.90918898e-08 * T3 + 7.43991125e-14 * T4) * + 0.0049442290957994; // species 118: A4- - result += - y[118] * - (-1.23671835e+01 + 7.88287575e-02 * T - 4.30812110e-05 * T2 + - 1.07157418e-08 * T3 - 3.08983758e-13 * T4 + 6.27797890e+04 * invT) * - 0.0049689934806806; + result += y[118] * + (-1.33671835e+01 + 1.57657515e-01 * T - 1.29243633e-04 * T2 + + 4.28629673e-08 * T3 - 1.54491879e-12 * T4) * + 0.0049689934806806; // species 119: A4R5 - result += - y[119] * - (-1.47695663e+01 + 8.98290110e-02 * T - 4.93966333e-05 * T2 + - 1.24430526e-08 * T3 - 4.12874670e-13 * T4 + 3.78467972e+04 * invT) * - 0.0044193425785980; + result += y[119] * + (-1.57695663e+01 + 1.79658022e-01 * T - 1.48189900e-04 * T2 + + 4.97722102e-08 * T3 - 2.06437335e-12 * T4) * + 0.0044193425785980; // species 120: FLTN - result += - y[120] * - (-1.29396091e+01 + 8.01598610e-02 * T - 4.21507513e-05 * T2 + - 9.40122770e-09 * T3 + 1.36967841e-13 * T4 + 2.91084888e+04 * invT) * - 0.0049442290957994; + result += y[120] * + (-1.39396091e+01 + 1.60319722e-01 * T - 1.26452254e-04 * T2 + + 3.76049108e-08 * T3 + 6.84839205e-13 * T4) * + 0.0049442290957994; // species 121: C5H6 - result += - y[121] * - (-5.13691194e+00 + 3.03476727e-02 * T - 1.53517612e-05 * T2 + - 3.21143002e-09 * T3 + 1.48242970e-13 * T4 + 1.53675713e+04 * invT) * - 0.0151279064490265; + result += y[121] * + (-6.13691194e+00 + 6.06953453e-02 * T - 4.60552837e-05 * T2 + + 1.28457201e-08 * T3 + 7.41214852e-13 * T4) * + 0.0151279064490265; // species 122: C5H5 - result += - y[122] * - (-7.37844042e+00 + 4.86195909e-02 * T - 5.65263793e-05 * T2 + - 3.79546668e-08 * T3 - 1.02415096e-11 * T4 + 3.05514662e+04 * invT) * - 0.0153621629925494; + result += y[122] * + (-8.37844042e+00 + 9.72391818e-02 * T - 1.69579138e-04 * T2 + + 1.51818667e-07 * T3 - 5.12075479e-11 * T4) * + 0.0153621629925494; // species 123: T-C5H5O - result += - y[123] * - (+2.30436010e-01 + 1.61612860e-02 * T + 9.63363600e-06 * T2 - - 1.76701532e-08 * T3 + 6.68143480e-12 * T4 + 5.55547240e+03 * invT) * - 0.0123313685352800; + result += y[123] * + (-7.69563990e-01 + 3.23225720e-02 * T + 2.89009080e-05 * T2 - + 7.06806130e-08 * T3 + 3.34071740e-11 * T4) * + 0.0123313685352800; // species 124: C5H4O - result += - y[124] * - (-3.64380971e+00 + 3.07164598e-02 * T - 1.97383079e-05 * T2 + - 7.08083390e-09 * T3 - 1.00545227e-12 * T4 + 5.46809680e+03 * invT) * - 0.0124865769298005; + result += y[124] * + (-4.64380971e+00 + 6.14329196e-02 * T - 5.92149236e-05 * T2 + + 2.83233356e-08 * T3 - 5.02726134e-12 * T4) * + 0.0124865769298005; // species 125: S-C5H5O - result += - y[125] * - (-3.07776000e+00 + 2.62908395e-02 * T - 9.61883767e-06 * T2 - - 8.47136975e-10 * T3 + 1.26722798e-12 * T4 + 2.55104550e+04 * invT) * - 0.0123313685352800; + result += y[125] * + (-4.07776000e+00 + 5.25816790e-02 * T - 2.88565130e-05 * T2 - + 3.38854790e-09 * T3 + 6.33613990e-12 * T4) * + 0.0123313685352800; // species 126: C9H8 - result += - y[126] * - (-8.12447817e+00 + 4.88828533e-02 * T - 2.43478658e-05 * T2 + - 4.70737525e-09 * T3 + 3.68066426e-13 * T4 + 1.86589996e+04 * invT) * - 0.0086085930976301; + result += y[126] * + (-9.12447817e+00 + 9.77657067e-02 * T - 7.30435974e-05 * T2 + + 1.88295010e-08 * T3 + 1.84033213e-12 * T4) * + 0.0086085930976301; // species 127: C9H7 - result += - y[127] * - (-8.73685384e+00 + 5.17108180e-02 * T - 3.07807798e-05 * T2 + - 9.39057395e-09 * T3 - 8.81210540e-13 * T4 + 3.31641009e+04 * invT) * - 0.0086839477226347; + result += y[127] * + (-9.73685384e+00 + 1.03421636e-01 * T - 9.23423393e-05 * T2 + + 3.75622958e-08 * T3 - 4.40605270e-12 * T4) * + 0.0086839477226347; // species 128: A1CH2 - result += - y[128] * - (-6.07053038e+00 + 4.17600754e-02 * T - 2.47233361e-05 * T2 + - 7.82884618e-09 * T3 - 8.47341736e-13 * T4 + 2.35894712e+04 * invT) * - 0.0109729735661067; + result += y[128] * + (-7.07053038e+00 + 8.35201507e-02 * T - 7.41700083e-05 * T2 + + 3.13153847e-08 * T3 - 4.23670868e-12 * T4) * + 0.0109729735661067; // species 129: C9H6O - result += - y[129] * - (-6.53928778e+00 + 4.84661643e-02 * T - 2.72566219e-05 * T2 + - 7.41748685e-09 * T3 - 4.49986784e-13 * T4 + 6.88883578e+03 * invT) * - 0.0076836783304904; + result += y[129] * + (-7.53928778e+00 + 9.69323286e-02 * T - 8.17698656e-05 * T2 + + 2.96699474e-08 * T3 - 2.24993392e-12 * T4) * + 0.0076836783304904; // species 130: O-C6H4 - result += - y[130] * - (-3.46229657e+00 + 2.87008288e-02 * T - 1.64328123e-05 * T2 + - 4.76701207e-09 * T3 - 3.90861418e-13 * T4 + 5.25223614e+04 * invT) * - 0.0131409498278536; + result += y[130] * + (-4.46229657e+00 + 5.74016575e-02 * T - 4.92984369e-05 * T2 + + 1.90680483e-08 * T3 - 1.95430709e-12 * T4) * + 0.0131409498278536; // species 131: A1CH3 - result += - y[131] * - (-4.54072038e+00 + 3.42713573e-02 * T - 1.19037675e-05 * T2 - - 1.04849410e-09 * T3 + 1.48355959e-12 * T4 + 4.64121087e+03 * invT) * - 0.0108529319195581; + result += y[131] * + (-5.54072038e+00 + 6.85427145e-02 * T - 3.57113024e-05 * T2 - + 4.19397642e-09 * T3 + 7.41779795e-12 * T4) * + 0.0108529319195581; // species 132: A1OH - result += - y[132] * - (-3.56571190e+00 + 3.30067717e-02 * T - 1.30985939e-05 * T2 - - 9.05634825e-10 * T3 + 1.72483122e-12 * T4 - 1.31101467e+04 * invT) * - 0.0106255246352789; + result += y[132] * + (-4.56571190e+00 + 6.60135435e-02 * T - 3.92957818e-05 * T2 - + 3.62253930e-09 * T3 + 8.62415610e-12 * T4) * + 0.0106255246352789; // species 133: HOA1CH3 - result += - y[133] * - (-2.49882920e+00 + 3.45763628e-02 * T - 9.60285530e-06 * T2 - - 4.32281625e-09 * T3 + 2.72653336e-12 * T4 - 1.76336196e+04 * invT) * - 0.0092472720547439; + result += y[133] * + (-3.49882920e+00 + 6.91527256e-02 * T - 2.88085659e-05 * T2 - + 1.72912650e-08 * T3 + 1.36326668e-11 * T4) * + 0.0092472720547439; // species 134: OA1CH3 - result += - y[134] * - (-3.88641950e+00 + 3.92129808e-02 * T - 2.06935634e-05 * T2 + - 5.42917367e-09 * T3 - 3.31557060e-13 * T4 + 4.71681386e+02 * invT) * - 0.0093342792069596; + result += y[134] * + (-4.88641950e+00 + 7.84259616e-02 * T - 6.20806903e-05 * T2 + + 2.17166947e-08 * T3 - 1.65778530e-12 * T4) * + 0.0093342792069596; // species 135: A1CH2O - result += - y[135] * - (-4.75332952e+00 + 3.92916108e-02 * T - 1.85706249e-05 * T2 + - 2.99161712e-09 * T3 + 5.03808950e-13 * T4 + 1.31155256e+04 * invT) * - 0.0093342792069596; + result += y[135] * + (-5.75332952e+00 + 7.85832217e-02 * T - 5.57118748e-05 * T2 + + 1.19664685e-08 * T3 + 2.51904475e-12 * T4) * + 0.0093342792069596; // species 136: A1CH2OH - result += - y[136] * - (+2.85739935e+00 + 1.19385310e-02 * T + 2.80169339e-05 * T2 - - 3.34963965e-08 * T3 + 1.13987775e-11 * T4 - 1.37956049e+04 * invT) * - 0.0092472720547439; + result += y[136] * + (+1.85739935e+00 + 2.38770620e-02 * T + 8.40508017e-05 * T2 - + 1.33985586e-07 * T3 + 5.69938876e-11 * T4) * + 0.0092472720547439; // species 137: A1CHO - result += - y[137] * - (-3.47171048e+00 + 3.46445945e-02 * T - 1.44201170e-05 * T2 + - 8.59677740e-10 * T3 + 9.62020522e-13 * T4 - 6.14558774e+03 * invT) * - 0.0094229392031963; + result += y[137] * + (-4.47171048e+00 + 6.92891889e-02 * T - 4.32603509e-05 * T2 + + 3.43871096e-09 * T3 + 4.81010261e-12 * T4) * + 0.0094229392031963; // species 138: A1O - result += - y[138] * - (-4.51502441e+00 + 3.51975764e-02 * T - 1.97518737e-05 * T2 + - 5.32274058e-09 * T3 - 2.90337352e-13 * T4 + 5.19173466e+03 * invT) * - 0.0107405617313786; + result += y[138] * + (-5.51502441e+00 + 7.03951529e-02 * T - 5.92556211e-05 * T2 + + 2.12909623e-08 * T3 - 1.45168676e-12 * T4) * + 0.0107405617313786; // species 139: A1CH3* - result += - y[139] * - (-3.91657299e+00 + 3.32935047e-02 * T - 1.33241679e-05 * T2 + - 5.11701993e-10 * T3 + 9.97118780e-13 * T4 + 3.54243469e+04 * invT) * - 0.0109729735661067; + result += y[139] * + (-4.91657299e+00 + 6.65870094e-02 * T - 3.99725038e-05 * T2 + + 2.04680797e-09 * T3 + 4.98559390e-12 * T4) * + 0.0109729735661067; // species 140: A1C2H4 - result += - y[140] * - (+7.33299107e-01 + 2.29526579e-02 * T + 1.26085744e-05 * T2 - - 2.28091853e-08 * T3 + 8.51179356e-12 * T4 + 2.61572945e+04 * invT) * - 0.0095093191327501; + result += y[140] * + (-2.66700893e-01 + 4.59053158e-02 * T + 3.78257231e-05 * T2 - + 9.12367411e-08 * T3 + 4.25589678e-11 * T4) * + 0.0095093191327501; // species 141: A1C2H5 - result += - y[141] * - (+1.24076722e+00 + 1.79566415e-02 * T + 2.51407491e-05 * T2 - - 3.29760752e-08 * T3 + 1.14949361e-11 * T4 + 1.18391719e+03 * invT) * - 0.0094190339838746; + result += y[141] * + (+2.40767220e-01 + 3.59132829e-02 * T + 7.54222474e-05 * T2 - + 1.31904301e-07 * T3 + 5.74746803e-11 * T4) * + 0.0094190339838746; // species 142: C8H9O2 - result += - y[142] * - (-3.87929417e+00 + 4.49066033e-02 * T - 1.64561836e-05 * T2 - - 1.01586420e-09 * T3 + 1.91431787e-12 * T4 + 1.81922098e+04 * invT) * - 0.0072908616340279; + result += y[142] * + (-4.87929417e+00 + 8.98132066e-02 * T - 4.93685508e-05 * T2 - + 4.06345681e-09 * T3 + 9.57158935e-12 * T4) * + 0.0072908616340279; // species 143: C8H8OOH - result += - y[143] * - (-3.87929417e+00 + 4.49066033e-02 * T - 1.64561836e-05 * T2 - - 1.01586420e-09 * T3 + 1.91431787e-12 * T4 + 1.81922098e+04 * invT) * - 0.0072908616340279; + result += y[143] * + (-4.87929417e+00 + 8.98132066e-02 * T - 4.93685508e-05 * T2 - + 4.06345681e-09 * T3 + 9.57158935e-12 * T4) * + 0.0072908616340279; // species 144: OC8H7OOH - result += - y[144] * - (-1.93576547e+00 + 4.62450358e-02 * T - 2.03243198e-05 * T2 + - 1.97462569e-09 * T3 + 1.08205393e-12 * T4 - 2.01714879e+04 * invT) * - 0.0065725045843219; + result += y[144] * + (-2.93576547e+00 + 9.24900716e-02 * T - 6.09729593e-05 * T2 + + 7.89850275e-09 * T3 + 5.41026965e-12 * T4) * + 0.0065725045843219; // species 145: A1CH3CH3 - result += - y[145] * - (-3.46066830e+00 + 3.58894658e-02 * T - 8.52036773e-06 * T2 - - 4.37176937e-09 * T3 + 2.45713912e-12 * T4 + 1.62314629e+02 * invT) * - 0.0094190339838746; + result += y[145] * + (-4.46066830e+00 + 7.17789316e-02 * T - 2.55611032e-05 * T2 - + 1.74870775e-08 * T3 + 1.22856956e-11 * T4) * + 0.0094190339838746; // species 146: A1CH3CH2 - result += - y[146] * - (-5.06171538e+00 + 4.35354132e-02 * T - 2.15249935e-05 * T2 + - 4.61621605e-09 * T3 + 9.95743576e-14 * T4 + 1.90750247e+04 * invT) * - 0.0095093191327501; + result += y[146] * + (-6.06171538e+00 + 8.70708264e-02 * T - 6.45749806e-05 * T2 + + 1.84648642e-08 * T3 + 4.97871788e-13 * T4) * + 0.0095093191327501; // species 147: A1CH3CHO - result += - y[147] * - (-2.28640538e+00 + 3.60390418e-02 * T - 1.07859591e-05 * T2 - - 2.61287950e-09 * T3 + 1.97213191e-12 * T4 - 1.07389561e+04 * invT) * - 0.0083228604006625; + result += y[147] * + (-3.28640538e+00 + 7.20780836e-02 * T - 3.23578774e-05 * T2 - + 1.04515180e-08 * T3 + 9.86065956e-12 * T4) * + 0.0083228604006625; // species 148: A2CH3 - result += - y[148] * - (-7.20788596e+00 + 5.46223345e-02 * T - 2.37103682e-05 * T2 + - 2.35931837e-09 * T3 + 1.20563270e-12 * T4 + 1.21406213e+04 * invT) * - 0.0070322993509188; + result += y[148] * + (-8.20788596e+00 + 1.09244669e-01 * T - 7.11311046e-05 * T2 + + 9.43727348e-09 * T3 + 6.02816350e-12 * T4) * + 0.0070322993509188; // species 149: A1CHOCH2 - result += - y[149] * - (-3.91654934e+00 + 4.37771316e-02 * T - 2.39035516e-05 * T2 + - 6.44161300e-09 * T3 - 4.00917698e-13 * T4 + 8.48223476e+03 * invT) * - 0.0083932753078234; + result += y[149] * + (-4.91654934e+00 + 8.75542631e-02 * T - 7.17106548e-05 * T2 + + 2.57664520e-08 * T3 - 2.00458849e-12 * T4) * + 0.0083932753078234; // species 150: A1CHOCHO - result += - y[150] * - (-1.05921174e+00 + 3.62775300e-02 * T - 1.32481793e-05 * T2 - - 7.00683277e-10 * T3 + 1.44399999e-12 * T4 - 2.09983131e+04 * invT) * - 0.0074552313358284; + result += y[150] * + (-2.05921174e+00 + 7.25550600e-02 * T - 3.97445378e-05 * T2 - + 2.80273311e-09 * T3 + 7.21999995e-12 * T4) * + 0.0074552313358284; // species 151: A2OH - result += - y[151] * - (-2.08768263e+00 + 3.84049753e-02 * T - 5.11976743e-06 * T2 - - 1.01164408e-08 * T3 + 4.67519558e-12 * T4 - 6.29056385e+03 * invT) * - 0.0069361114771837; + result += y[151] * + (-3.08768263e+00 + 7.68099506e-02 * T - 1.53593023e-05 * T2 - + 4.04657632e-08 * T3 + 2.33759779e-11 * T4) * + 0.0069361114771837; // species 152: A2CH2 - result += - y[152] * - (-9.33279584e+00 + 6.19204430e-02 * T - 3.60778607e-05 * T2 + - 1.08420439e-08 * T3 - 1.00357549e-12 * T4 + 3.25141112e+04 * invT) * - 0.0070825040901461; + result += y[152] * + (-1.03327958e+01 + 1.23840886e-01 * T - 1.08233582e-04 * T2 + + 4.33681755e-08 * T3 - 5.01787746e-12 * T4) * + 0.0070825040901461; // species 153: A2CH2O - result += - y[153] * - (-7.78907165e+00 + 5.91291930e-02 * T - 2.97536620e-05 * T2 + - 6.00588557e-09 * T3 + 3.26602332e-13 * T4 + 2.40306202e+04 * invT) * - 0.0063616469031503; + result += y[153] * + (-8.78907165e+00 + 1.18258386e-01 * T - 8.92609860e-05 * T2 + + 2.40235423e-08 * T3 + 1.63301166e-12 * T4) * + 0.0063616469031503; // species 154: A2CHO - result += - y[154] * - (-4.87929110e+00 + 4.91546815e-02 * T - 1.51615113e-05 * T2 - - 5.04520860e-09 * T3 + 3.54298268e-12 * T4 + 1.63189711e+03 * invT) * - 0.0064027045023818; + result += y[154] * + (-5.87929110e+00 + 9.83093630e-02 * T - 4.54845339e-05 * T2 - + 2.01808344e-08 * T3 + 1.77149134e-11 * T4) * + 0.0064027045023818; // species 155: A2O - result += - y[155] * - (-1.15176448e+00 + 3.05677256e-02 * T + 1.06717028e-05 * T2 - - 2.48571322e-08 * T3 + 9.59980086e-12 * T4 + 1.14058756e+04 * invT) * - 0.0069849474382705; + result += y[155] * + (-2.15176448e+00 + 6.11354512e-02 * T + 3.20151083e-05 * T2 - + 9.94285290e-08 * T3 + 4.79990043e-11 * T4) * + 0.0069849474382705; // species 156: OC6H4O - result += - y[156] * - (-2.04371804e+00 + 3.30482234e-02 * T - 1.89325813e-05 * T2 + - 5.62252577e-09 * T3 - 5.34699342e-13 * T4 - 1.24369410e+04 * invT) * - 0.0092510361160450; + result += y[156] * + (-3.04371804e+00 + 6.60964467e-02 * T - 5.67977439e-05 * T2 + + 2.24901031e-08 * T3 - 2.67349671e-12 * T4) * + 0.0092510361160450; // species 157: N2 - result += - y[157] * - (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * - 0.0356964374955379; + result += y[157] * + (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * + 0.0356964374955379; } else { // species 0: H - result += - y[0] * - (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[0] * + (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * + 0.9920634920634921; // species 1: O2 - result += - y[1] * - (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + - 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * - 0.0312519532470779; + result += y[1] * + (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * + 0.0312519532470779; // species 2: O - result += - y[2] * - (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * + 0.0625039064941559; // species 3: OH - result += - y[3] * - (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + - 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * - 0.0587993179279120; + result += y[3] * + (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * + 0.0587993179279120; // species 4: H2 - result += - y[4] * - (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * - 0.4960317460317460; + result += y[4] * + (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * + 0.4960317460317460; // species 5: H2O - result += - y[5] * - (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * + 0.0555092978073827; // species 6: CO2 - result += - y[6] * - (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + - 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * - 0.0227226249176305; + result += y[6] * + (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * + 0.0227226249176305; // species 7: HO2 - result += - y[7] * - (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * - 0.0302975216627280; + result += y[7] * + (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * + 0.0302975216627280; // species 8: H2O2 - result += - y[8] * - (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + - 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * - 0.0293996589639560; + result += y[8] * + (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * + 0.0293996589639560; // species 9: CO - result += - y[9] * - (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + - 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * - 0.0357015351660121; + result += y[9] * + (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * + 0.0357015351660121; // species 10: HCO - result += - y[10] * - (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + - 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * - 0.0344613688055690; + result += y[10] * + (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * + 0.0344613688055690; // species 11: C - result += - y[11] * - (+2.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + - 9.35727573e-12 * T3 - 9.74555786e-16 * T4 + 8.54512953e+04 * invT) * - 0.0832570144034635; + result += y[11] * + (+1.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + + 3.74291029e-11 * T3 - 4.87277893e-15 * T4) * + 0.0832570144034635; // species 12: CH - result += - y[12] * - (+2.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - - 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * - 0.0768108149627468; + result += y[12] * + (+1.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - + 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * + 0.0768108149627468; // species 13: T-CH2 - result += - y[13] * - (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + - 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * - 0.0712910814857061; + result += y[13] * + (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * + 0.0712910814857061; // species 14: CH3 - result += - y[14] * - (+2.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + - 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + 1.65095130e+04 * invT) * - 0.0665114732291320; + result += y[14] * + (+1.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + + 3.07297900e-10 * T3 - 1.79174160e-14 * T4) * + 0.0665114732291320; // species 15: CH2O - result += - y[15] * - (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + - 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * - 0.0333044694598015; + result += y[15] * + (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * + 0.0333044694598015; // species 16: HCCO - result += - y[16] * - (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + - 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * - 0.0243730044602598; + result += y[16] * + (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * + 0.0243730044602598; // species 17: C2H - result += - y[17] * - (+3.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + - 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * - 0.0399520575309628; + result += y[17] * + (+2.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + + 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * + 0.0399520575309628; // species 18: CH2CO - result += - y[18] * - (+4.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + - 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.55105311e+03 * invT) * - 0.0237885672145967; + result += y[18] * + (+3.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + + 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * + 0.0237885672145967; // species 19: C2H2 - result += - y[19] * - (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + - 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * - 0.0384054074813734; + result += y[19] * + (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * + 0.0384054074813734; // species 20: S-CH2 - result += - y[20] * - (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + - 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * - 0.0712910814857061; + result += y[20] * + (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * + 0.0712910814857061; // species 22: CH3OH - result += - y[22] * - (+1.78970791e+00 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + - 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * - 0.0312090381374446; + result += y[22] * + (+7.89707910e-01 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + + 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * + 0.0312090381374446; // species 23: CH2OH - result += - y[23] * - (+3.69266569e+00 + 4.32288399e-03 * T - 1.25033707e-06 * T2 + - 1.96808659e-10 * T3 - 1.29710840e-14 * T4 - 3.24250627e+03 * invT) * - 0.0322227234645872; + result += y[23] * + (+2.69266569e+00 + 8.64576797e-03 * T - 3.75101120e-06 * T2 + + 7.87234636e-10 * T3 - 6.48554201e-14 * T4) * + 0.0322227234645872; // species 24: CH3O - result += - y[24] * - (+3.77079900e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + - 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832520e+02 * invT) * - 0.0322227234645872; + result += y[24] * + (+2.77079900e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * + 0.0322227234645872; // species 25: CH4 - result += - y[25] * - (+1.65326226e+00 + 5.01315495e-03 * T - 1.10553746e-06 * T2 + - 1.34120785e-10 * T3 - 6.29393516e-15 * T4 - 1.00095936e+04 * invT) * - 0.0623324814560868; + result += y[25] * + (+6.53262260e-01 + 1.00263099e-02 * T - 3.31661238e-06 * T2 + + 5.36483138e-10 * T3 - 3.14696758e-14 * T4) * + 0.0623324814560868; // species 26: CH3O2 - result += - y[26] * - (+5.92505819e+00 + 4.50097271e-03 * T - 1.08084770e-06 * T2 + - 1.31090679e-10 * T3 - 6.28526006e-15 * T4 - 1.53258958e+03 * invT) * - 0.0212616673399528; + result += y[26] * + (+4.92505819e+00 + 9.00194542e-03 * T - 3.24254309e-06 * T2 + + 5.24362718e-10 * T3 - 3.14263003e-14 * T4) * + 0.0212616673399528; // species 27: C2H3 - result += - y[27] * - (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + - 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * - 0.0369740442209569; + result += y[27] * + (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * + 0.0369740442209569; // species 28: C2H4 - result += - y[28] * - (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + - 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * - 0.0356455407428531; + result += y[28] * + (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * + 0.0356455407428531; // species 29: C2H5 - result += - y[29] * - (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + - 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * - 0.0344091941366733; + result += y[29] * + (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * + 0.0344091941366733; // species 30: HCCOH - result += - y[30] * - (+5.92382910e+00 + 3.39618000e-03 * T - 8.55285467e-07 * T2 + - 1.12469603e-10 * T3 - 5.98802020e-15 * T4 + 7.26462600e+03 * invT) * - 0.0237885672145967; + result += y[30] * + (+4.92382910e+00 + 6.79236000e-03 * T - 2.56585640e-06 * T2 + + 4.49878410e-10 * T3 - 2.99401010e-14 * T4) * + 0.0237885672145967; // species 31: CH2CHO - result += - y[31] * - (+2.42606357e+00 + 8.62000105e-03 * T - 3.25710706e-06 * T2 + - 6.66389180e-10 * T3 - 5.64240156e-14 * T4 + 8.33106990e+02 * invT) * - 0.0232315019165989; + result += y[31] * + (+1.42606357e+00 + 1.72400021e-02 * T - 9.77132119e-06 * T2 + + 2.66555672e-09 * T3 - 2.82120078e-13 * T4) * + 0.0232315019165989; // species 32: CH3CHO - result += - y[32] * - (+2.68543112e+00 + 8.84011865e-03 * T - 2.88467580e-06 * T2 + - 5.09201472e-10 * T3 - 3.75261870e-14 * T4 - 2.21653701e+04 * invT) * - 0.0226999296302181; + result += y[32] * + (+1.68543112e+00 + 1.76802373e-02 * T - 8.65402739e-06 * T2 + + 2.03680589e-09 * T3 - 1.87630935e-13 * T4) * + 0.0226999296302181; // species 33: H2C2 - result += - y[33] * - (+4.27803400e+00 + 2.37814020e-03 * T - 5.43366967e-07 * T2 + - 6.36570150e-11 * T3 - 2.97727580e-15 * T4 + 4.83166880e+04 * invT) * - 0.0384054074813734; + result += y[33] * + (+3.27803400e+00 + 4.75628040e-03 * T - 1.63010090e-06 * T2 + + 2.54628060e-10 * T3 - 1.48863790e-14 * T4) * + 0.0384054074813734; // species 34: C2H5O - result += - y[34] * - (+2.46262349e+00 + 1.04751979e-02 * T - 3.13097250e-06 * T2 + - 3.91101567e-10 * T3 + 0.00000000e+00 * T4 - 3.83932658e+03 * invT) * - 0.0221921395441735; + result += y[34] * + (+1.46262349e+00 + 2.09503959e-02 * T - 9.39291750e-06 * T2 + + 1.56440627e-09 * T3 + 0.00000000e+00 * T4) * + 0.0221921395441735; // species 35: N-C3H7 - result += - y[35] * - (+7.70404050e+00 + 8.02077000e-03 * T - 1.76053223e-06 * T2 + - 1.90636007e-10 * T3 - 7.87069240e-15 * T4 + 8.29795310e+03 * invT) * - 0.0232077792476038; + result += y[35] * + (+6.70404050e+00 + 1.60415400e-02 * T - 5.28159670e-06 * T2 + + 7.62544030e-10 * T3 - 3.93534620e-14 * T4) * + 0.0232077792476038; // species 36: C2H6 - result += - y[36] * - (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + - 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * - 0.0332557366145660; + result += y[36] * + (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * + 0.0332557366145660; // species 37: C3H8 - result += - y[37] * - (+7.53413680e+00 + 9.43611950e-03 * T - 2.09061637e-06 * T2 + - 2.28689123e-10 * T3 - 9.56761380e-15 * T4 - 1.64675160e+04 * invT) * - 0.0226772796335352; + result += y[37] * + (+6.53413680e+00 + 1.88722390e-02 * T - 6.27184910e-06 * T2 + + 9.14756490e-10 * T3 - 4.78380690e-14 * T4) * + 0.0226772796335352; // species 38: C3H6 - result += - y[38] * - (+4.71697982e-01 + 1.44756535e-02 * T - 5.22006063e-06 * T2 + - 1.02860800e-09 * T3 - 8.46150282e-14 * T4 + 1.12603387e+03 * invT) * - 0.0237636938285687; + result += y[38] * + (-5.28302018e-01 + 2.89513070e-02 * T - 1.56601819e-05 * T2 + + 4.11443199e-09 * T3 - 4.23075141e-13 * T4) * + 0.0237636938285687; // species 39: C3H3 - result += - y[39] * - (+6.14915291e+00 + 4.67031583e-03 * T - 1.25018451e-06 * T2 + - 1.72539079e-10 * T3 - 9.21649988e-15 * T4 + 3.83854848e+04 * invT) * - 0.0256036049875823; + result += y[39] * + (+5.14915291e+00 + 9.34063166e-03 * T - 3.75055354e-06 * T2 + + 6.90156316e-10 * T3 - 4.60824994e-14 * T4) * + 0.0256036049875823; // species 40: P-C3H4 - result += - y[40] * - (+2.81460543e+00 + 9.27622480e-03 * T - 3.18342256e-06 * T2 + - 5.99878425e-10 * T3 - 4.74970514e-14 * T4 + 2.07010771e+04 * invT) * - 0.0249594409085237; + result += y[40] * + (+1.81460543e+00 + 1.85524496e-02 * T - 9.55026768e-06 * T2 + + 2.39951370e-09 * T3 - 2.37485257e-13 * T4) * + 0.0249594409085237; // species 41: A-C3H4 - result += - y[41] * - (+2.56128757e+00 + 9.75400640e-03 * T - 3.46871220e-06 * T2 + - 6.75412933e-10 * T3 - 5.50148658e-14 * T4 + 2.13894289e+04 * invT) * - 0.0249594409085237; + result += y[41] * + (+1.56128757e+00 + 1.95080128e-02 * T - 1.04061366e-05 * T2 + + 2.70165173e-09 * T3 - 2.75074329e-13 * T4) * + 0.0249594409085237; // species 42: S-C3H5 - result += - y[42] * - (+2.02509360e+00 + 1.17756625e-02 * T - 4.27515187e-06 * T2 + - 8.48948055e-10 * T3 - 7.03589448e-14 * T4 + 3.11812042e+04 * invT) * - 0.0243468945535997; + result += y[42] * + (+1.02509360e+00 + 2.35513249e-02 * T - 1.28254556e-05 * T2 + + 3.39579222e-09 * T3 - 3.51794724e-13 * T4) * + 0.0243468945535997; // species 43: N-C4H3 - result += - y[43] * - (+7.25330164e+00 + 5.97904230e-03 * T - 1.75571892e-06 * T2 + - 2.74954688e-10 * T3 - 1.76803350e-14 * T4 + 6.28977574e+04 * invT) * - 0.0195817341583771; + result += y[43] * + (+6.25330164e+00 + 1.19580846e-02 * T - 5.26715675e-06 * T2 + + 1.09981875e-09 * T3 - 8.84016751e-14 * T4) * + 0.0195817341583771; // species 44: C2H3CHO - result += - y[44] * - (+5.56154592e+00 + 8.96479185e-03 * T - 2.67821586e-06 * T2 + - 3.30738438e-10 * T3 + 0.00000000e+00 * T4 - 1.29035886e+04 * invT) * - 0.0178367579908676; + result += y[44] * + (+4.56154592e+00 + 1.79295837e-02 * T - 8.03464758e-06 * T2 + + 1.32295375e-09 * T3 + 0.00000000e+00 * T4) * + 0.0178367579908676; // species 45: A-C3H5 - result += - y[45] * - (+2.28794927e+00 + 1.18200788e-02 * T - 4.26304833e-06 * T2 + - 8.42096350e-10 * T3 - 6.94898898e-14 * T4 + 1.83033514e+04 * invT) * - 0.0243468945535997; + result += y[45] * + (+1.28794927e+00 + 2.36401575e-02 * T - 1.27891450e-05 * T2 + + 3.36838540e-09 * T3 - 3.47449449e-13 * T4) * + 0.0243468945535997; // species 46: C2O - result += - y[46] * - (+5.42468378e+00 + 9.26969725e-04 * T - 1.72644319e-07 * T2 + - 1.69411557e-11 * T3 - 7.06630474e-16 * T4 + 3.31537194e+04 * invT) * - 0.0249868818870093; + result += y[46] * + (+4.42468378e+00 + 1.85393945e-03 * T - 5.17932956e-07 * T2 + + 6.77646230e-11 * T3 - 3.53315237e-15 * T4) * + 0.0249868818870093; // species 47: C4H4 - result += - y[47] * - (+4.97237210e+00 + 9.65699520e-03 * T - 3.27065503e-06 * T2 + - 6.07512635e-10 * T3 - 4.74199476e-14 * T4 + 3.30561454e+04 * invT) * - 0.0192027037406867; + result += y[47] * + (+3.97237210e+00 + 1.93139904e-02 * T - 9.81196508e-06 * T2 + + 2.43005054e-09 * T3 - 2.37099738e-13 * T4) * + 0.0192027037406867; // species 48: C3H2 - result += - y[48] * - (+7.67920588e+00 + 1.92780413e-03 * T - 2.74476656e-07 * T2 - - 1.54527148e-11 * T3 + 5.86228404e-15 * T4 + 6.29136323e+04 * invT) * - 0.0262818996557071; + result += y[48] * + (+6.67920588e+00 + 3.85560826e-03 * T - 8.23429967e-07 * T2 - + 6.18108592e-11 * T3 + 2.93114202e-14 * T4) * + 0.0262818996557071; // species 49: C3H2O - result += - y[49] * - (+5.51551710e+00 + 6.01482820e-03 * T - 2.03019663e-06 * T2 + - 3.72165652e-10 * T3 - 2.85176948e-14 * T4 + 1.29567538e+04 * invT) * - 0.0185020722320900; + result += y[49] * + (+4.51551710e+00 + 1.20296564e-02 * T - 6.09058988e-06 * T2 + + 1.48866261e-09 * T3 - 1.42588474e-13 * T4) * + 0.0185020722320900; // species 50: C4H2 - result += - y[50] * - (+9.75839793e+00 + 1.89436611e-03 * T + 1.02047338e-07 * T2 - - 1.58413756e-10 * T3 + 2.25860064e-14 * T4 + 5.22698696e+04 * invT) * - 0.0199760287654814; + result += y[50] * + (+8.75839793e+00 + 3.78873223e-03 * T + 3.06142015e-07 * T2 - + 6.33655024e-10 * T3 + 1.12930032e-13 * T4) * + 0.0199760287654814; // species 51: I-C4H3 - result += - y[51] * - (+7.29283596e+00 + 6.08324745e-03 * T - 1.83641769e-06 * T2 + - 2.98228375e-10 * T3 - 2.00986184e-14 * T4 + 5.71961011e+04 * invT) * - 0.0195817341583771; + result += y[51] * + (+6.29283596e+00 + 1.21664949e-02 * T - 5.50925306e-06 * T2 + + 1.19291350e-09 * T3 - 1.00493092e-13 * T4) * + 0.0195817341583771; // species 52: T-C3H5 - result += - y[52] * - (+3.15893724e+00 + 1.02324668e-02 * T - 3.36492707e-06 * T2 + - 6.02893455e-10 * T3 - 4.53070324e-14 * T4 + 2.87351148e+04 * invT) * - 0.0243468945535997; + result += y[52] * + (+2.15893724e+00 + 2.04649335e-02 * T - 1.00947812e-05 * T2 + + 2.41157382e-09 * T3 - 2.26535162e-13 * T4) * + 0.0243468945535997; // species 53: C3H5O - result += - y[53] * - (+3.39074577e+00 + 1.20650810e-02 * T - 3.78836313e-06 * T2 + - 4.94752345e-10 * T3 + 0.00000000e+00 * T4 + 9.00757452e+03 * invT) * - 0.0175217269414073; + result += y[53] * + (+2.39074577e+00 + 2.41301620e-02 * T - 1.13650894e-05 * T2 + + 1.97900938e-09 * T3 + 0.00000000e+00 * T4) * + 0.0175217269414073; // species 54: C4H - result += - y[54] * - (+7.44964925e+00 + 2.61586587e-03 * T - 6.54467943e-07 * T2 + - 7.51669528e-11 * T3 - 2.32243092e-15 * T4 + 9.30052443e+04 * invT) * - 0.0203865285819131; + result += y[54] * + (+6.44964925e+00 + 5.23173174e-03 * T - 1.96340383e-06 * T2 + + 3.00667811e-10 * T3 - 1.16121546e-14 * T4) * + 0.0203865285819131; // species 55: C8H2 - result += - y[55] * - (+1.63586996e+01 + 5.42962975e-03 * T - 1.30551599e-06 * T2 + - 1.58526758e-10 * T3 - 7.60826312e-15 * T4 + 1.02366984e+05 * invT) * - 0.0101932642909565; + result += y[55] * + (+1.53586996e+01 + 1.08592595e-02 * T - 3.91654796e-06 * T2 + + 6.34107033e-10 * T3 - 3.80413156e-14 * T4) * + 0.0101932642909565; // species 56: C6H2 - result += - y[56] * - (+1.25328010e+01 + 4.38831605e-03 * T - 1.04432053e-06 * T2 + - 1.25929550e-10 * T3 - 6.01438420e-15 * T4 + 7.97843380e+04 * invT) * - 0.0134985556545450; + result += y[56] * + (+1.15328010e+01 + 8.77663210e-03 * T - 3.13296160e-06 * T2 + + 5.03718200e-10 * T3 - 3.00719210e-14 * T4) * + 0.0134985556545450; // species 57: C4H6 - result += - y[57] * - (-8.99531092e+00 + 3.00857534e-02 * T - 1.40019253e-05 * T2 + - 3.33325140e-09 * T3 - 3.14847380e-13 * T4 + 1.49296107e+04 * invT) * - 0.0184870221104784; + result += y[57] * + (-9.99531092e+00 + 6.01715069e-02 * T - 4.20057758e-05 * T2 + + 1.33330056e-08 * T3 - 1.57423690e-12 * T4) * + 0.0184870221104784; // species 58: N-C4H5 - result += - y[58] * - (+4.87674639e+00 + 1.13767150e-02 * T - 3.92382327e-06 * T2 + - 7.38128637e-10 * T3 - 5.82913132e-14 * T4 + 4.11081097e+04 * invT) * - 0.0188380679677492; + result += y[58] * + (+3.87674639e+00 + 2.27534299e-02 * T - 1.17714698e-05 * T2 + + 2.95251455e-09 * T3 - 2.91456566e-13 * T4) * + 0.0188380679677492; // species 59: I-C4H5 - result += - y[59] * - (+4.34643669e+00 + 1.22880720e-02 * T - 4.36512283e-06 * T2 + - 8.47120312e-10 * T3 - 6.87039266e-14 * T4 + 3.58709780e+04 * invT) * - 0.0188380679677492; + result += y[59] * + (+3.34643669e+00 + 2.45761440e-02 * T - 1.30953685e-05 * T2 + + 3.38848125e-09 * T3 - 3.43519633e-13 * T4) * + 0.0188380679677492; // species 60: A1 - result += - y[60] * - (-2.06240612e-01 + 2.32061220e-02 * T - 9.25511787e-06 * T2 + - 1.97227634e-09 * T3 - 1.72073052e-13 * T4 + 8.09883905e+03 * invT) * - 0.0128018024937911; + result += y[60] * + (-1.20624061e+00 + 4.64122440e-02 * T - 2.77653536e-05 * T2 + + 7.88910537e-09 * T3 - 8.60365259e-13 * T4) * + 0.0128018024937911; // species 61: N-C7H16 - result += - y[61] * - (+5.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + - 1.23431681e-09 * T3 + 0.00000000e+00 * T4 - 2.72533890e+04 * invT) * - 0.0099795419390250; + result += y[61] * + (+4.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + + 4.93726726e-09 * T3 + 0.00000000e+00 * T4) * + 0.0099795419390250; // species 62: C5H11 - result += - y[62] * - (+4.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + - 7.60311908e-10 * T3 + 0.00000000e+00 * T4 + 3.43475468e+03 * invT) * - 0.0140561966743039; + result += y[62] * + (+3.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + + 3.04124763e-09 * T3 + 0.00000000e+00 * T4) * + 0.0140561966743039; // species 63: P-C4H9 - result += - y[63] * - (+3.81812330e+00 + 1.70395244e-02 * T - 4.97118110e-06 * T2 + - 6.08013118e-10 * T3 + 0.00000000e+00 * T4 + 6.65901304e+03 * invT) * - 0.0175082288675678; + result += y[63] * + (+2.81812330e+00 + 3.40790489e-02 * T - 1.49135433e-05 * T2 + + 2.43205247e-09 * T3 + 0.00000000e+00 * T4) * + 0.0175082288675678; // species 64: C7H15 - result += - y[64] * - (+3.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + - 1.29354536e-09 * T3 + 0.00000000e+00 * T4 - 3.37018357e+03 * invT) * - 0.0100809500287307; + result += y[64] * + (+2.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + + 5.17418142e-09 * T3 + 0.00000000e+00 * T4) * + 0.0100809500287307; // species 65: P-C4H8 - result += - y[65] * - (+3.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + - 5.99360043e-10 * T3 + 0.00000000e+00 * T4 - 2.52177534e+03 * invT) * - 0.0178227703714265; + result += y[65] * + (+2.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + + 2.39744017e-09 * T3 + 0.00000000e+00 * T4) * + 0.0178227703714265; // species 66: C5H10 - result += - y[66] * - (+3.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + - 7.65388102e-10 * T3 + 0.00000000e+00 * T4 - 5.70112071e+03 * invT) * - 0.0142582162971412; + result += y[66] * + (+2.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + + 3.06155241e-09 * T3 + 0.00000000e+00 * T4) * + 0.0142582162971412; // species 67: C7H14 - result += - y[67] * - (+5.45858240e+00 + 2.93078813e-02 * T - 8.76964720e-06 * T2 + - 1.09504683e-09 * T3 + 0.00000000e+00 * T4 - 1.33463299e+04 * invT) * - 0.0101844402122437; + result += y[67] * + (+4.45858240e+00 + 5.86157625e-02 * T - 2.63089416e-05 * T2 + + 4.38018732e-09 * T3 + 0.00000000e+00 * T4) * + 0.0101844402122437; // species 68: C7H15O - result += - y[68] * - (+7.08994686e+00 + 3.16234273e-02 * T - 9.48738963e-06 * T2 + - 1.18579623e-09 * T3 + 0.00000000e+00 * T4 - 1.96708300e+04 * invT) * - 0.0086808569742005; + result += y[68] * + (+6.08994686e+00 + 6.32468545e-02 * T - 2.84621689e-05 * T2 + + 4.74318493e-09 * T3 + 0.00000000e+00 * T4) * + 0.0086808569742005; // species 69: C3H7CHO - result += - y[69] * - (+3.99143562e+00 + 1.76801297e-02 * T - 5.37657257e-06 * T2 + - 6.80257197e-10 * T3 + 0.00000000e+00 * T4 - 2.76351912e+04 * invT) * - 0.0138682790852483; + result += y[69] * + (+2.99143562e+00 + 3.53602593e-02 * T - 1.61297177e-05 * T2 + + 2.72102879e-09 * T3 + 0.00000000e+00 * T4) * + 0.0138682790852483; // species 70: C4H7 - result += - y[70] * - (+8.49073768e+00 + 9.55284870e-03 * T - 2.24790221e-06 * T2 + - 2.68358167e-10 * T3 - 1.27250367e-14 * T4 + 2.04659294e+04 * invT) * - 0.0181488203266788; + result += y[70] * + (+7.49073768e+00 + 1.91056974e-02 * T - 6.74370664e-06 * T2 + + 1.07343267e-09 * T3 - 6.36251837e-14 * T4) * + 0.0181488203266788; // species 71: C7H13 - result += - y[71] * - (+5.78335940e+00 + 2.80473858e-02 * T - 8.49517907e-06 * T2 + - 1.07237834e-09 * T3 + 0.00000000e+00 * T4 + 4.88852256e+03 * invT) * - 0.0102900772784804; + result += y[71] * + (+4.78335940e+00 + 5.60947716e-02 * T - 2.54855372e-05 * T2 + + 4.28951338e-09 * T3 + 0.00000000e+00 * T4) * + 0.0102900772784804; // species 72: C5H9 - result += - y[72] * - (+3.78447384e+00 + 1.96499757e-02 * T - 5.93368333e-06 * T2 + - 7.46485712e-10 * T3 + 0.00000000e+00 * T4 + 1.12889042e+04 * invT) * - 0.0144661275623128; + result += y[72] * + (+2.78447384e+00 + 3.92999515e-02 * T - 1.78010500e-05 * T2 + + 2.98594285e-09 * T3 + 0.00000000e+00 * T4) * + 0.0144661275623128; // species 73: C4H7O - result += - y[73] * - (+6.21920403e+00 + 1.55186555e-02 * T - 4.91383277e-06 * T2 + - 6.44514742e-10 * T3 + 0.00000000e+00 * T4 + 2.91790666e+03 * invT) * - 0.0140648954275025; + result += y[73] * + (+5.21920403e+00 + 3.10373110e-02 * T - 1.47414983e-05 * T2 + + 2.57805897e-09 * T3 + 0.00000000e+00 * T4) * + 0.0140648954275025; // species 74: N-C3H7O - result += - y[74] * - (+3.42509077e+00 + 1.46569606e-02 * T - 4.38194527e-06 * T2 + - 5.47000915e-10 * T3 + 0.00000000e+00 * T4 - 7.01563135e+03 * invT) * - 0.0169239101001895; + result += y[74] * + (+2.42509077e+00 + 2.93139212e-02 * T - 1.31458358e-05 * T2 + + 2.18800366e-09 * T3 + 0.00000000e+00 * T4) * + 0.0169239101001895; // species 75: I-C8H18 - result += - y[75] * - (+8.11399812e+00 + 3.59469073e-02 * T - 1.08572515e-05 * T2 + - 1.36609200e-09 * T3 + 0.00000000e+00 * T4 - 3.29583815e+04 * invT) * - 0.0087541144337839; + result += y[75] * + (+7.11399812e+00 + 7.18938145e-02 * T - 3.25717545e-05 * T2 + + 5.46436799e-09 * T3 + 0.00000000e+00 * T4) * + 0.0087541144337839; // species 76: Y-C7H15 - result += - y[76] * - (+2.64218915e+00 + 3.30616507e-02 * T - 1.00564725e-05 * T2 + - 1.26896539e-09 * T3 + 0.00000000e+00 * T4 - 6.15969086e+03 * invT) * - 0.0100809500287307; + result += y[76] * + (+1.64218915e+00 + 6.61233015e-02 * T - 3.01694174e-05 * T2 + + 5.07586154e-09 * T3 + 0.00000000e+00 * T4) * + 0.0100809500287307; // species 77: I-C4H8 - result += - y[77] * - (+2.86958571e+00 + 1.64824603e-02 * T - 4.88104033e-06 * T2 + - 6.04074228e-10 * T3 + 0.00000000e+00 * T4 - 4.22675236e+03 * invT) * - 0.0178227703714265; + result += y[77] * + (+1.86958571e+00 + 3.29649207e-02 * T - 1.46431210e-05 * T2 + + 2.41629691e-09 * T3 + 0.00000000e+00 * T4) * + 0.0178227703714265; // species 78: I-C3H7 - result += - y[78] * - (+8.06336900e+00 + 7.87244000e-03 * T - 1.72746400e-06 * T2 + - 1.86931125e-10 * T3 - 7.70884400e-15 * T4 + 5.31387100e+03 * invT) * - 0.0232077792476038; + result += y[78] * + (+7.06336900e+00 + 1.57448800e-02 * T - 5.18239200e-06 * T2 + + 7.47724500e-10 * T3 - 3.85442200e-14 * T4) * + 0.0232077792476038; // species 79: T-C4H9 - result += - y[79] * - (-1.58631603e+00 + 2.11173753e-02 * T - 6.44271080e-06 * T2 + - 8.14133765e-10 * T3 + 0.00000000e+00 * T4 + 4.56608047e+03 * invT) * - 0.0175082288675678; + result += y[79] * + (-2.58631603e+00 + 4.22347506e-02 * T - 1.93281324e-05 * T2 + + 3.25653506e-09 * T3 + 0.00000000e+00 * T4) * + 0.0175082288675678; // species 80: C-C8H17 - result += - y[80] * - (+5.37958758e+00 + 3.63998835e-02 * T - 1.11696659e-05 * T2 + - 1.42412168e-09 * T3 + 0.00000000e+00 * T4 - 1.02203872e+04 * invT) * - 0.0088320497421041; + result += y[80] * + (+4.37958758e+00 + 7.27997671e-02 * T - 3.35089976e-05 * T2 + + 5.69648672e-09 * T3 + 0.00000000e+00 * T4) * + 0.0088320497421041; // species 81: Y-C7H14 - result += - y[81] * - (+5.51949920e+00 + 2.91994107e-02 * T - 8.66953547e-06 * T2 + - 1.07295509e-09 * T3 + 0.00000000e+00 * T4 - 1.61420030e+04 * invT) * - 0.0101844402122437; + result += y[81] * + (+4.51949920e+00 + 5.83988213e-02 * T - 2.60086064e-05 * T2 + + 4.29182035e-09 * T3 + 0.00000000e+00 * T4) * + 0.0101844402122437; // species 82: D-C8H17O - result += - y[82] * - (+1.04791401e+01 + 3.45965196e-02 * T - 1.04618950e-05 * T2 + - 1.31870540e-09 * T3 + 0.00000000e+00 * T4 - 2.54260262e+04 * invT) * - 0.0077385604729808; + result += y[82] * + (+9.47914010e+00 + 6.91930393e-02 * T - 3.13856849e-05 * T2 + + 5.27482162e-09 * T3 + 0.00000000e+00 * T4) * + 0.0077385604729808; // species 83: CH3COCH3 - result += - y[83] * - (+7.29796974e+00 + 8.78284565e-03 * T - 2.10559355e-06 * T2 + - 2.55063883e-10 * T3 - 1.22180718e-14 * T4 - 2.95368927e+04 * invT) * - 0.0172176308539945; + result += y[83] * + (+6.29796974e+00 + 1.75656913e-02 * T - 6.31678065e-06 * T2 + + 1.02025553e-09 * T3 - 6.10903592e-14 * T4) * + 0.0172176308539945; // species 84: I-C4H7 - result += - y[84] * - (+4.86718299e+00 + 1.37705580e-02 * T - 3.99386733e-06 * T2 + - 4.84570495e-10 * T3 + 0.00000000e+00 * T4 + 1.34120718e+04 * invT) * - 0.0181488203266788; + result += y[84] * + (+3.86718299e+00 + 2.75411161e-02 * T - 1.19816020e-05 * T2 + + 1.93828198e-09 * T3 + 0.00000000e+00 * T4) * + 0.0181488203266788; // species 85: X-C7H13 - result += - y[85] * - (+4.05917970e+00 + 2.92133917e-02 * T - 8.83685540e-06 * T2 + - 1.11062484e-09 * T3 + 0.00000000e+00 * T4 + 1.47082184e+02 * invT) * - 0.0102900772784804; + result += y[85] * + (+3.05917970e+00 + 5.84267834e-02 * T - 2.65105662e-05 * T2 + + 4.44249937e-09 * T3 + 0.00000000e+00 * T4) * + 0.0102900772784804; // species 86: I-C3H5CHO - result += - y[86] * - (+7.19597854e+00 + 1.24978145e-02 * T - 3.68171107e-06 * T2 + - 4.52301075e-10 * T3 + 0.00000000e+00 * T4 - 1.72891601e+04 * invT) * - 0.0142671669686550; + result += y[86] * + (+6.19597854e+00 + 2.49956291e-02 * T - 1.10451332e-05 * T2 + + 1.80920430e-09 * T3 + 0.00000000e+00 * T4) * + 0.0142671669686550; // species 87: T-C4H9O - result += - y[87] * - (+6.29676884e+00 + 1.74474283e-02 * T - 5.10250397e-06 * T2 + - 6.23539407e-10 * T3 + 0.00000000e+00 * T4 - 1.53396915e+04 * invT) * - 0.0136770840456815; + result += y[87] * + (+5.29676884e+00 + 3.48948567e-02 * T - 1.53075119e-05 * T2 + + 2.49415763e-09 * T3 + 0.00000000e+00 * T4) * + 0.0136770840456815; // species 88: I-C4H7O - result += - y[88] * - (+4.69209202e+00 + 1.59142293e-02 * T - 4.88631303e-06 * T2 + - 6.25543413e-10 * T3 + 0.00000000e+00 * T4 + 4.11802116e+03 * invT) * - 0.0140648954275025; + result += y[88] * + (+3.69209202e+00 + 3.18284586e-02 * T - 1.46589391e-05 * T2 + + 2.50217365e-09 * T3 + 0.00000000e+00 * T4) * + 0.0140648954275025; // species 89: C5H4CH2 - result += - y[89] * - (+2.78194214e+00 + 2.03161008e-02 * T - 7.83431090e-06 * T2 + - 1.62764004e-09 * T3 - 1.39361817e-13 * T4 + 2.43155607e+04 * invT) * - 0.0128018024937911; + result += y[89] * + (+1.78194214e+00 + 4.06322016e-02 * T - 2.35029327e-05 * T2 + + 6.51056017e-09 * T3 - 6.96809087e-13 * T4) * + 0.0128018024937911; // species 90: A1- - result += - y[90] * - (+1.38016336e+00 + 2.02016004e-02 * T - 8.07502950e-06 * T2 + - 1.72180830e-09 * T3 - 1.50192160e-13 * T4 + 3.86973520e+04 * invT) * - 0.0129691593390916; + result += y[90] * + (+3.80163360e-01 + 4.04032009e-02 * T - 2.42250885e-05 * T2 + + 6.88723321e-09 * T3 - 7.50960802e-13 * T4) * + 0.0129691593390916; // species 91: A1C2H2 - result += - y[91] * - (+5.98044803e+00 + 2.34715873e-02 * T - 8.91261580e-06 * T2 + - 1.82444488e-09 * T3 - 1.54218606e-13 * T4 + 4.32864172e+04 * invT) * - 0.0096951834328706; + result += y[91] * + (+4.98044803e+00 + 4.69431747e-02 * T - 2.67378474e-05 * T2 + + 7.29777950e-09 * T3 - 7.71093028e-13 * T4) * + 0.0096951834328706; // species 92: A1C2H3 - result += - y[92] * - (+5.40554217e-01 + 3.08651181e-02 * T - 1.24649102e-05 * T2 + - 2.67616467e-09 * T3 - 2.34609968e-13 * T4 + 1.50413170e+04 * invT) * - 0.0096013518703433; + result += y[92] * + (-4.59445783e-01 + 6.17302362e-02 * T - 3.73947305e-05 * T2 + + 1.07046587e-08 * T3 - 1.17304984e-12 * T4) * + 0.0096013518703433; // species 93: A1C2H - result += - y[93] * - (+5.81520488e+00 + 2.20436466e-02 * T - 8.40179527e-06 * T2 + - 1.72568807e-09 * T3 - 1.46275782e-13 * T4 + 3.30271906e+04 * invT) * - 0.0097908670791885; + result += y[93] * + (+4.81520488e+00 + 4.40872933e-02 * T - 2.52053858e-05 * T2 + + 6.90275228e-09 * T3 - 7.31378908e-13 * T4) * + 0.0097908670791885; // species 94: A1C2H* - result += - y[94] * - (+7.23812069e+00 + 1.91906054e-02 * T - 7.29502437e-06 * T2 + - 1.49290312e-09 * T3 - 1.26070293e-13 * T4 + 6.49528135e+04 * invT) * - 0.0098884581915988; + result += y[94] * + (+6.23812069e+00 + 3.83812109e-02 * T - 2.18850731e-05 * T2 + + 5.97161247e-09 * T3 - 6.30351467e-13 * T4) * + 0.0098884581915988; // species 95: A1C2H3* - result += - y[95] * - (+3.90114779e+00 + 2.57947010e-02 * T - 1.01693507e-05 * T2 + - 2.13977724e-09 * T3 - 1.84609351e-13 * T4 + 4.59935428e+04 * invT) * - 0.0096951834328706; + result += y[95] * + (+2.90114779e+00 + 5.15894020e-02 * T - 3.05080522e-05 * T2 + + 8.55910896e-09 * T3 - 9.23046757e-13 * T4) * + 0.0096951834328706; // species 96: A2- - result += - y[96] * - (+3.22892303e+00 + 3.15632243e-02 * T - 1.26860794e-05 * T2 + - 2.71135172e-09 * T3 - 2.36685024e-13 * T4 + 4.78400840e+04 * invT) * - 0.0078637371624491; + result += y[96] * + (+2.22892303e+00 + 6.31264486e-02 * T - 3.80582381e-05 * T2 + + 1.08454069e-08 * T3 - 1.18342512e-12 * T4) * + 0.0078637371624491; // species 97: A2 - result += - y[97] * - (+1.76826275e+00 + 3.44571753e-02 * T - 1.38107392e-05 * T2 + - 2.94785772e-09 * T3 - 2.57194122e-13 * T4 + 1.45412795e+04 * invT) * - 0.0078018942999360; + result += y[97] * + (+7.68262750e-01 + 6.89143506e-02 * T - 4.14322176e-05 * T2 + + 1.17914309e-08 * T3 - 1.28597061e-12 * T4) * + 0.0078018942999360; // species 98: A2* - result += - y[98] * - (+3.29950506e+00 + 3.15066683e-02 * T - 1.26586694e-05 * T2 + - 2.70451890e-09 * T3 - 2.36015394e-13 * T4 + 4.76658373e+04 * invT) * - 0.0078637371624491; + result += y[98] * + (+2.29950506e+00 + 6.30133365e-02 * T - 3.79760083e-05 * T2 + + 1.08180756e-08 * T3 - 1.18007697e-12 * T4) * + 0.0078637371624491; // species 99: A2C2H2A - result += - y[99] * - (+8.53385239e+00 + 3.43771399e-02 * T - 1.33916700e-05 * T2 + - 2.78702865e-09 * T3 - 2.38124486e-13 * T4 + 5.27583345e+04 * invT) * - 0.0065272447194590; + result += y[99] * + (+7.53385239e+00 + 6.87542797e-02 * T - 4.01750101e-05 * T2 + + 1.11481146e-08 * T3 - 1.19062243e-12 * T4) * + 0.0065272447194590; // species 100: A2C2H2B - result += - y[100] * - (+7.59341132e+00 + 3.51388460e-02 * T - 1.36912519e-05 * T2 + - 2.85023082e-09 * T3 - 2.43721726e-13 * T4 + 5.29378620e+04 * invT) * - 0.0065272447194590; + result += y[100] * + (+6.59341132e+00 + 7.02776920e-02 * T - 4.10737558e-05 * T2 + + 1.14009233e-08 * T3 - 1.21860863e-12 * T4) * + 0.0065272447194590; // species 101: A2C2HA - result += - y[101] * - (+7.55690939e+00 + 3.35536637e-02 * T - 1.30965256e-05 * T2 + - 2.73699948e-09 * T3 - 2.34921860e-13 * T4 + 3.91372224e+04 * invT) * - 0.0065704749139268; + result += y[101] * + (+6.55690939e+00 + 6.71073273e-02 * T - 3.92895768e-05 * T2 + + 1.09479979e-08 * T3 - 1.17460930e-12 * T4) * + 0.0065704749139268; // species 102: A2C2HB - result += - y[102] * - (+7.63899557e+00 + 3.34667928e-02 * T - 1.30500037e-05 * T2 + - 2.72499707e-09 * T3 - 2.33731998e-13 * T4 + 3.92947046e+04 * invT) * - 0.0065704749139268; + result += y[102] * + (+6.63899557e+00 + 6.69335855e-02 * T - 3.91500110e-05 * T2 + + 1.08999883e-08 * T3 - 1.16865999e-12 * T4) * + 0.0065704749139268; // species 103: A2C2HA* - result += - y[103] * - (+8.88459555e+00 + 3.07883585e-02 * T - 1.20329594e-05 * T2 + - 2.51481775e-09 * T3 - 2.15735058e-13 * T4 + 7.36259656e+04 * invT) * - 0.0066142815567373; + result += y[103] * + (+7.88459555e+00 + 6.15767170e-02 * T - 3.60988783e-05 * T2 + + 1.00592710e-08 * T3 - 1.07867529e-12 * T4) * + 0.0066142815567373; // species 104: A2C2HB* - result += - y[104] * - (+8.88789581e+00 + 3.07752080e-02 * T - 1.20249504e-05 * T2 + - 2.51275178e-09 * T3 - 2.15535646e-13 * T4 + 7.39803629e+04 * invT) * - 0.0066142815567373; + result += y[104] * + (+7.88789581e+00 + 6.15504161e-02 * T - 3.60748511e-05 * T2 + + 1.00510071e-08 * T3 - 1.07767823e-12 * T4) * + 0.0066142815567373; // species 105: A2R5 - result += - y[105] * - (+3.65432884e+00 + 3.76323618e-02 * T - 1.51621650e-05 * T2 + - 3.24488352e-09 * T3 - 2.83461654e-13 * T4 + 2.65223472e+04 * invT) * - 0.0065704749139268; + result += y[105] * + (+2.65432884e+00 + 7.52647236e-02 * T - 4.54864951e-05 * T2 + + 1.29795341e-08 * T3 - 1.41730827e-12 * T4) * + 0.0065704749139268; // species 106: A2R5- - result += - y[106] * - (+4.90108932e+00 + 3.49465809e-02 * T - 1.41408620e-05 * T2 + - 3.03365740e-09 * T3 - 2.65367420e-13 * T4 + 5.94391140e+04 * invT) * - 0.0066142815567373; + result += y[106] * + (+3.90108932e+00 + 6.98931618e-02 * T - 4.24225860e-05 * T2 + + 1.21346296e-08 * T3 - 1.32683710e-12 * T4) * + 0.0066142815567373; // species 107: A2R5C2H2 - result += - y[107] * - (+7.80126948e+00 + 4.07307673e-02 * T - 1.62550125e-05 * T2 + - 3.45333605e-09 * T3 - 3.00000482e-13 * T4 + 6.50870635e+04 * invT) * - 0.0056425129495672; + result += y[107] * + (+6.80126948e+00 + 8.14615345e-02 * T - 4.87650376e-05 * T2 + + 1.38133442e-08 * T3 - 1.50000241e-12 * T4) * + 0.0056425129495672; // species 108: A2R5C2H - result += - y[108] * - (+9.29417050e+00 + 3.68848112e-02 * T - 1.45277531e-05 * T2 + - 3.05383987e-09 * T3 - 2.63098636e-13 * T4 + 5.14110057e+04 * invT) * - 0.0056747891815819; + result += y[108] * + (+8.29417050e+00 + 7.37696223e-02 * T - 4.35832594e-05 * T2 + + 1.22153595e-08 * T3 - 1.31549318e-12 * T4) * + 0.0056747891815819; // species 109: A2R5C2H* - result += - y[109] * - (+1.06117453e+01 + 3.41337752e-02 * T - 1.34734130e-05 * T2 + - 2.83431000e-09 * T3 - 2.44192732e-13 * T4 + 8.51154522e+04 * invT) * - 0.0057074367901375; + result += y[109] * + (+9.61174530e+00 + 6.82675505e-02 * T - 4.04202391e-05 * T2 + + 1.13372400e-08 * T3 - 1.22096366e-12 * T4) * + 0.0057074367901375; // species 110: P2 - result += - y[110] * - (+5.73686527e+00 + 3.77329723e-02 * T - 1.46228290e-05 * T2 + - 3.04040273e-09 * T3 - 2.60024582e-13 * T4 + 1.66022411e+04 * invT) * - 0.0064845796695458; + result += y[110] * + (+4.73686527e+00 + 7.54659445e-02 * T - 4.38684869e-05 * T2 + + 1.21616109e-08 * T3 - 1.30012291e-12 * T4) * + 0.0064845796695458; // species 111: P2- - result += - y[111] * - (+3.97670430e+00 + 3.89716035e-02 * T - 1.58160723e-05 * T2 + - 3.40940205e-09 * T3 - 2.99715664e-13 * T4 + 5.02964162e+04 * invT) * - 0.0065272447194590; + result += y[111] * + (+2.97670430e+00 + 7.79432070e-02 * T - 4.74482168e-05 * T2 + + 1.36376082e-08 * T3 - 1.49857832e-12 * T4) * + 0.0065272447194590; // species 112: A3- - result += - y[112] * - (+4.71264594e+00 + 4.33615001e-02 * T - 1.75337211e-05 * T2 + - 3.76148872e-09 * T3 - 3.29127952e-13 * T4 + 5.37939644e+04 * invT) * - 0.0056425129495672; + result += y[112] * + (+3.71264594e+00 + 8.67230002e-02 * T - 5.26011632e-05 * T2 + + 1.50459549e-08 * T3 - 1.64563976e-12 * T4) * + 0.0056425129495672; // species 113: A3 - result += - y[113] * - (+3.38725839e+00 + 4.60942802e-02 * T - 1.85762331e-05 * T2 + - 3.97809798e-09 * T3 - 3.47768516e-13 * T4 + 1.91061794e+04 * invT) * - 0.0056106017931483; + result += y[113] * + (+2.38725839e+00 + 9.21885604e-02 * T - 5.57286994e-05 * T2 + + 1.59123919e-08 * T3 - 1.73884258e-12 * T4) * + 0.0056106017931483; // species 114: A3* - result += - y[114] * - (+4.71264594e+00 + 4.33615001e-02 * T - 1.75337211e-05 * T2 + - 3.76148872e-09 * T3 - 3.29127952e-13 * T4 + 5.37939644e+04 * invT) * - 0.0056425129495672; + result += y[114] * + (+3.71264594e+00 + 8.67230002e-02 * T - 5.26011632e-05 * T2 + + 1.50459549e-08 * T3 - 1.64563976e-12 * T4) * + 0.0056425129495672; // species 115: A3R5- - result += - y[115] * - (+6.47777347e+00 + 4.66668858e-02 * T - 1.89542299e-05 * T2 + - 4.07616817e-09 * T3 - 3.57133286e-13 * T4 + 6.47489852e+04 * invT) * - 0.0049689934806806; + result += y[115] * + (+5.47777347e+00 + 9.33337716e-02 * T - 5.68626896e-05 * T2 + + 1.63046727e-08 * T3 - 1.78566643e-12 * T4) * + 0.0049689934806806; // species 116: A3R5 - result += - y[116] * - (+5.07024731e+00 + 4.94958652e-02 * T - 2.00466753e-05 * T2 + - 4.30511463e-09 * T3 - 3.76952302e-13 * T4 + 3.06528296e+04 * invT) * - 0.0049442290957994; + result += y[116] * + (+4.07024731e+00 + 9.89917305e-02 * T - 6.01400259e-05 * T2 + + 1.72204585e-08 * T3 - 1.88476151e-12 * T4) * + 0.0049442290957994; // species 117: A4 - result += - y[117] * - (+4.54060055e+00 + 4.99057604e-02 * T - 2.02125434e-05 * T2 + - 4.33937548e-09 * T3 - 3.79804636e-13 * T4 + 2.12755890e+04 * invT) * - 0.0049442290957994; + result += y[117] * + (+3.54060055e+00 + 9.98115207e-02 * T - 6.06376301e-05 * T2 + + 1.73575019e-08 * T3 - 1.89902318e-12 * T4) * + 0.0049442290957994; // species 118: A4- - result += - y[118] * - (+5.85098138e+00 + 4.71615553e-02 * T - 1.91632717e-05 * T2 + - 4.12147133e-09 * T3 - 3.61083018e-13 * T4 + 5.89572568e+04 * invT) * - 0.0049689934806806; + result += y[118] * + (+4.85098138e+00 + 9.43231105e-02 * T - 5.74898152e-05 * T2 + + 1.64858853e-08 * T3 - 1.80541509e-12 * T4) * + 0.0049689934806806; // species 119: A4R5 - result += - y[119] * - (+6.20190827e+00 + 5.33281375e-02 * T - 2.16943100e-05 * T2 + - 4.66940325e-09 * T3 - 4.09294700e-13 * T4 + 3.34439422e+04 * invT) * - 0.0044193425785980; + result += y[119] * + (+5.20190827e+00 + 1.06656275e-01 * T - 6.50829301e-05 * T2 + + 1.86776130e-08 * T3 - 2.04647350e-12 * T4) * + 0.0044193425785980; // species 120: FLTN - result += - y[120] * - (+4.54792547e+00 + 4.99994870e-02 * T - 2.02900657e-05 * T2 + - 4.36322555e-09 * T3 - 3.82399156e-13 * T4 + 2.54780117e+04 * invT) * - 0.0049442290957994; + result += y[120] * + (+3.54792547e+00 + 9.99989740e-02 * T - 6.08701972e-05 * T2 + + 1.74529022e-08 * T3 - 1.91199578e-12 * T4) * + 0.0049442290957994; // species 121: C5H6 - result += - y[121] * - (+2.30537462e-01 + 2.04785913e-02 * T - 8.05296527e-06 * T2 + - 1.69940870e-09 * T3 - 1.47274884e-13 * T4 + 1.43779465e+04 * invT) * - 0.0151279064490265; + result += y[121] * + (-7.69462538e-01 + 4.09571826e-02 * T - 2.41588958e-05 * T2 + + 6.79763480e-09 * T3 - 7.36374421e-13 * T4) * + 0.0151279064490265; // species 122: C5H5 - result += - y[122] * - (+4.21464919e+00 + 1.35917364e-02 * T - 4.43910697e-06 * T2 + - 7.72450297e-10 * T3 - 5.55759746e-14 * T4 + 2.88952416e+04 * invT) * - 0.0153621629925494; + result += y[122] * + (+3.21464919e+00 + 2.71834728e-02 * T - 1.33173209e-05 * T2 + + 3.08980119e-09 * T3 - 2.77879873e-13 * T4) * + 0.0153621629925494; // species 123: T-C5H5O - result += - y[123] * - (+1.26065350e+01 + 8.37353350e-03 * T - 2.03658623e-06 * T2 + - 2.49186440e-10 * T3 - 1.20223668e-14 * T4 + 1.41146570e+03 * invT) * - 0.0123313685352800; + result += y[123] * + (+1.16065350e+01 + 1.67470670e-02 * T - 6.10975870e-06 * T2 + + 9.96745760e-10 * T3 - 6.01118340e-14 * T4) * + 0.0123313685352800; // species 124: C5H4O - result += - y[124] * - (+4.25344911e+00 + 1.56819909e-02 * T - 6.09546950e-06 * T2 + - 1.27102091e-09 * T3 - 1.08969098e-13 * T4 + 3.87579835e+03 * invT) * - 0.0124865769298005; + result += y[124] * + (+3.25344911e+00 + 3.13639818e-02 * T - 1.82864085e-05 * T2 + + 5.08408365e-09 * T3 - 5.44845492e-13 * T4) * + 0.0124865769298005; // species 125: S-C5H5O - result += - y[125] * - (+8.54053120e+00 + 1.14947550e-02 * T - 3.18125210e-06 * T2 + - 4.26540300e-10 * T3 - 1.94918720e-14 * T4 + 2.22636990e+04 * invT) * - 0.0123313685352800; + result += y[125] * + (+7.54053120e+00 + 2.29895100e-02 * T - 9.54375630e-06 * T2 + + 1.70616120e-09 * T3 - 9.74593600e-14 * T4) * + 0.0123313685352800; // species 126: C9H8 - result += - y[126] * - (+1.15459802e+00 + 3.27112098e-02 * T - 1.30835036e-05 * T2 + - 2.78922102e-09 * T3 - 2.43185350e-13 * T4 + 1.68166108e+04 * invT) * - 0.0086085930976301; + result += y[126] * + (+1.54598020e-01 + 6.54224196e-02 * T - 3.92505107e-05 * T2 + + 1.11568841e-08 * T3 - 1.21592675e-12 * T4) * + 0.0086085930976301; // species 127: C9H7 - result += - y[127] * - (+3.65597547e+00 + 2.87404231e-02 * T - 1.14290200e-05 * T2 + - 2.42569698e-09 * T3 - 2.10772824e-13 * T4 + 3.06843457e+04 * invT) * - 0.0086839477226347; + result += y[127] * + (+2.65597547e+00 + 5.74808463e-02 * T - 3.42870600e-05 * T2 + + 9.70278793e-09 * T3 - 1.05386412e-12 * T4) * + 0.0086839477226347; // species 128: A1CH2 - result += - y[128] * - (+3.30049696e+00 + 2.40027670e-02 * T - 9.28143407e-06 * T2 + - 1.93092839e-09 * T3 - 1.65430827e-13 * T4 + 2.17498572e+04 * invT) * - 0.0109729735661067; + result += y[128] * + (+2.30049696e+00 + 4.80055340e-02 * T - 2.78443022e-05 * T2 + + 7.72371356e-09 * T3 - 8.27154136e-13 * T4) * + 0.0109729735661067; // species 129: C9H6O - result += - y[129] * - (+4.65659248e+00 + 2.85027911e-02 * T - 1.14391400e-05 * T2 + - 2.44044361e-09 * T3 - 2.12668074e-13 * T4 + 4.57857140e+03 * invT) * - 0.0076836783304904; + result += y[129] * + (+3.65659248e+00 + 5.70055822e-02 * T - 3.43174199e-05 * T2 + + 9.76177442e-09 * T3 - 1.06334037e-12 * T4) * + 0.0076836783304904; // species 130: O-C6H4 - result += - y[130] * - (+2.98618725e+00 + 1.68818922e-02 * T - 6.67461303e-06 * T2 + - 1.40963421e-09 * T3 - 1.22000829e-13 * T4 + 5.12231321e+04 * invT) * - 0.0131409498278536; + result += y[130] * + (+1.98618725e+00 + 3.37637843e-02 * T - 2.00238391e-05 * T2 + + 5.63853682e-09 * T3 - 6.10004145e-13 * T4) * + 0.0131409498278536; // species 131: A1CH3 - result += - y[131] * - (-1.01117220e+00 + 2.92650956e-02 * T - 1.15865023e-05 * T2 + - 2.45545248e-09 * T3 - 2.13361740e-13 * T4 + 3.99363395e+03 * invT) * - 0.0108529319195581; + result += y[131] * + (-2.01117220e+00 + 5.85301912e-02 * T - 3.47595069e-05 * T2 + + 9.82180993e-09 * T3 - 1.06680870e-12 * T4) * + 0.0108529319195581; // species 132: A1OH - result += - y[132] * - (+9.33151850e-01 + 2.53298752e-02 * T - 1.05872946e-05 * T2 + - 2.34389723e-09 * T3 - 2.10588162e-13 * T4 - 1.37575260e+04 * invT) * - 0.0106255246352789; + result += y[132] * + (-6.68481500e-02 + 5.06597504e-02 * T - 3.17618838e-05 * T2 + + 9.37558892e-09 * T3 - 1.05294081e-12 * T4) * + 0.0106255246352789; // species 133: HOA1CH3 - result += - y[133] * - (-6.71722270e-02 + 3.15933480e-02 * T - 1.30255983e-05 * T2 + - 2.85416352e-09 * T3 - 2.54530110e-13 * T4 - 1.78554350e+04 * invT) * - 0.0092472720547439; + result += y[133] * + (-1.06717223e+00 + 6.31866960e-02 * T - 3.90767950e-05 * T2 + + 1.14166541e-08 * T3 - 1.27265055e-12 * T4) * + 0.0092472720547439; // species 134: OA1CH3 - result += - y[134] * - (+4.14521668e+00 + 2.51392063e-02 * T - 9.69283660e-06 * T2 + - 2.00710898e-09 * T3 - 1.71158850e-13 * T4 - 1.22524065e+03 * invT) * - 0.0093342792069596; + result += y[134] * + (+3.14521668e+00 + 5.02784126e-02 * T - 2.90785098e-05 * T2 + + 8.02843592e-09 * T3 - 8.55794251e-13 * T4) * + 0.0093342792069596; // species 135: A1CH2O - result += - y[135] * - (+2.07930551e+00 + 2.76359457e-02 * T - 1.10434375e-05 * T2 + - 2.35169868e-09 * T3 - 2.04829704e-13 * T4 + 1.17599254e+04 * invT) * - 0.0093342792069596; + result += y[135] * + (+1.07930551e+00 + 5.52718914e-02 * T - 3.31303125e-05 * T2 + + 9.40679473e-09 * T3 - 1.02414852e-12 * T4) * + 0.0093342792069596; // species 136: A1CH2OH - result += - y[136] * - (+1.51623145e+01 + 1.34685184e-02 * T - 3.26763210e-06 * T2 + - 3.98205190e-10 * T3 - 1.91421567e-14 * T4 - 1.88226234e+04 * invT) * - 0.0092472720547439; + result += y[136] * + (+1.41623145e+01 + 2.69370369e-02 * T - 9.80289631e-06 * T2 + + 1.59282076e-09 * T3 - 9.57107837e-14 * T4) * + 0.0092472720547439; // species 137: A1CHO - result += - y[137] * - (+1.87355756e+00 + 2.63115775e-02 * T - 1.05881654e-05 * T2 + - 2.26600767e-09 * T3 - 1.98061225e-13 * T4 - 7.23603865e+03 * invT) * - 0.0094229392031963; + result += y[137] * + (+8.73557560e-01 + 5.26231551e-02 * T - 3.17644962e-05 * T2 + + 9.06403069e-09 * T3 - 9.90306123e-13 * T4) * + 0.0094229392031963; // species 138: A1O - result += - y[138] * - (+3.39256520e+00 + 2.08689845e-02 * T - 8.32789277e-06 * T2 + - 1.77206751e-09 * T3 - 1.54268601e-13 * T4 + 3.60336039e+03 * invT) * - 0.0107405617313786; + result += y[138] * + (+2.39256520e+00 + 4.17379690e-02 * T - 2.49836783e-05 * T2 + + 7.08827005e-09 * T3 - 7.71343006e-13 * T4) * + 0.0107405617313786; // species 139: A1CH3* - result += - y[139] * - (+5.19780822e-01 + 2.63109877e-02 * T - 1.04327811e-05 * T2 + - 2.21204344e-09 * T3 - 1.92250440e-13 * T4 + 3.45681510e+04 * invT) * - 0.0109729735661067; + result += y[139] * + (-4.80219178e-01 + 5.26219754e-02 * T - 3.12983433e-05 * T2 + + 8.84817377e-09 * T3 - 9.61252202e-13 * T4) * + 0.0109729735661067; // species 140: A1C2H4 - result += - y[140] * - (+1.61326962e+01 + 1.41452137e-02 * T - 3.39339587e-06 * T2 + - 4.10441592e-10 * T3 - 1.96275066e-14 * T4 + 2.08791061e+04 * invT) * - 0.0095093191327501; + result += y[140] * + (+1.51326962e+01 + 2.82904273e-02 * T - 1.01801876e-05 * T2 + + 1.64176637e-09 * T3 - 9.81375329e-14 * T4) * + 0.0095093191327501; // species 141: A1C2H5 - result += - y[141] * - (+1.56901336e+01 + 1.61831537e-02 * T - 3.89548593e-06 * T2 + - 4.72473905e-10 * T3 - 2.26403582e-14 * T4 - 4.38669907e+03 * invT) * - 0.0094190339838746; + result += y[141] * + (+1.46901336e+01 + 3.23663075e-02 * T - 1.16864578e-05 * T2 + + 1.88989562e-09 * T3 - 1.13201791e-13 * T4) * + 0.0094190339838746; // species 142: C8H9O2 - result += - y[142] * - (+1.74946727e+00 + 3.66934387e-02 * T - 1.47880348e-05 * T2 + - 3.17289810e-09 * T3 - 2.78067684e-13 * T4 + 1.71120874e+04 * invT) * - 0.0072908616340279; + result += y[142] * + (+7.49467270e-01 + 7.33868774e-02 * T - 4.43641045e-05 * T2 + + 1.26915924e-08 * T3 - 1.39033842e-12 * T4) * + 0.0072908616340279; // species 143: C8H8OOH - result += - y[143] * - (+1.74946727e+00 + 3.66934387e-02 * T - 1.47880348e-05 * T2 + - 3.17289810e-09 * T3 - 2.78067684e-13 * T4 + 1.71120874e+04 * invT) * - 0.0072908616340279; + result += y[143] * + (+7.49467270e-01 + 7.33868774e-02 * T - 4.43641045e-05 * T2 + + 1.26915924e-08 * T3 - 1.39033842e-12 * T4) * + 0.0072908616340279; // species 144: OC8H7OOH - result += - y[144] * - (+5.90515216e+00 + 3.35364725e-02 * T - 1.34427129e-05 * T2 + - 2.87414260e-09 * T3 - 2.51281962e-13 * T4 - 2.17516302e+04 * invT) * - 0.0065725045843219; + result += y[144] * + (+4.90515216e+00 + 6.70729450e-02 * T - 4.03281386e-05 * T2 + + 1.14965704e-08 * T3 - 1.25640981e-12 * T4) * + 0.0065725045843219; // species 145: A1CH3CH3 - result += - y[145] * - (-1.95577967e+00 + 3.54776361e-02 * T - 1.39991811e-05 * T2 + - 2.95930647e-09 * T3 - 2.56679432e-13 * T4 - 6.91883225e+01 * invT) * - 0.0094190339838746; + result += y[145] * + (-2.95577967e+00 + 7.09552723e-02 * T - 4.19975432e-05 * T2 + + 1.18372259e-08 * T3 - 1.28339716e-12 * T4) * + 0.0094190339838746; // species 146: A1CH3CH2 - result += - y[146] * - (+2.36833258e+00 + 3.01967514e-02 * T - 1.16835702e-05 * T2 + - 2.43202571e-09 * T3 - 2.08472266e-13 * T4 + 1.76344521e+04 * invT) * - 0.0095093191327501; + result += y[146] * + (+1.36833258e+00 + 6.03935028e-02 * T - 3.50507105e-05 * T2 + + 9.72810282e-09 * T3 - 1.04236133e-12 * T4) * + 0.0095093191327501; // species 147: A1CH3CHO - result += - y[147] * - (+9.22059379e-01 + 3.25311564e-02 * T - 1.30067510e-05 * T2 + - 2.77167152e-09 * T3 - 2.41572622e-13 * T4 - 1.13895901e+04 * invT) * - 0.0083228604006625; + result += y[147] * + (-7.79406210e-02 + 6.50623128e-02 * T - 3.90202529e-05 * T2 + + 1.10866861e-08 * T3 - 1.20786311e-12 * T4) * + 0.0083228604006625; // species 148: A2CH3 - result += - y[148] * - (+1.43553166e+00 + 4.06226654e-02 * T - 1.61966967e-05 * T2 + - 3.44489735e-09 * T3 - 2.99849226e-13 * T4 + 1.04031044e+04 * invT) * - 0.0070322993509188; + result += y[148] * + (+4.35531660e-01 + 8.12453307e-02 * T - 4.85900900e-05 * T2 + + 1.37795894e-08 * T3 - 1.49924613e-12 * T4) * + 0.0070322993509188; // species 149: A1CHOCH2 - result += - y[149] * - (+5.25955102e+00 + 2.72439788e-02 * T - 1.06895200e-05 * T2 + - 2.24419442e-09 * T3 - 1.93360743e-13 * T4 + 6.61511721e+03 * invT) * - 0.0083932753078234; + result += y[149] * + (+4.25955102e+00 + 5.44879576e-02 * T - 3.20685601e-05 * T2 + + 8.97677768e-09 * T3 - 9.66803716e-13 * T4) * + 0.0083932753078234; // species 150: A1CHOCHO - result += - y[150] * - (+3.92023646e+00 + 2.95004798e-02 * T - 1.19741621e-05 * T2 + - 2.57441813e-09 * T3 - 2.25560976e-13 * T4 - 2.20802686e+04 * invT) * - 0.0074552313358284; + result += y[150] * + (+2.92023646e+00 + 5.90009596e-02 * T - 3.59224864e-05 * T2 + + 1.02976725e-08 * T3 - 1.12780488e-12 * T4) * + 0.0074552313358284; // species 151: A2OH - result += - y[151] * - (+2.08930252e+01 + 1.55280033e-02 * T - 3.81358540e-06 * T2 + - 4.69682165e-10 * T3 - 2.27647762e-14 * T4 - 1.35886443e+04 * invT) * - 0.0069361114771837; + result += y[151] * + (+1.98930252e+01 + 3.10560066e-02 * T - 1.14407562e-05 * T2 + + 1.87872866e-09 * T3 - 1.13823881e-13 * T4) * + 0.0069361114771837; // species 152: A2CH2 - result += - y[152] * - (+4.97463689e+00 + 3.55734585e-02 * T - 1.40082277e-05 * T2 + - 2.95063847e-09 * T3 - 2.54923676e-13 * T4 + 2.96267836e+04 * invT) * - 0.0070825040901461; + result += y[152] * + (+3.97463689e+00 + 7.11469171e-02 * T - 4.20246831e-05 * T2 + + 1.18025539e-08 * T3 - 1.27461838e-12 * T4) * + 0.0070825040901461; // species 153: A2CH2O - result += - y[153] * - (+3.88859655e+00 + 3.90441740e-02 * T - 1.56825396e-05 * T2 + - 3.34906190e-09 * T3 - 2.92138322e-13 * T4 + 2.16424127e+04 * invT) * - 0.0063616469031503; + result += y[153] * + (+2.88859655e+00 + 7.80883481e-02 * T - 4.70476187e-05 * T2 + + 1.33962476e-08 * T3 - 1.46069161e-12 * T4) * + 0.0063616469031503; // species 154: A2CHO - result += - y[154] * - (-5.55792190e-01 + 4.36874222e-02 * T - 1.87272784e-05 * T2 + - 4.18083215e-09 * T3 - 3.76185702e-13 * T4 + 1.03455228e+03 * invT) * - 0.0064027045023818; + result += y[154] * + (-1.55579219e+00 + 8.73748443e-02 * T - 5.61818352e-05 * T2 + + 1.67233286e-08 * T3 - 1.88092851e-12 * T4) * + 0.0064027045023818; // species 155: A2O - result += - y[155] * - (+2.10591364e+01 + 1.41281535e-02 * T - 3.44428953e-06 * T2 + - 4.22167585e-10 * T3 - 2.03949534e-14 * T4 + 4.09143507e+03 * invT) * - 0.0069849474382705; + result += y[155] * + (+2.00591364e+01 + 2.82563070e-02 * T - 1.03328686e-05 * T2 + + 1.68867034e-09 * T3 - 1.01974767e-13 * T4) * + 0.0069849474382705; // species 156: OC6H4O - result += - y[156] * - (+5.70290193e+00 + 1.92522500e-02 * T - 7.62482393e-06 * T2 + - 1.60822969e-09 * T3 - 1.38851568e-13 * T4 - 1.40768967e+04 * invT) * - 0.0092510361160450; + result += y[156] * + (+4.70290193e+00 + 3.85045001e-02 * T - 2.28744718e-05 * T2 + + 6.43291874e-09 * T3 - 6.94257842e-13 * T4) * + 0.0092510361160450; // species 157: N2 - result += - y[157] * - (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + - 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[157] * + (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; } // species with no change at a midpoint T // species 21: AR - result += - y[21] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * - 0.0250312891113892; - - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + result += y[21] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.0250312891113892; - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[158]; // temporary energy array + amrex::Real hml[158]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 158; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -15350,1886 +14382,1886 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: H result += y[0] * - (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 1: O2 result += y[1] * - (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * 0.0312519532470779; // species 2: O result += y[2] * - (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * 0.0625039064941559; // species 3: OH result += y[3] * - (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * 0.0587993179279120; // species 4: H2 result += y[4] * - (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * 0.4960317460317460; // species 5: H2O result += y[5] * - (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * 0.0555092978073827; // species 6: CO2 result += y[6] * - (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * 0.0227226249176305; // species 7: HO2 result += y[7] * - (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * 0.0302975216627280; // species 8: H2O2 result += y[8] * - (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * 0.0293996589639560; // species 9: CO result += y[9] * - (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * 0.0357015351660121; // species 10: HCO result += y[10] * - (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * 0.0344613688055690; // species 11: C result += y[11] * - (+1.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - + (+2.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - 1.83058722e-10 * T3 + 5.33042892e-14 * T4 + 8.54438832e+04 * invT) * 0.0832570144034635; // species 12: CH result += y[12] * - (+2.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + + (+3.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * 0.0768108149627468; // species 13: T-CH2 result += y[13] * - (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * 0.0712910814857061; // species 14: CH3 result += y[14] * - (+2.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - + (+3.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + 1.64227160e+04 * invT) * 0.0665114732291320; // species 15: CH2O result += y[15] * - (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * 0.0333044694598015; // species 16: HCCO result += y[16] * - (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * 0.0243730044602598; // species 17: C2H result += y[17] * - (+1.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + + (+2.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * 0.0399520575309628; // species 18: CH2CO result += y[18] * - (+1.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + + (+2.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.04291804e+03 * invT) * 0.0237885672145967; // species 19: C2H2 result += y[19] * - (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * 0.0384054074813734; // species 20: S-CH2 result += y[20] * - (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * 0.0712910814857061; // species 22: CH3OH result += y[22] * - (+4.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - + (+5.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * 0.0312090381374446; // species 23: CH2OH result += y[23] * - (+2.86388918e+00 + 2.79836152e-03 * T + 1.97757264e-06 * T2 - + (+3.86388918e+00 + 2.79836152e-03 * T + 1.97757264e-06 * T2 - 2.61330030e-09 * T3 + 8.73934556e-13 * T4 - 3.19391367e+03 * invT) * 0.0322227234645872; // species 24: CH3O result += y[24] * - (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - 1.84440900e-09 * T3 + 4.15122000e-13 * T4 + 9.78601100e+02 * invT) * 0.0322227234645872; // species 25: CH4 result += y[25] * - (+4.14911468e+00 - 6.83110045e-03 * T + 1.63817974e-05 * T2 - + (+5.14911468e+00 - 6.83110045e-03 * T + 1.63817974e-05 * T2 - 1.21061692e-08 * T3 + 3.33206882e-12 * T4 - 1.02465983e+04 * invT) * 0.0623324814560868; // species 26: CH3O2 result += y[26] * - (+3.76597792e+00 - 1.75538574e-03 * T + 1.51464717e-05 * T2 - + (+4.76597792e+00 - 1.75538574e-03 * T + 1.51464717e-05 * T2 - 1.41690932e-08 * T3 + 4.43182964e-12 * T4 - 4.82401289e+02 * invT) * 0.0212616673399528; // species 27: C2H3 result += y[27] * - (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * 0.0369740442209569; // species 28: C2H4 result += y[28] * - (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * 0.0356455407428531; // species 29: C2H5 result += y[29] * - (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * 0.0344091941366733; // species 30: HCCOH result += y[30] * - (+2.42373300e-01 + 1.55361005e-02 * T - 1.69556213e-05 * T2 + + (+1.24237330e+00 + 1.55361005e-02 * T - 1.69556213e-05 * T2 + 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT) * 0.0237885672145967; // species 31: CH2CHO result += y[31] * - (+9.68573300e-02 + 1.10114398e-02 * T - 4.81944813e-06 * T2 + + (+1.09685733e+00 + 1.10114398e-02 * T - 4.81944813e-06 * T2 + 7.51948945e-10 * T3 + 1.21798575e-13 * T4 + 1.06943322e+03 * invT) * 0.0232315019165989; // species 32: CH3CHO result += y[32] * - (+4.06538560e-01 + 1.08492219e-02 * T - 4.91910883e-06 * T2 + + (+1.40653856e+00 + 1.08492219e-02 * T - 4.91910883e-06 * T2 + 1.82608869e-09 * T3 - 4.18238934e-13 * T4 - 2.17973223e+04 * invT) * 0.0226999296302181; // species 33: H2C2 result += y[33] * - (+2.28154830e+00 + 3.48823955e-03 * T - 7.95174800e-07 * T2 - + (+3.28154830e+00 + 3.48823955e-03 * T - 7.95174800e-07 * T2 - 3.02610800e-10 * T3 + 1.96379090e-13 * T4 + 4.86217940e+04 * invT) * 0.0384054074813734; // species 34: C2H5O result += y[34] * - (-5.05579292e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + + (+4.94420708e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - 3.35252925e+03 * invT) * 0.0221921395441735; // species 35: N-C3H7 result += y[35] * - (+4.75473000e-02 + 1.30038970e-02 * T + 7.85408400e-07 * T2 - + (+1.04754730e+00 + 1.30038970e-02 * T + 7.85408400e-07 * T2 - 4.89807925e-09 * T3 + 1.87360232e-12 * T4 + 1.06326370e+04 * invT) * 0.0232077792476038; // species 36: C2H6 result += y[36] * - (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * 0.0332557366145660; // species 37: C3H8 result += y[37] * - (-6.64461900e-02 + 1.32122895e-02 * T + 2.03532423e-06 * T2 - + (+9.33553810e-01 + 1.32122895e-02 * T + 2.03532423e-06 * T2 - 5.49437475e-09 * T3 + 1.90298506e-12 * T4 - 1.39585200e+04 * invT) * 0.0226772796335352; // species 38: C3H6 result += y[38] * - (-1.00229262e+00 + 1.55130533e-02 * T - 5.57171827e-06 * T2 + + (-2.29261670e-03 + 1.55130533e-02 * T - 5.57171827e-06 * T2 + 4.73985425e-10 * T3 + 2.49915830e-13 * T4 + 1.13437406e+03 * invT) * 0.0237636938285687; // species 39: C3H3 result += y[39] * - (+4.02992380e-01 + 1.50886664e-02 * T - 1.32816458e-05 * T2 + + (+1.40299238e+00 + 1.50886664e-02 * T - 1.32816458e-05 * T2 + 7.33836572e-09 * T3 - 1.74110916e-12 * T4 + 3.93108220e+04 * invT) * 0.0256036049875823; // species 40: P-C3H4 result += y[40] * - (+4.61753230e-01 + 1.23013301e-02 * T - 6.34064650e-06 * T2 + + (+1.46175323e+00 + 1.23013301e-02 * T - 6.34064650e-06 * T2 + 2.15090855e-09 * T3 - 3.33458480e-13 * T4 + 2.09209793e+04 * invT) * 0.0249594409085237; // species 41: A-C3H4 result += y[41] * - (-6.31071735e-01 + 1.44675699e-02 * T - 8.14621360e-06 * T2 + + (+3.68928265e-01 + 1.44675699e-02 * T - 8.14621360e-06 * T2 + 2.81367915e-09 * T3 - 4.06080524e-13 * T4 + 2.17585256e+04 * invT) * 0.0249594409085237; // species 42: S-C3H5 result += y[42] * - (-6.86893419e-01 + 1.59384831e-02 * T - 8.44733377e-06 * T2 + + (+3.13106581e-01 + 1.59384831e-02 * T - 8.44733377e-06 * T2 + 2.57497682e-09 * T3 - 2.70603708e-13 * T4 + 3.13767683e+04 * invT) * 0.0243468945535997; // species 43: N-C4H3 result += y[43] * - (-1.03551750e+00 + 2.15254251e-02 * T - 1.91909716e-05 * T2 + + (-3.55175031e-02 + 2.15254251e-02 * T - 1.91909716e-05 * T2 + 1.03970785e-08 * T3 - 2.41501714e-12 * T4 + 6.43506593e+04 * invT) * 0.0195817341583771; // species 44: C2H3CHO result += y[44] * - (-7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + (+2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * 0.0178367579908676; // species 45: A-C3H5 result += y[45] * - (-2.03516444e+00 + 1.87521683e-02 * T - 1.08793747e-05 * T2 + + (-1.03516444e+00 + 1.87521683e-02 * T - 1.08793747e-05 * T2 + 3.69156533e-09 * T3 - 4.87482308e-13 * T4 + 1.88792254e+04 * invT) * 0.0243468945535997; // species 46: C2O result += y[46] * - (+1.86278214e+00 + 5.98506020e-03 * T - 6.02837407e-06 * T2 + + (+2.86278214e+00 + 5.98506020e-03 * T - 6.02837407e-06 * T2 + 3.81944325e-09 * T3 - 1.04012633e-12 * T4 + 3.37501779e+04 * invT) * 0.0249868818870093; // species 47: C4H4 result += y[47] * - (-1.23134335e+00 + 2.05907248e-02 * T - 1.49208019e-05 * T2 + + (-2.31343354e-01 + 2.05907248e-02 * T - 1.49208019e-05 * T2 + 6.88585392e-09 * T3 - 1.41275363e-12 * T4 + 3.40632704e+04 * invT) * 0.0192027037406867; // species 48: C3H2 result += y[48] * - (+3.52861333e+00 + 8.87827505e-03 * T - 8.49609820e-06 * T2 + + (+4.52861333e+00 + 8.87827505e-03 * T - 8.49609820e-06 * T2 + 5.04186573e-09 * T3 - 1.25708941e-12 * T4 + 6.35410087e+04 * invT) * 0.0262818996557071; // species 49: C3H2O result += y[49] * - (+8.94019820e-01 + 1.33150743e-02 * T - 9.90617387e-06 * T2 + + (+1.89401982e+00 + 1.33150743e-02 * T - 9.90617387e-06 * T2 + 4.85725965e-09 * T3 - 1.08680553e-12 * T4 + 1.37271761e+04 * invT) * 0.0185020722320900; // species 50: C4H2 result += y[50] * - (-8.26674788e-01 + 2.26974515e-02 * T - 2.43374610e-05 * T2 + + (+1.73325212e-01 + 2.26974515e-02 * T - 2.43374610e-05 * T2 + 1.48812934e-08 * T3 - 3.74969432e-12 * T4 + 5.42239385e+04 * invT) * 0.0199760287654814; // species 51: I-C4H3 result += y[51] * - (+2.02566263e+00 + 1.52346812e-02 * T - 1.22781728e-05 * T2 + + (+3.02566263e+00 + 1.52346812e-02 * T - 1.22781728e-05 * T2 + 6.50088380e-09 * T3 - 1.52430870e-12 * T4 + 5.80551505e+04 * invT) * 0.0195817341583771; // species 52: T-C3H5 result += y[52] * - (-1.19019372e-01 + 1.48180962e-02 * T - 8.42418673e-06 * T2 + + (+8.80980628e-01 + 1.48180962e-02 * T - 8.42418673e-06 * T2 + 3.59129540e-09 * T3 - 7.79133242e-13 * T4 + 2.92321259e+04 * invT) * 0.0243468945535997; // species 53: C3H5O result += y[53] * - (+1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + (+1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + 9.58217784e+03 * invT) * 0.0175217269414073; // species 54: C4H result += y[54] * - (+2.23559253e+00 + 1.13545766e-02 * T - 1.06147764e-05 * T2 + + (+3.23559253e+00 + 1.13545766e-02 * T - 1.06147764e-05 * T2 + 6.12162010e-09 * T3 - 1.51597288e-12 * T4 + 9.39080960e+04 * invT) * 0.0203865285819131; // species 55: C8H2 result += y[55] * - (-1.32670161e+00 + 4.71664338e-02 * T - 5.76254613e-05 * T2 + + (-3.26701608e-01 + 4.71664338e-02 * T - 5.76254613e-05 * T2 + 3.92041345e-08 * T3 - 1.08097685e-11 * T4 + 1.05392079e+05 * invT) * 0.0101932642909565; // species 56: C6H2 result += y[56] * - (-1.54109216e+00 + 3.72663140e-02 * T - 4.52608400e-05 * T2 + + (-5.41092160e-01 + 3.72663140e-02 * T - 4.52608400e-05 * T2 + 3.05665750e-08 * T3 - 8.36504140e-12 * T4 + 8.21151320e+04 * invT) * 0.0134985556545450; // species 57: C4H6 result += y[57] * - (+3.01336263e+00 + 2.22313425e-03 * T + 2.60227673e-05 * T2 - + (+4.01336263e+00 + 2.22313425e-03 * T + 2.60227673e-05 * T2 - 2.79185323e-08 * T3 + 9.21507692e-12 * T4 + 1.14807231e+04 * invT) * 0.0184870221104784; // species 58: N-C4H5 result += y[58] * - (-2.16849950e+00 + 2.39503037e-02 * T - 1.70792334e-05 * T2 + + (-1.16849950e+00 + 2.39503037e-02 * T - 1.70792334e-05 * T2 + 7.65610660e-09 * T3 - 1.51981393e-12 * T4 + 4.22787216e+04 * invT) * 0.0188380679677492; // species 59: I-C4H5 result += y[59] * - (-1.33190550e+00 + 2.20081938e-02 * T - 1.42563415e-05 * T2 + + (-3.31905498e-01 + 2.20081938e-02 * T - 1.42563415e-05 * T2 + 5.78210790e-09 * T3 - 1.03434304e-12 * T4 + 3.67510686e+04 * invT) * 0.0188380679677492; // species 60: A1 result += y[60] * - (-6.51558393e+00 + 3.22726613e-02 * T - 1.47134309e-05 * T2 + + (-5.51558393e+00 + 3.22726613e-02 * T - 1.47134309e-05 * T2 + 1.86928040e-09 * T3 + 6.20564508e-13 * T4 + 9.11031457e+03 * invT) * 0.0128018024937911; // species 61: N-C7H16 result += y[61] * - (-2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + (-1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * 0.0099795419390250; // species 62: C5H11 result += y[62] * - (-1.90525591e+00 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + + (-9.05255912e-01 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + 4.83995303e+03 * invT) * 0.0140561966743039; // species 63: P-C4H9 result += y[63] * - (-1.43777972e+00 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + + (-4.37779725e-01 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + 2.74466180e-09 * T3 - 3.24021328e-13 * T4 + 7.68945248e+03 * invT) * 0.0175082288675678; // species 64: C7H15 result += y[64] * - (-1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + (-3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * 0.0100809500287307; // species 65: P-C4H8 result += y[65] * - (-1.83137209e+00 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + + (-8.31372089e-01 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * 0.0178227703714265; // species 66: C5H10 result += y[66] * - (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * 0.0142582162971412; // species 67: C7H14 result += y[67] * - (-3.03026994e+00 + 4.13162189e-02 * T - 1.81838157e-05 * T2 + + (-2.03026994e+00 + 4.13162189e-02 * T - 1.81838157e-05 * T2 + 4.69264555e-09 * T3 - 5.35142440e-13 * T4 - 1.15141029e+04 * invT) * 0.0101844402122437; // species 68: C7H15O result += y[68] * - (-1.45918993e+00 + 4.37232324e-02 * T - 1.89671712e-05 * T2 + + (-4.59189934e-01 + 4.37232324e-02 * T - 1.89671712e-05 * T2 + 4.80489770e-09 * T3 - 5.37506930e-13 * T4 - 1.78233113e+04 * invT) * 0.0086808569742005; // species 69: C3H7CHO result += y[69] * - (+8.74159590e-01 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + + (+1.87415959e+00 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - 2.71032194e+04 * invT) * 0.0138682790852483; // species 70: C4H7 result += y[70] * - (+4.07355313e+00 + 2.63809664e-03 * T + 2.07813774e-05 * T2 - + (+5.07355313e+00 + 2.63809664e-03 * T + 2.07813774e-05 * T2 - 2.13550865e-08 * T3 + 6.91780062e-12 * T4 + 2.24615054e+04 * invT) * 0.0181488203266788; // species 71: C7H13 result += y[71] * - (-3.01707658e+00 + 4.04457779e-02 * T - 1.81127968e-05 * T2 + + (-2.01707658e+00 + 4.04457779e-02 * T - 1.81127968e-05 * T2 + 4.70165270e-09 * T3 - 5.32118506e-13 * T4 + 6.81102828e+03 * invT) * 0.0102900772784804; // species 72: C5H9 result += y[72] * - (-2.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + + (-1.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + 1.25589824e+04 * invT) * 0.0144661275623128; // species 73: C4H7O result += y[73] * - (-2.60619192e+00 + 2.79281341e-02 * T - 1.45198589e-05 * T2 + + (-1.60619192e+00 + 2.79281341e-02 * T - 1.45198589e-05 * T2 + 4.26473197e-09 * T3 - 5.31270360e-13 * T4 + 4.85090326e+03 * invT) * 0.0140648954275025; // species 74: N-C3H7O result += y[74] * - (-7.10293486e-01 + 1.96537780e-02 * T - 8.26897850e-06 * T2 + + (+2.89706514e-01 + 1.96537780e-02 * T - 8.26897850e-06 * T2 + 2.01770893e-09 * T3 - 2.15996580e-13 * T4 - 6.24474269e+03 * invT) * 0.0169239101001895; // species 75: I-C8H18 result += y[75] * - (-5.20868893e+00 + 5.57202905e-02 * T - 2.63782194e-05 * T2 + + (-4.20868893e+00 + 5.57202905e-02 * T - 2.63782194e-05 * T2 + 7.31015605e-09 * T3 - 8.87486382e-13 * T4 - 2.99446875e+04 * invT) * 0.0087541144337839; // species 76: Y-C7H15 result += y[76] * - (+3.08971060e-01 + 3.48068221e-02 * T - 1.10383352e-05 * T2 + + (+1.30897106e+00 + 3.48068221e-02 * T - 1.10383352e-05 * T2 + 1.45722064e-09 * T3 + 7.08854628e-15 * T4 - 5.78512513e+03 * invT) * 0.0100809500287307; // species 77: I-C4H8 result += y[77] * - (-6.15668270e-02 + 1.95273643e-02 * T - 7.21457160e-06 * T2 + + (+9.38433173e-01 + 1.95273643e-02 * T - 7.21457160e-06 * T2 + 1.46816769e-09 * T3 - 1.22887096e-13 * T4 - 3.74817891e+03 * invT) * 0.0178227703714265; // species 78: I-C3H7 result += y[78] * - (+7.13300000e-01 + 1.27130800e-02 * T + 5.26936000e-07 * T2 - + (+1.71330000e+00 + 1.27130800e-02 * T + 5.26936000e-07 * T2 - 4.55321500e-09 * T3 + 1.76554200e-12 * T4 + 7.53580900e+03 * invT) * 0.0232077792476038; // species 79: T-C4H9 result += y[79] * - (-3.73729203e+00 + 2.27695172e-02 * T - 7.54636463e-06 * T2 + + (-2.73729203e+00 + 2.27695172e-02 * T - 7.54636463e-06 * T2 + 1.14237763e-09 * T3 - 3.10643590e-14 * T4 + 4.87138887e+03 * invT) * 0.0175082288675678; // species 80: C-C8H17 result += y[80] * - (-1.09731597e+00 + 4.46326862e-02 * T - 1.70957938e-05 * T2 + + (-9.73159697e-02 + 4.46326862e-02 * T - 1.70957938e-05 * T2 + 3.44101320e-09 * T3 - 2.55576792e-13 * T4 - 8.81147302e+03 * invT) * 0.0088320497421041; // species 81: Y-C7H14 result += y[81] * - (-1.84223265e+00 + 3.94899149e-02 * T - 1.68191492e-05 * T2 + + (-8.42232649e-01 + 3.94899149e-02 * T - 1.68191492e-05 * T2 + 4.22335120e-09 * T3 - 4.74403974e-13 * T4 - 1.45971538e+04 * invT) * 0.0101844402122437; // species 82: D-C8H17O result += y[82] * - (-4.80491312e+00 + 5.75923045e-02 * T - 2.85871395e-05 * T2 + + (-3.80491312e+00 + 5.75923045e-02 * T - 2.85871395e-05 * T2 + 8.29694817e-09 * T3 - 1.04895079e-12 * T4 - 2.19418053e+04 * invT) * 0.0077385604729808; // species 83: CH3COCH3 result += y[83] * - (+4.55638920e+00 - 1.41931773e-03 * T + 2.35240984e-05 * T2 - + (+5.55638920e+00 - 1.41931773e-03 * T + 2.35240984e-05 * T2 - 2.19532746e-08 * T3 + 6.80581902e-12 * T4 - 2.78325393e+04 * invT) * 0.0172176308539945; // species 84: I-C4H7 result += y[84] * - (-1.00072088e+00 + 2.18247865e-02 * T - 1.05461959e-05 * T2 + + (-7.20881697e-04 + 2.18247865e-02 * T - 1.05461959e-05 * T2 + 3.09962457e-09 * T3 - 4.08756720e-13 * T4 + 1.45717785e+04 * invT) * 0.0181488203266788; // species 85: X-C7H13 result += y[85] * - (-1.30678329e+00 + 3.60345573e-02 * T - 1.40077972e-05 * T2 + + (-3.06783292e-01 + 3.60345573e-02 * T - 1.40077972e-05 * T2 + 3.00125220e-09 * T3 - 2.65210428e-13 * T4 + 1.23740449e+03 * invT) * 0.0102900772784804; // species 86: I-C3H5CHO result += y[86] * - (-3.72816207e-01 + 2.33390127e-02 * T - 1.24810210e-05 * T2 + + (+6.27183793e-01 + 2.33390127e-02 * T - 1.24810210e-05 * T2 + 3.95826355e-09 * T3 - 5.47904310e-13 * T4 - 1.57203117e+04 * invT) * 0.0142671669686550; // species 87: T-C4H9O result += y[87] * - (-1.77046407e+00 + 2.90963330e-02 * T - 1.45399307e-05 * T2 + + (-7.70464068e-01 + 2.90963330e-02 * T - 1.45399307e-05 * T2 + 4.37355548e-09 * T3 - 5.83672080e-13 * T4 - 1.36502805e+04 * invT) * 0.0136770840456815; // species 88: I-C4H7O result += y[88] * - (+7.47006870e-01 + 2.03891718e-02 * T - 8.15834143e-06 * T2 + + (+1.74700687e+00 + 2.03891718e-02 * T - 8.15834143e-06 * T2 + 1.76625739e-09 * T3 - 1.50314118e-13 * T4 + 4.86979233e+03 * invT) * 0.0140648954275025; // species 89: C5H4CH2 result += y[89] * - (-6.34007612e+00 + 3.58641913e-02 * T - 2.15274819e-05 * T2 + + (-5.34007612e+00 + 3.58641913e-02 * T - 2.15274819e-05 * T2 + 6.96727892e-09 * T3 - 7.90002910e-13 * T4 + 2.58936616e+04 * invT) * 0.0128018024937911; // species 90: A1- result += y[90] * - (-5.87654845e+00 + 3.13402891e-02 * T - 1.62467429e-05 * T2 + + (-4.87654845e+00 + 3.13402891e-02 * T - 1.62467429e-05 * T2 + 3.52805717e-09 * T3 + 1.03703662e-13 * T4 + 3.99269438e+04 * invT) * 0.0129691593390916; // species 91: A1C2H2 result += y[91] * - (-7.30997035e+00 + 4.75453915e-02 * T - 3.18566445e-05 * T2 + + (-6.30997035e+00 + 4.75453915e-02 * T - 3.18566445e-05 * T2 + 1.24202002e-08 * T3 - 2.03584362e-12 * T4 + 4.57329298e+04 * invT) * 0.0096951834328706; // species 92: A1C2H3 result += y[92] * - (-6.38499941e+00 + 4.10182578e-02 * T - 1.78153959e-05 * T2 + + (-5.38499941e+00 + 4.10182578e-02 * T - 1.78153959e-05 * T2 + 1.39773752e-09 * T3 + 1.12227810e-12 * T4 + 1.60857559e+04 * invT) * 0.0096013518703433; // species 93: A1C2H result += y[93] * - (-6.21036925e+00 + 4.32775972e-02 * T - 2.81669161e-05 * T2 + + (-5.21036925e+00 + 4.32775972e-02 * T - 2.81669161e-05 * T2 + 1.05480176e-08 * T3 - 1.63353233e-12 * T4 + 3.52488620e+04 * invT) * 0.0097908670791885; // species 94: A1C2H* result += y[94] * - (-5.42757639e+00 + 4.18334322e-02 * T - 2.90035454e-05 * T2 + + (-4.42757639e+00 + 4.18334322e-02 * T - 2.90035454e-05 * T2 + 1.17571415e-08 * T3 - 2.03633970e-12 * T4 + 6.73302359e+04 * invT) * 0.0098884581915988; // species 95: A1C2H3* result += y[95] * - (-6.36214520e+00 + 4.33516648e-02 * T - 2.51432653e-05 * T2 + + (-5.36214520e+00 + 4.33516648e-02 * T - 2.51432653e-05 * T2 + 7.52849635e-09 * T3 - 6.81362836e-13 * T4 + 4.77818209e+04 * invT) * 0.0096951834328706; // species 96: A2- result += y[96] * - (-9.02718034e+00 + 5.14622590e-02 * T - 2.78090670e-05 * T2 + + (-8.02718034e+00 + 5.14622590e-02 * T - 2.78090670e-05 * T2 + 6.80338458e-09 * T3 - 1.44911911e-13 * T4 + 5.01363344e+04 * invT) * 0.0078637371624491; // species 97: A2 result += y[97] * - (-9.72434585e+00 + 5.26880040e-02 * T - 2.67236897e-05 * T2 + + (-8.72434585e+00 + 5.26880040e-02 * T - 2.67236897e-05 * T2 + 5.46364935e-09 * T3 + 2.84133212e-13 * T4 + 1.66588912e+04 * invT) * 0.0078018942999360; // species 98: A2* result += y[98] * - (-9.00768796e+00 + 5.15206445e-02 * T - 2.79396999e-05 * T2 + + (-8.00768796e+00 + 5.15206445e-02 * T - 2.79396999e-05 * T2 + 6.91229315e-09 * T3 - 1.77768442e-13 * T4 + 4.99740633e+04 * invT) * 0.0078637371624491; // species 99: A2C2H2A result += y[99] * - (-1.02678487e+01 + 6.75215650e-02 * T - 4.32639473e-05 * T2 + + (-9.26784872e+00 + 6.75215650e-02 * T - 4.32639473e-05 * T2 + 1.56805083e-08 * T3 - 2.32697154e-12 * T4 + 5.64832554e+04 * invT) * 0.0065272447194590; // species 100: A2C2H2B result += y[100] * - (-1.03851882e+01 + 6.74128980e-02 * T - 4.29874243e-05 * T2 + + (-9.38518818e+00 + 6.74128980e-02 * T - 4.29874243e-05 * T2 + 1.53620107e-08 * T3 - 2.18934312e-12 * T4 + 5.63724233e+04 * invT) * 0.0065272447194590; // species 101: A2C2HA result += y[101] * - (-9.23047877e+00 + 6.30265880e-02 * T - 3.91663747e-05 * T2 + + (-8.23047877e+00 + 6.30265880e-02 * T - 3.91663747e-05 * T2 + 1.34197745e-08 * T3 - 1.77092462e-12 * T4 + 4.23747629e+04 * invT) * 0.0065704749139268; // species 102: A2C2HB result += y[102] * - (-9.22579974e+00 + 6.31237755e-02 * T - 3.93802473e-05 * T2 + + (-8.22579974e+00 + 6.31237755e-02 * T - 3.93802473e-05 * T2 + 1.35996841e-08 * T3 - 1.82516934e-12 * T4 + 4.25495114e+04 * invT) * 0.0065704749139268; // species 103: A2C2HA* result += y[103] * - (-8.36585075e+00 + 6.12789955e-02 * T - 3.95790920e-05 * T2 + + (-7.36585075e+00 + 6.12789955e-02 * T - 3.95790920e-05 * T2 + 1.43485070e-08 * T3 - 2.10117262e-12 * T4 + 7.69836555e+04 * invT) * 0.0066142815567373; // species 104: A2C2HB* result += y[104] * - (-8.35510706e+00 + 6.12626680e-02 * T - 3.95804270e-05 * T2 + + (-7.35510706e+00 + 6.12626680e-02 * T - 3.95804270e-05 * T2 + 1.43577795e-08 * T3 - 2.10465530e-12 * T4 + 7.73354743e+04 * invT) * 0.0066142815567373; // species 105: A2R5 result += y[105] * - (-1.15497902e+01 + 6.27683950e-02 * T - 3.45486817e-05 * T2 + + (-1.05497902e+01 + 6.27683950e-02 * T - 3.45486817e-05 * T2 + 8.82472825e-09 * T3 - 3.29016768e-13 * T4 + 2.94426605e+04 * invT) * 0.0065704749139268; // species 106: A2R5- result += y[106] * - (-1.07969902e+01 + 6.11386065e-02 * T - 3.49775030e-05 * T2 + + (-9.79699017e+00 + 6.11386065e-02 * T - 3.49775030e-05 * T2 + 9.69866022e-09 * T3 - 6.32579322e-13 * T4 + 6.24840181e+04 * invT) * 0.0066142815567373; // species 107: A2R5C2H2 result += y[107] * - (-1.07988874e+01 + 7.27002575e-02 * T - 4.27866497e-05 * T2 + + (-9.79888742e+00 + 7.27002575e-02 * T - 4.27866497e-05 * T2 + 1.28967134e-08 * T3 - 1.20348472e-12 * T4 + 6.87094743e+04 * invT) * 0.0056425129495672; // species 108: A2R5C2H result += y[108] * - (-1.09519960e+01 + 7.27067810e-02 * T - 4.64002687e-05 * T2 + + (-9.95199604e+00 + 7.27067810e-02 * T - 4.64002687e-05 * T2 + 1.63758248e-08 * T3 - 2.27673192e-12 * T4 + 5.53993662e+04 * invT) * 0.0056747891815819; // species 109: A2R5C2H* result += y[109] * - (-1.00909003e+01 + 7.09590820e-02 * T - 4.67904557e-05 * T2 + + (-9.09090029e+00 + 7.09590820e-02 * T - 4.67904557e-05 * T2 + 1.72745595e-08 * T3 - 2.59576030e-12 * T4 + 8.92211518e+04 * invT) * 0.0057074367901375; // species 110: P2 result += y[110] * - (-1.29438051e+01 + 7.10815795e-02 * T - 4.44991497e-05 * T2 + + (-1.19438051e+01 + 7.10815795e-02 * T - 4.44991497e-05 * T2 + 1.55126429e-08 * T3 - 2.11533328e-12 * T4 + 2.01936932e+04 * invT) * 0.0064845796695458; // species 111: P2- result += y[111] * - (-1.05009173e+01 + 6.26052515e-02 * T - 3.27906074e-05 * T2 + + (-9.50091731e+00 + 6.26052515e-02 * T - 3.27906074e-05 * T2 + 6.89835438e-09 * T3 + 3.35908690e-13 * T4 + 5.29903482e+04 * invT) * 0.0065272447194590; // species 112: A3- result += y[112] * - (-1.18881743e+01 + 7.05935385e-02 * T - 3.78438093e-05 * T2 + + (-1.08881743e+01 + 7.05935385e-02 * T - 3.78438093e-05 * T2 + 8.97938392e-09 * T3 - 9.00424064e-14 * T4 + 5.70158539e+04 * invT) * 0.0056425129495672; // species 113: A3 result += y[113] * - (-1.25461369e+01 + 7.18790815e-02 * T - 3.69563747e-05 * T2 + + (-1.15461369e+01 + 7.18790815e-02 * T - 3.69563747e-05 * T2 + 7.80450353e-09 * T3 + 2.91950464e-13 * T4 + 2.21687904e+04 * invT) * 0.0056106017931483; // species 114: A3* result += y[114] * - (-1.18881743e+01 + 7.05935385e-02 * T - 3.78438093e-05 * T2 + + (-1.08881743e+01 + 7.05935385e-02 * T - 3.78438093e-05 * T2 + 8.97938392e-09 * T3 - 9.00424064e-14 * T4 + 5.70158539e+04 * invT) * 0.0056425129495672; // species 115: A3R5- result += y[115] * - (-1.35419370e+01 + 8.01855080e-02 * T - 4.50096677e-05 * T2 + + (-1.25419370e+01 + 8.01855080e-02 * T - 4.50096677e-05 * T2 + 1.19011023e-08 * T3 - 5.87324606e-13 * T4 + 6.87107686e+04 * invT) * 0.0049689934806806; // species 116: A3R5 result += y[116] * - (-1.42241574e+01 + 8.14313235e-02 * T - 4.39890187e-05 * T2 + + (-1.32241574e+01 + 8.14313235e-02 * T - 4.39890187e-05 * T2 + 1.06098466e-08 * T3 - 1.70634345e-13 * T4 + 3.44430693e+04 * invT) * 0.0049442290957994; // species 117: A4 result += y[117] * - (-1.41524443e+01 + 8.04394215e-02 * T - 4.25732390e-05 * T2 + + (-1.31524443e+01 + 8.04394215e-02 * T - 4.25732390e-05 * T2 + 9.77297245e-09 * T3 + 1.48798225e-14 * T4 + 2.49673872e+04 * invT) * 0.0049442290957994; // species 118: A4- result += y[118] * - (-1.33671835e+01 + 7.88287575e-02 * T - 4.30812110e-05 * T2 + + (-1.23671835e+01 + 7.88287575e-02 * T - 4.30812110e-05 * T2 + 1.07157418e-08 * T3 - 3.08983758e-13 * T4 + 6.27797890e+04 * invT) * 0.0049689934806806; // species 119: A4R5 result += y[119] * - (-1.57695663e+01 + 8.98290110e-02 * T - 4.93966333e-05 * T2 + + (-1.47695663e+01 + 8.98290110e-02 * T - 4.93966333e-05 * T2 + 1.24430526e-08 * T3 - 4.12874670e-13 * T4 + 3.78467972e+04 * invT) * 0.0044193425785980; // species 120: FLTN result += y[120] * - (-1.39396091e+01 + 8.01598610e-02 * T - 4.21507513e-05 * T2 + + (-1.29396091e+01 + 8.01598610e-02 * T - 4.21507513e-05 * T2 + 9.40122770e-09 * T3 + 1.36967841e-13 * T4 + 2.91084888e+04 * invT) * 0.0049442290957994; // species 121: C5H6 result += y[121] * - (-6.13691194e+00 + 3.03476727e-02 * T - 1.53517612e-05 * T2 + + (-5.13691194e+00 + 3.03476727e-02 * T - 1.53517612e-05 * T2 + 3.21143002e-09 * T3 + 1.48242970e-13 * T4 + 1.53675713e+04 * invT) * 0.0151279064490265; // species 122: C5H5 result += y[122] * - (-8.37844042e+00 + 4.86195909e-02 * T - 5.65263793e-05 * T2 + + (-7.37844042e+00 + 4.86195909e-02 * T - 5.65263793e-05 * T2 + 3.79546668e-08 * T3 - 1.02415096e-11 * T4 + 3.05514662e+04 * invT) * 0.0153621629925494; // species 123: T-C5H5O result += y[123] * - (-7.69563990e-01 + 1.61612860e-02 * T + 9.63363600e-06 * T2 - + (+2.30436010e-01 + 1.61612860e-02 * T + 9.63363600e-06 * T2 - 1.76701532e-08 * T3 + 6.68143480e-12 * T4 + 5.55547240e+03 * invT) * 0.0123313685352800; // species 124: C5H4O result += y[124] * - (-4.64380971e+00 + 3.07164598e-02 * T - 1.97383079e-05 * T2 + + (-3.64380971e+00 + 3.07164598e-02 * T - 1.97383079e-05 * T2 + 7.08083390e-09 * T3 - 1.00545227e-12 * T4 + 5.46809680e+03 * invT) * 0.0124865769298005; // species 125: S-C5H5O result += y[125] * - (-4.07776000e+00 + 2.62908395e-02 * T - 9.61883767e-06 * T2 - + (-3.07776000e+00 + 2.62908395e-02 * T - 9.61883767e-06 * T2 - 8.47136975e-10 * T3 + 1.26722798e-12 * T4 + 2.55104550e+04 * invT) * 0.0123313685352800; // species 126: C9H8 result += y[126] * - (-9.12447817e+00 + 4.88828533e-02 * T - 2.43478658e-05 * T2 + + (-8.12447817e+00 + 4.88828533e-02 * T - 2.43478658e-05 * T2 + 4.70737525e-09 * T3 + 3.68066426e-13 * T4 + 1.86589996e+04 * invT) * 0.0086085930976301; // species 127: C9H7 result += y[127] * - (-9.73685384e+00 + 5.17108180e-02 * T - 3.07807798e-05 * T2 + + (-8.73685384e+00 + 5.17108180e-02 * T - 3.07807798e-05 * T2 + 9.39057395e-09 * T3 - 8.81210540e-13 * T4 + 3.31641009e+04 * invT) * 0.0086839477226347; // species 128: A1CH2 result += y[128] * - (-7.07053038e+00 + 4.17600754e-02 * T - 2.47233361e-05 * T2 + + (-6.07053038e+00 + 4.17600754e-02 * T - 2.47233361e-05 * T2 + 7.82884618e-09 * T3 - 8.47341736e-13 * T4 + 2.35894712e+04 * invT) * 0.0109729735661067; // species 129: C9H6O result += y[129] * - (-7.53928778e+00 + 4.84661643e-02 * T - 2.72566219e-05 * T2 + + (-6.53928778e+00 + 4.84661643e-02 * T - 2.72566219e-05 * T2 + 7.41748685e-09 * T3 - 4.49986784e-13 * T4 + 6.88883578e+03 * invT) * 0.0076836783304904; // species 130: O-C6H4 result += y[130] * - (-4.46229657e+00 + 2.87008288e-02 * T - 1.64328123e-05 * T2 + + (-3.46229657e+00 + 2.87008288e-02 * T - 1.64328123e-05 * T2 + 4.76701207e-09 * T3 - 3.90861418e-13 * T4 + 5.25223614e+04 * invT) * 0.0131409498278536; // species 131: A1CH3 result += y[131] * - (-5.54072038e+00 + 3.42713573e-02 * T - 1.19037675e-05 * T2 - + (-4.54072038e+00 + 3.42713573e-02 * T - 1.19037675e-05 * T2 - 1.04849410e-09 * T3 + 1.48355959e-12 * T4 + 4.64121087e+03 * invT) * 0.0108529319195581; // species 132: A1OH result += y[132] * - (-4.56571190e+00 + 3.30067717e-02 * T - 1.30985939e-05 * T2 - + (-3.56571190e+00 + 3.30067717e-02 * T - 1.30985939e-05 * T2 - 9.05634825e-10 * T3 + 1.72483122e-12 * T4 - 1.31101467e+04 * invT) * 0.0106255246352789; // species 133: HOA1CH3 result += y[133] * - (-3.49882920e+00 + 3.45763628e-02 * T - 9.60285530e-06 * T2 - + (-2.49882920e+00 + 3.45763628e-02 * T - 9.60285530e-06 * T2 - 4.32281625e-09 * T3 + 2.72653336e-12 * T4 - 1.76336196e+04 * invT) * 0.0092472720547439; // species 134: OA1CH3 result += y[134] * - (-4.88641950e+00 + 3.92129808e-02 * T - 2.06935634e-05 * T2 + + (-3.88641950e+00 + 3.92129808e-02 * T - 2.06935634e-05 * T2 + 5.42917367e-09 * T3 - 3.31557060e-13 * T4 + 4.71681386e+02 * invT) * 0.0093342792069596; // species 135: A1CH2O result += y[135] * - (-5.75332952e+00 + 3.92916108e-02 * T - 1.85706249e-05 * T2 + + (-4.75332952e+00 + 3.92916108e-02 * T - 1.85706249e-05 * T2 + 2.99161712e-09 * T3 + 5.03808950e-13 * T4 + 1.31155256e+04 * invT) * 0.0093342792069596; // species 136: A1CH2OH result += y[136] * - (+1.85739935e+00 + 1.19385310e-02 * T + 2.80169339e-05 * T2 - + (+2.85739935e+00 + 1.19385310e-02 * T + 2.80169339e-05 * T2 - 3.34963965e-08 * T3 + 1.13987775e-11 * T4 - 1.37956049e+04 * invT) * 0.0092472720547439; // species 137: A1CHO result += y[137] * - (-4.47171048e+00 + 3.46445945e-02 * T - 1.44201170e-05 * T2 + + (-3.47171048e+00 + 3.46445945e-02 * T - 1.44201170e-05 * T2 + 8.59677740e-10 * T3 + 9.62020522e-13 * T4 - 6.14558774e+03 * invT) * 0.0094229392031963; // species 138: A1O result += y[138] * - (-5.51502441e+00 + 3.51975764e-02 * T - 1.97518737e-05 * T2 + + (-4.51502441e+00 + 3.51975764e-02 * T - 1.97518737e-05 * T2 + 5.32274058e-09 * T3 - 2.90337352e-13 * T4 + 5.19173466e+03 * invT) * 0.0107405617313786; // species 139: A1CH3* result += y[139] * - (-4.91657299e+00 + 3.32935047e-02 * T - 1.33241679e-05 * T2 + + (-3.91657299e+00 + 3.32935047e-02 * T - 1.33241679e-05 * T2 + 5.11701993e-10 * T3 + 9.97118780e-13 * T4 + 3.54243469e+04 * invT) * 0.0109729735661067; // species 140: A1C2H4 result += y[140] * - (-2.66700893e-01 + 2.29526579e-02 * T + 1.26085744e-05 * T2 - + (+7.33299107e-01 + 2.29526579e-02 * T + 1.26085744e-05 * T2 - 2.28091853e-08 * T3 + 8.51179356e-12 * T4 + 2.61572945e+04 * invT) * 0.0095093191327501; // species 141: A1C2H5 result += y[141] * - (+2.40767220e-01 + 1.79566415e-02 * T + 2.51407491e-05 * T2 - + (+1.24076722e+00 + 1.79566415e-02 * T + 2.51407491e-05 * T2 - 3.29760752e-08 * T3 + 1.14949361e-11 * T4 + 1.18391719e+03 * invT) * 0.0094190339838746; // species 142: C8H9O2 result += y[142] * - (-4.87929417e+00 + 4.49066033e-02 * T - 1.64561836e-05 * T2 - + (-3.87929417e+00 + 4.49066033e-02 * T - 1.64561836e-05 * T2 - 1.01586420e-09 * T3 + 1.91431787e-12 * T4 + 1.81922098e+04 * invT) * 0.0072908616340279; // species 143: C8H8OOH result += y[143] * - (-4.87929417e+00 + 4.49066033e-02 * T - 1.64561836e-05 * T2 - + (-3.87929417e+00 + 4.49066033e-02 * T - 1.64561836e-05 * T2 - 1.01586420e-09 * T3 + 1.91431787e-12 * T4 + 1.81922098e+04 * invT) * 0.0072908616340279; // species 144: OC8H7OOH result += y[144] * - (-2.93576547e+00 + 4.62450358e-02 * T - 2.03243198e-05 * T2 + + (-1.93576547e+00 + 4.62450358e-02 * T - 2.03243198e-05 * T2 + 1.97462569e-09 * T3 + 1.08205393e-12 * T4 - 2.01714879e+04 * invT) * 0.0065725045843219; // species 145: A1CH3CH3 result += y[145] * - (-4.46066830e+00 + 3.58894658e-02 * T - 8.52036773e-06 * T2 - + (-3.46066830e+00 + 3.58894658e-02 * T - 8.52036773e-06 * T2 - 4.37176937e-09 * T3 + 2.45713912e-12 * T4 + 1.62314629e+02 * invT) * 0.0094190339838746; // species 146: A1CH3CH2 result += y[146] * - (-6.06171538e+00 + 4.35354132e-02 * T - 2.15249935e-05 * T2 + + (-5.06171538e+00 + 4.35354132e-02 * T - 2.15249935e-05 * T2 + 4.61621605e-09 * T3 + 9.95743576e-14 * T4 + 1.90750247e+04 * invT) * 0.0095093191327501; // species 147: A1CH3CHO result += y[147] * - (-3.28640538e+00 + 3.60390418e-02 * T - 1.07859591e-05 * T2 - + (-2.28640538e+00 + 3.60390418e-02 * T - 1.07859591e-05 * T2 - 2.61287950e-09 * T3 + 1.97213191e-12 * T4 - 1.07389561e+04 * invT) * 0.0083228604006625; // species 148: A2CH3 result += y[148] * - (-8.20788596e+00 + 5.46223345e-02 * T - 2.37103682e-05 * T2 + + (-7.20788596e+00 + 5.46223345e-02 * T - 2.37103682e-05 * T2 + 2.35931837e-09 * T3 + 1.20563270e-12 * T4 + 1.21406213e+04 * invT) * 0.0070322993509188; // species 149: A1CHOCH2 result += y[149] * - (-4.91654934e+00 + 4.37771316e-02 * T - 2.39035516e-05 * T2 + + (-3.91654934e+00 + 4.37771316e-02 * T - 2.39035516e-05 * T2 + 6.44161300e-09 * T3 - 4.00917698e-13 * T4 + 8.48223476e+03 * invT) * 0.0083932753078234; // species 150: A1CHOCHO result += y[150] * - (-2.05921174e+00 + 3.62775300e-02 * T - 1.32481793e-05 * T2 - + (-1.05921174e+00 + 3.62775300e-02 * T - 1.32481793e-05 * T2 - 7.00683277e-10 * T3 + 1.44399999e-12 * T4 - 2.09983131e+04 * invT) * 0.0074552313358284; // species 151: A2OH result += y[151] * - (-3.08768263e+00 + 3.84049753e-02 * T - 5.11976743e-06 * T2 - + (-2.08768263e+00 + 3.84049753e-02 * T - 5.11976743e-06 * T2 - 1.01164408e-08 * T3 + 4.67519558e-12 * T4 - 6.29056385e+03 * invT) * 0.0069361114771837; // species 152: A2CH2 result += y[152] * - (-1.03327958e+01 + 6.19204430e-02 * T - 3.60778607e-05 * T2 + + (-9.33279584e+00 + 6.19204430e-02 * T - 3.60778607e-05 * T2 + 1.08420439e-08 * T3 - 1.00357549e-12 * T4 + 3.25141112e+04 * invT) * 0.0070825040901461; // species 153: A2CH2O result += y[153] * - (-8.78907165e+00 + 5.91291930e-02 * T - 2.97536620e-05 * T2 + + (-7.78907165e+00 + 5.91291930e-02 * T - 2.97536620e-05 * T2 + 6.00588557e-09 * T3 + 3.26602332e-13 * T4 + 2.40306202e+04 * invT) * 0.0063616469031503; // species 154: A2CHO result += y[154] * - (-5.87929110e+00 + 4.91546815e-02 * T - 1.51615113e-05 * T2 - + (-4.87929110e+00 + 4.91546815e-02 * T - 1.51615113e-05 * T2 - 5.04520860e-09 * T3 + 3.54298268e-12 * T4 + 1.63189711e+03 * invT) * 0.0064027045023818; // species 155: A2O result += y[155] * - (-2.15176448e+00 + 3.05677256e-02 * T + 1.06717028e-05 * T2 - + (-1.15176448e+00 + 3.05677256e-02 * T + 1.06717028e-05 * T2 - 2.48571322e-08 * T3 + 9.59980086e-12 * T4 + 1.14058756e+04 * invT) * 0.0069849474382705; // species 156: OC6H4O result += y[156] * - (-3.04371804e+00 + 3.30482234e-02 * T - 1.89325813e-05 * T2 + + (-2.04371804e+00 + 3.30482234e-02 * T - 1.89325813e-05 * T2 + 5.62252577e-09 * T3 - 5.34699342e-13 * T4 - 1.24369410e+04 * invT) * 0.0092510361160450; // species 157: N2 result += y[157] * - (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * 0.0356964374955379; } else { // species 0: H result += y[0] * - (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 1: O2 result += y[1] * - (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * 0.0312519532470779; // species 2: O result += y[2] * - (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * 0.0625039064941559; // species 3: OH result += y[3] * - (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * 0.0587993179279120; // species 4: H2 result += y[4] * - (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * 0.4960317460317460; // species 5: H2O result += y[5] * - (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * 0.0555092978073827; // species 6: CO2 result += y[6] * - (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * 0.0227226249176305; // species 7: HO2 result += y[7] * - (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * 0.0302975216627280; // species 8: H2O2 result += y[8] * - (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * 0.0293996589639560; // species 9: CO result += y[9] * - (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * 0.0357015351660121; // species 10: HCO result += y[10] * - (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * 0.0344613688055690; // species 11: C result += y[11] * - (+1.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + + (+2.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + 9.35727573e-12 * T3 - 9.74555786e-16 * T4 + 8.54512953e+04 * invT) * 0.0832570144034635; // species 12: CH result += y[12] * - (+1.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - + (+2.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * 0.0768108149627468; // species 13: T-CH2 result += y[13] * - (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * 0.0712910814857061; // species 14: CH3 result += y[14] * - (+1.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + + (+2.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + 1.65095130e+04 * invT) * 0.0665114732291320; // species 15: CH2O result += y[15] * - (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * 0.0333044694598015; // species 16: HCCO result += y[16] * - (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * 0.0243730044602598; // species 17: C2H result += y[17] * - (+2.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + + (+3.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * 0.0399520575309628; // species 18: CH2CO result += y[18] * - (+3.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + + (+4.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.55105311e+03 * invT) * 0.0237885672145967; // species 19: C2H2 result += y[19] * - (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * 0.0384054074813734; // species 20: S-CH2 result += y[20] * - (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * 0.0712910814857061; // species 22: CH3OH result += y[22] * - (+7.89707910e-01 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + + (+1.78970791e+00 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * 0.0312090381374446; // species 23: CH2OH result += y[23] * - (+2.69266569e+00 + 4.32288399e-03 * T - 1.25033707e-06 * T2 + + (+3.69266569e+00 + 4.32288399e-03 * T - 1.25033707e-06 * T2 + 1.96808659e-10 * T3 - 1.29710840e-14 * T4 - 3.24250627e+03 * invT) * 0.0322227234645872; // species 24: CH3O result += y[24] * - (+2.77079900e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + (+3.77079900e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832520e+02 * invT) * 0.0322227234645872; // species 25: CH4 result += y[25] * - (+6.53262260e-01 + 5.01315495e-03 * T - 1.10553746e-06 * T2 + + (+1.65326226e+00 + 5.01315495e-03 * T - 1.10553746e-06 * T2 + 1.34120785e-10 * T3 - 6.29393516e-15 * T4 - 1.00095936e+04 * invT) * 0.0623324814560868; // species 26: CH3O2 result += y[26] * - (+4.92505819e+00 + 4.50097271e-03 * T - 1.08084770e-06 * T2 + + (+5.92505819e+00 + 4.50097271e-03 * T - 1.08084770e-06 * T2 + 1.31090679e-10 * T3 - 6.28526006e-15 * T4 - 1.53258958e+03 * invT) * 0.0212616673399528; // species 27: C2H3 result += y[27] * - (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * 0.0369740442209569; // species 28: C2H4 result += y[28] * - (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * 0.0356455407428531; // species 29: C2H5 result += y[29] * - (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * 0.0344091941366733; // species 30: HCCOH result += y[30] * - (+4.92382910e+00 + 3.39618000e-03 * T - 8.55285467e-07 * T2 + + (+5.92382910e+00 + 3.39618000e-03 * T - 8.55285467e-07 * T2 + 1.12469603e-10 * T3 - 5.98802020e-15 * T4 + 7.26462600e+03 * invT) * 0.0237885672145967; // species 31: CH2CHO result += y[31] * - (+1.42606357e+00 + 8.62000105e-03 * T - 3.25710706e-06 * T2 + + (+2.42606357e+00 + 8.62000105e-03 * T - 3.25710706e-06 * T2 + 6.66389180e-10 * T3 - 5.64240156e-14 * T4 + 8.33106990e+02 * invT) * 0.0232315019165989; // species 32: CH3CHO result += y[32] * - (+1.68543112e+00 + 8.84011865e-03 * T - 2.88467580e-06 * T2 + + (+2.68543112e+00 + 8.84011865e-03 * T - 2.88467580e-06 * T2 + 5.09201472e-10 * T3 - 3.75261870e-14 * T4 - 2.21653701e+04 * invT) * 0.0226999296302181; // species 33: H2C2 result += y[33] * - (+3.27803400e+00 + 2.37814020e-03 * T - 5.43366967e-07 * T2 + + (+4.27803400e+00 + 2.37814020e-03 * T - 5.43366967e-07 * T2 + 6.36570150e-11 * T3 - 2.97727580e-15 * T4 + 4.83166880e+04 * invT) * 0.0384054074813734; // species 34: C2H5O result += y[34] * - (+1.46262349e+00 + 1.04751979e-02 * T - 3.13097250e-06 * T2 + + (+2.46262349e+00 + 1.04751979e-02 * T - 3.13097250e-06 * T2 + 3.91101567e-10 * T3 + 0.00000000e+00 * T4 - 3.83932658e+03 * invT) * 0.0221921395441735; // species 35: N-C3H7 result += y[35] * - (+6.70404050e+00 + 8.02077000e-03 * T - 1.76053223e-06 * T2 + + (+7.70404050e+00 + 8.02077000e-03 * T - 1.76053223e-06 * T2 + 1.90636007e-10 * T3 - 7.87069240e-15 * T4 + 8.29795310e+03 * invT) * 0.0232077792476038; // species 36: C2H6 result += y[36] * - (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * 0.0332557366145660; // species 37: C3H8 result += y[37] * - (+6.53413680e+00 + 9.43611950e-03 * T - 2.09061637e-06 * T2 + + (+7.53413680e+00 + 9.43611950e-03 * T - 2.09061637e-06 * T2 + 2.28689123e-10 * T3 - 9.56761380e-15 * T4 - 1.64675160e+04 * invT) * 0.0226772796335352; // species 38: C3H6 result += y[38] * - (-5.28302018e-01 + 1.44756535e-02 * T - 5.22006063e-06 * T2 + + (+4.71697982e-01 + 1.44756535e-02 * T - 5.22006063e-06 * T2 + 1.02860800e-09 * T3 - 8.46150282e-14 * T4 + 1.12603387e+03 * invT) * 0.0237636938285687; // species 39: C3H3 result += y[39] * - (+5.14915291e+00 + 4.67031583e-03 * T - 1.25018451e-06 * T2 + + (+6.14915291e+00 + 4.67031583e-03 * T - 1.25018451e-06 * T2 + 1.72539079e-10 * T3 - 9.21649988e-15 * T4 + 3.83854848e+04 * invT) * 0.0256036049875823; // species 40: P-C3H4 result += y[40] * - (+1.81460543e+00 + 9.27622480e-03 * T - 3.18342256e-06 * T2 + + (+2.81460543e+00 + 9.27622480e-03 * T - 3.18342256e-06 * T2 + 5.99878425e-10 * T3 - 4.74970514e-14 * T4 + 2.07010771e+04 * invT) * 0.0249594409085237; // species 41: A-C3H4 result += y[41] * - (+1.56128757e+00 + 9.75400640e-03 * T - 3.46871220e-06 * T2 + + (+2.56128757e+00 + 9.75400640e-03 * T - 3.46871220e-06 * T2 + 6.75412933e-10 * T3 - 5.50148658e-14 * T4 + 2.13894289e+04 * invT) * 0.0249594409085237; // species 42: S-C3H5 result += y[42] * - (+1.02509360e+00 + 1.17756625e-02 * T - 4.27515187e-06 * T2 + + (+2.02509360e+00 + 1.17756625e-02 * T - 4.27515187e-06 * T2 + 8.48948055e-10 * T3 - 7.03589448e-14 * T4 + 3.11812042e+04 * invT) * 0.0243468945535997; // species 43: N-C4H3 result += y[43] * - (+6.25330164e+00 + 5.97904230e-03 * T - 1.75571892e-06 * T2 + + (+7.25330164e+00 + 5.97904230e-03 * T - 1.75571892e-06 * T2 + 2.74954688e-10 * T3 - 1.76803350e-14 * T4 + 6.28977574e+04 * invT) * 0.0195817341583771; // species 44: C2H3CHO result += y[44] * - (+4.56154592e+00 + 8.96479185e-03 * T - 2.67821586e-06 * T2 + + (+5.56154592e+00 + 8.96479185e-03 * T - 2.67821586e-06 * T2 + 3.30738438e-10 * T3 + 0.00000000e+00 * T4 - 1.29035886e+04 * invT) * 0.0178367579908676; // species 45: A-C3H5 result += y[45] * - (+1.28794927e+00 + 1.18200788e-02 * T - 4.26304833e-06 * T2 + + (+2.28794927e+00 + 1.18200788e-02 * T - 4.26304833e-06 * T2 + 8.42096350e-10 * T3 - 6.94898898e-14 * T4 + 1.83033514e+04 * invT) * 0.0243468945535997; // species 46: C2O result += y[46] * - (+4.42468378e+00 + 9.26969725e-04 * T - 1.72644319e-07 * T2 + + (+5.42468378e+00 + 9.26969725e-04 * T - 1.72644319e-07 * T2 + 1.69411557e-11 * T3 - 7.06630474e-16 * T4 + 3.31537194e+04 * invT) * 0.0249868818870093; // species 47: C4H4 result += y[47] * - (+3.97237210e+00 + 9.65699520e-03 * T - 3.27065503e-06 * T2 + + (+4.97237210e+00 + 9.65699520e-03 * T - 3.27065503e-06 * T2 + 6.07512635e-10 * T3 - 4.74199476e-14 * T4 + 3.30561454e+04 * invT) * 0.0192027037406867; // species 48: C3H2 result += y[48] * - (+6.67920588e+00 + 1.92780413e-03 * T - 2.74476656e-07 * T2 - + (+7.67920588e+00 + 1.92780413e-03 * T - 2.74476656e-07 * T2 - 1.54527148e-11 * T3 + 5.86228404e-15 * T4 + 6.29136323e+04 * invT) * 0.0262818996557071; // species 49: C3H2O result += y[49] * - (+4.51551710e+00 + 6.01482820e-03 * T - 2.03019663e-06 * T2 + + (+5.51551710e+00 + 6.01482820e-03 * T - 2.03019663e-06 * T2 + 3.72165652e-10 * T3 - 2.85176948e-14 * T4 + 1.29567538e+04 * invT) * 0.0185020722320900; // species 50: C4H2 result += y[50] * - (+8.75839793e+00 + 1.89436611e-03 * T + 1.02047338e-07 * T2 - + (+9.75839793e+00 + 1.89436611e-03 * T + 1.02047338e-07 * T2 - 1.58413756e-10 * T3 + 2.25860064e-14 * T4 + 5.22698696e+04 * invT) * 0.0199760287654814; // species 51: I-C4H3 result += y[51] * - (+6.29283596e+00 + 6.08324745e-03 * T - 1.83641769e-06 * T2 + + (+7.29283596e+00 + 6.08324745e-03 * T - 1.83641769e-06 * T2 + 2.98228375e-10 * T3 - 2.00986184e-14 * T4 + 5.71961011e+04 * invT) * 0.0195817341583771; // species 52: T-C3H5 result += y[52] * - (+2.15893724e+00 + 1.02324668e-02 * T - 3.36492707e-06 * T2 + + (+3.15893724e+00 + 1.02324668e-02 * T - 3.36492707e-06 * T2 + 6.02893455e-10 * T3 - 4.53070324e-14 * T4 + 2.87351148e+04 * invT) * 0.0243468945535997; // species 53: C3H5O result += y[53] * - (+2.39074577e+00 + 1.20650810e-02 * T - 3.78836313e-06 * T2 + + (+3.39074577e+00 + 1.20650810e-02 * T - 3.78836313e-06 * T2 + 4.94752345e-10 * T3 + 0.00000000e+00 * T4 + 9.00757452e+03 * invT) * 0.0175217269414073; // species 54: C4H result += y[54] * - (+6.44964925e+00 + 2.61586587e-03 * T - 6.54467943e-07 * T2 + + (+7.44964925e+00 + 2.61586587e-03 * T - 6.54467943e-07 * T2 + 7.51669528e-11 * T3 - 2.32243092e-15 * T4 + 9.30052443e+04 * invT) * 0.0203865285819131; // species 55: C8H2 result += y[55] * - (+1.53586996e+01 + 5.42962975e-03 * T - 1.30551599e-06 * T2 + + (+1.63586996e+01 + 5.42962975e-03 * T - 1.30551599e-06 * T2 + 1.58526758e-10 * T3 - 7.60826312e-15 * T4 + 1.02366984e+05 * invT) * 0.0101932642909565; // species 56: C6H2 result += y[56] * - (+1.15328010e+01 + 4.38831605e-03 * T - 1.04432053e-06 * T2 + + (+1.25328010e+01 + 4.38831605e-03 * T - 1.04432053e-06 * T2 + 1.25929550e-10 * T3 - 6.01438420e-15 * T4 + 7.97843380e+04 * invT) * 0.0134985556545450; // species 57: C4H6 result += y[57] * - (-9.99531092e+00 + 3.00857534e-02 * T - 1.40019253e-05 * T2 + + (-8.99531092e+00 + 3.00857534e-02 * T - 1.40019253e-05 * T2 + 3.33325140e-09 * T3 - 3.14847380e-13 * T4 + 1.49296107e+04 * invT) * 0.0184870221104784; // species 58: N-C4H5 result += y[58] * - (+3.87674639e+00 + 1.13767150e-02 * T - 3.92382327e-06 * T2 + + (+4.87674639e+00 + 1.13767150e-02 * T - 3.92382327e-06 * T2 + 7.38128637e-10 * T3 - 5.82913132e-14 * T4 + 4.11081097e+04 * invT) * 0.0188380679677492; // species 59: I-C4H5 result += y[59] * - (+3.34643669e+00 + 1.22880720e-02 * T - 4.36512283e-06 * T2 + + (+4.34643669e+00 + 1.22880720e-02 * T - 4.36512283e-06 * T2 + 8.47120312e-10 * T3 - 6.87039266e-14 * T4 + 3.58709780e+04 * invT) * 0.0188380679677492; // species 60: A1 result += y[60] * - (-1.20624061e+00 + 2.32061220e-02 * T - 9.25511787e-06 * T2 + + (-2.06240612e-01 + 2.32061220e-02 * T - 9.25511787e-06 * T2 + 1.97227634e-09 * T3 - 1.72073052e-13 * T4 + 8.09883905e+03 * invT) * 0.0128018024937911; // species 61: N-C7H16 result += y[61] * - (+4.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + + (+5.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + 1.23431681e-09 * T3 + 0.00000000e+00 * T4 - 2.72533890e+04 * invT) * 0.0099795419390250; // species 62: C5H11 result += y[62] * - (+3.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + + (+4.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + 7.60311908e-10 * T3 + 0.00000000e+00 * T4 + 3.43475468e+03 * invT) * 0.0140561966743039; // species 63: P-C4H9 result += y[63] * - (+2.81812330e+00 + 1.70395244e-02 * T - 4.97118110e-06 * T2 + + (+3.81812330e+00 + 1.70395244e-02 * T - 4.97118110e-06 * T2 + 6.08013118e-10 * T3 + 0.00000000e+00 * T4 + 6.65901304e+03 * invT) * 0.0175082288675678; // species 64: C7H15 result += y[64] * - (+2.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + + (+3.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + 1.29354536e-09 * T3 + 0.00000000e+00 * T4 - 3.37018357e+03 * invT) * 0.0100809500287307; // species 65: P-C4H8 result += y[65] * - (+2.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + + (+3.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + 5.99360043e-10 * T3 + 0.00000000e+00 * T4 - 2.52177534e+03 * invT) * 0.0178227703714265; // species 66: C5H10 result += y[66] * - (+2.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + + (+3.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + 7.65388102e-10 * T3 + 0.00000000e+00 * T4 - 5.70112071e+03 * invT) * 0.0142582162971412; // species 67: C7H14 result += y[67] * - (+4.45858240e+00 + 2.93078813e-02 * T - 8.76964720e-06 * T2 + + (+5.45858240e+00 + 2.93078813e-02 * T - 8.76964720e-06 * T2 + 1.09504683e-09 * T3 + 0.00000000e+00 * T4 - 1.33463299e+04 * invT) * 0.0101844402122437; // species 68: C7H15O result += y[68] * - (+6.08994686e+00 + 3.16234273e-02 * T - 9.48738963e-06 * T2 + + (+7.08994686e+00 + 3.16234273e-02 * T - 9.48738963e-06 * T2 + 1.18579623e-09 * T3 + 0.00000000e+00 * T4 - 1.96708300e+04 * invT) * 0.0086808569742005; // species 69: C3H7CHO result += y[69] * - (+2.99143562e+00 + 1.76801297e-02 * T - 5.37657257e-06 * T2 + + (+3.99143562e+00 + 1.76801297e-02 * T - 5.37657257e-06 * T2 + 6.80257197e-10 * T3 + 0.00000000e+00 * T4 - 2.76351912e+04 * invT) * 0.0138682790852483; // species 70: C4H7 result += y[70] * - (+7.49073768e+00 + 9.55284870e-03 * T - 2.24790221e-06 * T2 + + (+8.49073768e+00 + 9.55284870e-03 * T - 2.24790221e-06 * T2 + 2.68358167e-10 * T3 - 1.27250367e-14 * T4 + 2.04659294e+04 * invT) * 0.0181488203266788; // species 71: C7H13 result += y[71] * - (+4.78335940e+00 + 2.80473858e-02 * T - 8.49517907e-06 * T2 + + (+5.78335940e+00 + 2.80473858e-02 * T - 8.49517907e-06 * T2 + 1.07237834e-09 * T3 + 0.00000000e+00 * T4 + 4.88852256e+03 * invT) * 0.0102900772784804; // species 72: C5H9 result += y[72] * - (+2.78447384e+00 + 1.96499757e-02 * T - 5.93368333e-06 * T2 + + (+3.78447384e+00 + 1.96499757e-02 * T - 5.93368333e-06 * T2 + 7.46485712e-10 * T3 + 0.00000000e+00 * T4 + 1.12889042e+04 * invT) * 0.0144661275623128; // species 73: C4H7O result += y[73] * - (+5.21920403e+00 + 1.55186555e-02 * T - 4.91383277e-06 * T2 + + (+6.21920403e+00 + 1.55186555e-02 * T - 4.91383277e-06 * T2 + 6.44514742e-10 * T3 + 0.00000000e+00 * T4 + 2.91790666e+03 * invT) * 0.0140648954275025; // species 74: N-C3H7O result += y[74] * - (+2.42509077e+00 + 1.46569606e-02 * T - 4.38194527e-06 * T2 + + (+3.42509077e+00 + 1.46569606e-02 * T - 4.38194527e-06 * T2 + 5.47000915e-10 * T3 + 0.00000000e+00 * T4 - 7.01563135e+03 * invT) * 0.0169239101001895; // species 75: I-C8H18 result += y[75] * - (+7.11399812e+00 + 3.59469073e-02 * T - 1.08572515e-05 * T2 + + (+8.11399812e+00 + 3.59469073e-02 * T - 1.08572515e-05 * T2 + 1.36609200e-09 * T3 + 0.00000000e+00 * T4 - 3.29583815e+04 * invT) * 0.0087541144337839; // species 76: Y-C7H15 result += y[76] * - (+1.64218915e+00 + 3.30616507e-02 * T - 1.00564725e-05 * T2 + + (+2.64218915e+00 + 3.30616507e-02 * T - 1.00564725e-05 * T2 + 1.26896539e-09 * T3 + 0.00000000e+00 * T4 - 6.15969086e+03 * invT) * 0.0100809500287307; // species 77: I-C4H8 result += y[77] * - (+1.86958571e+00 + 1.64824603e-02 * T - 4.88104033e-06 * T2 + + (+2.86958571e+00 + 1.64824603e-02 * T - 4.88104033e-06 * T2 + 6.04074228e-10 * T3 + 0.00000000e+00 * T4 - 4.22675236e+03 * invT) * 0.0178227703714265; // species 78: I-C3H7 result += y[78] * - (+7.06336900e+00 + 7.87244000e-03 * T - 1.72746400e-06 * T2 + + (+8.06336900e+00 + 7.87244000e-03 * T - 1.72746400e-06 * T2 + 1.86931125e-10 * T3 - 7.70884400e-15 * T4 + 5.31387100e+03 * invT) * 0.0232077792476038; // species 79: T-C4H9 result += y[79] * - (-2.58631603e+00 + 2.11173753e-02 * T - 6.44271080e-06 * T2 + + (-1.58631603e+00 + 2.11173753e-02 * T - 6.44271080e-06 * T2 + 8.14133765e-10 * T3 + 0.00000000e+00 * T4 + 4.56608047e+03 * invT) * 0.0175082288675678; // species 80: C-C8H17 result += y[80] * - (+4.37958758e+00 + 3.63998835e-02 * T - 1.11696659e-05 * T2 + + (+5.37958758e+00 + 3.63998835e-02 * T - 1.11696659e-05 * T2 + 1.42412168e-09 * T3 + 0.00000000e+00 * T4 - 1.02203872e+04 * invT) * 0.0088320497421041; // species 81: Y-C7H14 result += y[81] * - (+4.51949920e+00 + 2.91994107e-02 * T - 8.66953547e-06 * T2 + + (+5.51949920e+00 + 2.91994107e-02 * T - 8.66953547e-06 * T2 + 1.07295509e-09 * T3 + 0.00000000e+00 * T4 - 1.61420030e+04 * invT) * 0.0101844402122437; // species 82: D-C8H17O result += y[82] * - (+9.47914010e+00 + 3.45965196e-02 * T - 1.04618950e-05 * T2 + + (+1.04791401e+01 + 3.45965196e-02 * T - 1.04618950e-05 * T2 + 1.31870540e-09 * T3 + 0.00000000e+00 * T4 - 2.54260262e+04 * invT) * 0.0077385604729808; // species 83: CH3COCH3 result += y[83] * - (+6.29796974e+00 + 8.78284565e-03 * T - 2.10559355e-06 * T2 + + (+7.29796974e+00 + 8.78284565e-03 * T - 2.10559355e-06 * T2 + 2.55063883e-10 * T3 - 1.22180718e-14 * T4 - 2.95368927e+04 * invT) * 0.0172176308539945; // species 84: I-C4H7 result += y[84] * - (+3.86718299e+00 + 1.37705580e-02 * T - 3.99386733e-06 * T2 + + (+4.86718299e+00 + 1.37705580e-02 * T - 3.99386733e-06 * T2 + 4.84570495e-10 * T3 + 0.00000000e+00 * T4 + 1.34120718e+04 * invT) * 0.0181488203266788; // species 85: X-C7H13 result += y[85] * - (+3.05917970e+00 + 2.92133917e-02 * T - 8.83685540e-06 * T2 + + (+4.05917970e+00 + 2.92133917e-02 * T - 8.83685540e-06 * T2 + 1.11062484e-09 * T3 + 0.00000000e+00 * T4 + 1.47082184e+02 * invT) * 0.0102900772784804; // species 86: I-C3H5CHO result += y[86] * - (+6.19597854e+00 + 1.24978145e-02 * T - 3.68171107e-06 * T2 + + (+7.19597854e+00 + 1.24978145e-02 * T - 3.68171107e-06 * T2 + 4.52301075e-10 * T3 + 0.00000000e+00 * T4 - 1.72891601e+04 * invT) * 0.0142671669686550; // species 87: T-C4H9O result += y[87] * - (+5.29676884e+00 + 1.74474283e-02 * T - 5.10250397e-06 * T2 + + (+6.29676884e+00 + 1.74474283e-02 * T - 5.10250397e-06 * T2 + 6.23539407e-10 * T3 + 0.00000000e+00 * T4 - 1.53396915e+04 * invT) * 0.0136770840456815; // species 88: I-C4H7O result += y[88] * - (+3.69209202e+00 + 1.59142293e-02 * T - 4.88631303e-06 * T2 + + (+4.69209202e+00 + 1.59142293e-02 * T - 4.88631303e-06 * T2 + 6.25543413e-10 * T3 + 0.00000000e+00 * T4 + 4.11802116e+03 * invT) * 0.0140648954275025; // species 89: C5H4CH2 result += y[89] * - (+1.78194214e+00 + 2.03161008e-02 * T - 7.83431090e-06 * T2 + + (+2.78194214e+00 + 2.03161008e-02 * T - 7.83431090e-06 * T2 + 1.62764004e-09 * T3 - 1.39361817e-13 * T4 + 2.43155607e+04 * invT) * 0.0128018024937911; // species 90: A1- result += y[90] * - (+3.80163360e-01 + 2.02016004e-02 * T - 8.07502950e-06 * T2 + + (+1.38016336e+00 + 2.02016004e-02 * T - 8.07502950e-06 * T2 + 1.72180830e-09 * T3 - 1.50192160e-13 * T4 + 3.86973520e+04 * invT) * 0.0129691593390916; // species 91: A1C2H2 result += y[91] * - (+4.98044803e+00 + 2.34715873e-02 * T - 8.91261580e-06 * T2 + + (+5.98044803e+00 + 2.34715873e-02 * T - 8.91261580e-06 * T2 + 1.82444488e-09 * T3 - 1.54218606e-13 * T4 + 4.32864172e+04 * invT) * 0.0096951834328706; // species 92: A1C2H3 result += y[92] * - (-4.59445783e-01 + 3.08651181e-02 * T - 1.24649102e-05 * T2 + + (+5.40554217e-01 + 3.08651181e-02 * T - 1.24649102e-05 * T2 + 2.67616467e-09 * T3 - 2.34609968e-13 * T4 + 1.50413170e+04 * invT) * 0.0096013518703433; // species 93: A1C2H result += y[93] * - (+4.81520488e+00 + 2.20436466e-02 * T - 8.40179527e-06 * T2 + + (+5.81520488e+00 + 2.20436466e-02 * T - 8.40179527e-06 * T2 + 1.72568807e-09 * T3 - 1.46275782e-13 * T4 + 3.30271906e+04 * invT) * 0.0097908670791885; // species 94: A1C2H* result += y[94] * - (+6.23812069e+00 + 1.91906054e-02 * T - 7.29502437e-06 * T2 + + (+7.23812069e+00 + 1.91906054e-02 * T - 7.29502437e-06 * T2 + 1.49290312e-09 * T3 - 1.26070293e-13 * T4 + 6.49528135e+04 * invT) * 0.0098884581915988; // species 95: A1C2H3* result += y[95] * - (+2.90114779e+00 + 2.57947010e-02 * T - 1.01693507e-05 * T2 + + (+3.90114779e+00 + 2.57947010e-02 * T - 1.01693507e-05 * T2 + 2.13977724e-09 * T3 - 1.84609351e-13 * T4 + 4.59935428e+04 * invT) * 0.0096951834328706; // species 96: A2- result += y[96] * - (+2.22892303e+00 + 3.15632243e-02 * T - 1.26860794e-05 * T2 + + (+3.22892303e+00 + 3.15632243e-02 * T - 1.26860794e-05 * T2 + 2.71135172e-09 * T3 - 2.36685024e-13 * T4 + 4.78400840e+04 * invT) * 0.0078637371624491; // species 97: A2 result += y[97] * - (+7.68262750e-01 + 3.44571753e-02 * T - 1.38107392e-05 * T2 + + (+1.76826275e+00 + 3.44571753e-02 * T - 1.38107392e-05 * T2 + 2.94785772e-09 * T3 - 2.57194122e-13 * T4 + 1.45412795e+04 * invT) * 0.0078018942999360; // species 98: A2* result += y[98] * - (+2.29950506e+00 + 3.15066683e-02 * T - 1.26586694e-05 * T2 + + (+3.29950506e+00 + 3.15066683e-02 * T - 1.26586694e-05 * T2 + 2.70451890e-09 * T3 - 2.36015394e-13 * T4 + 4.76658373e+04 * invT) * 0.0078637371624491; // species 99: A2C2H2A result += y[99] * - (+7.53385239e+00 + 3.43771399e-02 * T - 1.33916700e-05 * T2 + + (+8.53385239e+00 + 3.43771399e-02 * T - 1.33916700e-05 * T2 + 2.78702865e-09 * T3 - 2.38124486e-13 * T4 + 5.27583345e+04 * invT) * 0.0065272447194590; // species 100: A2C2H2B result += y[100] * - (+6.59341132e+00 + 3.51388460e-02 * T - 1.36912519e-05 * T2 + + (+7.59341132e+00 + 3.51388460e-02 * T - 1.36912519e-05 * T2 + 2.85023082e-09 * T3 - 2.43721726e-13 * T4 + 5.29378620e+04 * invT) * 0.0065272447194590; // species 101: A2C2HA result += y[101] * - (+6.55690939e+00 + 3.35536637e-02 * T - 1.30965256e-05 * T2 + + (+7.55690939e+00 + 3.35536637e-02 * T - 1.30965256e-05 * T2 + 2.73699948e-09 * T3 - 2.34921860e-13 * T4 + 3.91372224e+04 * invT) * 0.0065704749139268; // species 102: A2C2HB result += y[102] * - (+6.63899557e+00 + 3.34667928e-02 * T - 1.30500037e-05 * T2 + + (+7.63899557e+00 + 3.34667928e-02 * T - 1.30500037e-05 * T2 + 2.72499707e-09 * T3 - 2.33731998e-13 * T4 + 3.92947046e+04 * invT) * 0.0065704749139268; // species 103: A2C2HA* result += y[103] * - (+7.88459555e+00 + 3.07883585e-02 * T - 1.20329594e-05 * T2 + + (+8.88459555e+00 + 3.07883585e-02 * T - 1.20329594e-05 * T2 + 2.51481775e-09 * T3 - 2.15735058e-13 * T4 + 7.36259656e+04 * invT) * 0.0066142815567373; // species 104: A2C2HB* result += y[104] * - (+7.88789581e+00 + 3.07752080e-02 * T - 1.20249504e-05 * T2 + + (+8.88789581e+00 + 3.07752080e-02 * T - 1.20249504e-05 * T2 + 2.51275178e-09 * T3 - 2.15535646e-13 * T4 + 7.39803629e+04 * invT) * 0.0066142815567373; // species 105: A2R5 result += y[105] * - (+2.65432884e+00 + 3.76323618e-02 * T - 1.51621650e-05 * T2 + + (+3.65432884e+00 + 3.76323618e-02 * T - 1.51621650e-05 * T2 + 3.24488352e-09 * T3 - 2.83461654e-13 * T4 + 2.65223472e+04 * invT) * 0.0065704749139268; // species 106: A2R5- result += y[106] * - (+3.90108932e+00 + 3.49465809e-02 * T - 1.41408620e-05 * T2 + + (+4.90108932e+00 + 3.49465809e-02 * T - 1.41408620e-05 * T2 + 3.03365740e-09 * T3 - 2.65367420e-13 * T4 + 5.94391140e+04 * invT) * 0.0066142815567373; // species 107: A2R5C2H2 result += y[107] * - (+6.80126948e+00 + 4.07307673e-02 * T - 1.62550125e-05 * T2 + + (+7.80126948e+00 + 4.07307673e-02 * T - 1.62550125e-05 * T2 + 3.45333605e-09 * T3 - 3.00000482e-13 * T4 + 6.50870635e+04 * invT) * 0.0056425129495672; // species 108: A2R5C2H result += y[108] * - (+8.29417050e+00 + 3.68848112e-02 * T - 1.45277531e-05 * T2 + + (+9.29417050e+00 + 3.68848112e-02 * T - 1.45277531e-05 * T2 + 3.05383987e-09 * T3 - 2.63098636e-13 * T4 + 5.14110057e+04 * invT) * 0.0056747891815819; // species 109: A2R5C2H* result += y[109] * - (+9.61174530e+00 + 3.41337752e-02 * T - 1.34734130e-05 * T2 + + (+1.06117453e+01 + 3.41337752e-02 * T - 1.34734130e-05 * T2 + 2.83431000e-09 * T3 - 2.44192732e-13 * T4 + 8.51154522e+04 * invT) * 0.0057074367901375; // species 110: P2 result += y[110] * - (+4.73686527e+00 + 3.77329723e-02 * T - 1.46228290e-05 * T2 + + (+5.73686527e+00 + 3.77329723e-02 * T - 1.46228290e-05 * T2 + 3.04040273e-09 * T3 - 2.60024582e-13 * T4 + 1.66022411e+04 * invT) * 0.0064845796695458; // species 111: P2- result += y[111] * - (+2.97670430e+00 + 3.89716035e-02 * T - 1.58160723e-05 * T2 + + (+3.97670430e+00 + 3.89716035e-02 * T - 1.58160723e-05 * T2 + 3.40940205e-09 * T3 - 2.99715664e-13 * T4 + 5.02964162e+04 * invT) * 0.0065272447194590; // species 112: A3- result += y[112] * - (+3.71264594e+00 + 4.33615001e-02 * T - 1.75337211e-05 * T2 + + (+4.71264594e+00 + 4.33615001e-02 * T - 1.75337211e-05 * T2 + 3.76148872e-09 * T3 - 3.29127952e-13 * T4 + 5.37939644e+04 * invT) * 0.0056425129495672; // species 113: A3 result += y[113] * - (+2.38725839e+00 + 4.60942802e-02 * T - 1.85762331e-05 * T2 + + (+3.38725839e+00 + 4.60942802e-02 * T - 1.85762331e-05 * T2 + 3.97809798e-09 * T3 - 3.47768516e-13 * T4 + 1.91061794e+04 * invT) * 0.0056106017931483; // species 114: A3* result += y[114] * - (+3.71264594e+00 + 4.33615001e-02 * T - 1.75337211e-05 * T2 + + (+4.71264594e+00 + 4.33615001e-02 * T - 1.75337211e-05 * T2 + 3.76148872e-09 * T3 - 3.29127952e-13 * T4 + 5.37939644e+04 * invT) * 0.0056425129495672; // species 115: A3R5- result += y[115] * - (+5.47777347e+00 + 4.66668858e-02 * T - 1.89542299e-05 * T2 + + (+6.47777347e+00 + 4.66668858e-02 * T - 1.89542299e-05 * T2 + 4.07616817e-09 * T3 - 3.57133286e-13 * T4 + 6.47489852e+04 * invT) * 0.0049689934806806; // species 116: A3R5 result += y[116] * - (+4.07024731e+00 + 4.94958652e-02 * T - 2.00466753e-05 * T2 + + (+5.07024731e+00 + 4.94958652e-02 * T - 2.00466753e-05 * T2 + 4.30511463e-09 * T3 - 3.76952302e-13 * T4 + 3.06528296e+04 * invT) * 0.0049442290957994; // species 117: A4 result += y[117] * - (+3.54060055e+00 + 4.99057604e-02 * T - 2.02125434e-05 * T2 + + (+4.54060055e+00 + 4.99057604e-02 * T - 2.02125434e-05 * T2 + 4.33937548e-09 * T3 - 3.79804636e-13 * T4 + 2.12755890e+04 * invT) * 0.0049442290957994; // species 118: A4- result += y[118] * - (+4.85098138e+00 + 4.71615553e-02 * T - 1.91632717e-05 * T2 + + (+5.85098138e+00 + 4.71615553e-02 * T - 1.91632717e-05 * T2 + 4.12147133e-09 * T3 - 3.61083018e-13 * T4 + 5.89572568e+04 * invT) * 0.0049689934806806; // species 119: A4R5 result += y[119] * - (+5.20190827e+00 + 5.33281375e-02 * T - 2.16943100e-05 * T2 + + (+6.20190827e+00 + 5.33281375e-02 * T - 2.16943100e-05 * T2 + 4.66940325e-09 * T3 - 4.09294700e-13 * T4 + 3.34439422e+04 * invT) * 0.0044193425785980; // species 120: FLTN result += y[120] * - (+3.54792547e+00 + 4.99994870e-02 * T - 2.02900657e-05 * T2 + + (+4.54792547e+00 + 4.99994870e-02 * T - 2.02900657e-05 * T2 + 4.36322555e-09 * T3 - 3.82399156e-13 * T4 + 2.54780117e+04 * invT) * 0.0049442290957994; // species 121: C5H6 result += y[121] * - (-7.69462538e-01 + 2.04785913e-02 * T - 8.05296527e-06 * T2 + + (+2.30537462e-01 + 2.04785913e-02 * T - 8.05296527e-06 * T2 + 1.69940870e-09 * T3 - 1.47274884e-13 * T4 + 1.43779465e+04 * invT) * 0.0151279064490265; // species 122: C5H5 result += y[122] * - (+3.21464919e+00 + 1.35917364e-02 * T - 4.43910697e-06 * T2 + + (+4.21464919e+00 + 1.35917364e-02 * T - 4.43910697e-06 * T2 + 7.72450297e-10 * T3 - 5.55759746e-14 * T4 + 2.88952416e+04 * invT) * 0.0153621629925494; // species 123: T-C5H5O result += y[123] * - (+1.16065350e+01 + 8.37353350e-03 * T - 2.03658623e-06 * T2 + + (+1.26065350e+01 + 8.37353350e-03 * T - 2.03658623e-06 * T2 + 2.49186440e-10 * T3 - 1.20223668e-14 * T4 + 1.41146570e+03 * invT) * 0.0123313685352800; // species 124: C5H4O result += y[124] * - (+3.25344911e+00 + 1.56819909e-02 * T - 6.09546950e-06 * T2 + + (+4.25344911e+00 + 1.56819909e-02 * T - 6.09546950e-06 * T2 + 1.27102091e-09 * T3 - 1.08969098e-13 * T4 + 3.87579835e+03 * invT) * 0.0124865769298005; // species 125: S-C5H5O result += y[125] * - (+7.54053120e+00 + 1.14947550e-02 * T - 3.18125210e-06 * T2 + + (+8.54053120e+00 + 1.14947550e-02 * T - 3.18125210e-06 * T2 + 4.26540300e-10 * T3 - 1.94918720e-14 * T4 + 2.22636990e+04 * invT) * 0.0123313685352800; // species 126: C9H8 result += y[126] * - (+1.54598020e-01 + 3.27112098e-02 * T - 1.30835036e-05 * T2 + + (+1.15459802e+00 + 3.27112098e-02 * T - 1.30835036e-05 * T2 + 2.78922102e-09 * T3 - 2.43185350e-13 * T4 + 1.68166108e+04 * invT) * 0.0086085930976301; // species 127: C9H7 result += y[127] * - (+2.65597547e+00 + 2.87404231e-02 * T - 1.14290200e-05 * T2 + + (+3.65597547e+00 + 2.87404231e-02 * T - 1.14290200e-05 * T2 + 2.42569698e-09 * T3 - 2.10772824e-13 * T4 + 3.06843457e+04 * invT) * 0.0086839477226347; // species 128: A1CH2 result += y[128] * - (+2.30049696e+00 + 2.40027670e-02 * T - 9.28143407e-06 * T2 + + (+3.30049696e+00 + 2.40027670e-02 * T - 9.28143407e-06 * T2 + 1.93092839e-09 * T3 - 1.65430827e-13 * T4 + 2.17498572e+04 * invT) * 0.0109729735661067; // species 129: C9H6O result += y[129] * - (+3.65659248e+00 + 2.85027911e-02 * T - 1.14391400e-05 * T2 + + (+4.65659248e+00 + 2.85027911e-02 * T - 1.14391400e-05 * T2 + 2.44044361e-09 * T3 - 2.12668074e-13 * T4 + 4.57857140e+03 * invT) * 0.0076836783304904; // species 130: O-C6H4 result += y[130] * - (+1.98618725e+00 + 1.68818922e-02 * T - 6.67461303e-06 * T2 + + (+2.98618725e+00 + 1.68818922e-02 * T - 6.67461303e-06 * T2 + 1.40963421e-09 * T3 - 1.22000829e-13 * T4 + 5.12231321e+04 * invT) * 0.0131409498278536; // species 131: A1CH3 result += y[131] * - (-2.01117220e+00 + 2.92650956e-02 * T - 1.15865023e-05 * T2 + + (-1.01117220e+00 + 2.92650956e-02 * T - 1.15865023e-05 * T2 + 2.45545248e-09 * T3 - 2.13361740e-13 * T4 + 3.99363395e+03 * invT) * 0.0108529319195581; // species 132: A1OH result += y[132] * - (-6.68481500e-02 + 2.53298752e-02 * T - 1.05872946e-05 * T2 + + (+9.33151850e-01 + 2.53298752e-02 * T - 1.05872946e-05 * T2 + 2.34389723e-09 * T3 - 2.10588162e-13 * T4 - 1.37575260e+04 * invT) * 0.0106255246352789; // species 133: HOA1CH3 result += y[133] * - (-1.06717223e+00 + 3.15933480e-02 * T - 1.30255983e-05 * T2 + + (-6.71722270e-02 + 3.15933480e-02 * T - 1.30255983e-05 * T2 + 2.85416352e-09 * T3 - 2.54530110e-13 * T4 - 1.78554350e+04 * invT) * 0.0092472720547439; // species 134: OA1CH3 result += y[134] * - (+3.14521668e+00 + 2.51392063e-02 * T - 9.69283660e-06 * T2 + + (+4.14521668e+00 + 2.51392063e-02 * T - 9.69283660e-06 * T2 + 2.00710898e-09 * T3 - 1.71158850e-13 * T4 - 1.22524065e+03 * invT) * 0.0093342792069596; // species 135: A1CH2O result += y[135] * - (+1.07930551e+00 + 2.76359457e-02 * T - 1.10434375e-05 * T2 + + (+2.07930551e+00 + 2.76359457e-02 * T - 1.10434375e-05 * T2 + 2.35169868e-09 * T3 - 2.04829704e-13 * T4 + 1.17599254e+04 * invT) * 0.0093342792069596; // species 136: A1CH2OH result += y[136] * - (+1.41623145e+01 + 1.34685184e-02 * T - 3.26763210e-06 * T2 + + (+1.51623145e+01 + 1.34685184e-02 * T - 3.26763210e-06 * T2 + 3.98205190e-10 * T3 - 1.91421567e-14 * T4 - 1.88226234e+04 * invT) * 0.0092472720547439; // species 137: A1CHO result += y[137] * - (+8.73557560e-01 + 2.63115775e-02 * T - 1.05881654e-05 * T2 + + (+1.87355756e+00 + 2.63115775e-02 * T - 1.05881654e-05 * T2 + 2.26600767e-09 * T3 - 1.98061225e-13 * T4 - 7.23603865e+03 * invT) * 0.0094229392031963; // species 138: A1O result += y[138] * - (+2.39256520e+00 + 2.08689845e-02 * T - 8.32789277e-06 * T2 + + (+3.39256520e+00 + 2.08689845e-02 * T - 8.32789277e-06 * T2 + 1.77206751e-09 * T3 - 1.54268601e-13 * T4 + 3.60336039e+03 * invT) * 0.0107405617313786; // species 139: A1CH3* result += y[139] * - (-4.80219178e-01 + 2.63109877e-02 * T - 1.04327811e-05 * T2 + + (+5.19780822e-01 + 2.63109877e-02 * T - 1.04327811e-05 * T2 + 2.21204344e-09 * T3 - 1.92250440e-13 * T4 + 3.45681510e+04 * invT) * 0.0109729735661067; // species 140: A1C2H4 result += y[140] * - (+1.51326962e+01 + 1.41452137e-02 * T - 3.39339587e-06 * T2 + + (+1.61326962e+01 + 1.41452137e-02 * T - 3.39339587e-06 * T2 + 4.10441592e-10 * T3 - 1.96275066e-14 * T4 + 2.08791061e+04 * invT) * 0.0095093191327501; // species 141: A1C2H5 result += y[141] * - (+1.46901336e+01 + 1.61831537e-02 * T - 3.89548593e-06 * T2 + + (+1.56901336e+01 + 1.61831537e-02 * T - 3.89548593e-06 * T2 + 4.72473905e-10 * T3 - 2.26403582e-14 * T4 - 4.38669907e+03 * invT) * 0.0094190339838746; // species 142: C8H9O2 result += y[142] * - (+7.49467270e-01 + 3.66934387e-02 * T - 1.47880348e-05 * T2 + + (+1.74946727e+00 + 3.66934387e-02 * T - 1.47880348e-05 * T2 + 3.17289810e-09 * T3 - 2.78067684e-13 * T4 + 1.71120874e+04 * invT) * 0.0072908616340279; // species 143: C8H8OOH result += y[143] * - (+7.49467270e-01 + 3.66934387e-02 * T - 1.47880348e-05 * T2 + + (+1.74946727e+00 + 3.66934387e-02 * T - 1.47880348e-05 * T2 + 3.17289810e-09 * T3 - 2.78067684e-13 * T4 + 1.71120874e+04 * invT) * 0.0072908616340279; // species 144: OC8H7OOH result += y[144] * - (+4.90515216e+00 + 3.35364725e-02 * T - 1.34427129e-05 * T2 + + (+5.90515216e+00 + 3.35364725e-02 * T - 1.34427129e-05 * T2 + 2.87414260e-09 * T3 - 2.51281962e-13 * T4 - 2.17516302e+04 * invT) * 0.0065725045843219; // species 145: A1CH3CH3 result += y[145] * - (-2.95577967e+00 + 3.54776361e-02 * T - 1.39991811e-05 * T2 + + (-1.95577967e+00 + 3.54776361e-02 * T - 1.39991811e-05 * T2 + 2.95930647e-09 * T3 - 2.56679432e-13 * T4 - 6.91883225e+01 * invT) * 0.0094190339838746; // species 146: A1CH3CH2 result += y[146] * - (+1.36833258e+00 + 3.01967514e-02 * T - 1.16835702e-05 * T2 + + (+2.36833258e+00 + 3.01967514e-02 * T - 1.16835702e-05 * T2 + 2.43202571e-09 * T3 - 2.08472266e-13 * T4 + 1.76344521e+04 * invT) * 0.0095093191327501; // species 147: A1CH3CHO result += y[147] * - (-7.79406210e-02 + 3.25311564e-02 * T - 1.30067510e-05 * T2 + + (+9.22059379e-01 + 3.25311564e-02 * T - 1.30067510e-05 * T2 + 2.77167152e-09 * T3 - 2.41572622e-13 * T4 - 1.13895901e+04 * invT) * 0.0083228604006625; // species 148: A2CH3 result += y[148] * - (+4.35531660e-01 + 4.06226654e-02 * T - 1.61966967e-05 * T2 + + (+1.43553166e+00 + 4.06226654e-02 * T - 1.61966967e-05 * T2 + 3.44489735e-09 * T3 - 2.99849226e-13 * T4 + 1.04031044e+04 * invT) * 0.0070322993509188; // species 149: A1CHOCH2 result += y[149] * - (+4.25955102e+00 + 2.72439788e-02 * T - 1.06895200e-05 * T2 + + (+5.25955102e+00 + 2.72439788e-02 * T - 1.06895200e-05 * T2 + 2.24419442e-09 * T3 - 1.93360743e-13 * T4 + 6.61511721e+03 * invT) * 0.0083932753078234; // species 150: A1CHOCHO result += y[150] * - (+2.92023646e+00 + 2.95004798e-02 * T - 1.19741621e-05 * T2 + + (+3.92023646e+00 + 2.95004798e-02 * T - 1.19741621e-05 * T2 + 2.57441813e-09 * T3 - 2.25560976e-13 * T4 - 2.20802686e+04 * invT) * 0.0074552313358284; // species 151: A2OH result += y[151] * - (+1.98930252e+01 + 1.55280033e-02 * T - 3.81358540e-06 * T2 + + (+2.08930252e+01 + 1.55280033e-02 * T - 3.81358540e-06 * T2 + 4.69682165e-10 * T3 - 2.27647762e-14 * T4 - 1.35886443e+04 * invT) * 0.0069361114771837; // species 152: A2CH2 result += y[152] * - (+3.97463689e+00 + 3.55734585e-02 * T - 1.40082277e-05 * T2 + + (+4.97463689e+00 + 3.55734585e-02 * T - 1.40082277e-05 * T2 + 2.95063847e-09 * T3 - 2.54923676e-13 * T4 + 2.96267836e+04 * invT) * 0.0070825040901461; // species 153: A2CH2O result += y[153] * - (+2.88859655e+00 + 3.90441740e-02 * T - 1.56825396e-05 * T2 + + (+3.88859655e+00 + 3.90441740e-02 * T - 1.56825396e-05 * T2 + 3.34906190e-09 * T3 - 2.92138322e-13 * T4 + 2.16424127e+04 * invT) * 0.0063616469031503; // species 154: A2CHO result += y[154] * - (-1.55579219e+00 + 4.36874222e-02 * T - 1.87272784e-05 * T2 + + (-5.55792190e-01 + 4.36874222e-02 * T - 1.87272784e-05 * T2 + 4.18083215e-09 * T3 - 3.76185702e-13 * T4 + 1.03455228e+03 * invT) * 0.0064027045023818; // species 155: A2O result += y[155] * - (+2.00591364e+01 + 1.41281535e-02 * T - 3.44428953e-06 * T2 + + (+2.10591364e+01 + 1.41281535e-02 * T - 3.44428953e-06 * T2 + 4.22167585e-10 * T3 - 2.03949534e-14 * T4 + 4.09143507e+03 * invT) * 0.0069849474382705; // species 156: OC6H4O result += y[156] * - (+4.70290193e+00 + 1.92522500e-02 * T - 7.62482393e-06 * T2 + + (+5.70290193e+00 + 1.92522500e-02 * T - 7.62482393e-06 * T2 + 1.60822969e-09 * T3 - 1.38851568e-13 * T4 - 1.40768967e+04 * invT) * 0.0092510361160450; // species 157: N2 result += y[157] * - (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; } @@ -17238,28067 +16270,29035 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 21: AR result += y[21] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * 0.0250312891113892; const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[158]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[158]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 158; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - sbml = result * 8.31446261815324e+07; + ubml = result * RT; } -// get mixture entropy in mass units +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[158]; // temporary storage - amrex::Real x[158]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 158; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (1.008000 * YOW); - x[1] = y[1] / (31.998000 * YOW); - x[2] = y[2] / (15.999000 * YOW); - x[3] = y[3] / (17.007000 * YOW); - x[4] = y[4] / (2.016000 * YOW); - x[5] = y[5] / (18.015000 * YOW); - x[6] = y[6] / (44.009000 * YOW); - x[7] = y[7] / (33.006000 * YOW); - x[8] = y[8] / (34.014000 * YOW); - x[9] = y[9] / (28.010000 * YOW); - x[10] = y[10] / (29.018000 * YOW); - x[11] = y[11] / (12.011000 * YOW); - x[12] = y[12] / (13.019000 * YOW); - x[13] = y[13] / (14.027000 * YOW); - x[14] = y[14] / (15.035000 * YOW); - x[15] = y[15] / (30.026000 * YOW); - x[16] = y[16] / (41.029000 * YOW); - x[17] = y[17] / (25.030000 * YOW); - x[18] = y[18] / (42.037000 * YOW); - x[19] = y[19] / (26.038000 * YOW); - x[20] = y[20] / (14.027000 * YOW); - x[21] = y[21] / (39.950000 * YOW); - x[22] = y[22] / (32.042000 * YOW); - x[23] = y[23] / (31.034000 * YOW); - x[24] = y[24] / (31.034000 * YOW); - x[25] = y[25] / (16.043000 * YOW); - x[26] = y[26] / (47.033000 * YOW); - x[27] = y[27] / (27.046000 * YOW); - x[28] = y[28] / (28.054000 * YOW); - x[29] = y[29] / (29.062000 * YOW); - x[30] = y[30] / (42.037000 * YOW); - x[31] = y[31] / (43.045000 * YOW); - x[32] = y[32] / (44.053000 * YOW); - x[33] = y[33] / (26.038000 * YOW); - x[34] = y[34] / (45.061000 * YOW); - x[35] = y[35] / (43.089000 * YOW); - x[36] = y[36] / (30.070000 * YOW); - x[37] = y[37] / (44.097000 * YOW); - x[38] = y[38] / (42.081000 * YOW); - x[39] = y[39] / (39.057000 * YOW); - x[40] = y[40] / (40.065000 * YOW); - x[41] = y[41] / (40.065000 * YOW); - x[42] = y[42] / (41.073000 * YOW); - x[43] = y[43] / (51.068000 * YOW); - x[44] = y[44] / (56.064000 * YOW); - x[45] = y[45] / (41.073000 * YOW); - x[46] = y[46] / (40.021000 * YOW); - x[47] = y[47] / (52.076000 * YOW); - x[48] = y[48] / (38.049000 * YOW); - x[49] = y[49] / (54.048000 * YOW); - x[50] = y[50] / (50.060000 * YOW); - x[51] = y[51] / (51.068000 * YOW); - x[52] = y[52] / (41.073000 * YOW); - x[53] = y[53] / (57.072000 * YOW); - x[54] = y[54] / (49.052000 * YOW); - x[55] = y[55] / (98.104000 * YOW); - x[56] = y[56] / (74.082000 * YOW); - x[57] = y[57] / (54.092000 * YOW); - x[58] = y[58] / (53.084000 * YOW); - x[59] = y[59] / (53.084000 * YOW); - x[60] = y[60] / (78.114000 * YOW); - x[61] = y[61] / (100.205000 * YOW); - x[62] = y[62] / (71.143000 * YOW); - x[63] = y[63] / (57.116000 * YOW); - x[64] = y[64] / (99.197000 * YOW); - x[65] = y[65] / (56.108000 * YOW); - x[66] = y[66] / (70.135000 * YOW); - x[67] = y[67] / (98.189000 * YOW); - x[68] = y[68] / (115.196000 * YOW); - x[69] = y[69] / (72.107000 * YOW); - x[70] = y[70] / (55.100000 * YOW); - x[71] = y[71] / (97.181000 * YOW); - x[72] = y[72] / (69.127000 * YOW); - x[73] = y[73] / (71.099000 * YOW); - x[74] = y[74] / (59.088000 * YOW); - x[75] = y[75] / (114.232000 * YOW); - x[76] = y[76] / (99.197000 * YOW); - x[77] = y[77] / (56.108000 * YOW); - x[78] = y[78] / (43.089000 * YOW); - x[79] = y[79] / (57.116000 * YOW); - x[80] = y[80] / (113.224000 * YOW); - x[81] = y[81] / (98.189000 * YOW); - x[82] = y[82] / (129.223000 * YOW); - x[83] = y[83] / (58.080000 * YOW); - x[84] = y[84] / (55.100000 * YOW); - x[85] = y[85] / (97.181000 * YOW); - x[86] = y[86] / (70.091000 * YOW); - x[87] = y[87] / (73.115000 * YOW); - x[88] = y[88] / (71.099000 * YOW); - x[89] = y[89] / (78.114000 * YOW); - x[90] = y[90] / (77.106000 * YOW); - x[91] = y[91] / (103.144000 * YOW); - x[92] = y[92] / (104.152000 * YOW); - x[93] = y[93] / (102.136000 * YOW); - x[94] = y[94] / (101.128000 * YOW); - x[95] = y[95] / (103.144000 * YOW); - x[96] = y[96] / (127.166000 * YOW); - x[97] = y[97] / (128.174000 * YOW); - x[98] = y[98] / (127.166000 * YOW); - x[99] = y[99] / (153.204000 * YOW); - x[100] = y[100] / (153.204000 * YOW); - x[101] = y[101] / (152.196000 * YOW); - x[102] = y[102] / (152.196000 * YOW); - x[103] = y[103] / (151.188000 * YOW); - x[104] = y[104] / (151.188000 * YOW); - x[105] = y[105] / (152.196000 * YOW); - x[106] = y[106] / (151.188000 * YOW); - x[107] = y[107] / (177.226000 * YOW); - x[108] = y[108] / (176.218000 * YOW); - x[109] = y[109] / (175.210000 * YOW); - x[110] = y[110] / (154.212000 * YOW); - x[111] = y[111] / (153.204000 * YOW); - x[112] = y[112] / (177.226000 * YOW); - x[113] = y[113] / (178.234000 * YOW); - x[114] = y[114] / (177.226000 * YOW); - x[115] = y[115] / (201.248000 * YOW); - x[116] = y[116] / (202.256000 * YOW); - x[117] = y[117] / (202.256000 * YOW); - x[118] = y[118] / (201.248000 * YOW); - x[119] = y[119] / (226.278000 * YOW); - x[120] = y[120] / (202.256000 * YOW); - x[121] = y[121] / (66.103000 * YOW); - x[122] = y[122] / (65.095000 * YOW); - x[123] = y[123] / (81.094000 * YOW); - x[124] = y[124] / (80.086000 * YOW); - x[125] = y[125] / (81.094000 * YOW); - x[126] = y[126] / (116.163000 * YOW); - x[127] = y[127] / (115.155000 * YOW); - x[128] = y[128] / (91.133000 * YOW); - x[129] = y[129] / (130.146000 * YOW); - x[130] = y[130] / (76.098000 * YOW); - x[131] = y[131] / (92.141000 * YOW); - x[132] = y[132] / (94.113000 * YOW); - x[133] = y[133] / (108.140000 * YOW); - x[134] = y[134] / (107.132000 * YOW); - x[135] = y[135] / (107.132000 * YOW); - x[136] = y[136] / (108.140000 * YOW); - x[137] = y[137] / (106.124000 * YOW); - x[138] = y[138] / (93.105000 * YOW); - x[139] = y[139] / (91.133000 * YOW); - x[140] = y[140] / (105.160000 * YOW); - x[141] = y[141] / (106.168000 * YOW); - x[142] = y[142] / (137.158000 * YOW); - x[143] = y[143] / (137.158000 * YOW); - x[144] = y[144] / (152.149000 * YOW); - x[145] = y[145] / (106.168000 * YOW); - x[146] = y[146] / (105.160000 * YOW); - x[147] = y[147] / (120.151000 * YOW); - x[148] = y[148] / (142.201000 * YOW); - x[149] = y[149] / (119.143000 * YOW); - x[150] = y[150] / (134.134000 * YOW); - x[151] = y[151] / (144.173000 * YOW); - x[152] = y[152] / (141.193000 * YOW); - x[153] = y[153] / (157.192000 * YOW); - x[154] = y[154] / (156.184000 * YOW); - x[155] = y[155] / (143.165000 * YOW); - x[156] = y[156] / (108.096000 * YOW); - x[157] = y[157] / (28.014000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 158; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); - } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; -} - -// get temperature given internal energy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; - } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); - } - for (int i = 0; i < maxiter; ++i) { - CKUBMS(t1, y, e1); - CKCVBS(t1, y, cv); - dt = (e - e1) / cv; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} - -// get temperature given enthalpy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_HY( - const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real h1, hmin, hmax, cp, t1, dt; - CKHBMS(tmin, y, hmin); - CKHBMS(tmax, y, hmax); - if (h < hmin) { - // Linear Extrapolation below tmin - CKCPBS(tmin, y, cp); - t = tmin - (hmin - h) / cp; - ierr = 1; - return; - } - if (h > hmax) { - // Linear Extrapolation above tmax - CKCPBS(tmax, y, cp); - t = tmax - (hmax - h) / cp; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); - } - for (int i = 0; i < maxiter; ++i) { - CKHBMS(t1, y, h1); - CKCPBS(t1, y, cp); - dt = (h - h1) / cp; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} - -// Compute P = rhoRT/W(x) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPX( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& P) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 1.008000; // H - XW += x[1] * 31.998000; // O2 - XW += x[2] * 15.999000; // O - XW += x[3] * 17.007000; // OH - XW += x[4] * 2.016000; // H2 - XW += x[5] * 18.015000; // H2O - XW += x[6] * 44.009000; // CO2 - XW += x[7] * 33.006000; // HO2 - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 28.010000; // CO - XW += x[10] * 29.018000; // HCO - XW += x[11] * 12.011000; // C - XW += x[12] * 13.019000; // CH - XW += x[13] * 14.027000; // T-CH2 - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 30.026000; // CH2O - XW += x[16] * 41.029000; // HCCO - XW += x[17] * 25.030000; // C2H - XW += x[18] * 42.037000; // CH2CO - XW += x[19] * 26.038000; // C2H2 - XW += x[20] * 14.027000; // S-CH2 - XW += x[21] * 39.950000; // AR - XW += x[22] * 32.042000; // CH3OH - XW += x[23] * 31.034000; // CH2OH - XW += x[24] * 31.034000; // CH3O - XW += x[25] * 16.043000; // CH4 - XW += x[26] * 47.033000; // CH3O2 - XW += x[27] * 27.046000; // C2H3 - XW += x[28] * 28.054000; // C2H4 - XW += x[29] * 29.062000; // C2H5 - XW += x[30] * 42.037000; // HCCOH - XW += x[31] * 43.045000; // CH2CHO - XW += x[32] * 44.053000; // CH3CHO - XW += x[33] * 26.038000; // H2C2 - XW += x[34] * 45.061000; // C2H5O - XW += x[35] * 43.089000; // N-C3H7 - XW += x[36] * 30.070000; // C2H6 - XW += x[37] * 44.097000; // C3H8 - XW += x[38] * 42.081000; // C3H6 - XW += x[39] * 39.057000; // C3H3 - XW += x[40] * 40.065000; // P-C3H4 - XW += x[41] * 40.065000; // A-C3H4 - XW += x[42] * 41.073000; // S-C3H5 - XW += x[43] * 51.068000; // N-C4H3 - XW += x[44] * 56.064000; // C2H3CHO - XW += x[45] * 41.073000; // A-C3H5 - XW += x[46] * 40.021000; // C2O - XW += x[47] * 52.076000; // C4H4 - XW += x[48] * 38.049000; // C3H2 - XW += x[49] * 54.048000; // C3H2O - XW += x[50] * 50.060000; // C4H2 - XW += x[51] * 51.068000; // I-C4H3 - XW += x[52] * 41.073000; // T-C3H5 - XW += x[53] * 57.072000; // C3H5O - XW += x[54] * 49.052000; // C4H - XW += x[55] * 98.104000; // C8H2 - XW += x[56] * 74.082000; // C6H2 - XW += x[57] * 54.092000; // C4H6 - XW += x[58] * 53.084000; // N-C4H5 - XW += x[59] * 53.084000; // I-C4H5 - XW += x[60] * 78.114000; // A1 - XW += x[61] * 100.205000; // N-C7H16 - XW += x[62] * 71.143000; // C5H11 - XW += x[63] * 57.116000; // P-C4H9 - XW += x[64] * 99.197000; // C7H15 - XW += x[65] * 56.108000; // P-C4H8 - XW += x[66] * 70.135000; // C5H10 - XW += x[67] * 98.189000; // C7H14 - XW += x[68] * 115.196000; // C7H15O - XW += x[69] * 72.107000; // C3H7CHO - XW += x[70] * 55.100000; // C4H7 - XW += x[71] * 97.181000; // C7H13 - XW += x[72] * 69.127000; // C5H9 - XW += x[73] * 71.099000; // C4H7O - XW += x[74] * 59.088000; // N-C3H7O - XW += x[75] * 114.232000; // I-C8H18 - XW += x[76] * 99.197000; // Y-C7H15 - XW += x[77] * 56.108000; // I-C4H8 - XW += x[78] * 43.089000; // I-C3H7 - XW += x[79] * 57.116000; // T-C4H9 - XW += x[80] * 113.224000; // C-C8H17 - XW += x[81] * 98.189000; // Y-C7H14 - XW += x[82] * 129.223000; // D-C8H17O - XW += x[83] * 58.080000; // CH3COCH3 - XW += x[84] * 55.100000; // I-C4H7 - XW += x[85] * 97.181000; // X-C7H13 - XW += x[86] * 70.091000; // I-C3H5CHO - XW += x[87] * 73.115000; // T-C4H9O - XW += x[88] * 71.099000; // I-C4H7O - XW += x[89] * 78.114000; // C5H4CH2 - XW += x[90] * 77.106000; // A1- - XW += x[91] * 103.144000; // A1C2H2 - XW += x[92] * 104.152000; // A1C2H3 - XW += x[93] * 102.136000; // A1C2H - XW += x[94] * 101.128000; // A1C2H* - XW += x[95] * 103.144000; // A1C2H3* - XW += x[96] * 127.166000; // A2- - XW += x[97] * 128.174000; // A2 - XW += x[98] * 127.166000; // A2* - XW += x[99] * 153.204000; // A2C2H2A - XW += x[100] * 153.204000; // A2C2H2B - XW += x[101] * 152.196000; // A2C2HA - XW += x[102] * 152.196000; // A2C2HB - XW += x[103] * 151.188000; // A2C2HA* - XW += x[104] * 151.188000; // A2C2HB* - XW += x[105] * 152.196000; // A2R5 - XW += x[106] * 151.188000; // A2R5- - XW += x[107] * 177.226000; // A2R5C2H2 - XW += x[108] * 176.218000; // A2R5C2H - XW += x[109] * 175.210000; // A2R5C2H* - XW += x[110] * 154.212000; // P2 - XW += x[111] * 153.204000; // P2- - XW += x[112] * 177.226000; // A3- - XW += x[113] * 178.234000; // A3 - XW += x[114] * 177.226000; // A3* - XW += x[115] * 201.248000; // A3R5- - XW += x[116] * 202.256000; // A3R5 - XW += x[117] * 202.256000; // A4 - XW += x[118] * 201.248000; // A4- - XW += x[119] * 226.278000; // A4R5 - XW += x[120] * 202.256000; // FLTN - XW += x[121] * 66.103000; // C5H6 - XW += x[122] * 65.095000; // C5H5 - XW += x[123] * 81.094000; // T-C5H5O - XW += x[124] * 80.086000; // C5H4O - XW += x[125] * 81.094000; // S-C5H5O - XW += x[126] * 116.163000; // C9H8 - XW += x[127] * 115.155000; // C9H7 - XW += x[128] * 91.133000; // A1CH2 - XW += x[129] * 130.146000; // C9H6O - XW += x[130] * 76.098000; // O-C6H4 - XW += x[131] * 92.141000; // A1CH3 - XW += x[132] * 94.113000; // A1OH - XW += x[133] * 108.140000; // HOA1CH3 - XW += x[134] * 107.132000; // OA1CH3 - XW += x[135] * 107.132000; // A1CH2O - XW += x[136] * 108.140000; // A1CH2OH - XW += x[137] * 106.124000; // A1CHO - XW += x[138] * 93.105000; // A1O - XW += x[139] * 91.133000; // A1CH3* - XW += x[140] * 105.160000; // A1C2H4 - XW += x[141] * 106.168000; // A1C2H5 - XW += x[142] * 137.158000; // C8H9O2 - XW += x[143] * 137.158000; // C8H8OOH - XW += x[144] * 152.149000; // OC8H7OOH - XW += x[145] * 106.168000; // A1CH3CH3 - XW += x[146] * 105.160000; // A1CH3CH2 - XW += x[147] * 120.151000; // A1CH3CHO - XW += x[148] * 142.201000; // A2CH3 - XW += x[149] * 119.143000; // A1CHOCH2 - XW += x[150] * 134.134000; // A1CHOCHO - XW += x[151] * 144.173000; // A2OH - XW += x[152] * 141.193000; // A2CH2 - XW += x[153] * 157.192000; // A2CH2O - XW += x[154] * 156.184000; // A2CHO - XW += x[155] * 143.165000; // A2O - XW += x[156] * 108.096000; // OC6H4O - XW += x[157] * 28.014000; // N2 - P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(y) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPY( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& P) -{ - amrex::Real YOW = 0; // for computing mean MW - - for (int i = 0; i < 158; i++) { - YOW += y[i] * imw(i); - } - P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(c) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPC( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& P) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 1.008000; // H - W += c[1] * 31.998000; // O2 - W += c[2] * 15.999000; // O - W += c[3] * 17.007000; // OH - W += c[4] * 2.016000; // H2 - W += c[5] * 18.015000; // H2O - W += c[6] * 44.009000; // CO2 - W += c[7] * 33.006000; // HO2 - W += c[8] * 34.014000; // H2O2 - W += c[9] * 28.010000; // CO - W += c[10] * 29.018000; // HCO - W += c[11] * 12.011000; // C - W += c[12] * 13.019000; // CH - W += c[13] * 14.027000; // T-CH2 - W += c[14] * 15.035000; // CH3 - W += c[15] * 30.026000; // CH2O - W += c[16] * 41.029000; // HCCO - W += c[17] * 25.030000; // C2H - W += c[18] * 42.037000; // CH2CO - W += c[19] * 26.038000; // C2H2 - W += c[20] * 14.027000; // S-CH2 - W += c[21] * 39.950000; // AR - W += c[22] * 32.042000; // CH3OH - W += c[23] * 31.034000; // CH2OH - W += c[24] * 31.034000; // CH3O - W += c[25] * 16.043000; // CH4 - W += c[26] * 47.033000; // CH3O2 - W += c[27] * 27.046000; // C2H3 - W += c[28] * 28.054000; // C2H4 - W += c[29] * 29.062000; // C2H5 - W += c[30] * 42.037000; // HCCOH - W += c[31] * 43.045000; // CH2CHO - W += c[32] * 44.053000; // CH3CHO - W += c[33] * 26.038000; // H2C2 - W += c[34] * 45.061000; // C2H5O - W += c[35] * 43.089000; // N-C3H7 - W += c[36] * 30.070000; // C2H6 - W += c[37] * 44.097000; // C3H8 - W += c[38] * 42.081000; // C3H6 - W += c[39] * 39.057000; // C3H3 - W += c[40] * 40.065000; // P-C3H4 - W += c[41] * 40.065000; // A-C3H4 - W += c[42] * 41.073000; // S-C3H5 - W += c[43] * 51.068000; // N-C4H3 - W += c[44] * 56.064000; // C2H3CHO - W += c[45] * 41.073000; // A-C3H5 - W += c[46] * 40.021000; // C2O - W += c[47] * 52.076000; // C4H4 - W += c[48] * 38.049000; // C3H2 - W += c[49] * 54.048000; // C3H2O - W += c[50] * 50.060000; // C4H2 - W += c[51] * 51.068000; // I-C4H3 - W += c[52] * 41.073000; // T-C3H5 - W += c[53] * 57.072000; // C3H5O - W += c[54] * 49.052000; // C4H - W += c[55] * 98.104000; // C8H2 - W += c[56] * 74.082000; // C6H2 - W += c[57] * 54.092000; // C4H6 - W += c[58] * 53.084000; // N-C4H5 - W += c[59] * 53.084000; // I-C4H5 - W += c[60] * 78.114000; // A1 - W += c[61] * 100.205000; // N-C7H16 - W += c[62] * 71.143000; // C5H11 - W += c[63] * 57.116000; // P-C4H9 - W += c[64] * 99.197000; // C7H15 - W += c[65] * 56.108000; // P-C4H8 - W += c[66] * 70.135000; // C5H10 - W += c[67] * 98.189000; // C7H14 - W += c[68] * 115.196000; // C7H15O - W += c[69] * 72.107000; // C3H7CHO - W += c[70] * 55.100000; // C4H7 - W += c[71] * 97.181000; // C7H13 - W += c[72] * 69.127000; // C5H9 - W += c[73] * 71.099000; // C4H7O - W += c[74] * 59.088000; // N-C3H7O - W += c[75] * 114.232000; // I-C8H18 - W += c[76] * 99.197000; // Y-C7H15 - W += c[77] * 56.108000; // I-C4H8 - W += c[78] * 43.089000; // I-C3H7 - W += c[79] * 57.116000; // T-C4H9 - W += c[80] * 113.224000; // C-C8H17 - W += c[81] * 98.189000; // Y-C7H14 - W += c[82] * 129.223000; // D-C8H17O - W += c[83] * 58.080000; // CH3COCH3 - W += c[84] * 55.100000; // I-C4H7 - W += c[85] * 97.181000; // X-C7H13 - W += c[86] * 70.091000; // I-C3H5CHO - W += c[87] * 73.115000; // T-C4H9O - W += c[88] * 71.099000; // I-C4H7O - W += c[89] * 78.114000; // C5H4CH2 - W += c[90] * 77.106000; // A1- - W += c[91] * 103.144000; // A1C2H2 - W += c[92] * 104.152000; // A1C2H3 - W += c[93] * 102.136000; // A1C2H - W += c[94] * 101.128000; // A1C2H* - W += c[95] * 103.144000; // A1C2H3* - W += c[96] * 127.166000; // A2- - W += c[97] * 128.174000; // A2 - W += c[98] * 127.166000; // A2* - W += c[99] * 153.204000; // A2C2H2A - W += c[100] * 153.204000; // A2C2H2B - W += c[101] * 152.196000; // A2C2HA - W += c[102] * 152.196000; // A2C2HB - W += c[103] * 151.188000; // A2C2HA* - W += c[104] * 151.188000; // A2C2HB* - W += c[105] * 152.196000; // A2R5 - W += c[106] * 151.188000; // A2R5- - W += c[107] * 177.226000; // A2R5C2H2 - W += c[108] * 176.218000; // A2R5C2H - W += c[109] * 175.210000; // A2R5C2H* - W += c[110] * 154.212000; // P2 - W += c[111] * 153.204000; // P2- - W += c[112] * 177.226000; // A3- - W += c[113] * 178.234000; // A3 - W += c[114] * 177.226000; // A3* - W += c[115] * 201.248000; // A3R5- - W += c[116] * 202.256000; // A3R5 - W += c[117] * 202.256000; // A4 - W += c[118] * 201.248000; // A4- - W += c[119] * 226.278000; // A4R5 - W += c[120] * 202.256000; // FLTN - W += c[121] * 66.103000; // C5H6 - W += c[122] * 65.095000; // C5H5 - W += c[123] * 81.094000; // T-C5H5O - W += c[124] * 80.086000; // C5H4O - W += c[125] * 81.094000; // S-C5H5O - W += c[126] * 116.163000; // C9H8 - W += c[127] * 115.155000; // C9H7 - W += c[128] * 91.133000; // A1CH2 - W += c[129] * 130.146000; // C9H6O - W += c[130] * 76.098000; // O-C6H4 - W += c[131] * 92.141000; // A1CH3 - W += c[132] * 94.113000; // A1OH - W += c[133] * 108.140000; // HOA1CH3 - W += c[134] * 107.132000; // OA1CH3 - W += c[135] * 107.132000; // A1CH2O - W += c[136] * 108.140000; // A1CH2OH - W += c[137] * 106.124000; // A1CHO - W += c[138] * 93.105000; // A1O - W += c[139] * 91.133000; // A1CH3* - W += c[140] * 105.160000; // A1C2H4 - W += c[141] * 106.168000; // A1C2H5 - W += c[142] * 137.158000; // C8H9O2 - W += c[143] * 137.158000; // C8H8OOH - W += c[144] * 152.149000; // OC8H7OOH - W += c[145] * 106.168000; // A1CH3CH3 - W += c[146] * 105.160000; // A1CH3CH2 - W += c[147] * 120.151000; // A1CH3CHO - W += c[148] * 142.201000; // A2CH3 - W += c[149] * 119.143000; // A1CHOCH2 - W += c[150] * 134.134000; // A1CHOCHO - W += c[151] * 144.173000; // A2OH - W += c[152] * 141.193000; // A2CH2 - W += c[153] * 157.192000; // A2CH2O - W += c[154] * 156.184000; // A2CHO - W += c[155] * 143.165000; // A2O - W += c[156] * 108.096000; // OC6H4O - W += c[157] * 28.014000; // N2 - - for (int id = 0; id < 158; ++id) { - sumC += c[id]; - } - P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W -} - -// Compute rho = PW(x)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOX( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& rho) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 1.008000; // H - XW += x[1] * 31.998000; // O2 - XW += x[2] * 15.999000; // O - XW += x[3] * 17.007000; // OH - XW += x[4] * 2.016000; // H2 - XW += x[5] * 18.015000; // H2O - XW += x[6] * 44.009000; // CO2 - XW += x[7] * 33.006000; // HO2 - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 28.010000; // CO - XW += x[10] * 29.018000; // HCO - XW += x[11] * 12.011000; // C - XW += x[12] * 13.019000; // CH - XW += x[13] * 14.027000; // T-CH2 - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 30.026000; // CH2O - XW += x[16] * 41.029000; // HCCO - XW += x[17] * 25.030000; // C2H - XW += x[18] * 42.037000; // CH2CO - XW += x[19] * 26.038000; // C2H2 - XW += x[20] * 14.027000; // S-CH2 - XW += x[21] * 39.950000; // AR - XW += x[22] * 32.042000; // CH3OH - XW += x[23] * 31.034000; // CH2OH - XW += x[24] * 31.034000; // CH3O - XW += x[25] * 16.043000; // CH4 - XW += x[26] * 47.033000; // CH3O2 - XW += x[27] * 27.046000; // C2H3 - XW += x[28] * 28.054000; // C2H4 - XW += x[29] * 29.062000; // C2H5 - XW += x[30] * 42.037000; // HCCOH - XW += x[31] * 43.045000; // CH2CHO - XW += x[32] * 44.053000; // CH3CHO - XW += x[33] * 26.038000; // H2C2 - XW += x[34] * 45.061000; // C2H5O - XW += x[35] * 43.089000; // N-C3H7 - XW += x[36] * 30.070000; // C2H6 - XW += x[37] * 44.097000; // C3H8 - XW += x[38] * 42.081000; // C3H6 - XW += x[39] * 39.057000; // C3H3 - XW += x[40] * 40.065000; // P-C3H4 - XW += x[41] * 40.065000; // A-C3H4 - XW += x[42] * 41.073000; // S-C3H5 - XW += x[43] * 51.068000; // N-C4H3 - XW += x[44] * 56.064000; // C2H3CHO - XW += x[45] * 41.073000; // A-C3H5 - XW += x[46] * 40.021000; // C2O - XW += x[47] * 52.076000; // C4H4 - XW += x[48] * 38.049000; // C3H2 - XW += x[49] * 54.048000; // C3H2O - XW += x[50] * 50.060000; // C4H2 - XW += x[51] * 51.068000; // I-C4H3 - XW += x[52] * 41.073000; // T-C3H5 - XW += x[53] * 57.072000; // C3H5O - XW += x[54] * 49.052000; // C4H - XW += x[55] * 98.104000; // C8H2 - XW += x[56] * 74.082000; // C6H2 - XW += x[57] * 54.092000; // C4H6 - XW += x[58] * 53.084000; // N-C4H5 - XW += x[59] * 53.084000; // I-C4H5 - XW += x[60] * 78.114000; // A1 - XW += x[61] * 100.205000; // N-C7H16 - XW += x[62] * 71.143000; // C5H11 - XW += x[63] * 57.116000; // P-C4H9 - XW += x[64] * 99.197000; // C7H15 - XW += x[65] * 56.108000; // P-C4H8 - XW += x[66] * 70.135000; // C5H10 - XW += x[67] * 98.189000; // C7H14 - XW += x[68] * 115.196000; // C7H15O - XW += x[69] * 72.107000; // C3H7CHO - XW += x[70] * 55.100000; // C4H7 - XW += x[71] * 97.181000; // C7H13 - XW += x[72] * 69.127000; // C5H9 - XW += x[73] * 71.099000; // C4H7O - XW += x[74] * 59.088000; // N-C3H7O - XW += x[75] * 114.232000; // I-C8H18 - XW += x[76] * 99.197000; // Y-C7H15 - XW += x[77] * 56.108000; // I-C4H8 - XW += x[78] * 43.089000; // I-C3H7 - XW += x[79] * 57.116000; // T-C4H9 - XW += x[80] * 113.224000; // C-C8H17 - XW += x[81] * 98.189000; // Y-C7H14 - XW += x[82] * 129.223000; // D-C8H17O - XW += x[83] * 58.080000; // CH3COCH3 - XW += x[84] * 55.100000; // I-C4H7 - XW += x[85] * 97.181000; // X-C7H13 - XW += x[86] * 70.091000; // I-C3H5CHO - XW += x[87] * 73.115000; // T-C4H9O - XW += x[88] * 71.099000; // I-C4H7O - XW += x[89] * 78.114000; // C5H4CH2 - XW += x[90] * 77.106000; // A1- - XW += x[91] * 103.144000; // A1C2H2 - XW += x[92] * 104.152000; // A1C2H3 - XW += x[93] * 102.136000; // A1C2H - XW += x[94] * 101.128000; // A1C2H* - XW += x[95] * 103.144000; // A1C2H3* - XW += x[96] * 127.166000; // A2- - XW += x[97] * 128.174000; // A2 - XW += x[98] * 127.166000; // A2* - XW += x[99] * 153.204000; // A2C2H2A - XW += x[100] * 153.204000; // A2C2H2B - XW += x[101] * 152.196000; // A2C2HA - XW += x[102] * 152.196000; // A2C2HB - XW += x[103] * 151.188000; // A2C2HA* - XW += x[104] * 151.188000; // A2C2HB* - XW += x[105] * 152.196000; // A2R5 - XW += x[106] * 151.188000; // A2R5- - XW += x[107] * 177.226000; // A2R5C2H2 - XW += x[108] * 176.218000; // A2R5C2H - XW += x[109] * 175.210000; // A2R5C2H* - XW += x[110] * 154.212000; // P2 - XW += x[111] * 153.204000; // P2- - XW += x[112] * 177.226000; // A3- - XW += x[113] * 178.234000; // A3 - XW += x[114] * 177.226000; // A3* - XW += x[115] * 201.248000; // A3R5- - XW += x[116] * 202.256000; // A3R5 - XW += x[117] * 202.256000; // A4 - XW += x[118] * 201.248000; // A4- - XW += x[119] * 226.278000; // A4R5 - XW += x[120] * 202.256000; // FLTN - XW += x[121] * 66.103000; // C5H6 - XW += x[122] * 65.095000; // C5H5 - XW += x[123] * 81.094000; // T-C5H5O - XW += x[124] * 80.086000; // C5H4O - XW += x[125] * 81.094000; // S-C5H5O - XW += x[126] * 116.163000; // C9H8 - XW += x[127] * 115.155000; // C9H7 - XW += x[128] * 91.133000; // A1CH2 - XW += x[129] * 130.146000; // C9H6O - XW += x[130] * 76.098000; // O-C6H4 - XW += x[131] * 92.141000; // A1CH3 - XW += x[132] * 94.113000; // A1OH - XW += x[133] * 108.140000; // HOA1CH3 - XW += x[134] * 107.132000; // OA1CH3 - XW += x[135] * 107.132000; // A1CH2O - XW += x[136] * 108.140000; // A1CH2OH - XW += x[137] * 106.124000; // A1CHO - XW += x[138] * 93.105000; // A1O - XW += x[139] * 91.133000; // A1CH3* - XW += x[140] * 105.160000; // A1C2H4 - XW += x[141] * 106.168000; // A1C2H5 - XW += x[142] * 137.158000; // C8H9O2 - XW += x[143] * 137.158000; // C8H8OOH - XW += x[144] * 152.149000; // OC8H7OOH - XW += x[145] * 106.168000; // A1CH3CH3 - XW += x[146] * 105.160000; // A1CH3CH2 - XW += x[147] * 120.151000; // A1CH3CHO - XW += x[148] * 142.201000; // A2CH3 - XW += x[149] * 119.143000; // A1CHOCH2 - XW += x[150] * 134.134000; // A1CHOCHO - XW += x[151] * 144.173000; // A2OH - XW += x[152] * 141.193000; // A2CH2 - XW += x[153] * 157.192000; // A2CH2O - XW += x[154] * 156.184000; // A2CHO - XW += x[155] * 143.165000; // A2O - XW += x[156] * 108.096000; // OC6H4O - XW += x[157] * 28.014000; // N2 - rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) -} - -// Compute rho = P*W(y)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOY( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& rho) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 158; i++) { - YOW += y[i] * imw(i); - } - - rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) -} - -// Compute rho = P*W(c)/(R*T) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOC( - const amrex::Real P, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& rho) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 1.008000; // H - W += c[1] * 31.998000; // O2 - W += c[2] * 15.999000; // O - W += c[3] * 17.007000; // OH - W += c[4] * 2.016000; // H2 - W += c[5] * 18.015000; // H2O - W += c[6] * 44.009000; // CO2 - W += c[7] * 33.006000; // HO2 - W += c[8] * 34.014000; // H2O2 - W += c[9] * 28.010000; // CO - W += c[10] * 29.018000; // HCO - W += c[11] * 12.011000; // C - W += c[12] * 13.019000; // CH - W += c[13] * 14.027000; // T-CH2 - W += c[14] * 15.035000; // CH3 - W += c[15] * 30.026000; // CH2O - W += c[16] * 41.029000; // HCCO - W += c[17] * 25.030000; // C2H - W += c[18] * 42.037000; // CH2CO - W += c[19] * 26.038000; // C2H2 - W += c[20] * 14.027000; // S-CH2 - W += c[21] * 39.950000; // AR - W += c[22] * 32.042000; // CH3OH - W += c[23] * 31.034000; // CH2OH - W += c[24] * 31.034000; // CH3O - W += c[25] * 16.043000; // CH4 - W += c[26] * 47.033000; // CH3O2 - W += c[27] * 27.046000; // C2H3 - W += c[28] * 28.054000; // C2H4 - W += c[29] * 29.062000; // C2H5 - W += c[30] * 42.037000; // HCCOH - W += c[31] * 43.045000; // CH2CHO - W += c[32] * 44.053000; // CH3CHO - W += c[33] * 26.038000; // H2C2 - W += c[34] * 45.061000; // C2H5O - W += c[35] * 43.089000; // N-C3H7 - W += c[36] * 30.070000; // C2H6 - W += c[37] * 44.097000; // C3H8 - W += c[38] * 42.081000; // C3H6 - W += c[39] * 39.057000; // C3H3 - W += c[40] * 40.065000; // P-C3H4 - W += c[41] * 40.065000; // A-C3H4 - W += c[42] * 41.073000; // S-C3H5 - W += c[43] * 51.068000; // N-C4H3 - W += c[44] * 56.064000; // C2H3CHO - W += c[45] * 41.073000; // A-C3H5 - W += c[46] * 40.021000; // C2O - W += c[47] * 52.076000; // C4H4 - W += c[48] * 38.049000; // C3H2 - W += c[49] * 54.048000; // C3H2O - W += c[50] * 50.060000; // C4H2 - W += c[51] * 51.068000; // I-C4H3 - W += c[52] * 41.073000; // T-C3H5 - W += c[53] * 57.072000; // C3H5O - W += c[54] * 49.052000; // C4H - W += c[55] * 98.104000; // C8H2 - W += c[56] * 74.082000; // C6H2 - W += c[57] * 54.092000; // C4H6 - W += c[58] * 53.084000; // N-C4H5 - W += c[59] * 53.084000; // I-C4H5 - W += c[60] * 78.114000; // A1 - W += c[61] * 100.205000; // N-C7H16 - W += c[62] * 71.143000; // C5H11 - W += c[63] * 57.116000; // P-C4H9 - W += c[64] * 99.197000; // C7H15 - W += c[65] * 56.108000; // P-C4H8 - W += c[66] * 70.135000; // C5H10 - W += c[67] * 98.189000; // C7H14 - W += c[68] * 115.196000; // C7H15O - W += c[69] * 72.107000; // C3H7CHO - W += c[70] * 55.100000; // C4H7 - W += c[71] * 97.181000; // C7H13 - W += c[72] * 69.127000; // C5H9 - W += c[73] * 71.099000; // C4H7O - W += c[74] * 59.088000; // N-C3H7O - W += c[75] * 114.232000; // I-C8H18 - W += c[76] * 99.197000; // Y-C7H15 - W += c[77] * 56.108000; // I-C4H8 - W += c[78] * 43.089000; // I-C3H7 - W += c[79] * 57.116000; // T-C4H9 - W += c[80] * 113.224000; // C-C8H17 - W += c[81] * 98.189000; // Y-C7H14 - W += c[82] * 129.223000; // D-C8H17O - W += c[83] * 58.080000; // CH3COCH3 - W += c[84] * 55.100000; // I-C4H7 - W += c[85] * 97.181000; // X-C7H13 - W += c[86] * 70.091000; // I-C3H5CHO - W += c[87] * 73.115000; // T-C4H9O - W += c[88] * 71.099000; // I-C4H7O - W += c[89] * 78.114000; // C5H4CH2 - W += c[90] * 77.106000; // A1- - W += c[91] * 103.144000; // A1C2H2 - W += c[92] * 104.152000; // A1C2H3 - W += c[93] * 102.136000; // A1C2H - W += c[94] * 101.128000; // A1C2H* - W += c[95] * 103.144000; // A1C2H3* - W += c[96] * 127.166000; // A2- - W += c[97] * 128.174000; // A2 - W += c[98] * 127.166000; // A2* - W += c[99] * 153.204000; // A2C2H2A - W += c[100] * 153.204000; // A2C2H2B - W += c[101] * 152.196000; // A2C2HA - W += c[102] * 152.196000; // A2C2HB - W += c[103] * 151.188000; // A2C2HA* - W += c[104] * 151.188000; // A2C2HB* - W += c[105] * 152.196000; // A2R5 - W += c[106] * 151.188000; // A2R5- - W += c[107] * 177.226000; // A2R5C2H2 - W += c[108] * 176.218000; // A2R5C2H - W += c[109] * 175.210000; // A2R5C2H* - W += c[110] * 154.212000; // P2 - W += c[111] * 153.204000; // P2- - W += c[112] * 177.226000; // A3- - W += c[113] * 178.234000; // A3 - W += c[114] * 177.226000; // A3* - W += c[115] * 201.248000; // A3R5- - W += c[116] * 202.256000; // A3R5 - W += c[117] * 202.256000; // A4 - W += c[118] * 201.248000; // A4- - W += c[119] * 226.278000; // A4R5 - W += c[120] * 202.256000; // FLTN - W += c[121] * 66.103000; // C5H6 - W += c[122] * 65.095000; // C5H5 - W += c[123] * 81.094000; // T-C5H5O - W += c[124] * 80.086000; // C5H4O - W += c[125] * 81.094000; // S-C5H5O - W += c[126] * 116.163000; // C9H8 - W += c[127] * 115.155000; // C9H7 - W += c[128] * 91.133000; // A1CH2 - W += c[129] * 130.146000; // C9H6O - W += c[130] * 76.098000; // O-C6H4 - W += c[131] * 92.141000; // A1CH3 - W += c[132] * 94.113000; // A1OH - W += c[133] * 108.140000; // HOA1CH3 - W += c[134] * 107.132000; // OA1CH3 - W += c[135] * 107.132000; // A1CH2O - W += c[136] * 108.140000; // A1CH2OH - W += c[137] * 106.124000; // A1CHO - W += c[138] * 93.105000; // A1O - W += c[139] * 91.133000; // A1CH3* - W += c[140] * 105.160000; // A1C2H4 - W += c[141] * 106.168000; // A1C2H5 - W += c[142] * 137.158000; // C8H9O2 - W += c[143] * 137.158000; // C8H8OOH - W += c[144] * 152.149000; // OC8H7OOH - W += c[145] * 106.168000; // A1CH3CH3 - W += c[146] * 105.160000; // A1CH3CH2 - W += c[147] * 120.151000; // A1CH3CHO - W += c[148] * 142.201000; // A2CH3 - W += c[149] * 119.143000; // A1CHOCH2 - W += c[150] * 134.134000; // A1CHOCHO - W += c[151] * 144.173000; // A2OH - W += c[152] * 141.193000; // A2CH2 - W += c[153] * 157.192000; // A2CH2O - W += c[154] * 156.184000; // A2CHO - W += c[155] * 143.165000; // A2O - W += c[156] * 108.096000; // OC6H4O - W += c[157] * 28.014000; // N2 - - for (int id = 0; id < 158; ++id) { - sumC += c[id]; - } - rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) -} - -// get molecular weight for all species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWT(amrex::Real wt[]) -{ - get_mw(wt); -} - -// given y[species]: mass fractions -// s mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWY(const amrex::Real y[], amrex::Real& wtm) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 158; i++) { - YOW += y[i] * imw(i); - } - - wtm = 1.0 / YOW; -} - -// given x[species]: mole fractions -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWX(const amrex::Real x[], amrex::Real& wtm) -{ - amrex::Real XW = 0; // see Eq 4 in CK Manual - XW += x[0] * 1.008000; // H - XW += x[1] * 31.998000; // O2 - XW += x[2] * 15.999000; // O - XW += x[3] * 17.007000; // OH - XW += x[4] * 2.016000; // H2 - XW += x[5] * 18.015000; // H2O - XW += x[6] * 44.009000; // CO2 - XW += x[7] * 33.006000; // HO2 - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 28.010000; // CO - XW += x[10] * 29.018000; // HCO - XW += x[11] * 12.011000; // C - XW += x[12] * 13.019000; // CH - XW += x[13] * 14.027000; // T-CH2 - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 30.026000; // CH2O - XW += x[16] * 41.029000; // HCCO - XW += x[17] * 25.030000; // C2H - XW += x[18] * 42.037000; // CH2CO - XW += x[19] * 26.038000; // C2H2 - XW += x[20] * 14.027000; // S-CH2 - XW += x[21] * 39.950000; // AR - XW += x[22] * 32.042000; // CH3OH - XW += x[23] * 31.034000; // CH2OH - XW += x[24] * 31.034000; // CH3O - XW += x[25] * 16.043000; // CH4 - XW += x[26] * 47.033000; // CH3O2 - XW += x[27] * 27.046000; // C2H3 - XW += x[28] * 28.054000; // C2H4 - XW += x[29] * 29.062000; // C2H5 - XW += x[30] * 42.037000; // HCCOH - XW += x[31] * 43.045000; // CH2CHO - XW += x[32] * 44.053000; // CH3CHO - XW += x[33] * 26.038000; // H2C2 - XW += x[34] * 45.061000; // C2H5O - XW += x[35] * 43.089000; // N-C3H7 - XW += x[36] * 30.070000; // C2H6 - XW += x[37] * 44.097000; // C3H8 - XW += x[38] * 42.081000; // C3H6 - XW += x[39] * 39.057000; // C3H3 - XW += x[40] * 40.065000; // P-C3H4 - XW += x[41] * 40.065000; // A-C3H4 - XW += x[42] * 41.073000; // S-C3H5 - XW += x[43] * 51.068000; // N-C4H3 - XW += x[44] * 56.064000; // C2H3CHO - XW += x[45] * 41.073000; // A-C3H5 - XW += x[46] * 40.021000; // C2O - XW += x[47] * 52.076000; // C4H4 - XW += x[48] * 38.049000; // C3H2 - XW += x[49] * 54.048000; // C3H2O - XW += x[50] * 50.060000; // C4H2 - XW += x[51] * 51.068000; // I-C4H3 - XW += x[52] * 41.073000; // T-C3H5 - XW += x[53] * 57.072000; // C3H5O - XW += x[54] * 49.052000; // C4H - XW += x[55] * 98.104000; // C8H2 - XW += x[56] * 74.082000; // C6H2 - XW += x[57] * 54.092000; // C4H6 - XW += x[58] * 53.084000; // N-C4H5 - XW += x[59] * 53.084000; // I-C4H5 - XW += x[60] * 78.114000; // A1 - XW += x[61] * 100.205000; // N-C7H16 - XW += x[62] * 71.143000; // C5H11 - XW += x[63] * 57.116000; // P-C4H9 - XW += x[64] * 99.197000; // C7H15 - XW += x[65] * 56.108000; // P-C4H8 - XW += x[66] * 70.135000; // C5H10 - XW += x[67] * 98.189000; // C7H14 - XW += x[68] * 115.196000; // C7H15O - XW += x[69] * 72.107000; // C3H7CHO - XW += x[70] * 55.100000; // C4H7 - XW += x[71] * 97.181000; // C7H13 - XW += x[72] * 69.127000; // C5H9 - XW += x[73] * 71.099000; // C4H7O - XW += x[74] * 59.088000; // N-C3H7O - XW += x[75] * 114.232000; // I-C8H18 - XW += x[76] * 99.197000; // Y-C7H15 - XW += x[77] * 56.108000; // I-C4H8 - XW += x[78] * 43.089000; // I-C3H7 - XW += x[79] * 57.116000; // T-C4H9 - XW += x[80] * 113.224000; // C-C8H17 - XW += x[81] * 98.189000; // Y-C7H14 - XW += x[82] * 129.223000; // D-C8H17O - XW += x[83] * 58.080000; // CH3COCH3 - XW += x[84] * 55.100000; // I-C4H7 - XW += x[85] * 97.181000; // X-C7H13 - XW += x[86] * 70.091000; // I-C3H5CHO - XW += x[87] * 73.115000; // T-C4H9O - XW += x[88] * 71.099000; // I-C4H7O - XW += x[89] * 78.114000; // C5H4CH2 - XW += x[90] * 77.106000; // A1- - XW += x[91] * 103.144000; // A1C2H2 - XW += x[92] * 104.152000; // A1C2H3 - XW += x[93] * 102.136000; // A1C2H - XW += x[94] * 101.128000; // A1C2H* - XW += x[95] * 103.144000; // A1C2H3* - XW += x[96] * 127.166000; // A2- - XW += x[97] * 128.174000; // A2 - XW += x[98] * 127.166000; // A2* - XW += x[99] * 153.204000; // A2C2H2A - XW += x[100] * 153.204000; // A2C2H2B - XW += x[101] * 152.196000; // A2C2HA - XW += x[102] * 152.196000; // A2C2HB - XW += x[103] * 151.188000; // A2C2HA* - XW += x[104] * 151.188000; // A2C2HB* - XW += x[105] * 152.196000; // A2R5 - XW += x[106] * 151.188000; // A2R5- - XW += x[107] * 177.226000; // A2R5C2H2 - XW += x[108] * 176.218000; // A2R5C2H - XW += x[109] * 175.210000; // A2R5C2H* - XW += x[110] * 154.212000; // P2 - XW += x[111] * 153.204000; // P2- - XW += x[112] * 177.226000; // A3- - XW += x[113] * 178.234000; // A3 - XW += x[114] * 177.226000; // A3* - XW += x[115] * 201.248000; // A3R5- - XW += x[116] * 202.256000; // A3R5 - XW += x[117] * 202.256000; // A4 - XW += x[118] * 201.248000; // A4- - XW += x[119] * 226.278000; // A4R5 - XW += x[120] * 202.256000; // FLTN - XW += x[121] * 66.103000; // C5H6 - XW += x[122] * 65.095000; // C5H5 - XW += x[123] * 81.094000; // T-C5H5O - XW += x[124] * 80.086000; // C5H4O - XW += x[125] * 81.094000; // S-C5H5O - XW += x[126] * 116.163000; // C9H8 - XW += x[127] * 115.155000; // C9H7 - XW += x[128] * 91.133000; // A1CH2 - XW += x[129] * 130.146000; // C9H6O - XW += x[130] * 76.098000; // O-C6H4 - XW += x[131] * 92.141000; // A1CH3 - XW += x[132] * 94.113000; // A1OH - XW += x[133] * 108.140000; // HOA1CH3 - XW += x[134] * 107.132000; // OA1CH3 - XW += x[135] * 107.132000; // A1CH2O - XW += x[136] * 108.140000; // A1CH2OH - XW += x[137] * 106.124000; // A1CHO - XW += x[138] * 93.105000; // A1O - XW += x[139] * 91.133000; // A1CH3* - XW += x[140] * 105.160000; // A1C2H4 - XW += x[141] * 106.168000; // A1C2H5 - XW += x[142] * 137.158000; // C8H9O2 - XW += x[143] * 137.158000; // C8H8OOH - XW += x[144] * 152.149000; // OC8H7OOH - XW += x[145] * 106.168000; // A1CH3CH3 - XW += x[146] * 105.160000; // A1CH3CH2 - XW += x[147] * 120.151000; // A1CH3CHO - XW += x[148] * 142.201000; // A2CH3 - XW += x[149] * 119.143000; // A1CHOCH2 - XW += x[150] * 134.134000; // A1CHOCHO - XW += x[151] * 144.173000; // A2OH - XW += x[152] * 141.193000; // A2CH2 - XW += x[153] * 157.192000; // A2CH2O - XW += x[154] * 156.184000; // A2CHO - XW += x[155] * 143.165000; // A2O - XW += x[156] * 108.096000; // OC6H4O - XW += x[157] * 28.014000; // N2 - wtm = XW; -} - -// given c[species]: molar concentration -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWC(const amrex::Real c[], amrex::Real& wtm) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 1.008000; // H - W += c[1] * 31.998000; // O2 - W += c[2] * 15.999000; // O - W += c[3] * 17.007000; // OH - W += c[4] * 2.016000; // H2 - W += c[5] * 18.015000; // H2O - W += c[6] * 44.009000; // CO2 - W += c[7] * 33.006000; // HO2 - W += c[8] * 34.014000; // H2O2 - W += c[9] * 28.010000; // CO - W += c[10] * 29.018000; // HCO - W += c[11] * 12.011000; // C - W += c[12] * 13.019000; // CH - W += c[13] * 14.027000; // T-CH2 - W += c[14] * 15.035000; // CH3 - W += c[15] * 30.026000; // CH2O - W += c[16] * 41.029000; // HCCO - W += c[17] * 25.030000; // C2H - W += c[18] * 42.037000; // CH2CO - W += c[19] * 26.038000; // C2H2 - W += c[20] * 14.027000; // S-CH2 - W += c[21] * 39.950000; // AR - W += c[22] * 32.042000; // CH3OH - W += c[23] * 31.034000; // CH2OH - W += c[24] * 31.034000; // CH3O - W += c[25] * 16.043000; // CH4 - W += c[26] * 47.033000; // CH3O2 - W += c[27] * 27.046000; // C2H3 - W += c[28] * 28.054000; // C2H4 - W += c[29] * 29.062000; // C2H5 - W += c[30] * 42.037000; // HCCOH - W += c[31] * 43.045000; // CH2CHO - W += c[32] * 44.053000; // CH3CHO - W += c[33] * 26.038000; // H2C2 - W += c[34] * 45.061000; // C2H5O - W += c[35] * 43.089000; // N-C3H7 - W += c[36] * 30.070000; // C2H6 - W += c[37] * 44.097000; // C3H8 - W += c[38] * 42.081000; // C3H6 - W += c[39] * 39.057000; // C3H3 - W += c[40] * 40.065000; // P-C3H4 - W += c[41] * 40.065000; // A-C3H4 - W += c[42] * 41.073000; // S-C3H5 - W += c[43] * 51.068000; // N-C4H3 - W += c[44] * 56.064000; // C2H3CHO - W += c[45] * 41.073000; // A-C3H5 - W += c[46] * 40.021000; // C2O - W += c[47] * 52.076000; // C4H4 - W += c[48] * 38.049000; // C3H2 - W += c[49] * 54.048000; // C3H2O - W += c[50] * 50.060000; // C4H2 - W += c[51] * 51.068000; // I-C4H3 - W += c[52] * 41.073000; // T-C3H5 - W += c[53] * 57.072000; // C3H5O - W += c[54] * 49.052000; // C4H - W += c[55] * 98.104000; // C8H2 - W += c[56] * 74.082000; // C6H2 - W += c[57] * 54.092000; // C4H6 - W += c[58] * 53.084000; // N-C4H5 - W += c[59] * 53.084000; // I-C4H5 - W += c[60] * 78.114000; // A1 - W += c[61] * 100.205000; // N-C7H16 - W += c[62] * 71.143000; // C5H11 - W += c[63] * 57.116000; // P-C4H9 - W += c[64] * 99.197000; // C7H15 - W += c[65] * 56.108000; // P-C4H8 - W += c[66] * 70.135000; // C5H10 - W += c[67] * 98.189000; // C7H14 - W += c[68] * 115.196000; // C7H15O - W += c[69] * 72.107000; // C3H7CHO - W += c[70] * 55.100000; // C4H7 - W += c[71] * 97.181000; // C7H13 - W += c[72] * 69.127000; // C5H9 - W += c[73] * 71.099000; // C4H7O - W += c[74] * 59.088000; // N-C3H7O - W += c[75] * 114.232000; // I-C8H18 - W += c[76] * 99.197000; // Y-C7H15 - W += c[77] * 56.108000; // I-C4H8 - W += c[78] * 43.089000; // I-C3H7 - W += c[79] * 57.116000; // T-C4H9 - W += c[80] * 113.224000; // C-C8H17 - W += c[81] * 98.189000; // Y-C7H14 - W += c[82] * 129.223000; // D-C8H17O - W += c[83] * 58.080000; // CH3COCH3 - W += c[84] * 55.100000; // I-C4H7 - W += c[85] * 97.181000; // X-C7H13 - W += c[86] * 70.091000; // I-C3H5CHO - W += c[87] * 73.115000; // T-C4H9O - W += c[88] * 71.099000; // I-C4H7O - W += c[89] * 78.114000; // C5H4CH2 - W += c[90] * 77.106000; // A1- - W += c[91] * 103.144000; // A1C2H2 - W += c[92] * 104.152000; // A1C2H3 - W += c[93] * 102.136000; // A1C2H - W += c[94] * 101.128000; // A1C2H* - W += c[95] * 103.144000; // A1C2H3* - W += c[96] * 127.166000; // A2- - W += c[97] * 128.174000; // A2 - W += c[98] * 127.166000; // A2* - W += c[99] * 153.204000; // A2C2H2A - W += c[100] * 153.204000; // A2C2H2B - W += c[101] * 152.196000; // A2C2HA - W += c[102] * 152.196000; // A2C2HB - W += c[103] * 151.188000; // A2C2HA* - W += c[104] * 151.188000; // A2C2HB* - W += c[105] * 152.196000; // A2R5 - W += c[106] * 151.188000; // A2R5- - W += c[107] * 177.226000; // A2R5C2H2 - W += c[108] * 176.218000; // A2R5C2H - W += c[109] * 175.210000; // A2R5C2H* - W += c[110] * 154.212000; // P2 - W += c[111] * 153.204000; // P2- - W += c[112] * 177.226000; // A3- - W += c[113] * 178.234000; // A3 - W += c[114] * 177.226000; // A3* - W += c[115] * 201.248000; // A3R5- - W += c[116] * 202.256000; // A3R5 - W += c[117] * 202.256000; // A4 - W += c[118] * 201.248000; // A4- - W += c[119] * 226.278000; // A4R5 - W += c[120] * 202.256000; // FLTN - W += c[121] * 66.103000; // C5H6 - W += c[122] * 65.095000; // C5H5 - W += c[123] * 81.094000; // T-C5H5O - W += c[124] * 80.086000; // C5H4O - W += c[125] * 81.094000; // S-C5H5O - W += c[126] * 116.163000; // C9H8 - W += c[127] * 115.155000; // C9H7 - W += c[128] * 91.133000; // A1CH2 - W += c[129] * 130.146000; // C9H6O - W += c[130] * 76.098000; // O-C6H4 - W += c[131] * 92.141000; // A1CH3 - W += c[132] * 94.113000; // A1OH - W += c[133] * 108.140000; // HOA1CH3 - W += c[134] * 107.132000; // OA1CH3 - W += c[135] * 107.132000; // A1CH2O - W += c[136] * 108.140000; // A1CH2OH - W += c[137] * 106.124000; // A1CHO - W += c[138] * 93.105000; // A1O - W += c[139] * 91.133000; // A1CH3* - W += c[140] * 105.160000; // A1C2H4 - W += c[141] * 106.168000; // A1C2H5 - W += c[142] * 137.158000; // C8H9O2 - W += c[143] * 137.158000; // C8H8OOH - W += c[144] * 152.149000; // OC8H7OOH - W += c[145] * 106.168000; // A1CH3CH3 - W += c[146] * 105.160000; // A1CH3CH2 - W += c[147] * 120.151000; // A1CH3CHO - W += c[148] * 142.201000; // A2CH3 - W += c[149] * 119.143000; // A1CHOCH2 - W += c[150] * 134.134000; // A1CHOCHO - W += c[151] * 144.173000; // A2OH - W += c[152] * 141.193000; // A2CH2 - W += c[153] * 157.192000; // A2CH2O - W += c[154] * 156.184000; // A2CHO - W += c[155] * 143.165000; // A2O - W += c[156] * 108.096000; // OC6H4O - W += c[157] * 28.014000; // N2 - - for (int id = 0; id < 158; ++id) { - sumC += c[id]; - } - // CK provides no guard against division by zero - wtm = W / sumC; -} - -// get Cp/R as a function of T -// for all species (Eq 19) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPOR(const amrex::Real T, amrex::Real cpor[]) -{ - cp_R(cpor, T); -} - -// get H/RT as a function of T -// for all species (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHORT(const amrex::Real T, amrex::Real hort[]) -{ - speciesEnthalpy(hort, T); -} - -// get S/R as a function of T -// for all species (Eq 21) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSOR(const amrex::Real T, amrex::Real sor[]) -{ - speciesEntropy(sor, T); -} - -// convert y[species] (mass fracs) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTX(const amrex::Real y[], amrex::Real x[]) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 158; i++) { - YOW += y[i] * imw(i); - } - - amrex::Real YOWINV = 1.0 / YOW; - - for (int i = 0; i < 158; i++) { - x[i] = y[i] * imw(i) * YOWINV; - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real c[]) -{ - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 158; i++) { - c[i] = y[i] * imw(i); - } - for (int i = 0; i < 158; i++) { - YOW += c[i]; - } - - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // Now compute conversion - - for (int i = 0; i < 158; i++) { - c[i] = PWORT * y[i] * imw(i); - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCR( - const amrex::Real rho, - amrex::Real /*T*/, - const amrex::Real y[], - amrex::Real c[]) -{ - - for (int i = 0; i < 158; i++) { - c[i] = rho * y[i] * imw(i); - } -} - -// convert x[species] (mole fracs) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTY(const amrex::Real x[], amrex::Real y[]) -{ - amrex::Real XW = 0; // See Eq 4, 9 in CK Manual - // Compute mean molecular wt first - XW += x[0] * 1.008000; // H - XW += x[1] * 31.998000; // O2 - XW += x[2] * 15.999000; // O - XW += x[3] * 17.007000; // OH - XW += x[4] * 2.016000; // H2 - XW += x[5] * 18.015000; // H2O - XW += x[6] * 44.009000; // CO2 - XW += x[7] * 33.006000; // HO2 - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 28.010000; // CO - XW += x[10] * 29.018000; // HCO - XW += x[11] * 12.011000; // C - XW += x[12] * 13.019000; // CH - XW += x[13] * 14.027000; // T-CH2 - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 30.026000; // CH2O - XW += x[16] * 41.029000; // HCCO - XW += x[17] * 25.030000; // C2H - XW += x[18] * 42.037000; // CH2CO - XW += x[19] * 26.038000; // C2H2 - XW += x[20] * 14.027000; // S-CH2 - XW += x[21] * 39.950000; // AR - XW += x[22] * 32.042000; // CH3OH - XW += x[23] * 31.034000; // CH2OH - XW += x[24] * 31.034000; // CH3O - XW += x[25] * 16.043000; // CH4 - XW += x[26] * 47.033000; // CH3O2 - XW += x[27] * 27.046000; // C2H3 - XW += x[28] * 28.054000; // C2H4 - XW += x[29] * 29.062000; // C2H5 - XW += x[30] * 42.037000; // HCCOH - XW += x[31] * 43.045000; // CH2CHO - XW += x[32] * 44.053000; // CH3CHO - XW += x[33] * 26.038000; // H2C2 - XW += x[34] * 45.061000; // C2H5O - XW += x[35] * 43.089000; // N-C3H7 - XW += x[36] * 30.070000; // C2H6 - XW += x[37] * 44.097000; // C3H8 - XW += x[38] * 42.081000; // C3H6 - XW += x[39] * 39.057000; // C3H3 - XW += x[40] * 40.065000; // P-C3H4 - XW += x[41] * 40.065000; // A-C3H4 - XW += x[42] * 41.073000; // S-C3H5 - XW += x[43] * 51.068000; // N-C4H3 - XW += x[44] * 56.064000; // C2H3CHO - XW += x[45] * 41.073000; // A-C3H5 - XW += x[46] * 40.021000; // C2O - XW += x[47] * 52.076000; // C4H4 - XW += x[48] * 38.049000; // C3H2 - XW += x[49] * 54.048000; // C3H2O - XW += x[50] * 50.060000; // C4H2 - XW += x[51] * 51.068000; // I-C4H3 - XW += x[52] * 41.073000; // T-C3H5 - XW += x[53] * 57.072000; // C3H5O - XW += x[54] * 49.052000; // C4H - XW += x[55] * 98.104000; // C8H2 - XW += x[56] * 74.082000; // C6H2 - XW += x[57] * 54.092000; // C4H6 - XW += x[58] * 53.084000; // N-C4H5 - XW += x[59] * 53.084000; // I-C4H5 - XW += x[60] * 78.114000; // A1 - XW += x[61] * 100.205000; // N-C7H16 - XW += x[62] * 71.143000; // C5H11 - XW += x[63] * 57.116000; // P-C4H9 - XW += x[64] * 99.197000; // C7H15 - XW += x[65] * 56.108000; // P-C4H8 - XW += x[66] * 70.135000; // C5H10 - XW += x[67] * 98.189000; // C7H14 - XW += x[68] * 115.196000; // C7H15O - XW += x[69] * 72.107000; // C3H7CHO - XW += x[70] * 55.100000; // C4H7 - XW += x[71] * 97.181000; // C7H13 - XW += x[72] * 69.127000; // C5H9 - XW += x[73] * 71.099000; // C4H7O - XW += x[74] * 59.088000; // N-C3H7O - XW += x[75] * 114.232000; // I-C8H18 - XW += x[76] * 99.197000; // Y-C7H15 - XW += x[77] * 56.108000; // I-C4H8 - XW += x[78] * 43.089000; // I-C3H7 - XW += x[79] * 57.116000; // T-C4H9 - XW += x[80] * 113.224000; // C-C8H17 - XW += x[81] * 98.189000; // Y-C7H14 - XW += x[82] * 129.223000; // D-C8H17O - XW += x[83] * 58.080000; // CH3COCH3 - XW += x[84] * 55.100000; // I-C4H7 - XW += x[85] * 97.181000; // X-C7H13 - XW += x[86] * 70.091000; // I-C3H5CHO - XW += x[87] * 73.115000; // T-C4H9O - XW += x[88] * 71.099000; // I-C4H7O - XW += x[89] * 78.114000; // C5H4CH2 - XW += x[90] * 77.106000; // A1- - XW += x[91] * 103.144000; // A1C2H2 - XW += x[92] * 104.152000; // A1C2H3 - XW += x[93] * 102.136000; // A1C2H - XW += x[94] * 101.128000; // A1C2H* - XW += x[95] * 103.144000; // A1C2H3* - XW += x[96] * 127.166000; // A2- - XW += x[97] * 128.174000; // A2 - XW += x[98] * 127.166000; // A2* - XW += x[99] * 153.204000; // A2C2H2A - XW += x[100] * 153.204000; // A2C2H2B - XW += x[101] * 152.196000; // A2C2HA - XW += x[102] * 152.196000; // A2C2HB - XW += x[103] * 151.188000; // A2C2HA* - XW += x[104] * 151.188000; // A2C2HB* - XW += x[105] * 152.196000; // A2R5 - XW += x[106] * 151.188000; // A2R5- - XW += x[107] * 177.226000; // A2R5C2H2 - XW += x[108] * 176.218000; // A2R5C2H - XW += x[109] * 175.210000; // A2R5C2H* - XW += x[110] * 154.212000; // P2 - XW += x[111] * 153.204000; // P2- - XW += x[112] * 177.226000; // A3- - XW += x[113] * 178.234000; // A3 - XW += x[114] * 177.226000; // A3* - XW += x[115] * 201.248000; // A3R5- - XW += x[116] * 202.256000; // A3R5 - XW += x[117] * 202.256000; // A4 - XW += x[118] * 201.248000; // A4- - XW += x[119] * 226.278000; // A4R5 - XW += x[120] * 202.256000; // FLTN - XW += x[121] * 66.103000; // C5H6 - XW += x[122] * 65.095000; // C5H5 - XW += x[123] * 81.094000; // T-C5H5O - XW += x[124] * 80.086000; // C5H4O - XW += x[125] * 81.094000; // S-C5H5O - XW += x[126] * 116.163000; // C9H8 - XW += x[127] * 115.155000; // C9H7 - XW += x[128] * 91.133000; // A1CH2 - XW += x[129] * 130.146000; // C9H6O - XW += x[130] * 76.098000; // O-C6H4 - XW += x[131] * 92.141000; // A1CH3 - XW += x[132] * 94.113000; // A1OH - XW += x[133] * 108.140000; // HOA1CH3 - XW += x[134] * 107.132000; // OA1CH3 - XW += x[135] * 107.132000; // A1CH2O - XW += x[136] * 108.140000; // A1CH2OH - XW += x[137] * 106.124000; // A1CHO - XW += x[138] * 93.105000; // A1O - XW += x[139] * 91.133000; // A1CH3* - XW += x[140] * 105.160000; // A1C2H4 - XW += x[141] * 106.168000; // A1C2H5 - XW += x[142] * 137.158000; // C8H9O2 - XW += x[143] * 137.158000; // C8H8OOH - XW += x[144] * 152.149000; // OC8H7OOH - XW += x[145] * 106.168000; // A1CH3CH3 - XW += x[146] * 105.160000; // A1CH3CH2 - XW += x[147] * 120.151000; // A1CH3CHO - XW += x[148] * 142.201000; // A2CH3 - XW += x[149] * 119.143000; // A1CHOCH2 - XW += x[150] * 134.134000; // A1CHOCHO - XW += x[151] * 144.173000; // A2OH - XW += x[152] * 141.193000; // A2CH2 - XW += x[153] * 157.192000; // A2CH2O - XW += x[154] * 156.184000; // A2CHO - XW += x[155] * 143.165000; // A2O - XW += x[156] * 108.096000; // OC6H4O - XW += x[157] * 28.014000; // N2 - // Now compute conversion - amrex::Real XWinv = 1.0 / XW; - y[0] = x[0] * 1.008000 * XWinv; - y[1] = x[1] * 31.998000 * XWinv; - y[2] = x[2] * 15.999000 * XWinv; - y[3] = x[3] * 17.007000 * XWinv; - y[4] = x[4] * 2.016000 * XWinv; - y[5] = x[5] * 18.015000 * XWinv; - y[6] = x[6] * 44.009000 * XWinv; - y[7] = x[7] * 33.006000 * XWinv; - y[8] = x[8] * 34.014000 * XWinv; - y[9] = x[9] * 28.010000 * XWinv; - y[10] = x[10] * 29.018000 * XWinv; - y[11] = x[11] * 12.011000 * XWinv; - y[12] = x[12] * 13.019000 * XWinv; - y[13] = x[13] * 14.027000 * XWinv; - y[14] = x[14] * 15.035000 * XWinv; - y[15] = x[15] * 30.026000 * XWinv; - y[16] = x[16] * 41.029000 * XWinv; - y[17] = x[17] * 25.030000 * XWinv; - y[18] = x[18] * 42.037000 * XWinv; - y[19] = x[19] * 26.038000 * XWinv; - y[20] = x[20] * 14.027000 * XWinv; - y[21] = x[21] * 39.950000 * XWinv; - y[22] = x[22] * 32.042000 * XWinv; - y[23] = x[23] * 31.034000 * XWinv; - y[24] = x[24] * 31.034000 * XWinv; - y[25] = x[25] * 16.043000 * XWinv; - y[26] = x[26] * 47.033000 * XWinv; - y[27] = x[27] * 27.046000 * XWinv; - y[28] = x[28] * 28.054000 * XWinv; - y[29] = x[29] * 29.062000 * XWinv; - y[30] = x[30] * 42.037000 * XWinv; - y[31] = x[31] * 43.045000 * XWinv; - y[32] = x[32] * 44.053000 * XWinv; - y[33] = x[33] * 26.038000 * XWinv; - y[34] = x[34] * 45.061000 * XWinv; - y[35] = x[35] * 43.089000 * XWinv; - y[36] = x[36] * 30.070000 * XWinv; - y[37] = x[37] * 44.097000 * XWinv; - y[38] = x[38] * 42.081000 * XWinv; - y[39] = x[39] * 39.057000 * XWinv; - y[40] = x[40] * 40.065000 * XWinv; - y[41] = x[41] * 40.065000 * XWinv; - y[42] = x[42] * 41.073000 * XWinv; - y[43] = x[43] * 51.068000 * XWinv; - y[44] = x[44] * 56.064000 * XWinv; - y[45] = x[45] * 41.073000 * XWinv; - y[46] = x[46] * 40.021000 * XWinv; - y[47] = x[47] * 52.076000 * XWinv; - y[48] = x[48] * 38.049000 * XWinv; - y[49] = x[49] * 54.048000 * XWinv; - y[50] = x[50] * 50.060000 * XWinv; - y[51] = x[51] * 51.068000 * XWinv; - y[52] = x[52] * 41.073000 * XWinv; - y[53] = x[53] * 57.072000 * XWinv; - y[54] = x[54] * 49.052000 * XWinv; - y[55] = x[55] * 98.104000 * XWinv; - y[56] = x[56] * 74.082000 * XWinv; - y[57] = x[57] * 54.092000 * XWinv; - y[58] = x[58] * 53.084000 * XWinv; - y[59] = x[59] * 53.084000 * XWinv; - y[60] = x[60] * 78.114000 * XWinv; - y[61] = x[61] * 100.205000 * XWinv; - y[62] = x[62] * 71.143000 * XWinv; - y[63] = x[63] * 57.116000 * XWinv; - y[64] = x[64] * 99.197000 * XWinv; - y[65] = x[65] * 56.108000 * XWinv; - y[66] = x[66] * 70.135000 * XWinv; - y[67] = x[67] * 98.189000 * XWinv; - y[68] = x[68] * 115.196000 * XWinv; - y[69] = x[69] * 72.107000 * XWinv; - y[70] = x[70] * 55.100000 * XWinv; - y[71] = x[71] * 97.181000 * XWinv; - y[72] = x[72] * 69.127000 * XWinv; - y[73] = x[73] * 71.099000 * XWinv; - y[74] = x[74] * 59.088000 * XWinv; - y[75] = x[75] * 114.232000 * XWinv; - y[76] = x[76] * 99.197000 * XWinv; - y[77] = x[77] * 56.108000 * XWinv; - y[78] = x[78] * 43.089000 * XWinv; - y[79] = x[79] * 57.116000 * XWinv; - y[80] = x[80] * 113.224000 * XWinv; - y[81] = x[81] * 98.189000 * XWinv; - y[82] = x[82] * 129.223000 * XWinv; - y[83] = x[83] * 58.080000 * XWinv; - y[84] = x[84] * 55.100000 * XWinv; - y[85] = x[85] * 97.181000 * XWinv; - y[86] = x[86] * 70.091000 * XWinv; - y[87] = x[87] * 73.115000 * XWinv; - y[88] = x[88] * 71.099000 * XWinv; - y[89] = x[89] * 78.114000 * XWinv; - y[90] = x[90] * 77.106000 * XWinv; - y[91] = x[91] * 103.144000 * XWinv; - y[92] = x[92] * 104.152000 * XWinv; - y[93] = x[93] * 102.136000 * XWinv; - y[94] = x[94] * 101.128000 * XWinv; - y[95] = x[95] * 103.144000 * XWinv; - y[96] = x[96] * 127.166000 * XWinv; - y[97] = x[97] * 128.174000 * XWinv; - y[98] = x[98] * 127.166000 * XWinv; - y[99] = x[99] * 153.204000 * XWinv; - y[100] = x[100] * 153.204000 * XWinv; - y[101] = x[101] * 152.196000 * XWinv; - y[102] = x[102] * 152.196000 * XWinv; - y[103] = x[103] * 151.188000 * XWinv; - y[104] = x[104] * 151.188000 * XWinv; - y[105] = x[105] * 152.196000 * XWinv; - y[106] = x[106] * 151.188000 * XWinv; - y[107] = x[107] * 177.226000 * XWinv; - y[108] = x[108] * 176.218000 * XWinv; - y[109] = x[109] * 175.210000 * XWinv; - y[110] = x[110] * 154.212000 * XWinv; - y[111] = x[111] * 153.204000 * XWinv; - y[112] = x[112] * 177.226000 * XWinv; - y[113] = x[113] * 178.234000 * XWinv; - y[114] = x[114] * 177.226000 * XWinv; - y[115] = x[115] * 201.248000 * XWinv; - y[116] = x[116] * 202.256000 * XWinv; - y[117] = x[117] * 202.256000 * XWinv; - y[118] = x[118] * 201.248000 * XWinv; - y[119] = x[119] * 226.278000 * XWinv; - y[120] = x[120] * 202.256000 * XWinv; - y[121] = x[121] * 66.103000 * XWinv; - y[122] = x[122] * 65.095000 * XWinv; - y[123] = x[123] * 81.094000 * XWinv; - y[124] = x[124] * 80.086000 * XWinv; - y[125] = x[125] * 81.094000 * XWinv; - y[126] = x[126] * 116.163000 * XWinv; - y[127] = x[127] * 115.155000 * XWinv; - y[128] = x[128] * 91.133000 * XWinv; - y[129] = x[129] * 130.146000 * XWinv; - y[130] = x[130] * 76.098000 * XWinv; - y[131] = x[131] * 92.141000 * XWinv; - y[132] = x[132] * 94.113000 * XWinv; - y[133] = x[133] * 108.140000 * XWinv; - y[134] = x[134] * 107.132000 * XWinv; - y[135] = x[135] * 107.132000 * XWinv; - y[136] = x[136] * 108.140000 * XWinv; - y[137] = x[137] * 106.124000 * XWinv; - y[138] = x[138] * 93.105000 * XWinv; - y[139] = x[139] * 91.133000 * XWinv; - y[140] = x[140] * 105.160000 * XWinv; - y[141] = x[141] * 106.168000 * XWinv; - y[142] = x[142] * 137.158000 * XWinv; - y[143] = x[143] * 137.158000 * XWinv; - y[144] = x[144] * 152.149000 * XWinv; - y[145] = x[145] * 106.168000 * XWinv; - y[146] = x[146] * 105.160000 * XWinv; - y[147] = x[147] * 120.151000 * XWinv; - y[148] = x[148] * 142.201000 * XWinv; - y[149] = x[149] * 119.143000 * XWinv; - y[150] = x[150] * 134.134000 * XWinv; - y[151] = x[151] * 144.173000 * XWinv; - y[152] = x[152] * 141.193000 * XWinv; - y[153] = x[153] * 157.192000 * XWinv; - y[154] = x[154] * 156.184000 * XWinv; - y[155] = x[155] * 143.165000 * XWinv; - y[156] = x[156] * 108.096000 * XWinv; - y[157] = x[157] * 28.014000 * XWinv; -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT - - // Compute conversion, see Eq 10 - for (int id = 0; id < 158; ++id) { - c[id] = x[id] * PORT; - } -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCR( - const amrex::Real rho, - const amrex::Real /*T*/, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 1.008000; // H - XW += x[1] * 31.998000; // O2 - XW += x[2] * 15.999000; // O - XW += x[3] * 17.007000; // OH - XW += x[4] * 2.016000; // H2 - XW += x[5] * 18.015000; // H2O - XW += x[6] * 44.009000; // CO2 - XW += x[7] * 33.006000; // HO2 - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 28.010000; // CO - XW += x[10] * 29.018000; // HCO - XW += x[11] * 12.011000; // C - XW += x[12] * 13.019000; // CH - XW += x[13] * 14.027000; // T-CH2 - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 30.026000; // CH2O - XW += x[16] * 41.029000; // HCCO - XW += x[17] * 25.030000; // C2H - XW += x[18] * 42.037000; // CH2CO - XW += x[19] * 26.038000; // C2H2 - XW += x[20] * 14.027000; // S-CH2 - XW += x[21] * 39.950000; // AR - XW += x[22] * 32.042000; // CH3OH - XW += x[23] * 31.034000; // CH2OH - XW += x[24] * 31.034000; // CH3O - XW += x[25] * 16.043000; // CH4 - XW += x[26] * 47.033000; // CH3O2 - XW += x[27] * 27.046000; // C2H3 - XW += x[28] * 28.054000; // C2H4 - XW += x[29] * 29.062000; // C2H5 - XW += x[30] * 42.037000; // HCCOH - XW += x[31] * 43.045000; // CH2CHO - XW += x[32] * 44.053000; // CH3CHO - XW += x[33] * 26.038000; // H2C2 - XW += x[34] * 45.061000; // C2H5O - XW += x[35] * 43.089000; // N-C3H7 - XW += x[36] * 30.070000; // C2H6 - XW += x[37] * 44.097000; // C3H8 - XW += x[38] * 42.081000; // C3H6 - XW += x[39] * 39.057000; // C3H3 - XW += x[40] * 40.065000; // P-C3H4 - XW += x[41] * 40.065000; // A-C3H4 - XW += x[42] * 41.073000; // S-C3H5 - XW += x[43] * 51.068000; // N-C4H3 - XW += x[44] * 56.064000; // C2H3CHO - XW += x[45] * 41.073000; // A-C3H5 - XW += x[46] * 40.021000; // C2O - XW += x[47] * 52.076000; // C4H4 - XW += x[48] * 38.049000; // C3H2 - XW += x[49] * 54.048000; // C3H2O - XW += x[50] * 50.060000; // C4H2 - XW += x[51] * 51.068000; // I-C4H3 - XW += x[52] * 41.073000; // T-C3H5 - XW += x[53] * 57.072000; // C3H5O - XW += x[54] * 49.052000; // C4H - XW += x[55] * 98.104000; // C8H2 - XW += x[56] * 74.082000; // C6H2 - XW += x[57] * 54.092000; // C4H6 - XW += x[58] * 53.084000; // N-C4H5 - XW += x[59] * 53.084000; // I-C4H5 - XW += x[60] * 78.114000; // A1 - XW += x[61] * 100.205000; // N-C7H16 - XW += x[62] * 71.143000; // C5H11 - XW += x[63] * 57.116000; // P-C4H9 - XW += x[64] * 99.197000; // C7H15 - XW += x[65] * 56.108000; // P-C4H8 - XW += x[66] * 70.135000; // C5H10 - XW += x[67] * 98.189000; // C7H14 - XW += x[68] * 115.196000; // C7H15O - XW += x[69] * 72.107000; // C3H7CHO - XW += x[70] * 55.100000; // C4H7 - XW += x[71] * 97.181000; // C7H13 - XW += x[72] * 69.127000; // C5H9 - XW += x[73] * 71.099000; // C4H7O - XW += x[74] * 59.088000; // N-C3H7O - XW += x[75] * 114.232000; // I-C8H18 - XW += x[76] * 99.197000; // Y-C7H15 - XW += x[77] * 56.108000; // I-C4H8 - XW += x[78] * 43.089000; // I-C3H7 - XW += x[79] * 57.116000; // T-C4H9 - XW += x[80] * 113.224000; // C-C8H17 - XW += x[81] * 98.189000; // Y-C7H14 - XW += x[82] * 129.223000; // D-C8H17O - XW += x[83] * 58.080000; // CH3COCH3 - XW += x[84] * 55.100000; // I-C4H7 - XW += x[85] * 97.181000; // X-C7H13 - XW += x[86] * 70.091000; // I-C3H5CHO - XW += x[87] * 73.115000; // T-C4H9O - XW += x[88] * 71.099000; // I-C4H7O - XW += x[89] * 78.114000; // C5H4CH2 - XW += x[90] * 77.106000; // A1- - XW += x[91] * 103.144000; // A1C2H2 - XW += x[92] * 104.152000; // A1C2H3 - XW += x[93] * 102.136000; // A1C2H - XW += x[94] * 101.128000; // A1C2H* - XW += x[95] * 103.144000; // A1C2H3* - XW += x[96] * 127.166000; // A2- - XW += x[97] * 128.174000; // A2 - XW += x[98] * 127.166000; // A2* - XW += x[99] * 153.204000; // A2C2H2A - XW += x[100] * 153.204000; // A2C2H2B - XW += x[101] * 152.196000; // A2C2HA - XW += x[102] * 152.196000; // A2C2HB - XW += x[103] * 151.188000; // A2C2HA* - XW += x[104] * 151.188000; // A2C2HB* - XW += x[105] * 152.196000; // A2R5 - XW += x[106] * 151.188000; // A2R5- - XW += x[107] * 177.226000; // A2R5C2H2 - XW += x[108] * 176.218000; // A2R5C2H - XW += x[109] * 175.210000; // A2R5C2H* - XW += x[110] * 154.212000; // P2 - XW += x[111] * 153.204000; // P2- - XW += x[112] * 177.226000; // A3- - XW += x[113] * 178.234000; // A3 - XW += x[114] * 177.226000; // A3* - XW += x[115] * 201.248000; // A3R5- - XW += x[116] * 202.256000; // A3R5 - XW += x[117] * 202.256000; // A4 - XW += x[118] * 201.248000; // A4- - XW += x[119] * 226.278000; // A4R5 - XW += x[120] * 202.256000; // FLTN - XW += x[121] * 66.103000; // C5H6 - XW += x[122] * 65.095000; // C5H5 - XW += x[123] * 81.094000; // T-C5H5O - XW += x[124] * 80.086000; // C5H4O - XW += x[125] * 81.094000; // S-C5H5O - XW += x[126] * 116.163000; // C9H8 - XW += x[127] * 115.155000; // C9H7 - XW += x[128] * 91.133000; // A1CH2 - XW += x[129] * 130.146000; // C9H6O - XW += x[130] * 76.098000; // O-C6H4 - XW += x[131] * 92.141000; // A1CH3 - XW += x[132] * 94.113000; // A1OH - XW += x[133] * 108.140000; // HOA1CH3 - XW += x[134] * 107.132000; // OA1CH3 - XW += x[135] * 107.132000; // A1CH2O - XW += x[136] * 108.140000; // A1CH2OH - XW += x[137] * 106.124000; // A1CHO - XW += x[138] * 93.105000; // A1O - XW += x[139] * 91.133000; // A1CH3* - XW += x[140] * 105.160000; // A1C2H4 - XW += x[141] * 106.168000; // A1C2H5 - XW += x[142] * 137.158000; // C8H9O2 - XW += x[143] * 137.158000; // C8H8OOH - XW += x[144] * 152.149000; // OC8H7OOH - XW += x[145] * 106.168000; // A1CH3CH3 - XW += x[146] * 105.160000; // A1CH3CH2 - XW += x[147] * 120.151000; // A1CH3CHO - XW += x[148] * 142.201000; // A2CH3 - XW += x[149] * 119.143000; // A1CHOCH2 - XW += x[150] * 134.134000; // A1CHOCHO - XW += x[151] * 144.173000; // A2OH - XW += x[152] * 141.193000; // A2CH2 - XW += x[153] * 157.192000; // A2CH2O - XW += x[154] * 156.184000; // A2CHO - XW += x[155] * 143.165000; // A2O - XW += x[156] * 108.096000; // OC6H4O - XW += x[157] * 28.014000; // N2 - ROW = rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 158; ++id) { - c[id] = x[id] * ROW; - } -} - -// convert c[species] (molar conc) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTX(const amrex::Real c[], amrex::Real x[]) -{ - amrex::Real sumC = 0; - - // compute sum of c - for (int id = 0; id < 158; ++id) { - sumC += c[id]; - } - - // See Eq 13 - amrex::Real sumCinv = 1.0 / sumC; - for (int id = 0; id < 158; ++id) { - x[id] = c[id] * sumCinv; - } -} - -// convert c[species] (molar conc) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTY(const amrex::Real c[], amrex::Real y[]) -{ - amrex::Real CW = 0; // See Eq 12 in CK Manual - // compute denominator in eq 12 first - CW += c[0] * 1.008000; // H - CW += c[1] * 31.998000; // O2 - CW += c[2] * 15.999000; // O - CW += c[3] * 17.007000; // OH - CW += c[4] * 2.016000; // H2 - CW += c[5] * 18.015000; // H2O - CW += c[6] * 44.009000; // CO2 - CW += c[7] * 33.006000; // HO2 - CW += c[8] * 34.014000; // H2O2 - CW += c[9] * 28.010000; // CO - CW += c[10] * 29.018000; // HCO - CW += c[11] * 12.011000; // C - CW += c[12] * 13.019000; // CH - CW += c[13] * 14.027000; // T-CH2 - CW += c[14] * 15.035000; // CH3 - CW += c[15] * 30.026000; // CH2O - CW += c[16] * 41.029000; // HCCO - CW += c[17] * 25.030000; // C2H - CW += c[18] * 42.037000; // CH2CO - CW += c[19] * 26.038000; // C2H2 - CW += c[20] * 14.027000; // S-CH2 - CW += c[21] * 39.950000; // AR - CW += c[22] * 32.042000; // CH3OH - CW += c[23] * 31.034000; // CH2OH - CW += c[24] * 31.034000; // CH3O - CW += c[25] * 16.043000; // CH4 - CW += c[26] * 47.033000; // CH3O2 - CW += c[27] * 27.046000; // C2H3 - CW += c[28] * 28.054000; // C2H4 - CW += c[29] * 29.062000; // C2H5 - CW += c[30] * 42.037000; // HCCOH - CW += c[31] * 43.045000; // CH2CHO - CW += c[32] * 44.053000; // CH3CHO - CW += c[33] * 26.038000; // H2C2 - CW += c[34] * 45.061000; // C2H5O - CW += c[35] * 43.089000; // N-C3H7 - CW += c[36] * 30.070000; // C2H6 - CW += c[37] * 44.097000; // C3H8 - CW += c[38] * 42.081000; // C3H6 - CW += c[39] * 39.057000; // C3H3 - CW += c[40] * 40.065000; // P-C3H4 - CW += c[41] * 40.065000; // A-C3H4 - CW += c[42] * 41.073000; // S-C3H5 - CW += c[43] * 51.068000; // N-C4H3 - CW += c[44] * 56.064000; // C2H3CHO - CW += c[45] * 41.073000; // A-C3H5 - CW += c[46] * 40.021000; // C2O - CW += c[47] * 52.076000; // C4H4 - CW += c[48] * 38.049000; // C3H2 - CW += c[49] * 54.048000; // C3H2O - CW += c[50] * 50.060000; // C4H2 - CW += c[51] * 51.068000; // I-C4H3 - CW += c[52] * 41.073000; // T-C3H5 - CW += c[53] * 57.072000; // C3H5O - CW += c[54] * 49.052000; // C4H - CW += c[55] * 98.104000; // C8H2 - CW += c[56] * 74.082000; // C6H2 - CW += c[57] * 54.092000; // C4H6 - CW += c[58] * 53.084000; // N-C4H5 - CW += c[59] * 53.084000; // I-C4H5 - CW += c[60] * 78.114000; // A1 - CW += c[61] * 100.205000; // N-C7H16 - CW += c[62] * 71.143000; // C5H11 - CW += c[63] * 57.116000; // P-C4H9 - CW += c[64] * 99.197000; // C7H15 - CW += c[65] * 56.108000; // P-C4H8 - CW += c[66] * 70.135000; // C5H10 - CW += c[67] * 98.189000; // C7H14 - CW += c[68] * 115.196000; // C7H15O - CW += c[69] * 72.107000; // C3H7CHO - CW += c[70] * 55.100000; // C4H7 - CW += c[71] * 97.181000; // C7H13 - CW += c[72] * 69.127000; // C5H9 - CW += c[73] * 71.099000; // C4H7O - CW += c[74] * 59.088000; // N-C3H7O - CW += c[75] * 114.232000; // I-C8H18 - CW += c[76] * 99.197000; // Y-C7H15 - CW += c[77] * 56.108000; // I-C4H8 - CW += c[78] * 43.089000; // I-C3H7 - CW += c[79] * 57.116000; // T-C4H9 - CW += c[80] * 113.224000; // C-C8H17 - CW += c[81] * 98.189000; // Y-C7H14 - CW += c[82] * 129.223000; // D-C8H17O - CW += c[83] * 58.080000; // CH3COCH3 - CW += c[84] * 55.100000; // I-C4H7 - CW += c[85] * 97.181000; // X-C7H13 - CW += c[86] * 70.091000; // I-C3H5CHO - CW += c[87] * 73.115000; // T-C4H9O - CW += c[88] * 71.099000; // I-C4H7O - CW += c[89] * 78.114000; // C5H4CH2 - CW += c[90] * 77.106000; // A1- - CW += c[91] * 103.144000; // A1C2H2 - CW += c[92] * 104.152000; // A1C2H3 - CW += c[93] * 102.136000; // A1C2H - CW += c[94] * 101.128000; // A1C2H* - CW += c[95] * 103.144000; // A1C2H3* - CW += c[96] * 127.166000; // A2- - CW += c[97] * 128.174000; // A2 - CW += c[98] * 127.166000; // A2* - CW += c[99] * 153.204000; // A2C2H2A - CW += c[100] * 153.204000; // A2C2H2B - CW += c[101] * 152.196000; // A2C2HA - CW += c[102] * 152.196000; // A2C2HB - CW += c[103] * 151.188000; // A2C2HA* - CW += c[104] * 151.188000; // A2C2HB* - CW += c[105] * 152.196000; // A2R5 - CW += c[106] * 151.188000; // A2R5- - CW += c[107] * 177.226000; // A2R5C2H2 - CW += c[108] * 176.218000; // A2R5C2H - CW += c[109] * 175.210000; // A2R5C2H* - CW += c[110] * 154.212000; // P2 - CW += c[111] * 153.204000; // P2- - CW += c[112] * 177.226000; // A3- - CW += c[113] * 178.234000; // A3 - CW += c[114] * 177.226000; // A3* - CW += c[115] * 201.248000; // A3R5- - CW += c[116] * 202.256000; // A3R5 - CW += c[117] * 202.256000; // A4 - CW += c[118] * 201.248000; // A4- - CW += c[119] * 226.278000; // A4R5 - CW += c[120] * 202.256000; // FLTN - CW += c[121] * 66.103000; // C5H6 - CW += c[122] * 65.095000; // C5H5 - CW += c[123] * 81.094000; // T-C5H5O - CW += c[124] * 80.086000; // C5H4O - CW += c[125] * 81.094000; // S-C5H5O - CW += c[126] * 116.163000; // C9H8 - CW += c[127] * 115.155000; // C9H7 - CW += c[128] * 91.133000; // A1CH2 - CW += c[129] * 130.146000; // C9H6O - CW += c[130] * 76.098000; // O-C6H4 - CW += c[131] * 92.141000; // A1CH3 - CW += c[132] * 94.113000; // A1OH - CW += c[133] * 108.140000; // HOA1CH3 - CW += c[134] * 107.132000; // OA1CH3 - CW += c[135] * 107.132000; // A1CH2O - CW += c[136] * 108.140000; // A1CH2OH - CW += c[137] * 106.124000; // A1CHO - CW += c[138] * 93.105000; // A1O - CW += c[139] * 91.133000; // A1CH3* - CW += c[140] * 105.160000; // A1C2H4 - CW += c[141] * 106.168000; // A1C2H5 - CW += c[142] * 137.158000; // C8H9O2 - CW += c[143] * 137.158000; // C8H8OOH - CW += c[144] * 152.149000; // OC8H7OOH - CW += c[145] * 106.168000; // A1CH3CH3 - CW += c[146] * 105.160000; // A1CH3CH2 - CW += c[147] * 120.151000; // A1CH3CHO - CW += c[148] * 142.201000; // A2CH3 - CW += c[149] * 119.143000; // A1CHOCH2 - CW += c[150] * 134.134000; // A1CHOCHO - CW += c[151] * 144.173000; // A2OH - CW += c[152] * 141.193000; // A2CH2 - CW += c[153] * 157.192000; // A2CH2O - CW += c[154] * 156.184000; // A2CHO - CW += c[155] * 143.165000; // A2O - CW += c[156] * 108.096000; // OC6H4O - CW += c[157] * 28.014000; // N2 - // Now compute conversion - amrex::Real CWinv = 1.0 / CW; - y[0] = c[0] * 1.008000 * CWinv; - y[1] = c[1] * 31.998000 * CWinv; - y[2] = c[2] * 15.999000 * CWinv; - y[3] = c[3] * 17.007000 * CWinv; - y[4] = c[4] * 2.016000 * CWinv; - y[5] = c[5] * 18.015000 * CWinv; - y[6] = c[6] * 44.009000 * CWinv; - y[7] = c[7] * 33.006000 * CWinv; - y[8] = c[8] * 34.014000 * CWinv; - y[9] = c[9] * 28.010000 * CWinv; - y[10] = c[10] * 29.018000 * CWinv; - y[11] = c[11] * 12.011000 * CWinv; - y[12] = c[12] * 13.019000 * CWinv; - y[13] = c[13] * 14.027000 * CWinv; - y[14] = c[14] * 15.035000 * CWinv; - y[15] = c[15] * 30.026000 * CWinv; - y[16] = c[16] * 41.029000 * CWinv; - y[17] = c[17] * 25.030000 * CWinv; - y[18] = c[18] * 42.037000 * CWinv; - y[19] = c[19] * 26.038000 * CWinv; - y[20] = c[20] * 14.027000 * CWinv; - y[21] = c[21] * 39.950000 * CWinv; - y[22] = c[22] * 32.042000 * CWinv; - y[23] = c[23] * 31.034000 * CWinv; - y[24] = c[24] * 31.034000 * CWinv; - y[25] = c[25] * 16.043000 * CWinv; - y[26] = c[26] * 47.033000 * CWinv; - y[27] = c[27] * 27.046000 * CWinv; - y[28] = c[28] * 28.054000 * CWinv; - y[29] = c[29] * 29.062000 * CWinv; - y[30] = c[30] * 42.037000 * CWinv; - y[31] = c[31] * 43.045000 * CWinv; - y[32] = c[32] * 44.053000 * CWinv; - y[33] = c[33] * 26.038000 * CWinv; - y[34] = c[34] * 45.061000 * CWinv; - y[35] = c[35] * 43.089000 * CWinv; - y[36] = c[36] * 30.070000 * CWinv; - y[37] = c[37] * 44.097000 * CWinv; - y[38] = c[38] * 42.081000 * CWinv; - y[39] = c[39] * 39.057000 * CWinv; - y[40] = c[40] * 40.065000 * CWinv; - y[41] = c[41] * 40.065000 * CWinv; - y[42] = c[42] * 41.073000 * CWinv; - y[43] = c[43] * 51.068000 * CWinv; - y[44] = c[44] * 56.064000 * CWinv; - y[45] = c[45] * 41.073000 * CWinv; - y[46] = c[46] * 40.021000 * CWinv; - y[47] = c[47] * 52.076000 * CWinv; - y[48] = c[48] * 38.049000 * CWinv; - y[49] = c[49] * 54.048000 * CWinv; - y[50] = c[50] * 50.060000 * CWinv; - y[51] = c[51] * 51.068000 * CWinv; - y[52] = c[52] * 41.073000 * CWinv; - y[53] = c[53] * 57.072000 * CWinv; - y[54] = c[54] * 49.052000 * CWinv; - y[55] = c[55] * 98.104000 * CWinv; - y[56] = c[56] * 74.082000 * CWinv; - y[57] = c[57] * 54.092000 * CWinv; - y[58] = c[58] * 53.084000 * CWinv; - y[59] = c[59] * 53.084000 * CWinv; - y[60] = c[60] * 78.114000 * CWinv; - y[61] = c[61] * 100.205000 * CWinv; - y[62] = c[62] * 71.143000 * CWinv; - y[63] = c[63] * 57.116000 * CWinv; - y[64] = c[64] * 99.197000 * CWinv; - y[65] = c[65] * 56.108000 * CWinv; - y[66] = c[66] * 70.135000 * CWinv; - y[67] = c[67] * 98.189000 * CWinv; - y[68] = c[68] * 115.196000 * CWinv; - y[69] = c[69] * 72.107000 * CWinv; - y[70] = c[70] * 55.100000 * CWinv; - y[71] = c[71] * 97.181000 * CWinv; - y[72] = c[72] * 69.127000 * CWinv; - y[73] = c[73] * 71.099000 * CWinv; - y[74] = c[74] * 59.088000 * CWinv; - y[75] = c[75] * 114.232000 * CWinv; - y[76] = c[76] * 99.197000 * CWinv; - y[77] = c[77] * 56.108000 * CWinv; - y[78] = c[78] * 43.089000 * CWinv; - y[79] = c[79] * 57.116000 * CWinv; - y[80] = c[80] * 113.224000 * CWinv; - y[81] = c[81] * 98.189000 * CWinv; - y[82] = c[82] * 129.223000 * CWinv; - y[83] = c[83] * 58.080000 * CWinv; - y[84] = c[84] * 55.100000 * CWinv; - y[85] = c[85] * 97.181000 * CWinv; - y[86] = c[86] * 70.091000 * CWinv; - y[87] = c[87] * 73.115000 * CWinv; - y[88] = c[88] * 71.099000 * CWinv; - y[89] = c[89] * 78.114000 * CWinv; - y[90] = c[90] * 77.106000 * CWinv; - y[91] = c[91] * 103.144000 * CWinv; - y[92] = c[92] * 104.152000 * CWinv; - y[93] = c[93] * 102.136000 * CWinv; - y[94] = c[94] * 101.128000 * CWinv; - y[95] = c[95] * 103.144000 * CWinv; - y[96] = c[96] * 127.166000 * CWinv; - y[97] = c[97] * 128.174000 * CWinv; - y[98] = c[98] * 127.166000 * CWinv; - y[99] = c[99] * 153.204000 * CWinv; - y[100] = c[100] * 153.204000 * CWinv; - y[101] = c[101] * 152.196000 * CWinv; - y[102] = c[102] * 152.196000 * CWinv; - y[103] = c[103] * 151.188000 * CWinv; - y[104] = c[104] * 151.188000 * CWinv; - y[105] = c[105] * 152.196000 * CWinv; - y[106] = c[106] * 151.188000 * CWinv; - y[107] = c[107] * 177.226000 * CWinv; - y[108] = c[108] * 176.218000 * CWinv; - y[109] = c[109] * 175.210000 * CWinv; - y[110] = c[110] * 154.212000 * CWinv; - y[111] = c[111] * 153.204000 * CWinv; - y[112] = c[112] * 177.226000 * CWinv; - y[113] = c[113] * 178.234000 * CWinv; - y[114] = c[114] * 177.226000 * CWinv; - y[115] = c[115] * 201.248000 * CWinv; - y[116] = c[116] * 202.256000 * CWinv; - y[117] = c[117] * 202.256000 * CWinv; - y[118] = c[118] * 201.248000 * CWinv; - y[119] = c[119] * 226.278000 * CWinv; - y[120] = c[120] * 202.256000 * CWinv; - y[121] = c[121] * 66.103000 * CWinv; - y[122] = c[122] * 65.095000 * CWinv; - y[123] = c[123] * 81.094000 * CWinv; - y[124] = c[124] * 80.086000 * CWinv; - y[125] = c[125] * 81.094000 * CWinv; - y[126] = c[126] * 116.163000 * CWinv; - y[127] = c[127] * 115.155000 * CWinv; - y[128] = c[128] * 91.133000 * CWinv; - y[129] = c[129] * 130.146000 * CWinv; - y[130] = c[130] * 76.098000 * CWinv; - y[131] = c[131] * 92.141000 * CWinv; - y[132] = c[132] * 94.113000 * CWinv; - y[133] = c[133] * 108.140000 * CWinv; - y[134] = c[134] * 107.132000 * CWinv; - y[135] = c[135] * 107.132000 * CWinv; - y[136] = c[136] * 108.140000 * CWinv; - y[137] = c[137] * 106.124000 * CWinv; - y[138] = c[138] * 93.105000 * CWinv; - y[139] = c[139] * 91.133000 * CWinv; - y[140] = c[140] * 105.160000 * CWinv; - y[141] = c[141] * 106.168000 * CWinv; - y[142] = c[142] * 137.158000 * CWinv; - y[143] = c[143] * 137.158000 * CWinv; - y[144] = c[144] * 152.149000 * CWinv; - y[145] = c[145] * 106.168000 * CWinv; - y[146] = c[146] * 105.160000 * CWinv; - y[147] = c[147] * 120.151000 * CWinv; - y[148] = c[148] * 142.201000 * CWinv; - y[149] = c[149] * 119.143000 * CWinv; - y[150] = c[150] * 134.134000 * CWinv; - y[151] = c[151] * 144.173000 * CWinv; - y[152] = c[152] * 141.193000 * CWinv; - y[153] = c[153] * 157.192000 * CWinv; - y[154] = c[154] * 156.184000 * CWinv; - y[155] = c[155] * 143.165000 * CWinv; - y[156] = c[156] * 108.096000 * CWinv; - y[157] = c[157] * 28.014000 * CWinv; -} - -// get specific heat at constant volume as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVML(const amrex::Real T, amrex::Real cvml[]) -{ - cv_R(cvml, T); - - // convert to chemkin units - for (int id = 0; id < 158; ++id) { - cvml[id] *= 8.31446261815324e+07; - } -} - -// get specific heat at constant pressure as a -// function of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPML(const amrex::Real T, amrex::Real cpml[]) -{ - cp_R(cpml, T); - - // convert to chemkin units - for (int id = 0; id < 158; ++id) { - cpml[id] *= 8.31446261815324e+07; - } -} - -// get internal energy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUML(const amrex::Real T, amrex::Real uml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); - - // convert to chemkin units - for (int id = 0; id < 158; ++id) { - uml[id] *= RT; - } -} - -// get enthalpy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHML(const amrex::Real T, amrex::Real hml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); - - // convert to chemkin units - for (int id = 0; id < 158; ++id) { - hml[id] *= RT; - } -} - -// Returns the standard-state entropies in molar units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSML(const amrex::Real T, amrex::Real sml[]) -{ - speciesEntropy(sml, T); - - // convert to chemkin units - for (int id = 0; id < 158; ++id) { - sml[id] *= 8.31446261815324e+07; - } -} - -// Returns the specific heats at constant volume -// in mass units (Eq. 29) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVMS(const amrex::Real T, amrex::Real cvms[]) -{ - cv_R(cvms, T); - // multiply by R/molecularweight - cvms[0] *= 8.248474819596468e+07; // H - cvms[1] *= 2.598431970171023e+06; // O2 - cvms[2] *= 5.196863940342046e+06; // O - cvms[3] *= 4.888847308845322e+06; // OH - cvms[4] *= 4.124237409798234e+07; // H2 - cvms[5] *= 4.615299815794193e+06; // H2O - cvms[6] *= 1.889264154639560e+06; // CO2 - cvms[7] *= 2.519076112874398e+06; // HO2 - cvms[8] *= 2.444423654422661e+06; // H2O2 - cvms[9] *= 2.968390795484913e+06; // CO - cvms[10] *= 2.865277627042952e+06; // HCO - cvms[11] *= 6.922373339566431e+06; // C - cvms[12] *= 6.386406496776436e+06; // CH - cvms[13] *= 5.927470320206203e+06; // T-CH2 - cvms[14] *= 5.530071578419182e+06; // CH3 - cvms[15] *= 2.769087663409458e+06; // CH2O - cvms[16] *= 2.026484344769124e+06; // HCCO - cvms[17] *= 3.321798888594982e+06; // C2H - cvms[18] *= 1.977891528451897e+06; // CH2CO - cvms[19] *= 3.193203248388218e+06; // C2H2 - cvms[20] *= 5.927470320206203e+06; // S-CH2 - cvms[21] *= 2.081217176008320e+06; // AR - cvms[22] *= 2.594863809423020e+06; // CH3OH - cvms[23] *= 2.679146297013998e+06; // CH2OH - cvms[24] *= 2.679146297013998e+06; // CH3O - cvms[25] *= 5.182610869633635e+06; // CH4 - cvms[26] *= 1.767793382976472e+06; // CH3O2 - cvms[27] *= 3.074193085170909e+06; // C2H3 - cvms[28] *= 2.963735160103101e+06; // C2H4 - cvms[29] *= 2.860939583701480e+06; // C2H5 - cvms[30] *= 1.977891528451897e+06; // HCCOH - cvms[31] *= 1.931574542491170e+06; // CH2CHO - cvms[32] *= 1.887377163451579e+06; // CH3CHO - cvms[33] *= 3.193203248388218e+06; // H2C2 - cvms[34] *= 1.845157146568705e+06; // C2H5O - cvms[35] *= 1.929602130045543e+06; // N-C3H7 - cvms[36] *= 2.765035789209591e+06; // C2H6 - cvms[37] *= 1.885493937944359e+06; // C3H8 - cvms[38] *= 1.975823440068734e+06; // C3H6 - cvms[39] *= 2.128802165592145e+06; // C3H3 - cvms[40] *= 2.075243384039246e+06; // P-C3H4 - cvms[41] *= 2.075243384039246e+06; // A-C3H4 - cvms[42] *= 2.024313446340233e+06; // S-C3H5 - cvms[43] *= 1.628115966584405e+06; // N-C4H3 - cvms[44] *= 1.483030575441146e+06; // C2H3CHO - cvms[45] *= 2.024313446340233e+06; // A-C3H5 - cvms[46] *= 2.077524953937493e+06; // C2O - cvms[47] *= 1.596601624194109e+06; // C4H4 - cvms[48] *= 2.185198722214313e+06; // C3H2 - cvms[49] *= 1.538347879320833e+06; // C3H2O - cvms[50] *= 1.660899444297491e+06; // C4H2 - cvms[51] *= 1.628115966584405e+06; // I-C4H3 - cvms[52] *= 2.024313446340233e+06; // T-C3H5 - cvms[53] *= 1.456837436598199e+06; // C3H5O - cvms[54] *= 1.695030298082288e+06; // C4H - cvms[55] *= 8.475151490411441e+05; // C8H2 - cvms[56] *= 1.122332363887751e+06; // C6H2 - cvms[57] *= 1.537096542585454e+06; // C4H6 - cvms[58] *= 1.566284119160809e+06; // N-C4H5 - cvms[59] *= 1.566284119160809e+06; // I-C4H5 - cvms[60] *= 1.064401082796072e+06; // A1 - cvms[61] *= 8.297452839831585e+05; // N-C7H16 - cvms[62] *= 1.168697218019094e+06; // C5H11 - cvms[63] *= 1.455715144294635e+06; // P-C4H9 - cvms[64] *= 8.381768216935230e+05; // C7H15 - cvms[65] *= 1.481867580051551e+06; // P-C4H8 - cvms[66] *= 1.185494064041241e+06; // C5H10 - cvms[67] *= 8.467814743151718e+05; // C7H14 - cvms[68] *= 7.217666080552484e+05; // C7H15O - cvms[69] *= 1.153072880324135e+06; // C3H7CHO - cvms[70] *= 1.508976881697503e+06; // C4H7 - cvms[71] *= 8.555646286983299e+05; // C7H13 - cvms[72] *= 1.202780768462864e+06; // C5H9 - cvms[73] *= 1.169420472602040e+06; // C4H7O - cvms[74] *= 1.407132178810120e+06; // N-C3H7O - cvms[75] *= 7.278575721473177e+05; // I-C8H18 - cvms[76] *= 8.381768216935230e+05; // Y-C7H15 - cvms[77] *= 1.481867580051551e+06; // I-C4H8 - cvms[78] *= 1.929602130045543e+06; // I-C3H7 - cvms[79] *= 1.455715144294635e+06; // T-C4H9 - cvms[80] *= 7.343374742239490e+05; // C-C8H17 - cvms[81] *= 8.467814743151718e+05; // Y-C7H14 - cvms[82] *= 6.434197177091725e+05; // D-C8H17O - cvms[83] *= 1.431553481086990e+06; // CH3COCH3 - cvms[84] *= 1.508976881697503e+06; // I-C4H7 - cvms[85] *= 8.555646286983299e+05; // X-C7H13 - cvms[86] *= 1.186238264278330e+06; // I-C3H5CHO - cvms[87] *= 1.137176040231586e+06; // T-C4H9O - cvms[88] *= 1.169420472602040e+06; // I-C4H7O - cvms[89] *= 1.064401082796072e+06; // C5H4CH2 - cvms[90] *= 1.078315905137504e+06; // A1- - cvms[91] *= 8.061024022874079e+05; // A1C2H2 - cvms[92] *= 7.983008120970544e+05; // A1C2H3 - cvms[93] *= 8.140579832922026e+05; // A1C2H - cvms[94] *= 8.221721598521912e+05; // A1C2H* - cvms[95] *= 8.061024022874079e+05; // A1C2H3* - cvms[96] *= 6.538274867616533e+05; // A2- - cvms[97] *= 6.486855850760093e+05; // A2 - cvms[98] *= 6.538274867616533e+05; // A2* - cvms[99] *= 5.427053221948016e+05; // A2C2H2A - cvms[100] *= 5.427053221948016e+05; // A2C2H2B - cvms[101] *= 5.462996805535783e+05; // A2C2HA - cvms[102] *= 5.462996805535783e+05; // A2C2HB - cvms[103] *= 5.499419674943276e+05; // A2C2HA* - cvms[104] *= 5.499419674943276e+05; // A2C2HB* - cvms[105] *= 5.462996805535783e+05; // A2R5 - cvms[106] *= 5.499419674943276e+05; // A2R5- - cvms[107] *= 4.691446299162222e+05; // A2R5C2H2 - cvms[108] *= 4.718282251616316e+05; // A2R5C2H - cvms[109] *= 4.745426983707117e+05; // A2R5C2H* - cvms[110] *= 5.391579525687520e+05; // P2 - cvms[111] *= 5.427053221948016e+05; // P2- - cvms[112] *= 4.691446299162222e+05; // A3- - cvms[113] *= 4.664913887447535e+05; // A3 - cvms[114] *= 4.691446299162222e+05; // A3* - cvms[115] *= 4.131451054496561e+05; // A3R5- - cvms[116] *= 4.110860799260956e+05; // A3R5 - cvms[117] *= 4.110860799260956e+05; // A4 - cvms[118] *= 4.131451054496561e+05; // A4- - cvms[119] *= 3.674445866656608e+05; // A4R5 - cvms[120] *= 4.110860799260956e+05; // FLTN - cvms[121] *= 1.257804126613503e+06; // C5H6 - cvms[122] *= 1.277281299355287e+06; // C5H5 - cvms[123] *= 1.025287027172570e+06; // T-C5H5O - cvms[124] *= 1.038191771115206e+06; // C5H4O - cvms[125] *= 1.025287027172570e+06; // S-C5H5O - cvms[126] *= 7.157582550513711e+05; // C9H8 - cvms[127] *= 7.220235871784326e+05; // C9H7 - cvms[128] *= 9.123437852537764e+05; // A1CH2 - cvms[129] *= 6.388565624877630e+05; // C9H6O - cvms[130] *= 1.092599361107157e+06; // O-C6H4 - cvms[131] *= 9.023629674252765e+05; // A1CH3 - cvms[132] *= 8.834552737829247e+05; // A1OH - cvms[133] *= 7.688609781906086e+05; // HOA1CH3 - cvms[134] *= 7.760951553367099e+05; // OA1CH3 - cvms[135] *= 7.760951553367099e+05; // A1CH2O - cvms[136] *= 7.688609781906086e+05; // A1CH2OH - cvms[137] *= 7.834667575810599e+05; // A1CHO - cvms[138] *= 8.930199901351420e+05; // A1O - cvms[139] *= 9.123437852537764e+05; // A1CH3* - cvms[140] *= 7.906487845334006e+05; // A1C2H4 - cvms[141] *= 7.831420595804047e+05; // A1C2H5 - cvms[142] *= 6.061959651025271e+05; // C8H9O2 - cvms[143] *= 6.061959651025271e+05; // C8H8OOH - cvms[144] *= 5.464684367398563e+05; // OC8H7OOH - cvms[145] *= 7.831420595804047e+05; // A1CH3CH3 - cvms[146] *= 7.906487845334006e+05; // A1CH3CH2 - cvms[147] *= 6.920011167741626e+05; // A1CH3CHO - cvms[148] *= 5.846979007287740e+05; // A2CH3 - cvms[149] *= 6.978557379076607e+05; // A1CHOCH2 - cvms[150] *= 6.198624225142947e+05; // A1CHOCHO - cvms[151] *= 5.767003959238721e+05; // A2OH - cvms[152] *= 5.888721550043728e+05; // A2CH2 - cvms[153] *= 5.289367536613339e+05; // A2CH2O - cvms[154] *= 5.323504724013498e+05; // A2CHO - cvms[155] *= 5.807608436526554e+05; // A2O - cvms[156] *= 7.691739396604166e+05; // OC6H4O - cvms[157] *= 2.967966951578939e+06; // N2 -} - -// Returns the specific heats at constant pressure -// in mass units (Eq. 26) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPMS(const amrex::Real T, amrex::Real cpms[]) -{ - cp_R(cpms, T); - // multiply by R/molecularweight - cpms[0] *= 8.248474819596468e+07; // H - cpms[1] *= 2.598431970171023e+06; // O2 - cpms[2] *= 5.196863940342046e+06; // O - cpms[3] *= 4.888847308845322e+06; // OH - cpms[4] *= 4.124237409798234e+07; // H2 - cpms[5] *= 4.615299815794193e+06; // H2O - cpms[6] *= 1.889264154639560e+06; // CO2 - cpms[7] *= 2.519076112874398e+06; // HO2 - cpms[8] *= 2.444423654422661e+06; // H2O2 - cpms[9] *= 2.968390795484913e+06; // CO - cpms[10] *= 2.865277627042952e+06; // HCO - cpms[11] *= 6.922373339566431e+06; // C - cpms[12] *= 6.386406496776436e+06; // CH - cpms[13] *= 5.927470320206203e+06; // T-CH2 - cpms[14] *= 5.530071578419182e+06; // CH3 - cpms[15] *= 2.769087663409458e+06; // CH2O - cpms[16] *= 2.026484344769124e+06; // HCCO - cpms[17] *= 3.321798888594982e+06; // C2H - cpms[18] *= 1.977891528451897e+06; // CH2CO - cpms[19] *= 3.193203248388218e+06; // C2H2 - cpms[20] *= 5.927470320206203e+06; // S-CH2 - cpms[21] *= 2.081217176008320e+06; // AR - cpms[22] *= 2.594863809423020e+06; // CH3OH - cpms[23] *= 2.679146297013998e+06; // CH2OH - cpms[24] *= 2.679146297013998e+06; // CH3O - cpms[25] *= 5.182610869633635e+06; // CH4 - cpms[26] *= 1.767793382976472e+06; // CH3O2 - cpms[27] *= 3.074193085170909e+06; // C2H3 - cpms[28] *= 2.963735160103101e+06; // C2H4 - cpms[29] *= 2.860939583701480e+06; // C2H5 - cpms[30] *= 1.977891528451897e+06; // HCCOH - cpms[31] *= 1.931574542491170e+06; // CH2CHO - cpms[32] *= 1.887377163451579e+06; // CH3CHO - cpms[33] *= 3.193203248388218e+06; // H2C2 - cpms[34] *= 1.845157146568705e+06; // C2H5O - cpms[35] *= 1.929602130045543e+06; // N-C3H7 - cpms[36] *= 2.765035789209591e+06; // C2H6 - cpms[37] *= 1.885493937944359e+06; // C3H8 - cpms[38] *= 1.975823440068734e+06; // C3H6 - cpms[39] *= 2.128802165592145e+06; // C3H3 - cpms[40] *= 2.075243384039246e+06; // P-C3H4 - cpms[41] *= 2.075243384039246e+06; // A-C3H4 - cpms[42] *= 2.024313446340233e+06; // S-C3H5 - cpms[43] *= 1.628115966584405e+06; // N-C4H3 - cpms[44] *= 1.483030575441146e+06; // C2H3CHO - cpms[45] *= 2.024313446340233e+06; // A-C3H5 - cpms[46] *= 2.077524953937493e+06; // C2O - cpms[47] *= 1.596601624194109e+06; // C4H4 - cpms[48] *= 2.185198722214313e+06; // C3H2 - cpms[49] *= 1.538347879320833e+06; // C3H2O - cpms[50] *= 1.660899444297491e+06; // C4H2 - cpms[51] *= 1.628115966584405e+06; // I-C4H3 - cpms[52] *= 2.024313446340233e+06; // T-C3H5 - cpms[53] *= 1.456837436598199e+06; // C3H5O - cpms[54] *= 1.695030298082288e+06; // C4H - cpms[55] *= 8.475151490411441e+05; // C8H2 - cpms[56] *= 1.122332363887751e+06; // C6H2 - cpms[57] *= 1.537096542585454e+06; // C4H6 - cpms[58] *= 1.566284119160809e+06; // N-C4H5 - cpms[59] *= 1.566284119160809e+06; // I-C4H5 - cpms[60] *= 1.064401082796072e+06; // A1 - cpms[61] *= 8.297452839831585e+05; // N-C7H16 - cpms[62] *= 1.168697218019094e+06; // C5H11 - cpms[63] *= 1.455715144294635e+06; // P-C4H9 - cpms[64] *= 8.381768216935230e+05; // C7H15 - cpms[65] *= 1.481867580051551e+06; // P-C4H8 - cpms[66] *= 1.185494064041241e+06; // C5H10 - cpms[67] *= 8.467814743151718e+05; // C7H14 - cpms[68] *= 7.217666080552484e+05; // C7H15O - cpms[69] *= 1.153072880324135e+06; // C3H7CHO - cpms[70] *= 1.508976881697503e+06; // C4H7 - cpms[71] *= 8.555646286983299e+05; // C7H13 - cpms[72] *= 1.202780768462864e+06; // C5H9 - cpms[73] *= 1.169420472602040e+06; // C4H7O - cpms[74] *= 1.407132178810120e+06; // N-C3H7O - cpms[75] *= 7.278575721473177e+05; // I-C8H18 - cpms[76] *= 8.381768216935230e+05; // Y-C7H15 - cpms[77] *= 1.481867580051551e+06; // I-C4H8 - cpms[78] *= 1.929602130045543e+06; // I-C3H7 - cpms[79] *= 1.455715144294635e+06; // T-C4H9 - cpms[80] *= 7.343374742239490e+05; // C-C8H17 - cpms[81] *= 8.467814743151718e+05; // Y-C7H14 - cpms[82] *= 6.434197177091725e+05; // D-C8H17O - cpms[83] *= 1.431553481086990e+06; // CH3COCH3 - cpms[84] *= 1.508976881697503e+06; // I-C4H7 - cpms[85] *= 8.555646286983299e+05; // X-C7H13 - cpms[86] *= 1.186238264278330e+06; // I-C3H5CHO - cpms[87] *= 1.137176040231586e+06; // T-C4H9O - cpms[88] *= 1.169420472602040e+06; // I-C4H7O - cpms[89] *= 1.064401082796072e+06; // C5H4CH2 - cpms[90] *= 1.078315905137504e+06; // A1- - cpms[91] *= 8.061024022874079e+05; // A1C2H2 - cpms[92] *= 7.983008120970544e+05; // A1C2H3 - cpms[93] *= 8.140579832922026e+05; // A1C2H - cpms[94] *= 8.221721598521912e+05; // A1C2H* - cpms[95] *= 8.061024022874079e+05; // A1C2H3* - cpms[96] *= 6.538274867616533e+05; // A2- - cpms[97] *= 6.486855850760093e+05; // A2 - cpms[98] *= 6.538274867616533e+05; // A2* - cpms[99] *= 5.427053221948016e+05; // A2C2H2A - cpms[100] *= 5.427053221948016e+05; // A2C2H2B - cpms[101] *= 5.462996805535783e+05; // A2C2HA - cpms[102] *= 5.462996805535783e+05; // A2C2HB - cpms[103] *= 5.499419674943276e+05; // A2C2HA* - cpms[104] *= 5.499419674943276e+05; // A2C2HB* - cpms[105] *= 5.462996805535783e+05; // A2R5 - cpms[106] *= 5.499419674943276e+05; // A2R5- - cpms[107] *= 4.691446299162222e+05; // A2R5C2H2 - cpms[108] *= 4.718282251616316e+05; // A2R5C2H - cpms[109] *= 4.745426983707117e+05; // A2R5C2H* - cpms[110] *= 5.391579525687520e+05; // P2 - cpms[111] *= 5.427053221948016e+05; // P2- - cpms[112] *= 4.691446299162222e+05; // A3- - cpms[113] *= 4.664913887447535e+05; // A3 - cpms[114] *= 4.691446299162222e+05; // A3* - cpms[115] *= 4.131451054496561e+05; // A3R5- - cpms[116] *= 4.110860799260956e+05; // A3R5 - cpms[117] *= 4.110860799260956e+05; // A4 - cpms[118] *= 4.131451054496561e+05; // A4- - cpms[119] *= 3.674445866656608e+05; // A4R5 - cpms[120] *= 4.110860799260956e+05; // FLTN - cpms[121] *= 1.257804126613503e+06; // C5H6 - cpms[122] *= 1.277281299355287e+06; // C5H5 - cpms[123] *= 1.025287027172570e+06; // T-C5H5O - cpms[124] *= 1.038191771115206e+06; // C5H4O - cpms[125] *= 1.025287027172570e+06; // S-C5H5O - cpms[126] *= 7.157582550513711e+05; // C9H8 - cpms[127] *= 7.220235871784326e+05; // C9H7 - cpms[128] *= 9.123437852537764e+05; // A1CH2 - cpms[129] *= 6.388565624877630e+05; // C9H6O - cpms[130] *= 1.092599361107157e+06; // O-C6H4 - cpms[131] *= 9.023629674252765e+05; // A1CH3 - cpms[132] *= 8.834552737829247e+05; // A1OH - cpms[133] *= 7.688609781906086e+05; // HOA1CH3 - cpms[134] *= 7.760951553367099e+05; // OA1CH3 - cpms[135] *= 7.760951553367099e+05; // A1CH2O - cpms[136] *= 7.688609781906086e+05; // A1CH2OH - cpms[137] *= 7.834667575810599e+05; // A1CHO - cpms[138] *= 8.930199901351420e+05; // A1O - cpms[139] *= 9.123437852537764e+05; // A1CH3* - cpms[140] *= 7.906487845334006e+05; // A1C2H4 - cpms[141] *= 7.831420595804047e+05; // A1C2H5 - cpms[142] *= 6.061959651025271e+05; // C8H9O2 - cpms[143] *= 6.061959651025271e+05; // C8H8OOH - cpms[144] *= 5.464684367398563e+05; // OC8H7OOH - cpms[145] *= 7.831420595804047e+05; // A1CH3CH3 - cpms[146] *= 7.906487845334006e+05; // A1CH3CH2 - cpms[147] *= 6.920011167741626e+05; // A1CH3CHO - cpms[148] *= 5.846979007287740e+05; // A2CH3 - cpms[149] *= 6.978557379076607e+05; // A1CHOCH2 - cpms[150] *= 6.198624225142947e+05; // A1CHOCHO - cpms[151] *= 5.767003959238721e+05; // A2OH - cpms[152] *= 5.888721550043728e+05; // A2CH2 - cpms[153] *= 5.289367536613339e+05; // A2CH2O - cpms[154] *= 5.323504724013498e+05; // A2CHO - cpms[155] *= 5.807608436526554e+05; // A2O - cpms[156] *= 7.691739396604166e+05; // OC6H4O - cpms[157] *= 2.967966951578939e+06; // N2 -} - -// Returns internal energy in mass units (Eq 30.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUMS(const amrex::Real T, amrex::Real ums[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesInternalEnergy(ums, T); - - for (int i = 0; i < 158; i++) { - ums[i] *= RT * imw(i); - } -} - -// Returns enthalpy in mass units (Eq 27.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHMS(const amrex::Real T, amrex::Real hms[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesEnthalpy(hms, T); - - for (int i = 0; i < 158; i++) { - hms[i] *= RT * imw(i); - } -} - -// Returns the entropies in mass units (Eq 28.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSMS(const amrex::Real T, amrex::Real sms[]) -{ - speciesEntropy(sms, T); - // multiply by R/molecularweight - sms[0] *= 8.248474819596468e+07; // H - sms[1] *= 2.598431970171023e+06; // O2 - sms[2] *= 5.196863940342046e+06; // O - sms[3] *= 4.888847308845322e+06; // OH - sms[4] *= 4.124237409798234e+07; // H2 - sms[5] *= 4.615299815794193e+06; // H2O - sms[6] *= 1.889264154639560e+06; // CO2 - sms[7] *= 2.519076112874398e+06; // HO2 - sms[8] *= 2.444423654422661e+06; // H2O2 - sms[9] *= 2.968390795484913e+06; // CO - sms[10] *= 2.865277627042952e+06; // HCO - sms[11] *= 6.922373339566431e+06; // C - sms[12] *= 6.386406496776436e+06; // CH - sms[13] *= 5.927470320206203e+06; // T-CH2 - sms[14] *= 5.530071578419182e+06; // CH3 - sms[15] *= 2.769087663409458e+06; // CH2O - sms[16] *= 2.026484344769124e+06; // HCCO - sms[17] *= 3.321798888594982e+06; // C2H - sms[18] *= 1.977891528451897e+06; // CH2CO - sms[19] *= 3.193203248388218e+06; // C2H2 - sms[20] *= 5.927470320206203e+06; // S-CH2 - sms[21] *= 2.081217176008320e+06; // AR - sms[22] *= 2.594863809423020e+06; // CH3OH - sms[23] *= 2.679146297013998e+06; // CH2OH - sms[24] *= 2.679146297013998e+06; // CH3O - sms[25] *= 5.182610869633635e+06; // CH4 - sms[26] *= 1.767793382976472e+06; // CH3O2 - sms[27] *= 3.074193085170909e+06; // C2H3 - sms[28] *= 2.963735160103101e+06; // C2H4 - sms[29] *= 2.860939583701480e+06; // C2H5 - sms[30] *= 1.977891528451897e+06; // HCCOH - sms[31] *= 1.931574542491170e+06; // CH2CHO - sms[32] *= 1.887377163451579e+06; // CH3CHO - sms[33] *= 3.193203248388218e+06; // H2C2 - sms[34] *= 1.845157146568705e+06; // C2H5O - sms[35] *= 1.929602130045543e+06; // N-C3H7 - sms[36] *= 2.765035789209591e+06; // C2H6 - sms[37] *= 1.885493937944359e+06; // C3H8 - sms[38] *= 1.975823440068734e+06; // C3H6 - sms[39] *= 2.128802165592145e+06; // C3H3 - sms[40] *= 2.075243384039246e+06; // P-C3H4 - sms[41] *= 2.075243384039246e+06; // A-C3H4 - sms[42] *= 2.024313446340233e+06; // S-C3H5 - sms[43] *= 1.628115966584405e+06; // N-C4H3 - sms[44] *= 1.483030575441146e+06; // C2H3CHO - sms[45] *= 2.024313446340233e+06; // A-C3H5 - sms[46] *= 2.077524953937493e+06; // C2O - sms[47] *= 1.596601624194109e+06; // C4H4 - sms[48] *= 2.185198722214313e+06; // C3H2 - sms[49] *= 1.538347879320833e+06; // C3H2O - sms[50] *= 1.660899444297491e+06; // C4H2 - sms[51] *= 1.628115966584405e+06; // I-C4H3 - sms[52] *= 2.024313446340233e+06; // T-C3H5 - sms[53] *= 1.456837436598199e+06; // C3H5O - sms[54] *= 1.695030298082288e+06; // C4H - sms[55] *= 8.475151490411441e+05; // C8H2 - sms[56] *= 1.122332363887751e+06; // C6H2 - sms[57] *= 1.537096542585454e+06; // C4H6 - sms[58] *= 1.566284119160809e+06; // N-C4H5 - sms[59] *= 1.566284119160809e+06; // I-C4H5 - sms[60] *= 1.064401082796072e+06; // A1 - sms[61] *= 8.297452839831585e+05; // N-C7H16 - sms[62] *= 1.168697218019094e+06; // C5H11 - sms[63] *= 1.455715144294635e+06; // P-C4H9 - sms[64] *= 8.381768216935230e+05; // C7H15 - sms[65] *= 1.481867580051551e+06; // P-C4H8 - sms[66] *= 1.185494064041241e+06; // C5H10 - sms[67] *= 8.467814743151718e+05; // C7H14 - sms[68] *= 7.217666080552484e+05; // C7H15O - sms[69] *= 1.153072880324135e+06; // C3H7CHO - sms[70] *= 1.508976881697503e+06; // C4H7 - sms[71] *= 8.555646286983299e+05; // C7H13 - sms[72] *= 1.202780768462864e+06; // C5H9 - sms[73] *= 1.169420472602040e+06; // C4H7O - sms[74] *= 1.407132178810120e+06; // N-C3H7O - sms[75] *= 7.278575721473177e+05; // I-C8H18 - sms[76] *= 8.381768216935230e+05; // Y-C7H15 - sms[77] *= 1.481867580051551e+06; // I-C4H8 - sms[78] *= 1.929602130045543e+06; // I-C3H7 - sms[79] *= 1.455715144294635e+06; // T-C4H9 - sms[80] *= 7.343374742239490e+05; // C-C8H17 - sms[81] *= 8.467814743151718e+05; // Y-C7H14 - sms[82] *= 6.434197177091725e+05; // D-C8H17O - sms[83] *= 1.431553481086990e+06; // CH3COCH3 - sms[84] *= 1.508976881697503e+06; // I-C4H7 - sms[85] *= 8.555646286983299e+05; // X-C7H13 - sms[86] *= 1.186238264278330e+06; // I-C3H5CHO - sms[87] *= 1.137176040231586e+06; // T-C4H9O - sms[88] *= 1.169420472602040e+06; // I-C4H7O - sms[89] *= 1.064401082796072e+06; // C5H4CH2 - sms[90] *= 1.078315905137504e+06; // A1- - sms[91] *= 8.061024022874079e+05; // A1C2H2 - sms[92] *= 7.983008120970544e+05; // A1C2H3 - sms[93] *= 8.140579832922026e+05; // A1C2H - sms[94] *= 8.221721598521912e+05; // A1C2H* - sms[95] *= 8.061024022874079e+05; // A1C2H3* - sms[96] *= 6.538274867616533e+05; // A2- - sms[97] *= 6.486855850760093e+05; // A2 - sms[98] *= 6.538274867616533e+05; // A2* - sms[99] *= 5.427053221948016e+05; // A2C2H2A - sms[100] *= 5.427053221948016e+05; // A2C2H2B - sms[101] *= 5.462996805535783e+05; // A2C2HA - sms[102] *= 5.462996805535783e+05; // A2C2HB - sms[103] *= 5.499419674943276e+05; // A2C2HA* - sms[104] *= 5.499419674943276e+05; // A2C2HB* - sms[105] *= 5.462996805535783e+05; // A2R5 - sms[106] *= 5.499419674943276e+05; // A2R5- - sms[107] *= 4.691446299162222e+05; // A2R5C2H2 - sms[108] *= 4.718282251616316e+05; // A2R5C2H - sms[109] *= 4.745426983707117e+05; // A2R5C2H* - sms[110] *= 5.391579525687520e+05; // P2 - sms[111] *= 5.427053221948016e+05; // P2- - sms[112] *= 4.691446299162222e+05; // A3- - sms[113] *= 4.664913887447535e+05; // A3 - sms[114] *= 4.691446299162222e+05; // A3* - sms[115] *= 4.131451054496561e+05; // A3R5- - sms[116] *= 4.110860799260956e+05; // A3R5 - sms[117] *= 4.110860799260956e+05; // A4 - sms[118] *= 4.131451054496561e+05; // A4- - sms[119] *= 3.674445866656608e+05; // A4R5 - sms[120] *= 4.110860799260956e+05; // FLTN - sms[121] *= 1.257804126613503e+06; // C5H6 - sms[122] *= 1.277281299355287e+06; // C5H5 - sms[123] *= 1.025287027172570e+06; // T-C5H5O - sms[124] *= 1.038191771115206e+06; // C5H4O - sms[125] *= 1.025287027172570e+06; // S-C5H5O - sms[126] *= 7.157582550513711e+05; // C9H8 - sms[127] *= 7.220235871784326e+05; // C9H7 - sms[128] *= 9.123437852537764e+05; // A1CH2 - sms[129] *= 6.388565624877630e+05; // C9H6O - sms[130] *= 1.092599361107157e+06; // O-C6H4 - sms[131] *= 9.023629674252765e+05; // A1CH3 - sms[132] *= 8.834552737829247e+05; // A1OH - sms[133] *= 7.688609781906086e+05; // HOA1CH3 - sms[134] *= 7.760951553367099e+05; // OA1CH3 - sms[135] *= 7.760951553367099e+05; // A1CH2O - sms[136] *= 7.688609781906086e+05; // A1CH2OH - sms[137] *= 7.834667575810599e+05; // A1CHO - sms[138] *= 8.930199901351420e+05; // A1O - sms[139] *= 9.123437852537764e+05; // A1CH3* - sms[140] *= 7.906487845334006e+05; // A1C2H4 - sms[141] *= 7.831420595804047e+05; // A1C2H5 - sms[142] *= 6.061959651025271e+05; // C8H9O2 - sms[143] *= 6.061959651025271e+05; // C8H8OOH - sms[144] *= 5.464684367398563e+05; // OC8H7OOH - sms[145] *= 7.831420595804047e+05; // A1CH3CH3 - sms[146] *= 7.906487845334006e+05; // A1CH3CH2 - sms[147] *= 6.920011167741626e+05; // A1CH3CHO - sms[148] *= 5.846979007287740e+05; // A2CH3 - sms[149] *= 6.978557379076607e+05; // A1CHOCH2 - sms[150] *= 6.198624225142947e+05; // A1CHOCHO - sms[151] *= 5.767003959238721e+05; // A2OH - sms[152] *= 5.888721550043728e+05; // A2CH2 - sms[153] *= 5.289367536613339e+05; // A2CH2O - sms[154] *= 5.323504724013498e+05; // A2CHO - sms[155] *= 5.807608436526554e+05; // A2O - sms[156] *= 7.691739396604166e+05; // OC6H4O - sms[157] *= 2.967966951578939e+06; // N2 -} - -// GPU version of productionRate: no more use of thermo namespace vectors -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -comp_qfqr( - amrex::Real* qf, - amrex::Real* qr, - const amrex::Real* sc, - const amrex::Real* /*sc_qss*/, - const amrex::Real T, - const amrex::Real invT, - const amrex::Real logT) -{ - - // reaction 11: H + O2 (+M) <=> HO2 (+M) - qf[0] = sc[0] * sc[1]; - qr[0] = sc[7]; - - // reaction 13: 2 OH (+M) <=> H2O2 (+M) - qf[1] = (sc[3] * sc[3]); - qr[1] = sc[8]; - - // reaction 26: CO + O (+M) <=> CO2 (+M) - qf[2] = sc[2] * sc[9]; - qr[2] = sc[6]; - - // reaction 44: CH + H2 (+M) <=> CH3 (+M) - qf[3] = sc[4] * sc[12]; - qr[3] = sc[14]; - - // reaction 47: CH + CO (+M) <=> HCCO (+M) - qf[4] = sc[9] * sc[12]; - qr[4] = sc[16]; - - // reaction 49: CO + H2 (+M) <=> CH2O (+M) - qf[5] = sc[4] * sc[9]; - qr[5] = sc[15]; - - // reaction 50: H + HCO (+M) <=> CH2O (+M) - qf[6] = sc[0] * sc[10]; - qr[6] = sc[15]; - - // reaction 51: H + T-CH2 (+M) <=> CH3 (+M) - qf[7] = sc[0] * sc[13]; - qr[7] = sc[14]; - - // reaction 61: CO + T-CH2 (+M) <=> CH2CO (+M) - qf[8] = sc[9] * sc[13]; - qr[8] = sc[18]; - - // reaction 74: H2O + S-CH2 (+M) <=> CH3OH (+M) - qf[9] = sc[5] * sc[20]; - qr[9] = sc[22]; - - // reaction 80: CH2O + H (+M) <=> CH2OH (+M) - qf[10] = sc[0] * sc[15]; - qr[10] = sc[23]; - - // reaction 81: CH2O + H (+M) <=> CH3O (+M) - qf[11] = sc[0] * sc[15]; - qr[11] = sc[24]; - - // reaction 88: CH3 + H (+M) <=> CH4 (+M) - qf[12] = sc[0] * sc[14]; - qr[12] = sc[25]; - - // reaction 91: CH3 + OH (+M) <=> CH3OH (+M) - qf[13] = sc[3] * sc[14]; - qr[13] = sc[22]; - - // reaction 97: CH3 + O2 (+M) <=> CH3O2 (+M) - qf[14] = sc[1] * sc[14]; - qr[14] = sc[26]; - - // reaction 112: CH3O + H (+M) <=> CH3OH (+M) - qf[15] = sc[0] * sc[24]; - qr[15] = sc[22]; - - // reaction 120: CH2OH + H (+M) <=> CH3OH (+M) - qf[16] = sc[0] * sc[23]; - qr[16] = sc[22]; - - // reaction 141: C2H + H (+M) <=> C2H2 (+M) - qf[17] = sc[0] * sc[17]; - qr[17] = sc[19]; - - // reaction 152: C2H2 + H (+M) <=> C2H3 (+M) - qf[18] = sc[0] * sc[19]; - qr[18] = sc[27]; - - // reaction 166: C2H3 + H (+M) <=> C2H4 (+M) - qf[19] = sc[0] * sc[27]; - qr[19] = sc[28]; - - // reaction 191: C2H4 (+M) <=> H2 + H2C2 (+M) - qf[20] = sc[28]; - qr[20] = sc[4] * sc[33]; - - // reaction 192: C2H4 + H (+M) <=> C2H5 (+M) - qf[21] = sc[0] * sc[28]; - qr[21] = sc[29]; - - // reaction 200: C2H4 + CH3 (+M) <=> N-C3H7 (+M) - qf[22] = sc[14] * sc[28]; - qr[22] = sc[35]; - - // reaction 201: C2H5 + H (+M) <=> C2H6 (+M) - qf[23] = sc[0] * sc[29]; - qr[23] = sc[36]; - - // reaction 209: C3H8 (+M) <=> C2H5 + CH3 (+M) - qf[24] = sc[37]; - qr[24] = sc[14] * sc[29]; - - // reaction 210: C2H6 (+M) <=> 2 CH3 (+M) - qf[25] = sc[36]; - qr[25] = (sc[14] * sc[14]); - - // reaction 217: H + N-C3H7 (+M) <=> C3H8 (+M) - qf[26] = sc[0] * sc[35]; - qr[26] = sc[37]; - - // reaction 220: C3H6 + H (+M) <=> N-C3H7 (+M) - qf[27] = sc[0] * sc[38]; - qr[27] = sc[35]; - - // reaction 280: C3H2 + H (+M) <=> C3H3 (+M) - qf[28] = sc[0] * sc[48]; - qr[28] = sc[39]; - - // reaction 391: C4H2 + H (+M) <=> I-C4H3 (+M) - qf[29] = sc[0] * sc[50]; - qr[29] = sc[51]; - - // reaction 430: C3H3 + CH3 (+M) <=> C4H6 (+M) - qf[30] = sc[14] * sc[39]; - qr[30] = sc[57]; - - // reaction 823: A1CH2O + H (+M) <=> A1CH2OH (+M) - qf[31] = sc[0] * sc[135]; - qr[31] = sc[136]; - - // reaction 989: A1- (+M) <=> H + O-C6H4 (+M) - qf[32] = sc[90]; - qr[32] = sc[0] * sc[130]; - - // reaction 4: 2 H + M <=> H2 + M - qf[33] = (sc[0] * sc[0]); - qr[33] = sc[4]; - - // reaction 5: 2 H + H2 <=> H2 + H2 - qf[34] = (sc[0] * sc[0]) * sc[4]; - qr[34] = (sc[4] * sc[4]); - - // reaction 6: 2 H + H2O <=> H2 + H2O - qf[35] = (sc[0] * sc[0]) * sc[5]; - qr[35] = sc[4] * sc[5]; - - // reaction 7: 2 H + CO2 <=> H2 + CO2 - qf[36] = (sc[0] * sc[0]) * sc[6]; - qr[36] = sc[4] * sc[6]; - - // reaction 8: H + OH + M <=> H2O + M - qf[37] = sc[0] * sc[3]; - qr[37] = sc[5]; - - // reaction 9: H + O + M <=> OH + M - qf[38] = sc[0] * sc[2]; - qr[38] = sc[3]; - - // reaction 10: 2 O + M <=> O2 + M - qf[39] = (sc[2] * sc[2]); - qr[39] = sc[1]; - - // reaction 35: HCO + M <=> CO + H + M - qf[40] = sc[10]; - qr[40] = sc[0] * sc[9]; - - // reaction 36: HCO + H2O <=> CO + H + H2O - qf[41] = sc[5] * sc[10]; - qr[41] = sc[0] * sc[5] * sc[9]; - - // reaction 190: CH3CHO + CH3 => CH4 + CO + CH3 - qf[42] = sc[14] * sc[32]; - qr[42] = 0.0; - - // reaction 227: C2H2 + M <=> H2C2 + M - qf[43] = sc[19]; - qr[43] = sc[33]; - - // reaction 947: A1CHOCHO + H => A1CHO + CO + H - qf[44] = sc[0] * sc[150]; - qr[44] = 0.0; - - // reaction 948: A1CHOCHO + O => A1CHO + CO + O - qf[45] = sc[2] * sc[150]; - qr[45] = 0.0; - - // reaction 949: A1CHOCHO + OH => A1CHO + CO + OH - qf[46] = sc[3] * sc[150]; - qr[46] = 0.0; - - // reaction 950: A1CHOCHO + O2 => A1CHO + CO + O2 - qf[47] = sc[1] * sc[150]; - qr[47] = 0.0; - - // reaction 951: A1CHOCHO + HO2 => A1CHO + CO + HO2 - qf[48] = sc[7] * sc[150]; - qr[48] = 0.0; - - // reaction 952: A1CHOCHO + CH3 => A1CHO + CO + CH3 - qf[49] = sc[14] * sc[150]; - qr[49] = 0.0; - - // reaction 0: H + O2 <=> O + OH - qf[50] = sc[0] * sc[1]; - qr[50] = sc[2] * sc[3]; - - // reaction 1: H2 + O <=> H + OH - qf[51] = sc[2] * sc[4]; - qr[51] = sc[0] * sc[3]; - - // reaction 2: H2 + OH <=> H + H2O - qf[52] = sc[3] * sc[4]; - qr[52] = sc[0] * sc[5]; - - // reaction 3: 2 OH <=> H2O + O - qf[53] = (sc[3] * sc[3]); - qr[53] = sc[2] * sc[5]; - - // reaction 12: H2 + O2 <=> H + HO2 - qf[54] = sc[1] * sc[4]; - qr[54] = sc[0] * sc[7]; - - // reaction 14: H + HO2 <=> H2O + O - qf[55] = sc[0] * sc[7]; - qr[55] = sc[2] * sc[5]; - - // reaction 15: H + HO2 <=> 2 OH - qf[56] = sc[0] * sc[7]; - qr[56] = (sc[3] * sc[3]); - - // reaction 16: HO2 + O <=> O2 + OH - qf[57] = sc[2] * sc[7]; - qr[57] = sc[1] * sc[3]; - - // reaction 17: HO2 + OH <=> H2O + O2 - qf[58] = sc[3] * sc[7]; - qr[58] = sc[1] * sc[5]; - - // reaction 18: HO2 + OH <=> H2O + O2 - qf[59] = sc[3] * sc[7]; - qr[59] = sc[1] * sc[5]; - - // reaction 19: 2 HO2 <=> H2O2 + O2 - qf[60] = (sc[7] * sc[7]); - qr[60] = sc[1] * sc[8]; - - // reaction 20: 2 HO2 <=> H2O2 + O2 - qf[61] = (sc[7] * sc[7]); - qr[61] = sc[1] * sc[8]; - - // reaction 21: H + H2O2 <=> H2 + HO2 - qf[62] = sc[0] * sc[8]; - qr[62] = sc[4] * sc[7]; - - // reaction 22: H + H2O2 <=> H2O + OH - qf[63] = sc[0] * sc[8]; - qr[63] = sc[3] * sc[5]; - - // reaction 23: H2O2 + O <=> HO2 + OH - qf[64] = sc[2] * sc[8]; - qr[64] = sc[3] * sc[7]; - - // reaction 24: H2O2 + OH <=> H2O + HO2 - qf[65] = sc[3] * sc[8]; - qr[65] = sc[5] * sc[7]; - - // reaction 25: H2O2 + OH <=> H2O + HO2 - qf[66] = sc[3] * sc[8]; - qr[66] = sc[5] * sc[7]; - - // reaction 27: CO + OH <=> CO2 + H - qf[67] = sc[3] * sc[9]; - qr[67] = sc[0] * sc[6]; - - // reaction 28: CO + OH <=> CO2 + H - qf[68] = sc[3] * sc[9]; - qr[68] = sc[0] * sc[6]; - - // reaction 29: CO + O2 <=> CO2 + O - qf[69] = sc[1] * sc[9]; - qr[69] = sc[2] * sc[6]; - - // reaction 30: CO + HO2 <=> CO2 + OH - qf[70] = sc[7] * sc[9]; - qr[70] = sc[3] * sc[6]; - - // reaction 31: H + HCO <=> CO + H2 - qf[71] = sc[0] * sc[10]; - qr[71] = sc[4] * sc[9]; - - // reaction 32: HCO + O <=> CO + OH - qf[72] = sc[2] * sc[10]; - qr[72] = sc[3] * sc[9]; - - // reaction 33: HCO + O <=> CO2 + H - qf[73] = sc[2] * sc[10]; - qr[73] = sc[0] * sc[6]; - - // reaction 34: HCO + OH <=> CO + H2O - qf[74] = sc[3] * sc[10]; - qr[74] = sc[5] * sc[9]; - - // reaction 37: HCO + O2 <=> CO + HO2 - qf[75] = sc[1] * sc[10]; - qr[75] = sc[7] * sc[9]; - - // reaction 38: C + OH <=> CO + H - qf[76] = sc[3] * sc[11]; - qr[76] = sc[0] * sc[9]; - - // reaction 39: C + O2 <=> CO + O - qf[77] = sc[1] * sc[11]; - qr[77] = sc[2] * sc[9]; - - // reaction 40: CH + H <=> C + H2 - qf[78] = sc[0] * sc[12]; - qr[78] = sc[4] * sc[11]; - - // reaction 41: CH + O <=> CO + H - qf[79] = sc[2] * sc[12]; - qr[79] = sc[0] * sc[9]; - - // reaction 42: CH + OH <=> H + HCO - qf[80] = sc[3] * sc[12]; - qr[80] = sc[0] * sc[10]; - - // reaction 43: CH + H2 <=> H + T-CH2 - qf[81] = sc[4] * sc[12]; - qr[81] = sc[0] * sc[13]; - - // reaction 45: CH + H2O <=> CH2O + H - qf[82] = sc[5] * sc[12]; - qr[82] = sc[0] * sc[15]; - - // reaction 46: CH + O2 <=> HCO + O - qf[83] = sc[1] * sc[12]; - qr[83] = sc[2] * sc[10]; - - // reaction 48: CH + CO2 <=> CO + HCO - qf[84] = sc[6] * sc[12]; - qr[84] = sc[9] * sc[10]; - - // reaction 52: O + T-CH2 <=> H + HCO - qf[85] = sc[2] * sc[13]; - qr[85] = sc[0] * sc[10]; - - // reaction 53: OH + T-CH2 <=> CH2O + H - qf[86] = sc[3] * sc[13]; - qr[86] = sc[0] * sc[15]; - - // reaction 54: OH + T-CH2 <=> CH + H2O - qf[87] = sc[3] * sc[13]; - qr[87] = sc[5] * sc[12]; - - // reaction 55: H2 + T-CH2 <=> CH3 + H - qf[88] = sc[4] * sc[13]; - qr[88] = sc[0] * sc[14]; - - // reaction 56: O2 + T-CH2 => CO2 + 2 H - qf[89] = sc[1] * sc[13]; - qr[89] = 0.0; - - // reaction 57: O2 + T-CH2 <=> CH2O + O - qf[90] = sc[1] * sc[13]; - qr[90] = sc[2] * sc[15]; - - // reaction 58: O2 + T-CH2 => CO + H + OH - qf[91] = sc[1] * sc[13]; - qr[91] = 0.0; - - // reaction 59: HO2 + T-CH2 <=> CH2O + OH - qf[92] = sc[7] * sc[13]; - qr[92] = sc[3] * sc[15]; - - // reaction 60: C + T-CH2 <=> C2H + H - qf[93] = sc[11] * sc[13]; - qr[93] = sc[0] * sc[17]; - - // reaction 62: CH + T-CH2 <=> C2H2 + H - qf[94] = sc[12] * sc[13]; - qr[94] = sc[0] * sc[19]; - - // reaction 63: 2 T-CH2 <=> C2H2 + H2 - qf[95] = (sc[13] * sc[13]); - qr[95] = sc[4] * sc[19]; - - // reaction 64: 2 T-CH2 => C2H2 + 2 H - qf[96] = (sc[13] * sc[13]); - qr[96] = 0.0; - - // reaction 65: N2 + S-CH2 <=> N2 + T-CH2 - qf[97] = sc[20] * sc[157]; - qr[97] = sc[13] * sc[157]; - - // reaction 66: AR + S-CH2 <=> AR + T-CH2 - qf[98] = sc[20] * sc[21]; - qr[98] = sc[13] * sc[21]; - - // reaction 67: H + S-CH2 <=> CH + H2 - qf[99] = sc[0] * sc[20]; - qr[99] = sc[4] * sc[12]; - - // reaction 68: O + S-CH2 <=> CO + H2 - qf[100] = sc[2] * sc[20]; - qr[100] = sc[4] * sc[9]; - - // reaction 69: O + S-CH2 <=> H + HCO - qf[101] = sc[2] * sc[20]; - qr[101] = sc[0] * sc[10]; - - // reaction 70: OH + S-CH2 <=> CH2O + H - qf[102] = sc[3] * sc[20]; - qr[102] = sc[0] * sc[15]; - - // reaction 71: H2 + S-CH2 <=> CH3 + H - qf[103] = sc[4] * sc[20]; - qr[103] = sc[0] * sc[14]; - - // reaction 72: O2 + S-CH2 <=> CO + H + OH - qf[104] = sc[1] * sc[20]; - qr[104] = sc[0] * sc[3] * sc[9]; - - // reaction 73: O2 + S-CH2 <=> CO + H2O - qf[105] = sc[1] * sc[20]; - qr[105] = sc[5] * sc[9]; - - // reaction 75: H2O + S-CH2 <=> H2O + T-CH2 - qf[106] = sc[5] * sc[20]; - qr[106] = sc[5] * sc[13]; - - // reaction 76: H2O + S-CH2 => CH2O + H2 - qf[107] = sc[5] * sc[20]; - qr[107] = 0.0; - - // reaction 77: CO + S-CH2 <=> CO + T-CH2 - qf[108] = sc[9] * sc[20]; - qr[108] = sc[9] * sc[13]; - - // reaction 78: CO2 + S-CH2 <=> CO2 + T-CH2 - qf[109] = sc[6] * sc[20]; - qr[109] = sc[6] * sc[13]; - - // reaction 79: CO2 + S-CH2 <=> CH2O + CO - qf[110] = sc[6] * sc[20]; - qr[110] = sc[9] * sc[15]; - - // reaction 82: CH2O + H <=> H2 + HCO - qf[111] = sc[0] * sc[15]; - qr[111] = sc[4] * sc[10]; - - // reaction 83: CH2O + O <=> HCO + OH - qf[112] = sc[2] * sc[15]; - qr[112] = sc[3] * sc[10]; - - // reaction 84: CH2O + OH <=> H2O + HCO - qf[113] = sc[3] * sc[15]; - qr[113] = sc[5] * sc[10]; - - // reaction 85: CH2O + O2 <=> HCO + HO2 - qf[114] = sc[1] * sc[15]; - qr[114] = sc[7] * sc[10]; - - // reaction 86: CH2O + HO2 <=> H2O2 + HCO - qf[115] = sc[7] * sc[15]; - qr[115] = sc[8] * sc[10]; - - // reaction 87: CH + CH2O <=> CH2CO + H - qf[116] = sc[12] * sc[15]; - qr[116] = sc[0] * sc[18]; - - // reaction 89: CH3 + O <=> CH2O + H - qf[117] = sc[2] * sc[14]; - qr[117] = sc[0] * sc[15]; - - // reaction 90: CH3 + O => CO + H + H2 - qf[118] = sc[2] * sc[14]; - qr[118] = 0.0; - - // reaction 92: CH3 + OH <=> H2O + T-CH2 - qf[119] = sc[3] * sc[14]; - qr[119] = sc[5] * sc[13]; - - // reaction 93: CH3 + OH => CH2O + H2 - qf[120] = sc[3] * sc[14]; - qr[120] = 0.0; - - // reaction 94: CH3 + OH <=> H2O + S-CH2 - qf[121] = sc[3] * sc[14]; - qr[121] = sc[5] * sc[20]; - - // reaction 95: CH3 + O2 <=> CH3O + O - qf[122] = sc[1] * sc[14]; - qr[122] = sc[2] * sc[24]; - - // reaction 96: CH3 + O2 <=> CH2O + OH - qf[123] = sc[1] * sc[14]; - qr[123] = sc[3] * sc[15]; - - // reaction 98: CH3 + CH3O2 <=> 2 CH3O - qf[124] = sc[14] * sc[26]; - qr[124] = (sc[24] * sc[24]); - - // reaction 99: 2 CH3O2 => 2 CH3O + O2 - qf[125] = (sc[26] * sc[26]); - qr[125] = 0.0; - - // reaction 100: CH3O2 + HO2 => CH3O + O2 + OH - qf[126] = sc[7] * sc[26]; - qr[126] = 0.0; - - // reaction 101: CH2O + CH3O2 => CH3O + HCO + OH - qf[127] = sc[15] * sc[26]; - qr[127] = 0.0; - - // reaction 102: CH3 + HO2 <=> CH3O + OH - qf[128] = sc[7] * sc[14]; - qr[128] = sc[3] * sc[24]; - - // reaction 103: CH3 + HO2 <=> CH4 + O2 - qf[129] = sc[7] * sc[14]; - qr[129] = sc[1] * sc[25]; - - // reaction 104: CH3 + H2O2 <=> CH4 + HO2 - qf[130] = sc[8] * sc[14]; - qr[130] = sc[7] * sc[25]; - - // reaction 105: C + CH3 <=> C2H2 + H - qf[131] = sc[11] * sc[14]; - qr[131] = sc[0] * sc[19]; - - // reaction 106: CH + CH3 <=> C2H3 + H - qf[132] = sc[12] * sc[14]; - qr[132] = sc[0] * sc[27]; - - // reaction 107: CH3 + HCO <=> CH4 + CO - qf[133] = sc[10] * sc[14]; - qr[133] = sc[9] * sc[25]; - - // reaction 108: CH2O + CH3 <=> CH4 + HCO - qf[134] = sc[14] * sc[15]; - qr[134] = sc[10] * sc[25]; - - // reaction 109: CH3 + T-CH2 <=> C2H4 + H - qf[135] = sc[13] * sc[14]; - qr[135] = sc[0] * sc[28]; - - // reaction 110: CH3 + S-CH2 <=> C2H4 + H - qf[136] = sc[14] * sc[20]; - qr[136] = sc[0] * sc[28]; - - // reaction 111: 2 CH3 <=> C2H5 + H - qf[137] = (sc[14] * sc[14]); - qr[137] = sc[0] * sc[29]; - - // reaction 113: CH3O + H <=> CH2OH + H - qf[138] = sc[0] * sc[24]; - qr[138] = sc[0] * sc[23]; - - // reaction 114: CH3O + H <=> CH2O + H2 - qf[139] = sc[0] * sc[24]; - qr[139] = sc[4] * sc[15]; - - // reaction 115: CH3O + H <=> CH3 + OH - qf[140] = sc[0] * sc[24]; - qr[140] = sc[3] * sc[14]; - - // reaction 116: CH3O + H <=> H2O + S-CH2 - qf[141] = sc[0] * sc[24]; - qr[141] = sc[5] * sc[20]; - - // reaction 117: CH3O + O <=> CH2O + OH - qf[142] = sc[2] * sc[24]; - qr[142] = sc[3] * sc[15]; - - // reaction 118: CH3O + OH <=> CH2O + H2O - qf[143] = sc[3] * sc[24]; - qr[143] = sc[5] * sc[15]; - - // reaction 119: CH3O + O2 <=> CH2O + HO2 - qf[144] = sc[1] * sc[24]; - qr[144] = sc[7] * sc[15]; - - // reaction 121: CH2OH + H <=> CH2O + H2 - qf[145] = sc[0] * sc[23]; - qr[145] = sc[4] * sc[15]; - - // reaction 122: CH2OH + H <=> CH3 + OH - qf[146] = sc[0] * sc[23]; - qr[146] = sc[3] * sc[14]; - - // reaction 123: CH2OH + H <=> H2O + S-CH2 - qf[147] = sc[0] * sc[23]; - qr[147] = sc[5] * sc[20]; - - // reaction 124: CH2OH + O <=> CH2O + OH - qf[148] = sc[2] * sc[23]; - qr[148] = sc[3] * sc[15]; - - // reaction 125: CH2OH + OH <=> CH2O + H2O - qf[149] = sc[3] * sc[23]; - qr[149] = sc[5] * sc[15]; - - // reaction 126: CH2OH + O2 <=> CH2O + HO2 - qf[150] = sc[1] * sc[23]; - qr[150] = sc[7] * sc[15]; - - // reaction 127: CH4 + H <=> CH3 + H2 - qf[151] = sc[0] * sc[25]; - qr[151] = sc[4] * sc[14]; - - // reaction 128: CH4 + O <=> CH3 + OH - qf[152] = sc[2] * sc[25]; - qr[152] = sc[3] * sc[14]; - - // reaction 129: CH4 + OH <=> CH3 + H2O - qf[153] = sc[3] * sc[25]; - qr[153] = sc[5] * sc[14]; - - // reaction 130: CH + CH4 <=> C2H4 + H - qf[154] = sc[12] * sc[25]; - qr[154] = sc[0] * sc[28]; - - // reaction 131: CH4 + T-CH2 <=> 2 CH3 - qf[155] = sc[13] * sc[25]; - qr[155] = (sc[14] * sc[14]); - - // reaction 132: CH4 + S-CH2 <=> 2 CH3 - qf[156] = sc[20] * sc[25]; - qr[156] = (sc[14] * sc[14]); - - // reaction 133: CH3OH + H <=> CH2OH + H2 - qf[157] = sc[0] * sc[22]; - qr[157] = sc[4] * sc[23]; - - // reaction 134: CH3OH + H <=> CH3O + H2 - qf[158] = sc[0] * sc[22]; - qr[158] = sc[4] * sc[24]; - - // reaction 135: CH3OH + O <=> CH2OH + OH - qf[159] = sc[2] * sc[22]; - qr[159] = sc[3] * sc[23]; - - // reaction 136: CH3OH + O <=> CH3O + OH - qf[160] = sc[2] * sc[22]; - qr[160] = sc[3] * sc[24]; - - // reaction 137: CH3OH + OH <=> CH2OH + H2O - qf[161] = sc[3] * sc[22]; - qr[161] = sc[5] * sc[23]; - - // reaction 138: CH3OH + OH <=> CH3O + H2O - qf[162] = sc[3] * sc[22]; - qr[162] = sc[5] * sc[24]; - - // reaction 139: CH3 + CH3OH <=> CH2OH + CH4 - qf[163] = sc[14] * sc[22]; - qr[163] = sc[23] * sc[25]; - - // reaction 140: CH3 + CH3OH <=> CH3O + CH4 - qf[164] = sc[14] * sc[22]; - qr[164] = sc[24] * sc[25]; - - // reaction 142: C2H + O <=> CH + CO - qf[165] = sc[2] * sc[17]; - qr[165] = sc[9] * sc[12]; - - // reaction 143: C2H + OH <=> H + HCCO - qf[166] = sc[3] * sc[17]; - qr[166] = sc[0] * sc[16]; - - // reaction 144: C2H + O2 <=> CO + HCO - qf[167] = sc[1] * sc[17]; - qr[167] = sc[9] * sc[10]; - - // reaction 145: C2H + H2 <=> C2H2 + H - qf[168] = sc[4] * sc[17]; - qr[168] = sc[0] * sc[19]; - - // reaction 146: H + HCCO <=> CO + S-CH2 - qf[169] = sc[0] * sc[16]; - qr[169] = sc[9] * sc[20]; - - // reaction 147: HCCO + O <=> 2 CO + H - qf[170] = sc[2] * sc[16]; - qr[170] = sc[0] * (sc[9] * sc[9]); - - // reaction 148: HCCO + O2 <=> 2 CO + OH - qf[171] = sc[1] * sc[16]; - qr[171] = sc[3] * (sc[9] * sc[9]); - - // reaction 149: CH + HCCO <=> C2H2 + CO - qf[172] = sc[12] * sc[16]; - qr[172] = sc[9] * sc[19]; - - // reaction 150: HCCO + T-CH2 <=> C2H3 + CO - qf[173] = sc[13] * sc[16]; - qr[173] = sc[9] * sc[27]; - - // reaction 151: 2 HCCO <=> C2H2 + 2 CO - qf[174] = (sc[16] * sc[16]); - qr[174] = (sc[9] * sc[9]) * sc[19]; - - // reaction 153: C2H2 + O <=> H + HCCO - qf[175] = sc[2] * sc[19]; - qr[175] = sc[0] * sc[16]; - - // reaction 154: C2H2 + O <=> CO + T-CH2 - qf[176] = sc[2] * sc[19]; - qr[176] = sc[9] * sc[13]; - - // reaction 155: C2H + OH <=> C2H2 + O - qf[177] = sc[3] * sc[17]; - qr[177] = sc[2] * sc[19]; - - // reaction 156: C2H2 + OH <=> C2H + H2O - qf[178] = sc[3] * sc[19]; - qr[178] = sc[5] * sc[17]; - - // reaction 157: C2H2 + OH <=> H + HCCOH - qf[179] = sc[3] * sc[19]; - qr[179] = sc[0] * sc[30]; - - // reaction 158: C2H2 + OH <=> CH2CO + H - qf[180] = sc[3] * sc[19]; - qr[180] = sc[0] * sc[18]; - - // reaction 159: C2H2 + OH <=> CH3 + CO - qf[181] = sc[3] * sc[19]; - qr[181] = sc[9] * sc[14]; - - // reaction 160: CH2CO + H <=> H2 + HCCO - qf[182] = sc[0] * sc[18]; - qr[182] = sc[4] * sc[16]; - - // reaction 161: CH2CO + H <=> CH3 + CO - qf[183] = sc[0] * sc[18]; - qr[183] = sc[9] * sc[14]; - - // reaction 162: CH2CO + O <=> HCCO + OH - qf[184] = sc[2] * sc[18]; - qr[184] = sc[3] * sc[16]; - - // reaction 163: CH2CO + O <=> CO2 + T-CH2 - qf[185] = sc[2] * sc[18]; - qr[185] = sc[6] * sc[13]; - - // reaction 164: CH2CO + OH <=> H2O + HCCO - qf[186] = sc[3] * sc[18]; - qr[186] = sc[5] * sc[16]; - - // reaction 165: H + HCCOH <=> CH2CO + H - qf[187] = sc[0] * sc[30]; - qr[187] = sc[0] * sc[18]; - - // reaction 167: C2H3 + H <=> C2H2 + H2 - qf[188] = sc[0] * sc[27]; - qr[188] = sc[4] * sc[19]; - - // reaction 168: C2H3 + O <=> CH2CHO - qf[189] = sc[2] * sc[27]; - qr[189] = sc[31]; - - // reaction 169: C2H3 + OH <=> C2H2 + H2O - qf[190] = sc[3] * sc[27]; - qr[190] = sc[5] * sc[19]; - - // reaction 170: C2H3 + O2 <=> C2H2 + HO2 - qf[191] = sc[1] * sc[27]; - qr[191] = sc[7] * sc[19]; - - // reaction 171: C2H3 + O2 <=> CH2CHO + O - qf[192] = sc[1] * sc[27]; - qr[192] = sc[2] * sc[31]; - - // reaction 172: C2H3 + O2 <=> CH2O + HCO - qf[193] = sc[1] * sc[27]; - qr[193] = sc[10] * sc[15]; - - // reaction 173: CH2CHO <=> CH2CO + H - qf[194] = sc[31]; - qr[194] = sc[0] * sc[18]; - - // reaction 174: CH2CHO <=> CH3 + CO - qf[195] = sc[31]; - qr[195] = sc[9] * sc[14]; - - // reaction 175: CH2CHO + O <=> CH2O + HCO - qf[196] = sc[2] * sc[31]; - qr[196] = sc[10] * sc[15]; - - // reaction 176: CH2CHO + O2 => CH2O + CO + OH - qf[197] = sc[1] * sc[31]; - qr[197] = 0.0; - - // reaction 177: CH2CHO + O2 => 2 HCO + OH - qf[198] = sc[1] * sc[31]; - qr[198] = 0.0; - - // reaction 178: CH2CHO + H <=> CH3 + HCO - qf[199] = sc[0] * sc[31]; - qr[199] = sc[10] * sc[14]; - - // reaction 179: CH2CHO + H <=> CH2CO + H2 - qf[200] = sc[0] * sc[31]; - qr[200] = sc[4] * sc[18]; - - // reaction 180: CH2CHO + OH <=> CH2CO + H2O - qf[201] = sc[3] * sc[31]; - qr[201] = sc[5] * sc[18]; - - // reaction 181: CH2CHO + OH <=> CH2OH + HCO - qf[202] = sc[3] * sc[31]; - qr[202] = sc[10] * sc[23]; - - // reaction 182: CH3 + HCO <=> CH3CHO - qf[203] = sc[10] * sc[14]; - qr[203] = sc[32]; - - // reaction 183: CH3CHO + O <=> CH2CHO + OH - qf[204] = sc[2] * sc[32]; - qr[204] = sc[3] * sc[31]; - - // reaction 184: CH3CHO + H <=> CH2CHO + H2 - qf[205] = sc[0] * sc[32]; - qr[205] = sc[4] * sc[31]; - - // reaction 185: CH3CHO + H => CH3 + CO + H2 - qf[206] = sc[0] * sc[32]; - qr[206] = 0.0; - - // reaction 186: CH3CHO + O => CH3 + CO + OH - qf[207] = sc[2] * sc[32]; - qr[207] = 0.0; - - // reaction 187: CH3CHO + O2 => CH3 + CO + HO2 - qf[208] = sc[1] * sc[32]; - qr[208] = 0.0; - - // reaction 188: CH3CHO + OH => CH3 + CO + H2O - qf[209] = sc[3] * sc[32]; - qr[209] = 0.0; - - // reaction 189: CH3CHO + HO2 => CH3 + CO + H2O2 - qf[210] = sc[7] * sc[32]; - qr[210] = 0.0; - - // reaction 193: C2H4 + H <=> C2H3 + H2 - qf[211] = sc[0] * sc[28]; - qr[211] = sc[4] * sc[27]; - - // reaction 194: C2H4 + O <=> CH2CHO + H - qf[212] = sc[2] * sc[28]; - qr[212] = sc[0] * sc[31]; - - // reaction 195: C2H4 + O <=> CH2O + T-CH2 - qf[213] = sc[2] * sc[28]; - qr[213] = sc[13] * sc[15]; - - // reaction 196: C2H4 + O <=> CH3 + HCO - qf[214] = sc[2] * sc[28]; - qr[214] = sc[10] * sc[14]; - - // reaction 197: C2H4 + OH <=> C2H3 + H2O - qf[215] = sc[3] * sc[28]; - qr[215] = sc[5] * sc[27]; - - // reaction 198: C2H4 + OH <=> C2H5O - qf[216] = sc[3] * sc[28]; - qr[216] = sc[34]; - - // reaction 199: C2H4 + CH3 <=> C2H3 + CH4 - qf[217] = sc[14] * sc[28]; - qr[217] = sc[25] * sc[27]; - - // reaction 202: C2H5 + H <=> C2H4 + H2 - qf[218] = sc[0] * sc[29]; - qr[218] = sc[4] * sc[28]; - - // reaction 203: C2H5 + CH3 <=> C2H4 + CH4 - qf[219] = sc[14] * sc[29]; - qr[219] = sc[25] * sc[28]; - - // reaction 204: C2H5 + O <=> C2H5O - qf[220] = sc[2] * sc[29]; - qr[220] = sc[34]; - - // reaction 205: C2H5O <=> CH2O + CH3 - qf[221] = sc[34]; - qr[221] = sc[14] * sc[15]; - - // reaction 206: C2H5O <=> CH3CHO + H - qf[222] = sc[34]; - qr[222] = sc[0] * sc[32]; - - // reaction 207: C2H5O + O2 <=> CH3CHO + HO2 - qf[223] = sc[1] * sc[34]; - qr[223] = sc[7] * sc[32]; - - // reaction 208: C2H5 + O2 <=> C2H4 + HO2 - qf[224] = sc[1] * sc[29]; - qr[224] = sc[7] * sc[28]; - - // reaction 211: C2H6 + H <=> C2H5 + H2 - qf[225] = sc[0] * sc[36]; - qr[225] = sc[4] * sc[29]; - - // reaction 212: C2H6 + O <=> C2H5 + OH - qf[226] = sc[2] * sc[36]; - qr[226] = sc[3] * sc[29]; - - // reaction 213: C2H6 + OH <=> C2H5 + H2O - qf[227] = sc[3] * sc[36]; - qr[227] = sc[5] * sc[29]; - - // reaction 214: C2H6 + S-CH2 <=> C2H5 + CH3 - qf[228] = sc[20] * sc[36]; - qr[228] = sc[14] * sc[29]; - - // reaction 215: C2H6 + CH3 <=> C2H5 + CH4 - qf[229] = sc[14] * sc[36]; - qr[229] = sc[25] * sc[29]; - - // reaction 216: N-C3H7 + O <=> C2H5 + CH2O - qf[230] = sc[2] * sc[35]; - qr[230] = sc[15] * sc[29]; - - // reaction 218: N-C3H7 + OH <=> C3H6 + H2O - qf[231] = sc[3] * sc[35]; - qr[231] = sc[5] * sc[38]; - - // reaction 219: CH3 + N-C3H7 <=> C3H6 + CH4 - qf[232] = sc[14] * sc[35]; - qr[232] = sc[25] * sc[38]; - - // reaction 221: N-C3H7 + O2 <=> C3H6 + HO2 - qf[233] = sc[1] * sc[35]; - qr[233] = sc[7] * sc[38]; - - // reaction 222: C3H8 + H <=> H2 + N-C3H7 - qf[234] = sc[0] * sc[37]; - qr[234] = sc[4] * sc[35]; - - // reaction 223: C3H8 + O <=> N-C3H7 + OH - qf[235] = sc[2] * sc[37]; - qr[235] = sc[3] * sc[35]; - - // reaction 224: C3H8 + OH <=> H2O + N-C3H7 - qf[236] = sc[3] * sc[37]; - qr[236] = sc[5] * sc[35]; - - // reaction 225: C3H8 + CH3 <=> CH4 + N-C3H7 - qf[237] = sc[14] * sc[37]; - qr[237] = sc[25] * sc[35]; - - // reaction 226: C3H8 + HO2 <=> H2O2 + N-C3H7 - qf[238] = sc[7] * sc[37]; - qr[238] = sc[8] * sc[35]; - - // reaction 228: H2C2 + O2 <=> CO2 + T-CH2 - qf[239] = sc[1] * sc[33]; - qr[239] = sc[6] * sc[13]; - - // reaction 229: H2C2 + O2 <=> 2 HCO - qf[240] = sc[1] * sc[33]; - qr[240] = (sc[10] * sc[10]); - - // reaction 230: C2H2 + S-CH2 <=> C3H3 + H - qf[241] = sc[19] * sc[20]; - qr[241] = sc[0] * sc[39]; - - // reaction 231: H + P-C3H4 <=> C2H2 + CH3 - qf[242] = sc[0] * sc[40]; - qr[242] = sc[14] * sc[19]; - - // reaction 232: A-C3H4 + H <=> C2H2 + CH3 - qf[243] = sc[0] * sc[41]; - qr[243] = sc[14] * sc[19]; - - // reaction 233: C2H2 + CH3 <=> S-C3H5 - qf[244] = sc[14] * sc[19]; - qr[244] = sc[42]; - - // reaction 234: C2H + C2H2 <=> N-C4H3 - qf[245] = sc[17] * sc[19]; - qr[245] = sc[43]; - - // reaction 235: C2H2 + HCCO <=> C3H3 + CO - qf[246] = sc[16] * sc[19]; - qr[246] = sc[9] * sc[39]; - - // reaction 236: C2H3 + H2O2 <=> C2H4 + HO2 - qf[247] = sc[8] * sc[27]; - qr[247] = sc[7] * sc[28]; - - // reaction 237: C2H3 + HCO <=> C2H4 + CO - qf[248] = sc[10] * sc[27]; - qr[248] = sc[9] * sc[28]; - - // reaction 238: C2H3 + HCO <=> C2H3CHO - qf[249] = sc[10] * sc[27]; - qr[249] = sc[44]; - - // reaction 239: C2H3 + CH3 <=> C2H2 + CH4 - qf[250] = sc[14] * sc[27]; - qr[250] = sc[19] * sc[25]; - - // reaction 240: C3H6 <=> C2H3 + CH3 - qf[251] = sc[38]; - qr[251] = sc[14] * sc[27]; - - // reaction 241: C2H3 + CH3 <=> A-C3H5 + H - qf[252] = sc[14] * sc[27]; - qr[252] = sc[0] * sc[45]; - - // reaction 242: A-C3H5 + H <=> C3H6 - qf[253] = sc[0] * sc[45]; - qr[253] = sc[38]; - - // reaction 243: C2H + CH3 <=> C3H3 + H - qf[254] = sc[14] * sc[17]; - qr[254] = sc[0] * sc[39]; - - // reaction 244: C2O + H <=> CH + CO - qf[255] = sc[0] * sc[46]; - qr[255] = sc[9] * sc[12]; - - // reaction 245: C2O + O <=> 2 CO - qf[256] = sc[2] * sc[46]; - qr[256] = (sc[9] * sc[9]); - - // reaction 246: C2O + OH <=> 2 CO + H - qf[257] = sc[3] * sc[46]; - qr[257] = sc[0] * (sc[9] * sc[9]); - - // reaction 247: C2O + O2 <=> 2 CO + O - qf[258] = sc[1] * sc[46]; - qr[258] = sc[2] * (sc[9] * sc[9]); - - // reaction 248: CH3 + HCCO <=> C2H4 + CO - qf[259] = sc[14] * sc[16]; - qr[259] = sc[9] * sc[28]; - - // reaction 249: HCCO + OH <=> C2O + H2O - qf[260] = sc[3] * sc[16]; - qr[260] = sc[5] * sc[46]; - - // reaction 250: HCCO + OH <=> 2 HCO - qf[261] = sc[3] * sc[16]; - qr[261] = (sc[10] * sc[10]); - - // reaction 251: CH2CO + OH <=> CH2OH + CO - qf[262] = sc[3] * sc[18]; - qr[262] = sc[9] * sc[23]; - - // reaction 252: CH2CO + T-CH2 <=> C2H4 + CO - qf[263] = sc[13] * sc[18]; - qr[263] = sc[9] * sc[28]; - - // reaction 253: CH2CO + T-CH2 <=> CH3 + HCCO - qf[264] = sc[13] * sc[18]; - qr[264] = sc[14] * sc[16]; - - // reaction 254: CH2CO + CH3 <=> C2H5 + CO - qf[265] = sc[14] * sc[18]; - qr[265] = sc[9] * sc[29]; - - // reaction 255: CH2CO + CH3 <=> CH4 + HCCO - qf[266] = sc[14] * sc[18]; - qr[266] = sc[16] * sc[25]; - - // reaction 256: CH2CHO + CH3 <=> C2H5 + HCO - qf[267] = sc[14] * sc[31]; - qr[267] = sc[10] * sc[29]; - - // reaction 257: C2H + C2H4 <=> C4H4 + H - qf[268] = sc[17] * sc[28]; - qr[268] = sc[0] * sc[47]; - - // reaction 258: C2H4 + O2 <=> C2H3 + HO2 - qf[269] = sc[1] * sc[28]; - qr[269] = sc[7] * sc[27]; - - // reaction 259: C2H4 + O2 => CH3 + CO2 + H - qf[270] = sc[1] * sc[28]; - qr[270] = 0.0; - - // reaction 260: C2H5 + HCO <=> C2H6 + CO - qf[271] = sc[10] * sc[29]; - qr[271] = sc[9] * sc[36]; - - // reaction 261: C2H5 + HO2 <=> C2H6 + O2 - qf[272] = sc[7] * sc[29]; - qr[272] = sc[1] * sc[36]; - - // reaction 262: C2H5 + HO2 <=> C2H4 + H2O2 - qf[273] = sc[7] * sc[29]; - qr[273] = sc[8] * sc[28]; - - // reaction 263: C2H5 + HO2 <=> C2H5O + OH - qf[274] = sc[7] * sc[29]; - qr[274] = sc[3] * sc[34]; - - // reaction 264: C2H6 + HO2 <=> C2H5 + H2O2 - qf[275] = sc[7] * sc[36]; - qr[275] = sc[8] * sc[29]; - - // reaction 265: C3H2 + O <=> C3H2O - qf[276] = sc[2] * sc[48]; - qr[276] = sc[49]; - - // reaction 266: C3H2 + OH <=> C2H2 + HCO - qf[277] = sc[3] * sc[48]; - qr[277] = sc[10] * sc[19]; - - // reaction 267: C3H2 + O2 <=> CO + H + HCCO - qf[278] = sc[1] * sc[48]; - qr[278] = sc[0] * sc[9] * sc[16]; - - // reaction 268: C3H2 + CH <=> C4H2 + H - qf[279] = sc[12] * sc[48]; - qr[279] = sc[0] * sc[50]; - - // reaction 269: C3H2 + T-CH2 <=> H + N-C4H3 - qf[280] = sc[13] * sc[48]; - qr[280] = sc[0] * sc[43]; - - // reaction 270: C3H2 + CH3 <=> C4H4 + H - qf[281] = sc[14] * sc[48]; - qr[281] = sc[0] * sc[47]; - - // reaction 271: C3H2 + HCCO <=> CO + N-C4H3 - qf[282] = sc[16] * sc[48]; - qr[282] = sc[9] * sc[43]; - - // reaction 272: C2H + HCO <=> C3H2O - qf[283] = sc[10] * sc[17]; - qr[283] = sc[49]; - - // reaction 273: C3H2O + H <=> C2H2 + HCO - qf[284] = sc[0] * sc[49]; - qr[284] = sc[10] * sc[19]; - - // reaction 274: C3H2O + H => C2H + CO + H2 - qf[285] = sc[0] * sc[49]; - qr[285] = 0.0; - - // reaction 275: C3H2O + O => C2H + CO + OH - qf[286] = sc[2] * sc[49]; - qr[286] = 0.0; - - // reaction 276: C3H2O + O2 => C2H + CO + HO2 - qf[287] = sc[1] * sc[49]; - qr[287] = 0.0; - - // reaction 277: C3H2O + OH => C2H + CO + H2O - qf[288] = sc[3] * sc[49]; - qr[288] = 0.0; - - // reaction 278: C3H2O + HO2 => C2H + CO + H2O2 - qf[289] = sc[7] * sc[49]; - qr[289] = 0.0; - - // reaction 279: C3H2O + CH3 => C2H + CH4 + CO - qf[290] = sc[14] * sc[49]; - qr[290] = 0.0; - - // reaction 281: C3H3 + H <=> C3H2 + H2 - qf[291] = sc[0] * sc[39]; - qr[291] = sc[4] * sc[48]; - - // reaction 282: C3H3 + H <=> P-C3H4 - qf[292] = sc[0] * sc[39]; - qr[292] = sc[40]; - - // reaction 283: C3H3 + H <=> A-C3H4 - qf[293] = sc[0] * sc[39]; - qr[293] = sc[41]; - - // reaction 284: C3H3 + OH <=> C2H3CHO - qf[294] = sc[3] * sc[39]; - qr[294] = sc[44]; - - // reaction 285: C3H3 + OH <=> C2H4 + CO - qf[295] = sc[3] * sc[39]; - qr[295] = sc[9] * sc[28]; - - // reaction 286: C3H3 + OH <=> C3H2 + H2O - qf[296] = sc[3] * sc[39]; - qr[296] = sc[5] * sc[48]; - - // reaction 287: C3H3 + OH <=> C2H2 + CH2O - qf[297] = sc[3] * sc[39]; - qr[297] = sc[15] * sc[19]; - - // reaction 288: C3H3 + O <=> C3H2O + H - qf[298] = sc[2] * sc[39]; - qr[298] = sc[0] * sc[49]; - - // reaction 289: C3H3 + O2 <=> CH2CO + HCO - qf[299] = sc[1] * sc[39]; - qr[299] = sc[10] * sc[18]; - - // reaction 290: C3H3 + HO2 <=> C2H3 + CO + OH - qf[300] = sc[7] * sc[39]; - qr[300] = sc[3] * sc[9] * sc[27]; - - // reaction 291: C3H3 + HO2 <=> A-C3H4 + O2 - qf[301] = sc[7] * sc[39]; - qr[301] = sc[1] * sc[41]; - - // reaction 292: C3H3 + HO2 <=> O2 + P-C3H4 - qf[302] = sc[7] * sc[39]; - qr[302] = sc[1] * sc[40]; - - // reaction 293: O2 + P-C3H4 <=> CH3 + CO + HCO - qf[303] = sc[1] * sc[40]; - qr[303] = sc[9] * sc[10] * sc[14]; - - // reaction 294: C3H3 + HCO <=> A-C3H4 + CO - qf[304] = sc[10] * sc[39]; - qr[304] = sc[9] * sc[41]; - - // reaction 295: C3H3 + HCO <=> CO + P-C3H4 - qf[305] = sc[10] * sc[39]; - qr[305] = sc[9] * sc[40]; - - // reaction 296: C3H3 + CH <=> H + I-C4H3 - qf[306] = sc[12] * sc[39]; - qr[306] = sc[0] * sc[51]; - - // reaction 297: C3H3 + T-CH2 <=> C4H4 + H - qf[307] = sc[13] * sc[39]; - qr[307] = sc[0] * sc[47]; - - // reaction 298: A-C3H4 <=> P-C3H4 - qf[308] = sc[41]; - qr[308] = sc[40]; - - // reaction 299: A-C3H4 + H <=> H + P-C3H4 - qf[309] = sc[0] * sc[41]; - qr[309] = sc[0] * sc[40]; - - // reaction 300: A-C3H4 + H <=> A-C3H5 - qf[310] = sc[0] * sc[41]; - qr[310] = sc[45]; - - // reaction 301: A-C3H4 + H <=> T-C3H5 - qf[311] = sc[0] * sc[41]; - qr[311] = sc[52]; - - // reaction 302: H + P-C3H4 <=> T-C3H5 - qf[312] = sc[0] * sc[40]; - qr[312] = sc[52]; - - // reaction 303: H + P-C3H4 <=> S-C3H5 - qf[313] = sc[0] * sc[40]; - qr[313] = sc[42]; - - // reaction 304: H + P-C3H4 <=> C3H3 + H2 - qf[314] = sc[0] * sc[40]; - qr[314] = sc[4] * sc[39]; - - // reaction 305: O + P-C3H4 <=> C3H3 + OH - qf[315] = sc[2] * sc[40]; - qr[315] = sc[3] * sc[39]; - - // reaction 306: OH + P-C3H4 <=> C3H3 + H2O - qf[316] = sc[3] * sc[40]; - qr[316] = sc[5] * sc[39]; - - // reaction 307: CH3 + P-C3H4 <=> C3H3 + CH4 - qf[317] = sc[14] * sc[40]; - qr[317] = sc[25] * sc[39]; - - // reaction 308: HO2 + P-C3H4 <=> C3H3 + H2O2 - qf[318] = sc[7] * sc[40]; - qr[318] = sc[8] * sc[39]; - - // reaction 309: A-C3H4 + H <=> C3H3 + H2 - qf[319] = sc[0] * sc[41]; - qr[319] = sc[4] * sc[39]; - - // reaction 310: A-C3H4 + OH <=> C3H3 + H2O - qf[320] = sc[3] * sc[41]; - qr[320] = sc[5] * sc[39]; - - // reaction 311: A-C3H4 + CH3 <=> C3H3 + CH4 - qf[321] = sc[14] * sc[41]; - qr[321] = sc[25] * sc[39]; - - // reaction 312: A-C3H4 + HO2 <=> C3H3 + H2O2 - qf[322] = sc[7] * sc[41]; - qr[322] = sc[8] * sc[39]; - - // reaction 313: A-C3H4 + O <=> CH2CO + T-CH2 - qf[323] = sc[2] * sc[41]; - qr[323] = sc[13] * sc[18]; - - // reaction 314: O + P-C3H4 <=> CH3 + HCCO - qf[324] = sc[2] * sc[40]; - qr[324] = sc[14] * sc[16]; - - // reaction 315: O + P-C3H4 <=> C2H4 + CO - qf[325] = sc[2] * sc[40]; - qr[325] = sc[9] * sc[28]; - - // reaction 316: A-C3H4 + C2H <=> C2H2 + C3H3 - qf[326] = sc[17] * sc[41]; - qr[326] = sc[19] * sc[39]; - - // reaction 317: C2H + P-C3H4 <=> C2H2 + C3H3 - qf[327] = sc[17] * sc[40]; - qr[327] = sc[19] * sc[39]; - - // reaction 318: OH + P-C3H4 <=> CH3 + HCCOH - qf[328] = sc[3] * sc[40]; - qr[328] = sc[14] * sc[30]; - - // reaction 319: OH + P-C3H4 <=> CH2CO + CH3 - qf[329] = sc[3] * sc[40]; - qr[329] = sc[14] * sc[18]; - - // reaction 320: OH + P-C3H4 <=> C2H5 + CO - qf[330] = sc[3] * sc[40]; - qr[330] = sc[9] * sc[29]; - - // reaction 321: C2H3CHO + H => C2H3 + CO + H2 - qf[331] = sc[0] * sc[44]; - qr[331] = 0.0; - - // reaction 322: C2H3CHO + O => C2H3 + CO + OH - qf[332] = sc[2] * sc[44]; - qr[332] = 0.0; - - // reaction 323: C2H3CHO + OH => C2H3 + CO + H2O - qf[333] = sc[3] * sc[44]; - qr[333] = 0.0; - - // reaction 324: C2H3CHO + HO2 => C2H3 + CO + H2O2 - qf[334] = sc[7] * sc[44]; - qr[334] = 0.0; - - // reaction 325: C2H3CHO + CH3 => C2H3 + CH4 + CO - qf[335] = sc[14] * sc[44]; - qr[335] = 0.0; - - // reaction 326: A-C3H5 <=> T-C3H5 - qf[336] = sc[45]; - qr[336] = sc[52]; - - // reaction 327: A-C3H5 <=> S-C3H5 - qf[337] = sc[45]; - qr[337] = sc[42]; - - // reaction 328: T-C3H5 <=> S-C3H5 - qf[338] = sc[52]; - qr[338] = sc[42]; - - // reaction 329: A-C3H5 + H <=> A-C3H4 + H2 - qf[339] = sc[0] * sc[45]; - qr[339] = sc[4] * sc[41]; - - // reaction 330: A-C3H5 + OH <=> A-C3H4 + H2O - qf[340] = sc[3] * sc[45]; - qr[340] = sc[5] * sc[41]; - - // reaction 331: A-C3H5 + CH3 <=> A-C3H4 + CH4 - qf[341] = sc[14] * sc[45]; - qr[341] = sc[25] * sc[41]; - - // reaction 332: A-C3H5 + C2H3 <=> A-C3H4 + C2H4 - qf[342] = sc[27] * sc[45]; - qr[342] = sc[28] * sc[41]; - - // reaction 333: A-C3H5 + C2H5 <=> A-C3H4 + C2H6 - qf[343] = sc[29] * sc[45]; - qr[343] = sc[36] * sc[41]; - - // reaction 334: 2 A-C3H5 <=> A-C3H4 + C3H6 - qf[344] = (sc[45] * sc[45]); - qr[344] = sc[38] * sc[41]; - - // reaction 335: A-C3H5 + O2 <=> A-C3H4 + HO2 - qf[345] = sc[1] * sc[45]; - qr[345] = sc[7] * sc[41]; - - // reaction 336: A-C3H5 + O2 <=> C2H3CHO + OH - qf[346] = sc[1] * sc[45]; - qr[346] = sc[3] * sc[44]; - - // reaction 337: A-C3H5 + O2 => C2H2 + CH2O + OH - qf[347] = sc[1] * sc[45]; - qr[347] = 0.0; - - // reaction 338: A-C3H5 + O2 <=> CH2CHO + CH2O - qf[348] = sc[1] * sc[45]; - qr[348] = sc[15] * sc[31]; - - // reaction 339: A-C3H5 + O <=> C3H5O - qf[349] = sc[2] * sc[45]; - qr[349] = sc[53]; - - // reaction 340: A-C3H5 + OH <=> C2H3CHO + H2 - qf[350] = sc[3] * sc[45]; - qr[350] = sc[4] * sc[44]; - - // reaction 341: A-C3H5 + HCO <=> C3H6 + CO - qf[351] = sc[10] * sc[45]; - qr[351] = sc[9] * sc[38]; - - // reaction 342: A-C3H5 + HO2 <=> C3H6 + O2 - qf[352] = sc[7] * sc[45]; - qr[352] = sc[1] * sc[38]; - - // reaction 343: A-C3H5 + HO2 <=> C3H5O + OH - qf[353] = sc[7] * sc[45]; - qr[353] = sc[3] * sc[53]; - - // reaction 344: A-C3H5 + CH3O2 <=> C3H5O + CH3O - qf[354] = sc[26] * sc[45]; - qr[354] = sc[24] * sc[53]; - - // reaction 345: H + T-C3H5 <=> H2 + P-C3H4 - qf[355] = sc[0] * sc[52]; - qr[355] = sc[4] * sc[40]; - - // reaction 346: O + T-C3H5 <=> CH2CO + CH3 - qf[356] = sc[2] * sc[52]; - qr[356] = sc[14] * sc[18]; - - // reaction 347: OH + T-C3H5 => CH2CO + CH3 + H - qf[357] = sc[3] * sc[52]; - qr[357] = 0.0; - - // reaction 348: HO2 + T-C3H5 <=> CH2CO + CH3 + OH - qf[358] = sc[7] * sc[52]; - qr[358] = sc[3] * sc[14] * sc[18]; - - // reaction 349: HCO + T-C3H5 <=> C3H6 + CO - qf[359] = sc[10] * sc[52]; - qr[359] = sc[9] * sc[38]; - - // reaction 350: CH3 + T-C3H5 <=> CH4 + P-C3H4 - qf[360] = sc[14] * sc[52]; - qr[360] = sc[25] * sc[40]; - - // reaction 351: H + S-C3H5 <=> H2 + P-C3H4 - qf[361] = sc[0] * sc[42]; - qr[361] = sc[4] * sc[40]; - - // reaction 352: O + S-C3H5 <=> C2H4 + HCO - qf[362] = sc[2] * sc[42]; - qr[362] = sc[10] * sc[28]; - - // reaction 353: OH + S-C3H5 => C2H4 + H + HCO - qf[363] = sc[3] * sc[42]; - qr[363] = 0.0; - - // reaction 354: HO2 + S-C3H5 <=> C2H4 + HCO + OH - qf[364] = sc[7] * sc[42]; - qr[364] = sc[3] * sc[10] * sc[28]; - - // reaction 355: HCO + S-C3H5 <=> C3H6 + CO - qf[365] = sc[10] * sc[42]; - qr[365] = sc[9] * sc[38]; - - // reaction 356: CH3 + S-C3H5 <=> CH4 + P-C3H4 - qf[366] = sc[14] * sc[42]; - qr[366] = sc[25] * sc[40]; - - // reaction 357: O2 + T-C3H5 <=> HO2 + P-C3H4 - qf[367] = sc[1] * sc[52]; - qr[367] = sc[7] * sc[40]; - - // reaction 358: O2 + S-C3H5 <=> HO2 + P-C3H4 - qf[368] = sc[1] * sc[42]; - qr[368] = sc[7] * sc[40]; - - // reaction 359: O2 + T-C3H5 => CH2CO + CH3 + O - qf[369] = sc[1] * sc[52]; - qr[369] = 0.0; - - // reaction 360: O2 + S-C3H5 => C2H3CHO + H + O - qf[370] = sc[1] * sc[42]; - qr[370] = 0.0; - - // reaction 361: O2 + T-C3H5 => CH2O + CH3 + CO - qf[371] = sc[1] * sc[52]; - qr[371] = 0.0; - - // reaction 362: O2 + S-C3H5 <=> CH3CHO + HCO - qf[372] = sc[1] * sc[42]; - qr[372] = sc[10] * sc[32]; - - // reaction 363: O2 + T-C3H5 <=> A-C3H4 + HO2 - qf[373] = sc[1] * sc[52]; - qr[373] = sc[7] * sc[41]; - - // reaction 364: C3H5O + O2 => C2H3CHO + HO2 - qf[374] = sc[1] * sc[53]; - qr[374] = 0.0; - - // reaction 365: C3H5O <=> C2H3CHO + H - qf[375] = sc[53]; - qr[375] = sc[0] * sc[44]; - - // reaction 366: C3H5O => C2H3 + CH2O - qf[376] = sc[53]; - qr[376] = 0.0; - - // reaction 367: C3H6 + H <=> C2H4 + CH3 - qf[377] = sc[0] * sc[38]; - qr[377] = sc[14] * sc[28]; - - // reaction 368: C3H6 + O <=> CH2CHO + CH3 - qf[378] = sc[2] * sc[38]; - qr[378] = sc[14] * sc[31]; - - // reaction 369: C3H6 + O <=> C2H5 + HCO - qf[379] = sc[2] * sc[38]; - qr[379] = sc[10] * sc[29]; - - // reaction 370: C3H6 + H <=> A-C3H5 + H2 - qf[380] = sc[0] * sc[38]; - qr[380] = sc[4] * sc[45]; - - // reaction 371: C3H6 + O <=> A-C3H5 + OH - qf[381] = sc[2] * sc[38]; - qr[381] = sc[3] * sc[45]; - - // reaction 372: C3H6 + OH <=> A-C3H5 + H2O - qf[382] = sc[3] * sc[38]; - qr[382] = sc[5] * sc[45]; - - // reaction 373: C3H6 + HO2 <=> A-C3H5 + H2O2 - qf[383] = sc[7] * sc[38]; - qr[383] = sc[8] * sc[45]; - - // reaction 374: C3H6 + CH3 <=> A-C3H5 + CH4 - qf[384] = sc[14] * sc[38]; - qr[384] = sc[25] * sc[45]; - - // reaction 375: C3H6 + H <=> H2 + T-C3H5 - qf[385] = sc[0] * sc[38]; - qr[385] = sc[4] * sc[52]; - - // reaction 376: C3H6 + O <=> OH + T-C3H5 - qf[386] = sc[2] * sc[38]; - qr[386] = sc[3] * sc[52]; - - // reaction 377: C3H6 + OH <=> H2O + T-C3H5 - qf[387] = sc[3] * sc[38]; - qr[387] = sc[5] * sc[52]; - - // reaction 378: C3H6 + CH3 <=> CH4 + T-C3H5 - qf[388] = sc[14] * sc[38]; - qr[388] = sc[25] * sc[52]; - - // reaction 379: C3H6 + H <=> H2 + S-C3H5 - qf[389] = sc[0] * sc[38]; - qr[389] = sc[4] * sc[42]; - - // reaction 380: C3H6 + O <=> OH + S-C3H5 - qf[390] = sc[2] * sc[38]; - qr[390] = sc[3] * sc[42]; - - // reaction 381: C3H6 + OH <=> H2O + S-C3H5 - qf[391] = sc[3] * sc[38]; - qr[391] = sc[5] * sc[42]; - - // reaction 382: C3H6 + CH3 <=> CH4 + S-C3H5 - qf[392] = sc[14] * sc[38]; - qr[392] = sc[25] * sc[42]; - - // reaction 383: C4H + O2 <=> C2H + 2 CO - qf[393] = sc[1] * sc[54]; - qr[393] = (sc[9] * sc[9]) * sc[17]; - - // reaction 384: C4H + H <=> C4H2 - qf[394] = sc[0] * sc[54]; - qr[394] = sc[50]; - - // reaction 385: C4H2 + H <=> C4H + H2 - qf[395] = sc[0] * sc[50]; - qr[395] = sc[4] * sc[54]; - - // reaction 386: C4H2 + H2 <=> C4H4 - qf[396] = sc[4] * sc[50]; - qr[396] = sc[47]; - - // reaction 387: 2 C4H2 => C8H2 + 2 H - qf[397] = (sc[50] * sc[50]); - qr[397] = 0.0; - - // reaction 388: 2 C4H2 <=> C8H2 + H2 - qf[398] = (sc[50] * sc[50]); - qr[398] = sc[4] * sc[55]; - - // reaction 389: C4H2 + O2 <=> 2 HCCO - qf[399] = sc[1] * sc[50]; - qr[399] = (sc[16] * sc[16]); - - // reaction 390: C4H2 + O <=> C3H2 + CO - qf[400] = sc[2] * sc[50]; - qr[400] = sc[9] * sc[48]; - - // reaction 392: C4H2 + H <=> N-C4H3 - qf[401] = sc[0] * sc[50]; - qr[401] = sc[43]; - - // reaction 393: C4H2 + OH <=> C4H + H2O - qf[402] = sc[3] * sc[50]; - qr[402] = sc[5] * sc[54]; - - // reaction 394: C4H2 + OH <=> C3H3 + CO - qf[403] = sc[3] * sc[50]; - qr[403] = sc[9] * sc[39]; - - // reaction 395: N-C4H3 <=> I-C4H3 - qf[404] = sc[43]; - qr[404] = sc[51]; - - // reaction 396: H + N-C4H3 <=> H + I-C4H3 - qf[405] = sc[0] * sc[43]; - qr[405] = sc[0] * sc[51]; - - // reaction 397: H + N-C4H3 <=> C4H4 - qf[406] = sc[0] * sc[43]; - qr[406] = sc[47]; - - // reaction 398: H + I-C4H3 <=> C4H4 - qf[407] = sc[0] * sc[51]; - qr[407] = sc[47]; - - // reaction 399: H + N-C4H3 <=> 2 C2H2 - qf[408] = sc[0] * sc[43]; - qr[408] = (sc[19] * sc[19]); - - // reaction 400: H + I-C4H3 <=> 2 C2H2 - qf[409] = sc[0] * sc[51]; - qr[409] = (sc[19] * sc[19]); - - // reaction 401: H + N-C4H3 <=> C4H2 + H2 - qf[410] = sc[0] * sc[43]; - qr[410] = sc[4] * sc[50]; - - // reaction 402: H + I-C4H3 <=> C4H2 + H2 - qf[411] = sc[0] * sc[51]; - qr[411] = sc[4] * sc[50]; - - // reaction 403: N-C4H3 + OH <=> C4H2 + H2O - qf[412] = sc[3] * sc[43]; - qr[412] = sc[5] * sc[50]; - - // reaction 404: I-C4H3 + OH <=> C4H2 + H2O - qf[413] = sc[3] * sc[51]; - qr[413] = sc[5] * sc[50]; - - // reaction 405: N-C4H3 + O2 <=> C4H2 + HO2 - qf[414] = sc[1] * sc[43]; - qr[414] = sc[7] * sc[50]; - - // reaction 406: I-C4H3 + O2 <=> C4H2 + HO2 - qf[415] = sc[1] * sc[51]; - qr[415] = sc[7] * sc[50]; - - // reaction 407: I-C4H3 + O <=> C2H + CH2CO - qf[416] = sc[2] * sc[51]; - qr[416] = sc[17] * sc[18]; - - // reaction 408: I-C4H3 + O2 <=> CH2CO + HCCO - qf[417] = sc[1] * sc[51]; - qr[417] = sc[16] * sc[18]; - - // reaction 409: I-C4H3 + O2 <=> C2H2 + CO + HCO - qf[418] = sc[1] * sc[51]; - qr[418] = sc[9] * sc[10] * sc[19]; - - // reaction 410: C4H4 + H <=> H2 + N-C4H3 - qf[419] = sc[0] * sc[47]; - qr[419] = sc[4] * sc[43]; - - // reaction 411: C4H4 + H <=> H2 + I-C4H3 - qf[420] = sc[0] * sc[47]; - qr[420] = sc[4] * sc[51]; - - // reaction 412: C4H4 + OH <=> H2O + N-C4H3 - qf[421] = sc[3] * sc[47]; - qr[421] = sc[5] * sc[43]; - - // reaction 413: C4H4 + OH <=> H2O + I-C4H3 - qf[422] = sc[3] * sc[47]; - qr[422] = sc[5] * sc[51]; - - // reaction 414: C4H4 + CH3 <=> CH4 + N-C4H3 - qf[423] = sc[14] * sc[47]; - qr[423] = sc[25] * sc[43]; - - // reaction 415: C4H4 + CH3 <=> CH4 + I-C4H3 - qf[424] = sc[14] * sc[47]; - qr[424] = sc[25] * sc[51]; - - // reaction 416: C4H4 + O <=> A-C3H4 + CO - qf[425] = sc[2] * sc[47]; - qr[425] = sc[9] * sc[41]; - - // reaction 417: C4H4 + O <=> C3H2 + CH2O - qf[426] = sc[2] * sc[47]; - qr[426] = sc[15] * sc[48]; - - // reaction 418: C4H4 + O <=> C3H3 + HCO - qf[427] = sc[2] * sc[47]; - qr[427] = sc[10] * sc[39]; - - // reaction 419: C2H + C4H2 <=> C6H2 + H - qf[428] = sc[17] * sc[50]; - qr[428] = sc[0] * sc[56]; - - // reaction 420: C2H2 + C4H <=> C6H2 + H - qf[429] = sc[19] * sc[54]; - qr[429] = sc[0] * sc[56]; - - // reaction 421: C2H + C6H2 <=> C8H2 + H - qf[430] = sc[17] * sc[56]; - qr[430] = sc[0] * sc[55]; - - // reaction 422: C4H + C4H2 <=> C8H2 + H - qf[431] = sc[50] * sc[54]; - qr[431] = sc[0] * sc[55]; - - // reaction 423: C2H4 + H2C2 <=> C4H6 - qf[432] = sc[28] * sc[33]; - qr[432] = sc[57]; - - // reaction 424: C2H2 + H2C2 <=> C4H4 - qf[433] = sc[19] * sc[33]; - qr[433] = sc[47]; - - // reaction 425: C2H2 + C2H3 <=> N-C4H5 - qf[434] = sc[19] * sc[27]; - qr[434] = sc[58]; - - // reaction 426: 2 C2H3 <=> C4H6 - qf[435] = (sc[27] * sc[27]); - qr[435] = sc[57]; - - // reaction 427: 2 C2H3 <=> H + I-C4H5 - qf[436] = (sc[27] * sc[27]); - qr[436] = sc[0] * sc[59]; - - // reaction 428: 2 C2H3 <=> H + N-C4H5 - qf[437] = (sc[27] * sc[27]); - qr[437] = sc[0] * sc[58]; - - // reaction 429: 2 C2H3 <=> C2H2 + C2H4 - qf[438] = (sc[27] * sc[27]); - qr[438] = sc[19] * sc[28]; - - // reaction 431: C2H3 + C3H6 <=> C4H6 + CH3 - qf[439] = sc[27] * sc[38]; - qr[439] = sc[14] * sc[57]; - - // reaction 432: C4H6 <=> H + I-C4H5 - qf[440] = sc[57]; - qr[440] = sc[0] * sc[59]; - - // reaction 433: C4H6 <=> H + N-C4H5 - qf[441] = sc[57]; - qr[441] = sc[0] * sc[58]; - - // reaction 434: C4H6 <=> C4H4 + H2 - qf[442] = sc[57]; - qr[442] = sc[4] * sc[47]; - - // reaction 435: CH3 + P-C3H4 <=> C4H6 + H - qf[443] = sc[14] * sc[40]; - qr[443] = sc[0] * sc[57]; - - // reaction 436: A-C3H4 + CH3 <=> C4H6 + H - qf[444] = sc[14] * sc[41]; - qr[444] = sc[0] * sc[57]; - - // reaction 437: C4H6 + H <=> H2 + N-C4H5 - qf[445] = sc[0] * sc[57]; - qr[445] = sc[4] * sc[58]; - - // reaction 438: C4H6 + H <=> H2 + I-C4H5 - qf[446] = sc[0] * sc[57]; - qr[446] = sc[4] * sc[59]; - - // reaction 439: N-C4H5 + OH <=> C4H6 + O - qf[447] = sc[3] * sc[58]; - qr[447] = sc[2] * sc[57]; - - // reaction 440: C4H6 + O <=> I-C4H5 + OH - qf[448] = sc[2] * sc[57]; - qr[448] = sc[3] * sc[59]; - - // reaction 441: C4H6 + OH <=> H2O + N-C4H5 - qf[449] = sc[3] * sc[57]; - qr[449] = sc[5] * sc[58]; - - // reaction 442: C4H6 + OH <=> H2O + I-C4H5 - qf[450] = sc[3] * sc[57]; - qr[450] = sc[5] * sc[59]; - - // reaction 443: C4H6 + CH3 <=> CH4 + N-C4H5 - qf[451] = sc[14] * sc[57]; - qr[451] = sc[25] * sc[58]; - - // reaction 444: C4H6 + CH3 <=> CH4 + I-C4H5 - qf[452] = sc[14] * sc[57]; - qr[452] = sc[25] * sc[59]; - - // reaction 445: C2H3 + C4H6 <=> C2H4 + N-C4H5 - qf[453] = sc[27] * sc[57]; - qr[453] = sc[28] * sc[58]; - - // reaction 446: C2H3 + C4H6 <=> C2H4 + I-C4H5 - qf[454] = sc[27] * sc[57]; - qr[454] = sc[28] * sc[59]; - - // reaction 447: C4H6 + O => A-C3H5 + CO + H - qf[455] = sc[2] * sc[57]; - qr[455] = 0.0; - - // reaction 448: C4H6 + O <=> CH2O + P-C3H4 - qf[456] = sc[2] * sc[57]; - qr[456] = sc[15] * sc[40]; - - // reaction 449: C4H6 + O <=> A-C3H5 + HCO - qf[457] = sc[2] * sc[57]; - qr[457] = sc[10] * sc[45]; - - // reaction 450: C4H6 + OH <=> A-C3H5 + CH2O - qf[458] = sc[3] * sc[57]; - qr[458] = sc[15] * sc[45]; - - // reaction 451: C4H4 + H <=> N-C4H5 - qf[459] = sc[0] * sc[47]; - qr[459] = sc[58]; - - // reaction 452: C4H4 + H <=> I-C4H5 - qf[460] = sc[0] * sc[47]; - qr[460] = sc[59]; - - // reaction 453: N-C4H5 <=> I-C4H5 - qf[461] = sc[58]; - qr[461] = sc[59]; - - // reaction 454: H + N-C4H5 <=> H + I-C4H5 - qf[462] = sc[0] * sc[58]; - qr[462] = sc[0] * sc[59]; - - // reaction 455: H + N-C4H5 <=> C4H4 + H2 - qf[463] = sc[0] * sc[58]; - qr[463] = sc[4] * sc[47]; - - // reaction 456: N-C4H5 + OH <=> C4H4 + H2O - qf[464] = sc[3] * sc[58]; - qr[464] = sc[5] * sc[47]; - - // reaction 457: HCO + N-C4H5 <=> C4H6 + CO - qf[465] = sc[10] * sc[58]; - qr[465] = sc[9] * sc[57]; - - // reaction 458: H2O2 + N-C4H5 <=> C4H6 + HO2 - qf[466] = sc[8] * sc[58]; - qr[466] = sc[7] * sc[57]; - - // reaction 459: HO2 + N-C4H5 <=> C4H6 + O2 - qf[467] = sc[7] * sc[58]; - qr[467] = sc[1] * sc[57]; - - // reaction 460: N-C4H5 + O <=> A-C3H5 + CO - qf[468] = sc[2] * sc[58]; - qr[468] = sc[9] * sc[45]; - - // reaction 461: N-C4H5 + O2 <=> C4H4 + HO2 - qf[469] = sc[1] * sc[58]; - qr[469] = sc[7] * sc[47]; - - // reaction 462: N-C4H5 + O2 => A-C3H5 + CO + O - qf[470] = sc[1] * sc[58]; - qr[470] = 0.0; - - // reaction 463: N-C4H5 + O2 <=> C2H3CHO + HCO - qf[471] = sc[1] * sc[58]; - qr[471] = sc[10] * sc[44]; - - // reaction 464: H + I-C4H5 <=> C4H4 + H2 - qf[472] = sc[0] * sc[59]; - qr[472] = sc[4] * sc[47]; - - // reaction 465: H + I-C4H5 <=> C3H3 + CH3 - qf[473] = sc[0] * sc[59]; - qr[473] = sc[14] * sc[39]; - - // reaction 466: I-C4H5 + OH <=> C4H4 + H2O - qf[474] = sc[3] * sc[59]; - qr[474] = sc[5] * sc[47]; - - // reaction 467: HCO + I-C4H5 <=> C4H6 + CO - qf[475] = sc[10] * sc[59]; - qr[475] = sc[9] * sc[57]; - - // reaction 468: HO2 + I-C4H5 <=> C4H6 + O2 - qf[476] = sc[7] * sc[59]; - qr[476] = sc[1] * sc[57]; - - // reaction 469: H2O2 + I-C4H5 <=> C4H6 + HO2 - qf[477] = sc[8] * sc[59]; - qr[477] = sc[7] * sc[57]; - - // reaction 470: I-C4H5 + O2 <=> CH2CHO + CH2CO - qf[478] = sc[1] * sc[59]; - qr[478] = sc[18] * sc[31]; - - // reaction 471: I-C4H5 + O <=> C3H3 + CH2O - qf[479] = sc[2] * sc[59]; - qr[479] = sc[15] * sc[39]; - - // reaction 472: C2H3 + N-C4H5 <=> A1 + H2 - qf[480] = sc[27] * sc[58]; - qr[480] = sc[4] * sc[60]; - - // reaction 473: N-C7H16 => C2H5 + C5H11 - qf[481] = sc[61]; - qr[481] = 0.0; - - // reaction 474: N-C7H16 => N-C3H7 + P-C4H9 - qf[482] = sc[61]; - qr[482] = 0.0; - - // reaction 475: H + N-C7H16 => C7H15 + H2 - qf[483] = sc[0] * sc[61]; - qr[483] = 0.0; - - // reaction 476: N-C7H16 + O => C7H15 + OH - qf[484] = sc[2] * sc[61]; - qr[484] = 0.0; - - // reaction 477: N-C7H16 + OH => C7H15 + H2O - qf[485] = sc[3] * sc[61]; - qr[485] = 0.0; - - // reaction 478: N-C7H16 + O2 => C7H15 + HO2 - qf[486] = sc[1] * sc[61]; - qr[486] = 0.0; - - // reaction 479: HO2 + N-C7H16 => C7H15 + H2O2 - qf[487] = sc[7] * sc[61]; - qr[487] = 0.0; - - // reaction 480: C7H15 + H => N-C7H16 - qf[488] = sc[0] * sc[64]; - qr[488] = 0.0; - - // reaction 481: C7H15 + HO2 => N-C7H16 + O2 - qf[489] = sc[7] * sc[64]; - qr[489] = 0.0; - - // reaction 482: C7H15 => C2H4 + C5H11 - qf[490] = sc[64]; - qr[490] = 0.0; - - // reaction 483: C7H15 => C3H6 + P-C4H9 - qf[491] = sc[64]; - qr[491] = 0.0; - - // reaction 484: C7H15 => N-C3H7 + P-C4H8 - qf[492] = sc[64]; - qr[492] = 0.0; - - // reaction 485: C7H15 => C2H5 + C5H10 - qf[493] = sc[64]; - qr[493] = 0.0; - - // reaction 486: C7H15 => C7H14 + H - qf[494] = sc[64]; - qr[494] = 0.0; - - // reaction 487: C7H14 + H => C7H15 - qf[495] = sc[0] * sc[67]; - qr[495] = 0.0; - - // reaction 488: C7H15 + HO2 => C7H15O + OH - qf[496] = sc[7] * sc[64]; - qr[496] = 0.0; - - // reaction 489: C7H15 + CH3O2 => C7H15O + CH3O - qf[497] = sc[26] * sc[64]; - qr[497] = 0.0; - - // reaction 490: C7H15O => C3H7CHO + N-C3H7 - qf[498] = sc[68]; - qr[498] = 0.0; - - // reaction 491: C7H15O => C2H5 + HCO + P-C4H9 - qf[499] = sc[68]; - qr[499] = 0.0; - - // reaction 492: C7H15O => C5H11 + CH3CHO - qf[500] = sc[68]; - qr[500] = 0.0; - - // reaction 493: C7H14 => C4H7 + N-C3H7 - qf[501] = sc[67]; - qr[501] = 0.0; - - // reaction 494: C7H14 => A-C3H5 + P-C4H9 - qf[502] = sc[67]; - qr[502] = 0.0; - - // reaction 495: C7H14 + H <=> C7H13 + H2 - qf[503] = sc[0] * sc[67]; - qr[503] = sc[4] * sc[71]; - - // reaction 496: C7H14 + OH => C7H13 + H2O - qf[504] = sc[3] * sc[67]; - qr[504] = 0.0; - - // reaction 497: C7H14 + OH => C5H11 + CH3CHO - qf[505] = sc[3] * sc[67]; - qr[505] = 0.0; - - // reaction 498: C7H14 + OH => C2H5 + HCO + P-C4H9 - qf[506] = sc[3] * sc[67]; - qr[506] = 0.0; - - // reaction 499: C7H13 => A-C3H5 + P-C4H8 - qf[507] = sc[71]; - qr[507] = 0.0; - - // reaction 500: C7H13 => C3H6 + C4H7 - qf[508] = sc[71]; - qr[508] = 0.0; - - // reaction 501: C5H11 => C2H4 + N-C3H7 - qf[509] = sc[62]; - qr[509] = 0.0; - - // reaction 502: C5H11 => C5H10 + H - qf[510] = sc[62]; - qr[510] = 0.0; - - // reaction 503: C5H10 + H => C5H11 - qf[511] = sc[0] * sc[66]; - qr[511] = 0.0; - - // reaction 504: C5H11 => C2H5 + C3H6 - qf[512] = sc[62]; - qr[512] = 0.0; - - // reaction 505: C5H10 => A-C3H5 + C2H5 - qf[513] = sc[66]; - qr[513] = 0.0; - - // reaction 506: C5H10 + H => C5H9 + H2 - qf[514] = sc[0] * sc[66]; - qr[514] = 0.0; - - // reaction 507: C5H10 + O => C5H9 + OH - qf[515] = sc[2] * sc[66]; - qr[515] = 0.0; - - // reaction 508: C5H10 + OH => C5H9 + H2O - qf[516] = sc[3] * sc[66]; - qr[516] = 0.0; - - // reaction 509: C5H9 => A-C3H5 + C2H4 - qf[517] = sc[72]; - qr[517] = 0.0; - - // reaction 510: C5H9 => C4H6 + CH3 - qf[518] = sc[72]; - qr[518] = 0.0; - - // reaction 511: P-C4H9 => H + P-C4H8 - qf[519] = sc[63]; - qr[519] = 0.0; - - // reaction 512: H + P-C4H8 => P-C4H9 - qf[520] = sc[0] * sc[65]; - qr[520] = 0.0; - - // reaction 513: P-C4H9 => C2H4 + C2H5 - qf[521] = sc[63]; - qr[521] = 0.0; - - // reaction 514: P-C4H9 => C3H6 + CH3 - qf[522] = sc[63]; - qr[522] = 0.0; - - // reaction 515: P-C4H8 => A-C3H5 + CH3 - qf[523] = sc[65]; - qr[523] = 0.0; - - // reaction 516: H + P-C4H8 => C4H7 + H2 - qf[524] = sc[0] * sc[65]; - qr[524] = 0.0; - - // reaction 517: OH + P-C4H8 => C4H7 + H2O - qf[525] = sc[3] * sc[65]; - qr[525] = 0.0; - - // reaction 518: O2 + P-C4H8 => C4H7 + HO2 - qf[526] = sc[1] * sc[65]; - qr[526] = 0.0; - - // reaction 519: HO2 + P-C4H8 => C4H7 + H2O2 - qf[527] = sc[7] * sc[65]; - qr[527] = 0.0; - - // reaction 520: CH3 + P-C4H8 => C4H7 + CH4 - qf[528] = sc[14] * sc[65]; - qr[528] = 0.0; - - // reaction 521: C4H7 + H => P-C4H8 - qf[529] = sc[0] * sc[70]; - qr[529] = 0.0; - - // reaction 522: C4H7 + HO2 => O2 + P-C4H8 - qf[530] = sc[7] * sc[70]; - qr[530] = 0.0; - - // reaction 523: O + P-C4H8 => C2H4 + CH3CHO - qf[531] = sc[2] * sc[65]; - qr[531] = 0.0; - - // reaction 524: O + P-C4H8 => C2H5 + CH3 + CO - qf[532] = sc[2] * sc[65]; - qr[532] = 0.0; - - // reaction 525: O + P-C4H8 => C3H6 + CH2O - qf[533] = sc[2] * sc[65]; - qr[533] = 0.0; - - // reaction 526: O + P-C4H8 => C2H5 + HCO + T-CH2 - qf[534] = sc[2] * sc[65]; - qr[534] = 0.0; - - // reaction 527: OH + P-C4H8 => CH2O + N-C3H7 - qf[535] = sc[3] * sc[65]; - qr[535] = 0.0; - - // reaction 528: OH + P-C4H8 => C2H6 + CH3 + CO - qf[536] = sc[3] * sc[65]; - qr[536] = 0.0; - - // reaction 529: OH + P-C4H8 => C2H5 + CH3 + HCO - qf[537] = sc[3] * sc[65]; - qr[537] = 0.0; - - // reaction 530: OH + P-C4H8 => C2H5 + CH3CHO - qf[538] = sc[3] * sc[65]; - qr[538] = 0.0; - - // reaction 531: C3H7CHO + H => CO + H2 + N-C3H7 - qf[539] = sc[0] * sc[69]; - qr[539] = 0.0; - - // reaction 532: C3H7CHO + OH => CO + H2O + N-C3H7 - qf[540] = sc[3] * sc[69]; - qr[540] = 0.0; - - // reaction 533: C3H7CHO + O2 => CO + HO2 + N-C3H7 - qf[541] = sc[1] * sc[69]; - qr[541] = 0.0; - - // reaction 534: C3H7CHO + CH3 => CH4 + CO + N-C3H7 - qf[542] = sc[14] * sc[69]; - qr[542] = 0.0; - - // reaction 535: C3H7CHO + HO2 => CO + H2O2 + N-C3H7 - qf[543] = sc[7] * sc[69]; - qr[543] = 0.0; - - // reaction 536: C4H7 <=> C4H6 + H - qf[544] = sc[70]; - qr[544] = sc[0] * sc[57]; - - // reaction 537: C2H3 + C2H4 <=> C4H7 - qf[545] = sc[27] * sc[28]; - qr[545] = sc[70]; - - // reaction 538: C4H7 + H => C4H6 + H2 - qf[546] = sc[0] * sc[70]; - qr[546] = 0.0; - - // reaction 539: C4H7 + O2 => C4H6 + HO2 - qf[547] = sc[1] * sc[70]; - qr[547] = 0.0; - - // reaction 540: C4H7 + CH3 => C4H6 + CH4 - qf[548] = sc[14] * sc[70]; - qr[548] = 0.0; - - // reaction 541: C2H5 + C4H7 => C2H6 + C4H6 - qf[549] = sc[29] * sc[70]; - qr[549] = 0.0; - - // reaction 542: A-C3H5 + C4H7 => C3H6 + C4H6 - qf[550] = sc[45] * sc[70]; - qr[550] = 0.0; - - // reaction 543: C4H7 + HO2 => C4H7O + OH - qf[551] = sc[7] * sc[70]; - qr[551] = 0.0; - - // reaction 544: C4H7 + CH3O2 => C4H7O + CH3O - qf[552] = sc[26] * sc[70]; - qr[552] = 0.0; - - // reaction 545: C4H7O => C2H3 + CH3CHO - qf[553] = sc[73]; - qr[553] = 0.0; - - // reaction 546: C4H7O => C2H3CHO + CH3 - qf[554] = sc[73]; - qr[554] = 0.0; - - // reaction 547: HO2 + N-C3H7 => N-C3H7O + OH - qf[555] = sc[7] * sc[35]; - qr[555] = 0.0; - - // reaction 548: CH3O2 + N-C3H7 => CH3O + N-C3H7O - qf[556] = sc[26] * sc[35]; - qr[556] = 0.0; - - // reaction 549: N-C3H7O => C2H5 + CH2O - qf[557] = sc[74]; - qr[557] = 0.0; - - // reaction 550: N-C3H7O => C2H5 + H + HCO - qf[558] = sc[74]; - qr[558] = 0.0; - - // reaction 551: C4H6 + O => C2H4 + CH2CO - qf[559] = sc[2] * sc[57]; - qr[559] = 0.0; - - // reaction 552: C4H6 + OH => C2H5 + CH2CO - qf[560] = sc[3] * sc[57]; - qr[560] = 0.0; - - // reaction 553: C4H6 + OH => C2H3 + CH3CHO - qf[561] = sc[3] * sc[57]; - qr[561] = 0.0; - - // reaction 554: I-C8H18 => CH3 + Y-C7H15 - qf[562] = sc[75]; - qr[562] = 0.0; - - // reaction 555: I-C8H18 => CH3 + I-C3H7 + I-C4H8 - qf[563] = sc[75]; - qr[563] = 0.0; - - // reaction 556: I-C8H18 => 2 T-C4H9 - qf[564] = sc[75]; - qr[564] = 0.0; - - // reaction 557: H + I-C8H18 => C-C8H17 + H2 - qf[565] = sc[0] * sc[75]; - qr[565] = 0.0; - - // reaction 558: I-C8H18 + O => C-C8H17 + OH - qf[566] = sc[2] * sc[75]; - qr[566] = 0.0; - - // reaction 559: I-C8H18 + OH => C-C8H17 + H2O - qf[567] = sc[3] * sc[75]; - qr[567] = 0.0; - - // reaction 560: I-C8H18 + O2 => C-C8H17 + HO2 - qf[568] = sc[1] * sc[75]; - qr[568] = 0.0; - - // reaction 561: CH3 + I-C8H18 => C-C8H17 + CH4 - qf[569] = sc[14] * sc[75]; - qr[569] = 0.0; - - // reaction 562: HO2 + I-C8H18 => C-C8H17 + H2O2 - qf[570] = sc[7] * sc[75]; - qr[570] = 0.0; - - // reaction 563: CH3O2 + I-C8H18 => C-C8H17 + CH3O + OH - qf[571] = sc[26] * sc[75]; - qr[571] = 0.0; - - // reaction 564: C-C8H17 => I-C4H8 + T-C4H9 - qf[572] = sc[80]; - qr[572] = 0.0; - - // reaction 565: C-C8H17 => CH3 + Y-C7H14 - qf[573] = sc[80]; - qr[573] = 0.0; - - // reaction 566: C-C8H17 => C3H6 + CH3 + I-C4H8 - qf[574] = sc[80]; - qr[574] = 0.0; - - // reaction 567: C-C8H17 + HO2 => D-C8H17O + OH - qf[575] = sc[7] * sc[80]; - qr[575] = 0.0; - - // reaction 568: C-C8H17 + CH3O2 => CH3O + D-C8H17O - qf[576] = sc[26] * sc[80]; - qr[576] = 0.0; - - // reaction 569: D-C8H17O => CH3 + CH3COCH3 + I-C4H8 - qf[577] = sc[82]; - qr[577] = 0.0; - - // reaction 570: D-C8H17O => HCO + I-C3H7 + T-C4H9 - qf[578] = sc[82]; - qr[578] = 0.0; - - // reaction 571: D-C8H17O => CH2O + Y-C7H15 - qf[579] = sc[82]; - qr[579] = 0.0; - - // reaction 572: H + Y-C7H14 => Y-C7H15 - qf[580] = sc[0] * sc[81]; - qr[580] = 0.0; - - // reaction 573: Y-C7H15 => H + Y-C7H14 - qf[581] = sc[76]; - qr[581] = 0.0; - - // reaction 574: Y-C7H15 => I-C3H7 + I-C4H8 - qf[582] = sc[76]; - qr[582] = 0.0; - - // reaction 575: Y-C7H15 => C3H6 + T-C4H9 - qf[583] = sc[76]; - qr[583] = 0.0; - - // reaction 576: Y-C7H14 => I-C3H7 + I-C4H7 - qf[584] = sc[81]; - qr[584] = 0.0; - - // reaction 577: Y-C7H14 => A-C3H5 + T-C4H9 - qf[585] = sc[81]; - qr[585] = 0.0; - - // reaction 578: H + Y-C7H14 => H2 + X-C7H13 - qf[586] = sc[0] * sc[81]; - qr[586] = 0.0; - - // reaction 579: H2 + X-C7H13 => H + Y-C7H14 - qf[587] = sc[4] * sc[85]; - qr[587] = 0.0; - - // reaction 580: OH + Y-C7H14 => H2O + X-C7H13 - qf[588] = sc[3] * sc[81]; - qr[588] = 0.0; - - // reaction 581: H2O + X-C7H13 => OH + Y-C7H14 - qf[589] = sc[5] * sc[85]; - qr[589] = 0.0; - - // reaction 582: HO2 + X-C7H13 => I-C3H5CHO + I-C3H7 + OH - qf[590] = sc[7] * sc[85]; - qr[590] = 0.0; - - // reaction 583: T-C4H9O => H + HCO + I-C3H7 - qf[591] = sc[87]; - qr[591] = 0.0; - - // reaction 584: T-C4H9O => CH2O + I-C3H7 - qf[592] = sc[87]; - qr[592] = 0.0; - - // reaction 585: T-C4H9O => CH3 + CH3COCH3 - qf[593] = sc[87]; - qr[593] = 0.0; - - // reaction 586: T-C4H9 => C3H6 + CH3 - qf[594] = sc[79]; - qr[594] = 0.0; - - // reaction 587: T-C4H9 => H + I-C4H8 - qf[595] = sc[79]; - qr[595] = 0.0; - - // reaction 588: H + I-C4H8 => T-C4H9 - qf[596] = sc[0] * sc[77]; - qr[596] = 0.0; - - // reaction 589: HO2 + T-C4H9 => OH + T-C4H9O - qf[597] = sc[7] * sc[79]; - qr[597] = 0.0; - - // reaction 590: CH3O2 + T-C4H9 => CH3O + T-C4H9O - qf[598] = sc[26] * sc[79]; - qr[598] = 0.0; - - // reaction 591: I-C4H8 => CH3 + T-C3H5 - qf[599] = sc[77]; - qr[599] = 0.0; - - // reaction 592: I-C4H8 <=> H + I-C4H7 - qf[600] = sc[77]; - qr[600] = sc[0] * sc[84]; - - // reaction 593: H + I-C4H8 => C3H6 + CH3 - qf[601] = sc[0] * sc[77]; - qr[601] = 0.0; - - // reaction 594: H + I-C4H8 <=> H2 + I-C4H7 - qf[602] = sc[0] * sc[77]; - qr[602] = sc[4] * sc[84]; - - // reaction 595: I-C4H8 + O => I-C4H7 + OH - qf[603] = sc[2] * sc[77]; - qr[603] = 0.0; - - // reaction 596: I-C4H8 + OH => H2O + I-C4H7 - qf[604] = sc[3] * sc[77]; - qr[604] = 0.0; - - // reaction 597: CH3 + I-C4H8 => CH4 + I-C4H7 - qf[605] = sc[14] * sc[77]; - qr[605] = 0.0; - - // reaction 598: HO2 + I-C4H8 => H2O2 + I-C4H7 - qf[606] = sc[7] * sc[77]; - qr[606] = 0.0; - - // reaction 599: CH3O2 + I-C4H8 => CH3O + I-C4H7 + OH - qf[607] = sc[26] * sc[77]; - qr[607] = 0.0; - - // reaction 600: I-C4H8 + O => HCO + I-C3H7 - qf[608] = sc[2] * sc[77]; - qr[608] = 0.0; - - // reaction 601: I-C4H8 + O => CH2CO + 2 CH3 - qf[609] = sc[2] * sc[77]; - qr[609] = 0.0; - - // reaction 602: I-C4H7O => CH2O + T-C3H5 - qf[610] = sc[88]; - qr[610] = 0.0; - - // reaction 603: I-C4H7O => H + I-C3H5CHO - qf[611] = sc[88]; - qr[611] = 0.0; - - // reaction 604: I-C4H7O + O2 => HO2 + I-C3H5CHO - qf[612] = sc[1] * sc[88]; - qr[612] = 0.0; - - // reaction 605: I-C4H7 => A-C3H4 + CH3 - qf[613] = sc[84]; - qr[613] = 0.0; - - // reaction 606: HO2 + I-C4H7 => I-C4H7O + OH - qf[614] = sc[7] * sc[84]; - qr[614] = 0.0; - - // reaction 607: I-C4H7 + O => I-C4H7O - qf[615] = sc[2] * sc[84]; - qr[615] = 0.0; - - // reaction 608: I-C4H7 + O2 => I-C3H5CHO + OH - qf[616] = sc[1] * sc[84]; - qr[616] = 0.0; - - // reaction 609: I-C4H7 + O2 => CH2CO + CH2O + CH3 - qf[617] = sc[1] * sc[84]; - qr[617] = 0.0; - - // reaction 610: I-C4H7 + O2 => A-C3H4 + CH2O + OH - qf[618] = sc[1] * sc[84]; - qr[618] = 0.0; - - // reaction 611: CH3O2 + I-C4H7 => CH3O + I-C4H7O - qf[619] = sc[26] * sc[84]; - qr[619] = 0.0; - - // reaction 612: H + I-C3H5CHO => CO + H2 + T-C3H5 - qf[620] = sc[0] * sc[86]; - qr[620] = 0.0; - - // reaction 613: I-C3H5CHO + O => CO + OH + T-C3H5 - qf[621] = sc[2] * sc[86]; - qr[621] = 0.0; - - // reaction 614: I-C3H5CHO + OH => CO + H2O + T-C3H5 - qf[622] = sc[3] * sc[86]; - qr[622] = 0.0; - - // reaction 615: HO2 + I-C3H5CHO => CO + H2O2 + T-C3H5 - qf[623] = sc[7] * sc[86]; - qr[623] = 0.0; - - // reaction 616: CH3 + I-C3H5CHO => CH4 + CO + T-C3H5 - qf[624] = sc[14] * sc[86]; - qr[624] = 0.0; - - // reaction 617: I-C3H7 => C2H4 + CH3 - qf[625] = sc[78]; - qr[625] = 0.0; - - // reaction 618: I-C3H7 => C3H6 + H - qf[626] = sc[78]; - qr[626] = 0.0; - - // reaction 619: C3H6 + H => I-C3H7 - qf[627] = sc[0] * sc[38]; - qr[627] = 0.0; - - // reaction 620: C2H4 + CH3 => I-C3H7 - qf[628] = sc[14] * sc[28]; - qr[628] = 0.0; - - // reaction 621: I-C3H7 + O2 => C3H6 + HO2 - qf[629] = sc[1] * sc[78]; - qr[629] = 0.0; - - // reaction 622: CH3COCH3 + H => CH2CO + CH3 + H2 - qf[630] = sc[0] * sc[83]; - qr[630] = 0.0; - - // reaction 623: CH3COCH3 + O => CH2CO + CH3 + OH - qf[631] = sc[2] * sc[83]; - qr[631] = 0.0; - - // reaction 624: CH3COCH3 + OH => CH2CO + CH3 + H2O - qf[632] = sc[3] * sc[83]; - qr[632] = 0.0; - - // reaction 625: CH3COCH3 + HO2 => CH2CO + CH3 + H2O2 - qf[633] = sc[7] * sc[83]; - qr[633] = 0.0; - - // reaction 626: C5H4CH2 + H <=> A1 + H - qf[634] = sc[0] * sc[89]; - qr[634] = sc[0] * sc[60]; - - // reaction 627: C2H2 + N-C4H5 <=> C5H4CH2 + H - qf[635] = sc[19] * sc[58]; - qr[635] = sc[0] * sc[89]; - - // reaction 628: C2H2 + I-C4H5 <=> C5H4CH2 + H - qf[636] = sc[19] * sc[59]; - qr[636] = sc[0] * sc[89]; - - // reaction 629: C5H4CH2 <=> A1 - qf[637] = sc[89]; - qr[637] = sc[60]; - - // reaction 630: C5H4CH2 <=> A1- + H - qf[638] = sc[89]; - qr[638] = sc[0] * sc[90]; - - // reaction 631: C2H2 + N-C4H3 <=> A1- - qf[639] = sc[19] * sc[43]; - qr[639] = sc[90]; - - // reaction 632: C2H2 + N-C4H5 <=> A1 + H - qf[640] = sc[19] * sc[58]; - qr[640] = sc[0] * sc[60]; - - // reaction 633: C2H2 + I-C4H5 <=> A1 + H - qf[641] = sc[19] * sc[59]; - qr[641] = sc[0] * sc[60]; - - // reaction 634: A-C3H5 + C3H3 => C5H4CH2 + 2 H - qf[642] = sc[39] * sc[45]; - qr[642] = 0.0; - - // reaction 635: 2 C3H3 <=> C5H4CH2 - qf[643] = (sc[39] * sc[39]); - qr[643] = sc[89]; - - // reaction 636: 2 C3H3 <=> A1 - qf[644] = (sc[39] * sc[39]); - qr[644] = sc[60]; - - // reaction 637: 2 C3H3 <=> A1- + H - qf[645] = (sc[39] * sc[39]); - qr[645] = sc[0] * sc[90]; - - // reaction 638: A1- + C2H2 <=> A1C2H2 - qf[646] = sc[19] * sc[90]; - qr[646] = sc[91]; - - // reaction 639: A1- + C2H3 <=> A1C2H3 - qf[647] = sc[27] * sc[90]; - qr[647] = sc[92]; - - // reaction 640: A1 + C2H3 <=> A1C2H3 + H - qf[648] = sc[27] * sc[60]; - qr[648] = sc[0] * sc[92]; - - // reaction 641: A1- + C2H4 <=> A1 + C2H3 - qf[649] = sc[28] * sc[90]; - qr[649] = sc[27] * sc[60]; - - // reaction 642: A1C2H <=> A1C2H* + H - qf[650] = sc[93]; - qr[650] = sc[0] * sc[94]; - - // reaction 643: A1C2H + H <=> A1C2H* + H2 - qf[651] = sc[0] * sc[93]; - qr[651] = sc[4] * sc[94]; - - // reaction 644: A1C2H + OH <=> A1C2H* + H2O - qf[652] = sc[3] * sc[93]; - qr[652] = sc[5] * sc[94]; - - // reaction 645: A1C2H2 <=> A1C2H3* - qf[653] = sc[91]; - qr[653] = sc[95]; - - // reaction 646: A1C2H2 <=> A1C2H + H - qf[654] = sc[91]; - qr[654] = sc[0] * sc[93]; - - // reaction 647: A1C2H2 + H <=> A1C2H + H2 - qf[655] = sc[0] * sc[91]; - qr[655] = sc[4] * sc[93]; - - // reaction 648: A1C2H2 + OH <=> A1C2H + H2O - qf[656] = sc[3] * sc[91]; - qr[656] = sc[5] * sc[93]; - - // reaction 649: A1C2H3 <=> A1C2H3* + H - qf[657] = sc[92]; - qr[657] = sc[0] * sc[95]; - - // reaction 650: A1C2H3 + H <=> A1C2H3* + H2 - qf[658] = sc[0] * sc[92]; - qr[658] = sc[4] * sc[95]; - - // reaction 651: A1C2H3 + OH <=> A1C2H3* + H2O - qf[659] = sc[3] * sc[92]; - qr[659] = sc[5] * sc[95]; - - // reaction 652: A1C2H3 <=> A1C2H2 + H - qf[660] = sc[92]; - qr[660] = sc[0] * sc[91]; - - // reaction 653: A1C2H3 + H <=> A1C2H2 + H2 - qf[661] = sc[0] * sc[92]; - qr[661] = sc[4] * sc[91]; - - // reaction 654: A1C2H3 + OH <=> A1C2H2 + H2O - qf[662] = sc[3] * sc[92]; - qr[662] = sc[5] * sc[91]; - - // reaction 655: A1C2H* + C2H2 <=> A2- - qf[663] = sc[19] * sc[94]; - qr[663] = sc[96]; - - // reaction 656: A1C2H3* + C2H2 <=> A2 + H - qf[664] = sc[19] * sc[95]; - qr[664] = sc[0] * sc[97]; - - // reaction 657: A1C2H2 + C2H2 <=> A2 + H - qf[665] = sc[19] * sc[91]; - qr[665] = sc[0] * sc[97]; - - // reaction 658: A1C2H + C2H3 <=> A2 + H - qf[666] = sc[27] * sc[93]; - qr[666] = sc[0] * sc[97]; - - // reaction 659: A1C2H* + C2H4 <=> A2 + H - qf[667] = sc[28] * sc[94]; - qr[667] = sc[0] * sc[97]; - - // reaction 660: A1- + C4H4 <=> A2 + H - qf[668] = sc[47] * sc[90]; - qr[668] = sc[0] * sc[97]; - - // reaction 661: A2 <=> A2- + H - qf[669] = sc[97]; - qr[669] = sc[0] * sc[96]; - - // reaction 662: A2 + H <=> A2- + H2 - qf[670] = sc[0] * sc[97]; - qr[670] = sc[4] * sc[96]; - - // reaction 663: A2 + OH <=> A2- + H2O - qf[671] = sc[3] * sc[97]; - qr[671] = sc[5] * sc[96]; - - // reaction 664: A2 <=> A2* + H - qf[672] = sc[97]; - qr[672] = sc[0] * sc[98]; - - // reaction 665: A2 + H <=> A2* + H2 - qf[673] = sc[0] * sc[97]; - qr[673] = sc[4] * sc[98]; - - // reaction 666: A2 + OH <=> A2* + H2O - qf[674] = sc[3] * sc[97]; - qr[674] = sc[5] * sc[98]; - - // reaction 667: A2- + C2H2 <=> A2C2H2A - qf[675] = sc[19] * sc[96]; - qr[675] = sc[99]; - - // reaction 668: A2* + C2H2 <=> A2C2H2B - qf[676] = sc[19] * sc[98]; - qr[676] = sc[100]; - - // reaction 669: A2- + C2H3 <=> A2C2H2A + H - qf[677] = sc[27] * sc[96]; - qr[677] = sc[0] * sc[99]; - - // reaction 670: A2* + C2H3 <=> A2C2H2B + H - qf[678] = sc[27] * sc[98]; - qr[678] = sc[0] * sc[100]; - - // reaction 671: A2 + C2H3 <=> A2C2H2A + H2 - qf[679] = sc[27] * sc[97]; - qr[679] = sc[4] * sc[99]; - - // reaction 672: A2 + C2H3 <=> A2C2H2B + H2 - qf[680] = sc[27] * sc[97]; - qr[680] = sc[4] * sc[100]; - - // reaction 673: A2- + C2H4 <=> A2C2H2A + H2 - qf[681] = sc[28] * sc[96]; - qr[681] = sc[4] * sc[99]; - - // reaction 674: A2* + C2H4 <=> A2C2H2B + H2 - qf[682] = sc[28] * sc[98]; - qr[682] = sc[4] * sc[100]; - - // reaction 675: A2C2H2A <=> A2C2HA + H - qf[683] = sc[99]; - qr[683] = sc[0] * sc[101]; - - // reaction 676: A2C2H2A + H <=> A2C2HA + H2 - qf[684] = sc[0] * sc[99]; - qr[684] = sc[4] * sc[101]; - - // reaction 677: A2C2H2A + OH <=> A2C2HA + H2O - qf[685] = sc[3] * sc[99]; - qr[685] = sc[5] * sc[101]; - - // reaction 678: A2C2H2B <=> A2C2HB + H - qf[686] = sc[100]; - qr[686] = sc[0] * sc[102]; - - // reaction 679: A2C2H2B + H <=> A2C2HB + H2 - qf[687] = sc[0] * sc[100]; - qr[687] = sc[4] * sc[102]; - - // reaction 680: A2C2H2B + OH <=> A2C2HB + H2O - qf[688] = sc[3] * sc[100]; - qr[688] = sc[5] * sc[102]; - - // reaction 681: A2C2HA <=> A2C2HA* + H - qf[689] = sc[101]; - qr[689] = sc[0] * sc[103]; - - // reaction 682: A2C2HA + H <=> A2C2HA* + H2 - qf[690] = sc[0] * sc[101]; - qr[690] = sc[4] * sc[103]; - - // reaction 683: A2C2HA + OH <=> A2C2HA* + H2O - qf[691] = sc[3] * sc[101]; - qr[691] = sc[5] * sc[103]; - - // reaction 684: A2C2HB <=> A2C2HB* + H - qf[692] = sc[102]; - qr[692] = sc[0] * sc[104]; - - // reaction 685: A2C2HB + H <=> A2C2HB* + H2 - qf[693] = sc[0] * sc[102]; - qr[693] = sc[4] * sc[104]; - - // reaction 686: A2C2HB + OH <=> A2C2HB* + H2O - qf[694] = sc[3] * sc[102]; - qr[694] = sc[5] * sc[104]; - - // reaction 687: A2C2H2A <=> A2R5 + H - qf[695] = sc[99]; - qr[695] = sc[0] * sc[105]; - - // reaction 688: A2C2HA + H <=> A2R5 + H - qf[696] = sc[0] * sc[101]; - qr[696] = sc[0] * sc[105]; - - // reaction 689: A2R5 <=> A2R5- + H - qf[697] = sc[105]; - qr[697] = sc[0] * sc[106]; - - // reaction 690: A2R5 + H <=> A2R5- + H2 - qf[698] = sc[0] * sc[105]; - qr[698] = sc[4] * sc[106]; - - // reaction 691: A2R5 + OH <=> A2R5- + H2O - qf[699] = sc[3] * sc[105]; - qr[699] = sc[5] * sc[106]; - - // reaction 692: A2R5- + C2H2 <=> A2R5C2H2 - qf[700] = sc[19] * sc[106]; - qr[700] = sc[107]; - - // reaction 693: A2R5- + C2H3 <=> A2R5C2H2 + H - qf[701] = sc[27] * sc[106]; - qr[701] = sc[0] * sc[107]; - - // reaction 694: A2R5 + C2H3 <=> A2R5C2H2 + H2 - qf[702] = sc[27] * sc[105]; - qr[702] = sc[4] * sc[107]; - - // reaction 695: A2R5- + C2H4 <=> A2R5C2H2 + H2 - qf[703] = sc[28] * sc[106]; - qr[703] = sc[4] * sc[107]; - - // reaction 696: A2R5C2H <=> A2R5C2H* + H - qf[704] = sc[108]; - qr[704] = sc[0] * sc[109]; - - // reaction 697: A2R5C2H + H <=> A2R5C2H* + H2 - qf[705] = sc[0] * sc[108]; - qr[705] = sc[4] * sc[109]; - - // reaction 698: A2R5C2H + OH <=> A2R5C2H* + H2O - qf[706] = sc[3] * sc[108]; - qr[706] = sc[5] * sc[109]; - - // reaction 699: A2R5C2H2 <=> A2R5C2H + H - qf[707] = sc[107]; - qr[707] = sc[0] * sc[108]; - - // reaction 700: A2R5C2H2 + H <=> A2R5C2H + H2 - qf[708] = sc[0] * sc[107]; - qr[708] = sc[4] * sc[108]; - - // reaction 701: A2R5C2H2 + OH <=> A2R5C2H + H2O - qf[709] = sc[3] * sc[107]; - qr[709] = sc[5] * sc[108]; - - // reaction 702: A1 + A1- <=> H + P2 - qf[710] = sc[60] * sc[90]; - qr[710] = sc[0] * sc[110]; - - // reaction 703: 2 A1- <=> P2 - qf[711] = (sc[90] * sc[90]); - qr[711] = sc[110]; - - // reaction 704: P2 <=> H + P2- - qf[712] = sc[110]; - qr[712] = sc[0] * sc[111]; - - // reaction 705: H + P2 <=> H2 + P2- - qf[713] = sc[0] * sc[110]; - qr[713] = sc[4] * sc[111]; - - // reaction 706: OH + P2 <=> H2O + P2- - qf[714] = sc[3] * sc[110]; - qr[714] = sc[5] * sc[111]; - - // reaction 707: A2C2HA* + C2H2 <=> A3- - qf[715] = sc[19] * sc[103]; - qr[715] = sc[112]; - - // reaction 708: A2C2HB* + C2H2 <=> A3- - qf[716] = sc[19] * sc[104]; - qr[716] = sc[112]; - - // reaction 709: A2C2H2A + C2H2 <=> A3 + H - qf[717] = sc[19] * sc[99]; - qr[717] = sc[0] * sc[113]; - - // reaction 710: A2C2H2B + C2H2 <=> A3 + H - qf[718] = sc[19] * sc[100]; - qr[718] = sc[0] * sc[113]; - - // reaction 711: C2H2 + P2- <=> A3 + H - qf[719] = sc[19] * sc[111]; - qr[719] = sc[0] * sc[113]; - - // reaction 712: A2C2HA* + C2H3 <=> A3 - qf[720] = sc[27] * sc[103]; - qr[720] = sc[113]; - - // reaction 713: A2C2HB* + C2H3 <=> A3 - qf[721] = sc[27] * sc[104]; - qr[721] = sc[113]; - - // reaction 714: A2C2HA + C2H3 <=> A3 + H - qf[722] = sc[27] * sc[101]; - qr[722] = sc[0] * sc[113]; - - // reaction 715: A2C2HB + C2H3 <=> A3 + H - qf[723] = sc[27] * sc[102]; - qr[723] = sc[0] * sc[113]; - - // reaction 716: A2C2HA* + C2H4 <=> A3 + H - qf[724] = sc[28] * sc[103]; - qr[724] = sc[0] * sc[113]; - - // reaction 717: A2C2HB* + C2H4 <=> A3 + H - qf[725] = sc[28] * sc[104]; - qr[725] = sc[0] * sc[113]; - - // reaction 718: A2- + C4H4 <=> A3 + H - qf[726] = sc[47] * sc[96]; - qr[726] = sc[0] * sc[113]; - - // reaction 719: A2* + C4H4 <=> A3 + H - qf[727] = sc[47] * sc[98]; - qr[727] = sc[0] * sc[113]; - - // reaction 720: A1- + A1C2H <=> A3 + H - qf[728] = sc[90] * sc[93]; - qr[728] = sc[0] * sc[113]; - - // reaction 721: A1 + A1C2H* <=> A3 + H - qf[729] = sc[60] * sc[94]; - qr[729] = sc[0] * sc[113]; - - // reaction 722: A1- + A1C2H* <=> A3 - qf[730] = sc[90] * sc[94]; - qr[730] = sc[113]; - - // reaction 723: A3 <=> A3- + H - qf[731] = sc[113]; - qr[731] = sc[0] * sc[112]; - - // reaction 724: A3 + H <=> A3- + H2 - qf[732] = sc[0] * sc[113]; - qr[732] = sc[4] * sc[112]; - - // reaction 725: A3 + OH <=> A3- + H2O - qf[733] = sc[3] * sc[113]; - qr[733] = sc[5] * sc[112]; - - // reaction 726: A3 <=> A3* + H - qf[734] = sc[113]; - qr[734] = sc[0] * sc[114]; - - // reaction 727: A3 + H <=> A3* + H2 - qf[735] = sc[0] * sc[113]; - qr[735] = sc[4] * sc[114]; - - // reaction 728: A3 + OH <=> A3* + H2O - qf[736] = sc[3] * sc[113]; - qr[736] = sc[5] * sc[114]; - - // reaction 729: A3- <=> A2R5- + C2H2 - qf[737] = sc[112]; - qr[737] = sc[19] * sc[106]; - - // reaction 730: A2R5C2H* + C2H2 <=> A3R5- - qf[738] = sc[19] * sc[109]; - qr[738] = sc[115]; - - // reaction 731: A2R5C2H2 + C2H2 <=> A3R5 + H - qf[739] = sc[19] * sc[107]; - qr[739] = sc[0] * sc[116]; - - // reaction 732: A3* + C2H2 <=> A3R5 + H - qf[740] = sc[19] * sc[114]; - qr[740] = sc[0] * sc[116]; - - // reaction 733: A3* + C2H3 <=> A3R5 + H2 - qf[741] = sc[27] * sc[114]; - qr[741] = sc[4] * sc[116]; - - // reaction 734: A2R5- + C4H4 <=> A3R5 + H - qf[742] = sc[47] * sc[106]; - qr[742] = sc[0] * sc[116]; - - // reaction 735: A3R5 <=> A3R5- + H - qf[743] = sc[116]; - qr[743] = sc[0] * sc[115]; - - // reaction 736: A3R5 + H <=> A3R5- + H2 - qf[744] = sc[0] * sc[116]; - qr[744] = sc[4] * sc[115]; - - // reaction 737: A3R5 + OH <=> A3R5- + H2O - qf[745] = sc[3] * sc[116]; - qr[745] = sc[5] * sc[115]; - - // reaction 738: A3- + C2H2 <=> A4 + H - qf[746] = sc[19] * sc[112]; - qr[746] = sc[0] * sc[117]; - - // reaction 739: A4 <=> A4- + H - qf[747] = sc[117]; - qr[747] = sc[0] * sc[118]; - - // reaction 740: A4 + H <=> A4- + H2 - qf[748] = sc[0] * sc[117]; - qr[748] = sc[4] * sc[118]; - - // reaction 741: A4 + OH <=> A4- + H2O - qf[749] = sc[3] * sc[117]; - qr[749] = sc[5] * sc[118]; - - // reaction 742: A4- + C2H2 <=> A4R5 + H - qf[750] = sc[19] * sc[118]; - qr[750] = sc[0] * sc[119]; - - // reaction 743: A3R5- + C2H2 <=> A4R5 + H - qf[751] = sc[19] * sc[115]; - qr[751] = sc[0] * sc[119]; - - // reaction 744: A1- + A2 => FLTN + H + H2 - qf[752] = sc[90] * sc[97]; - qr[752] = 0.0; - - // reaction 745: A1 + A2- => FLTN + H + H2 - qf[753] = sc[60] * sc[96]; - qr[753] = 0.0; - - // reaction 746: A1- + A2- => FLTN + H2 - qf[754] = sc[90] * sc[96]; - qr[754] = 0.0; - - // reaction 747: C5H6 <=> C5H5 + H - qf[755] = sc[121]; - qr[755] = sc[0] * sc[122]; - - // reaction 748: C5H6 + H <=> C5H5 + H2 - qf[756] = sc[0] * sc[121]; - qr[756] = sc[4] * sc[122]; - - // reaction 749: C5H6 + H <=> A-C3H5 + C2H2 - qf[757] = sc[0] * sc[121]; - qr[757] = sc[19] * sc[45]; - - // reaction 750: C5H6 + H => C2H2 + S-C3H5 - qf[758] = sc[0] * sc[121]; - qr[758] = 0.0; - - // reaction 751: C5H6 + O <=> C5H5 + OH - qf[759] = sc[2] * sc[121]; - qr[759] = sc[3] * sc[122]; - - // reaction 752: C5H6 + OH <=> C5H5 + H2O - qf[760] = sc[3] * sc[121]; - qr[760] = sc[5] * sc[122]; - - // reaction 753: C5H6 + O2 <=> C5H5 + HO2 - qf[761] = sc[1] * sc[121]; - qr[761] = sc[7] * sc[122]; - - // reaction 754: C5H6 + HO2 <=> C5H5 + H2O2 - qf[762] = sc[7] * sc[121]; - qr[762] = sc[8] * sc[122]; - - // reaction 755: C5H6 + CH3 <=> C5H5 + CH4 - qf[763] = sc[14] * sc[121]; - qr[763] = sc[25] * sc[122]; - - // reaction 756: C2H3 + C5H6 <=> C2H4 + C5H5 - qf[764] = sc[27] * sc[121]; - qr[764] = sc[28] * sc[122]; - - // reaction 757: C5H6 + N-C4H5 <=> C4H6 + C5H5 - qf[765] = sc[58] * sc[121]; - qr[765] = sc[57] * sc[122]; - - // reaction 758: C5H6 + O <=> H + T-C5H5O - qf[766] = sc[2] * sc[121]; - qr[766] = sc[0] * sc[123]; - - // reaction 759: C5H6 + O => C2H2 + C2H4 + CO - qf[767] = sc[2] * sc[121]; - qr[767] = 0.0; - - // reaction 760: C5H6 + OH => C4H6 + HCO - qf[768] = sc[3] * sc[121]; - qr[768] = 0.0; - - // reaction 761: C5H6 + OH => C2H2 + C2H4 + HCO - qf[769] = sc[3] * sc[121]; - qr[769] = 0.0; - - // reaction 762: C2H2 + C3H3 <=> C5H5 - qf[770] = sc[19] * sc[39]; - qr[770] = sc[122]; - - // reaction 763: 2 C5H5 => A2 + 2 H - qf[771] = (sc[122] * sc[122]); - qr[771] = 0.0; - - // reaction 764: C5H5 + CH3 => C5H4CH2 + 2 H - qf[772] = sc[14] * sc[122]; - qr[772] = 0.0; - - // reaction 765: C5H5 + O <=> C5H4O + H - qf[773] = sc[2] * sc[122]; - qr[773] = sc[0] * sc[124]; - - // reaction 766: C5H5 + O2 <=> C5H4O + OH - qf[774] = sc[1] * sc[122]; - qr[774] = sc[3] * sc[124]; - - // reaction 767: C5H5 + HO2 <=> OH + S-C5H5O - qf[775] = sc[7] * sc[122]; - qr[775] = sc[3] * sc[125]; - - // reaction 768: C5H5 + OH => H + S-C5H5O - qf[776] = sc[3] * sc[122]; - qr[776] = 0.0; - - // reaction 769: S-C5H5O <=> C5H4O + H - qf[777] = sc[125]; - qr[777] = sc[0] * sc[124]; - - // reaction 770: T-C5H5O => CO + N-C4H5 - qf[778] = sc[123]; - qr[778] = 0.0; - - // reaction 771: H + S-C5H5O => C5H4O + H2 - qf[779] = sc[0] * sc[125]; - qr[779] = 0.0; - - // reaction 772: O + S-C5H5O => C5H4O + OH - qf[780] = sc[2] * sc[125]; - qr[780] = 0.0; - - // reaction 773: OH + S-C5H5O => C5H4O + H2O - qf[781] = sc[3] * sc[125]; - qr[781] = 0.0; - - // reaction 774: O2 + S-C5H5O => C5H4O + HO2 - qf[782] = sc[1] * sc[125]; - qr[782] = 0.0; - - // reaction 775: H + T-C5H5O => C5H4O + H2 - qf[783] = sc[0] * sc[123]; - qr[783] = 0.0; - - // reaction 776: O2 + T-C5H5O => C5H4O + HO2 - qf[784] = sc[1] * sc[123]; - qr[784] = 0.0; - - // reaction 777: C5H4O => 2 C2H2 + CO - qf[785] = sc[124]; - qr[785] = 0.0; - - // reaction 778: C5H4O + H <=> T-C5H5O - qf[786] = sc[0] * sc[124]; - qr[786] = sc[123]; - - // reaction 779: C5H4O + O <=> C4H4 + CO2 - qf[787] = sc[2] * sc[124]; - qr[787] = sc[6] * sc[47]; - - // reaction 780: C5H5 + C5H6 => C9H8 + CH3 - qf[788] = sc[121] * sc[122]; - qr[788] = 0.0; - - // reaction 781: A1- + C3H3 <=> C9H8 - qf[789] = sc[39] * sc[90]; - qr[789] = sc[126]; - - // reaction 782: C9H8 <=> C9H7 + H - qf[790] = sc[126]; - qr[790] = sc[0] * sc[127]; - - // reaction 783: C9H8 + H <=> C9H7 + H2 - qf[791] = sc[0] * sc[126]; - qr[791] = sc[4] * sc[127]; - - // reaction 784: A1CH2 + C2H2 <=> C9H8 + H - qf[792] = sc[19] * sc[128]; - qr[792] = sc[0] * sc[126]; - - // reaction 785: C9H8 + O <=> C9H7 + OH - qf[793] = sc[2] * sc[126]; - qr[793] = sc[3] * sc[127]; - - // reaction 786: C9H8 + OH <=> C9H7 + H2O - qf[794] = sc[3] * sc[126]; - qr[794] = sc[5] * sc[127]; - - // reaction 787: C9H8 + O2 <=> C9H7 + HO2 - qf[795] = sc[1] * sc[126]; - qr[795] = sc[7] * sc[127]; - - // reaction 788: C9H8 + HO2 <=> C9H7 + H2O2 - qf[796] = sc[7] * sc[126]; - qr[796] = sc[8] * sc[127]; - - // reaction 789: C9H8 + CH3 <=> C9H7 + CH4 - qf[797] = sc[14] * sc[126]; - qr[797] = sc[25] * sc[127]; - - // reaction 790: C9H8 + O => C9H6O + 2 H - qf[798] = sc[2] * sc[126]; - qr[798] = 0.0; - - // reaction 791: C9H8 + OH => C2H4 + HCO + O-C6H4 - qf[799] = sc[3] * sc[126]; - qr[799] = 0.0; - - // reaction 792: C5H5 + C9H7 => A3 + 2 H - qf[800] = sc[122] * sc[127]; - qr[800] = 0.0; - - // reaction 793: C9H7 + CH3 => A2 + 2 H - qf[801] = sc[14] * sc[127]; - qr[801] = 0.0; - - // reaction 794: C9H7 + O <=> C9H6O + H - qf[802] = sc[2] * sc[127]; - qr[802] = sc[0] * sc[129]; - - // reaction 795: C9H7 + O2 <=> C9H6O + OH - qf[803] = sc[1] * sc[127]; - qr[803] = sc[3] * sc[129]; - - // reaction 796: C9H7 + HO2 => C9H6O + H2O - qf[804] = sc[7] * sc[127]; - qr[804] = 0.0; - - // reaction 797: C9H7 + OH => C9H6O + 2 H - qf[805] = sc[3] * sc[127]; - qr[805] = 0.0; - - // reaction 798: C3H3 + C9H7 => A2R5 + 2 H - qf[806] = sc[39] * sc[127]; - qr[806] = 0.0; - - // reaction 799: C9H6O => C2H2 + CO + O-C6H4 - qf[807] = sc[129]; - qr[807] = 0.0; - - // reaction 800: C9H6O + H => A1C2H3* + CO - qf[808] = sc[0] * sc[129]; - qr[808] = 0.0; - - // reaction 801: A1CH3 + H <=> A1 + CH3 - qf[809] = sc[0] * sc[131]; - qr[809] = sc[14] * sc[60]; - - // reaction 802: A1CH3 <=> A1CH2 + H - qf[810] = sc[131]; - qr[810] = sc[0] * sc[128]; - - // reaction 803: A1CH3 <=> A1- + CH3 - qf[811] = sc[131]; - qr[811] = sc[14] * sc[90]; - - // reaction 804: A1CH2 + H <=> A1- + CH3 - qf[812] = sc[0] * sc[128]; - qr[812] = sc[14] * sc[90]; - - // reaction 805: A1CH2 <=> C2H2 + C5H5 - qf[813] = sc[128]; - qr[813] = sc[19] * sc[122]; - - // reaction 806: A1CH3 + O2 <=> A1CH2 + HO2 - qf[814] = sc[1] * sc[131]; - qr[814] = sc[7] * sc[128]; - - // reaction 807: A1CH3 + H <=> A1CH2 + H2 - qf[815] = sc[0] * sc[131]; - qr[815] = sc[4] * sc[128]; - - // reaction 808: A1CH3 + OH <=> A1CH2 + H2O - qf[816] = sc[3] * sc[131]; - qr[816] = sc[5] * sc[128]; - - // reaction 809: A1CH3 + OH <=> A1OH + CH3 - qf[817] = sc[3] * sc[131]; - qr[817] = sc[14] * sc[132]; - - // reaction 810: A1CH3 + OH <=> H + HOA1CH3 - qf[818] = sc[3] * sc[131]; - qr[818] = sc[0] * sc[133]; - - // reaction 811: A1CH3 + O <=> A1CH2 + OH - qf[819] = sc[2] * sc[131]; - qr[819] = sc[3] * sc[128]; - - // reaction 812: A1CH3 + O <=> HOA1CH3 - qf[820] = sc[2] * sc[131]; - qr[820] = sc[133]; - - // reaction 813: A1CH3 + O <=> H + OA1CH3 - qf[821] = sc[2] * sc[131]; - qr[821] = sc[0] * sc[134]; - - // reaction 814: A1CH3 + CH3 <=> A1CH2 + CH4 - qf[822] = sc[14] * sc[131]; - qr[822] = sc[25] * sc[128]; - - // reaction 815: A1CH3 + HO2 <=> A1CH2 + H2O2 - qf[823] = sc[7] * sc[131]; - qr[823] = sc[8] * sc[128]; - - // reaction 816: A1- + A1CH3 <=> A1 + A1CH2 - qf[824] = sc[90] * sc[131]; - qr[824] = sc[60] * sc[128]; - - // reaction 817: A1CH2 + O <=> A1CH2O - qf[825] = sc[2] * sc[128]; - qr[825] = sc[135]; - - // reaction 818: A1CH2 + OH <=> A1CH2OH - qf[826] = sc[3] * sc[128]; - qr[826] = sc[136]; - - // reaction 819: A1CH2 + HO2 <=> A1CH2O + OH - qf[827] = sc[7] * sc[128]; - qr[827] = sc[3] * sc[135]; - - // reaction 820: A1CH2 + C3H3 => A2 + 2 H - qf[828] = sc[39] * sc[128]; - qr[828] = 0.0; - - // reaction 821: A1CH2 + O2 <=> A1CHO + OH - qf[829] = sc[1] * sc[128]; - qr[829] = sc[3] * sc[137]; - - // reaction 822: A1CH2 + O2 <=> A1O + CH2O - qf[830] = sc[1] * sc[128]; - qr[830] = sc[15] * sc[138]; - - // reaction 824: A1CH2OH + H <=> A1CH2O + H2 - qf[831] = sc[0] * sc[136]; - qr[831] = sc[4] * sc[135]; - - // reaction 825: A1CH2OH + O <=> A1CH2O + OH - qf[832] = sc[2] * sc[136]; - qr[832] = sc[3] * sc[135]; - - // reaction 826: A1CH2OH + OH <=> A1CH2O + H2O - qf[833] = sc[3] * sc[136]; - qr[833] = sc[5] * sc[135]; - - // reaction 827: A1CH2OH + CH3 <=> A1CH2O + CH4 - qf[834] = sc[14] * sc[136]; - qr[834] = sc[25] * sc[135]; - - // reaction 828: A1- + CH2O <=> A1 + HCO - qf[835] = sc[15] * sc[90]; - qr[835] = sc[10] * sc[60]; - - // reaction 829: A1CH2O <=> A1CHO + H - qf[836] = sc[135]; - qr[836] = sc[0] * sc[137]; - - // reaction 830: A1CH2O <=> A1- + CH2O - qf[837] = sc[135]; - qr[837] = sc[15] * sc[90]; - - // reaction 831: A1CH2O <=> A1 + HCO - qf[838] = sc[135]; - qr[838] = sc[10] * sc[60]; - - // reaction 832: A1CH2O + H <=> A1CHO + H2 - qf[839] = sc[0] * sc[135]; - qr[839] = sc[4] * sc[137]; - - // reaction 833: A1CH2O + O <=> A1CHO + OH - qf[840] = sc[2] * sc[135]; - qr[840] = sc[3] * sc[137]; - - // reaction 834: A1CH2O + OH <=> A1CHO + H2O - qf[841] = sc[3] * sc[135]; - qr[841] = sc[5] * sc[137]; - - // reaction 835: A1CH2O + O2 <=> A1CHO + HO2 - qf[842] = sc[1] * sc[135]; - qr[842] = sc[7] * sc[137]; - - // reaction 836: A1CHO => A1- + CO + H - qf[843] = sc[137]; - qr[843] = 0.0; - - // reaction 837: A1CHO + H => A1- + CO + H2 - qf[844] = sc[0] * sc[137]; - qr[844] = 0.0; - - // reaction 838: A1CHO + O => A1- + CO + OH - qf[845] = sc[2] * sc[137]; - qr[845] = 0.0; - - // reaction 839: A1CHO + OH => A1- + CO + H2O - qf[846] = sc[3] * sc[137]; - qr[846] = 0.0; - - // reaction 840: A1CHO + O2 => A1- + CO + HO2 - qf[847] = sc[1] * sc[137]; - qr[847] = 0.0; - - // reaction 841: A1CHO + HO2 => A1- + CO + H2O2 - qf[848] = sc[7] * sc[137]; - qr[848] = 0.0; - - // reaction 842: A1CHO + CH3 => A1- + CH4 + CO - qf[849] = sc[14] * sc[137]; - qr[849] = 0.0; - - // reaction 843: HOA1CH3 <=> H + OA1CH3 - qf[850] = sc[133]; - qr[850] = sc[0] * sc[134]; - - // reaction 844: H + HOA1CH3 <=> H2 + OA1CH3 - qf[851] = sc[0] * sc[133]; - qr[851] = sc[4] * sc[134]; - - // reaction 845: HOA1CH3 + O <=> OA1CH3 + OH - qf[852] = sc[2] * sc[133]; - qr[852] = sc[3] * sc[134]; - - // reaction 846: HOA1CH3 + OH <=> H2O + OA1CH3 - qf[853] = sc[3] * sc[133]; - qr[853] = sc[5] * sc[134]; - - // reaction 847: OA1CH3 => C5H4CH2 + CO + H - qf[854] = sc[134]; - qr[854] = 0.0; - - // reaction 848: A1CH3 <=> A1CH3* + H - qf[855] = sc[131]; - qr[855] = sc[0] * sc[139]; - - // reaction 849: A1CH3 + H <=> A1CH3* + H2 - qf[856] = sc[0] * sc[131]; - qr[856] = sc[4] * sc[139]; - - // reaction 850: A1CH3 + O <=> A1CH3* + OH - qf[857] = sc[2] * sc[131]; - qr[857] = sc[3] * sc[139]; - - // reaction 851: A1CH3 + OH <=> A1CH3* + H2O - qf[858] = sc[3] * sc[131]; - qr[858] = sc[5] * sc[139]; - - // reaction 852: A1CH3 + CH3 <=> A1CH3* + CH4 - qf[859] = sc[14] * sc[131]; - qr[859] = sc[25] * sc[139]; - - // reaction 853: A1CH3* + O <=> OA1CH3 - qf[860] = sc[2] * sc[139]; - qr[860] = sc[134]; - - // reaction 854: A1CH3* + OH <=> H + OA1CH3 - qf[861] = sc[3] * sc[139]; - qr[861] = sc[0] * sc[134]; - - // reaction 855: A1CH3* + HO2 <=> OA1CH3 + OH - qf[862] = sc[7] * sc[139]; - qr[862] = sc[3] * sc[134]; - - // reaction 856: A1CH3* + O2 <=> O + OA1CH3 - qf[863] = sc[1] * sc[139]; - qr[863] = sc[2] * sc[134]; - - // reaction 857: A1CH3* + O2 => C5H4CH2 + CO2 + H - qf[864] = sc[1] * sc[139]; - qr[864] = 0.0; - - // reaction 858: A1CH3* + O2 => C2H3 + 2 CO + P-C3H4 - qf[865] = sc[1] * sc[139]; - qr[865] = 0.0; - - // reaction 859: A1C2H4 + H <=> A1C2H5 - qf[866] = sc[0] * sc[140]; - qr[866] = sc[141]; - - // reaction 860: A1CH2 + CH3 <=> A1C2H5 - qf[867] = sc[14] * sc[128]; - qr[867] = sc[141]; - - // reaction 861: A1- + C2H5 <=> A1C2H5 - qf[868] = sc[29] * sc[90]; - qr[868] = sc[141]; - - // reaction 862: A1C2H5 + H <=> A1 + C2H5 - qf[869] = sc[0] * sc[141]; - qr[869] = sc[29] * sc[60]; - - // reaction 863: A1C2H5 + OH <=> A1OH + C2H5 - qf[870] = sc[3] * sc[141]; - qr[870] = sc[29] * sc[132]; - - // reaction 864: A1C2H5 + H <=> A1C2H4 + H2 - qf[871] = sc[0] * sc[141]; - qr[871] = sc[4] * sc[140]; - - // reaction 865: A1C2H5 + O <=> A1C2H4 + OH - qf[872] = sc[2] * sc[141]; - qr[872] = sc[3] * sc[140]; - - // reaction 866: A1C2H5 + OH <=> A1C2H4 + H2O - qf[873] = sc[3] * sc[141]; - qr[873] = sc[5] * sc[140]; - - // reaction 867: A1C2H5 + HO2 <=> A1C2H4 + H2O2 - qf[874] = sc[7] * sc[141]; - qr[874] = sc[8] * sc[140]; - - // reaction 868: A1C2H5 + CH3 <=> A1C2H4 + CH4 - qf[875] = sc[14] * sc[141]; - qr[875] = sc[25] * sc[140]; - - // reaction 869: A1C2H4 <=> A1- + C2H4 - qf[876] = sc[140]; - qr[876] = sc[28] * sc[90]; - - // reaction 870: A1C2H4 <=> A1C2H3 + H - qf[877] = sc[140]; - qr[877] = sc[0] * sc[92]; - - // reaction 871: A1C2H4 + H <=> A1C2H3 + H2 - qf[878] = sc[0] * sc[140]; - qr[878] = sc[4] * sc[92]; - - // reaction 872: A1C2H4 + OH <=> A1C2H3 + H2O - qf[879] = sc[3] * sc[140]; - qr[879] = sc[5] * sc[92]; - - // reaction 873: A1C2H4 + CH3 <=> A1C2H3 + CH4 - qf[880] = sc[14] * sc[140]; - qr[880] = sc[25] * sc[92]; - - // reaction 874: A1C2H4 + O2 <=> A1C2H3 + HO2 - qf[881] = sc[1] * sc[140]; - qr[881] = sc[7] * sc[92]; - - // reaction 875: A1C2H4 + O <=> A1CH2 + CH2O - qf[882] = sc[2] * sc[140]; - qr[882] = sc[15] * sc[128]; - - // reaction 876: A1C2H4 + O <=> A1CHO + CH3 - qf[883] = sc[2] * sc[140]; - qr[883] = sc[14] * sc[137]; - - // reaction 877: A1C2H4 + HO2 => A1CH2 + CH2O + OH - qf[884] = sc[7] * sc[140]; - qr[884] = 0.0; - - // reaction 878: A1C2H4 + O2 => C8H9O2 - qf[885] = sc[1] * sc[140]; - qr[885] = 0.0; - - // reaction 879: A1C2H4 + O2 => A1CH2 + HCO + OH - qf[886] = sc[1] * sc[140]; - qr[886] = 0.0; - - // reaction 880: C8H9O2 => A1C2H4 + O2 - qf[887] = sc[142]; - qr[887] = 0.0; - - // reaction 881: C8H9O2 => A1C2H3 + HO2 - qf[888] = sc[142]; - qr[888] = 0.0; - - // reaction 882: C8H9O2 => A1CH2 + HCO + OH - qf[889] = sc[142]; - qr[889] = 0.0; - - // reaction 883: C8H9O2 => C8H8OOH - qf[890] = sc[142]; - qr[890] = 0.0; - - // reaction 884: C8H8OOH + O2 => OC8H7OOH + OH - qf[891] = sc[1] * sc[143]; - qr[891] = 0.0; - - // reaction 885: OC8H7OOH => A1- + CH2O + CO + OH - qf[892] = sc[144]; - qr[892] = 0.0; - - // reaction 886: A1C2H3 => A1 + H2C2 - qf[893] = sc[92]; - qr[893] = 0.0; - - // reaction 887: A1C2H3 + O <=> A1CH2 + HCO - qf[894] = sc[2] * sc[92]; - qr[894] = sc[10] * sc[128]; - - // reaction 888: A1C2H3 + CH3 <=> A1C2H2 + CH4 - qf[895] = sc[14] * sc[92]; - qr[895] = sc[25] * sc[91]; - - // reaction 889: A1C2H3 + OH <=> A1CHO + CH3 - qf[896] = sc[3] * sc[92]; - qr[896] = sc[14] * sc[137]; - - // reaction 890: A1C2H3 + OH <=> A1CH2 + CH2O - qf[897] = sc[3] * sc[92]; - qr[897] = sc[15] * sc[128]; - - // reaction 891: A1C2H3 + OH <=> A1OH + C2H3 - qf[898] = sc[3] * sc[92]; - qr[898] = sc[27] * sc[132]; - - // reaction 892: A1C2H3 + O <=> A1C2H3* + OH - qf[899] = sc[2] * sc[92]; - qr[899] = sc[3] * sc[95]; - - // reaction 893: A1C2H2 + O <=> A1CH2 + CO - qf[900] = sc[2] * sc[91]; - qr[900] = sc[9] * sc[128]; - - // reaction 894: A1C2H2 + O2 <=> A1C2H + HO2 - qf[901] = sc[1] * sc[91]; - qr[901] = sc[7] * sc[93]; - - // reaction 895: A1C2H2 + O2 => A1CH2 + CO + O - qf[902] = sc[1] * sc[91]; - qr[902] = 0.0; - - // reaction 896: A1C2H2 + O2 <=> A1CHO + HCO - qf[903] = sc[1] * sc[91]; - qr[903] = sc[10] * sc[137]; - - // reaction 897: A1C2H + OH <=> A1 + HCCO - qf[904] = sc[3] * sc[93]; - qr[904] = sc[16] * sc[60]; - - // reaction 898: A1CH3CH3 <=> A1CH3CH2 + H - qf[905] = sc[145]; - qr[905] = sc[0] * sc[146]; - - // reaction 899: A1CH3CH3 <=> A1CH3* + CH3 - qf[906] = sc[145]; - qr[906] = sc[14] * sc[139]; - - // reaction 900: A1CH3CH3 + H <=> A1CH3CH2 + H2 - qf[907] = sc[0] * sc[145]; - qr[907] = sc[4] * sc[146]; - - // reaction 901: A1CH3CH3 + O <=> A1CH3CH2 + OH - qf[908] = sc[2] * sc[145]; - qr[908] = sc[3] * sc[146]; - - // reaction 902: A1CH3CH3 + OH <=> A1CH3CH2 + H2O - qf[909] = sc[3] * sc[145]; - qr[909] = sc[5] * sc[146]; - - // reaction 903: A1CH3CH3 + O2 <=> A1CH3CH2 + HO2 - qf[910] = sc[1] * sc[145]; - qr[910] = sc[7] * sc[146]; - - // reaction 904: A1CH3CH3 + HO2 <=> A1CH3CH2 + H2O2 - qf[911] = sc[7] * sc[145]; - qr[911] = sc[8] * sc[146]; - - // reaction 905: A1CH3CH3 + CH3 <=> A1CH3CH2 + CH4 - qf[912] = sc[14] * sc[145]; - qr[912] = sc[25] * sc[146]; - - // reaction 906: A1CH3CH3 + H <=> A1CH3 + CH3 - qf[913] = sc[0] * sc[145]; - qr[913] = sc[14] * sc[131]; - - // reaction 907: A1CH3CH3 + OH <=> CH3 + HOA1CH3 - qf[914] = sc[3] * sc[145]; - qr[914] = sc[14] * sc[133]; - - // reaction 908: A1CH3CH3 + O => A1CH3 + CO + 2 H - qf[915] = sc[2] * sc[145]; - qr[915] = 0.0; - - // reaction 909: A1CH3CH2 => A1 + C2H2 + H - qf[916] = sc[146]; - qr[916] = 0.0; - - // reaction 910: A1CH3CH2 + H <=> A1CH3* + CH3 - qf[917] = sc[0] * sc[146]; - qr[917] = sc[14] * sc[139]; - - // reaction 911: A1CH3CH2 + O <=> A1CH3CHO + H - qf[918] = sc[2] * sc[146]; - qr[918] = sc[0] * sc[147]; - - // reaction 912: A1CH3CH2 + O <=> A1CH3* + CH2O - qf[919] = sc[2] * sc[146]; - qr[919] = sc[15] * sc[139]; - - // reaction 913: A1CH3CH2 + O <=> A1CH3 + HCO - qf[920] = sc[2] * sc[146]; - qr[920] = sc[10] * sc[131]; - - // reaction 914: A1CH3CH2 + OH => A1CH3CHO + H2 - qf[921] = sc[3] * sc[146]; - qr[921] = 0.0; - - // reaction 915: A1CH3CH2 + O2 <=> A1CH3CHO + OH - qf[922] = sc[1] * sc[146]; - qr[922] = sc[3] * sc[147]; - - // reaction 916: A1CH3CH2 + O2 <=> CH2O + OA1CH3 - qf[923] = sc[1] * sc[146]; - qr[923] = sc[15] * sc[134]; - - // reaction 917: A1CH3CH2 + HO2 => A1CH3CHO + H + OH - qf[924] = sc[7] * sc[146]; - qr[924] = 0.0; - - // reaction 918: A1CH3CH2 + HO2 => A1CH3* + CH2O + OH - qf[925] = sc[7] * sc[146]; - qr[925] = 0.0; - - // reaction 919: A1CH3CH2 + HO2 => A1CH3 + HCO + OH - qf[926] = sc[7] * sc[146]; - qr[926] = 0.0; - - // reaction 920: A1CH3CH2 + C3H3 => A2CH3 + 2 H - qf[927] = sc[39] * sc[146]; - qr[927] = 0.0; - - // reaction 921: A1CH3CHO <=> A1CHOCH2 + H - qf[928] = sc[147]; - qr[928] = sc[0] * sc[149]; - - // reaction 922: A1CH3CHO => A1- + CH3 + CO - qf[929] = sc[147]; - qr[929] = 0.0; - - // reaction 923: A1CH3CHO => A1CH3* + CO + H - qf[930] = sc[147]; - qr[930] = 0.0; - - // reaction 924: A1CH3CHO + H <=> A1CHOCH2 + H2 - qf[931] = sc[0] * sc[147]; - qr[931] = sc[4] * sc[149]; - - // reaction 925: A1CH3CHO + O <=> A1CHOCH2 + OH - qf[932] = sc[2] * sc[147]; - qr[932] = sc[3] * sc[149]; - - // reaction 926: A1CH3CHO + OH <=> A1CHOCH2 + H2O - qf[933] = sc[3] * sc[147]; - qr[933] = sc[5] * sc[149]; - - // reaction 927: A1CH3CHO + O2 <=> A1CHOCH2 + HO2 - qf[934] = sc[1] * sc[147]; - qr[934] = sc[7] * sc[149]; - - // reaction 928: A1CH3CHO + HO2 <=> A1CHOCH2 + H2O2 - qf[935] = sc[7] * sc[147]; - qr[935] = sc[8] * sc[149]; - - // reaction 929: A1CH3CHO + CH3 <=> A1CHOCH2 + CH4 - qf[936] = sc[14] * sc[147]; - qr[936] = sc[25] * sc[149]; - - // reaction 930: A1CH3CHO + H => A1CH3* + CO + H2 - qf[937] = sc[0] * sc[147]; - qr[937] = 0.0; - - // reaction 931: A1CH3CHO + O => A1CH3* + CO + OH - qf[938] = sc[2] * sc[147]; - qr[938] = 0.0; - - // reaction 932: A1CH3CHO + OH => A1CH3* + CO + H2O - qf[939] = sc[3] * sc[147]; - qr[939] = 0.0; - - // reaction 933: A1CH3CHO + O2 => A1CH3* + CO + HO2 - qf[940] = sc[1] * sc[147]; - qr[940] = 0.0; - - // reaction 934: A1CH3CHO + HO2 => A1CH3* + CO + H2O2 - qf[941] = sc[7] * sc[147]; - qr[941] = 0.0; - - // reaction 935: A1CH3CHO + CH3 => A1CH3* + CH4 + CO - qf[942] = sc[14] * sc[147]; - qr[942] = 0.0; - - // reaction 936: A1CH3CHO + H <=> A1CH3 + HCO - qf[943] = sc[0] * sc[147]; - qr[943] = sc[10] * sc[131]; - - // reaction 937: A1CH3CHO + H <=> A1CHO + CH3 - qf[944] = sc[0] * sc[147]; - qr[944] = sc[14] * sc[137]; - - // reaction 938: A1CH3CHO + OH <=> HCO + HOA1CH3 - qf[945] = sc[3] * sc[147]; - qr[945] = sc[10] * sc[133]; - - // reaction 939: A1CH3CHO + OH => A1O + CH3 + CO + H - qf[946] = sc[3] * sc[147]; - qr[946] = 0.0; - - // reaction 940: A1CHOCH2 + O <=> A1CHOCHO + H - qf[947] = sc[2] * sc[149]; - qr[947] = sc[0] * sc[150]; - - // reaction 941: A1CHOCH2 + O => A1- + CH2O + CO - qf[948] = sc[2] * sc[149]; - qr[948] = 0.0; - - // reaction 942: A1CHOCH2 + O <=> A1CHO + HCO - qf[949] = sc[2] * sc[149]; - qr[949] = sc[10] * sc[137]; - - // reaction 943: A1CHOCH2 + OH => A1CHOCHO + H2 - qf[950] = sc[3] * sc[149]; - qr[950] = 0.0; - - // reaction 944: A1CHOCH2 + O2 <=> A1CHOCHO + OH - qf[951] = sc[1] * sc[149]; - qr[951] = sc[3] * sc[150]; - - // reaction 945: A1CHOCH2 + HO2 => A1CHOCHO + H + OH - qf[952] = sc[7] * sc[149]; - qr[952] = 0.0; - - // reaction 946: A1CHOCHO => A1- + 2 CO + H - qf[953] = sc[150]; - qr[953] = 0.0; - - // reaction 953: A1CHOCHO + H <=> A1CHO + HCO - qf[954] = sc[0] * sc[150]; - qr[954] = sc[10] * sc[137]; - - // reaction 954: A1CHOCHO + OH => A1O + CO + H + HCO - qf[955] = sc[3] * sc[150]; - qr[955] = 0.0; - - // reaction 955: A2CH3 + H <=> A2 + CH3 - qf[956] = sc[0] * sc[148]; - qr[956] = sc[14] * sc[97]; - - // reaction 956: A2CH3 + OH <=> A2OH + CH3 - qf[957] = sc[3] * sc[148]; - qr[957] = sc[14] * sc[151]; - - // reaction 957: A2CH3 <=> A2CH2 + H - qf[958] = sc[148]; - qr[958] = sc[0] * sc[152]; - - // reaction 958: A2CH3 <=> A2- + CH3 - qf[959] = sc[148]; - qr[959] = sc[14] * sc[96]; - - // reaction 959: A2CH2 + H <=> A2- + CH3 - qf[960] = sc[0] * sc[152]; - qr[960] = sc[14] * sc[96]; - - // reaction 960: A2CH2 <=> C2H2 + C9H7 - qf[961] = sc[152]; - qr[961] = sc[19] * sc[127]; - - // reaction 961: A2CH3 + H <=> A2CH2 + H2 - qf[962] = sc[0] * sc[148]; - qr[962] = sc[4] * sc[152]; - - // reaction 962: A2CH3 + O <=> A2CH2 + OH - qf[963] = sc[2] * sc[148]; - qr[963] = sc[3] * sc[152]; - - // reaction 963: A2CH3 + OH <=> A2CH2 + H2O - qf[964] = sc[3] * sc[148]; - qr[964] = sc[5] * sc[152]; - - // reaction 964: A2CH3 + O2 <=> A2CH2 + HO2 - qf[965] = sc[1] * sc[148]; - qr[965] = sc[7] * sc[152]; - - // reaction 965: A2CH3 + CH3 <=> A2CH2 + CH4 - qf[966] = sc[14] * sc[148]; - qr[966] = sc[25] * sc[152]; - - // reaction 966: A2CH3 + HO2 <=> A2CH2 + H2O2 - qf[967] = sc[7] * sc[148]; - qr[967] = sc[8] * sc[152]; - - // reaction 967: A2CH3 + O => A2 + CO + 2 H - qf[968] = sc[2] * sc[148]; - qr[968] = 0.0; - - // reaction 968: A2CH3 + O => C9H7 + CH3 + CO - qf[969] = sc[2] * sc[148]; - qr[969] = 0.0; - - // reaction 969: A2CH2 + O <=> A2CH2O - qf[970] = sc[2] * sc[152]; - qr[970] = sc[153]; - - // reaction 970: A2CH2 + OH => A2CH2O + H - qf[971] = sc[3] * sc[152]; - qr[971] = 0.0; - - // reaction 971: A2CH2 + HO2 <=> A2CH2O + OH - qf[972] = sc[7] * sc[152]; - qr[972] = sc[3] * sc[153]; - - // reaction 972: A2CH2 + C3H3 => A3 + 2 H - qf[973] = sc[39] * sc[152]; - qr[973] = 0.0; - - // reaction 973: A2CH2 + O2 <=> A2CHO + OH - qf[974] = sc[1] * sc[152]; - qr[974] = sc[3] * sc[154]; - - // reaction 974: A2CH2 + O2 <=> A2O + CH2O - qf[975] = sc[1] * sc[152]; - qr[975] = sc[15] * sc[155]; - - // reaction 975: A2CH2O <=> A2CHO + H - qf[976] = sc[153]; - qr[976] = sc[0] * sc[154]; - - // reaction 976: A2CH2O <=> A2- + CH2O - qf[977] = sc[153]; - qr[977] = sc[15] * sc[96]; - - // reaction 977: A2CH2O + H <=> A2CHO + H2 - qf[978] = sc[0] * sc[153]; - qr[978] = sc[4] * sc[154]; - - // reaction 978: A2CH2O + O <=> A2CHO + OH - qf[979] = sc[2] * sc[153]; - qr[979] = sc[3] * sc[154]; - - // reaction 979: A2CH2O + OH <=> A2CHO + H2O - qf[980] = sc[3] * sc[153]; - qr[980] = sc[5] * sc[154]; - - // reaction 980: A2CH2O + O2 <=> A2CHO + HO2 - qf[981] = sc[1] * sc[153]; - qr[981] = sc[7] * sc[154]; - - // reaction 981: A2CHO => A2- + CO + H - qf[982] = sc[154]; - qr[982] = 0.0; - - // reaction 982: A2CHO + H => A2- + CO + H2 - qf[983] = sc[0] * sc[154]; - qr[983] = 0.0; - - // reaction 983: A2CHO + O => A2- + CO + OH - qf[984] = sc[2] * sc[154]; - qr[984] = 0.0; - - // reaction 984: A2CHO + OH => A2- + CO + H2O - qf[985] = sc[3] * sc[154]; - qr[985] = 0.0; - - // reaction 985: A2CHO + O2 => A2- + CO + HO2 - qf[986] = sc[1] * sc[154]; - qr[986] = 0.0; - - // reaction 986: A2CHO + HO2 => A2- + CO + H2O2 - qf[987] = sc[7] * sc[154]; - qr[987] = 0.0; - - // reaction 987: A2CHO + CH3 => A2- + CH4 + CO - qf[988] = sc[14] * sc[154]; - qr[988] = 0.0; - - // reaction 988: A1 <=> A1- + H - qf[989] = sc[60]; - qr[989] = sc[0] * sc[90]; - - // reaction 990: C2H2 + C4H2 <=> O-C6H4 - qf[990] = sc[19] * sc[50]; - qr[990] = sc[130]; - - // reaction 991: A1 + H <=> A1- + H2 - qf[991] = sc[0] * sc[60]; - qr[991] = sc[4] * sc[90]; - - // reaction 992: A1 + OH <=> A1- + H2O - qf[992] = sc[3] * sc[60]; - qr[992] = sc[5] * sc[90]; - - // reaction 993: A1 + OH <=> A1OH + H - qf[993] = sc[3] * sc[60]; - qr[993] = sc[0] * sc[132]; - - // reaction 994: A1 + O2 <=> A1- + HO2 - qf[994] = sc[1] * sc[60]; - qr[994] = sc[7] * sc[90]; - - // reaction 995: A1 + O <=> A1O + H - qf[995] = sc[2] * sc[60]; - qr[995] = sc[0] * sc[138]; - - // reaction 996: A1 + O <=> A1O + H - qf[996] = sc[2] * sc[60]; - qr[996] = sc[0] * sc[138]; - - // reaction 997: A1 + O <=> A1OH - qf[997] = sc[2] * sc[60]; - qr[997] = sc[132]; - - // reaction 998: A1 + O <=> C5H6 + CO - qf[998] = sc[2] * sc[60]; - qr[998] = sc[9] * sc[121]; - - // reaction 999: A1 + O <=> A1- + OH - qf[999] = sc[2] * sc[60]; - qr[999] = sc[3] * sc[90]; - - // reaction 1000: A1- + O2 <=> A1O + O - qf[1000] = sc[1] * sc[90]; - qr[1000] = sc[2] * sc[138]; - - // reaction 1001: A1- + O2 <=> H + OC6H4O - qf[1001] = sc[1] * sc[90]; - qr[1001] = sc[0] * sc[156]; - - // reaction 1002: A1- + O <=> A1O - qf[1002] = sc[2] * sc[90]; - qr[1002] = sc[138]; - - // reaction 1003: A1- + OH <=> A1O + H - qf[1003] = sc[3] * sc[90]; - qr[1003] = sc[0] * sc[138]; - - // reaction 1004: A1- + HO2 <=> A1O + OH - qf[1004] = sc[7] * sc[90]; - qr[1004] = sc[3] * sc[138]; - - // reaction 1005: A1- + CH4 <=> A1 + CH3 - qf[1005] = sc[25] * sc[90]; - qr[1005] = sc[14] * sc[60]; - - // reaction 1006: A1OH <=> C5H6 + CO - qf[1006] = sc[132]; - qr[1006] = sc[9] * sc[121]; - - // reaction 1007: A1OH <=> A1O + H - qf[1007] = sc[132]; - qr[1007] = sc[0] * sc[138]; - - // reaction 1008: A1OH + H <=> A1O + H2 - qf[1008] = sc[0] * sc[132]; - qr[1008] = sc[4] * sc[138]; - - // reaction 1009: A1OH + OH <=> A1O + H2O - qf[1009] = sc[3] * sc[132]; - qr[1009] = sc[5] * sc[138]; - - // reaction 1010: A1OH + CH3 <=> A1O + CH4 - qf[1010] = sc[14] * sc[132]; - qr[1010] = sc[25] * sc[138]; - - // reaction 1011: A1OH + O2 <=> A1O + HO2 - qf[1011] = sc[1] * sc[132]; - qr[1011] = sc[7] * sc[138]; - - // reaction 1012: A1O <=> C5H5 + CO - qf[1012] = sc[138]; - qr[1012] = sc[9] * sc[122]; - - // reaction 1013: A1O + O <=> H + OC6H4O - qf[1013] = sc[2] * sc[138]; - qr[1013] = sc[0] * sc[156]; - - // reaction 1014: A1O + O2 <=> OC6H4O + OH - qf[1014] = sc[1] * sc[138]; - qr[1014] = sc[3] * sc[156]; - - // reaction 1015: OC6H4O <=> C5H4O + CO - qf[1015] = sc[156]; - qr[1015] = sc[9] * sc[124]; - - // reaction 1016: H + OC6H4O <=> CO + T-C5H5O - qf[1016] = sc[0] * sc[156]; - qr[1016] = sc[9] * sc[123]; - - // reaction 1017: O + OC6H4O => C2H2 + CH2CO + 2 CO - qf[1017] = sc[2] * sc[156]; - qr[1017] = 0.0; - - // reaction 1018: A2 + O <=> A2O + H - qf[1018] = sc[2] * sc[97]; - qr[1018] = sc[0] * sc[155]; - - // reaction 1019: A2 + O <=> A2OH - qf[1019] = sc[2] * sc[97]; - qr[1019] = sc[151]; - - // reaction 1020: A2 + OH <=> A2OH + H - qf[1020] = sc[3] * sc[97]; - qr[1020] = sc[0] * sc[151]; - - // reaction 1021: A2- + O2 <=> A2O + O - qf[1021] = sc[1] * sc[96]; - qr[1021] = sc[2] * sc[155]; - - // reaction 1022: A2* + O2 <=> A2O + O - qf[1022] = sc[1] * sc[98]; - qr[1022] = sc[2] * sc[155]; - - // reaction 1023: A2- + O2 => C9H6O + CO + H - qf[1023] = sc[1] * sc[96]; - qr[1023] = 0.0; - - // reaction 1024: A2* + O2 => C9H6O + CO + H - qf[1024] = sc[1] * sc[98]; - qr[1024] = 0.0; - - // reaction 1025: A2- + O <=> A2O - qf[1025] = sc[2] * sc[96]; - qr[1025] = sc[155]; - - // reaction 1026: A2* + O <=> A2O - qf[1026] = sc[2] * sc[98]; - qr[1026] = sc[155]; - - // reaction 1027: A2- + OH <=> A2O + H - qf[1027] = sc[3] * sc[96]; - qr[1027] = sc[0] * sc[155]; - - // reaction 1028: A2* + OH <=> A2O + H - qf[1028] = sc[3] * sc[98]; - qr[1028] = sc[0] * sc[155]; - - // reaction 1029: A2OH <=> C9H8 + CO - qf[1029] = sc[151]; - qr[1029] = sc[9] * sc[126]; - - // reaction 1030: A2OH <=> A2O + H - qf[1030] = sc[151]; - qr[1030] = sc[0] * sc[155]; - - // reaction 1031: A2OH + H <=> A2O + H2 - qf[1031] = sc[0] * sc[151]; - qr[1031] = sc[4] * sc[155]; - - // reaction 1032: A2OH + OH <=> A2O + H2O - qf[1032] = sc[3] * sc[151]; - qr[1032] = sc[5] * sc[155]; - - // reaction 1033: A2OH + CH3 <=> A2O + CH4 - qf[1033] = sc[14] * sc[151]; - qr[1033] = sc[25] * sc[155]; - - // reaction 1034: A2O <=> C9H7 + CO - qf[1034] = sc[155]; - qr[1034] = sc[9] * sc[127]; - - // reaction 1035: A2O + O => C9H6O + CO + H - qf[1035] = sc[2] * sc[155]; - qr[1035] = 0.0; - - // reaction 1036: A2O + O2 => C9H6O + CO + OH - qf[1036] = sc[1] * sc[155]; - qr[1036] = 0.0; - - // reaction 1037: A3- + O2 => A2C2H2B + 2 CO - qf[1037] = sc[1] * sc[112]; - qr[1037] = 0.0; - - // reaction 1038: A3* + O2 => A2C2H2A + 2 CO - qf[1038] = sc[1] * sc[114]; - qr[1038] = 0.0; - - // reaction 1039: A4- + O2 => A3- + 2 CO - qf[1039] = sc[1] * sc[118]; - qr[1039] = 0.0; - - // reaction 1040: A2R5- + O2 => A2- + 2 CO - qf[1040] = sc[1] * sc[106]; - qr[1040] = 0.0; - - // reaction 1041: A3R5- + O2 => A3- + 2 CO - qf[1041] = sc[1] * sc[115]; - qr[1041] = 0.0; - - // reaction 1042: A3 + OH => A2C2HA + CH3 + CO - qf[1042] = sc[3] * sc[113]; - qr[1042] = 0.0; - - // reaction 1043: A3 + OH => A2C2HB + CH3 + CO - qf[1043] = sc[3] * sc[113]; - qr[1043] = 0.0; - - // reaction 1044: A4 + OH => A3 + HCCO - qf[1044] = sc[3] * sc[117]; - qr[1044] = 0.0; - - // reaction 1045: A2R5 + OH => A2 + HCCO - qf[1045] = sc[3] * sc[105]; - qr[1045] = 0.0; - - // reaction 1046: A3R5 + OH => A3 + HCCO - qf[1046] = sc[3] * sc[116]; - qr[1046] = 0.0; - - // reaction 1047: A4R5 + OH => A4 + HCCO - qf[1047] = sc[3] * sc[119]; - qr[1047] = 0.0; - - // reaction 1048: FLTN + OH => A3 + HCCO - qf[1048] = sc[3] * sc[120]; - qr[1048] = 0.0; - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 158; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[158]; - gibbs(g_RT, T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - amrex::Real refC = 101325 / 8.31446 * invT; - amrex::Real refCinv = 1 / refC; - - // Evaluate the kfs - amrex::Real k_f, Corr; - amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; - - // reaction 0: H + O2 <=> O + OH - k_f = 26400000000 * exp((-0.67) * logT - (8575.37055581147) * invT); - qf[50] *= k_f; - qr[50] *= k_f * exp(-(g_RT[0] + g_RT[1] - g_RT[2] - g_RT[3])); - // reaction 1: H2 + O <=> H + OH - k_f = 0.0459 * exp((2.7) * logT - (3149.91491260459) * invT); - qf[51] *= k_f; - qr[51] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[3] + g_RT[4])); - // reaction 2: H2 + OH <=> H + H2O - k_f = 173 * exp((1.51) * logT - (1725.89729521042) * invT); - qf[52] *= k_f; - qr[52] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[4] - g_RT[5])); - // reaction 3: 2 OH <=> H2O + O - k_f = 0.0397 * exp((2.4) * logT - (-1061.9985158476) * invT); - qf[53] *= k_f; - qr[53] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[3] - g_RT[5])); - // reaction 4: 2 H + M <=> H2 + M - k_f = 1780000 * exp((-1) * logT); - Corr = mixture + (-1) * sc[4] + (-1) * sc[5] + (-1) * sc[6] + - (-0.37) * sc[21] + sc[25] + (2) * sc[36]; - qf[33] *= Corr * k_f; - qr[33] *= Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC); - // reaction 5: 2 H + H2 <=> H2 + H2 - k_f = 90000 * exp((-0.6) * logT); - qf[34] *= k_f; - qr[34] *= k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC); - // reaction 6: 2 H + H2O <=> H2 + H2O - k_f = 56200000 * exp((-1.25) * logT); - qf[35] *= k_f; - qr[35] *= k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC); - // reaction 7: 2 H + CO2 <=> H2 + CO2 - k_f = 550000000 * exp((-2) * logT); - qf[36] *= k_f; - qr[36] *= k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC); - // reaction 8: H + OH + M <=> H2O + M - k_f = 44000000000 * exp((-2) * logT); - Corr = mixture + sc[4] + (5.3) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.62) * sc[21] + sc[25] + (2) * sc[36]; - qf[37] *= Corr * k_f; - qr[37] *= Corr * k_f * exp(-(g_RT[0] + g_RT[3] - g_RT[5])) * (refC); - // reaction 9: H + O + M <=> OH + M - k_f = 9430000 * exp((-1) * logT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - qf[38] *= Corr * k_f; - qr[38] *= Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[3])) * (refC); - // reaction 10: 2 O + M <=> O2 + M - k_f = 120000 * exp((-1) * logT); - Corr = mixture + (1.4) * sc[4] + (14.4) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.17) * sc[21] + sc[25] + (2) * sc[36]; - qf[39] *= Corr * k_f; - qr[39] *= Corr * k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[2])) * (refC); - // reaction 11: H + O2 (+M) <=> HO2 (+M) - k_f = 5120000 * exp((0.44) * logT); - Corr = mixture + (-0.15) * sc[1] + (-0.25) * sc[4] + (10.89) * sc[5] + - (1.18) * sc[6] + (0.0900000000000001) * sc[9] + (-0.6) * sc[21]; - redP = Corr / k_f * 63300000 * exp(-1.4 * logT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(0.0 + 0.5 * exp(-T * 1e-10) + 0.0); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[0] *= Corr * k_f; - qr[0] *= Corr * k_f * exp(-(g_RT[0] + g_RT[1] - g_RT[7])) * (refC); - // reaction 12: H2 + O2 <=> H + HO2 - k_f = 0.592 * exp((2.43) * logT - (26922.8112203846) * invT); - qf[54] *= k_f; - qr[54] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[4] - g_RT[7])); - // reaction 13: 2 OH (+M) <=> H2O2 (+M) - k_f = 111000000 * exp((-0.37) * logT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 201000 * exp(-0.58 * logT - (-1153.40782319102) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2654) * exp(-T * 0.0106382978723404) + - 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[1] *= Corr * k_f; - qr[1] *= Corr * k_f * exp(-(2.000000 * g_RT[3] - g_RT[8])) * (refC); - // reaction 14: H + HO2 <=> H2O + O - k_f = 3970000 * exp(-(337.965344921108) * invT); - qf[55] *= k_f; - qr[55] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[5] + g_RT[7])); - // reaction 15: H + HO2 <=> 2 OH - k_f = 74900000 * exp(-(319.925027452009) * invT); - qf[56] *= k_f; - qr[56] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[3] + g_RT[7])); - // reaction 16: HO2 + O <=> O2 + OH - k_f = 40000000; - qf[57] *= k_f; - qr[57] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[3] + g_RT[7])); - // reaction 17: HO2 + OH <=> H2O + O2 - k_f = 23800000 * exp(-(-251.366788902774) * invT); - qf[58] *= k_f; - qr[58] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[5] + g_RT[7])); - // reaction 18: HO2 + OH <=> H2O + O2 - k_f = 10000000000 * exp(-(8720.90081556219) * invT); - qf[59] *= k_f; - qr[59] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[5] + g_RT[7])); - // reaction 19: 2 HO2 <=> H2O2 + O2 - k_f = 130000 * exp(-(-820.253229595009) * invT); - qf[60] *= k_f; - qr[60] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[7] - g_RT[8])); - // reaction 20: 2 HO2 <=> H2O2 + O2 - k_f = 366000000 * exp(-(6038.84153365622) * invT); - qf[61] *= k_f; - qr[61] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[7] - g_RT[8])); - // reaction 21: H + H2O2 <=> H2 + HO2 - k_f = 6.05 * exp((2) * logT - (2617.10910685055) * invT); - qf[62] *= k_f; - qr[62] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[7] + g_RT[8])); - // reaction 22: H + H2O2 <=> H2O + OH - k_f = 24100000 * exp(-(1997.7148094115) * invT); - qf[63] *= k_f; - qr[63] *= k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[5] + g_RT[8])); - // reaction 23: H2O2 + O <=> HO2 + OH - k_f = 9.63 * exp((2) * logT - (1997.7148094115) * invT); - qf[64] *= k_f; - qr[64] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[7] + g_RT[8])); - // reaction 24: H2O2 + OH <=> H2O + HO2 - k_f = 2000000 * exp(-(215.286153964575) * invT); - qf[65] *= k_f; - qr[65] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[7] + g_RT[8])); - // reaction 25: H2O2 + OH <=> H2O + HO2 - k_f = 2.67e+35 * exp((-7) * logT - (18921.1378565905) * invT); - qf[66] *= k_f; - qr[66] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[7] + g_RT[8])); - // reaction 26: CO + O (+M) <=> CO2 (+M) - k_f = 13600 * exp(-(1200.31264861068) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = - Corr / k_f * 1170000000000 * exp(-2.79 * logT - (2109.56477771991) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 1e-07) + exp(-10000000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[2] *= Corr * k_f; - qr[2] *= Corr * k_f * exp(-(g_RT[2] - g_RT[6] + g_RT[9])) * (refC); - // reaction 27: CO + OH <=> CO2 + H - k_f = 800000 * exp((0.14) * logT - (3699.55834799645) * invT); - qf[67] *= k_f; - qr[67] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[6] + g_RT[9])); - // reaction 28: CO + OH <=> CO2 + H - k_f = 87800 * exp((0.03) * logT - (-8.41881481891296) * invT); - qf[68] *= k_f; - qr[68] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[6] + g_RT[9])); - // reaction 29: CO + O2 <=> CO2 + O - k_f = 1120000 * exp(-(24003.8174035511) * invT); - qf[69] *= k_f; - qr[69] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[6] + g_RT[9])); - // reaction 30: CO + HO2 <=> CO2 + OH - k_f = 30100000 * exp(-(11573.741769509) * invT); - qf[70] *= k_f; - qr[70] *= k_f * exp(-(-g_RT[3] - g_RT[6] + g_RT[7] + g_RT[9])); - // reaction 31: H + HCO <=> CO + H2 - k_f = 120000000; - qf[71] *= k_f; - qr[71] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] + g_RT[10])); - // reaction 32: HCO + O <=> CO + OH - k_f = 30000000; - qf[72] *= k_f; - qr[72] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] + g_RT[10])); - // reaction 33: HCO + O <=> CO2 + H - k_f = 30000000; - qf[73] *= k_f; - qr[73] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[6] + g_RT[10])); - // reaction 34: HCO + OH <=> CO + H2O - k_f = 30200000; - qf[74] *= k_f; - qr[74] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] + g_RT[10])); - // reaction 35: HCO + M <=> CO + H + M - k_f = 187000000000 * exp((-1) * logT - (8554.92486267982) * invT); - Corr = mixture + sc[4] + (-1) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - sc[25] + (2) * sc[36]; - qf[40] *= Corr * k_f; - qr[40] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[9] + g_RT[10])) * (refCinv); - // reaction 36: HCO + H2O <=> CO + H + H2O - k_f = 2240000000000 * exp((-1) * logT - (8554.92486267982) * invT); - qf[41] *= k_f; - qr[41] *= k_f * exp(-(-g_RT[0] - g_RT[9] + g_RT[10])) * (refCinv); - // reaction 37: HCO + O2 <=> CO + HO2 - k_f = 12000 * exp((0.81) * logT - (-365.627165040393) * invT); - qf[75] *= k_f; - qr[75] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] + g_RT[10])); - // reaction 38: C + OH <=> CO + H - k_f = 50000000; - qf[76] *= k_f; - qr[76] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[9] + g_RT[11])); - // reaction 39: C + O2 <=> CO + O - k_f = 58000000 * exp(-(289.852799503519) * invT); - qf[77] *= k_f; - qr[77] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[9] + g_RT[11])); - // reaction 40: CH + H <=> C + H2 - k_f = 165000000; - qf[78] *= k_f; - qr[78] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[11] + g_RT[12])); - // reaction 41: CH + O <=> CO + H - k_f = 57000000; - qf[79] *= k_f; - qr[79] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[9] + g_RT[12])); - // reaction 42: CH + OH <=> H + HCO - k_f = 30000000; - qf[80] *= k_f; - qr[80] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[10] + g_RT[12])); - // reaction 43: CH + H2 <=> H + T-CH2 - k_f = 108000000 * exp(-(1564.73209365314) * invT); - qf[81] *= k_f; - qr[81] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[12] - g_RT[13])); - // reaction 44: CH + H2 (+M) <=> CH3 (+M) - k_f = 1970000 * exp((0.43) * logT - (-186.421646014016) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = - Corr / k_f * 48200000000000 * exp(-2.8 * logT - (297.068926491158) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.422) * exp(-T * 0.00819672131147541) + - 0.578 * exp(-T * 0.000394477317554241) + exp(-9365 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[3] *= Corr * k_f; - qr[3] *= Corr * k_f * exp(-(g_RT[4] + g_RT[12] - g_RT[14])) * (refC); - // reaction 45: CH + H2O <=> CH2O + H - k_f = 5710000 * exp(-(-380.059419015673) * invT); - qf[82] *= k_f; - qr[82] *= k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[12] - g_RT[15])); - // reaction 46: CH + O2 <=> HCO + O - k_f = 67100000; - qf[83] *= k_f; - qr[83] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[10] + g_RT[12])); - // reaction 47: CH + CO (+M) <=> HCCO (+M) - k_f = 50000000; - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 2.69e+16 * exp(-3.74 * logT - (974.202304164647) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4243) * exp(-T * 0.00421940928270042) + - 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[4] *= Corr * k_f; - qr[4] *= Corr * k_f * exp(-(g_RT[9] + g_RT[12] - g_RT[16])) * (refC); - // reaction 48: CH + CO2 <=> CO + HCO - k_f = 190000000 * exp(-(7946.34972355557) * invT); - qf[84] *= k_f; - qr[84] *= k_f * exp(-(g_RT[6] - g_RT[9] - g_RT[10] + g_RT[12])); - // reaction 49: CO + H2 (+M) <=> CH2O (+M) - k_f = 43 * exp((1.5) * logT - (40056.4793643883) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 5.07e+15 * exp(-3.42 * logT - (42446.2754389615) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.0679999999999999) * exp(-T * 0.0050761421319797) + - 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[5] *= Corr * k_f; - qr[5] *= Corr * k_f * exp(-(g_RT[4] + g_RT[9] - g_RT[15])) * (refC); - // reaction 50: H + HCO (+M) <=> CH2O (+M) - k_f = 1090000 * exp((0.48) * logT - (-131.098005775446) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = - Corr / k_f * 2470000000000 * exp(-2.57 * logT - (214.083466133302) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2176) * exp(-T * 0.003690036900369) + - 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[6] *= Corr * k_f; - qr[6] *= Corr * k_f * exp(-(g_RT[0] + g_RT[10] - g_RT[15])) * (refC); - // reaction 51: H + T-CH2 (+M) <=> CH3 (+M) - k_f = 600000000; - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 104000000000000 * - exp(-2.76 * logT - (804.618287788456) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.438) * exp(-T * 0.010989010989011) + - 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[7] *= Corr * k_f; - qr[7] *= Corr * k_f * exp(-(g_RT[0] + g_RT[13] - g_RT[14])) * (refC); - // reaction 52: O + T-CH2 <=> H + HCO - k_f = 80000000; - qf[85] *= k_f; - qr[85] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[10] + g_RT[13])); - // reaction 53: OH + T-CH2 <=> CH2O + H - k_f = 20000000; - qf[86] *= k_f; - qr[86] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[13] - g_RT[15])); - // reaction 54: OH + T-CH2 <=> CH + H2O - k_f = 11.3 * exp((2) * logT - (1509.40845341457) * invT); - qf[87] *= k_f; - qr[87] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[12] + g_RT[13])); - // reaction 55: H2 + T-CH2 <=> CH3 + H - k_f = 0.5 * exp((2) * logT - (3638.21623643486) * invT); - qf[88] *= k_f; - qr[88] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[13] - g_RT[14])); - // reaction 56: O2 + T-CH2 => CO2 + 2 H - k_f = 5800000 * exp(-(755.308086706252) * invT); - qf[89] *= k_f; - qr[89] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1] - g_RT[6] + g_RT[13])) * - (refCinv); - // reaction 57: O2 + T-CH2 <=> CH2O + O - k_f = 2400000 * exp(-(755.308086706252) * invT); - qf[90] *= k_f; - qr[90] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[13] - g_RT[15])); - // reaction 58: O2 + T-CH2 => CO + H + OH - k_f = 5000000 * exp(-(755.308086706252) * invT); - qf[91] *= k_f; - qr[91] *= - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] - g_RT[9] + g_RT[13])) * (refCinv); - // reaction 59: HO2 + T-CH2 <=> CH2O + OH - k_f = 20000000; - qf[92] *= k_f; - qr[92] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[13] - g_RT[15])); - // reaction 60: C + T-CH2 <=> C2H + H - k_f = 50000000; - qf[93] *= k_f; - qr[93] *= k_f * exp(-(-g_RT[0] + g_RT[11] + g_RT[13] - g_RT[17])); - // reaction 61: CO + T-CH2 (+M) <=> CH2CO (+M) - k_f = 810000 * exp((0.5) * logT - (2269.52729144592) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.86571788355) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4093) * exp(-T * 0.00363636363636364) + - 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[8] *= Corr * k_f; - qr[8] *= Corr * k_f * exp(-(g_RT[9] + g_RT[13] - g_RT[18])) * (refC); - // reaction 62: CH + T-CH2 <=> C2H2 + H - k_f = 40000000; - qf[94] *= k_f; - qr[94] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[13] - g_RT[19])); - // reaction 63: 2 T-CH2 <=> C2H2 + H2 - k_f = 1600000000 * exp(-(6009.97702570566) * invT); - qf[95] *= k_f; - qr[95] *= k_f * exp(-(-g_RT[4] + 2.000000 * g_RT[13] - g_RT[19])); - // reaction 64: 2 T-CH2 => C2H2 + 2 H - k_f = 200000000 * exp(-(5530.08948452765) * invT); - qf[96] *= k_f; - qr[96] *= k_f * exp(-(-2.000000 * g_RT[0] + 2.000000 * g_RT[13] - g_RT[19])) * - (refCinv); - // reaction 65: N2 + S-CH2 <=> N2 + T-CH2 - k_f = 15000000 * exp(-(301.879677816251) * invT); - qf[97] *= k_f; - qr[97] *= k_f * exp(-(-g_RT[13] + g_RT[20] + g_RT[157] - g_RT[157])); - // reaction 66: AR + S-CH2 <=> AR + T-CH2 - k_f = 9000000 * exp(-(301.879677816251) * invT); - qf[98] *= k_f; - qr[98] *= k_f * exp(-(-g_RT[13] + g_RT[20] + g_RT[21] - g_RT[21])); - // reaction 67: H + S-CH2 <=> CH + H2 - k_f = 30000000; - qf[99] *= k_f; - qr[99] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[12] + g_RT[20])); - // reaction 68: O + S-CH2 <=> CO + H2 - k_f = 15000000; - qf[100] *= k_f; - qr[100] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[9] + g_RT[20])); - // reaction 69: O + S-CH2 <=> H + HCO - k_f = 15000000; - qf[101] *= k_f; - qr[101] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[10] + g_RT[20])); - // reaction 70: OH + S-CH2 <=> CH2O + H - k_f = 30000000; - qf[102] *= k_f; - qr[102] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[15] + g_RT[20])); - // reaction 71: H2 + S-CH2 <=> CH3 + H - k_f = 70000000; - qf[103] *= k_f; - qr[103] *= k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[14] + g_RT[20])); - // reaction 72: O2 + S-CH2 <=> CO + H + OH - k_f = 28000000; - qf[104] *= k_f; - qr[104] *= - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] - g_RT[9] + g_RT[20])) * (refCinv); - // reaction 73: O2 + S-CH2 <=> CO + H2O - k_f = 12000000; - qf[105] *= k_f; - qr[105] *= k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[9] + g_RT[20])); - // reaction 74: H2O + S-CH2 (+M) <=> CH3OH (+M) - k_f = 482000000000 * exp((-1.16) * logT - (576.102567679875) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 1.88e+26 * exp(-6.36 * logT - (2536.52902215524) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.3973) * exp(-T * 0.00480769230769231) + - 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[9] *= Corr * k_f; - qr[9] *= Corr * k_f * exp(-(g_RT[5] + g_RT[20] - g_RT[22])) * (refC); - // reaction 75: H2O + S-CH2 <=> H2O + T-CH2 - k_f = 30000000; - qf[106] *= k_f; - qr[106] *= k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[13] + g_RT[20])); - // reaction 76: H2O + S-CH2 => CH2O + H2 - k_f = 68200 * exp((0.25) * logT - (-470.261006361169) * invT); - qf[107] *= k_f; - qr[107] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[15] + g_RT[20])); - // reaction 77: CO + S-CH2 <=> CO + T-CH2 - k_f = 9000000; - qf[108] *= k_f; - qr[108] *= k_f * exp(-(g_RT[9] - g_RT[9] - g_RT[13] + g_RT[20])); - // reaction 78: CO2 + S-CH2 <=> CO2 + T-CH2 - k_f = 7000000; - qf[109] *= k_f; - qr[109] *= k_f * exp(-(g_RT[6] - g_RT[6] - g_RT[13] + g_RT[20])); - // reaction 79: CO2 + S-CH2 <=> CH2O + CO - k_f = 14000000; - qf[110] *= k_f; - qr[110] *= k_f * exp(-(g_RT[6] - g_RT[9] - g_RT[15] + g_RT[20])); - // reaction 80: CH2O + H (+M) <=> CH2OH (+M) - k_f = 540000 * exp((0.45) * logT - (1811.29316339748) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 1.27e+20 * exp(-4.82 * logT - (3285.82366970513) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2813) * exp(-T * 0.00970873786407767) + - 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[10] *= Corr * k_f; - qr[10] *= Corr * k_f * exp(-(g_RT[0] + g_RT[15] - g_RT[23])) * (refC); - // reaction 81: CH2O + H (+M) <=> CH3O (+M) - k_f = 540000 * exp((0.45) * logT - (1308.55455342528) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 2.2e+18 * exp(-4.8 * logT - (2797.5173137082) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.242) * exp(-T * 0.0106382978723404) + - 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[11] *= Corr * k_f; - qr[11] *= Corr * k_f * exp(-(g_RT[0] + g_RT[15] - g_RT[24])) * (refC); - // reaction 82: CH2O + H <=> H2 + HCO - k_f = 57.4 * exp((1.9) * logT - (1379.51816763706) * invT); - qf[111] *= k_f; - qr[111] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[10] + g_RT[15])); - // reaction 83: CH2O + O <=> HCO + OH - k_f = 39000000 * exp(-(1781.22093544899) * invT); - qf[112] *= k_f; - qr[112] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[10] + g_RT[15])); - // reaction 84: CH2O + OH <=> H2O + HCO - k_f = 3430 * exp((1.18) * logT - (-224.907656614761) * invT); - qf[113] *= k_f; - qr[113] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[10] + g_RT[15])); - // reaction 85: CH2O + O2 <=> HCO + HO2 - k_f = 100000000 * exp(-(20128.6666321888) * invT); - qf[114] *= k_f; - qr[114] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[10] + g_RT[15])); - // reaction 86: CH2O + HO2 <=> H2O2 + HCO - k_f = 5.6 * exp((2) * logT - (6038.84153365622) * invT); - qf[115] *= k_f; - qr[115] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[10] + g_RT[15])); - // reaction 87: CH + CH2O <=> CH2CO + H - k_f = 94600000 * exp(-(-259.785603721687) * invT); - qf[116] *= k_f; - qr[116] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[15] - g_RT[18])); - // reaction 88: CH3 + H (+M) <=> CH4 (+M) - k_f = 69200000 * exp((0.18) * logT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[6] + (0.5) * sc[9] + - (-0.3) * sc[21] + (2) * sc[25] + (2) * sc[36]; - redP = Corr / k_f * 3.47e+26 * exp(-6.3 * logT - (2553.36665179307) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.217) * exp(-T * 0.0135135135135135) + - 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[12] *= Corr * k_f; - qr[12] *= Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[25])) * (refC); - // reaction 89: CH3 + O <=> CH2O + H - k_f = 50600000; - qf[117] *= k_f; - qr[117] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[14] - g_RT[15])); - // reaction 90: CH3 + O => CO + H + H2 - k_f = 33700000; - qf[118] *= k_f; - qr[118] *= - k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[4] - g_RT[9] + g_RT[14])) * (refCinv); - // reaction 91: CH3 + OH (+M) <=> CH3OH (+M) - k_f = 2790000000000 * exp((-1.43) * logT - (669.912218519191) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 4e+24 * exp(-5.92 * logT - (1580.37206762635) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.588) * exp(-T * 0.00512820512820513) + - 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[13] *= Corr * k_f; - qr[13] *= Corr * k_f * exp(-(g_RT[3] + g_RT[14] - g_RT[22])) * (refC); - // reaction 92: CH3 + OH <=> H2O + T-CH2 - k_f = 56 * exp((1.6) * logT - (2727.76141949435) * invT); - qf[119] *= k_f; - qr[119] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[13] + g_RT[14])); - // reaction 93: CH3 + OH => CH2O + H2 - k_f = 8000 * exp(-(-882.79299682122) * invT); - qf[120] *= k_f; - qr[120] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[14] - g_RT[15])); - // reaction 94: CH3 + OH <=> H2O + S-CH2 - k_f = 644000000000 * exp((-1.34) * logT - (713.208980445029) * invT); - qf[121] *= k_f; - qr[121] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[14] - g_RT[20])); - // reaction 95: CH3 + O2 <=> CH3O + O - k_f = 13800000 * exp(-(15358.6909535258) * invT); - qf[122] *= k_f; - qr[122] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[14] - g_RT[24])); - // reaction 96: CH3 + O2 <=> CH2O + OH - k_f = 587000 * exp(-(6964.93129240328) * invT); - qf[123] *= k_f; - qr[123] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[14] - g_RT[15])); - // reaction 97: CH3 + O2 (+M) <=> CH3O2 (+M) - k_f = 101 * exp((1.63) * logT); - Corr = mixture; - redP = Corr / k_f * 3.82e+19 * exp(-4.89 * logT - (1727.09998304169) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.955) * exp(-T * 0.00113623451880468) + 0.045 * exp(-T * 4e-10) + - exp(-1786000000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[14] *= Corr * k_f; - qr[14] *= Corr * k_f * exp(-(g_RT[1] + g_RT[14] - g_RT[26])) * (refC); - // reaction 98: CH3 + CH3O2 <=> 2 CH3O - k_f = 10000000 * exp(-(-603.764387799161) * invT); - qf[124] *= k_f; - qr[124] *= k_f * exp(-(g_RT[14] - 2.000000 * g_RT[24] + g_RT[26])); - // reaction 99: 2 CH3O2 => 2 CH3O + O2 - k_f = 14000000000 * exp((-1.61) * logT - (935.711261397244) * invT); - qf[125] *= k_f; - qr[125] *= k_f * - exp(-(-g_RT[1] - 2.000000 * g_RT[24] + 2.000000 * g_RT[26])) * - (refCinv); - // reaction 100: CH3O2 + HO2 => CH3O + O2 + OH - k_f = 247000 * exp(-(-790.186033813177) * invT); - qf[126] *= k_f; - qr[126] *= k_f * exp(-(-g_RT[1] - g_RT[3] + g_RT[7] - g_RT[24] + g_RT[26])) * - (refCinv); - // reaction 101: CH2O + CH3O2 => CH3O + HCO + OH - k_f = 1990000 * exp(-(5872.86558077385) * invT); - qf[127] *= k_f; - qr[127] *= k_f * - exp(-(-g_RT[3] - g_RT[10] + g_RT[15] - g_RT[24] + g_RT[26])) * - (refCinv); - // reaction 102: CH3 + HO2 <=> CH3O + OH - k_f = 10000000; - qf[128] *= k_f; - qr[128] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[14] - g_RT[24])); - // reaction 103: CH3 + HO2 <=> CH4 + O2 - k_f = 3610000; - qf[129] *= k_f; - qr[129] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[14] - g_RT[25])); - // reaction 104: CH3 + H2O2 <=> CH4 + HO2 - k_f = 0.0245 * exp((2.47) * logT - (2606.28491636909) * invT); - qf[130] *= k_f; - qr[130] *= k_f * exp(-(-g_RT[7] + g_RT[8] + g_RT[14] - g_RT[25])); - // reaction 105: C + CH3 <=> C2H2 + H - k_f = 50000000; - qf[131] *= k_f; - qr[131] *= k_f * exp(-(-g_RT[0] + g_RT[11] + g_RT[14] - g_RT[19])); - // reaction 106: CH + CH3 <=> C2H3 + H - k_f = 30000000; - qf[132] *= k_f; - qr[132] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[14] - g_RT[27])); - // reaction 107: CH3 + HCO <=> CH4 + CO - k_f = 26500000; - qf[133] *= k_f; - qr[133] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[14] - g_RT[25])); - // reaction 108: CH2O + CH3 <=> CH4 + HCO - k_f = 0.00332 * exp((2.81) * logT - (2949.0610126153) * invT); - qf[134] *= k_f; - qr[134] *= k_f * exp(-(-g_RT[10] + g_RT[14] + g_RT[15] - g_RT[25])); - // reaction 109: CH3 + T-CH2 <=> C2H4 + H - k_f = 100000000; - qf[135] *= k_f; - qr[135] *= k_f * exp(-(-g_RT[0] + g_RT[13] + g_RT[14] - g_RT[28])); - // reaction 110: CH3 + S-CH2 <=> C2H4 + H - k_f = 12000000 * exp(-(-287.447423840972) * invT); - qf[136] *= k_f; - qr[136] *= k_f * exp(-(-g_RT[0] + g_RT[14] + g_RT[20] - g_RT[28])); - // reaction 111: 2 CH3 <=> C2H5 + H - k_f = 6840000 * exp((0.1) * logT - (5334.04633586345) * invT); - qf[137] *= k_f; - qr[137] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[14] - g_RT[29])); - // reaction 112: CH3O + H (+M) <=> CH3OH (+M) - k_f = 2430000 * exp((0.52) * logT - (25.2564444567389) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 4.66e+29 * exp(-7.44 * logT - (7085.20510769727) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.3) * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + - exp(-10000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[15] *= Corr * k_f; - qr[15] *= Corr * k_f * exp(-(g_RT[0] - g_RT[22] + g_RT[24])) * (refC); - // reaction 113: CH3O + H <=> CH2OH + H - k_f = 41.5 * exp((1.63) * logT - (968.188865008281) * invT); - qf[138] *= k_f; - qr[138] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[23] + g_RT[24])); - // reaction 114: CH3O + H <=> CH2O + H2 - k_f = 20000000; - qf[139] *= k_f; - qr[139] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[15] + g_RT[24])); - // reaction 115: CH3O + H <=> CH3 + OH - k_f = 1500000 * exp((0.5) * logT - (-55.3236402385709) * invT); - qf[140] *= k_f; - qr[140] *= k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[14] + g_RT[24])); - // reaction 116: CH3O + H <=> H2O + S-CH2 - k_f = 262000000 * exp((-0.23) * logT - (538.819244910404) * invT); - qf[141] *= k_f; - qr[141] *= k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[20] + g_RT[24])); - // reaction 117: CH3O + O <=> CH2O + OH - k_f = 10000000; - qf[142] *= k_f; - qr[142] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[15] + g_RT[24])); - // reaction 118: CH3O + OH <=> CH2O + H2O - k_f = 5000000; - qf[143] *= k_f; - qr[143] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[15] + g_RT[24])); - // reaction 119: CH3O + O2 <=> CH2O + HO2 - k_f = 4.28e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); - qf[144] *= k_f; - qr[144] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[15] + g_RT[24])); - // reaction 120: CH2OH + H (+M) <=> CH3OH (+M) - k_f = 1060000 * exp((0.5) * logT - (43.2967619258381) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 4.36e+19 * exp(-4.65 * logT - (2556.97471528689) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4) * exp(-T * 0.01) + 0.6 * exp(-T * 0.000111111111111111) + - exp(-10000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[16] *= Corr * k_f; - qr[16] *= Corr * k_f * exp(-(g_RT[0] - g_RT[22] + g_RT[23])) * (refC); - // reaction 121: CH2OH + H <=> CH2O + H2 - k_f = 20000000; - qf[145] *= k_f; - qr[145] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[15] + g_RT[23])); - // reaction 122: CH2OH + H <=> CH3 + OH - k_f = 165000 * exp((0.65) * logT - (-143.124884088178) * invT); - qf[146] *= k_f; - qr[146] *= k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[14] + g_RT[23])); - // reaction 123: CH2OH + H <=> H2O + S-CH2 - k_f = 32800000 * exp((-0.09) * logT - (306.690429141344) * invT); - qf[147] *= k_f; - qr[147] *= k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[20] + g_RT[23])); - // reaction 124: CH2OH + O <=> CH2O + OH - k_f = 10000000; - qf[148] *= k_f; - qr[148] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[15] + g_RT[23])); - // reaction 125: CH2OH + OH <=> CH2O + H2O - k_f = 5000000; - qf[149] *= k_f; - qr[149] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[15] + g_RT[23])); - // reaction 126: CH2OH + O2 <=> CH2O + HO2 - k_f = 18000000 * exp(-(453.423376723343) * invT); - qf[150] *= k_f; - qr[150] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[15] + g_RT[23])); - // reaction 127: CH4 + H <=> CH3 + H2 - k_f = 660 * exp((1.62) * logT - (5455.52283898871) * invT); - qf[151] *= k_f; - qr[151] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] + g_RT[25])); - // reaction 128: CH4 + O <=> CH3 + OH - k_f = 1020 * exp((1.5) * logT - (4327.37649242108) * invT); - qf[152] *= k_f; - qr[152] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[14] + g_RT[25])); - // reaction 129: CH4 + OH <=> CH3 + H2O - k_f = 100 * exp((1.6) * logT - (1569.54284497824) * invT); - qf[153] *= k_f; - qr[153] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[14] + g_RT[25])); - // reaction 130: CH + CH4 <=> C2H4 + H - k_f = 60000000; - qf[154] *= k_f; - qr[154] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[25] - g_RT[28])); - // reaction 131: CH4 + T-CH2 <=> 2 CH3 - k_f = 2.46 * exp((2) * logT - (4161.40053953871) * invT); - qf[155] *= k_f; - qr[155] *= k_f * exp(-(g_RT[13] - 2.000000 * g_RT[14] + g_RT[25])); - // reaction 132: CH4 + S-CH2 <=> 2 CH3 - k_f = 16000000 * exp(-(-287.447423840972) * invT); - qf[156] *= k_f; - qr[156] *= k_f * exp(-(-2.000000 * g_RT[14] + g_RT[20] + g_RT[25])); - // reaction 133: CH3OH + H <=> CH2OH + H2 - k_f = 17 * exp((2.1) * logT - (2451.13818613484) * invT); - qf[157] *= k_f; - qr[157] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[22] - g_RT[23])); - // reaction 134: CH3OH + H <=> CH3O + H2 - k_f = 4.2 * exp((2.1) * logT - (2451.13818613484) * invT); - qf[158] *= k_f; - qr[158] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[22] - g_RT[24])); - // reaction 135: CH3OH + O <=> CH2OH + OH - k_f = 0.388 * exp((2.5) * logT - (1559.92134232805) * invT); - qf[159] *= k_f; - qr[159] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[22] - g_RT[23])); - // reaction 136: CH3OH + O <=> CH3O + OH - k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); - qf[160] *= k_f; - qr[160] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[22] - g_RT[24])); - // reaction 137: CH3OH + OH <=> CH2OH + H2O - k_f = 1.44 * exp((2) * logT - (-423.356180941511) * invT); - qf[161] *= k_f; - qr[161] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[22] - g_RT[23])); - // reaction 138: CH3OH + OH <=> CH3O + H2O - k_f = 6.3 * exp((2) * logT - (755.308086706252) * invT); - qf[162] *= k_f; - qr[162] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[22] - g_RT[24])); - // reaction 139: CH3 + CH3OH <=> CH2OH + CH4 - k_f = 30 * exp((1.5) * logT - (5002.09946226537) * invT); - qf[163] *= k_f; - qr[163] *= k_f * exp(-(g_RT[14] + g_RT[22] - g_RT[23] - g_RT[25])); - // reaction 140: CH3 + CH3OH <=> CH3O + CH4 - k_f = 10 * exp((1.5) * logT - (5002.09946226537) * invT); - qf[164] *= k_f; - qr[164] *= k_f * exp(-(g_RT[14] + g_RT[22] - g_RT[24] - g_RT[25])); - // reaction 141: C2H + H (+M) <=> C2H2 (+M) - k_f = 100000000000 * exp((-1) * logT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 2.6e+21 * exp(-4.8 * logT - (956.161986695548) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.3536) * exp(-T * 0.00757575757575758) + - 0.6464 * exp(-T * 0.000760456273764259) + exp(-5566 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[17] *= Corr * k_f; - qr[17] *= Corr * k_f * exp(-(g_RT[0] + g_RT[17] - g_RT[19])) * (refC); - // reaction 142: C2H + O <=> CH + CO - k_f = 50000000; - qf[165] *= k_f; - qr[165] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[12] + g_RT[17])); - // reaction 143: C2H + OH <=> H + HCCO - k_f = 20000000; - qf[166] *= k_f; - qr[166] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[16] + g_RT[17])); - // reaction 144: C2H + O2 <=> CO + HCO - k_f = 10000000 * exp(-(-380.059419015673) * invT); - qf[167] *= k_f; - qr[167] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[10] + g_RT[17])); - // reaction 145: C2H + H2 <=> C2H2 + H - k_f = 3.31 * exp((2.26) * logT - (453.423376723343) * invT); - qf[168] *= k_f; - qr[168] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[17] - g_RT[19])); - // reaction 146: H + HCCO <=> CO + S-CH2 - k_f = 100000000; - qf[169] *= k_f; - qr[169] *= k_f * exp(-(g_RT[0] - g_RT[9] + g_RT[16] - g_RT[20])); - // reaction 147: HCCO + O <=> 2 CO + H - k_f = 100000000; - qf[170] *= k_f; - qr[170] *= k_f * exp(-(-g_RT[0] + g_RT[2] - 2.000000 * g_RT[9] + g_RT[16])) * - (refCinv); - // reaction 148: HCCO + O2 <=> 2 CO + OH - k_f = 42000 * exp(-(429.369620097877) * invT); - qf[171] *= k_f; - qr[171] *= - k_f * exp(-(g_RT[1] - g_RT[3] - 2.000000 * g_RT[9] + g_RT[16])) * (refCinv); - // reaction 149: CH + HCCO <=> C2H2 + CO - k_f = 50000000; - qf[172] *= k_f; - qr[172] *= k_f * exp(-(-g_RT[9] + g_RT[12] + g_RT[16] - g_RT[19])); - // reaction 150: HCCO + T-CH2 <=> C2H3 + CO - k_f = 30000000; - qf[173] *= k_f; - qr[173] *= k_f * exp(-(-g_RT[9] + g_RT[13] + g_RT[16] - g_RT[27])); - // reaction 151: 2 HCCO <=> C2H2 + 2 CO - k_f = 10000000; - qf[174] *= k_f; - qr[174] *= k_f * - exp(-(-2.000000 * g_RT[9] + 2.000000 * g_RT[16] - g_RT[19])) * - (refCinv); - // reaction 152: C2H2 + H (+M) <=> C2H3 (+M) - k_f = 17100 * exp((1.27) * logT - (1362.67550583257) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 6.34e+19 * exp(-4.66 * logT - (1902.69743857425) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.7878) * exp(-T * 1) + 0.2122 * exp(-T * -9.79240109674892e-05) + 0.0); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[18] *= Corr * k_f; - qr[18] *= Corr * k_f * exp(-(g_RT[0] + g_RT[19] - g_RT[27])) * (refC); - // reaction 153: C2H2 + O <=> H + HCCO - k_f = 8.1 * exp((2) * logT - (956.161986695548) * invT); - qf[175] *= k_f; - qr[175] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[16] + g_RT[19])); - // reaction 154: C2H2 + O <=> CO + T-CH2 - k_f = 12.5 * exp((2) * logT - (956.161986695548) * invT); - qf[176] *= k_f; - qr[176] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[13] + g_RT[19])); - // reaction 155: C2H + OH <=> C2H2 + O - k_f = 18100000; - qf[177] *= k_f; - qr[177] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[17] - g_RT[19])); - // reaction 156: C2H2 + OH <=> C2H + H2O - k_f = 2.63 * exp((2.14) * logT - (8584.99205846165) * invT); - qf[178] *= k_f; - qr[178] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[17] + g_RT[19])); - // reaction 157: C2H2 + OH <=> H + HCCOH - k_f = 2.41 * exp((2) * logT - (6397.25257170898) * invT); - qf[179] *= k_f; - qr[179] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[19] - g_RT[30])); - // reaction 158: C2H2 + OH <=> CH2CO + H - k_f = 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); - qf[180] *= k_f; - qr[180] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[18] + g_RT[19])); - // reaction 159: C2H2 + OH <=> CH3 + CO - k_f = 1280 * exp((0.73) * logT - (1297.73036294382) * invT); - qf[181] *= k_f; - qr[181] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[14] + g_RT[19])); - // reaction 160: CH2CO + H <=> H2 + HCCO - k_f = 50000000 * exp(-(4025.49178243817) * invT); - qf[182] *= k_f; - qr[182] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[16] + g_RT[18])); - // reaction 161: CH2CO + H <=> CH3 + CO - k_f = 1500 * exp((1.38) * logT - (309.095804803891) * invT); - qf[183] *= k_f; - qr[183] *= k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[14] + g_RT[18])); - // reaction 162: CH2CO + O <=> HCCO + OH - k_f = 10000000 * exp(-(4025.49178243817) * invT); - qf[184] *= k_f; - qr[184] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[16] + g_RT[18])); - // reaction 163: CH2CO + O <=> CO2 + T-CH2 - k_f = 1750000 * exp(-(679.533721169377) * invT); - qf[185] *= k_f; - qr[185] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[13] + g_RT[18])); - // reaction 164: CH2CO + OH <=> H2O + HCCO - k_f = 7500000 * exp(-(1006.67487560903) * invT); - qf[186] *= k_f; - qr[186] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[16] + g_RT[18])); - // reaction 165: H + HCCOH <=> CH2CO + H - k_f = 10000000; - qf[187] *= k_f; - qr[187] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[18] + g_RT[30])); - // reaction 166: C2H3 + H (+M) <=> C2H4 (+M) - k_f = 6080000 * exp((0.27) * logT - (140.719508425632) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.57365497185) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.218) * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[19] *= Corr * k_f; - qr[19] *= Corr * k_f * exp(-(g_RT[0] + g_RT[27] - g_RT[28])) * (refC); - // reaction 167: C2H3 + H <=> C2H2 + H2 - k_f = 30000000; - qf[188] *= k_f; - qr[188] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[19] + g_RT[27])); - // reaction 168: C2H3 + O <=> CH2CHO - k_f = 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); - qf[189] *= k_f; - qr[189] *= k_f * exp(-(g_RT[2] + g_RT[27] - g_RT[31])) * (refC); - // reaction 169: C2H3 + OH <=> C2H2 + H2O - k_f = 5000000; - qf[190] *= k_f; - qr[190] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[19] + g_RT[27])); - // reaction 170: C2H3 + O2 <=> C2H2 + HO2 - k_f = 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); - qf[191] *= k_f; - qr[191] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[19] + g_RT[27])); - // reaction 171: C2H3 + O2 <=> CH2CHO + O - k_f = 303000 * exp((0.29) * logT - (6.0134391563664) * invT); - qf[192] *= k_f; - qr[192] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[27] - g_RT[31])); - // reaction 172: C2H3 + O2 <=> CH2O + HCO - k_f = 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); - qf[193] *= k_f; - qr[193] *= k_f * exp(-(g_RT[1] - g_RT[10] - g_RT[15] + g_RT[27])); - // reaction 173: CH2CHO <=> CH2CO + H - k_f = 1.32e+34 * exp((-6.57) * logT - (24887.8181203703) * invT); - qf[194] *= k_f; - qr[194] *= k_f * exp(-(-g_RT[0] - g_RT[18] + g_RT[31])) * (refCinv); - // reaction 174: CH2CHO <=> CH3 + CO - k_f = 6.51e+34 * exp((-6.87) * logT - (23748.8425511545) * invT); - qf[195] *= k_f; - qr[195] *= k_f * exp(-(-g_RT[9] - g_RT[14] + g_RT[31])) * (refCinv); - // reaction 175: CH2CHO + O <=> CH2O + HCO - k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - qf[196] *= k_f; - qr[196] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[15] + g_RT[31])); - // reaction 176: CH2CHO + O2 => CH2O + CO + OH - k_f = 18100; - qf[197] *= k_f; - qr[197] *= - k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[9] - g_RT[15] + g_RT[31])) * (refCinv); - // reaction 177: CH2CHO + O2 => 2 HCO + OH - k_f = 23500; - qf[198] *= k_f; - qr[198] *= k_f * exp(-(g_RT[1] - g_RT[3] - 2.000000 * g_RT[10] + g_RT[31])) * - (refCinv); - // reaction 178: CH2CHO + H <=> CH3 + HCO - k_f = 22000000; - qf[199] *= k_f; - qr[199] *= k_f * exp(-(g_RT[0] - g_RT[10] - g_RT[14] + g_RT[31])); - // reaction 179: CH2CHO + H <=> CH2CO + H2 - k_f = 11000000; - qf[200] *= k_f; - qr[200] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[18] + g_RT[31])); - // reaction 180: CH2CHO + OH <=> CH2CO + H2O - k_f = 12000000; - qf[201] *= k_f; - qr[201] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[18] + g_RT[31])); - // reaction 181: CH2CHO + OH <=> CH2OH + HCO - k_f = 30100000; - qf[202] *= k_f; - qr[202] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[23] + g_RT[31])); - // reaction 182: CH3 + HCO <=> CH3CHO - k_f = 50000000; - qf[203] *= k_f; - qr[203] *= k_f * exp(-(g_RT[10] + g_RT[14] - g_RT[32])) * (refC); - // reaction 183: CH3CHO + O <=> CH2CHO + OH - k_f = 2920000 * exp(-(910.454816940505) * invT); - qf[204] *= k_f; - qr[204] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[31] + g_RT[32])); - // reaction 184: CH3CHO + H <=> CH2CHO + H2 - k_f = 2050 * exp((1.16) * logT - (1209.93415126087) * invT); - qf[205] *= k_f; - qr[205] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[31] + g_RT[32])); - // reaction 185: CH3CHO + H => CH3 + CO + H2 - k_f = 2050 * exp((1.16) * logT - (1209.93415126087) * invT); - qf[206] *= k_f; - qr[206] *= - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[14] + g_RT[32])) * (refCinv); - // reaction 186: CH3CHO + O => CH3 + CO + OH - k_f = 2920000 * exp(-(910.454816940505) * invT); - qf[207] *= k_f; - qr[207] *= - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[14] + g_RT[32])) * (refCinv); - // reaction 187: CH3CHO + O2 => CH3 + CO + HO2 - k_f = 30100000 * exp(-(19700.4996999222) * invT); - qf[208] *= k_f; - qr[208] *= - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] - g_RT[14] + g_RT[32])) * (refCinv); - // reaction 188: CH3CHO + OH => CH3 + CO + H2O - k_f = 23400 * exp((0.73) * logT - (-560.467625873323) * invT); - qf[209] *= k_f; - qr[209] *= - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[14] + g_RT[32])) * (refCinv); - // reaction 189: CH3CHO + HO2 => CH3 + CO + H2O2 - k_f = 3010000 * exp(-(6000.35552305548) * invT); - qf[210] *= k_f; - qr[210] *= - k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[14] + g_RT[32])) * (refCinv); - // reaction 190: CH3CHO + CH3 => CH4 + CO + CH3 - k_f = 2.72 * exp((1.77) * logT - (2979.12820839713) * invT); - qf[42] *= k_f; - qr[42] *= k_f * exp(-(-g_RT[9] - g_RT[25] + g_RT[32])) * (refCinv); - // reaction 191: C2H4 (+M) <=> H2 + H2C2 (+M) - k_f = 8000000000000 * exp((0.44) * logT - (44685.7355346256) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 7e+44 * exp(-9.31 * logT - (50271.1536915585) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.265) * exp(-T * 0.00555555555555556) + - 0.735 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[20] *= Corr * k_f; - qr[20] *= Corr * k_f * exp(-(-g_RT[4] + g_RT[28] - g_RT[33])) * (refCinv); - // reaction 192: C2H4 + H (+M) <=> C2H5 (+M) - k_f = 1370 * exp((1.46) * logT - (681.939096831924) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 2.03e+27 * exp(-6.64 * logT - (2903.35887502691) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (1.569) * exp(-T * 0.00334448160535117) + - -0.569 * exp(-T * -0.000109325461900077) + exp(-152.4 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[21] *= Corr * k_f; - qr[21] *= Corr * k_f * exp(-(g_RT[0] + g_RT[28] - g_RT[29])) * (refC); - // reaction 193: C2H4 + H <=> C2H3 + H2 - k_f = 0.127 * exp((2.75) * logT - (5862.04139029239) * invT); - qf[211] *= k_f; - qr[211] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[27] + g_RT[28])); - // reaction 194: C2H4 + O <=> CH2CHO + H - k_f = 7660 * exp((0.88) * logT - (573.697192017329) * invT); - qf[212] *= k_f; - qr[212] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[28] - g_RT[31])); - // reaction 195: C2H4 + O <=> CH2O + T-CH2 - k_f = 0.0715 * exp((2.47) * logT - (467.855630698622) * invT); - qf[213] *= k_f; - qr[213] *= k_f * exp(-(g_RT[2] - g_RT[13] - g_RT[15] + g_RT[28])); - // reaction 196: C2H4 + O <=> CH3 + HCO - k_f = 389 * exp((1.36) * logT - (446.207249735703) * invT); - qf[214] *= k_f; - qr[214] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[14] + g_RT[28])); - // reaction 197: C2H4 + OH <=> C2H3 + H2O - k_f = 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); - qf[215] *= k_f; - qr[215] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[27] + g_RT[28])); - // reaction 198: C2H4 + OH <=> C2H5O - k_f = 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - qf[216] *= k_f; - qr[216] *= k_f * exp(-(g_RT[3] + g_RT[28] - g_RT[34])) * (refC); - // reaction 199: C2H4 + CH3 <=> C2H3 + CH4 - k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); - qf[217] *= k_f; - qr[217] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[27] + g_RT[28])); - // reaction 200: C2H4 + CH3 (+M) <=> N-C3H7 (+M) - k_f = 2.55 * exp((1.6) * logT - (2868.48092791999) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 3e+51 * exp(-14.6 * logT - (9143.05430867243) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.8106) * exp(-T * 0.0036101083032491) + - 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[22] *= Corr * k_f; - qr[22] *= Corr * k_f * exp(-(g_RT[14] + g_RT[28] - g_RT[35])) * (refC); - // reaction 201: C2H5 + H (+M) <=> C2H6 (+M) - k_f = 521000000000 * exp((-0.99) * logT - (794.99678513827) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3363.99837873789) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.1578) * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[23] *= Corr * k_f; - qr[23] *= Corr * k_f * exp(-(g_RT[0] + g_RT[29] - g_RT[36])) * (refC); - // reaction 202: C2H5 + H <=> C2H4 + H2 - k_f = 2000000; - qf[218] *= k_f; - qr[218] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[28] + g_RT[29])); - // reaction 203: C2H5 + CH3 <=> C2H4 + CH4 - k_f = 0.0118 * exp((2.45) * logT - (1469.71975498255) * invT); - qf[219] *= k_f; - qr[219] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[28] + g_RT[29])); - // reaction 204: C2H5 + O <=> C2H5O - k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - qf[220] *= k_f; - qr[220] *= k_f * exp(-(g_RT[2] + g_RT[29] - g_RT[34])) * (refC); - // reaction 205: C2H5O <=> CH2O + CH3 - k_f = 1.32e+20 * exp((-2.02) * logT - (10441.9873594475) * invT); - qf[221] *= k_f; - qr[221] *= k_f * exp(-(-g_RT[14] - g_RT[15] + g_RT[34])) * (refCinv); - // reaction 206: C2H5O <=> CH3CHO + H - k_f = 5.45e+15 * exp((-0.69) * logT - (11186.4662235057) * invT); - qf[222] *= k_f; - qr[222] *= k_f * exp(-(-g_RT[0] - g_RT[32] + g_RT[34])) * (refCinv); - // reaction 207: C2H5O + O2 <=> CH3CHO + HO2 - k_f = 22900 * exp(-(440.193810579337) * invT); - qf[223] *= k_f; - qr[223] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[32] + g_RT[34])); - // reaction 208: C2H5 + O2 <=> C2H4 + HO2 - k_f = 19.2 * exp((1.02) * logT - (-1023.51250524685) * invT); - qf[224] *= k_f; - qr[224] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[28] + g_RT[29])); - // reaction 209: C3H8 (+M) <=> C2H5 + CH3 (+M) - k_f = 1.29e+37 * exp((-5.84) * logT - (49007.0985878903) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 5.64e+68 * exp(-15.74 * logT - (49677.0108064095) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.69) * exp(-T * 0.02) + 0.31 * exp(-T * 0.000333333333333333) + - exp(-9000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[24] *= Corr * k_f; - qr[24] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[29] + g_RT[37])) * (refCinv); - // reaction 210: C2H6 (+M) <=> 2 CH3 (+M) - k_f = 1.88e+50 * exp((-9.72) * logT - (54016.4141771433) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 3.72e+59 * exp(-13.14 * logT - (51116.6633656102) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.61) * exp(-T * 0.01) + 0.39 * exp(-T * 0.000526315789473684) + - exp(-6000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[25] *= Corr * k_f; - qr[25] *= Corr * k_f * exp(-(-2.000000 * g_RT[14] + g_RT[36])) * (refCinv); - // reaction 211: C2H6 + H <=> C2H5 + H2 - k_f = 0.17 * exp((2.7) * logT - (2888.92662105163) * invT); - qf[225] *= k_f; - qr[225] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[29] + g_RT[36])); - // reaction 212: C2H6 + O <=> C2H5 + OH - k_f = 3.17e-05 * exp((3.8) * logT - (1575.56131630126) * invT); - qf[226] *= k_f; - qr[226] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[29] + g_RT[36])); - // reaction 213: C2H6 + OH <=> C2H5 + H2O - k_f = 1.61 * exp((2.22) * logT - (372.843292028033) * invT); - qf[227] *= k_f; - qr[227] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[29] + g_RT[36])); - // reaction 214: C2H6 + S-CH2 <=> C2H5 + CH3 - k_f = 40000000 * exp(-(-276.623233359512) * invT); - qf[228] *= k_f; - qr[228] *= k_f * exp(-(-g_RT[14] + g_RT[20] - g_RT[29] + g_RT[36])); - // reaction 215: C2H6 + CH3 <=> C2H5 + CH4 - k_f = 843000000 * exp(-(11199.6957896497) * invT); - qf[229] *= k_f; - qr[229] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[29] + g_RT[36])); - // reaction 216: N-C3H7 + O <=> C2H5 + CH2O - k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - qf[230] *= k_f; - qr[230] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[29] + g_RT[35])); - // reaction 217: H + N-C3H7 (+M) <=> C3H8 (+M) - k_f = 36100000; - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 4.42e+49 * exp(-13.55 * logT - (5715.30844271039) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.685) * exp(-T * 0.002710027100271) + - 0.315 * exp(-T * 0.00030441400304414) + exp(-6667 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[26] *= Corr * k_f; - qr[26] *= Corr * k_f * exp(-(g_RT[0] + g_RT[35] - g_RT[37])) * (refC); - // reaction 218: N-C3H7 + OH <=> C3H6 + H2O - k_f = 24100000; - qf[231] *= k_f; - qr[231] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[35] - g_RT[38])); - // reaction 219: CH3 + N-C3H7 <=> C3H6 + CH4 - k_f = 3310000 * exp(-(-387.275546003312) * invT); - qf[232] *= k_f; - qr[232] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[35] - g_RT[38])); - // reaction 220: C3H6 + H (+M) <=> N-C3H7 (+M) - k_f = 306000000 * exp((-0.37) * logT - (2028.9846930246) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 6.26e+26 * exp(-6.66 * logT - (3522.75820463262) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 0.000763358778625954) + exp(-48097 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[27] *= Corr * k_f; - qr[27] *= Corr * k_f * exp(-(g_RT[0] - g_RT[35] + g_RT[38])) * (refC); - // reaction 221: N-C3H7 + O2 <=> C3H6 + HO2 - k_f = 37000000000 * exp((-1.63) * logT - (1719.88385605406) * invT); - qf[233] *= k_f; - qr[233] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[35] - g_RT[38])); - // reaction 222: C3H8 + H <=> H2 + N-C3H7 - k_f = 5.8e-08 * exp((4.71) * logT - (3125.86115597913) * invT); - qf[234] *= k_f; - qr[234] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[35] + g_RT[37])); - // reaction 223: C3H8 + O <=> N-C3H7 + OH - k_f = 2.35e-06 * exp((4.09) * logT - (1280.89273330599) * invT); - qf[235] *= k_f; - qr[235] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[35] + g_RT[37])); - // reaction 224: C3H8 + OH <=> H2O + N-C3H7 - k_f = 5.36 * exp((2.01) * logT - (184.01627035147) * invT); - qf[236] *= k_f; - qr[236] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[35] + g_RT[37])); - // reaction 225: C3H8 + CH3 <=> CH4 + N-C3H7 - k_f = 9.03e-07 * exp((3.65) * logT - (3599.73022583411) * invT); - qf[237] *= k_f; - qr[237] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[35] + g_RT[37])); - // reaction 226: C3H8 + HO2 <=> H2O2 + N-C3H7 - k_f = 0.00964 * exp((2.6) * logT - (6999.8092395102) * invT); - qf[238] *= k_f; - qr[238] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[35] + g_RT[37])); - // reaction 227: C2H2 + M <=> H2C2 + M - k_f = 2450000000 * exp((-0.64) * logT - (25009.2895913289) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - qf[43] *= Corr * k_f; - qr[43] *= Corr * k_f * exp(-(g_RT[19] - g_RT[33])); - // reaction 228: H2C2 + O2 <=> CO2 + T-CH2 - k_f = 3300000; - qf[239] *= k_f; - qr[239] *= k_f * exp(-(g_RT[1] - g_RT[6] - g_RT[13] + g_RT[33])); - // reaction 229: H2C2 + O2 <=> 2 HCO - k_f = 10000000; - qf[240] *= k_f; - qr[240] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[10] + g_RT[33])); - // reaction 230: C2H2 + S-CH2 <=> C3H3 + H - k_f = 190000000; - qf[241] *= k_f; - qr[241] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[20] - g_RT[39])); - // reaction 231: H + P-C3H4 <=> C2H2 + CH3 - k_f = 3460000 * exp((0.44) * logT - (2749.40980045727) * invT); - qf[242] *= k_f; - qr[242] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[19] + g_RT[40])); - // reaction 232: A-C3H4 + H <=> C2H2 + CH3 - k_f = 89500000 * exp((-0.02) * logT - (5661.1874903031) * invT); - qf[243] *= k_f; - qr[243] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[19] + g_RT[41])); - // reaction 233: C2H2 + CH3 <=> S-C3H5 - k_f = 7.45e+37 * exp((-10.13) * logT - (9321.05210770087) * invT); - qf[244] *= k_f; - qr[244] *= k_f * exp(-(g_RT[14] + g_RT[19] - g_RT[42])) * (refC); - // reaction 234: C2H + C2H2 <=> N-C4H3 - k_f = 78000000; - qf[245] *= k_f; - qr[245] *= k_f * exp(-(g_RT[17] + g_RT[19] - g_RT[43])) * (refC); - // reaction 235: C2H2 + HCCO <=> C3H3 + CO - k_f = 100000 * exp(-(1509.40845341457) * invT); - qf[246] *= k_f; - qr[246] *= k_f * exp(-(-g_RT[9] + g_RT[16] + g_RT[19] - g_RT[39])); - // reaction 236: C2H3 + H2O2 <=> C2H4 + HO2 - k_f = 12100 * exp(-(-299.474302153705) * invT); - qf[247] *= k_f; - qr[247] *= k_f * exp(-(-g_RT[7] + g_RT[8] + g_RT[27] - g_RT[28])); - // reaction 237: C2H3 + HCO <=> C2H4 + CO - k_f = 90000000; - qf[248] *= k_f; - qr[248] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[27] - g_RT[28])); - // reaction 238: C2H3 + HCO <=> C2H3CHO - k_f = 18000000; - qf[249] *= k_f; - qr[249] *= k_f * exp(-(g_RT[10] + g_RT[27] - g_RT[44])) * (refC); - // reaction 239: C2H3 + CH3 <=> C2H2 + CH4 - k_f = 9030000 * exp(-(-384.870170340766) * invT); - qf[250] *= k_f; - qr[250] *= k_f * exp(-(g_RT[14] - g_RT[19] - g_RT[25] + g_RT[27])); - // reaction 240: C3H6 <=> C2H3 + CH3 - k_f = 4.04e+42 * exp((-7.67) * logT - (56275.1122459411) * invT); - qf[251] *= k_f; - qr[251] *= k_f * exp(-(-g_RT[14] - g_RT[27] + g_RT[38])) * (refCinv); - // reaction 241: C2H3 + CH3 <=> A-C3H5 + H - k_f = 1930000000000 * exp((-1.25) * logT - (3859.5158295558) * invT); - qf[252] *= k_f; - qr[252] *= k_f * exp(-(-g_RT[0] + g_RT[14] + g_RT[27] - g_RT[45])); - // reaction 242: A-C3H5 + H <=> C3H6 - k_f = 5.93e+48 * exp((-11.76) * logT - (11850.3700350351) * invT); - qf[253] *= k_f; - qr[253] *= k_f * exp(-(g_RT[0] - g_RT[38] + g_RT[45])) * (refC); - // reaction 243: C2H + CH3 <=> C3H3 + H - k_f = 24100000; - qf[254] *= k_f; - qr[254] *= k_f * exp(-(-g_RT[0] + g_RT[14] + g_RT[17] - g_RT[39])); - // reaction 244: C2O + H <=> CH + CO - k_f = 50000000; - qf[255] *= k_f; - qr[255] *= k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[12] + g_RT[46])); - // reaction 245: C2O + O <=> 2 CO - k_f = 50000000; - qf[256] *= k_f; - qr[256] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[9] + g_RT[46])); - // reaction 246: C2O + OH <=> 2 CO + H - k_f = 20000000; - qf[257] *= k_f; - qr[257] *= k_f * exp(-(-g_RT[0] + g_RT[3] - 2.000000 * g_RT[9] + g_RT[46])) * - (refCinv); - // reaction 247: C2O + O2 <=> 2 CO + O - k_f = 20000000; - qf[258] *= k_f; - qr[258] *= - k_f * exp(-(g_RT[1] - g_RT[2] - 2.000000 * g_RT[9] + g_RT[46])) * (refCinv); - // reaction 248: CH3 + HCCO <=> C2H4 + CO - k_f = 50000000; - qf[259] *= k_f; - qr[259] *= k_f * exp(-(-g_RT[9] + g_RT[14] + g_RT[16] - g_RT[28])); - // reaction 249: HCCO + OH <=> C2O + H2O - k_f = 30000000; - qf[260] *= k_f; - qr[260] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[16] - g_RT[46])); - // reaction 250: HCCO + OH <=> 2 HCO - k_f = 10000000; - qf[261] *= k_f; - qr[261] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[10] + g_RT[16])); - // reaction 251: CH2CO + OH <=> CH2OH + CO - k_f = 5000000; - qf[262] *= k_f; - qr[262] *= k_f * exp(-(g_RT[3] - g_RT[9] + g_RT[18] - g_RT[23])); - // reaction 252: CH2CO + T-CH2 <=> C2H4 + CO - k_f = 1000000; - qf[263] *= k_f; - qr[263] *= k_f * exp(-(-g_RT[9] + g_RT[13] + g_RT[18] - g_RT[28])); - // reaction 253: CH2CO + T-CH2 <=> CH3 + HCCO - k_f = 36000000 * exp(-(5534.90023585274) * invT); - qf[264] *= k_f; - qr[264] *= k_f * exp(-(g_RT[13] - g_RT[14] - g_RT[16] + g_RT[18])); - // reaction 254: CH2CO + CH3 <=> C2H5 + CO - k_f = 90000; - qf[265] *= k_f; - qr[265] *= k_f * exp(-(-g_RT[9] + g_RT[14] + g_RT[18] - g_RT[29])); - // reaction 255: CH2CO + CH3 <=> CH4 + HCCO - k_f = 7500000 * exp(-(6541.57511146177) * invT); - qf[266] *= k_f; - qr[266] *= k_f * exp(-(g_RT[14] - g_RT[16] + g_RT[18] - g_RT[25])); - // reaction 256: CH2CHO + CH3 <=> C2H5 + HCO - k_f = 490000000 * exp((-0.5) * logT); - qf[267] *= k_f; - qr[267] *= k_f * exp(-(-g_RT[10] + g_RT[14] - g_RT[29] + g_RT[31])); - // reaction 257: C2H + C2H4 <=> C4H4 + H - k_f = 12000000; - qf[268] *= k_f; - qr[268] *= k_f * exp(-(-g_RT[0] + g_RT[17] + g_RT[28] - g_RT[47])); - // reaction 258: C2H4 + O2 <=> C2H3 + HO2 - k_f = 42200000 * exp(-(31250.1877128057) * invT); - qf[269] *= k_f; - qr[269] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[27] + g_RT[28])); - // reaction 259: C2H4 + O2 => CH3 + CO2 + H - k_f = 4900000 * exp((0.42) * logT - (38144.1604231638) * invT); - qf[270] *= k_f; - qr[270] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[6] - g_RT[14] + g_RT[28])) * - (refCinv); - // reaction 260: C2H5 + HCO <=> C2H6 + CO - k_f = 120000000; - qf[271] *= k_f; - qr[271] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[29] - g_RT[36])); - // reaction 261: C2H5 + HO2 <=> C2H6 + O2 - k_f = 300000; - qf[272] *= k_f; - qr[272] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[29] - g_RT[36])); - // reaction 262: C2H5 + HO2 <=> C2H4 + H2O2 - k_f = 300000; - qf[273] *= k_f; - qr[273] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[28] + g_RT[29])); - // reaction 263: C2H5 + HO2 <=> C2H5O + OH - k_f = 31000000; - qf[274] *= k_f; - qr[274] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[29] - g_RT[34])); - // reaction 264: C2H6 + HO2 <=> C2H5 + H2O2 - k_f = 0.000261 * exp((3.37) * logT - (8007.6868029505) * invT); - qf[275] *= k_f; - qr[275] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[29] + g_RT[36])); - // reaction 265: C3H2 + O <=> C3H2O - k_f = 136000000; - qf[276] *= k_f; - qr[276] *= k_f * exp(-(g_RT[2] + g_RT[48] - g_RT[49])) * (refC); - // reaction 266: C3H2 + OH <=> C2H2 + HCO - k_f = 10000000; - qf[277] *= k_f; - qr[277] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[19] + g_RT[48])); - // reaction 267: C3H2 + O2 <=> CO + H + HCCO - k_f = 125000 * exp(-(502.733577805547) * invT); - qf[278] *= k_f; - qr[278] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] - g_RT[16] + g_RT[48])) * - (refCinv); - // reaction 268: C3H2 + CH <=> C4H2 + H - k_f = 50000000; - qf[279] *= k_f; - qr[279] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[48] - g_RT[50])); - // reaction 269: C3H2 + T-CH2 <=> H + N-C4H3 - k_f = 50000000; - qf[280] *= k_f; - qr[280] *= k_f * exp(-(-g_RT[0] + g_RT[13] - g_RT[43] + g_RT[48])); - // reaction 270: C3H2 + CH3 <=> C4H4 + H - k_f = 5000000; - qf[281] *= k_f; - qr[281] *= k_f * exp(-(-g_RT[0] + g_RT[14] - g_RT[47] + g_RT[48])); - // reaction 271: C3H2 + HCCO <=> CO + N-C4H3 - k_f = 10000000; - qf[282] *= k_f; - qr[282] *= k_f * exp(-(-g_RT[9] + g_RT[16] - g_RT[43] + g_RT[48])); - // reaction 272: C2H + HCO <=> C3H2O - k_f = 50000000; - qf[283] *= k_f; - qr[283] *= k_f * exp(-(g_RT[10] + g_RT[17] - g_RT[49])) * (refC); - // reaction 273: C3H2O + H <=> C2H2 + HCO - k_f = 3460000 * exp((0.44) * logT - (2749.40980045727) * invT); - qf[284] *= k_f; - qr[284] *= k_f * exp(-(g_RT[0] - g_RT[10] - g_RT[19] + g_RT[49])); - // reaction 274: C3H2O + H => C2H + CO + H2 - k_f = 2050 * exp((1.16) * logT - (1209.93415126087) * invT); - qf[285] *= k_f; - qr[285] *= - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[17] + g_RT[49])) * (refCinv); - // reaction 275: C3H2O + O => C2H + CO + OH - k_f = 2920000 * exp(-(910.454816940505) * invT); - qf[286] *= k_f; - qr[286] *= - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[17] + g_RT[49])) * (refCinv); - // reaction 276: C3H2O + O2 => C2H + CO + HO2 - k_f = 30100000 * exp(-(19700.4996999222) * invT); - qf[287] *= k_f; - qr[287] *= - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] - g_RT[17] + g_RT[49])) * (refCinv); - // reaction 277: C3H2O + OH => C2H + CO + H2O - k_f = 23400 * exp((0.73) * logT - (-560.467625873323) * invT); - qf[288] *= k_f; - qr[288] *= - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[17] + g_RT[49])) * (refCinv); - // reaction 278: C3H2O + HO2 => C2H + CO + H2O2 - k_f = 3010000 * exp(-(6000.35552305548) * invT); - qf[289] *= k_f; - qr[289] *= - k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[17] + g_RT[49])) * (refCinv); - // reaction 279: C3H2O + CH3 => C2H + CH4 + CO - k_f = 2.72 * exp((1.77) * logT - (2979.12820839713) * invT); - qf[290] *= k_f; - qr[290] *= k_f * - exp(-(-g_RT[9] + g_RT[14] - g_RT[17] - g_RT[25] + g_RT[49])) * - (refCinv); - // reaction 280: C3H2 + H (+M) <=> C3H3 (+M) - k_f = 10200000 * exp((0.27) * logT - (140.719508425632) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 2.8e+18 * exp(-3.86 * logT - (1670.57365497185) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.218) * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[28] *= Corr * k_f; - qr[28] *= Corr * k_f * exp(-(g_RT[0] - g_RT[39] + g_RT[48])) * (refC); - // reaction 281: C3H3 + H <=> C3H2 + H2 - k_f = 11000 * exp((1.13) * logT - (7009.43074216039) * invT); - qf[291] *= k_f; - qr[291] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[39] - g_RT[48])); - // reaction 282: C3H3 + H <=> P-C3H4 - k_f = 7.94e+23 * exp((-5.06) * logT - (2446.32743480975) * invT); - qf[292] *= k_f; - qr[292] *= k_f * exp(-(g_RT[0] + g_RT[39] - g_RT[40])) * (refC); - // reaction 283: C3H3 + H <=> A-C3H4 - k_f = 3.16e+23 * exp((-5) * logT - (2370.55306927287) * invT); - qf[293] *= k_f; - qr[293] *= k_f * exp(-(g_RT[0] + g_RT[39] - g_RT[41])) * (refC); - // reaction 284: C3H3 + OH <=> C2H3CHO - k_f = 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); - qf[294] *= k_f; - qr[294] *= k_f * exp(-(g_RT[3] + g_RT[39] - g_RT[44])) * (refC); - // reaction 285: C3H3 + OH <=> C2H4 + CO - k_f = 1280 * exp((0.73) * logT - (1297.73036294382) * invT); - qf[295] *= k_f; - qr[295] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[28] + g_RT[39])); - // reaction 286: C3H3 + OH <=> C3H2 + H2O - k_f = 0.113 * exp((2.28) * logT - (1241.20403487397) * invT); - qf[296] *= k_f; - qr[296] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[39] - g_RT[48])); - // reaction 287: C3H3 + OH <=> C2H2 + CH2O - k_f = 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - qf[297] *= k_f; - qr[297] *= k_f * exp(-(g_RT[3] - g_RT[15] - g_RT[19] + g_RT[39])); - // reaction 288: C3H3 + O <=> C3H2O + H - k_f = 138000000; - qf[298] *= k_f; - qr[298] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[39] - g_RT[49])); - // reaction 289: C3H3 + O2 <=> CH2CO + HCO - k_f = 0.17 * exp((1.7) * logT - (755.308086706252) * invT); - qf[299] *= k_f; - qr[299] *= k_f * exp(-(g_RT[1] - g_RT[10] - g_RT[18] + g_RT[39])); - // reaction 290: C3H3 + HO2 <=> C2H3 + CO + OH - k_f = 800000; - qf[300] *= k_f; - qr[300] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[9] - g_RT[27] + g_RT[39])) * - (refCinv); - // reaction 291: C3H3 + HO2 <=> A-C3H4 + O2 - k_f = 300000; - qf[301] *= k_f; - qr[301] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[39] - g_RT[41])); - // reaction 292: C3H3 + HO2 <=> O2 + P-C3H4 - k_f = 300000; - qf[302] *= k_f; - qr[302] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[39] - g_RT[40])); - // reaction 293: O2 + P-C3H4 <=> CH3 + CO + HCO - k_f = 400000000 * exp(-(21099.2608728596) * invT); - qf[303] *= k_f; - qr[303] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[10] - g_RT[14] + g_RT[40])) * - (refCinv); - // reaction 294: C3H3 + HCO <=> A-C3H4 + CO - k_f = 25000000; - qf[304] *= k_f; - qr[304] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[39] - g_RT[41])); - // reaction 295: C3H3 + HCO <=> CO + P-C3H4 - k_f = 25000000; - qf[305] *= k_f; - qr[305] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[39] - g_RT[40])); - // reaction 296: C3H3 + CH <=> H + I-C4H3 - k_f = 50000000; - qf[306] *= k_f; - qr[306] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[39] - g_RT[51])); - // reaction 297: C3H3 + T-CH2 <=> C4H4 + H - k_f = 50000000; - qf[307] *= k_f; - qr[307] *= k_f * exp(-(-g_RT[0] + g_RT[13] + g_RT[39] - g_RT[47])); - // reaction 298: A-C3H4 <=> P-C3H4 - k_f = 7.76e+39 * exp((-7.8) * logT - (39475.5660453833) * invT); - qf[308] *= k_f; - qr[308] *= k_f * exp(-(-g_RT[40] + g_RT[41])); - // reaction 299: A-C3H4 + H <=> H + P-C3H4 - k_f = 2470000000 * exp((-0.33) * logT - (3238.91381211881) * invT); - qf[309] *= k_f; - qr[309] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[40] + g_RT[41])); - // reaction 300: A-C3H4 + H <=> A-C3H5 - k_f = 2.01e+43 * exp((-10.77) * logT - (9874.30360658656) * invT); - qf[310] *= k_f; - qr[310] *= k_f * exp(-(g_RT[0] + g_RT[41] - g_RT[45])) * (refC); - // reaction 301: A-C3H4 + H <=> T-C3H5 - k_f = 6.7e+36 * exp((-12.46) * logT - (8232.59445956527) * invT); - qf[311] *= k_f; - qr[311] *= k_f * exp(-(g_RT[0] + g_RT[41] - g_RT[52])) * (refC); - // reaction 302: H + P-C3H4 <=> T-C3H5 - k_f = 8.83e+46 * exp((-12.36) * logT - (8275.8912214911) * invT); - qf[312] *= k_f; - qr[312] *= k_f * exp(-(g_RT[0] + g_RT[40] - g_RT[52])) * (refC); - // reaction 303: H + P-C3H4 <=> S-C3H5 - k_f = 1.53e+43 * exp((-11.97) * logT - (7117.67767914165) * invT); - qf[313] *= k_f; - qr[313] *= k_f * exp(-(g_RT[0] + g_RT[40] - g_RT[42])) * (refC); - // reaction 304: H + P-C3H4 <=> C3H3 + H2 - k_f = 0.085 * exp((2.7) * logT - (2888.92662105163) * invT); - qf[314] *= k_f; - qr[314] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[39] + g_RT[40])); - // reaction 305: O + P-C3H4 <=> C3H3 + OH - k_f = 44.9 * exp((1.92) * logT - (2863.67017659489) * invT); - qf[315] *= k_f; - qr[315] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[39] + g_RT[40])); - // reaction 306: OH + P-C3H4 <=> C3H3 + H2O - k_f = 0.805 * exp((2.22) * logT - (372.843292028033) * invT); - qf[316] *= k_f; - qr[316] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[39] + g_RT[40])); - // reaction 307: CH3 + P-C3H4 <=> C3H3 + CH4 - k_f = 422000000 * exp(-(11199.6957896497) * invT); - qf[317] *= k_f; - qr[317] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[39] + g_RT[40])); - // reaction 308: HO2 + P-C3H4 <=> C3H3 + H2O2 - k_f = 0.00013 * exp((3.37) * logT - (8007.6868029505) * invT); - qf[318] *= k_f; - qr[318] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[39] + g_RT[40])); - // reaction 309: A-C3H4 + H <=> C3H3 + H2 - k_f = 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); - qf[319] *= k_f; - qr[319] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[39] + g_RT[41])); - // reaction 310: A-C3H4 + OH <=> C3H3 + H2O - k_f = 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); - qf[320] *= k_f; - qr[320] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[39] + g_RT[41])); - // reaction 311: A-C3H4 + CH3 <=> C3H3 + CH4 - k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); - qf[321] *= k_f; - qr[321] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[39] + g_RT[41])); - // reaction 312: A-C3H4 + HO2 <=> C3H3 + H2O2 - k_f = 97600 * exp((0.12) * logT - (11760.163415523) * invT); - qf[322] *= k_f; - qr[322] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[39] + g_RT[41])); - // reaction 313: A-C3H4 + O <=> CH2CO + T-CH2 - k_f = 9.63 * exp((2.05) * logT - (90.201587345496) * invT); - qf[323] *= k_f; - qr[323] *= k_f * exp(-(g_RT[2] - g_RT[13] - g_RT[18] + g_RT[41])); - // reaction 314: O + P-C3H4 <=> CH3 + HCCO - k_f = 4.05 * exp((2) * logT - (956.161986695548) * invT); - qf[324] *= k_f; - qr[324] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[16] + g_RT[40])); - // reaction 315: O + P-C3H4 <=> C2H4 + CO - k_f = 6.25 * exp((2) * logT - (956.161986695548) * invT); - qf[325] *= k_f; - qr[325] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[28] + g_RT[40])); - // reaction 316: A-C3H4 + C2H <=> C2H2 + C3H3 - k_f = 10000000; - qf[326] *= k_f; - qr[326] *= k_f * exp(-(g_RT[17] - g_RT[19] - g_RT[39] + g_RT[41])); - // reaction 317: C2H + P-C3H4 <=> C2H2 + C3H3 - k_f = 10000000; - qf[327] *= k_f; - qr[327] *= k_f * exp(-(g_RT[17] - g_RT[19] - g_RT[39] + g_RT[40])); - // reaction 318: OH + P-C3H4 <=> CH3 + HCCOH - k_f = 2.41 * exp((2) * logT - (6397.25257170898) * invT); - qf[328] *= k_f; - qr[328] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[30] + g_RT[40])); - // reaction 319: OH + P-C3H4 <=> CH2CO + CH3 - k_f = 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); - qf[329] *= k_f; - qr[329] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[18] + g_RT[40])); - // reaction 320: OH + P-C3H4 <=> C2H5 + CO - k_f = 1280 * exp((0.73) * logT - (1297.73036294382) * invT); - qf[330] *= k_f; - qr[330] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[29] + g_RT[40])); - // reaction 321: C2H3CHO + H => C2H3 + CO + H2 - k_f = 4090 * exp((1.16) * logT - (1209.93415126087) * invT); - qf[331] *= k_f; - qr[331] *= - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[27] + g_RT[44])) * (refCinv); - // reaction 322: C2H3CHO + O => C2H3 + CO + OH - k_f = 5840000 * exp(-(910.454816940505) * invT); - qf[332] *= k_f; - qr[332] *= - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[27] + g_RT[44])) * (refCinv); - // reaction 323: C2H3CHO + OH => C2H3 + CO + H2O - k_f = 289 * exp((1.35) * logT - (-791.38872164445) * invT); - qf[333] *= k_f; - qr[333] *= - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[27] + g_RT[44])) * (refCinv); - // reaction 324: C2H3CHO + HO2 => C2H3 + CO + H2O2 - k_f = 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); - qf[334] *= k_f; - qr[334] *= - k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[27] + g_RT[44])) * (refCinv); - // reaction 325: C2H3CHO + CH3 => C2H3 + CH4 + CO - k_f = 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); - qf[335] *= k_f; - qr[335] *= k_f * - exp(-(-g_RT[9] + g_RT[14] - g_RT[25] - g_RT[27] + g_RT[44])) * - (refCinv); - // reaction 326: A-C3H5 <=> T-C3H5 - k_f = 7.06e+56 * exp((-14.08) * logT - (38177.8356824395) * invT); - qf[336] *= k_f; - qr[336] *= k_f * exp(-(g_RT[45] - g_RT[52])); - // reaction 327: A-C3H5 <=> S-C3H5 - k_f = 5e+51 * exp((-13.02) * logT - (36886.118758652) * invT); - qf[337] *= k_f; - qr[337] *= k_f * exp(-(-g_RT[42] + g_RT[45])); - // reaction 328: T-C3H5 <=> S-C3H5 - k_f = 1.5e+48 * exp((-12.71) * logT - (27123.6651203739) * invT); - qf[338] *= k_f; - qr[338] *= k_f * exp(-(-g_RT[42] + g_RT[52])); - // reaction 329: A-C3H5 + H <=> A-C3H4 + H2 - k_f = 0.00956 * exp((2.8) * logT - (1656.14140099657) * invT); - qf[339] *= k_f; - qr[339] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[41] + g_RT[45])); - // reaction 330: A-C3H5 + OH <=> A-C3H4 + H2O - k_f = 6030000; - qf[340] *= k_f; - qr[340] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[41] + g_RT[45])); - // reaction 331: A-C3H5 + CH3 <=> A-C3H4 + CH4 - k_f = 486000 * exp((-0.32) * logT - (-66.1478307200304) * invT); - qf[341] *= k_f; - qr[341] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[41] + g_RT[45])); - // reaction 332: A-C3H5 + C2H3 <=> A-C3H4 + C2H4 - k_f = 2410000; - qf[342] *= k_f; - qr[342] *= k_f * exp(-(g_RT[27] - g_RT[28] - g_RT[41] + g_RT[45])); - // reaction 333: A-C3H5 + C2H5 <=> A-C3H4 + C2H6 - k_f = 964000 * exp(-(-66.1478307200304) * invT); - qf[343] *= k_f; - qr[343] *= k_f * exp(-(g_RT[29] - g_RT[36] - g_RT[41] + g_RT[45])); - // reaction 334: 2 A-C3H5 <=> A-C3H4 + C3H6 - k_f = 1000000; - qf[344] *= k_f; - qr[344] *= k_f * exp(-(-g_RT[38] - g_RT[41] + 2.000000 * g_RT[45])); - // reaction 335: A-C3H5 + O2 <=> A-C3H4 + HO2 - k_f = 0.0206 * exp((2.19) * logT - (8851.99378917098) * invT); - qf[345] *= k_f; - qr[345] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[41] + g_RT[45])); - // reaction 336: A-C3H5 + O2 <=> C2H3CHO + OH - k_f = 0.336 * exp((1.81) * logT - (9656.61207695944) * invT); - qf[346] *= k_f; - qr[346] *= k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[44] + g_RT[45])); - // reaction 337: A-C3H5 + O2 => C2H2 + CH2O + OH - k_f = 971000000000000 * exp((-2.7) * logT - (12570.7951424678) * invT); - qf[347] *= k_f; - qr[347] *= k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[15] - g_RT[19] + g_RT[45])) * - (refCinv); - // reaction 338: A-C3H5 + O2 <=> CH2CHO + CH2O - k_f = 3080 * exp((0.37) * logT - (8509.22272509144) * invT); - qf[348] *= k_f; - qr[348] *= k_f * exp(-(g_RT[1] - g_RT[15] - g_RT[31] + g_RT[45])); - // reaction 339: A-C3H5 + O <=> C3H5O - k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - qf[349] *= k_f; - qr[349] *= k_f * exp(-(g_RT[2] + g_RT[45] - g_RT[53])) * (refC); - // reaction 340: A-C3H5 + OH <=> C2H3CHO + H2 - k_f = 4.2e+26 * exp((-5.16) * logT - (15160.2424291991) * invT); - qf[350] *= k_f; - qr[350] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[44] + g_RT[45])); - // reaction 341: A-C3H5 + HCO <=> C3H6 + CO - k_f = 60000000; - qf[351] *= k_f; - qr[351] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[45])); - // reaction 342: A-C3H5 + HO2 <=> C3H6 + O2 - k_f = 2660000; - qf[352] *= k_f; - qr[352] *= k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[38] + g_RT[45])); - // reaction 343: A-C3H5 + HO2 <=> C3H5O + OH - k_f = 10600000000 * exp((-0.94) * logT - (1270.06854282453) * invT); - qf[353] *= k_f; - qr[353] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[45] - g_RT[53])); - // reaction 344: A-C3H5 + CH3O2 <=> C3H5O + CH3O - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[354] *= k_f; - qr[354] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[45] - g_RT[53])); - // reaction 345: H + T-C3H5 <=> H2 + P-C3H4 - k_f = 3340000; - qf[355] *= k_f; - qr[355] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[40] + g_RT[52])); - // reaction 346: O + T-C3H5 <=> CH2CO + CH3 - k_f = 60000000; - qf[356] *= k_f; - qr[356] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[18] + g_RT[52])); - // reaction 347: OH + T-C3H5 => CH2CO + CH3 + H - k_f = 5000000; - qf[357] *= k_f; - qr[357] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[14] - g_RT[18] + g_RT[52])) * - (refCinv); - // reaction 348: HO2 + T-C3H5 <=> CH2CO + CH3 + OH - k_f = 20000000; - qf[358] *= k_f; - qr[358] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[14] - g_RT[18] + g_RT[52])) * - (refCinv); - // reaction 349: HCO + T-C3H5 <=> C3H6 + CO - k_f = 90000000; - qf[359] *= k_f; - qr[359] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[52])); - // reaction 350: CH3 + T-C3H5 <=> CH4 + P-C3H4 - k_f = 100000; - qf[360] *= k_f; - qr[360] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[40] + g_RT[52])); - // reaction 351: H + S-C3H5 <=> H2 + P-C3H4 - k_f = 3340000; - qf[361] *= k_f; - qr[361] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[40] + g_RT[42])); - // reaction 352: O + S-C3H5 <=> C2H4 + HCO - k_f = 60000000; - qf[362] *= k_f; - qr[362] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[28] + g_RT[42])); - // reaction 353: OH + S-C3H5 => C2H4 + H + HCO - k_f = 5000000; - qf[363] *= k_f; - qr[363] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[10] - g_RT[28] + g_RT[42])) * - (refCinv); - // reaction 354: HO2 + S-C3H5 <=> C2H4 + HCO + OH - k_f = 20000000; - qf[364] *= k_f; - qr[364] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[10] - g_RT[28] + g_RT[42])) * - (refCinv); - // reaction 355: HCO + S-C3H5 <=> C3H6 + CO - k_f = 90000000; - qf[365] *= k_f; - qr[365] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[42])); - // reaction 356: CH3 + S-C3H5 <=> CH4 + P-C3H4 - k_f = 100000; - qf[366] *= k_f; - qr[366] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[40] + g_RT[42])); - // reaction 357: O2 + T-C3H5 <=> HO2 + P-C3H4 - k_f = 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); - qf[367] *= k_f; - qr[367] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[40] + g_RT[52])); - // reaction 358: O2 + S-C3H5 <=> HO2 + P-C3H4 - k_f = 0.67 * exp((1.61) * logT - (-193.637773001656) * invT); - qf[368] *= k_f; - qr[368] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[40] + g_RT[42])); - // reaction 359: O2 + T-C3H5 => CH2CO + CH3 + O - k_f = 303000 * exp((0.29) * logT - (6.0134391563664) * invT); - qf[369] *= k_f; - qr[369] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[14] - g_RT[18] + g_RT[52])) * - (refCinv); - // reaction 360: O2 + S-C3H5 => C2H3CHO + H + O - k_f = 303000 * exp((0.29) * logT - (6.0134391563664) * invT); - qf[370] *= k_f; - qr[370] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[2] + g_RT[42] - g_RT[44])) * - (refCinv); - // reaction 361: O2 + T-C3H5 => CH2O + CH3 + CO - k_f = 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); - qf[371] *= k_f; - qr[371] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[14] - g_RT[15] + g_RT[52])) * - (refCinv); - // reaction 362: O2 + S-C3H5 <=> CH3CHO + HCO - k_f = 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); - qf[372] *= k_f; - qr[372] *= k_f * exp(-(g_RT[1] - g_RT[10] - g_RT[32] + g_RT[42])); - // reaction 363: O2 + T-C3H5 <=> A-C3H4 + HO2 - k_f = 19.2 * exp((1.02) * logT - (-1023.51250524685) * invT); - qf[373] *= k_f; - qr[373] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[41] + g_RT[52])); - // reaction 364: C3H5O + O2 => C2H3CHO + HO2 - k_f = 1000000 * exp(-(3018.81690682915) * invT); - qf[374] *= k_f; - qr[374] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[44] + g_RT[53])); - // reaction 365: C3H5O <=> C2H3CHO + H - k_f = 100000000000000 * exp(-(14643.0765974182) * invT); - qf[375] *= k_f; - qr[375] *= k_f * exp(-(-g_RT[0] - g_RT[44] + g_RT[53])) * (refCinv); - // reaction 366: C3H5O => C2H3 + CH2O - k_f = 2030000000000 * exp((0.09) * logT - (11856.3834741915) * invT); - qf[376] *= k_f; - qr[376] *= k_f * exp(-(-g_RT[15] - g_RT[27] + g_RT[53])) * (refCinv); - // reaction 367: C3H6 + H <=> C2H4 + CH3 - k_f = 8e+15 * exp((-2.39) * logT - (5626.30954319617) * invT); - qf[377] *= k_f; - qr[377] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[28] + g_RT[38])); - // reaction 368: C3H6 + O <=> CH2CHO + CH3 - k_f = 120 * exp((1.6) * logT - (164.773265051097) * invT); - qf[378] *= k_f; - qr[378] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[31] + g_RT[38])); - // reaction 369: C3H6 + O <=> C2H5 + HCO - k_f = 35 * exp((1.6) * logT - (-489.504011661541) * invT); - qf[379] *= k_f; - qr[379] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[29] + g_RT[38])); - // reaction 370: C3H6 + H <=> A-C3H5 + H2 - k_f = 0.66 * exp((2.54) * logT - (3400.07901367609) * invT); - qf[380] *= k_f; - qr[380] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[38] - g_RT[45])); - // reaction 371: C3H6 + O <=> A-C3H5 + OH - k_f = 0.0965 * exp((2.68) * logT - (1870.22486712987) * invT); - qf[381] *= k_f; - qr[381] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[38] - g_RT[45])); - // reaction 372: C3H6 + OH <=> A-C3H5 + H2O - k_f = 200 * exp((1.46) * logT - (270.609794203146) * invT); - qf[382] *= k_f; - qr[382] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[38] - g_RT[45])); - // reaction 373: C3H6 + HO2 <=> A-C3H5 + H2O2 - k_f = 0.0096 * exp((2.6) * logT - (6999.8092395102) * invT); - qf[383] *= k_f; - qr[383] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[38] - g_RT[45])); - // reaction 374: C3H6 + CH3 <=> A-C3H5 + CH4 - k_f = 4.52e-07 * exp((3.65) * logT - (3599.73022583411) * invT); - qf[384] *= k_f; - qr[384] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[38] - g_RT[45])); - // reaction 375: C3H6 + H <=> H2 + T-C3H5 - k_f = 0.4 * exp((2.5) * logT - (4926.32509672849) * invT); - qf[385] *= k_f; - qr[385] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[38] - g_RT[52])); - // reaction 376: C3H6 + O <=> OH + T-C3H5 - k_f = 60000 * exp((0.7) * logT - (3839.07013642415) * invT); - qf[386] *= k_f; - qr[386] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[38] - g_RT[52])); - // reaction 377: C3H6 + OH <=> H2O + T-C3H5 - k_f = 1.1 * exp((2) * logT - (730.046610082855) * invT); - qf[387] *= k_f; - qr[387] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[38] - g_RT[52])); - // reaction 378: C3H6 + CH3 <=> CH4 + T-C3H5 - k_f = 8.4e-07 * exp((3.5) * logT - (5868.05482944876) * invT); - qf[388] *= k_f; - qr[388] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[38] - g_RT[52])); - // reaction 379: C3H6 + H <=> H2 + S-C3H5 - k_f = 0.665 * exp((2.53) * logT - (6159.11031678355) * invT); - qf[389] *= k_f; - qr[389] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[38] - g_RT[42])); - // reaction 380: C3H6 + O <=> OH + S-C3H5 - k_f = 121000 * exp((0.7) * logT - (4508.98738711) * invT); - qf[390] *= k_f; - qr[390] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[38] - g_RT[42])); - // reaction 381: C3H6 + OH <=> H2O + S-C3H5 - k_f = 6.55e-08 * exp((4.2) * logT - (-432.977683591697) * invT); - qf[391] *= k_f; - qr[391] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[38] - g_RT[42])); - // reaction 382: C3H6 + CH3 <=> CH4 + S-C3H5 - k_f = 0.114 * exp((2) * logT - (4629.25617023733) * invT); - qf[392] *= k_f; - qr[392] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[38] - g_RT[42])); - // reaction 383: C4H + O2 <=> C2H + 2 CO - k_f = 10000000 * exp(-(-380.059419015673) * invT); - qf[393] *= k_f; - qr[393] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[17] + g_RT[54])) * - (refCinv); - // reaction 384: C4H + H <=> C4H2 - k_f = 60000000; - qf[394] *= k_f; - qr[394] *= k_f * exp(-(g_RT[0] - g_RT[50] + g_RT[54])) * (refC); - // reaction 385: C4H2 + H <=> C4H + H2 - k_f = 3200 * exp((1.8) * logT - (15150.6209265489) * invT); - qf[395] *= k_f; - qr[395] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[50] - g_RT[54])); - // reaction 386: C4H2 + H2 <=> C4H4 - k_f = 400000000 * exp(-(27123.6651203739) * invT); - qf[396] *= k_f; - qr[396] *= k_f * exp(-(g_RT[4] - g_RT[47] + g_RT[50])) * (refC); - // reaction 387: 2 C4H2 => C8H2 + 2 H - k_f = 151000000 * exp(-(28179.6501970651) * invT); - qf[397] *= k_f; - qr[397] *= k_f * - exp(-(-2.000000 * g_RT[0] + 2.000000 * g_RT[50] - g_RT[55])) * - (refCinv); - // reaction 388: 2 C4H2 <=> C8H2 + H2 - k_f = 15100000 * exp(-(21487.7340745275) * invT); - qf[398] *= k_f; - qr[398] *= k_f * exp(-(-g_RT[4] + 2.000000 * g_RT[50] - g_RT[55])); - // reaction 389: C4H2 + O2 <=> 2 HCCO - k_f = 9560000 * exp(-(15649.7514730273) * invT); - qf[399] *= k_f; - qr[399] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[16] + g_RT[50])); - // reaction 390: C4H2 + O <=> C3H2 + CO - k_f = 20.6 * exp((2) * logT - (956.161986695548) * invT); - qf[400] *= k_f; - qr[400] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[48] + g_RT[50])); - // reaction 391: C4H2 + H (+M) <=> I-C4H3 (+M) - k_f = 43100 * exp((1.16) * logT - (881.590308989946) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 2.3e+33 * exp(-8.1 * logT - (1261.64972800562) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.9252) * exp(-T * 1) + 0.0748 * exp(-T * -0.00023719165085389) + 0.0); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[29] *= Corr * k_f; - qr[29] *= Corr * k_f * exp(-(g_RT[0] + g_RT[50] - g_RT[51])) * (refC); - // reaction 392: C4H2 + H <=> N-C4H3 - k_f = 1.37e+33 * exp((-7.87) * logT - (7770.75226802301) * invT); - qf[401] *= k_f; - qr[401] *= k_f * exp(-(g_RT[0] - g_RT[43] + g_RT[50])) * (refC); - // reaction 393: C4H2 + OH <=> C4H + H2O - k_f = 9150 * exp((1.03) * logT - (10943.5182494218) * invT); - qf[402] *= k_f; - qr[402] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[50] - g_RT[54])); - // reaction 394: C4H2 + OH <=> C3H3 + CO - k_f = 3300000 * exp((-0.25) * logT - (1195.50189728559) * invT); - qf[403] *= k_f; - qr[403] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[39] + g_RT[50])); - // reaction 395: N-C4H3 <=> I-C4H3 - k_f = 4.1e+43 * exp((-9.5) * logT - (26670.2417436506) * invT); - qf[404] *= k_f; - qr[404] *= k_f * exp(-(g_RT[43] - g_RT[51])); - // reaction 396: H + N-C4H3 <=> H + I-C4H3 - k_f = 250000000000000 * exp((-1.67) * logT - (5435.07714585706) * invT); - qf[405] *= k_f; - qr[405] *= k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[43] - g_RT[51])); - // reaction 397: H + N-C4H3 <=> C4H4 - k_f = 2e+41 * exp((-10.26) * logT - (6576.45305856869) * invT); - qf[406] *= k_f; - qr[406] *= k_f * exp(-(g_RT[0] + g_RT[43] - g_RT[47])) * (refC); - // reaction 398: H + I-C4H3 <=> C4H4 - k_f = 3.4e+37 * exp((-9.01) * logT - (6098.97592521989) * invT); - qf[407] *= k_f; - qr[407] *= k_f * exp(-(g_RT[0] - g_RT[47] + g_RT[51])) * (refC); - // reaction 399: H + N-C4H3 <=> 2 C2H2 - k_f = 6.3e+19 * exp((-3.34) * logT - (5036.97740937229) * invT); - qf[408] *= k_f; - qr[408] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[19] + g_RT[43])); - // reaction 400: H + I-C4H3 <=> 2 C2H2 - k_f = 2.8e+17 * exp((-2.55) * logT - (5424.2529553756) * invT); - qf[409] *= k_f; - qr[409] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[19] + g_RT[51])); - // reaction 401: H + N-C4H3 <=> C4H2 + H2 - k_f = 15000000; - qf[410] *= k_f; - qr[410] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[43] - g_RT[50])); - // reaction 402: H + I-C4H3 <=> C4H2 + H2 - k_f = 30000000; - qf[411] *= k_f; - qr[411] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[50] + g_RT[51])); - // reaction 403: N-C4H3 + OH <=> C4H2 + H2O - k_f = 2500000; - qf[412] *= k_f; - qr[412] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[43] - g_RT[50])); - // reaction 404: I-C4H3 + OH <=> C4H2 + H2O - k_f = 5000000; - qf[413] *= k_f; - qr[413] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[50] + g_RT[51])); - // reaction 405: N-C4H3 + O2 <=> C4H2 + HO2 - k_f = 0.67 * exp((1.61) * logT - (-193.637773001656) * invT); - qf[414] *= k_f; - qr[414] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[43] - g_RT[50])); - // reaction 406: I-C4H3 + O2 <=> C4H2 + HO2 - k_f = 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); - qf[415] *= k_f; - qr[415] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[50] + g_RT[51])); - // reaction 407: I-C4H3 + O <=> C2H + CH2CO - k_f = 20000000; - qf[416] *= k_f; - qr[416] *= k_f * exp(-(g_RT[2] - g_RT[17] - g_RT[18] + g_RT[51])); - // reaction 408: I-C4H3 + O2 <=> CH2CO + HCCO - k_f = 163000 * exp(-(-905.644065615412) * invT); - qf[417] *= k_f; - qr[417] *= k_f * exp(-(g_RT[1] - g_RT[16] - g_RT[18] + g_RT[51])); - // reaction 409: I-C4H3 + O2 <=> C2H2 + CO + HCO - k_f = 0.17 * exp((1.7) * logT - (755.308086706252) * invT); - qf[418] *= k_f; - qr[418] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[10] - g_RT[19] + g_RT[51])) * - (refCinv); - // reaction 410: C4H4 + H <=> H2 + N-C4H3 - k_f = 0.127 * exp((2.75) * logT - (5862.04139029239) * invT); - qf[419] *= k_f; - qr[419] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[43] + g_RT[47])); - // reaction 411: C4H4 + H <=> H2 + I-C4H3 - k_f = 0.0635 * exp((2.75) * logT - (5862.04139029239) * invT); - qf[420] *= k_f; - qr[420] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[47] - g_RT[51])); - // reaction 412: C4H4 + OH <=> H2O + N-C4H3 - k_f = 6.55e-08 * exp((4.2) * logT - (-432.977683591697) * invT); - qf[421] *= k_f; - qr[421] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[43] + g_RT[47])); - // reaction 413: C4H4 + OH <=> H2O + I-C4H3 - k_f = 3.28e-08 * exp((4.2) * logT - (-432.977683591697) * invT); - qf[422] *= k_f; - qr[422] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[47] - g_RT[51])); - // reaction 414: C4H4 + CH3 <=> CH4 + N-C4H3 - k_f = 0.114 * exp((2) * logT - (4629.25617023733) * invT); - qf[423] *= k_f; - qr[423] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[43] + g_RT[47])); - // reaction 415: C4H4 + CH3 <=> CH4 + I-C4H3 - k_f = 0.0568 * exp((2) * logT - (4629.25617023733) * invT); - qf[424] *= k_f; - qr[424] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[47] - g_RT[51])); - // reaction 416: C4H4 + O <=> A-C3H4 + CO - k_f = 6.25 * exp((2) * logT - (956.161986695548) * invT); - qf[425] *= k_f; - qr[425] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[41] + g_RT[47])); - // reaction 417: C4H4 + O <=> C3H2 + CH2O - k_f = 0.0358 * exp((2.47) * logT - (467.855630698622) * invT); - qf[426] *= k_f; - qr[426] *= k_f * exp(-(g_RT[2] - g_RT[15] + g_RT[47] - g_RT[48])); - // reaction 418: C4H4 + O <=> C3H3 + HCO - k_f = 195 * exp((1.36) * logT - (446.207249735703) * invT); - qf[427] *= k_f; - qr[427] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[39] + g_RT[47])); - // reaction 419: C2H + C4H2 <=> C6H2 + H - k_f = 78000000; - qf[428] *= k_f; - qr[428] *= k_f * exp(-(-g_RT[0] + g_RT[17] + g_RT[50] - g_RT[56])); - // reaction 420: C2H2 + C4H <=> C6H2 + H - k_f = 78000000; - qf[429] *= k_f; - qr[429] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[54] - g_RT[56])); - // reaction 421: C2H + C6H2 <=> C8H2 + H - k_f = 78000000; - qf[430] *= k_f; - qr[430] *= k_f * exp(-(-g_RT[0] + g_RT[17] - g_RT[55] + g_RT[56])); - // reaction 422: C4H + C4H2 <=> C8H2 + H - k_f = 78000000; - qf[431] *= k_f; - qr[431] *= k_f * exp(-(-g_RT[0] + g_RT[50] + g_RT[54] - g_RT[55])); - // reaction 423: C2H4 + H2C2 <=> C4H6 - k_f = 1000000; - qf[432] *= k_f; - qr[432] *= k_f * exp(-(g_RT[28] + g_RT[33] - g_RT[57])) * (refC); - // reaction 424: C2H2 + H2C2 <=> C4H4 - k_f = 190000000; - qf[433] *= k_f; - qr[433] *= k_f * exp(-(g_RT[19] + g_RT[33] - g_RT[47])) * (refC); - // reaction 425: C2H2 + C2H3 <=> N-C4H5 - k_f = 1320000 * exp((0.16) * logT - (4183.04892050163) * invT); - qf[434] *= k_f; - qr[434] *= k_f * exp(-(g_RT[19] + g_RT[27] - g_RT[58])) * (refC); - // reaction 426: 2 C2H3 <=> C4H6 - k_f = 84300000; - qf[435] *= k_f; - qr[435] *= k_f * exp(-(2.000000 * g_RT[27] - g_RT[57])) * (refC); - // reaction 427: 2 C2H3 <=> H + I-C4H5 - k_f = 1.2e+16 * exp((-2.44) * logT - (6871.12164156396) * invT); - qf[436] *= k_f; - qr[436] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[27] - g_RT[59])); - // reaction 428: 2 C2H3 <=> H + N-C4H5 - k_f = 240000000000000 * exp((-2.04) * logT - (7731.06356959099) * invT); - qf[437] *= k_f; - qr[437] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[27] - g_RT[58])); - // reaction 429: 2 C2H3 <=> C2H2 + C2H4 - k_f = 960000; - qf[438] *= k_f; - qr[438] *= k_f * exp(-(-g_RT[19] + 2.000000 * g_RT[27] - g_RT[28])); - // reaction 430: C3H3 + CH3 (+M) <=> C4H6 (+M) - k_f = 1500000; - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 2.6e+45 * exp(-11.94 * logT - (4917.90628190958) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.825) * exp(-T * 0.000745934656124124) + - 0.175 * exp(-T * 1.66666666666667e-05) + exp(-9769.8 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[30] *= Corr * k_f; - qr[30] *= Corr * k_f * exp(-(g_RT[14] + g_RT[39] - g_RT[57])) * (refC); - // reaction 431: C2H3 + C3H6 <=> C4H6 + CH3 - k_f = 723000 * exp(-(2516.0833290236) * invT); - qf[439] *= k_f; - qr[439] *= k_f * exp(-(-g_RT[14] + g_RT[27] + g_RT[38] - g_RT[57])); - // reaction 432: C4H6 <=> H + I-C4H5 - k_f = 5.7e+36 * exp((-6.27) * logT - (56538.5109453233) * invT); - qf[440] *= k_f; - qr[440] *= k_f * exp(-(-g_RT[0] + g_RT[57] - g_RT[59])) * (refCinv); - // reaction 433: C4H6 <=> H + N-C4H5 - k_f = 5.3e+44 * exp((-8.62) * logT - (62202.1038112889) * invT); - qf[441] *= k_f; - qr[441] *= k_f * exp(-(-g_RT[0] + g_RT[57] - g_RT[58])) * (refCinv); - // reaction 434: C4H6 <=> C4H4 + H2 - k_f = 2.5e+15 * exp(-(47654.0395525413) * invT); - qf[442] *= k_f; - qr[442] *= k_f * exp(-(-g_RT[4] - g_RT[47] + g_RT[57])) * (refCinv); - // reaction 435: CH3 + P-C3H4 <=> C4H6 + H - k_f = 89.4 * exp((1.14) * logT - (6230.07393099533) * invT); - qf[443] *= k_f; - qr[443] *= k_f * exp(-(-g_RT[0] + g_RT[14] + g_RT[40] - g_RT[57])); - // reaction 436: A-C3H4 + CH3 <=> C4H6 + H - k_f = 283 * exp((1.06) * logT - (5616.68804054598) * invT); - qf[444] *= k_f; - qr[444] *= k_f * exp(-(-g_RT[0] + g_RT[14] + g_RT[41] - g_RT[57])); - // reaction 437: C4H6 + H <=> H2 + N-C4H5 - k_f = 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); - qf[445] *= k_f; - qr[445] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[57] - g_RT[58])); - // reaction 438: C4H6 + H <=> H2 + I-C4H5 - k_f = 0.665 * exp((2.53) * logT - (4649.70186336898) * invT); - qf[446] *= k_f; - qr[446] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[57] - g_RT[59])); - // reaction 439: N-C4H5 + OH <=> C4H6 + O - k_f = 220000; - qf[447] *= k_f; - qr[447] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[57] + g_RT[58])); - // reaction 440: C4H6 + O <=> I-C4H5 + OH - k_f = 7.5 * exp((1.9) * logT - (1882.25174544261) * invT); - qf[448] *= k_f; - qr[448] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[57] - g_RT[59])); - // reaction 441: C4H6 + OH <=> H2O + N-C4H5 - k_f = 6.2 * exp((2) * logT - (1725.89729521042) * invT); - qf[449] *= k_f; - qr[449] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[57] - g_RT[58])); - // reaction 442: C4H6 + OH <=> H2O + I-C4H5 - k_f = 3.1 * exp((2) * logT - (216.488841795848) * invT); - qf[450] *= k_f; - qr[450] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[57] - g_RT[59])); - // reaction 443: C4H6 + CH3 <=> CH4 + N-C4H5 - k_f = 200000000 * exp(-(11490.7563091511) * invT); - qf[451] *= k_f; - qr[451] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[57] - g_RT[58])); - // reaction 444: C4H6 + CH3 <=> CH4 + I-C4H5 - k_f = 100000000 * exp(-(9963.30753826744) * invT); - qf[452] *= k_f; - qr[452] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[57] - g_RT[59])); - // reaction 445: C2H3 + C4H6 <=> C2H4 + N-C4H5 - k_f = 50000000 * exp(-(11490.7563091511) * invT); - qf[453] *= k_f; - qr[453] *= k_f * exp(-(g_RT[27] - g_RT[28] + g_RT[57] - g_RT[58])); - // reaction 446: C2H3 + C4H6 <=> C2H4 + I-C4H5 - k_f = 25000000 * exp(-(9963.30753826744) * invT); - qf[454] *= k_f; - qr[454] *= k_f * exp(-(g_RT[27] - g_RT[28] + g_RT[57] - g_RT[59])); - // reaction 447: C4H6 + O => A-C3H5 + CO + H - k_f = 7660 * exp((0.88) * logT - (573.697192017329) * invT); - qf[455] *= k_f; - qr[455] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[9] - g_RT[45] + g_RT[57])) * - (refCinv); - // reaction 448: C4H6 + O <=> CH2O + P-C3H4 - k_f = 0.0715 * exp((2.47) * logT - (467.855630698622) * invT); - qf[456] *= k_f; - qr[456] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[40] + g_RT[57])); - // reaction 449: C4H6 + O <=> A-C3H5 + HCO - k_f = 389 * exp((1.36) * logT - (446.207249735703) * invT); - qf[457] *= k_f; - qr[457] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[45] + g_RT[57])); - // reaction 450: C4H6 + OH <=> A-C3H5 + CH2O - k_f = 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - qf[458] *= k_f; - qr[458] *= k_f * exp(-(g_RT[3] - g_RT[15] - g_RT[45] + g_RT[57])); - // reaction 451: C4H4 + H <=> N-C4H5 - k_f = 1.3e+45 * exp((-11.92) * logT - (8303.55807377705) * invT); - qf[459] *= k_f; - qr[459] *= k_f * exp(-(g_RT[0] + g_RT[47] - g_RT[58])) * (refC); - // reaction 452: C4H4 + H <=> I-C4H5 - k_f = 4.9e+45 * exp((-11.92) * logT - (8907.31742940955) * invT); - qf[460] *= k_f; - qr[460] *= k_f * exp(-(g_RT[0] + g_RT[47] - g_RT[59])) * (refC); - // reaction 453: N-C4H5 <=> I-C4H5 - k_f = 1.5e+67 * exp((-16.89) * logT - (29743.1846350537) * invT); - qf[461] *= k_f; - qr[461] *= k_f * exp(-(g_RT[58] - g_RT[59])); - // reaction 454: H + N-C4H5 <=> H + I-C4H5 - k_f = 3.1e+20 * exp((-3.35) * logT - (8767.80564098185) * invT); - qf[462] *= k_f; - qr[462] *= k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[58] - g_RT[59])); - // reaction 455: H + N-C4H5 <=> C4H4 + H2 - k_f = 15000000; - qf[463] *= k_f; - qr[463] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[47] + g_RT[58])); - // reaction 456: N-C4H5 + OH <=> C4H4 + H2O - k_f = 2000000; - qf[464] *= k_f; - qr[464] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[47] + g_RT[58])); - // reaction 457: HCO + N-C4H5 <=> C4H6 + CO - k_f = 5000000; - qf[465] *= k_f; - qr[465] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[57] + g_RT[58])); - // reaction 458: H2O2 + N-C4H5 <=> C4H6 + HO2 - k_f = 12100 * exp(-(-299.474302153705) * invT); - qf[466] *= k_f; - qr[466] *= k_f * exp(-(-g_RT[7] + g_RT[8] - g_RT[57] + g_RT[58])); - // reaction 459: HO2 + N-C4H5 <=> C4H6 + O2 - k_f = 600000; - qf[467] *= k_f; - qr[467] *= k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[57] + g_RT[58])); - // reaction 460: N-C4H5 + O <=> A-C3H5 + CO - k_f = 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); - qf[468] *= k_f; - qr[468] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[45] + g_RT[58])); - // reaction 461: N-C4H5 + O2 <=> C4H4 + HO2 - k_f = 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); - qf[469] *= k_f; - qr[469] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[47] + g_RT[58])); - // reaction 462: N-C4H5 + O2 => A-C3H5 + CO + O - k_f = 303000 * exp((0.29) * logT - (6.0134391563664) * invT); - qf[470] *= k_f; - qr[470] *= - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[9] - g_RT[45] + g_RT[58])) * (refCinv); - // reaction 463: N-C4H5 + O2 <=> C2H3CHO + HCO - k_f = 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); - qf[471] *= k_f; - qr[471] *= k_f * exp(-(g_RT[1] - g_RT[10] - g_RT[44] + g_RT[58])); - // reaction 464: H + I-C4H5 <=> C4H4 + H2 - k_f = 30000000; - qf[472] *= k_f; - qr[472] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[47] + g_RT[59])); - // reaction 465: H + I-C4H5 <=> C3H3 + CH3 - k_f = 20000000 * exp(-(1006.67487560903) * invT); - qf[473] *= k_f; - qr[473] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[39] + g_RT[59])); - // reaction 466: I-C4H5 + OH <=> C4H4 + H2O - k_f = 4000000; - qf[474] *= k_f; - qr[474] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[47] + g_RT[59])); - // reaction 467: HCO + I-C4H5 <=> C4H6 + CO - k_f = 5000000; - qf[475] *= k_f; - qr[475] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[57] + g_RT[59])); - // reaction 468: HO2 + I-C4H5 <=> C4H6 + O2 - k_f = 600000; - qf[476] *= k_f; - qr[476] *= k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[57] + g_RT[59])); - // reaction 469: H2O2 + I-C4H5 <=> C4H6 + HO2 - k_f = 12100 * exp(-(-299.474302153705) * invT); - qf[477] *= k_f; - qr[477] *= k_f * exp(-(-g_RT[7] + g_RT[8] - g_RT[57] + g_RT[59])); - // reaction 470: I-C4H5 + O2 <=> CH2CHO + CH2CO - k_f = 21600 * exp(-(1258.0416645118) * invT); - qf[478] *= k_f; - qr[478] *= k_f * exp(-(g_RT[1] - g_RT[18] - g_RT[31] + g_RT[59])); - // reaction 471: I-C4H5 + O <=> C3H3 + CH2O - k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - qf[479] *= k_f; - qr[479] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[39] + g_RT[59])); - // reaction 472: C2H3 + N-C4H5 <=> A1 + H2 - k_f = 1.84e-19 * exp((7.07) * logT - (-1817.30660255385) * invT); - qf[480] *= k_f; - qr[480] *= k_f * exp(-(-g_RT[4] + g_RT[27] + g_RT[58] - g_RT[60])); - // reaction 473: N-C7H16 => C2H5 + C5H11 - k_f = 8.1e+77 * exp((-17.62) * logT - (60586.8537965557) * invT); - qf[481] *= k_f; - qr[481] *= k_f * exp(-(-g_RT[29] + g_RT[61] - g_RT[62])) * (refCinv); - // reaction 474: N-C7H16 => N-C3H7 + P-C4H9 - k_f = 1.42e+78 * exp((-17.71) * logT - (60738.3974954627) * invT); - qf[482] *= k_f; - qr[482] *= k_f * exp(-(-g_RT[35] + g_RT[61] - g_RT[63])) * (refCinv); - // reaction 475: H + N-C7H16 => C7H15 + H2 - k_f = 1.75 * exp((2.6) * logT - (2194.95561374032) * invT); - qf[483] *= k_f; - qr[483] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[61] - g_RT[64])); - // reaction 476: N-C7H16 + O => C7H15 + OH - k_f = 0.172 * exp((2.81) * logT - (1137.76784921781) * invT); - qf[484] *= k_f; - qr[484] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[61] - g_RT[64])); - // reaction 477: N-C7H16 + OH => C7H15 + H2O - k_f = 740 * exp((1.5) * logT - (129.895317944172) * invT); - qf[485] *= k_f; - qr[485] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[61] - g_RT[64])); - // reaction 478: N-C7H16 + O2 => C7H15 + HO2 - k_f = 28900000 * exp((0.2) * logT - (25216.1569304746) * invT); - qf[486] *= k_f; - qr[486] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[61] - g_RT[64])); - // reaction 479: HO2 + N-C7H16 => C7H15 + H2O2 - k_f = 7570000 * exp((0.21) * logT - (8873.6421701339) * invT); - qf[487] *= k_f; - qr[487] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[61] - g_RT[64])); - // reaction 480: C7H15 + H => N-C7H16 - k_f = 1.21e+75 * exp((-19.78) * logT - (19636.7572448647) * invT); - qf[488] *= k_f; - qr[488] *= k_f * exp(-(g_RT[0] - g_RT[61] + g_RT[64])) * (refC); - // reaction 481: C7H15 + HO2 => N-C7H16 + O2 - k_f = 116 * exp((0.98) * logT - (-769.740340681532) * invT); - qf[489] *= k_f; - qr[489] *= k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[61] + g_RT[64])); - // reaction 482: C7H15 => C2H4 + C5H11 - k_f = 1890000000000 * exp((0.02) * logT - (13981.583193718) * invT); - qf[490] *= k_f; - qr[490] *= k_f * exp(-(-g_RT[28] - g_RT[62] + g_RT[64])) * (refCinv); - // reaction 483: C7H15 => C3H6 + P-C4H9 - k_f = 7.73e+18 * exp((-1.75) * logT - (16089.9452836066) * invT); - qf[491] *= k_f; - qr[491] *= k_f * exp(-(-g_RT[38] - g_RT[63] + g_RT[64])) * (refCinv); - // reaction 484: C7H15 => N-C3H7 + P-C4H8 - k_f = 2.53e+18 * exp((-1.65) * logT - (15943.2123360246) * invT); - qf[492] *= k_f; - qr[492] *= k_f * exp(-(-g_RT[35] + g_RT[64] - g_RT[65])) * (refCinv); - // reaction 485: C7H15 => C2H5 + C5H10 - k_f = 2.49e+16 * exp((-1.18) * logT - (14853.5520000577) * invT); - qf[493] *= k_f; - qr[493] *= k_f * exp(-(-g_RT[29] + g_RT[64] - g_RT[66])) * (refCinv); - // reaction 486: C7H15 => C7H14 + H - k_f = 1.41e+15 * exp((-0.53) * logT - (18824.9228300886) * invT); - qf[494] *= k_f; - qr[494] *= k_f * exp(-(-g_RT[0] + g_RT[64] - g_RT[67])) * (refCinv); - // reaction 487: C7H14 + H => C7H15 - k_f = 666000 * exp((0.45) * logT - (1013.89100259667) * invT); - qf[495] *= k_f; - qr[495] *= k_f * exp(-(g_RT[0] - g_RT[64] + g_RT[67])) * (refC); - // reaction 488: C7H15 + HO2 => C7H15O + OH - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[496] *= k_f; - qr[496] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[64] - g_RT[68])); - // reaction 489: C7H15 + CH3O2 => C7H15O + CH3O - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[497] *= k_f; - qr[497] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[64] - g_RT[68])); - // reaction 490: C7H15O => C3H7CHO + N-C3H7 - k_f = 6.18e+16 * exp((-1.36) * logT - (9318.64673203833) * invT); - qf[498] *= k_f; - qr[498] *= k_f * exp(-(-g_RT[35] + g_RT[68] - g_RT[69])) * (refCinv); - // reaction 491: C7H15O => C2H5 + HCO + P-C4H9 - k_f = 2.23e+15 * exp((-0.7) * logT - (9363.1512139621) * invT); - qf[499] *= k_f; - qr[499] *= k_f * exp(-(-g_RT[10] - g_RT[29] - g_RT[63] + g_RT[68])) * - ((refCinv * refCinv)); - // reaction 492: C7H15O => C5H11 + CH3CHO - k_f = 8.92e+19 * exp((-2.03) * logT - (10569.4722695625) * invT); - qf[500] *= k_f; - qr[500] *= k_f * exp(-(-g_RT[32] - g_RT[62] + g_RT[68])) * (refCinv); - // reaction 493: C7H14 => C4H7 + N-C3H7 - k_f = 1.19e+22 * exp((-1.87) * logT - (37044.8785845468) * invT); - qf[501] *= k_f; - qr[501] *= k_f * exp(-(-g_RT[35] + g_RT[67] - g_RT[70])) * (refCinv); - // reaction 494: C7H14 => A-C3H5 + P-C4H9 - k_f = 1080 * exp((3.77) * logT - (33487.2424328072) * invT); - qf[502] *= k_f; - qr[502] *= k_f * exp(-(-g_RT[45] - g_RT[63] + g_RT[67])) * (refCinv); - // reaction 495: C7H14 + H <=> C7H13 + H2 - k_f = 37000000 * exp(-(1962.83183013792) * invT); - qf[503] *= k_f; - qr[503] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[67] - g_RT[71])); - // reaction 496: C7H14 + OH => C7H13 + H2O - k_f = 30000000 * exp(-(619.399329605713) * invT); - qf[504] *= k_f; - qr[504] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[67] - g_RT[71])); - // reaction 497: C7H14 + OH => C5H11 + CH3CHO - k_f = 9.87e+16 * exp((-3.62) * logT - (1461.30094016364) * invT); - qf[505] *= k_f; - qr[505] *= k_f * exp(-(g_RT[3] - g_RT[32] - g_RT[62] + g_RT[67])); - // reaction 498: C7H14 + OH => C2H5 + HCO + P-C4H9 - k_f = 20700000000 * exp((-1.65) * logT - (-917.670943928145) * invT); - qf[506] *= k_f; - qr[506] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[29] - g_RT[63] + g_RT[67])) * - (refCinv); - // reaction 499: C7H13 => A-C3H5 + P-C4H8 - k_f = 25000000000000 * exp(-(22644.7499612124) * invT); - qf[507] *= k_f; - qr[507] *= k_f * exp(-(-g_RT[45] - g_RT[65] + g_RT[71])) * (refCinv); - // reaction 500: C7H13 => C3H6 + C4H7 - k_f = 25000000000000 * exp(-(22644.7499612124) * invT); - qf[508] *= k_f; - qr[508] *= k_f * exp(-(-g_RT[38] - g_RT[70] + g_RT[71])) * (refCinv); - // reaction 501: C5H11 => C2H4 + N-C3H7 - k_f = 7.46e+21 * exp((-2.61) * logT - (16116.4044158946) * invT); - qf[509] *= k_f; - qr[509] *= k_f * exp(-(-g_RT[28] - g_RT[35] + g_RT[62])) * (refCinv); - // reaction 502: C5H11 => C5H10 + H - k_f = 846000000000000 * exp((-0.47) * logT - (18929.5566714094) * invT); - qf[510] *= k_f; - qr[510] *= k_f * exp(-(-g_RT[0] + g_RT[62] - g_RT[66])) * (refCinv); - // reaction 503: C5H10 + H => C5H11 - k_f = 7100000 * exp((0.12) * logT - (734.862393574606) * invT); - qf[511] *= k_f; - qr[511] *= k_f * exp(-(g_RT[0] - g_RT[62] + g_RT[66])) * (refC); - // reaction 504: C5H11 => C2H5 + C3H6 - k_f = 3.15e-19 * exp((8.84) * logT - (3575.67646920865) * invT); - qf[512] *= k_f; - qr[512] *= k_f * exp(-(-g_RT[29] - g_RT[38] + g_RT[62])) * (refCinv); - // reaction 505: C5H10 => A-C3H5 + C2H5 - k_f = 9.17e+20 * exp((-1.63) * logT - (37232.5029183921) * invT); - qf[513] *= k_f; - qr[513] *= k_f * exp(-(-g_RT[29] - g_RT[45] + g_RT[66])) * (refCinv); - // reaction 506: C5H10 + H => C5H9 + H2 - k_f = 28000000 * exp(-(2013.34975121805) * invT); - qf[514] *= k_f; - qr[514] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[66] - g_RT[72])); - // reaction 507: C5H10 + O => C5H9 + OH - k_f = 0.254 * exp((2.56) * logT - (-568.886440692236) * invT); - qf[515] *= k_f; - qr[515] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[66] - g_RT[72])); - // reaction 508: C5H10 + OH => C5H9 + H2O - k_f = 5.12 * exp((2) * logT - (-150.341011075818) * invT); - qf[516] *= k_f; - qr[516] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[66] - g_RT[72])); - // reaction 509: C5H9 => A-C3H5 + C2H4 - k_f = 25000000000000 * exp(-(22644.7499612124) * invT); - qf[517] *= k_f; - qr[517] *= k_f * exp(-(-g_RT[28] - g_RT[45] + g_RT[72])) * (refCinv); - // reaction 510: C5H9 => C4H6 + CH3 - k_f = 1.34e+15 * exp((-0.52) * logT - (19283.156958137) * invT); - qf[518] *= k_f; - qr[518] *= k_f * exp(-(-g_RT[14] - g_RT[57] + g_RT[72])) * (refCinv); - // reaction 511: P-C4H9 => H + P-C4H8 - k_f = 8.61e+17 * exp((-1.4) * logT - (19580.2258846282) * invT); - qf[519] *= k_f; - qr[519] *= k_f * exp(-(-g_RT[0] + g_RT[63] - g_RT[65])) * (refCinv); - // reaction 512: H + P-C4H8 => P-C4H9 - k_f = 7680000 * exp((0.11) * logT - (744.483896224792) * invT); - qf[520] *= k_f; - qr[520] *= k_f * exp(-(g_RT[0] - g_RT[63] + g_RT[65])) * (refC); - // reaction 513: P-C4H9 => C2H4 + C2H5 - k_f = 839000000000000 * exp((-0.64) * logT - (13538.9840074761) * invT); - qf[521] *= k_f; - qr[521] *= k_f * exp(-(-g_RT[28] - g_RT[29] + g_RT[63])) * (refCinv); - // reaction 514: P-C4H9 => C3H6 + CH3 - k_f = 1e+31 * exp((-5.43) * logT - (21390.3163601944) * invT); - qf[522] *= k_f; - qr[522] *= k_f * exp(-(-g_RT[14] - g_RT[38] + g_RT[63])) * (refCinv); - // reaction 515: P-C4H8 => A-C3H5 + CH3 - k_f = 5e+15 * exp(-(35727.9001841359) * invT); - qf[523] *= k_f; - qr[523] *= k_f * exp(-(-g_RT[14] - g_RT[45] + g_RT[65])) * (refCinv); - // reaction 516: H + P-C4H8 => C4H7 + H2 - k_f = 50000000 * exp(-(1962.83183013792) * invT); - qf[524] *= k_f; - qr[524] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[65] - g_RT[70])); - // reaction 517: OH + P-C4H8 => C4H7 + H2O - k_f = 22500000 * exp(-(1116.11946825489) * invT); - qf[525] *= k_f; - qr[525] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[65] - g_RT[70])); - // reaction 518: O2 + P-C4H8 => C4H7 + HO2 - k_f = 27000000 * exp(-(16706.9392375498) * invT); - qf[526] *= k_f; - qr[526] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[65] - g_RT[70])); - // reaction 519: HO2 + P-C4H8 => C4H7 + H2O2 - k_f = 1400000 * exp(-(7497.73709815732) * invT); - qf[527] *= k_f; - qr[527] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[65] - g_RT[70])); - // reaction 520: CH3 + P-C4H8 => C4H7 + CH4 - k_f = 100000 * exp(-(3673.09921570844) * invT); - qf[528] *= k_f; - qr[528] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[65] - g_RT[70])); - // reaction 521: C4H7 + H => P-C4H8 - k_f = 50000000; - qf[529] *= k_f; - qr[529] *= k_f * exp(-(g_RT[0] - g_RT[65] + g_RT[70])) * (refC); - // reaction 522: C4H7 + HO2 => O2 + P-C4H8 - k_f = 300000; - qf[530] *= k_f; - qr[530] *= k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[65] + g_RT[70])); - // reaction 523: O + P-C4H8 => C2H4 + CH3CHO - k_f = 13000000 * exp(-(428.166932266604) * invT); - qf[531] *= k_f; - qr[531] *= k_f * exp(-(g_RT[2] - g_RT[28] - g_RT[32] + g_RT[65])); - // reaction 524: O + P-C4H8 => C2H5 + CH3 + CO - k_f = 13000000 * exp(-(428.166932266604) * invT); - qf[532] *= k_f; - qr[532] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[14] - g_RT[29] + g_RT[65])) * - (refCinv); - // reaction 525: O + P-C4H8 => C3H6 + CH2O - k_f = 0.723 * exp((2.34) * logT - (-527.995054428944) * invT); - qf[533] *= k_f; - qr[533] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[38] + g_RT[65])); - // reaction 526: O + P-C4H8 => C2H5 + HCO + T-CH2 - k_f = 13000000 * exp(-(428.166932266604) * invT); - qf[534] *= k_f; - qr[534] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[13] - g_RT[29] + g_RT[65])) * - (refCinv); - // reaction 527: OH + P-C4H8 => CH2O + N-C3H7 - k_f = 1000000; - qf[535] *= k_f; - qr[535] *= k_f * exp(-(g_RT[3] - g_RT[15] - g_RT[35] + g_RT[65])); - // reaction 528: OH + P-C4H8 => C2H6 + CH3 + CO - k_f = 500000; - qf[536] *= k_f; - qr[536] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[14] - g_RT[36] + g_RT[65])) * - (refCinv); - // reaction 529: OH + P-C4H8 => C2H5 + CH3 + HCO - k_f = 1000000; - qf[537] *= k_f; - qr[537] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[14] - g_RT[29] + g_RT[65])) * - (refCinv); - // reaction 530: OH + P-C4H8 => C2H5 + CH3CHO - k_f = 1000000; - qf[538] *= k_f; - qr[538] *= k_f * exp(-(g_RT[3] - g_RT[29] - g_RT[32] + g_RT[65])); - // reaction 531: C3H7CHO + H => CO + H2 + N-C3H7 - k_f = 40000000 * exp(-(2113.17284121373) * invT); - qf[539] *= k_f; - qr[539] *= - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[35] + g_RT[69])) * (refCinv); - // reaction 532: C3H7CHO + OH => CO + H2O + N-C3H7 - k_f = 26900 * exp((0.76) * logT - (-170.786704207464) * invT); - qf[540] *= k_f; - qr[540] *= - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[35] + g_RT[69])) * (refCinv); - // reaction 533: C3H7CHO + O2 => CO + HO2 + N-C3H7 - k_f = 20000000 * exp((0.5) * logT - (21236.3672856248) * invT); - qf[541] *= k_f; - qr[541] *= - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] - g_RT[35] + g_RT[69])) * (refCinv); - // reaction 534: C3H7CHO + CH3 => CH4 + CO + N-C3H7 - k_f = 1700000 * exp(-(4246.79137555911) * invT); - qf[542] *= k_f; - qr[542] *= k_f * - exp(-(-g_RT[9] + g_RT[14] - g_RT[25] - g_RT[35] + g_RT[69])) * - (refCinv); - // reaction 535: C3H7CHO + HO2 => CO + H2O2 + N-C3H7 - k_f = 2800000 * exp(-(6843.45982144468) * invT); - qf[543] *= k_f; - qr[543] *= - k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[35] + g_RT[69])) * (refCinv); - // reaction 536: C4H7 <=> C4H6 + H - k_f = 5.01e+31 * exp((-5.9) * logT - (19518.8888052333) * invT); - qf[544] *= k_f; - qr[544] *= k_f * exp(-(-g_RT[0] - g_RT[57] + g_RT[70])) * (refCinv); - // reaction 537: C2H3 + C2H4 <=> C4H7 - k_f = 1.88 * exp((1.84) * logT - (1539.4756491964) * invT); - qf[545] *= k_f; - qr[545] *= k_f * exp(-(g_RT[27] + g_RT[28] - g_RT[70])) * (refC); - // reaction 538: C4H7 + H => C4H6 + H2 - k_f = 31600000; - qf[546] *= k_f; - qr[546] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[57] + g_RT[70])); - // reaction 539: C4H7 + O2 => C4H6 + HO2 - k_f = 1000; - qf[547] *= k_f; - qr[547] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[57] + g_RT[70])); - // reaction 540: C4H7 + CH3 => C4H6 + CH4 - k_f = 8000000; - qf[548] *= k_f; - qr[548] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[57] + g_RT[70])); - // reaction 541: C2H5 + C4H7 => C2H6 + C4H6 - k_f = 3980000; - qf[549] *= k_f; - qr[549] *= k_f * exp(-(g_RT[29] - g_RT[36] - g_RT[57] + g_RT[70])); - // reaction 542: A-C3H5 + C4H7 => C3H6 + C4H6 - k_f = 6310000; - qf[550] *= k_f; - qr[550] *= k_f * exp(-(-g_RT[38] + g_RT[45] - g_RT[57] + g_RT[70])); - // reaction 543: C4H7 + HO2 => C4H7O + OH - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[551] *= k_f; - qr[551] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[70] - g_RT[73])); - // reaction 544: C4H7 + CH3O2 => C4H7O + CH3O - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[552] *= k_f; - qr[552] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[70] - g_RT[73])); - // reaction 545: C4H7O => C2H3 + CH3CHO - k_f = 794000000000000 * exp(-(9561.59973828885) * invT); - qf[553] *= k_f; - qr[553] *= k_f * exp(-(-g_RT[27] - g_RT[32] + g_RT[73])) * (refCinv); - // reaction 546: C4H7O => C2H3CHO + CH3 - k_f = 794000000000000 * exp(-(9561.59973828885) * invT); - qf[554] *= k_f; - qr[554] *= k_f * exp(-(-g_RT[14] - g_RT[44] + g_RT[73])) * (refCinv); - // reaction 547: HO2 + N-C3H7 => N-C3H7O + OH - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[555] *= k_f; - qr[555] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[35] - g_RT[74])); - // reaction 548: CH3O2 + N-C3H7 => CH3O + N-C3H7O - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[556] *= k_f; - qr[556] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[35] - g_RT[74])); - // reaction 549: N-C3H7O => C2H5 + CH2O - k_f = 1.39e+16 * exp((-0.87) * logT - (9948.8702521255) * invT); - qf[557] *= k_f; - qr[557] *= k_f * exp(-(-g_RT[15] - g_RT[29] + g_RT[74])) * (refCinv); - // reaction 550: N-C3H7O => C2H5 + H + HCO - k_f = 251000000000000 * exp(-(11775.7983573295) * invT); - qf[558] *= k_f; - qr[558] *= k_f * exp(-(-g_RT[0] - g_RT[10] - g_RT[29] + g_RT[74])) * - ((refCinv * refCinv)); - // reaction 551: C4H6 + O => C2H4 + CH2CO - k_f = 1000000; - qf[559] *= k_f; - qr[559] *= k_f * exp(-(g_RT[2] - g_RT[18] - g_RT[28] + g_RT[57])); - // reaction 552: C4H6 + OH => C2H5 + CH2CO - k_f = 1000000; - qf[560] *= k_f; - qr[560] *= k_f * exp(-(g_RT[3] - g_RT[18] - g_RT[29] + g_RT[57])); - // reaction 553: C4H6 + OH => C2H3 + CH3CHO - k_f = 1000000; - qf[561] *= k_f; - qr[561] *= k_f * exp(-(g_RT[3] - g_RT[27] - g_RT[32] + g_RT[57])); - // reaction 554: I-C8H18 => CH3 + Y-C7H15 - k_f = 1.02e+49 * exp((-9.38) * logT - (48601.7827244179) * invT); - qf[562] *= k_f; - qr[562] *= k_f * exp(-(-g_RT[14] + g_RT[75] - g_RT[76])) * (refCinv); - // reaction 555: I-C8H18 => CH3 + I-C3H7 + I-C4H8 - k_f = 5.75e+49 * exp((-9.66) * logT - (49335.4373979946) * invT); - qf[563] *= k_f; - qr[563] *= k_f * exp(-(-g_RT[14] + g_RT[75] - g_RT[77] - g_RT[78])) * - ((refCinv * refCinv)); - // reaction 556: I-C8H18 => 2 T-C4H9 - k_f = 1.94e+57 * exp((-11.84) * logT - (49808.108812185) * invT); - qf[564] *= k_f; - qr[564] *= k_f * exp(-(g_RT[75] - 2.000000 * g_RT[79])) * (refCinv); - // reaction 557: H + I-C8H18 => C-C8H17 + H2 - k_f = 5.15e-05 * exp((3.92) * logT - (1221.9610295736) * invT); - qf[565] *= k_f; - qr[565] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[75] - g_RT[80])); - // reaction 558: I-C8H18 + O => C-C8H17 + OH - k_f = 0.0125 * exp((3.07) * logT - (699.979414301023) * invT); - qf[566] *= k_f; - qr[566] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[75] - g_RT[80])); - // reaction 559: I-C8H18 + OH => C-C8H17 + H2O - k_f = 10.3 * exp((1.99) * logT - (-143.124884088178) * invT); - qf[567] *= k_f; - qr[567] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[75] - g_RT[80])); - // reaction 560: I-C8H18 + O2 => C-C8H17 + HO2 - k_f = 103000 * exp((0.84) * logT - (23608.1280748956) * invT); - qf[568] *= k_f; - qr[568] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[75] - g_RT[80])); - // reaction 561: CH3 + I-C8H18 => C-C8H17 + CH4 - k_f = 1.14e-24 * exp((9.25) * logT - (-1069.21464283524) * invT); - qf[569] *= k_f; - qr[569] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[75] - g_RT[80])); - // reaction 562: HO2 + I-C8H18 => C-C8H17 + H2O2 - k_f = 98500 * exp((0.73) * logT - (8526.06035472926) * invT); - qf[570] *= k_f; - qr[570] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[75] - g_RT[80])); - // reaction 563: CH3O2 + I-C8H18 => C-C8H17 + CH3O + OH - k_f = 49300 * exp((0.73) * logT - (8526.06035472926) * invT); - qf[571] *= k_f; - qr[571] *= k_f * - exp(-(-g_RT[3] - g_RT[24] + g_RT[26] + g_RT[75] - g_RT[80])) * - (refCinv); - // reaction 564: C-C8H17 => I-C4H8 + T-C4H9 - k_f = 4.28e+22 * exp((-2.81) * logT - (15358.6909535258) * invT); - qf[572] *= k_f; - qr[572] *= k_f * exp(-(-g_RT[77] - g_RT[79] + g_RT[80])) * (refCinv); - // reaction 565: C-C8H17 => CH3 + Y-C7H14 - k_f = 2.55e+39 * exp((-7.47) * logT - (22789.0775331318) * invT); - qf[573] *= k_f; - qr[573] *= k_f * exp(-(-g_RT[14] + g_RT[80] - g_RT[81])) * (refCinv); - // reaction 566: C-C8H17 => C3H6 + CH3 + I-C4H8 - k_f = 4.22e+24 * exp((-3.34) * logT - (19082.3030581477) * invT); - qf[574] *= k_f; - qr[574] *= k_f * exp(-(-g_RT[14] - g_RT[38] - g_RT[77] + g_RT[80])) * - ((refCinv * refCinv)); - // reaction 567: C-C8H17 + HO2 => D-C8H17O + OH - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[575] *= k_f; - qr[575] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[80] - g_RT[82])); - // reaction 568: C-C8H17 + CH3O2 => CH3O + D-C8H17O - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[576] *= k_f; - qr[576] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[80] - g_RT[82])); - // reaction 569: D-C8H17O => CH3 + CH3COCH3 + I-C4H8 - k_f = 1.33e+23 * exp((-2.98) * logT - (7750.30657489137) * invT); - qf[577] *= k_f; - qr[577] *= k_f * exp(-(-g_RT[14] - g_RT[77] + g_RT[82] - g_RT[83])) * - ((refCinv * refCinv)); - // reaction 570: D-C8H17O => HCO + I-C3H7 + T-C4H9 - k_f = 7.95e+33 * exp((-6) * logT - (11734.9069710662) * invT); - qf[578] *= k_f; - qr[578] *= k_f * exp(-(-g_RT[10] - g_RT[78] - g_RT[79] + g_RT[82])) * - ((refCinv * refCinv)); - // reaction 571: D-C8H17O => CH2O + Y-C7H15 - k_f = 2.69e+20 * exp((-2.08) * logT - (7575.91180719008) * invT); - qf[579] *= k_f; - qr[579] *= k_f * exp(-(-g_RT[15] - g_RT[76] + g_RT[82])) * (refCinv); - // reaction 572: H + Y-C7H14 => Y-C7H15 - k_f = 79200000000 * exp((-1.01) * logT - (1921.94044387462) * invT); - qf[580] *= k_f; - qr[580] *= k_f * exp(-(g_RT[0] - g_RT[76] + g_RT[81])) * (refC); - // reaction 573: Y-C7H15 => H + Y-C7H14 - k_f = 1.83e+17 * exp((-0.9) * logT - (19930.218107862) * invT); - qf[581] *= k_f; - qr[581] *= k_f * exp(-(-g_RT[0] + g_RT[76] - g_RT[81])) * (refCinv); - // reaction 574: Y-C7H15 => I-C3H7 + I-C4H8 - k_f = 1.94e+18 * exp((-1.49) * logT - (16449.553977324) * invT); - qf[582] *= k_f; - qr[582] *= k_f * exp(-(g_RT[76] - g_RT[77] - g_RT[78])) * (refCinv); - // reaction 575: Y-C7H15 => C3H6 + T-C4H9 - k_f = 1.12e-44 * exp((15.73) * logT - (-7888.62070765445) * invT); - qf[583] *= k_f; - qr[583] *= k_f * exp(-(-g_RT[38] + g_RT[76] - g_RT[79])) * (refCinv); - // reaction 576: Y-C7H14 => I-C3H7 + I-C4H7 - k_f = 6.53e+59 * exp((-12.99) * logT - (47470.0232821898) * invT); - qf[584] *= k_f; - qr[584] *= k_f * exp(-(-g_RT[78] + g_RT[81] - g_RT[84])) * (refCinv); - // reaction 577: Y-C7H14 => A-C3H5 + T-C4H9 - k_f = 2.09e+65 * exp((-14.94) * logT - (46246.8645969516) * invT); - qf[585] *= k_f; - qr[585] *= k_f * exp(-(-g_RT[45] - g_RT[79] + g_RT[81])) * (refCinv); - // reaction 578: H + Y-C7H14 => H2 + X-C7H13 - k_f = 2.38e-19 * exp((7.67) * logT - (-5730.94338451695) * invT); - qf[586] *= k_f; - qr[586] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[81] - g_RT[85])); - // reaction 579: H2 + X-C7H13 => H + Y-C7H14 - k_f = 3.93 * exp((2.36) * logT - (11099.872699654) * invT); - qf[587] *= k_f; - qr[587] *= k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[81] + g_RT[85])); - // reaction 580: OH + Y-C7H14 => H2O + X-C7H13 - k_f = 7.76e-15 * exp((6.18) * logT - (-4970.82957865226) * invT); - qf[588] *= k_f; - qr[588] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[81] - g_RT[85])); - // reaction 581: H2O + X-C7H13 => OH + Y-C7H14 - k_f = 0.192 * exp((2.76) * logT - (19162.883142843) * invT); - qf[589] *= k_f; - qr[589] *= k_f * exp(-(-g_RT[3] + g_RT[5] - g_RT[81] + g_RT[85])); - // reaction 582: HO2 + X-C7H13 => I-C3H5CHO + I-C3H7 + OH - k_f = 10000000; - qf[590] *= k_f; - qr[590] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[78] + g_RT[85] - g_RT[86])) * - (refCinv); - // reaction 583: T-C4H9O => H + HCO + I-C3H7 - k_f = 1.78e+39 * exp((-7.3) * logT - (18768.3965020188) * invT); - qf[591] *= k_f; - qr[591] *= k_f * exp(-(-g_RT[0] - g_RT[10] - g_RT[78] + g_RT[87])) * - ((refCinv * refCinv)); - // reaction 584: T-C4H9O => CH2O + I-C3H7 - k_f = 7.25e+39 * exp((-7.59) * logT - (16841.6402746524) * invT); - qf[592] *= k_f; - qr[592] *= k_f * exp(-(-g_RT[15] - g_RT[78] + g_RT[87])) * (refCinv); - // reaction 585: T-C4H9O => CH3 + CH3COCH3 - k_f = 30900000000000 * exp((0.03) * logT - (7080.39435637217) * invT); - qf[593] *= k_f; - qr[593] *= k_f * exp(-(-g_RT[14] - g_RT[83] + g_RT[87])) * (refCinv); - // reaction 586: T-C4H9 => C3H6 + CH3 - k_f = 1.34e+71 * exp((-17.29) * logT - (31660.3143276032) * invT); - qf[594] *= k_f; - qr[594] *= k_f * exp(-(-g_RT[14] - g_RT[38] + g_RT[79])) * (refCinv); - // reaction 587: T-C4H9 => H + I-C4H8 - k_f = 7.84e+45 * exp((-9.64) * logT - (27231.9120573552) * invT); - qf[595] *= k_f; - qr[595] *= k_f * exp(-(-g_RT[0] - g_RT[77] + g_RT[79])) * (refCinv); - // reaction 588: H + I-C4H8 => T-C4H9 - k_f = 2.14e+35 * exp((-8.43) * logT - (7281.24825636147) * invT); - qf[596] *= k_f; - qr[596] *= k_f * exp(-(g_RT[0] + g_RT[77] - g_RT[79])) * (refC); - // reaction 589: HO2 + T-C4H9 => OH + T-C4H9O - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[597] *= k_f; - qr[597] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[79] - g_RT[87])); - // reaction 590: CH3O2 + T-C4H9 => CH3O + T-C4H9O - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[598] *= k_f; - qr[598] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[79] - g_RT[87])); - // reaction 591: I-C4H8 => CH3 + T-C3H5 - k_f = 1.92e+66 * exp((-14.22) * logT - (64462.004567918) * invT); - qf[599] *= k_f; - qr[599] *= k_f * exp(-(-g_RT[14] - g_RT[52] + g_RT[77])) * (refCinv); - // reaction 592: I-C4H8 <=> H + I-C4H7 - k_f = 3.07e+55 * exp((-11.49) * logT - (57517.5189686464) * invT); - qf[600] *= k_f; - qr[600] *= k_f * exp(-(-g_RT[0] + g_RT[77] - g_RT[84])) * (refCinv); - // reaction 593: H + I-C4H8 => C3H6 + CH3 - k_f = 5.68e+27 * exp((-5.72) * logT - (10064.3333160944) * invT); - qf[601] *= k_f; - qr[601] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[38] + g_RT[77])); - // reaction 594: H + I-C4H8 <=> H2 + I-C4H7 - k_f = 0.34 * exp((2.5) * logT - (1254.43360101798) * invT); - qf[602] *= k_f; - qr[602] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[77] - g_RT[84])); - // reaction 595: I-C4H8 + O => I-C4H7 + OH - k_f = 121000 * exp((0.7) * logT - (3841.4755120867) * invT); - qf[603] *= k_f; - qr[603] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[77] - g_RT[84])); - // reaction 596: I-C4H8 + OH => H2O + I-C4H7 - k_f = 5.2 * exp((2) * logT - (-150.341011075818) * invT); - qf[604] *= k_f; - qr[604] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[77] - g_RT[84])); - // reaction 597: CH3 + I-C4H8 => CH4 + I-C4H7 - k_f = 4.42e-06 * exp((3.5) * logT - (2855.25136177598) * invT); - qf[605] *= k_f; - qr[605] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[77] - g_RT[84])); - // reaction 598: HO2 + I-C4H8 => H2O2 + I-C4H7 - k_f = 0.0193 * exp((2.6) * logT - (6999.8092395102) * invT); - qf[606] *= k_f; - qr[606] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[77] - g_RT[84])); - // reaction 599: CH3O2 + I-C4H8 => CH3O + I-C4H7 + OH - k_f = 0.0193 * exp((2.6) * logT - (6999.8092395102) * invT); - qf[607] *= k_f; - qr[607] *= k_f * - exp(-(-g_RT[3] - g_RT[24] + g_RT[26] + g_RT[77] - g_RT[84])) * - (refCinv); - // reaction 600: I-C4H8 + O => HCO + I-C3H7 - k_f = 15.8 * exp((1.76) * logT - (-612.183202618074) * invT); - qf[608] *= k_f; - qr[608] *= k_f * exp(-(g_RT[2] - g_RT[10] + g_RT[77] - g_RT[78])); - // reaction 601: I-C4H8 + O => CH2CO + 2 CH3 - k_f = 33.3 * exp((1.76) * logT - (38.486010600745) * invT); - qf[609] *= k_f; - qr[609] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[14] - g_RT[18] + g_RT[77])) * - (refCinv); - // reaction 602: I-C4H7O => CH2O + T-C3H5 - k_f = 1.01e+18 * exp((-1.45) * logT - (15519.8561550831) * invT); - qf[610] *= k_f; - qr[610] *= k_f * exp(-(-g_RT[15] - g_RT[52] + g_RT[88])) * (refCinv); - // reaction 603: I-C4H7O => H + I-C3H5CHO - k_f = 50000000000000 * exp(-(14643.0765974182) * invT); - qf[611] *= k_f; - qr[611] *= k_f * exp(-(-g_RT[0] - g_RT[86] + g_RT[88])) * (refCinv); - // reaction 604: I-C4H7O + O2 => HO2 + I-C3H5CHO - k_f = 30000 * exp(-(829.874732245195) * invT); - qf[612] *= k_f; - qr[612] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[86] + g_RT[88])); - // reaction 605: I-C4H7 => A-C3H4 + CH3 - k_f = 1.23e+47 * exp((-9.74) * logT - (37368.4066433259) * invT); - qf[613] *= k_f; - qr[613] *= k_f * exp(-(-g_RT[14] - g_RT[41] + g_RT[84])) * (refCinv); - // reaction 606: HO2 + I-C4H7 => I-C4H7O + OH - k_f = 31000000; - qf[614] *= k_f; - qr[614] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[84] - g_RT[88])); - // reaction 607: I-C4H7 + O => I-C4H7O - k_f = 60300000; - qf[615] *= k_f; - qr[615] *= k_f * exp(-(g_RT[2] + g_RT[84] - g_RT[88])) * (refC); - // reaction 608: I-C4H7 + O2 => I-C3H5CHO + OH - k_f = 24700000 * exp((-0.45) * logT - (11584.5659599904) * invT); - qf[616] *= k_f; - qr[616] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[84] - g_RT[86])); - // reaction 609: I-C4H7 + O2 => CH2CO + CH2O + CH3 - k_f = 7140000000 * exp((-1.21) * logT - (10592.3283705233) * invT); - qf[617] *= k_f; - qr[617] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[15] - g_RT[18] + g_RT[84])) * - (refCinv); - // reaction 610: I-C4H7 + O2 => A-C3H4 + CH2O + OH - k_f = 7.29e+23 * exp((-5.71) * logT - (10794.3799261772) * invT); - qf[618] *= k_f; - qr[618] *= k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[15] - g_RT[41] + g_RT[84])) * - (refCinv); - // reaction 611: CH3O2 + I-C4H7 => CH3O + I-C4H7O - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[619] *= k_f; - qr[619] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[84] - g_RT[88])); - // reaction 612: H + I-C3H5CHO => CO + H2 + T-C3H5 - k_f = 2600000 * exp(-(1308.55455342528) * invT); - qf[620] *= k_f; - qr[620] *= - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[52] + g_RT[86])) * (refCinv); - // reaction 613: I-C3H5CHO + O => CO + OH + T-C3H5 - k_f = 7180000 * exp(-(698.77672646975) * invT); - qf[621] *= k_f; - qr[621] *= - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[52] + g_RT[86])) * (refCinv); - // reaction 614: I-C3H5CHO + OH => CO + H2O + T-C3H5 - k_f = 26900 * exp((0.76) * logT - (-170.786704207464) * invT); - qf[622] *= k_f; - qr[622] *= - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[52] + g_RT[86])) * (refCinv); - // reaction 615: HO2 + I-C3H5CHO => CO + H2O2 + T-C3H5 - k_f = 1000000 * exp(-(5997.95014739293) * invT); - qf[623] *= k_f; - qr[623] *= - k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[52] + g_RT[86])) * (refCinv); - // reaction 616: CH3 + I-C3H5CHO => CH4 + CO + T-C3H5 - k_f = 3980000 * exp(-(4377.88938133456) * invT); - qf[624] *= k_f; - qr[624] *= k_f * - exp(-(-g_RT[9] + g_RT[14] - g_RT[25] - g_RT[52] + g_RT[86])) * - (refCinv); - // reaction 617: I-C3H7 => C2H4 + CH3 - k_f = 9.77e-09 * exp((5.36) * logT - (8569.3571166551) * invT); - qf[625] *= k_f; - qr[625] *= k_f * exp(-(-g_RT[14] - g_RT[28] + g_RT[78])) * (refCinv); - // reaction 618: I-C3H7 => C3H6 + H - k_f = 9.88e+18 * exp((-1.59) * logT - (20304.2640877213) * invT); - qf[626] *= k_f; - qr[626] *= k_f * exp(-(-g_RT[0] - g_RT[38] + g_RT[78])) * (refCinv); - // reaction 619: C3H6 + H => I-C3H7 - k_f = 17300000 * exp((0.03) * logT - (904.441377784139) * invT); - qf[627] *= k_f; - qr[627] *= k_f * exp(-(g_RT[0] + g_RT[38] - g_RT[78])) * (refC); - // reaction 620: C2H4 + CH3 => I-C3H7 - k_f = 410000 * exp(-(3624.98667029085) * invT); - qf[628] *= k_f; - qr[628] *= k_f * exp(-(g_RT[14] + g_RT[28] - g_RT[78])) * (refC); - // reaction 621: I-C3H7 + O2 => C3H6 + HO2 - k_f = 765000 * exp((-0.06) * logT - (2589.44728673127) * invT); - qf[629] *= k_f; - qr[629] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[38] + g_RT[78])); - // reaction 622: CH3COCH3 + H => CH2CO + CH3 + H2 - k_f = 56.3 * exp((2) * logT - (3875.15077136235) * invT); - qf[630] *= k_f; - qr[630] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] - g_RT[18] + g_RT[83])) * - (refCinv); - // reaction 623: CH3COCH3 + O => CH2CO + CH3 + OH - k_f = 113000000 * exp(-(3949.72244906795) * invT); - qf[631] *= k_f; - qr[631] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[14] - g_RT[18] + g_RT[83])) * - (refCinv); - // reaction 624: CH3COCH3 + OH => CH2CO + CH3 + H2O - k_f = 10500 * exp((0.97) * logT - (798.60484863209) * invT); - qf[632] *= k_f; - qr[632] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[14] - g_RT[18] + g_RT[83])) * - (refCinv); - // reaction 625: CH3COCH3 + HO2 => CH2CO + CH3 + H2O2 - k_f = 17000000 * exp(-(10296.4570996968) * invT); - qf[633] *= k_f; - qr[633] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[14] - g_RT[18] + g_RT[83])) * - (refCinv); - // reaction 626: C5H4CH2 + H <=> A1 + H - k_f = 1500000 * exp((0.5) * logT - (1006.67487560903) * invT); - qf[634] *= k_f; - qr[634] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[60] + g_RT[89])); - // reaction 627: C2H2 + N-C4H5 <=> C5H4CH2 + H - k_f = 4620000000 * exp((-0.89) * logT - (4600.39166228677) * invT); - qf[635] *= k_f; - qr[635] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[58] - g_RT[89])); - // reaction 628: C2H2 + I-C4H5 <=> C5H4CH2 + H - k_f = 6.8e+18 * exp((-3.45) * logT - (10233.9173324706) * invT); - qf[636] *= k_f; - qr[636] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[59] - g_RT[89])); - // reaction 629: C5H4CH2 <=> A1 - k_f = 1.45e+45 * exp((-8.9) * logT - (48813.4608148887) * invT); - qf[637] *= k_f; - qr[637] *= k_f * exp(-(-g_RT[60] + g_RT[89])); - // reaction 630: C5H4CH2 <=> A1- + H - k_f = 2.24e+68 * exp((-14.65) * logT - (71746.8608877733) * invT); - qf[638] *= k_f; - qr[638] *= k_f * exp(-(-g_RT[0] + g_RT[89] - g_RT[90])) * (refCinv); - // reaction 631: C2H2 + N-C4H3 <=> A1- - k_f = 9.6e+64 * exp((-17.77) * logT - (15750.7772508542) * invT); - qf[639] *= k_f; - qr[639] *= k_f * exp(-(g_RT[19] + g_RT[43] - g_RT[90])) * (refC); - // reaction 632: C2H2 + N-C4H5 <=> A1 + H - k_f = 13800000000 * exp((-1) * logT - (4478.91515916151) * invT); - qf[640] *= k_f; - qr[640] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[58] - g_RT[60])); - // reaction 633: C2H2 + I-C4H5 <=> A1 + H - k_f = 1.67e+17 * exp((-3.3) * logT - (12559.9709519863) * invT); - qf[641] *= k_f; - qr[641] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[59] - g_RT[60])); - // reaction 634: A-C3H5 + C3H3 => C5H4CH2 + 2 H - k_f = 2.16e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - qf[642] *= k_f; - qr[642] *= k_f * - exp(-(-2.000000 * g_RT[0] + g_RT[39] + g_RT[45] - g_RT[89])) * - (refCinv); - // reaction 635: 2 C3H3 <=> C5H4CH2 - k_f = 8.25e+40 * exp((-10.1) * logT - (8534.47916954817) * invT); - qf[643] *= k_f; - qr[643] *= k_f * exp(-(2.000000 * g_RT[39] - g_RT[89])) * (refC); - // reaction 636: 2 C3H3 <=> A1 - k_f = 1.07e+39 * exp((-9.57) * logT - (8562.14098966746) * invT); - qf[644] *= k_f; - qr[644] *= k_f * exp(-(2.000000 * g_RT[39] - g_RT[60])) * (refC); - // reaction 637: 2 C3H3 <=> A1- + H - k_f = 5.77e+31 * exp((-7) * logT - (15854.2134365104) * invT); - qf[645] *= k_f; - qr[645] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[39] - g_RT[90])); - // reaction 638: A1- + C2H2 <=> A1C2H2 - k_f = 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); - qf[646] *= k_f; - qr[646] *= k_f * exp(-(g_RT[19] + g_RT[90] - g_RT[91])) * (refC); - // reaction 639: A1- + C2H3 <=> A1C2H3 - k_f = 6000000; - qf[647] *= k_f; - qr[647] *= k_f * exp(-(g_RT[27] + g_RT[90] - g_RT[92])) * (refC); - // reaction 640: A1 + C2H3 <=> A1C2H3 + H - k_f = 18.7 * exp((1.47) * logT - (2784.2877475642) * invT); - qf[648] *= k_f; - qr[648] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[60] - g_RT[92])); - // reaction 641: A1- + C2H4 <=> A1 + C2H3 - k_f = 9.45e-09 * exp((4.47) * logT - (2250.28428614555) * invT); - qf[649] *= k_f; - qr[649] *= k_f * exp(-(-g_RT[27] + g_RT[28] - g_RT[60] + g_RT[90])); - // reaction 642: A1C2H <=> A1C2H* + H - k_f = 4.3e+60 * exp((-12.48) * logT - (74519.1217570248) * invT); - qf[650] *= k_f; - qr[650] *= k_f * exp(-(-g_RT[0] + g_RT[93] - g_RT[94])) * (refCinv); - // reaction 643: A1C2H + H <=> A1C2H* + H2 - k_f = 129 * exp((1.89) * logT - (8845.98035001461) * invT); - qf[651] *= k_f; - qr[651] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[93] - g_RT[94])); - // reaction 644: A1C2H + OH <=> A1C2H* + H2O - k_f = 0.0078 * exp((2.68) * logT - (369.235228534213) * invT); - qf[652] *= k_f; - qr[652] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[93] - g_RT[94])); - // reaction 645: A1C2H2 <=> A1C2H3* - k_f = 59000000000 * exp((0.54) * logT - (13872.1335689054) * invT); - qf[653] *= k_f; - qr[653] *= k_f * exp(-(g_RT[91] - g_RT[95])); - // reaction 646: A1C2H2 <=> A1C2H + H - k_f = 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); - qf[654] *= k_f; - qr[654] *= k_f * exp(-(-g_RT[0] + g_RT[91] - g_RT[93])) * (refCinv); - // reaction 647: A1C2H2 + H <=> A1C2H + H2 - k_f = 165000 * exp((0.49) * logT - (5349.68630983666) * invT); - qf[655] *= k_f; - qr[655] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[91] - g_RT[93])); - // reaction 648: A1C2H2 + OH <=> A1C2H + H2O - k_f = 2500000; - qf[656] *= k_f; - qr[656] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[91] - g_RT[93])); - // reaction 649: A1C2H3 <=> A1C2H3* + H - k_f = 4.3e+60 * exp((-12.48) * logT - (74519.1217570248) * invT); - qf[657] *= k_f; - qr[657] *= k_f * exp(-(-g_RT[0] + g_RT[92] - g_RT[95])) * (refCinv); - // reaction 650: A1C2H3 + H <=> A1C2H3* + H2 - k_f = 5.23 * exp((2.36) * logT - (8512.83078858526) * invT); - qf[658] *= k_f; - qr[658] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[92] - g_RT[95])); - // reaction 651: A1C2H3 + OH <=> A1C2H3* + H2O - k_f = 0.000134 * exp((3.33) * logT - (732.451985745402) * invT); - qf[659] *= k_f; - qr[659] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[92] - g_RT[95])); - // reaction 652: A1C2H3 <=> A1C2H2 + H - k_f = 301000000000000 * exp((0.34) * logT - (55985.2594464376) * invT); - qf[660] *= k_f; - qr[660] *= k_f * exp(-(-g_RT[0] - g_RT[91] + g_RT[92])) * (refCinv); - // reaction 653: A1C2H3 + H <=> A1C2H2 + H2 - k_f = 0.0635 * exp((2.75) * logT - (5862.04139029239) * invT); - qf[661] *= k_f; - qr[661] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[91] + g_RT[92])); - // reaction 654: A1C2H3 + OH <=> A1C2H2 + H2O - k_f = 6.55e-08 * exp((4.2) * logT - (-432.977683591697) * invT); - qf[662] *= k_f; - qr[662] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[91] + g_RT[92])); - // reaction 655: A1C2H* + C2H2 <=> A2- - k_f = 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); - qf[663] *= k_f; - qr[663] *= k_f * exp(-(g_RT[19] + g_RT[94] - g_RT[96])) * (refC); - // reaction 656: A1C2H3* + C2H2 <=> A2 + H - k_f = 0.00302 * exp((2.55) * logT - (1600.817760758) * invT); - qf[664] *= k_f; - qr[664] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[95] - g_RT[97])); - // reaction 657: A1C2H2 + C2H2 <=> A2 + H - k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); - qf[665] *= k_f; - qr[665] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[91] - g_RT[97])); - // reaction 658: A1C2H + C2H3 <=> A2 + H - k_f = 360000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); - qf[666] *= k_f; - qr[666] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[93] - g_RT[97])); - // reaction 659: A1C2H* + C2H4 <=> A2 + H - k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - qf[667] *= k_f; - qr[667] *= k_f * exp(-(-g_RT[0] + g_RT[28] + g_RT[94] - g_RT[97])); - // reaction 660: A1- + C4H4 <=> A2 + H - k_f = 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); - qf[668] *= k_f; - qr[668] *= k_f * exp(-(-g_RT[0] + g_RT[47] + g_RT[90] - g_RT[97])); - // reaction 661: A2 <=> A2- + H - k_f = 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - qf[669] *= k_f; - qr[669] *= k_f * exp(-(-g_RT[0] - g_RT[96] + g_RT[97])) * (refCinv); - // reaction 662: A2 + H <=> A2- + H2 - k_f = 265 * exp((1.87) * logT - (8603.03237593075) * invT); - qf[670] *= k_f; - qr[670] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[96] + g_RT[97])); - // reaction 663: A2 + OH <=> A2- + H2O - k_f = 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); - qf[671] *= k_f; - qr[671] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[96] + g_RT[97])); - // reaction 664: A2 <=> A2* + H - k_f = 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - qf[672] *= k_f; - qr[672] *= k_f * exp(-(-g_RT[0] + g_RT[97] - g_RT[98])) * (refCinv); - // reaction 665: A2 + H <=> A2* + H2 - k_f = 265 * exp((1.87) * logT - (8603.03237593075) * invT); - qf[673] *= k_f; - qr[673] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[97] - g_RT[98])); - // reaction 666: A2 + OH <=> A2* + H2O - k_f = 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); - qf[674] *= k_f; - qr[674] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[97] - g_RT[98])); - // reaction 667: A2- + C2H2 <=> A2C2H2A - k_f = 1.28 * exp((2.05) * logT - (971.796928502101) * invT); - qf[675] *= k_f; - qr[675] *= k_f * exp(-(g_RT[19] + g_RT[96] - g_RT[99])) * (refC); - // reaction 668: A2* + C2H2 <=> A2C2H2B - k_f = 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); - qf[676] *= k_f; - qr[676] *= k_f * exp(-(g_RT[19] + g_RT[98] - g_RT[100])) * (refC); - // reaction 669: A2- + C2H3 <=> A2C2H2A + H - k_f = 6000000; - qf[677] *= k_f; - qr[677] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[96] - g_RT[99])); - // reaction 670: A2* + C2H3 <=> A2C2H2B + H - k_f = 6000000; - qf[678] *= k_f; - qr[678] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[98] - g_RT[100])); - // reaction 671: A2 + C2H3 <=> A2C2H2A + H2 - k_f = 720000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); - qf[679] *= k_f; - qr[679] *= k_f * exp(-(-g_RT[4] + g_RT[27] + g_RT[97] - g_RT[99])); - // reaction 672: A2 + C2H3 <=> A2C2H2B + H2 - k_f = 720000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); - qf[680] *= k_f; - qr[680] *= k_f * exp(-(-g_RT[4] + g_RT[27] + g_RT[97] - g_RT[100])); - // reaction 673: A2- + C2H4 <=> A2C2H2A + H2 - k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - qf[681] *= k_f; - qr[681] *= k_f * exp(-(-g_RT[4] + g_RT[28] + g_RT[96] - g_RT[99])); - // reaction 674: A2* + C2H4 <=> A2C2H2B + H2 - k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - qf[682] *= k_f; - qr[682] *= k_f * exp(-(-g_RT[4] + g_RT[28] + g_RT[98] - g_RT[100])); - // reaction 675: A2C2H2A <=> A2C2HA + H - k_f = 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); - qf[683] *= k_f; - qr[683] *= k_f * exp(-(-g_RT[0] + g_RT[99] - g_RT[101])) * (refCinv); - // reaction 676: A2C2H2A + H <=> A2C2HA + H2 - k_f = 165000 * exp((0.49) * logT - (5349.68630983666) * invT); - qf[684] *= k_f; - qr[684] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[99] - g_RT[101])); - // reaction 677: A2C2H2A + OH <=> A2C2HA + H2O - k_f = 2500000; - qf[685] *= k_f; - qr[685] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[99] - g_RT[101])); - // reaction 678: A2C2H2B <=> A2C2HB + H - k_f = 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); - qf[686] *= k_f; - qr[686] *= k_f * exp(-(-g_RT[0] + g_RT[100] - g_RT[102])) * (refCinv); - // reaction 679: A2C2H2B + H <=> A2C2HB + H2 - k_f = 165000 * exp((0.49) * logT - (5349.68630983666) * invT); - qf[687] *= k_f; - qr[687] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[100] - g_RT[102])); - // reaction 680: A2C2H2B + OH <=> A2C2HB + H2O - k_f = 2500000; - qf[688] *= k_f; - qr[688] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[100] - g_RT[102])); - // reaction 681: A2C2HA <=> A2C2HA* + H - k_f = 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - qf[689] *= k_f; - qr[689] *= k_f * exp(-(-g_RT[0] + g_RT[101] - g_RT[103])) * (refCinv); - // reaction 682: A2C2HA + H <=> A2C2HA* + H2 - k_f = 132 * exp((1.88) * logT - (8464.71824316767) * invT); - qf[690] *= k_f; - qr[690] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[101] - g_RT[103])); - // reaction 683: A2C2HA + OH <=> A2C2HA* + H2O - k_f = 6.72e-05 * exp((3.33) * logT - (732.451985745402) * invT); - qf[691] *= k_f; - qr[691] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[101] - g_RT[103])); - // reaction 684: A2C2HB <=> A2C2HB* + H - k_f = 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - qf[692] *= k_f; - qr[692] *= k_f * exp(-(-g_RT[0] + g_RT[102] - g_RT[104])) * (refCinv); - // reaction 685: A2C2HB + H <=> A2C2HB* + H2 - k_f = 132 * exp((1.88) * logT - (8464.71824316767) * invT); - qf[693] *= k_f; - qr[693] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[102] - g_RT[104])); - // reaction 686: A2C2HB + OH <=> A2C2HB* + H2O - k_f = 6.72e-05 * exp((3.33) * logT - (732.451985745402) * invT); - qf[694] *= k_f; - qr[694] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[102] - g_RT[104])); - // reaction 687: A2C2H2A <=> A2R5 + H - k_f = 288000000000 * exp((0.23) * logT - (8568.15442882383) * invT); - qf[695] *= k_f; - qr[695] *= k_f * exp(-(-g_RT[0] + g_RT[99] - g_RT[105])) * (refCinv); - // reaction 688: A2C2HA + H <=> A2R5 + H - k_f = 3520000 * exp(-(6723.18600615069) * invT); - qf[696] *= k_f; - qr[696] *= k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[101] - g_RT[105])); - // reaction 689: A2R5 <=> A2R5- + H - k_f = 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - qf[697] *= k_f; - qr[697] *= k_f * exp(-(-g_RT[0] + g_RT[105] - g_RT[106])) * (refCinv); - // reaction 690: A2R5 + H <=> A2R5- + H2 - k_f = 265 * exp((1.87) * logT - (8603.03237593075) * invT); - qf[698] *= k_f; - qr[698] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[105] - g_RT[106])); - // reaction 691: A2R5 + OH <=> A2R5- + H2O - k_f = 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); - qf[699] *= k_f; - qr[699] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[105] - g_RT[106])); - // reaction 692: A2R5- + C2H2 <=> A2R5C2H2 - k_f = 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); - qf[700] *= k_f; - qr[700] *= k_f * exp(-(g_RT[19] + g_RT[106] - g_RT[107])) * (refC); - // reaction 693: A2R5- + C2H3 <=> A2R5C2H2 + H - k_f = 6000000; - qf[701] *= k_f; - qr[701] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[106] - g_RT[107])); - // reaction 694: A2R5 + C2H3 <=> A2R5C2H2 + H2 - k_f = 360000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); - qf[702] *= k_f; - qr[702] *= k_f * exp(-(-g_RT[4] + g_RT[27] + g_RT[105] - g_RT[107])); - // reaction 695: A2R5- + C2H4 <=> A2R5C2H2 + H2 - k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - qf[703] *= k_f; - qr[703] *= k_f * exp(-(-g_RT[4] + g_RT[28] + g_RT[106] - g_RT[107])); - // reaction 696: A2R5C2H <=> A2R5C2H* + H - k_f = 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - qf[704] *= k_f; - qr[704] *= k_f * exp(-(-g_RT[0] + g_RT[108] - g_RT[109])) * (refCinv); - // reaction 697: A2R5C2H + H <=> A2R5C2H* + H2 - k_f = 132 * exp((1.88) * logT - (8464.71824316767) * invT); - qf[705] *= k_f; - qr[705] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[108] - g_RT[109])); - // reaction 698: A2R5C2H + OH <=> A2R5C2H* + H2O - k_f = 6.72e-05 * exp((3.33) * logT - (732.451985745402) * invT); - qf[706] *= k_f; - qr[706] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[108] - g_RT[109])); - // reaction 699: A2R5C2H2 <=> A2R5C2H + H - k_f = 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); - qf[707] *= k_f; - qr[707] *= k_f * exp(-(-g_RT[0] + g_RT[107] - g_RT[108])) * (refCinv); - // reaction 700: A2R5C2H2 + H <=> A2R5C2H + H2 - k_f = 165000 * exp((0.49) * logT - (5349.68630983666) * invT); - qf[708] *= k_f; - qr[708] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[107] - g_RT[108])); - // reaction 701: A2R5C2H2 + OH <=> A2R5C2H + H2O - k_f = 2500000; - qf[709] *= k_f; - qr[709] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[107] - g_RT[108])); - // reaction 702: A1 + A1- <=> H + P2 - k_f = 955000 * exp(-(1090.86302379816) * invT); - qf[710] *= k_f; - qr[710] *= k_f * exp(-(-g_RT[0] + g_RT[60] + g_RT[90] - g_RT[110])); - // reaction 703: 2 A1- <=> P2 - k_f = 13900000 * exp(-(56.5263280698442) * invT); - qf[711] *= k_f; - qr[711] *= k_f * exp(-(2.000000 * g_RT[90] - g_RT[110])) * (refC); - // reaction 704: P2 <=> H + P2- - k_f = 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - qf[712] *= k_f; - qr[712] *= k_f * exp(-(-g_RT[0] + g_RT[110] - g_RT[111])) * (refCinv); - // reaction 705: H + P2 <=> H2 + P2- - k_f = 401 * exp((1.8) * logT - (8228.98639607145) * invT); - qf[713] *= k_f; - qr[713] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[110] - g_RT[111])); - // reaction 706: OH + P2 <=> H2O + P2- - k_f = 0.000269 * exp((3.33) * logT - (732.451985745402) * invT); - qf[714] *= k_f; - qr[714] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[110] - g_RT[111])); - // reaction 707: A2C2HA* + C2H2 <=> A3- - k_f = 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); - qf[715] *= k_f; - qr[715] *= k_f * exp(-(g_RT[19] + g_RT[103] - g_RT[112])) * (refC); - // reaction 708: A2C2HB* + C2H2 <=> A3- - k_f = 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); - qf[716] *= k_f; - qr[716] *= k_f * exp(-(g_RT[19] + g_RT[104] - g_RT[112])) * (refC); - // reaction 709: A2C2H2A + C2H2 <=> A3 + H - k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); - qf[717] *= k_f; - qr[717] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[99] - g_RT[113])); - // reaction 710: A2C2H2B + C2H2 <=> A3 + H - k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); - qf[718] *= k_f; - qr[718] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[100] - g_RT[113])); - // reaction 711: C2H2 + P2- <=> A3 + H - k_f = 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); - qf[719] *= k_f; - qr[719] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[111] - g_RT[113])); - // reaction 712: A2C2HA* + C2H3 <=> A3 - k_f = 6000000; - qf[720] *= k_f; - qr[720] *= k_f * exp(-(g_RT[27] + g_RT[103] - g_RT[113])) * (refC); - // reaction 713: A2C2HB* + C2H3 <=> A3 - k_f = 6000000; - qf[721] *= k_f; - qr[721] *= k_f * exp(-(g_RT[27] + g_RT[104] - g_RT[113])) * (refC); - // reaction 714: A2C2HA + C2H3 <=> A3 + H - k_f = 180000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); - qf[722] *= k_f; - qr[722] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[101] - g_RT[113])); - // reaction 715: A2C2HB + C2H3 <=> A3 + H - k_f = 180000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); - qf[723] *= k_f; - qr[723] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[102] - g_RT[113])); - // reaction 716: A2C2HA* + C2H4 <=> A3 + H - k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - qf[724] *= k_f; - qr[724] *= k_f * exp(-(-g_RT[0] + g_RT[28] + g_RT[103] - g_RT[113])); - // reaction 717: A2C2HB* + C2H4 <=> A3 + H - k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - qf[725] *= k_f; - qr[725] *= k_f * exp(-(-g_RT[0] + g_RT[28] + g_RT[104] - g_RT[113])); - // reaction 718: A2- + C4H4 <=> A3 + H - k_f = 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); - qf[726] *= k_f; - qr[726] *= k_f * exp(-(-g_RT[0] + g_RT[47] + g_RT[96] - g_RT[113])); - // reaction 719: A2* + C4H4 <=> A3 + H - k_f = 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); - qf[727] *= k_f; - qr[727] *= k_f * exp(-(-g_RT[0] + g_RT[47] + g_RT[98] - g_RT[113])); - // reaction 720: A1- + A1C2H <=> A3 + H - k_f = 318000 * exp(-(1090.86302379816) * invT); - qf[728] *= k_f; - qr[728] *= k_f * exp(-(-g_RT[0] + g_RT[90] + g_RT[93] - g_RT[113])); - // reaction 721: A1 + A1C2H* <=> A3 + H - k_f = 239000 * exp(-(1090.86302379816) * invT); - qf[729] *= k_f; - qr[729] *= k_f * exp(-(-g_RT[0] + g_RT[60] + g_RT[94] - g_RT[113])); - // reaction 722: A1- + A1C2H* <=> A3 - k_f = 13900000 * exp(-(56.5263280698442) * invT); - qf[730] *= k_f; - qr[730] *= k_f * exp(-(g_RT[90] + g_RT[94] - g_RT[113])) * (refC); - // reaction 723: A3 <=> A3- + H - k_f = 4.3e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - qf[731] *= k_f; - qr[731] *= k_f * exp(-(-g_RT[0] - g_RT[112] + g_RT[113])) * (refCinv); - // reaction 724: A3 + H <=> A3- + H2 - k_f = 200 * exp((1.8) * logT - (8228.98639607145) * invT); - qf[732] *= k_f; - qr[732] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[112] + g_RT[113])); - // reaction 725: A3 + OH <=> A3- + H2O - k_f = 0.000134 * exp((3.33) * logT - (732.451985745402) * invT); - qf[733] *= k_f; - qr[733] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[112] + g_RT[113])); - // reaction 726: A3 <=> A3* + H - k_f = 4.3e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - qf[734] *= k_f; - qr[734] *= k_f * exp(-(-g_RT[0] + g_RT[113] - g_RT[114])) * (refCinv); - // reaction 727: A3 + H <=> A3* + H2 - k_f = 265 * exp((1.87) * logT - (8603.03237593075) * invT); - qf[735] *= k_f; - qr[735] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[113] - g_RT[114])); - // reaction 728: A3 + OH <=> A3* + H2O - k_f = 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); - qf[736] *= k_f; - qr[736] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[113] - g_RT[114])); - // reaction 729: A3- <=> A2R5- + C2H2 - k_f = 130000000000 * exp((1.08) * logT - (35426.0205063197) * invT); - qf[737] *= k_f; - qr[737] *= k_f * exp(-(-g_RT[19] - g_RT[106] + g_RT[112])) * (refCinv); - // reaction 730: A2R5C2H* + C2H2 <=> A3R5- - k_f = 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); - qf[738] *= k_f; - qr[738] *= k_f * exp(-(g_RT[19] + g_RT[109] - g_RT[115])) * (refC); - // reaction 731: A2R5C2H2 + C2H2 <=> A3R5 + H - k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); - qf[739] *= k_f; - qr[739] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[107] - g_RT[116])); - // reaction 732: A3* + C2H2 <=> A3R5 + H - k_f = 1.28 * exp((2.05) * logT - (971.796928502101) * invT); - qf[740] *= k_f; - qr[740] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[114] - g_RT[116])); - // reaction 733: A3* + C2H3 <=> A3R5 + H2 - k_f = 6000000; - qf[741] *= k_f; - qr[741] *= k_f * exp(-(-g_RT[4] + g_RT[27] + g_RT[114] - g_RT[116])); - // reaction 734: A2R5- + C4H4 <=> A3R5 + H - k_f = 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); - qf[742] *= k_f; - qr[742] *= k_f * exp(-(-g_RT[0] + g_RT[47] + g_RT[106] - g_RT[116])); - // reaction 735: A3R5 <=> A3R5- + H - k_f = 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - qf[743] *= k_f; - qr[743] *= k_f * exp(-(-g_RT[0] - g_RT[115] + g_RT[116])) * (refCinv); - // reaction 736: A3R5 + H <=> A3R5- + H2 - k_f = 265 * exp((1.87) * logT - (8603.03237593075) * invT); - qf[744] *= k_f; - qr[744] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[115] + g_RT[116])); - // reaction 737: A3R5 + OH <=> A3R5- + H2O - k_f = 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); - qf[745] *= k_f; - qr[745] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[115] + g_RT[116])); - // reaction 738: A3- + C2H2 <=> A4 + H - k_f = 1.28 * exp((2.05) * logT - (971.796928502101) * invT); - qf[746] *= k_f; - qr[746] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[112] - g_RT[117])); - // reaction 739: A4 <=> A4- + H - k_f = 1.72e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - qf[747] *= k_f; - qr[747] *= k_f * exp(-(-g_RT[0] + g_RT[117] - g_RT[118])) * (refCinv); - // reaction 740: A4 + H <=> A4- + H2 - k_f = 530 * exp((1.87) * logT - (8603.03237593075) * invT); - qf[748] *= k_f; - qr[748] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[117] - g_RT[118])); - // reaction 741: A4 + OH <=> A4- + H2O - k_f = 0.00193 * exp((3.02) * logT - (2200.96905289668) * invT); - qf[749] *= k_f; - qr[749] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[117] - g_RT[118])); - // reaction 742: A4- + C2H2 <=> A4R5 + H - k_f = 1.28 * exp((2.05) * logT - (971.796928502101) * invT); - qf[750] *= k_f; - qr[750] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[118] - g_RT[119])); - // reaction 743: A3R5- + C2H2 <=> A4R5 + H - k_f = 1.28 * exp((2.05) * logT - (971.796928502101) * invT); - qf[751] *= k_f; - qr[751] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[115] - g_RT[119])); - // reaction 744: A1- + A2 => FLTN + H + H2 - k_f = 637000 * exp(-(1090.86302379816) * invT); - qf[752] *= k_f; - qr[752] *= k_f * - exp(-(-g_RT[0] - g_RT[4] + g_RT[90] + g_RT[97] - g_RT[120])) * - (refCinv); - // reaction 745: A1 + A2- => FLTN + H + H2 - k_f = 955000 * exp(-(1090.86302379816) * invT); - qf[753] *= k_f; - qr[753] *= k_f * - exp(-(-g_RT[0] - g_RT[4] + g_RT[60] + g_RT[96] - g_RT[120])) * - (refCinv); - // reaction 746: A1- + A2- => FLTN + H2 - k_f = 13900000 * exp(-(56.5263280698442) * invT); - qf[754] *= k_f; - qr[754] *= k_f * exp(-(-g_RT[4] + g_RT[90] + g_RT[96] - g_RT[120])); - // reaction 747: C5H6 <=> C5H5 + H - k_f = 1.73e+68 * exp((-15.16) * logT - (58560.2744791936) * invT); - qf[755] *= k_f; - qr[755] *= k_f * exp(-(-g_RT[0] + g_RT[121] - g_RT[122])) * (refCinv); - // reaction 748: C5H6 + H <=> C5H5 + H2 - k_f = 28000000 * exp(-(1136.56516138654) * invT); - qf[756] *= k_f; - qr[756] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[121] - g_RT[122])); - // reaction 749: C5H6 + H <=> A-C3H5 + C2H2 - k_f = 330000000 * exp(-(6212.03361352623) * invT); - qf[757] *= k_f; - qr[757] *= k_f * exp(-(g_RT[0] - g_RT[19] - g_RT[45] + g_RT[121])); - // reaction 750: C5H6 + H => C2H2 + S-C3H5 - k_f = 330000000 * exp(-(6212.03361352623) * invT); - qf[758] *= k_f; - qr[758] *= k_f * exp(-(g_RT[0] - g_RT[19] - g_RT[42] + g_RT[121])); - // reaction 751: C5H6 + O <=> C5H5 + OH - k_f = 0.0477 * exp((2.71) * logT - (556.859562379503) * invT); - qf[759] *= k_f; - qr[759] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[121] - g_RT[122])); - // reaction 752: C5H6 + OH <=> C5H5 + H2O - k_f = 3.08 * exp((2) * logT); - qf[760] *= k_f; - qr[760] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[121] - g_RT[122])); - // reaction 753: C5H6 + O2 <=> C5H5 + HO2 - k_f = 100000000 * exp(-(18695.0275121444) * invT); - qf[761] *= k_f; - qr[761] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[121] - g_RT[122])); - // reaction 754: C5H6 + HO2 <=> C5H5 + H2O2 - k_f = 0.011 * exp((2.6) * logT - (6491.06222254829) * invT); - qf[762] *= k_f; - qr[762] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[121] - g_RT[122])); - // reaction 755: C5H6 + CH3 <=> C5H5 + CH4 - k_f = 1.8e-07 * exp((4) * logT); - qf[763] *= k_f; - qr[763] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[121] - g_RT[122])); - // reaction 756: C2H3 + C5H6 <=> C2H4 + C5H5 - k_f = 6000000; - qf[764] *= k_f; - qr[764] *= k_f * exp(-(g_RT[27] - g_RT[28] + g_RT[121] - g_RT[122])); - // reaction 757: C5H6 + N-C4H5 <=> C4H6 + C5H5 - k_f = 6000000; - qf[765] *= k_f; - qr[765] *= k_f * exp(-(-g_RT[57] + g_RT[58] + g_RT[121] - g_RT[122])); - // reaction 758: C5H6 + O <=> H + T-C5H5O - k_f = 7660 * exp((0.88) * logT - (573.697192017329) * invT); - qf[766] *= k_f; - qr[766] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[121] - g_RT[123])); - // reaction 759: C5H6 + O => C2H2 + C2H4 + CO - k_f = 389 * exp((1.36) * logT - (446.207249735703) * invT); - qf[767] *= k_f; - qr[767] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[19] - g_RT[28] + g_RT[121])) * - (refCinv); - // reaction 760: C5H6 + OH => C4H6 + HCO - k_f = 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - qf[768] *= k_f; - qr[768] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[57] + g_RT[121])); - // reaction 761: C5H6 + OH => C2H2 + C2H4 + HCO - k_f = 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - qf[769] *= k_f; - qr[769] *= k_f * - exp(-(g_RT[3] - g_RT[10] - g_RT[19] - g_RT[28] + g_RT[121])) * - (refCinv); - // reaction 762: C2H2 + C3H3 <=> C5H5 - k_f = 6.87e+49 * exp((-12.5) * logT - (21167.8140792422) * invT); - qf[770] *= k_f; - qr[770] *= k_f * exp(-(g_RT[19] + g_RT[39] - g_RT[122])) * (refC); - // reaction 763: 2 C5H5 => A2 + 2 H - k_f = 6.39e+23 * exp((-4.03) * logT - (17716.0144566547) * invT); - qf[771] *= k_f; - qr[771] *= k_f * - exp(-(-2.000000 * g_RT[0] - g_RT[97] + 2.000000 * g_RT[122])) * - (refCinv); - // reaction 764: C5H5 + CH3 => C5H4CH2 + 2 H - k_f = 4.91e+25 * exp((-4.85) * logT - (12466.1562689804) * invT); - qf[772] *= k_f; - qr[772] *= k_f * - exp(-(-2.000000 * g_RT[0] + g_RT[14] - g_RT[89] + g_RT[122])) * - (refCinv); - // reaction 765: C5H5 + O <=> C5H4O + H - k_f = 70000000; - qf[773] *= k_f; - qr[773] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[122] - g_RT[124])); - // reaction 766: C5H5 + O2 <=> C5H4O + OH - k_f = 43.4 * exp((1.3) * logT - (8890.47979977172) * invT); - qf[774] *= k_f; - qr[774] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[122] - g_RT[124])); - // reaction 767: C5H5 + HO2 <=> OH + S-C5H5O - k_f = 31000000; - qf[775] *= k_f; - qr[775] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[122] - g_RT[125])); - // reaction 768: C5H5 + OH => H + S-C5H5O - k_f = 10200000; - qf[776] *= k_f; - qr[776] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[122] - g_RT[125])); - // reaction 769: S-C5H5O <=> C5H4O + H - k_f = 20000000000000 * exp(-(15096.4999741416) * invT); - qf[777] *= k_f; - qr[777] *= k_f * exp(-(-g_RT[0] - g_RT[124] + g_RT[125])) * (refCinv); - // reaction 770: T-C5H5O => CO + N-C4H5 - k_f = 1000000000000 * exp(-(18115.3168809707) * invT); - qf[778] *= k_f; - qr[778] *= k_f * exp(-(-g_RT[9] - g_RT[58] + g_RT[123])) * (refCinv); - // reaction 771: H + S-C5H5O => C5H4O + H2 - k_f = 6670000; - qf[779] *= k_f; - qr[779] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[124] + g_RT[125])); - // reaction 772: O + S-C5H5O => C5H4O + OH - k_f = 3330000; - qf[780] *= k_f; - qr[780] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[124] + g_RT[125])); - // reaction 773: OH + S-C5H5O => C5H4O + H2O - k_f = 1670000; - qf[781] *= k_f; - qr[781] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[124] + g_RT[125])); - // reaction 774: O2 + S-C5H5O => C5H4O + HO2 - k_f = 1.43e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); - qf[782] *= k_f; - qr[782] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[124] + g_RT[125])); - // reaction 775: H + T-C5H5O => C5H4O + H2 - k_f = 1330000; - qf[783] *= k_f; - qr[783] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[123] - g_RT[124])); - // reaction 776: O2 + T-C5H5O => C5H4O + HO2 - k_f = 12.8 * exp((1.02) * logT - (-1023.51250524685) * invT); - qf[784] *= k_f; - qr[784] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[123] - g_RT[124])); - // reaction 777: C5H4O => 2 C2H2 + CO - k_f = 3.37e+44 * exp((-8) * logT - (54687.5290834938) * invT); - qf[785] *= k_f; - qr[785] *= k_f * exp(-(-g_RT[9] - 2.000000 * g_RT[19] + g_RT[124])) * - ((refCinv * refCinv)); - // reaction 778: C5H4O + H <=> T-C5H5O - k_f = 2740 * exp((1.46) * logT - (681.939096831924) * invT); - qf[786] *= k_f; - qr[786] *= k_f * exp(-(g_RT[0] - g_RT[123] + g_RT[124])) * (refC); - // reaction 779: C5H4O + O <=> C4H4 + CO2 - k_f = 10000000 * exp(-(1006.67487560903) * invT); - qf[787] *= k_f; - qr[787] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[47] + g_RT[124])); - // reaction 780: C5H5 + C5H6 => C9H8 + CH3 - k_f = 7.86e-07 * exp((3.07) * logT - (2882.91318189527) * invT); - qf[788] *= k_f; - qr[788] *= k_f * exp(-(-g_RT[14] + g_RT[121] + g_RT[122] - g_RT[126])); - // reaction 781: A1- + C3H3 <=> C9H8 - k_f = 10000000; - qf[789] *= k_f; - qr[789] *= k_f * exp(-(g_RT[39] + g_RT[90] - g_RT[126])) * (refC); - // reaction 782: C9H8 <=> C9H7 + H - k_f = 1.73e+68 * exp((-15.16) * logT - (58560.2744791936) * invT); - qf[790] *= k_f; - qr[790] *= k_f * exp(-(-g_RT[0] + g_RT[126] - g_RT[127])) * (refCinv); - // reaction 783: C9H8 + H <=> C9H7 + H2 - k_f = 28000000 * exp(-(1136.56516138654) * invT); - qf[791] *= k_f; - qr[791] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[126] - g_RT[127])); - // reaction 784: A1CH2 + C2H2 <=> C9H8 + H - k_f = 0.0316 * exp((2.48) * logT - (5566.17515163251) * invT); - qf[792] *= k_f; - qr[792] *= k_f * exp(-(-g_RT[0] + g_RT[19] - g_RT[126] + g_RT[128])); - // reaction 785: C9H8 + O <=> C9H7 + OH - k_f = 0.0477 * exp((2.71) * logT - (556.859562379503) * invT); - qf[793] *= k_f; - qr[793] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[126] - g_RT[127])); - // reaction 786: C9H8 + OH <=> C9H7 + H2O - k_f = 3.08 * exp((2) * logT); - qf[794] *= k_f; - qr[794] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[126] - g_RT[127])); - // reaction 787: C9H8 + O2 <=> C9H7 + HO2 - k_f = 100000000 * exp(-(18695.0275121444) * invT); - qf[795] *= k_f; - qr[795] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[126] - g_RT[127])); - // reaction 788: C9H8 + HO2 <=> C9H7 + H2O2 - k_f = 0.011 * exp((2.6) * logT - (6491.06222254829) * invT); - qf[796] *= k_f; - qr[796] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[126] - g_RT[127])); - // reaction 789: C9H8 + CH3 <=> C9H7 + CH4 - k_f = 1.8e-07 * exp((4) * logT); - qf[797] *= k_f; - qr[797] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[126] - g_RT[127])); - // reaction 790: C9H8 + O => C9H6O + 2 H - k_f = 3830 * exp((0.88) * logT - (573.697192017329) * invT); - qf[798] *= k_f; - qr[798] *= k_f * - exp(-(-2.000000 * g_RT[0] + g_RT[2] + g_RT[126] - g_RT[129])) * - (refCinv); - // reaction 791: C9H8 + OH => C2H4 + HCO + O-C6H4 - k_f = 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - qf[799] *= k_f; - qr[799] *= k_f * - exp(-(g_RT[3] - g_RT[10] - g_RT[28] + g_RT[126] - g_RT[130])) * - (refCinv); - // reaction 792: C5H5 + C9H7 => A3 + 2 H - k_f = 2.56e+23 * exp((-4.03) * logT - (17716.0144566547) * invT); - qf[800] *= k_f; - qr[800] *= k_f * - exp(-(-2.000000 * g_RT[0] - g_RT[113] + g_RT[122] + g_RT[127])) * - (refCinv); - // reaction 793: C9H7 + CH3 => A2 + 2 H - k_f = 1.96e+25 * exp((-4.85) * logT - (12466.1562689804) * invT); - qf[801] *= k_f; - qr[801] *= k_f * - exp(-(-2.000000 * g_RT[0] + g_RT[14] - g_RT[97] + g_RT[127])) * - (refCinv); - // reaction 794: C9H7 + O <=> C9H6O + H - k_f = 28000000; - qf[802] *= k_f; - qr[802] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[127] - g_RT[129])); - // reaction 795: C9H7 + O2 <=> C9H6O + OH - k_f = 17.4 * exp((1.3) * logT - (8890.47979977172) * invT); - qf[803] *= k_f; - qr[803] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[127] - g_RT[129])); - // reaction 796: C9H7 + HO2 => C9H6O + H2O - k_f = 12400000; - qf[804] *= k_f; - qr[804] *= k_f * exp(-(-g_RT[5] + g_RT[7] + g_RT[127] - g_RT[129])); - // reaction 797: C9H7 + OH => C9H6O + 2 H - k_f = 4080000; - qf[805] *= k_f; - qr[805] *= k_f * - exp(-(-2.000000 * g_RT[0] + g_RT[3] + g_RT[127] - g_RT[129])) * - (refCinv); - // reaction 798: C3H3 + C9H7 => A2R5 + 2 H - k_f = 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - qf[806] *= k_f; - qr[806] *= k_f * - exp(-(-2.000000 * g_RT[0] + g_RT[39] - g_RT[105] + g_RT[127])) * - (refCinv); - // reaction 799: C9H6O => C2H2 + CO + O-C6H4 - k_f = 3.37e+44 * exp((-8) * logT - (54687.5290834938) * invT); - qf[807] *= k_f; - qr[807] *= k_f * exp(-(-g_RT[9] - g_RT[19] + g_RT[129] - g_RT[130])) * - ((refCinv * refCinv)); - // reaction 800: C9H6O + H => A1C2H3* + CO - k_f = 1370 * exp((1.46) * logT - (681.939096831924) * invT); - qf[808] *= k_f; - qr[808] *= k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[95] + g_RT[129])); - // reaction 801: A1CH3 + H <=> A1 + CH3 - k_f = 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); - qf[809] *= k_f; - qr[809] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[60] + g_RT[131])); - // reaction 802: A1CH3 <=> A1CH2 + H - k_f = 15600000000000 * exp((0.68) * logT - (44890.1974981087) * invT); - qf[810] *= k_f; - qr[810] *= k_f * exp(-(-g_RT[0] - g_RT[128] + g_RT[131])) * (refCinv); - // reaction 803: A1CH3 <=> A1- + CH3 - k_f = 4.35e+22 * exp((-1.73) * logT - (52439.6501730108) * invT); - qf[811] *= k_f; - qr[811] *= k_f * exp(-(-g_RT[14] - g_RT[90] + g_RT[131])) * (refCinv); - // reaction 804: A1CH2 + H <=> A1- + CH3 - k_f = 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); - qf[812] *= k_f; - qr[812] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[90] + g_RT[128])); - // reaction 805: A1CH2 <=> C2H2 + C5H5 - k_f = 820000000000000 * exp(-(40597.7039849612) * invT); - qf[813] *= k_f; - qr[813] *= k_f * exp(-(-g_RT[19] - g_RT[122] + g_RT[128])) * (refCinv); - // reaction 806: A1CH3 + O2 <=> A1CH2 + HO2 - k_f = 21.8 * exp((2.5) * logT - (23170.3396399788) * invT); - qf[814] *= k_f; - qr[814] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[128] + g_RT[131])); - // reaction 807: A1CH3 + H <=> A1CH2 + H2 - k_f = 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); - qf[815] *= k_f; - qr[815] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[128] + g_RT[131])); - // reaction 808: A1CH3 + OH <=> A1CH2 + H2O - k_f = 0.177 * exp((2.39) * logT - (-303.082365647525) * invT); - qf[816] *= k_f; - qr[816] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[128] + g_RT[131])); - // reaction 809: A1CH3 + OH <=> A1OH + CH3 - k_f = 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); - qf[817] *= k_f; - qr[817] *= k_f * exp(-(g_RT[3] - g_RT[14] + g_RT[131] - g_RT[132])); - // reaction 810: A1CH3 + OH <=> H + HOA1CH3 - k_f = 3.14e-05 * exp((3.37) * logT - (2375.36382059797) * invT); - qf[818] *= k_f; - qr[818] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[131] - g_RT[133])); - // reaction 811: A1CH3 + O <=> A1CH2 + OH - k_f = 1.18e-06 * exp((4.09) * logT - (1280.89273330599) * invT); - qf[819] *= k_f; - qr[819] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[128] + g_RT[131])); - // reaction 812: A1CH3 + O <=> HOA1CH3 - k_f = 1690000 * exp((0.3) * logT - (2215.40633903862) * invT); - qf[820] *= k_f; - qr[820] *= k_f * exp(-(g_RT[2] + g_RT[131] - g_RT[133])) * (refC); - // reaction 813: A1CH3 + O <=> H + OA1CH3 - k_f = 16.6 * exp((1.8) * logT - (2000.12018507405) * invT); - qf[821] *= k_f; - qr[821] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[131] - g_RT[134])); - // reaction 814: A1CH3 + CH3 <=> A1CH2 + CH4 - k_f = 422000000 * exp(-(11199.6957896497) * invT); - qf[822] *= k_f; - qr[822] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[128] + g_RT[131])); - // reaction 815: A1CH3 + HO2 <=> A1CH2 + H2O2 - k_f = 0.0933 * exp((2.5) * logT - (7389.49016117606) * invT); - qf[823] *= k_f; - qr[823] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[128] + g_RT[131])); - // reaction 816: A1- + A1CH3 <=> A1 + A1CH2 - k_f = 79400000 * exp(-(6013.58508919948) * invT); - qf[824] *= k_f; - qr[824] *= k_f * exp(-(-g_RT[60] + g_RT[90] - g_RT[128] + g_RT[131])); - // reaction 817: A1CH2 + O <=> A1CH2O - k_f = 228000000; - qf[825] *= k_f; - qr[825] *= k_f * exp(-(g_RT[2] + g_RT[128] - g_RT[135])) * (refC); - // reaction 818: A1CH2 + OH <=> A1CH2OH - k_f = 20000000; - qf[826] *= k_f; - qr[826] *= k_f * exp(-(g_RT[3] + g_RT[128] - g_RT[136])) * (refC); - // reaction 819: A1CH2 + HO2 <=> A1CH2O + OH - k_f = 1190 * exp((1.03) * logT - (-1131.75441006145) * invT); - qf[827] *= k_f; - qr[827] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[128] - g_RT[135])); - // reaction 820: A1CH2 + C3H3 => A2 + 2 H - k_f = 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - qf[828] *= k_f; - qr[828] *= k_f * - exp(-(-2.000000 * g_RT[0] + g_RT[39] - g_RT[97] + g_RT[128])) * - (refCinv); - // reaction 821: A1CH2 + O2 <=> A1CHO + OH - k_f = 3760000000 * exp((-1.55) * logT - (5697.26812524129) * invT); - qf[829] *= k_f; - qr[829] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[128] - g_RT[137])); - // reaction 822: A1CH2 + O2 <=> A1O + CH2O - k_f = 6.26e+31 * exp((-8.86) * logT - (8344.44946004034) * invT); - qf[830] *= k_f; - qr[830] *= k_f * exp(-(g_RT[1] - g_RT[15] + g_RT[128] - g_RT[138])); - // reaction 823: A1CH2O + H (+M) <=> A1CH2OH (+M) - k_f = 2430000 * exp((0.52) * logT - (25.2564444567389) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 4.66e+29 * exp(-7.44 * logT - (7085.20510769727) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.3) * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + - exp(-10000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[31] *= Corr * k_f; - qr[31] *= Corr * k_f * exp(-(g_RT[0] + g_RT[135] - g_RT[136])) * (refC); - // reaction 824: A1CH2OH + H <=> A1CH2O + H2 - k_f = 4.2 * exp((2.1) * logT - (2451.13818613484) * invT); - qf[831] *= k_f; - qr[831] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[135] + g_RT[136])); - // reaction 825: A1CH2OH + O <=> A1CH2O + OH - k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); - qf[832] *= k_f; - qr[832] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[135] + g_RT[136])); - // reaction 826: A1CH2OH + OH <=> A1CH2O + H2O - k_f = 6.3 * exp((2) * logT - (755.308086706252) * invT); - qf[833] *= k_f; - qr[833] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[135] + g_RT[136])); - // reaction 827: A1CH2OH + CH3 <=> A1CH2O + CH4 - k_f = 10 * exp((1.5) * logT - (5002.09946226537) * invT); - qf[834] *= k_f; - qr[834] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[135] + g_RT[136])); - // reaction 828: A1- + CH2O <=> A1 + HCO - k_f = 0.0855 * exp((2.19) * logT - (19.2430053003725) * invT); - qf[835] *= k_f; - qr[835] *= k_f * exp(-(-g_RT[10] + g_RT[15] - g_RT[60] + g_RT[90])); - // reaction 829: A1CH2O <=> A1CHO + H - k_f = 5.26e+28 * exp((-5.08) * logT - (11196.0877261558) * invT); - qf[836] *= k_f; - qr[836] *= k_f * exp(-(-g_RT[0] + g_RT[135] - g_RT[137])) * (refCinv); - // reaction 830: A1CH2O <=> A1- + CH2O - k_f = 7.21e+33 * exp((-6.21) * logT - (18543.4838132373) * invT); - qf[837] *= k_f; - qr[837] *= k_f * exp(-(-g_RT[15] - g_RT[90] + g_RT[135])) * (refCinv); - // reaction 831: A1CH2O <=> A1 + HCO - k_f = 2.37e+32 * exp((-6.1) * logT - (14497.5463376675) * invT); - qf[838] *= k_f; - qr[838] *= k_f * exp(-(-g_RT[10] - g_RT[60] + g_RT[135])) * (refCinv); - // reaction 832: A1CH2O + H <=> A1CHO + H2 - k_f = 13300000; - qf[839] *= k_f; - qr[839] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[135] - g_RT[137])); - // reaction 833: A1CH2O + O <=> A1CHO + OH - k_f = 6670000; - qf[840] *= k_f; - qr[840] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[135] - g_RT[137])); - // reaction 834: A1CH2O + OH <=> A1CHO + H2O - k_f = 3330000; - qf[841] *= k_f; - qr[841] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[135] - g_RT[137])); - // reaction 835: A1CH2O + O2 <=> A1CHO + HO2 - k_f = 2.85e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); - qf[842] *= k_f; - qr[842] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[135] - g_RT[137])); - // reaction 836: A1CHO => A1- + CO + H - k_f = 2.1e+16 * exp(-(41132.9101342112) * invT); - qf[843] *= k_f; - qr[843] *= k_f * exp(-(-g_RT[0] - g_RT[9] - g_RT[90] + g_RT[137])) * - ((refCinv * refCinv)); - // reaction 837: A1CHO + H => A1- + CO + H2 - k_f = 4090 * exp((1.16) * logT - (1209.93415126087) * invT); - qf[844] *= k_f; - qr[844] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[90] + g_RT[137])) * - (refCinv); - // reaction 838: A1CHO + O => A1- + CO + OH - k_f = 5840000 * exp(-(910.454816940505) * invT); - qf[845] *= k_f; - qr[845] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[90] + g_RT[137])) * - (refCinv); - // reaction 839: A1CHO + OH => A1- + CO + H2O - k_f = 289 * exp((1.35) * logT - (-791.38872164445) * invT); - qf[846] *= k_f; - qr[846] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[90] + g_RT[137])) * - (refCinv); - // reaction 840: A1CHO + O2 => A1- + CO + HO2 - k_f = 0.12 * exp((2.5) * logT - (18898.2867877963) * invT); - qf[847] *= k_f; - qr[847] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] - g_RT[90] + g_RT[137])) * - (refCinv); - // reaction 841: A1CHO + HO2 => A1- + CO + H2O2 - k_f = 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); - qf[848] *= k_f; - qr[848] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[90] + g_RT[137])) * - (refCinv); - // reaction 842: A1CHO + CH3 => A1- + CH4 + CO - k_f = 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); - qf[849] *= k_f; - qr[849] *= k_f * - exp(-(-g_RT[9] + g_RT[14] - g_RT[25] - g_RT[90] + g_RT[137])) * - (refCinv); - // reaction 843: HOA1CH3 <=> H + OA1CH3 - k_f = 1.01e+71 * exp((-15.92) * logT - (62796.2416642712) * invT); - qf[850] *= k_f; - qr[850] *= k_f * exp(-(-g_RT[0] + g_RT[133] - g_RT[134])) * (refCinv); - // reaction 844: H + HOA1CH3 <=> H2 + OA1CH3 - k_f = 115000000 * exp(-(6238.49274581424) * invT); - qf[851] *= k_f; - qr[851] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[133] - g_RT[134])); - // reaction 845: HOA1CH3 + O <=> OA1CH3 + OH - k_f = 28100000 * exp(-(3699.55834799645) * invT); - qf[852] *= k_f; - qr[852] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[133] - g_RT[134])); - // reaction 846: HOA1CH3 + OH <=> H2O + OA1CH3 - k_f = 2.95 * exp((2) * logT - (-660.290715869005) * invT); - qf[853] *= k_f; - qr[853] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[133] - g_RT[134])); - // reaction 847: OA1CH3 => C5H4CH2 + CO + H - k_f = 29000000000 * exp(-(18329.400347104) * invT); - qf[854] *= k_f; - qr[854] *= k_f * exp(-(-g_RT[0] - g_RT[9] - g_RT[89] + g_RT[134])) * - ((refCinv * refCinv)); - // reaction 848: A1CH3 <=> A1CH3* + H - k_f = 8.39e+60 * exp((-12.48) * logT - (74519.1217570248) * invT); - qf[855] *= k_f; - qr[855] *= k_f * exp(-(-g_RT[0] + g_RT[131] - g_RT[139])) * (refCinv); - // reaction 849: A1CH3 + H <=> A1CH3* + H2 - k_f = 391 * exp((1.8) * logT - (8228.98639607145) * invT); - qf[856] *= k_f; - qr[856] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[131] - g_RT[139])); - // reaction 850: A1CH3 + O <=> A1CH3* + OH - k_f = 26000000 * exp(-(7396.7062881637) * invT); - qf[857] *= k_f; - qr[857] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[131] - g_RT[139])); - // reaction 851: A1CH3 + OH <=> A1CH3* + H2O - k_f = 0.0136 * exp((2.69) * logT - (311.501180466438) * invT); - qf[858] *= k_f; - qr[858] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[131] - g_RT[139])); - // reaction 852: A1CH3 + CH3 <=> A1CH3* + CH4 - k_f = 1.79e-08 * exp((4.46) * logT - (6862.70282674505) * invT); - qf[859] *= k_f; - qr[859] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[131] - g_RT[139])); - // reaction 853: A1CH3* + O <=> OA1CH3 - k_f = 100000000; - qf[860] *= k_f; - qr[860] *= k_f * exp(-(g_RT[2] - g_RT[134] + g_RT[139])) * (refC); - // reaction 854: A1CH3* + OH <=> H + OA1CH3 - k_f = 30000000; - qf[861] *= k_f; - qr[861] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[134] + g_RT[139])); - // reaction 855: A1CH3* + HO2 <=> OA1CH3 + OH - k_f = 30000000; - qf[862] *= k_f; - qr[862] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[134] + g_RT[139])); - // reaction 856: A1CH3* + O2 <=> O + OA1CH3 - k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - qf[863] *= k_f; - qr[863] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[134] + g_RT[139])); - // reaction 857: A1CH3* + O2 => C5H4CH2 + CO2 + H - k_f = 25500000 * exp((-0.44) * logT - (-829.874732245195) * invT); - qf[864] *= k_f; - qr[864] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[6] - g_RT[89] + g_RT[139])) * - (refCinv); - // reaction 858: A1CH3* + O2 => C2H3 + 2 CO + P-C3H4 - k_f = 25500000 * exp((-0.44) * logT - (-829.874732245195) * invT); - qf[865] *= k_f; - qr[865] *= - k_f * - exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[27] - g_RT[40] + g_RT[139])) * - ((refCinv * refCinv)); - // reaction 859: A1C2H4 + H <=> A1C2H5 - k_f = 36100000; - qf[866] *= k_f; - qr[866] *= k_f * exp(-(g_RT[0] + g_RT[140] - g_RT[141])) * (refC); - // reaction 860: A1CH2 + CH3 <=> A1C2H5 - k_f = 20000000; - qf[867] *= k_f; - qr[867] *= k_f * exp(-(g_RT[14] + g_RT[128] - g_RT[141])) * (refC); - // reaction 861: A1- + C2H5 <=> A1C2H5 - k_f = 20000000; - qf[868] *= k_f; - qr[868] *= k_f * exp(-(g_RT[29] + g_RT[90] - g_RT[141])) * (refC); - // reaction 862: A1C2H5 + H <=> A1 + C2H5 - k_f = 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); - qf[869] *= k_f; - qr[869] *= k_f * exp(-(g_RT[0] - g_RT[29] - g_RT[60] + g_RT[141])); - // reaction 863: A1C2H5 + OH <=> A1OH + C2H5 - k_f = 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); - qf[870] *= k_f; - qr[870] *= k_f * exp(-(g_RT[3] - g_RT[29] - g_RT[132] + g_RT[141])); - // reaction 864: A1C2H5 + H <=> A1C2H4 + H2 - k_f = 4.83e-08 * exp((4.71) * logT - (3125.86115597913) * invT); - qf[871] *= k_f; - qr[871] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[140] + g_RT[141])); - // reaction 865: A1C2H5 + O <=> A1C2H4 + OH - k_f = 1.96e-06 * exp((4.09) * logT - (1280.89273330599) * invT); - qf[872] *= k_f; - qr[872] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[140] + g_RT[141])); - // reaction 866: A1C2H5 + OH <=> A1C2H4 + H2O - k_f = 4.47 * exp((2.01) * logT - (184.01627035147) * invT); - qf[873] *= k_f; - qr[873] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[140] + g_RT[141])); - // reaction 867: A1C2H5 + HO2 <=> A1C2H4 + H2O2 - k_f = 0.00803 * exp((2.6) * logT - (6999.8092395102) * invT); - qf[874] *= k_f; - qr[874] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[140] + g_RT[141])); - // reaction 868: A1C2H5 + CH3 <=> A1C2H4 + CH4 - k_f = 7.53e-07 * exp((3.65) * logT - (3599.73022583411) * invT); - qf[875] *= k_f; - qr[875] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[140] + g_RT[141])); - // reaction 869: A1C2H4 <=> A1- + C2H4 - k_f = 172000000000 * exp((0.78) * logT - (19476.7947311387) * invT); - qf[876] *= k_f; - qr[876] *= k_f * exp(-(-g_RT[28] - g_RT[90] + g_RT[140])) * (refCinv); - // reaction 870: A1C2H4 <=> A1C2H3 + H - k_f = 3790000 * exp((2.08) * logT - (16156.0931143266) * invT); - qf[877] *= k_f; - qr[877] *= k_f * exp(-(-g_RT[0] - g_RT[92] + g_RT[140])) * (refCinv); - // reaction 871: A1C2H4 + H <=> A1C2H3 + H2 - k_f = 1670000; - qf[878] *= k_f; - qr[878] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[92] + g_RT[140])); - // reaction 872: A1C2H4 + OH <=> A1C2H3 + H2O - k_f = 24100000; - qf[879] *= k_f; - qr[879] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[92] + g_RT[140])); - // reaction 873: A1C2H4 + CH3 <=> A1C2H3 + CH4 - k_f = 3310000 * exp(-(-387.275546003312) * invT); - qf[880] *= k_f; - qr[880] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[92] + g_RT[140])); - // reaction 874: A1C2H4 + O2 <=> A1C2H3 + HO2 - k_f = 37000000000 * exp((-1.63) * logT - (1719.88385605406) * invT); - qf[881] *= k_f; - qr[881] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[92] + g_RT[140])); - // reaction 875: A1C2H4 + O <=> A1CH2 + CH2O - k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - qf[882] *= k_f; - qr[882] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[128] + g_RT[140])); - // reaction 876: A1C2H4 + O <=> A1CHO + CH3 - k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - qf[883] *= k_f; - qr[883] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[137] + g_RT[140])); - // reaction 877: A1C2H4 + HO2 => A1CH2 + CH2O + OH - k_f = 7000000 * exp(-(-502.733577805547) * invT); - qf[884] *= k_f; - qr[884] *= k_f * - exp(-(-g_RT[3] + g_RT[7] - g_RT[15] - g_RT[128] + g_RT[140])) * - (refCinv); - // reaction 878: A1C2H4 + O2 => C8H9O2 - k_f = 4.82e+30 * exp((-8.23) * logT - (2600.27147721273) * invT); - qf[885] *= k_f; - qr[885] *= k_f * exp(-(g_RT[1] + g_RT[140] - g_RT[142])) * (refC); - // reaction 879: A1C2H4 + O2 => A1CH2 + HCO + OH - k_f = 0.0388 * exp((1.84) * logT - (-291.055487334792) * invT); - qf[886] *= k_f; - qr[886] *= k_f * - exp(-(g_RT[1] - g_RT[3] - g_RT[10] - g_RT[128] + g_RT[140])) * - (refCinv); - // reaction 880: C8H9O2 => A1C2H4 + O2 - k_f = 1.21e+45 * exp((-10.15) * logT - (20538.7932469863) * invT); - qf[887] *= k_f; - qr[887] *= k_f * exp(-(-g_RT[1] - g_RT[140] + g_RT[142])) * (refCinv); - // reaction 881: C8H9O2 => A1C2H3 + HO2 - k_f = 2.45e+25 * exp((-4.48) * logT - (16408.6625910607) * invT); - qf[888] *= k_f; - qr[888] *= k_f * exp(-(-g_RT[7] - g_RT[92] + g_RT[142])) * (refCinv); - // reaction 882: C8H9O2 => A1CH2 + HCO + OH - k_f = 12300000000000 * exp((-1.12) * logT - (13594.3076477147) * invT); - qf[889] *= k_f; - qr[889] *= k_f * exp(-(-g_RT[3] - g_RT[10] - g_RT[128] + g_RT[142])) * - ((refCinv * refCinv)); - // reaction 883: C8H9O2 => C8H8OOH - k_f = 0.0545 * exp((3.57) * logT - (8100.2987981252) * invT); - qf[890] *= k_f; - qr[890] *= k_f * exp(-(g_RT[142] - g_RT[143])); - // reaction 884: C8H8OOH + O2 => OC8H7OOH + OH - k_f = 100000; - qf[891] *= k_f; - qr[891] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[143] - g_RT[144])); - // reaction 885: OC8H7OOH => A1- + CH2O + CO + OH - k_f = 630000000000000 * exp(-(21660.9261543976) * invT); - qf[892] *= k_f; - qr[892] *= k_f * - exp(-(-g_RT[3] - g_RT[9] - g_RT[15] - g_RT[90] + g_RT[144])) * - ((refCinv * refCinv * refCinv)); - // reaction 886: A1C2H3 => A1 + H2C2 - k_f = 240000000000000 * exp(-(39316.8112516552) * invT); - qf[893] *= k_f; - qr[893] *= k_f * exp(-(-g_RT[33] - g_RT[60] + g_RT[92])) * (refCinv); - // reaction 887: A1C2H3 + O <=> A1CH2 + HCO - k_f = 51 * exp((1.66) * logT - (330.749217933468) * invT); - qf[894] *= k_f; - qr[894] *= k_f * exp(-(g_RT[2] - g_RT[10] + g_RT[92] - g_RT[128])); - // reaction 888: A1C2H3 + CH3 <=> A1C2H2 + CH4 - k_f = 0.114 * exp((2) * logT - (4629.25617023733) * invT); - qf[895] *= k_f; - qr[895] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[91] + g_RT[92])); - // reaction 889: A1C2H3 + OH <=> A1CHO + CH3 - k_f = 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - qf[896] *= k_f; - qr[896] *= k_f * exp(-(g_RT[3] - g_RT[14] + g_RT[92] - g_RT[137])); - // reaction 890: A1C2H3 + OH <=> A1CH2 + CH2O - k_f = 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - qf[897] *= k_f; - qr[897] *= k_f * exp(-(g_RT[3] - g_RT[15] + g_RT[92] - g_RT[128])); - // reaction 891: A1C2H3 + OH <=> A1OH + C2H3 - k_f = 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); - qf[898] *= k_f; - qr[898] *= k_f * exp(-(g_RT[3] - g_RT[27] + g_RT[92] - g_RT[132])); - // reaction 892: A1C2H3 + O <=> A1C2H3* + OH - k_f = 13300000 * exp(-(7396.7062881637) * invT); - qf[899] *= k_f; - qr[899] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[92] - g_RT[95])); - // reaction 893: A1C2H2 + O <=> A1CH2 + CO - k_f = 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); - qf[900] *= k_f; - qr[900] *= k_f * exp(-(g_RT[2] - g_RT[9] + g_RT[91] - g_RT[128])); - // reaction 894: A1C2H2 + O2 <=> A1C2H + HO2 - k_f = 0.67 * exp((1.61) * logT - (-193.637773001656) * invT); - qf[901] *= k_f; - qr[901] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[91] - g_RT[93])); - // reaction 895: A1C2H2 + O2 => A1CH2 + CO + O - k_f = 303000 * exp((0.29) * logT - (6.0134391563664) * invT); - qf[902] *= k_f; - qr[902] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[9] + g_RT[91] - g_RT[128])) * - (refCinv); - // reaction 896: A1C2H2 + O2 <=> A1CHO + HCO - k_f = 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); - qf[903] *= k_f; - qr[903] *= k_f * exp(-(g_RT[1] - g_RT[10] + g_RT[91] - g_RT[137])); - // reaction 897: A1C2H + OH <=> A1 + HCCO - k_f = 10000000; - qf[904] *= k_f; - qr[904] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[60] + g_RT[93])); - // reaction 898: A1CH3CH3 <=> A1CH3CH2 + H - k_f = 2.5e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); - qf[905] *= k_f; - qr[905] *= k_f * exp(-(-g_RT[0] + g_RT[145] - g_RT[146])) * (refCinv); - // reaction 899: A1CH3CH3 <=> A1CH3* + CH3 - k_f = 4.32e+29 * exp((-3.58) * logT - (55436.818698877) * invT); - qf[906] *= k_f; - qr[906] *= k_f * exp(-(-g_RT[14] - g_RT[139] + g_RT[145])) * (refCinv); - // reaction 900: A1CH3CH3 + H <=> A1CH3CH2 + H2 - k_f = 1.29e-05 * exp((3.98) * logT - (1703.04622641623) * invT); - qf[907] *= k_f; - qr[907] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[145] - g_RT[146])); - // reaction 901: A1CH3CH3 + O <=> A1CH3CH2 + OH - k_f = 2.36e-06 * exp((4.09) * logT - (1280.89273330599) * invT); - qf[908] *= k_f; - qr[908] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[145] - g_RT[146])); - // reaction 902: A1CH3CH3 + OH <=> A1CH3CH2 + H2O - k_f = 0.354 * exp((2.39) * logT - (-303.082365647525) * invT); - qf[909] *= k_f; - qr[909] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[145] - g_RT[146])); - // reaction 903: A1CH3CH3 + O2 <=> A1CH3CH2 + HO2 - k_f = 43.6 * exp((2.5) * logT - (23170.3396399788) * invT); - qf[910] *= k_f; - qr[910] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[145] - g_RT[146])); - // reaction 904: A1CH3CH3 + HO2 <=> A1CH3CH2 + H2O2 - k_f = 0.187 * exp((2.5) * logT - (7389.49016117606) * invT); - qf[911] *= k_f; - qr[911] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[145] - g_RT[146])); - // reaction 905: A1CH3CH3 + CH3 <=> A1CH3CH2 + CH4 - k_f = 844000000 * exp(-(11199.6957896497) * invT); - qf[912] *= k_f; - qr[912] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[145] - g_RT[146])); - // reaction 906: A1CH3CH3 + H <=> A1CH3 + CH3 - k_f = 4.62 * exp((2.17) * logT - (2095.13252374463) * invT); - qf[913] *= k_f; - qr[913] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[131] + g_RT[145])); - // reaction 907: A1CH3CH3 + OH <=> CH3 + HOA1CH3 - k_f = 0.00157 * exp((2.88) * logT - (1621.26345388965) * invT); - qf[914] *= k_f; - qr[914] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[133] + g_RT[145])); - // reaction 908: A1CH3CH3 + O => A1CH3 + CO + 2 H - k_f = 182 * exp((1.55) * logT - (1555.11059100296) * invT); - qf[915] *= k_f; - qr[915] *= - k_f * - exp(-(-2.000000 * g_RT[0] + g_RT[2] - g_RT[9] - g_RT[131] + g_RT[145])) * - ((refCinv * refCinv)); - // reaction 909: A1CH3CH2 => A1 + C2H2 + H - k_f = 820000000000000 * exp(-(40597.7039849612) * invT); - qf[916] *= k_f; - qr[916] *= k_f * exp(-(-g_RT[0] - g_RT[19] - g_RT[60] + g_RT[146])) * - ((refCinv * refCinv)); - // reaction 910: A1CH3CH2 + H <=> A1CH3* + CH3 - k_f = 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); - qf[917] *= k_f; - qr[917] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[139] + g_RT[146])); - // reaction 911: A1CH3CH2 + O <=> A1CH3CHO + H - k_f = 4370000000000 * exp((-1.34) * logT - (801.010224294637) * invT); - qf[918] *= k_f; - qr[918] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[146] - g_RT[147])); - // reaction 912: A1CH3CH2 + O <=> A1CH3* + CH2O - k_f = 5.99e+17 * exp((-2.47) * logT - (8148.40631137613) * invT); - qf[919] *= k_f; - qr[919] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[139] + g_RT[146])); - // reaction 913: A1CH3CH2 + O <=> A1CH3 + HCO - k_f = 1.97e+16 * exp((-2.36) * logT - (4102.46883580632) * invT); - qf[920] *= k_f; - qr[920] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[131] + g_RT[146])); - // reaction 914: A1CH3CH2 + OH => A1CH3CHO + H2 - k_f = 20000000; - qf[921] *= k_f; - qr[921] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[146] - g_RT[147])); - // reaction 915: A1CH3CH2 + O2 <=> A1CH3CHO + OH - k_f = 0.000138 * exp((2.42) * logT - (3744.05779775357) * invT); - qf[922] *= k_f; - qr[922] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[146] - g_RT[147])); - // reaction 916: A1CH3CH2 + O2 <=> CH2O + OA1CH3 - k_f = 0.00657 * exp((1.87) * logT - (2517.28601685487) * invT); - qf[923] *= k_f; - qr[923] *= k_f * exp(-(g_RT[1] - g_RT[15] - g_RT[134] + g_RT[146])); - // reaction 917: A1CH3CH2 + HO2 => A1CH3CHO + H + OH - k_f = 22800000 * exp((-0.31) * logT - (-330.749217933468) * invT); - qf[924] *= k_f; - qr[924] *= k_f * - exp(-(-g_RT[0] - g_RT[3] + g_RT[7] + g_RT[146] - g_RT[147])) * - (refCinv); - // reaction 918: A1CH3CH2 + HO2 => A1CH3* + CH2O + OH - k_f = 3130000000000 * exp((-1.44) * logT - (7016.64686914803) * invT); - qf[925] *= k_f; - qr[925] *= k_f * - exp(-(-g_RT[3] + g_RT[7] - g_RT[15] - g_RT[139] + g_RT[146])) * - (refCinv); - // reaction 919: A1CH3CH2 + HO2 => A1CH3 + HCO + OH - k_f = 103000000000 * exp((-1.33) * logT - (2970.70939357821) * invT); - qf[926] *= k_f; - qr[926] *= k_f * - exp(-(-g_RT[3] + g_RT[7] - g_RT[10] - g_RT[131] + g_RT[146])) * - (refCinv); - // reaction 920: A1CH3CH2 + C3H3 => A2CH3 + 2 H - k_f = 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - qf[927] *= k_f; - qr[927] *= k_f * - exp(-(-2.000000 * g_RT[0] + g_RT[39] + g_RT[146] - g_RT[148])) * - (refCinv); - // reaction 921: A1CH3CHO <=> A1CHOCH2 + H - k_f = 1.25e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); - qf[928] *= k_f; - qr[928] *= k_f * exp(-(-g_RT[0] + g_RT[147] - g_RT[149])) * (refCinv); - // reaction 922: A1CH3CHO => A1- + CH3 + CO - k_f = 2.16e+29 * exp((-3.58) * logT - (55436.818698877) * invT); - qf[929] *= k_f; - qr[929] *= k_f * exp(-(-g_RT[9] - g_RT[14] - g_RT[90] + g_RT[147])) * - ((refCinv * refCinv)); - // reaction 923: A1CH3CHO => A1CH3* + CO + H - k_f = 2.1e+16 * exp(-(41132.9101342112) * invT); - qf[930] *= k_f; - qr[930] *= k_f * exp(-(-g_RT[0] - g_RT[9] - g_RT[139] + g_RT[147])) * - ((refCinv * refCinv)); - // reaction 924: A1CH3CHO + H <=> A1CHOCH2 + H2 - k_f = 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); - qf[931] *= k_f; - qr[931] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[147] - g_RT[149])); - // reaction 925: A1CH3CHO + O <=> A1CHOCH2 + OH - k_f = 1.18e-06 * exp((4.09) * logT - (1280.89273330599) * invT); - qf[932] *= k_f; - qr[932] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[147] - g_RT[149])); - // reaction 926: A1CH3CHO + OH <=> A1CHOCH2 + H2O - k_f = 0.177 * exp((2.39) * logT - (-303.082365647525) * invT); - qf[933] *= k_f; - qr[933] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[147] - g_RT[149])); - // reaction 927: A1CH3CHO + O2 <=> A1CHOCH2 + HO2 - k_f = 21.8 * exp((2.5) * logT - (23170.3396399788) * invT); - qf[934] *= k_f; - qr[934] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[147] - g_RT[149])); - // reaction 928: A1CH3CHO + HO2 <=> A1CHOCH2 + H2O2 - k_f = 0.0933 * exp((2.5) * logT - (7389.49016117606) * invT); - qf[935] *= k_f; - qr[935] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[147] - g_RT[149])); - // reaction 929: A1CH3CHO + CH3 <=> A1CHOCH2 + CH4 - k_f = 422000000 * exp(-(11199.6957896497) * invT); - qf[936] *= k_f; - qr[936] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[147] - g_RT[149])); - // reaction 930: A1CH3CHO + H => A1CH3* + CO + H2 - k_f = 4090 * exp((1.16) * logT - (1209.93415126087) * invT); - qf[937] *= k_f; - qr[937] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[139] + g_RT[147])) * - (refCinv); - // reaction 931: A1CH3CHO + O => A1CH3* + CO + OH - k_f = 5840000 * exp(-(910.454816940505) * invT); - qf[938] *= k_f; - qr[938] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[139] + g_RT[147])) * - (refCinv); - // reaction 932: A1CH3CHO + OH => A1CH3* + CO + H2O - k_f = 289 * exp((1.35) * logT - (-791.38872164445) * invT); - qf[939] *= k_f; - qr[939] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[139] + g_RT[147])) * - (refCinv); - // reaction 933: A1CH3CHO + O2 => A1CH3* + CO + HO2 - k_f = 0.12 * exp((2.5) * logT - (18898.2867877963) * invT); - qf[940] *= k_f; - qr[940] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] - g_RT[139] + g_RT[147])) * - (refCinv); - // reaction 934: A1CH3CHO + HO2 => A1CH3* + CO + H2O2 - k_f = 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); - qf[941] *= k_f; - qr[941] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[139] + g_RT[147])) * - (refCinv); - // reaction 935: A1CH3CHO + CH3 => A1CH3* + CH4 + CO - k_f = 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); - qf[942] *= k_f; - qr[942] *= k_f * - exp(-(-g_RT[9] + g_RT[14] - g_RT[25] - g_RT[139] + g_RT[147])) * - (refCinv); - // reaction 936: A1CH3CHO + H <=> A1CH3 + HCO - k_f = 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); - qf[943] *= k_f; - qr[943] *= k_f * exp(-(g_RT[0] - g_RT[10] - g_RT[131] + g_RT[147])); - // reaction 937: A1CH3CHO + H <=> A1CHO + CH3 - k_f = 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); - qf[944] *= k_f; - qr[944] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[137] + g_RT[147])); - // reaction 938: A1CH3CHO + OH <=> HCO + HOA1CH3 - k_f = 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); - qf[945] *= k_f; - qr[945] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[133] + g_RT[147])); - // reaction 939: A1CH3CHO + OH => A1O + CH3 + CO + H - k_f = 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); - qf[946] *= k_f; - qr[946] *= - k_f * - exp(-(-g_RT[0] + g_RT[3] - g_RT[9] - g_RT[14] - g_RT[138] + g_RT[147])) * - ((refCinv * refCinv)); - // reaction 940: A1CHOCH2 + O <=> A1CHOCHO + H - k_f = 4370000000000 * exp((-1.34) * logT - (801.010224294637) * invT); - qf[947] *= k_f; - qr[947] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[149] - g_RT[150])); - // reaction 941: A1CHOCH2 + O => A1- + CH2O + CO - k_f = 5.99e+17 * exp((-2.47) * logT - (8148.40631137613) * invT); - qf[948] *= k_f; - qr[948] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[15] - g_RT[90] + g_RT[149])) * - (refCinv); - // reaction 942: A1CHOCH2 + O <=> A1CHO + HCO - k_f = 1.97e+16 * exp((-2.36) * logT - (4102.46883580632) * invT); - qf[949] *= k_f; - qr[949] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[137] + g_RT[149])); - // reaction 943: A1CHOCH2 + OH => A1CHOCHO + H2 - k_f = 20000000; - qf[950] *= k_f; - qr[950] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[149] - g_RT[150])); - // reaction 944: A1CHOCH2 + O2 <=> A1CHOCHO + OH - k_f = 0.000138 * exp((2.42) * logT - (3846.28626341179) * invT); - qf[951] *= k_f; - qr[951] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[149] - g_RT[150])); - // reaction 945: A1CHOCH2 + HO2 => A1CHOCHO + H + OH - k_f = 1190 * exp((1.03) * logT - (-1131.75441006145) * invT); - qf[952] *= k_f; - qr[952] *= k_f * - exp(-(-g_RT[0] - g_RT[3] + g_RT[7] + g_RT[149] - g_RT[150])) * - (refCinv); - // reaction 946: A1CHOCHO => A1- + 2 CO + H - k_f = 4.2e+16 * exp(-(41132.9101342112) * invT); - qf[953] *= k_f; - qr[953] *= k_f * - exp(-(-g_RT[0] - 2.000000 * g_RT[9] - g_RT[90] + g_RT[150])) * - ((refCinv * refCinv * refCinv)); - // reaction 947: A1CHOCHO + H => A1CHO + CO + H - k_f = 8180 * exp((1.16) * logT - (1209.93415126087) * invT); - qf[44] *= k_f; - qr[44] *= k_f * exp(-(-g_RT[9] - g_RT[137] + g_RT[150])) * (refCinv); - // reaction 948: A1CHOCHO + O => A1CHO + CO + O - k_f = 11700000 * exp(-(910.454816940505) * invT); - qf[45] *= k_f; - qr[45] *= k_f * exp(-(-g_RT[9] - g_RT[137] + g_RT[150])) * (refCinv); - // reaction 949: A1CHOCHO + OH => A1CHO + CO + OH - k_f = 578 * exp((1.35) * logT - (-791.38872164445) * invT); - qf[46] *= k_f; - qr[46] *= k_f * exp(-(-g_RT[9] - g_RT[137] + g_RT[150])) * (refCinv); - // reaction 950: A1CHOCHO + O2 => A1CHO + CO + O2 - k_f = 0.24 * exp((2.5) * logT - (18898.2867877963) * invT); - qf[47] *= k_f; - qr[47] *= k_f * exp(-(-g_RT[9] - g_RT[137] + g_RT[150])) * (refCinv); - // reaction 951: A1CHOCHO + HO2 => A1CHO + CO + HO2 - k_f = 0.0818 * exp((2.5) * logT - (5134.39512370543) * invT); - qf[48] *= k_f; - qr[48] *= k_f * exp(-(-g_RT[9] - g_RT[137] + g_RT[150])) * (refCinv); - // reaction 952: A1CHOCHO + CH3 => A1CHO + CO + CH3 - k_f = 6.98e-14 * exp((6.21) * logT - (820.253229595009) * invT); - qf[49] *= k_f; - qr[49] *= k_f * exp(-(-g_RT[9] - g_RT[137] + g_RT[150])) * (refCinv); - // reaction 953: A1CHOCHO + H <=> A1CHO + HCO - k_f = 4.62 * exp((2.17) * logT - (2095.13252374463) * invT); - qf[954] *= k_f; - qr[954] *= k_f * exp(-(g_RT[0] - g_RT[10] - g_RT[137] + g_RT[150])); - // reaction 954: A1CHOCHO + OH => A1O + CO + H + HCO - k_f = 0.00157 * exp((2.88) * logT - (1621.26345388965) * invT); - qf[955] *= k_f; - qr[955] *= - k_f * - exp(-(-g_RT[0] + g_RT[3] - g_RT[9] - g_RT[10] - g_RT[138] + g_RT[150])) * - ((refCinv * refCinv)); - // reaction 955: A2CH3 + H <=> A2 + CH3 - k_f = 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); - qf[956] *= k_f; - qr[956] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[97] + g_RT[148])); - // reaction 956: A2CH3 + OH <=> A2OH + CH3 - k_f = 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); - qf[957] *= k_f; - qr[957] *= k_f * exp(-(g_RT[3] - g_RT[14] + g_RT[148] - g_RT[151])); - // reaction 957: A2CH3 <=> A2CH2 + H - k_f = 1.25e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); - qf[958] *= k_f; - qr[958] *= k_f * exp(-(-g_RT[0] + g_RT[148] - g_RT[152])) * (refCinv); - // reaction 958: A2CH3 <=> A2- + CH3 - k_f = 3.2e+34 * exp((-5.02) * logT - (57493.4652120209) * invT); - qf[959] *= k_f; - qr[959] *= k_f * exp(-(-g_RT[14] - g_RT[96] + g_RT[148])) * (refCinv); - // reaction 959: A2CH2 + H <=> A2- + CH3 - k_f = 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); - qf[960] *= k_f; - qr[960] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[96] + g_RT[152])); - // reaction 960: A2CH2 <=> C2H2 + C9H7 - k_f = 820000000000000 * exp(-(40597.7039849612) * invT); - qf[961] *= k_f; - qr[961] *= k_f * exp(-(-g_RT[19] - g_RT[127] + g_RT[152])) * (refCinv); - // reaction 961: A2CH3 + H <=> A2CH2 + H2 - k_f = 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); - qf[962] *= k_f; - qr[962] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[148] - g_RT[152])); - // reaction 962: A2CH3 + O <=> A2CH2 + OH - k_f = 1.18e-06 * exp((4.09) * logT - (1280.89273330599) * invT); - qf[963] *= k_f; - qr[963] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[148] - g_RT[152])); - // reaction 963: A2CH3 + OH <=> A2CH2 + H2O - k_f = 0.177 * exp((2.39) * logT - (-303.082365647525) * invT); - qf[964] *= k_f; - qr[964] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[148] - g_RT[152])); - // reaction 964: A2CH3 + O2 <=> A2CH2 + HO2 - k_f = 21.8 * exp((2.5) * logT - (23170.3396399788) * invT); - qf[965] *= k_f; - qr[965] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[148] - g_RT[152])); - // reaction 965: A2CH3 + CH3 <=> A2CH2 + CH4 - k_f = 422000000 * exp(-(11199.6957896497) * invT); - qf[966] *= k_f; - qr[966] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[148] - g_RT[152])); - // reaction 966: A2CH3 + HO2 <=> A2CH2 + H2O2 - k_f = 0.0933 * exp((2.5) * logT - (7389.49016117606) * invT); - qf[967] *= k_f; - qr[967] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[148] - g_RT[152])); - // reaction 967: A2CH3 + O => A2 + CO + 2 H - k_f = 11000000 * exp(-(2280.35148192738) * invT); - qf[968] *= k_f; - qr[968] *= - k_f * - exp(-(-2.000000 * g_RT[0] + g_RT[2] - g_RT[9] - g_RT[97] + g_RT[148])) * - ((refCinv * refCinv)); - // reaction 968: A2CH3 + O => C9H7 + CH3 + CO - k_f = 14700000 * exp(-(2280.35148192738) * invT); - qf[969] *= k_f; - qr[969] *= k_f * - exp(-(g_RT[2] - g_RT[9] - g_RT[14] - g_RT[127] + g_RT[148])) * - (refCinv); - // reaction 969: A2CH2 + O <=> A2CH2O - k_f = 228000000; - qf[970] *= k_f; - qr[970] *= k_f * exp(-(g_RT[2] + g_RT[152] - g_RT[153])) * (refC); - // reaction 970: A2CH2 + OH => A2CH2O + H - k_f = 20000000; - qf[971] *= k_f; - qr[971] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[152] - g_RT[153])); - // reaction 971: A2CH2 + HO2 <=> A2CH2O + OH - k_f = 1190 * exp((1.03) * logT - (-1131.75441006145) * invT); - qf[972] *= k_f; - qr[972] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[152] - g_RT[153])); - // reaction 972: A2CH2 + C3H3 => A3 + 2 H - k_f = 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - qf[973] *= k_f; - qr[973] *= k_f * - exp(-(-2.000000 * g_RT[0] + g_RT[39] - g_RT[113] + g_RT[152])) * - (refCinv); - // reaction 973: A2CH2 + O2 <=> A2CHO + OH - k_f = 3760000000 * exp((-1.55) * logT - (5697.26812524129) * invT); - qf[974] *= k_f; - qr[974] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[152] - g_RT[154])); - // reaction 974: A2CH2 + O2 <=> A2O + CH2O - k_f = 3080 * exp((0.37) * logT - (8509.22272509144) * invT); - qf[975] *= k_f; - qr[975] *= k_f * exp(-(g_RT[1] - g_RT[15] + g_RT[152] - g_RT[155])); - // reaction 975: A2CH2O <=> A2CHO + H - k_f = 5.26e+28 * exp((-5.08) * logT - (11196.0877261558) * invT); - qf[976] *= k_f; - qr[976] *= k_f * exp(-(-g_RT[0] + g_RT[153] - g_RT[154])) * (refCinv); - // reaction 976: A2CH2O <=> A2- + CH2O - k_f = 7.21e+33 * exp((-6.21) * logT - (18543.4838132373) * invT); - qf[977] *= k_f; - qr[977] *= k_f * exp(-(-g_RT[15] - g_RT[96] + g_RT[153])) * (refCinv); - // reaction 977: A2CH2O + H <=> A2CHO + H2 - k_f = 13300000; - qf[978] *= k_f; - qr[978] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[153] - g_RT[154])); - // reaction 978: A2CH2O + O <=> A2CHO + OH - k_f = 6670000; - qf[979] *= k_f; - qr[979] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[153] - g_RT[154])); - // reaction 979: A2CH2O + OH <=> A2CHO + H2O - k_f = 3330000; - qf[980] *= k_f; - qr[980] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[153] - g_RT[154])); - // reaction 980: A2CH2O + O2 <=> A2CHO + HO2 - k_f = 2.85e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); - qf[981] *= k_f; - qr[981] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[153] - g_RT[154])); - // reaction 981: A2CHO => A2- + CO + H - k_f = 2.1e+16 * exp(-(41132.9101342112) * invT); - qf[982] *= k_f; - qr[982] *= k_f * exp(-(-g_RT[0] - g_RT[9] - g_RT[96] + g_RT[154])) * - ((refCinv * refCinv)); - // reaction 982: A2CHO + H => A2- + CO + H2 - k_f = 4090 * exp((1.16) * logT - (1209.93415126087) * invT); - qf[983] *= k_f; - qr[983] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[96] + g_RT[154])) * - (refCinv); - // reaction 983: A2CHO + O => A2- + CO + OH - k_f = 5840000 * exp(-(910.454816940505) * invT); - qf[984] *= k_f; - qr[984] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[96] + g_RT[154])) * - (refCinv); - // reaction 984: A2CHO + OH => A2- + CO + H2O - k_f = 289 * exp((1.35) * logT - (-791.38872164445) * invT); - qf[985] *= k_f; - qr[985] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[96] + g_RT[154])) * - (refCinv); - // reaction 985: A2CHO + O2 => A2- + CO + HO2 - k_f = 0.12 * exp((2.5) * logT - (18898.2867877963) * invT); - qf[986] *= k_f; - qr[986] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] - g_RT[96] + g_RT[154])) * - (refCinv); - // reaction 986: A2CHO + HO2 => A2- + CO + H2O2 - k_f = 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); - qf[987] *= k_f; - qr[987] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[96] + g_RT[154])) * - (refCinv); - // reaction 987: A2CHO + CH3 => A2- + CH4 + CO - k_f = 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); - qf[988] *= k_f; - qr[988] *= k_f * - exp(-(-g_RT[9] + g_RT[14] - g_RT[25] - g_RT[96] + g_RT[154])) * - (refCinv); - // reaction 988: A1 <=> A1- + H - k_f = 1.29e+61 * exp((-12.48) * logT - (74519.1217570248) * invT); - qf[989] *= k_f; - qr[989] *= k_f * exp(-(-g_RT[0] + g_RT[60] - g_RT[90])) * (refCinv); - // reaction 989: A1- (+M) <=> H + O-C6H4 (+M) - k_f = 4300000000000 * exp((0.62) * logT - (38899.4685098701) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + - (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - redP = Corr / k_f * 1e+78 * exp(-18.87 * logT - (45340.0128113383) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.098) * exp(-T * 0.0014367816091954) + - 0.902 * exp(-T * 0.00279329608938547) + exp(-3856 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[32] *= Corr * k_f; - qr[32] *= Corr * k_f * exp(-(-g_RT[0] + g_RT[90] - g_RT[130])) * (refCinv); - // reaction 990: C2H2 + C4H2 <=> O-C6H4 - k_f = 5e+72 * exp((-19.31) * logT - (34178.8030322893) * invT); - qf[990] *= k_f; - qr[990] *= k_f * exp(-(g_RT[19] + g_RT[50] - g_RT[130])) * (refC); - // reaction 991: A1 + H <=> A1- + H2 - k_f = 602 * exp((1.8) * logT - (8228.98639607145) * invT); - qf[991] *= k_f; - qr[991] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[60] - g_RT[90])); - // reaction 992: A1 + OH <=> A1- + H2O - k_f = 0.0234 * exp((2.68) * logT - (369.235228534213) * invT); - qf[992] *= k_f; - qr[992] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[60] - g_RT[90])); - // reaction 993: A1 + OH <=> A1OH + H - k_f = 0.000132 * exp((3.25) * logT - (2813.15225551476) * invT); - qf[993] *= k_f; - qr[993] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[60] - g_RT[132])); - // reaction 994: A1 + O2 <=> A1- + HO2 - k_f = 434000000 * exp(-(32353.0776149166) * invT); - qf[994] *= k_f; - qr[994] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[60] - g_RT[90])); - // reaction 995: A1 + O <=> A1O + H - k_f = 274 * exp((1.55) * logT - (1555.11059100296) * invT); - qf[995] *= k_f; - qr[995] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[60] - g_RT[138])); - // reaction 996: A1 + O <=> A1O + H - k_f = 19.9 * exp((1.8) * logT - (2000.12018507405) * invT); - qf[996] *= k_f; - qr[996] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[60] - g_RT[138])); - // reaction 997: A1 + O <=> A1OH - k_f = 2030000 * exp((0.3) * logT - (2215.40633903862) * invT); - qf[997] *= k_f; - qr[997] *= k_f * exp(-(g_RT[2] + g_RT[60] - g_RT[132])) * (refC); - // reaction 998: A1 + O <=> C5H6 + CO - k_f = 58000000000 * exp((-0.77) * logT - (7694.98293465279) * invT); - qf[998] *= k_f; - qr[998] *= k_f * exp(-(g_RT[2] - g_RT[9] + g_RT[60] - g_RT[121])); - // reaction 999: A1 + O <=> A1- + OH - k_f = 40000000 * exp(-(7396.7062881637) * invT); - qf[999] *= k_f; - qr[999] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[60] - g_RT[90])); - // reaction 1000: A1- + O2 <=> A1O + O - k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - qf[1000] *= k_f; - qr[1000] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[90] - g_RT[138])); - // reaction 1001: A1- + O2 <=> H + OC6H4O - k_f = 30000000 * exp(-(4519.81157759146) * invT); - qf[1001] *= k_f; - qr[1001] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[90] - g_RT[156])); - // reaction 1002: A1- + O <=> A1O - k_f = 100000000; - qf[1002] *= k_f; - qr[1002] *= k_f * exp(-(g_RT[2] + g_RT[90] - g_RT[138])) * (refC); - // reaction 1003: A1- + OH <=> A1O + H - k_f = 30000000; - qf[1003] *= k_f; - qr[1003] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[90] - g_RT[138])); - // reaction 1004: A1- + HO2 <=> A1O + OH - k_f = 30000000; - qf[1004] *= k_f; - qr[1004] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[90] - g_RT[138])); - // reaction 1005: A1- + CH4 <=> A1 + CH3 - k_f = 3.89e-09 * exp((4.57) * logT - (2645.97864696777) * invT); - qf[1005] *= k_f; - qr[1005] *= k_f * exp(-(-g_RT[14] + g_RT[25] - g_RT[60] + g_RT[90])); - // reaction 1006: A1OH <=> C5H6 + CO - k_f = 6.59e+15 * exp((-0.61) * logT - (37297.4480612808) * invT); - qf[1006] *= k_f; - qr[1006] *= k_f * exp(-(-g_RT[9] - g_RT[121] + g_RT[132])) * (refCinv); - // reaction 1007: A1OH <=> A1O + H - k_f = 1.01e+71 * exp((-15.92) * logT - (62796.2416642712) * invT); - qf[1007] *= k_f; - qr[1007] *= k_f * exp(-(-g_RT[0] + g_RT[132] - g_RT[138])) * (refCinv); - // reaction 1008: A1OH + H <=> A1O + H2 - k_f = 6.83e-05 * exp((3.4) * logT - (3639.41892426613) * invT); - qf[1008] *= k_f; - qr[1008] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[132] - g_RT[138])); - // reaction 1009: A1OH + OH <=> A1O + H2O - k_f = 1.73e-05 * exp((3.4) * logT - (-574.899879848602) * invT); - qf[1009] *= k_f; - qr[1009] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[132] - g_RT[138])); - // reaction 1010: A1OH + CH3 <=> A1O + CH4 - k_f = 3.7e-10 * exp((4.7) * logT - (2429.48980517192) * invT); - qf[1010] *= k_f; - qr[1010] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[132] - g_RT[138])); - // reaction 1011: A1OH + O2 <=> A1O + HO2 - k_f = 73200000 * exp(-(20833.4567978149) * invT); - qf[1011] *= k_f; - qr[1011] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[132] - g_RT[138])); - // reaction 1012: A1O <=> C5H5 + CO - k_f = 29000000000 * exp(-(18329.400347104) * invT); - qf[1012] *= k_f; - qr[1012] *= k_f * exp(-(-g_RT[9] - g_RT[122] + g_RT[138])) * (refCinv); - // reaction 1013: A1O + O <=> H + OC6H4O - k_f = 63400000 * exp((0.03) * logT - (-198.448524326749) * invT); - qf[1013] *= k_f; - qr[1013] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[138] - g_RT[156])); - // reaction 1014: A1O + O2 <=> OC6H4O + OH - k_f = 65.1 * exp((1.3) * logT - (8890.47979977172) * invT); - qf[1014] *= k_f; - qr[1014] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[138] - g_RT[156])); - // reaction 1015: OC6H4O <=> C5H4O + CO - k_f = 740000000000 * exp(-(29690.2663704776) * invT); - qf[1015] *= k_f; - qr[1015] *= k_f * exp(-(-g_RT[9] - g_RT[124] + g_RT[156])) * (refCinv); - // reaction 1016: H + OC6H4O <=> CO + T-C5H5O - k_f = 4300 * exp((1.45) * logT - (1945.99420050009) * invT); - qf[1016] *= k_f; - qr[1016] *= k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[123] + g_RT[156])); - // reaction 1017: O + OC6H4O => C2H2 + CH2CO + 2 CO - k_f = 30000000 * exp(-(2516.0833290236) * invT); - qf[1017] *= k_f; - qr[1017] *= - k_f * - exp(-(g_RT[2] - 2.000000 * g_RT[9] - g_RT[18] - g_RT[19] + g_RT[156])) * - ((refCinv * refCinv)); - // reaction 1018: A2 + O <=> A2O + H - k_f = 18300000 * exp(-(2279.1487940961) * invT); - qf[1018] *= k_f; - qr[1018] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[97] - g_RT[155])); - // reaction 1019: A2 + O <=> A2OH - k_f = 18300000 * exp(-(2279.1487940961) * invT); - qf[1019] *= k_f; - qr[1019] *= k_f * exp(-(g_RT[2] + g_RT[97] - g_RT[151])) * (refC); - // reaction 1020: A2 + OH <=> A2OH + H - k_f = 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); - qf[1020] *= k_f; - qr[1020] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[97] - g_RT[151])); - // reaction 1021: A2- + O2 <=> A2O + O - k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - qf[1021] *= k_f; - qr[1021] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[96] - g_RT[155])); - // reaction 1022: A2* + O2 <=> A2O + O - k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - qf[1022] *= k_f; - qr[1022] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[98] - g_RT[155])); - // reaction 1023: A2- + O2 => C9H6O + CO + H - k_f = 30000000 * exp(-(4519.81157759146) * invT); - qf[1023] *= k_f; - qr[1023] *= k_f * - exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[96] - g_RT[129])) * - (refCinv); - // reaction 1024: A2* + O2 => C9H6O + CO + H - k_f = 30000000 * exp(-(4519.81157759146) * invT); - qf[1024] *= k_f; - qr[1024] *= k_f * - exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[98] - g_RT[129])) * - (refCinv); - // reaction 1025: A2- + O <=> A2O - k_f = 100000000; - qf[1025] *= k_f; - qr[1025] *= k_f * exp(-(g_RT[2] + g_RT[96] - g_RT[155])) * (refC); - // reaction 1026: A2* + O <=> A2O - k_f = 100000000; - qf[1026] *= k_f; - qr[1026] *= k_f * exp(-(g_RT[2] + g_RT[98] - g_RT[155])) * (refC); - // reaction 1027: A2- + OH <=> A2O + H - k_f = 30000000; - qf[1027] *= k_f; - qr[1027] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[96] - g_RT[155])); - // reaction 1028: A2* + OH <=> A2O + H - k_f = 30000000; - qf[1028] *= k_f; - qr[1028] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[98] - g_RT[155])); - // reaction 1029: A2OH <=> C9H8 + CO - k_f = 8.62e+15 * exp((-0.61) * logT - (37297.4480612808) * invT); - qf[1029] *= k_f; - qr[1029] *= k_f * exp(-(-g_RT[9] - g_RT[126] + g_RT[151])) * (refCinv); - // reaction 1030: A2OH <=> A2O + H - k_f = 1.01e+71 * exp((-15.92) * logT - (62796.2416642712) * invT); - qf[1030] *= k_f; - qr[1030] *= k_f * exp(-(-g_RT[0] + g_RT[151] - g_RT[155])) * (refCinv); - // reaction 1031: A2OH + H <=> A2O + H2 - k_f = 6.83e-05 * exp((3.4) * logT - (3639.41892426613) * invT); - qf[1031] *= k_f; - qr[1031] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[151] - g_RT[155])); - // reaction 1032: A2OH + OH <=> A2O + H2O - k_f = 1.73e-05 * exp((3.4) * logT - (-574.899879848602) * invT); - qf[1032] *= k_f; - qr[1032] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[151] - g_RT[155])); - // reaction 1033: A2OH + CH3 <=> A2O + CH4 - k_f = 3.7e-10 * exp((4.7) * logT - (2429.48980517192) * invT); - qf[1033] *= k_f; - qr[1033] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[151] - g_RT[155])); - // reaction 1034: A2O <=> C9H7 + CO - k_f = 29000000000 * exp(-(18329.400347104) * invT); - qf[1034] *= k_f; - qr[1034] *= k_f * exp(-(-g_RT[9] - g_RT[127] + g_RT[155])) * (refCinv); - // reaction 1035: A2O + O => C9H6O + CO + H - k_f = 168000000; - qf[1035] *= k_f; - qr[1035] *= k_f * - exp(-(-g_RT[0] + g_RT[2] - g_RT[9] - g_RT[129] + g_RT[155])) * - (refCinv); - // reaction 1036: A2O + O2 => C9H6O + CO + OH - k_f = 65.1 * exp((1.3) * logT - (8890.47979977172) * invT); - qf[1036] *= k_f; - qr[1036] *= k_f * - exp(-(g_RT[1] - g_RT[3] - g_RT[9] - g_RT[129] + g_RT[155])) * - (refCinv); - // reaction 1037: A3- + O2 => A2C2H2B + 2 CO - k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - qf[1037] *= k_f; - qr[1037] *= k_f * - exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[100] + g_RT[112])) * - (refCinv); - // reaction 1038: A3* + O2 => A2C2H2A + 2 CO - k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - qf[1038] *= k_f; - qr[1038] *= k_f * - exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[99] + g_RT[114])) * - (refCinv); - // reaction 1039: A4- + O2 => A3- + 2 CO - k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - qf[1039] *= k_f; - qr[1039] *= k_f * - exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[112] + g_RT[118])) * - (refCinv); - // reaction 1040: A2R5- + O2 => A2- + 2 CO - k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - qf[1040] *= k_f; - qr[1040] *= k_f * - exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[96] + g_RT[106])) * - (refCinv); - // reaction 1041: A3R5- + O2 => A3- + 2 CO - k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - qf[1041] *= k_f; - qr[1041] *= k_f * - exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[112] + g_RT[115])) * - (refCinv); - // reaction 1042: A3 + OH => A2C2HA + CH3 + CO - k_f = 0.00011 * exp((3.25) * logT - (2813.15225551476) * invT); - qf[1042] *= k_f; - qr[1042] *= k_f * - exp(-(g_RT[3] - g_RT[9] - g_RT[14] - g_RT[101] + g_RT[113])) * - (refCinv); - // reaction 1043: A3 + OH => A2C2HB + CH3 + CO - k_f = 0.00011 * exp((3.25) * logT - (2813.15225551476) * invT); - qf[1043] *= k_f; - qr[1043] *= k_f * - exp(-(g_RT[3] - g_RT[9] - g_RT[14] - g_RT[102] + g_RT[113])) * - (refCinv); - // reaction 1044: A4 + OH => A3 + HCCO - k_f = 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); - qf[1044] *= k_f; - qr[1044] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[113] + g_RT[117])); - // reaction 1045: A2R5 + OH => A2 + HCCO - k_f = 0.000176 * exp((3.25) * logT - (2813.15225551476) * invT); - qf[1045] *= k_f; - qr[1045] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[97] + g_RT[105])); - // reaction 1046: A3R5 + OH => A3 + HCCO - k_f = 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); - qf[1046] *= k_f; - qr[1046] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[113] + g_RT[116])); - // reaction 1047: A4R5 + OH => A4 + HCCO - k_f = 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); - qf[1047] *= k_f; - qr[1047] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[117] + g_RT[119])); - // reaction 1048: FLTN + OH => A3 + HCCO - k_f = 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); - qf[1048] *= k_f; - qr[1048] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[113] + g_RT[120])); -} - -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) -{ - const amrex::Real invT = 1.0 / T; - const amrex::Real logT = log(T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - const amrex::Real refC = 101325 / 8.31446 * invT; - const amrex::Real refCinv = 1 / refC; - - for (int i = 0; i < 158; ++i) { - wdot[i] = 0.0; - } - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 158; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[158]; - gibbs(g_RT, T); - - { - // reaction 11: H + O2 (+M) <=> HO2 (+M) - const amrex::Real k_f = 5120000 * exp((0.44) * logT); - amrex::Real Corr = mixture + (-0.15) * sc[1] + (-0.25) * sc[4] + - (10.89) * sc[5] + (1.18) * sc[6] + - (0.0900000000000001) * sc[9] + (-0.6) * sc[21]; - const amrex::Real redP = Corr / k_f * 63300000 * exp(-1.4 * logT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10(0.0 + 0.5 * exp(-T * 1e-10) + 0.0); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[1]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[1] - g_RT[7])) * (refC) * (sc[7]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] -= qdot; - wdot[7] += qdot; - } - - { - // reaction 13: 2 OH (+M) <=> H2O2 (+M) - const amrex::Real k_f = 111000000 * exp((-0.37) * logT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 201000 * exp(-0.58 * logT - -1153.40782319102 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2654 * exp(-T * 0.0106382978723404) + - 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[3] * sc[3])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[3] - g_RT[8])) * (refC) * (sc[8]); - const amrex::Real qdot = qf - qr; - wdot[3] -= 2.000000 * qdot; - wdot[8] += qdot; - } - - { - // reaction 26: CO + O (+M) <=> CO2 (+M) - const amrex::Real k_f = 13600 * exp(-(1200.31264861068) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 1170000000000 * exp(-2.79 * logT - 2109.56477771991 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 1e-07) + exp(-10000000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[9]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] - g_RT[6] + g_RT[9])) * (refC) * (sc[6]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[9] -= qdot; - } - - { - // reaction 44: CH + H2 (+M) <=> CH3 (+M) - const amrex::Real k_f = - 1970000 * exp((0.43) * logT - (-186.421646014016) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 48200000000000 * exp(-2.8 * logT - 297.068926491158 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.422 * exp(-T * 0.00819672131147541) + - 0.578 * exp(-T * 0.000394477317554241) + exp(-9365 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[4] * sc[12]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[4] + g_RT[12] - g_RT[14])) * (refC) * (sc[14]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[12] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 47: CH + CO (+M) <=> HCCO (+M) - const amrex::Real k_f = 50000000; - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 2.69e+16 * exp(-3.74 * logT - 974.202304164647 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4243 * exp(-T * 0.00421940928270042) + - 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[9] * sc[12]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[9] + g_RT[12] - g_RT[16])) * (refC) * (sc[16]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[12] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 49: CO + H2 (+M) <=> CH2O (+M) - const amrex::Real k_f = 43 * exp((1.5) * logT - (40056.4793643883) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 5.07e+15 * exp(-3.42 * logT - 42446.2754389615 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.0679999999999999 * exp(-T * 0.0050761421319797) + - 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[4] * sc[9]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[4] + g_RT[9] - g_RT[15])) * (refC) * (sc[15]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[9] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 50: H + HCO (+M) <=> CH2O (+M) - const amrex::Real k_f = - 1090000 * exp((0.48) * logT - (-131.098005775446) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 2470000000000 * exp(-2.57 * logT - 214.083466133302 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2176 * exp(-T * 0.003690036900369) + - 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[10]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[10] - g_RT[15])) * (refC) * (sc[15]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[10] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 51: H + T-CH2 (+M) <=> CH3 (+M) - const amrex::Real k_f = 600000000; - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = Corr / k_f * 104000000000000 * - exp(-2.76 * logT - 804.618287788456 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.438 * exp(-T * 0.010989010989011) + - 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[13]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[13] - g_RT[14])) * (refC) * (sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[13] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 61: CO + T-CH2 (+M) <=> CH2CO (+M) - const amrex::Real k_f = - 810000 * exp((0.5) * logT - (2269.52729144592) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.86571788355 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4093 * exp(-T * 0.00363636363636364) + - 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[9] * sc[13]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[9] + g_RT[13] - g_RT[18])) * (refC) * (sc[18]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[13] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 74: H2O + S-CH2 (+M) <=> CH3OH (+M) - const amrex::Real k_f = - 482000000000 * exp((-1.16) * logT - (576.102567679875) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 1.88e+26 * exp(-6.36 * logT - 2536.52902215524 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.3973 * exp(-T * 0.00480769230769231) + - 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[5] * sc[20]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[5] + g_RT[20] - g_RT[22])) * (refC) * (sc[22]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[20] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 80: CH2O + H (+M) <=> CH2OH (+M) - const amrex::Real k_f = - 540000 * exp((0.45) * logT - (1811.29316339748) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 1.27e+20 * exp(-4.82 * logT - 3285.82366970513 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2813 * exp(-T * 0.00970873786407767) + - 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[15]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[15] - g_RT[23])) * (refC) * (sc[23]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[15] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 81: CH2O + H (+M) <=> CH3O (+M) - const amrex::Real k_f = - 540000 * exp((0.45) * logT - (1308.55455342528) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 2.2e+18 * exp(-4.8 * logT - 2797.5173137082 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.242 * exp(-T * 0.0106382978723404) + - 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[15]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[15] - g_RT[24])) * (refC) * (sc[24]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[15] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 88: CH3 + H (+M) <=> CH4 (+M) - const amrex::Real k_f = 69200000 * exp((0.18) * logT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[6] + (0.5) * sc[9] + - (-0.3) * sc[21] + (2) * sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 3.47e+26 * exp(-6.3 * logT - 2553.36665179307 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.217 * exp(-T * 0.0135135135135135) + - 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[25])) * (refC) * (sc[25]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] -= qdot; - wdot[25] += qdot; - } - - { - // reaction 91: CH3 + OH (+M) <=> CH3OH (+M) - const amrex::Real k_f = - 2790000000000 * exp((-1.43) * logT - (669.912218519191) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 4e+24 * exp(-5.92 * logT - 1580.37206762635 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.588 * exp(-T * 0.00512820512820513) + - 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[3] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[3] + g_RT[14] - g_RT[22])) * (refC) * (sc[22]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[14] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 97: CH3 + O2 (+M) <=> CH3O2 (+M) - const amrex::Real k_f = 101 * exp((1.63) * logT); - amrex::Real Corr = mixture; - const amrex::Real redP = - Corr / k_f * 3.82e+19 * exp(-4.89 * logT - 1727.09998304169 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.955 * exp(-T * 0.00113623451880468) + 0.045 * exp(-T * 4e-10) + - exp(-1786000000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[14] - g_RT[26])) * (refC) * (sc[26]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] -= qdot; - wdot[26] += qdot; - } - - { - // reaction 112: CH3O + H (+M) <=> CH3OH (+M) - const amrex::Real k_f = - 2430000 * exp((0.52) * logT - (25.2564444567389) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 4.66e+29 * exp(-7.44 * logT - 7085.20510769727 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.3 * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + - exp(-10000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[24]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[22] + g_RT[24])) * (refC) * (sc[22]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[22] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 120: CH2OH + H (+M) <=> CH3OH (+M) - const amrex::Real k_f = - 1060000 * exp((0.5) * logT - (43.2967619258381) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 4.36e+19 * exp(-4.65 * logT - 2556.97471528689 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4 * exp(-T * 0.01) + 0.6 * exp(-T * 0.000111111111111111) + - exp(-10000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[23]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[22] + g_RT[23])) * (refC) * (sc[22]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[22] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 141: C2H + H (+M) <=> C2H2 (+M) - const amrex::Real k_f = 100000000000 * exp((-1) * logT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 2.6e+21 * exp(-4.8 * logT - 956.161986695548 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.3536 * exp(-T * 0.00757575757575758) + - 0.6464 * exp(-T * 0.000760456273764259) + exp(-5566 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[17]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[17] - g_RT[19])) * (refC) * (sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[17] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 152: C2H2 + H (+M) <=> C2H3 (+M) - const amrex::Real k_f = - 17100 * exp((1.27) * logT - (1362.67550583257) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 6.34e+19 * exp(-4.66 * logT - 1902.69743857425 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.7878 * exp(-T * 1) + 0.2122 * exp(-T * -9.79240109674892e-05) + 0.0); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[19]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[19] - g_RT[27])) * (refC) * (sc[27]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[19] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 166: C2H3 + H (+M) <=> C2H4 (+M) - const amrex::Real k_f = - 6080000 * exp((0.27) * logT - (140.719508425632) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.57365497185 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.218 * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[27]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[27] - g_RT[28])) * (refC) * (sc[28]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[27] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 191: C2H4 (+M) <=> H2 + H2C2 (+M) - const amrex::Real k_f = - 8000000000000 * exp((0.44) * logT - (44685.7355346256) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 7e+44 * exp(-9.31 * logT - 50271.1536915585 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.265 * exp(-T * 0.00555555555555556) + - 0.735 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[28]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[4] + g_RT[28] - g_RT[33])) * - (refCinv) * (sc[4] * sc[33]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[28] -= qdot; - wdot[33] += qdot; - } - - { - // reaction 192: C2H4 + H (+M) <=> C2H5 (+M) - const amrex::Real k_f = - 1370 * exp((1.46) * logT - (681.939096831924) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 2.03e+27 * exp(-6.64 * logT - 2903.35887502691 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 1.569 * exp(-T * 0.00334448160535117) + - -0.569 * exp(-T * -0.000109325461900077) + exp(-152.4 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[28]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[28] - g_RT[29])) * (refC) * (sc[29]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[28] -= qdot; - wdot[29] += qdot; - } - - { - // reaction 200: C2H4 + CH3 (+M) <=> N-C3H7 (+M) - const amrex::Real k_f = - 2.55 * exp((1.6) * logT - (2868.48092791999) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 3e+51 * exp(-14.6 * logT - 9143.05430867243 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.8106 * exp(-T * 0.0036101083032491) + - 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[14] * sc[28]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[14] + g_RT[28] - g_RT[35])) * (refC) * (sc[35]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[28] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 201: C2H5 + H (+M) <=> C2H6 (+M) - const amrex::Real k_f = - 521000000000 * exp((-0.99) * logT - (794.99678513827) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3363.99837873789 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.1578 * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[29]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[29] - g_RT[36])) * (refC) * (sc[36]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[29] -= qdot; - wdot[36] += qdot; - } - - { - // reaction 209: C3H8 (+M) <=> C2H5 + CH3 (+M) - const amrex::Real k_f = - 1.29e+37 * exp((-5.84) * logT - (49007.0985878903) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 5.64e+68 * exp(-15.74 * logT - 49677.0108064095 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.69 * exp(-T * 0.02) + 0.31 * exp(-T * 0.000333333333333333) + - exp(-9000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[37]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[14] - g_RT[29] + g_RT[37])) * (refCinv) * - (sc[14] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[29] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 210: C2H6 (+M) <=> 2 CH3 (+M) - const amrex::Real k_f = - 1.88e+50 * exp((-9.72) * logT - (54016.4141771433) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 3.72e+59 * exp(-13.14 * logT - 51116.6633656102 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.61 * exp(-T * 0.01) + 0.39 * exp(-T * 0.000526315789473684) + - exp(-6000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[36]); - const amrex::Real qr = Corr * k_f * - exp(-(-2.000000 * g_RT[14] + g_RT[36])) * (refCinv) * - ((sc[14] * sc[14])); - const amrex::Real qdot = qf - qr; - wdot[14] += 2.000000 * qdot; - wdot[36] -= qdot; - } - - { - // reaction 217: H + N-C3H7 (+M) <=> C3H8 (+M) - const amrex::Real k_f = 36100000; - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 4.42e+49 * exp(-13.55 * logT - 5715.30844271039 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.685 * exp(-T * 0.002710027100271) + - 0.315 * exp(-T * 0.00030441400304414) + exp(-6667 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[35]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[35] - g_RT[37])) * (refC) * (sc[37]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[35] -= qdot; - wdot[37] += qdot; - } - - { - // reaction 220: C3H6 + H (+M) <=> N-C3H7 (+M) - const amrex::Real k_f = - 306000000 * exp((-0.37) * logT - (2028.9846930246) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 6.26e+26 * exp(-6.66 * logT - 3522.75820463262 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 0.000763358778625954) + exp(-48097 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[38]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[35] + g_RT[38])) * (refC) * (sc[35]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[35] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 280: C3H2 + H (+M) <=> C3H3 (+M) - const amrex::Real k_f = - 10200000 * exp((0.27) * logT - (140.719508425632) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 2.8e+18 * exp(-3.86 * logT - 1670.57365497185 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.218 * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[48]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[39] + g_RT[48])) * (refC) * (sc[39]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[39] += qdot; - wdot[48] -= qdot; - } - - { - // reaction 391: C4H2 + H (+M) <=> I-C4H3 (+M) - const amrex::Real k_f = - 43100 * exp((1.16) * logT - (881.590308989946) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 2.3e+33 * exp(-8.1 * logT - 1261.64972800562 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.9252 * exp(-T * 1) + 0.0748 * exp(-T * -0.00023719165085389) + 0.0); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[50]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[50] - g_RT[51])) * (refC) * (sc[51]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[50] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 430: C3H3 + CH3 (+M) <=> C4H6 (+M) - const amrex::Real k_f = 1500000; - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 2.6e+45 * exp(-11.94 * logT - 4917.90628190958 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.825 * exp(-T * 0.000745934656124124) + - 0.175 * exp(-T * 1.66666666666667e-05) + exp(-9769.8 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[14] * sc[39]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[14] + g_RT[39] - g_RT[57])) * (refC) * (sc[57]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[39] -= qdot; - wdot[57] += qdot; - } - - { - // reaction 823: A1CH2O + H (+M) <=> A1CH2OH (+M) - const amrex::Real k_f = - 2430000 * exp((0.52) * logT - (25.2564444567389) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 4.66e+29 * exp(-7.44 * logT - 7085.20510769727 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.3 * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + - exp(-10000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[135]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[135] - g_RT[136])) * (refC) * (sc[136]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[135] -= qdot; - wdot[136] += qdot; - } - - { - // reaction 989: A1- (+M) <=> H + O-C6H4 (+M) - const amrex::Real k_f = - 4300000000000 * exp((0.62) * logT - (38899.4685098701) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; - const amrex::Real redP = - Corr / k_f * 1e+78 * exp(-18.87 * logT - 45340.0128113383 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.098 * exp(-T * 0.0014367816091954) + - 0.902 * exp(-T * 0.00279329608938547) + exp(-3856 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[90]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[0] + g_RT[90] - g_RT[130])) * (refCinv) * - (sc[0] * sc[130]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[90] -= qdot; - wdot[130] += qdot; - } - - { - // reaction 4: 2 H + M <=> H2 + M - const amrex::Real k_f = 1780000 * exp((-1) * logT); - const amrex::Real Corr = mixture + (-1) * sc[4] + (-1) * sc[5] + - (-1) * sc[6] + (-0.37) * sc[21] + sc[25] + - (2) * sc[36]; - const amrex::Real qf = Corr * k_f * ((sc[0] * sc[0])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC) * (sc[4]); - const amrex::Real qdot = qf - qr; - wdot[0] -= 2.000000 * qdot; - wdot[4] += qdot; - } - - { - // reaction 5: 2 H + H2 <=> H2 + H2 - const amrex::Real k_f = 90000 * exp((-0.6) * logT); - const amrex::Real qf = k_f * ((sc[0] * sc[0]) * sc[4]); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC) * ((sc[4] * sc[4])); - const amrex::Real qdot = qf - qr; - wdot[0] -= 2.000000 * qdot; - wdot[4] += qdot; - } - - { - // reaction 6: 2 H + H2O <=> H2 + H2O - const amrex::Real k_f = 56200000 * exp((-1.25) * logT); - const amrex::Real qf = k_f * ((sc[0] * sc[0]) * sc[5]); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC) * (sc[4] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] -= 2.000000 * qdot; - wdot[4] += qdot; - } - - { - // reaction 7: 2 H + CO2 <=> H2 + CO2 - const amrex::Real k_f = 550000000 * exp((-2) * logT); - const amrex::Real qf = k_f * ((sc[0] * sc[0]) * sc[6]); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC) * (sc[4] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[0] -= 2.000000 * qdot; - wdot[4] += qdot; - } - - { - // reaction 8: H + OH + M <=> H2O + M - const amrex::Real k_f = 44000000000 * exp((-2) * logT); - const amrex::Real Corr = mixture + sc[4] + (5.3) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.62) * sc[21] + sc[25] + - (2) * sc[36]; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[3]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[3] - g_RT[5])) * (refC) * (sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[3] -= qdot; - wdot[5] += qdot; - } - - { - // reaction 9: H + O + M <=> OH + M - const amrex::Real k_f = 9430000 * exp((-1) * logT); - const amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + - (2) * sc[36]; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[2]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[3])) * (refC) * (sc[3]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] -= qdot; - wdot[3] += qdot; - } - - { - // reaction 10: 2 O + M <=> O2 + M - const amrex::Real k_f = 120000 * exp((-1) * logT); - const amrex::Real Corr = mixture + (1.4) * sc[4] + (14.4) * sc[5] + - (2.6) * sc[6] + (0.75) * sc[9] + (-0.17) * sc[21] + - sc[25] + (2) * sc[36]; - const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[2])) * (refC) * (sc[1]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= 2.000000 * qdot; - } - - { - // reaction 35: HCO + M <=> CO + H + M - const amrex::Real k_f = - 187000000000 * exp((-1) * logT - (8554.92486267982) * invT); - const amrex::Real Corr = mixture + sc[4] + (-1) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + sc[25] + (2) * sc[36]; - const amrex::Real qf = Corr * k_f * (sc[10]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] - g_RT[9] + g_RT[10])) * - (refCinv) * (sc[0] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 36: HCO + H2O <=> CO + H + H2O - const amrex::Real k_f = - 2240000000000 * exp((-1) * logT - (8554.92486267982) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[10]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[9] + g_RT[10])) * - (refCinv) * (sc[0] * sc[5] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 190: CH3CHO + CH3 => CH4 + CO + CH3 - const amrex::Real k_f = - 2.72 * exp((1.77) * logT - (2979.12820839713) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[25] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 227: C2H2 + M <=> H2C2 + M - const amrex::Real k_f = - 2450000000 * exp((-0.64) * logT - (25009.2895913289) * invT); - const amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + (2.6) * sc[6] + - (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + - (2) * sc[36]; - const amrex::Real qf = Corr * k_f * (sc[19]); - const amrex::Real qr = Corr * k_f * exp(-(g_RT[19] - g_RT[33])) * (sc[33]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[33] += qdot; - } - - { - // reaction 947: A1CHOCHO + H => A1CHO + CO + H - const amrex::Real k_f = - 8180 * exp((1.16) * logT - (1209.93415126087) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[150]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[137] += qdot; - wdot[150] -= qdot; - } - - { - // reaction 948: A1CHOCHO + O => A1CHO + CO + O - const amrex::Real k_f = 11700000 * exp(-(910.454816940505) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[150]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[137] += qdot; - wdot[150] -= qdot; - } - - { - // reaction 949: A1CHOCHO + OH => A1CHO + CO + OH - const amrex::Real k_f = - 578 * exp((1.35) * logT - (-791.38872164445) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[150]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[137] += qdot; - wdot[150] -= qdot; - } - - { - // reaction 950: A1CHOCHO + O2 => A1CHO + CO + O2 - const amrex::Real k_f = - 0.24 * exp((2.5) * logT - (18898.2867877963) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[150]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[137] += qdot; - wdot[150] -= qdot; - } - - { - // reaction 951: A1CHOCHO + HO2 => A1CHO + CO + HO2 - const amrex::Real k_f = - 0.0818 * exp((2.5) * logT - (5134.39512370543) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[150]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[137] += qdot; - wdot[150] -= qdot; - } - - { - // reaction 952: A1CHOCHO + CH3 => A1CHO + CO + CH3 - const amrex::Real k_f = - 6.98e-14 * exp((6.21) * logT - (820.253229595009) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[150]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[137] += qdot; - wdot[150] -= qdot; - } - - { - // reaction 0: H + O2 <=> O + OH - const amrex::Real k_f = - 26400000000 * exp((-0.67) * logT - (8575.37055581147) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[1]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[1] - g_RT[2] - g_RT[3])) * (sc[2] * sc[3]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[3] += qdot; - } - - { - // reaction 1: H2 + O <=> H + OH - const amrex::Real k_f = - 0.0459 * exp((2.7) * logT - (3149.91491260459) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[4]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[3] + g_RT[4])) * (sc[0] * sc[3]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[4] -= qdot; - } - - { - // reaction 2: H2 + OH <=> H + H2O - const amrex::Real k_f = - 173 * exp((1.51) * logT - (1725.89729521042) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[4]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[4] - g_RT[5])) * (sc[0] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - } - - { - // reaction 3: 2 OH <=> H2O + O - const amrex::Real k_f = - 0.0397 * exp((2.4) * logT - (-1061.9985158476) * invT); - const amrex::Real qf = k_f * ((sc[3] * sc[3])); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[3] - g_RT[5])) * (sc[2] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= 2.000000 * qdot; - wdot[5] += qdot; - } - - { - // reaction 12: H2 + O2 <=> H + HO2 - const amrex::Real k_f = - 0.592 * exp((2.43) * logT - (26922.8112203846) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[4]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[4] - g_RT[7])) * (sc[0] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[4] -= qdot; - wdot[7] += qdot; - } - - { - // reaction 14: H + HO2 <=> H2O + O - const amrex::Real k_f = 3970000 * exp(-(337.965344921108) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[7]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[5] + g_RT[7])) * (sc[2] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[5] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 15: H + HO2 <=> 2 OH - const amrex::Real k_f = 74900000 * exp(-(319.925027452009) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[7]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - 2.000000 * g_RT[3] + g_RT[7])) * ((sc[3] * sc[3])); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[3] += 2.000000 * qdot; - wdot[7] -= qdot; - } - - { - // reaction 16: HO2 + O <=> O2 + OH - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[2] * sc[7]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[3] + g_RT[7])) * (sc[1] * sc[3]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 17: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = 23800000 * exp(-(-251.366788902774) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[7]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[5] + g_RT[7])) * (sc[1] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 18: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = 10000000000 * exp(-(8720.90081556219) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[7]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[5] + g_RT[7])) * (sc[1] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 19: 2 HO2 <=> H2O2 + O2 - const amrex::Real k_f = 130000 * exp(-(-820.253229595009) * invT); - const amrex::Real qf = k_f * ((sc[7] * sc[7])); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[7] - g_RT[8])) * (sc[1] * sc[8]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= 2.000000 * qdot; - wdot[8] += qdot; - } - - { - // reaction 20: 2 HO2 <=> H2O2 + O2 - const amrex::Real k_f = 366000000 * exp(-(6038.84153365622) * invT); - const amrex::Real qf = k_f * ((sc[7] * sc[7])); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[7] - g_RT[8])) * (sc[1] * sc[8]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= 2.000000 * qdot; - wdot[8] += qdot; - } - - { - // reaction 21: H + H2O2 <=> H2 + HO2 - const amrex::Real k_f = 6.05 * exp((2) * logT - (2617.10910685055) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[8]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[7] + g_RT[8])) * (sc[4] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[7] += qdot; - wdot[8] -= qdot; - } - - { - // reaction 22: H + H2O2 <=> H2O + OH - const amrex::Real k_f = 24100000 * exp(-(1997.7148094115) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[8]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[5] + g_RT[8])) * (sc[3] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[3] += qdot; - wdot[5] += qdot; - wdot[8] -= qdot; - } - - { - // reaction 23: H2O2 + O <=> HO2 + OH - const amrex::Real k_f = 9.63 * exp((2) * logT - (1997.7148094115) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[8]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[7] + g_RT[8])) * (sc[3] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[7] += qdot; - wdot[8] -= qdot; - } - - { - // reaction 24: H2O2 + OH <=> H2O + HO2 - const amrex::Real k_f = 2000000 * exp(-(215.286153964575) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[8]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[7] + g_RT[8])) * (sc[5] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[7] += qdot; - wdot[8] -= qdot; - } - - { - // reaction 25: H2O2 + OH <=> H2O + HO2 - const amrex::Real k_f = - 2.67e+35 * exp((-7) * logT - (18921.1378565905) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[8]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[7] + g_RT[8])) * (sc[5] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[7] += qdot; - wdot[8] -= qdot; - } - - { - // reaction 27: CO + OH <=> CO2 + H - const amrex::Real k_f = - 800000 * exp((0.14) * logT - (3699.55834799645) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[6] + g_RT[9])) * (sc[0] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[9] -= qdot; - } - - { - // reaction 28: CO + OH <=> CO2 + H - const amrex::Real k_f = - 87800 * exp((0.03) * logT - (-8.41881481891296) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[6] + g_RT[9])) * (sc[0] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[9] -= qdot; - } - - { - // reaction 29: CO + O2 <=> CO2 + O - const amrex::Real k_f = 1120000 * exp(-(24003.8174035511) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[9]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[6] + g_RT[9])) * (sc[2] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[6] += qdot; - wdot[9] -= qdot; - } - - { - // reaction 30: CO + HO2 <=> CO2 + OH - const amrex::Real k_f = 30100000 * exp(-(11573.741769509) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] - g_RT[6] + g_RT[7] + g_RT[9])) * (sc[3] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[9] -= qdot; - } - - { - // reaction 31: H + HCO <=> CO + H2 - const amrex::Real k_f = 120000000; - const amrex::Real qf = k_f * (sc[0] * sc[10]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] + g_RT[10])) * (sc[4] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 32: HCO + O <=> CO + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[10]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] + g_RT[10])) * (sc[3] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 33: HCO + O <=> CO2 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[6] + g_RT[10])) * (sc[0] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 34: HCO + OH <=> CO + H2O - const amrex::Real k_f = 30200000; - const amrex::Real qf = k_f * (sc[3] * sc[10]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] + g_RT[10])) * (sc[5] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 37: HCO + O2 <=> CO + HO2 - const amrex::Real k_f = - 12000 * exp((0.81) * logT - (-365.627165040393) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[10]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] + g_RT[10])) * (sc[7] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 38: C + OH <=> CO + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[3] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[9] + g_RT[11])) * (sc[0] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[11] -= qdot; - } - - { - // reaction 39: C + O2 <=> CO + O - const amrex::Real k_f = 58000000 * exp(-(289.852799503519) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[11]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[9] + g_RT[11])) * (sc[2] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[9] += qdot; - wdot[11] -= qdot; - } - - { - // reaction 40: CH + H <=> C + H2 - const amrex::Real k_f = 165000000; - const amrex::Real qf = k_f * (sc[0] * sc[12]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[11] + g_RT[12])) * (sc[4] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 41: CH + O <=> CO + H - const amrex::Real k_f = 57000000; - const amrex::Real qf = k_f * (sc[2] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[9] + g_RT[12])) * (sc[0] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 42: CH + OH <=> H + HCO - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[10] + g_RT[12])) * (sc[0] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 43: CH + H2 <=> H + T-CH2 - const amrex::Real k_f = 108000000 * exp(-(1564.73209365314) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[12] - g_RT[13])) * (sc[0] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[12] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 45: CH + H2O <=> CH2O + H - const amrex::Real k_f = 5710000 * exp(-(-380.059419015673) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[12] - g_RT[15])) * (sc[0] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[5] -= qdot; - wdot[12] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 46: CH + O2 <=> HCO + O - const amrex::Real k_f = 67100000; - const amrex::Real qf = k_f * (sc[1] * sc[12]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[10] + g_RT[12])) * (sc[2] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[10] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 48: CH + CO2 <=> CO + HCO - const amrex::Real k_f = 190000000 * exp(-(7946.34972355557) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[12]); - const amrex::Real qr = - k_f * exp(-(g_RT[6] - g_RT[9] - g_RT[10] + g_RT[12])) * (sc[9] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[9] += qdot; - wdot[10] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 52: O + T-CH2 <=> H + HCO - const amrex::Real k_f = 80000000; - const amrex::Real qf = k_f * (sc[2] * sc[13]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[10] + g_RT[13])) * (sc[0] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 53: OH + T-CH2 <=> CH2O + H - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[3] * sc[13]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[13] - g_RT[15])) * (sc[0] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[13] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 54: OH + T-CH2 <=> CH + H2O - const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.40845341457) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[13]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[12] + g_RT[13])) * (sc[5] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 55: H2 + T-CH2 <=> CH3 + H - const amrex::Real k_f = 0.5 * exp((2) * logT - (3638.21623643486) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[13]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[13] - g_RT[14])) * (sc[0] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[13] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 56: O2 + T-CH2 => CO2 + 2 H - const amrex::Real k_f = 5800000 * exp(-(755.308086706252) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[13]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[1] -= qdot; - wdot[6] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 57: O2 + T-CH2 <=> CH2O + O - const amrex::Real k_f = 2400000 * exp(-(755.308086706252) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[13]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[13] - g_RT[15])) * (sc[2] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[13] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 58: O2 + T-CH2 => CO + H + OH - const amrex::Real k_f = 5000000 * exp(-(755.308086706252) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[13]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 59: HO2 + T-CH2 <=> CH2O + OH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[7] * sc[13]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[13] - g_RT[15])) * (sc[3] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[13] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 60: C + T-CH2 <=> C2H + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[11] * sc[13]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[11] + g_RT[13] - g_RT[17])) * - (sc[0] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[11] -= qdot; - wdot[13] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 62: CH + T-CH2 <=> C2H2 + H - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[12] * sc[13]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[12] + g_RT[13] - g_RT[19])) * - (sc[0] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[12] -= qdot; - wdot[13] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 63: 2 T-CH2 <=> C2H2 + H2 - const amrex::Real k_f = 1600000000 * exp(-(6009.97702570566) * invT); - const amrex::Real qf = k_f * ((sc[13] * sc[13])); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + 2.000000 * g_RT[13] - g_RT[19])) * - (sc[4] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[13] -= 2.000000 * qdot; - wdot[19] += qdot; - } - - { - // reaction 64: 2 T-CH2 => C2H2 + 2 H - const amrex::Real k_f = 200000000 * exp(-(5530.08948452765) * invT); - const amrex::Real qf = k_f * ((sc[13] * sc[13])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[13] -= 2.000000 * qdot; - wdot[19] += qdot; - } - - { - // reaction 65: N2 + S-CH2 <=> N2 + T-CH2 - const amrex::Real k_f = 15000000 * exp(-(301.879677816251) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[157]); - const amrex::Real qr = - k_f * exp(-(-g_RT[13] + g_RT[20] + g_RT[157] - g_RT[157])) * - (sc[13] * sc[157]); - const amrex::Real qdot = qf - qr; - wdot[13] += qdot; - wdot[20] -= qdot; - wdot[157] -= qdot; - wdot[157] += qdot; - } - - { - // reaction 66: AR + S-CH2 <=> AR + T-CH2 - const amrex::Real k_f = 9000000 * exp(-(301.879677816251) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[21]); - const amrex::Real qr = k_f * - exp(-(-g_RT[13] + g_RT[20] + g_RT[21] - g_RT[21])) * - (sc[13] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[13] += qdot; - wdot[20] -= qdot; - wdot[21] -= qdot; - wdot[21] += qdot; - } - - { - // reaction 67: H + S-CH2 <=> CH + H2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[0] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[12] + g_RT[20])) * (sc[4] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[12] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 68: O + S-CH2 <=> CO + H2 - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[2] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[9] + g_RT[20])) * (sc[4] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 69: O + S-CH2 <=> H + HCO - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[2] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[10] + g_RT[20])) * (sc[0] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 70: OH + S-CH2 <=> CH2O + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[15] + g_RT[20])) * (sc[0] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[15] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 71: H2 + S-CH2 <=> CH3 + H - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[4] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[14] + g_RT[20])) * (sc[0] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[14] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 72: O2 + S-CH2 <=> CO + H + OH - const amrex::Real k_f = 28000000; - const amrex::Real qf = k_f * (sc[1] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] - g_RT[9] + g_RT[20])) * - (refCinv) * (sc[0] * sc[3] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 73: O2 + S-CH2 <=> CO + H2O - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[1] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[9] + g_RT[20])) * (sc[5] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 75: H2O + S-CH2 <=> H2O + T-CH2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[5] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[13] + g_RT[20])) * (sc[5] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[5] += qdot; - wdot[13] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 76: H2O + S-CH2 => CH2O + H2 - const amrex::Real k_f = - 68200 * exp((0.25) * logT - (-470.261006361169) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[20]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[15] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 77: CO + S-CH2 <=> CO + T-CH2 - const amrex::Real k_f = 9000000; - const amrex::Real qf = k_f * (sc[9] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[9] - g_RT[9] - g_RT[13] + g_RT[20])) * (sc[9] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[9] += qdot; - wdot[13] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 78: CO2 + S-CH2 <=> CO2 + T-CH2 - const amrex::Real k_f = 7000000; - const amrex::Real qf = k_f * (sc[6] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[6] - g_RT[6] - g_RT[13] + g_RT[20])) * (sc[6] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[6] += qdot; - wdot[13] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 79: CO2 + S-CH2 <=> CH2O + CO - const amrex::Real k_f = 14000000; - const amrex::Real qf = k_f * (sc[6] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[6] - g_RT[9] - g_RT[15] + g_RT[20])) * (sc[9] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[9] += qdot; - wdot[15] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 82: CH2O + H <=> H2 + HCO - const amrex::Real k_f = - 57.4 * exp((1.9) * logT - (1379.51816763706) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[15]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[10] + g_RT[15])) * (sc[4] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; - } - - { - // reaction 83: CH2O + O <=> HCO + OH - const amrex::Real k_f = 39000000 * exp(-(1781.22093544899) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[15]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[10] + g_RT[15])) * (sc[3] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; - } - - { - // reaction 84: CH2O + OH <=> H2O + HCO - const amrex::Real k_f = - 3430 * exp((1.18) * logT - (-224.907656614761) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[15]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[10] + g_RT[15])) * (sc[5] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; - } - - { - // reaction 85: CH2O + O2 <=> HCO + HO2 - const amrex::Real k_f = 100000000 * exp(-(20128.6666321888) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[15]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[10] + g_RT[15])) * (sc[7] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; - } - - { - // reaction 86: CH2O + HO2 <=> H2O2 + HCO - const amrex::Real k_f = 5.6 * exp((2) * logT - (6038.84153365622) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[15]); - const amrex::Real qr = - k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[10] + g_RT[15])) * (sc[8] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; - } - - { - // reaction 87: CH + CH2O <=> CH2CO + H - const amrex::Real k_f = 94600000 * exp(-(-259.785603721687) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[15]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[12] + g_RT[15] - g_RT[18])) * - (sc[0] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[12] -= qdot; - wdot[15] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 89: CH3 + O <=> CH2O + H - const amrex::Real k_f = 50600000; - const amrex::Real qf = k_f * (sc[2] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[14] - g_RT[15])) * (sc[0] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 90: CH3 + O => CO + H + H2 - const amrex::Real k_f = 33700000; - const amrex::Real qf = k_f * (sc[2] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 92: CH3 + OH <=> H2O + T-CH2 - const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.76141949435) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[14]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[13] + g_RT[14])) * (sc[5] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 93: CH3 + OH => CH2O + H2 - const amrex::Real k_f = 8000 * exp(-(-882.79299682122) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 94: CH3 + OH <=> H2O + S-CH2 - const amrex::Real k_f = - 644000000000 * exp((-1.34) * logT - (713.208980445029) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[14]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[14] - g_RT[20])) * (sc[5] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[14] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 95: CH3 + O2 <=> CH3O + O - const amrex::Real k_f = 13800000 * exp(-(15358.6909535258) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[14]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[14] - g_RT[24])) * (sc[2] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[14] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 96: CH3 + O2 <=> CH2O + OH - const amrex::Real k_f = 587000 * exp(-(6964.93129240328) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[14]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[14] - g_RT[15])) * (sc[3] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 98: CH3 + CH3O2 <=> 2 CH3O - const amrex::Real k_f = 10000000 * exp(-(-603.764387799161) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[26]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - 2.000000 * g_RT[24] + g_RT[26])) * - ((sc[24] * sc[24])); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[24] += 2.000000 * qdot; - wdot[26] -= qdot; - } - - { - // reaction 99: 2 CH3O2 => 2 CH3O + O2 - const amrex::Real k_f = - 14000000000 * exp((-1.61) * logT - (935.711261397244) * invT); - const amrex::Real qf = k_f * ((sc[26] * sc[26])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[24] += 2.000000 * qdot; - wdot[26] -= 2.000000 * qdot; - } - - { - // reaction 100: CH3O2 + HO2 => CH3O + O2 + OH - const amrex::Real k_f = 247000 * exp(-(-790.186033813177) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[26]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[24] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 101: CH2O + CH3O2 => CH3O + HCO + OH - const amrex::Real k_f = 1990000 * exp(-(5872.86558077385) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[26]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; - wdot[24] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 102: CH3 + HO2 <=> CH3O + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[7] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[14] - g_RT[24])) * (sc[3] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[14] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 103: CH3 + HO2 <=> CH4 + O2 - const amrex::Real k_f = 3610000; - const amrex::Real qf = k_f * (sc[7] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[14] - g_RT[25])) * (sc[1] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= qdot; - wdot[14] -= qdot; - wdot[25] += qdot; - } - - { - // reaction 104: CH3 + H2O2 <=> CH4 + HO2 - const amrex::Real k_f = - 0.0245 * exp((2.47) * logT - (2606.28491636909) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[7] + g_RT[8] + g_RT[14] - g_RT[25])) * (sc[7] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[7] += qdot; - wdot[8] -= qdot; - wdot[14] -= qdot; - wdot[25] += qdot; - } - - { - // reaction 105: C + CH3 <=> C2H2 + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[11] * sc[14]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[11] + g_RT[14] - g_RT[19])) * - (sc[0] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[11] -= qdot; - wdot[14] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 106: CH + CH3 <=> C2H3 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[12] * sc[14]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[12] + g_RT[14] - g_RT[27])) * - (sc[0] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[12] -= qdot; - wdot[14] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 107: CH3 + HCO <=> CH4 + CO - const amrex::Real k_f = 26500000; - const amrex::Real qf = k_f * (sc[10] * sc[14]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] + g_RT[14] - g_RT[25])) * - (sc[9] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[14] -= qdot; - wdot[25] += qdot; - } - - { - // reaction 108: CH2O + CH3 <=> CH4 + HCO - const amrex::Real k_f = - 0.00332 * exp((2.81) * logT - (2949.0610126153) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[15]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[14] + g_RT[15] - g_RT[25])) * - (sc[10] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[14] -= qdot; - wdot[15] -= qdot; - wdot[25] += qdot; - } - - { - // reaction 109: CH3 + T-CH2 <=> C2H4 + H - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[13] * sc[14]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[13] + g_RT[14] - g_RT[28])) * - (sc[0] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[13] -= qdot; - wdot[14] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 110: CH3 + S-CH2 <=> C2H4 + H - const amrex::Real k_f = 12000000 * exp(-(-287.447423840972) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[20]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[14] + g_RT[20] - g_RT[28])) * - (sc[0] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[14] -= qdot; - wdot[20] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 111: 2 CH3 <=> C2H5 + H - const amrex::Real k_f = - 6840000 * exp((0.1) * logT - (5334.04633586345) * invT); - const amrex::Real qf = k_f * ((sc[14] * sc[14])); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + 2.000000 * g_RT[14] - g_RT[29])) * - (sc[0] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[14] -= 2.000000 * qdot; - wdot[29] += qdot; - } - - { - // reaction 113: CH3O + H <=> CH2OH + H - const amrex::Real k_f = - 41.5 * exp((1.63) * logT - (968.188865008281) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[23] + g_RT[24])) * (sc[0] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[0] += qdot; - wdot[23] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 114: CH3O + H <=> CH2O + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[0] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[15] + g_RT[24])) * (sc[4] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[15] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 115: CH3O + H <=> CH3 + OH - const amrex::Real k_f = - 1500000 * exp((0.5) * logT - (-55.3236402385709) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[14] + g_RT[24])) * (sc[3] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[3] += qdot; - wdot[14] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 116: CH3O + H <=> H2O + S-CH2 - const amrex::Real k_f = - 262000000 * exp((-0.23) * logT - (538.819244910404) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[20] + g_RT[24])) * (sc[5] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[5] += qdot; - wdot[20] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 117: CH3O + O <=> CH2O + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[2] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[15] + g_RT[24])) * (sc[3] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[15] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 118: CH3O + OH <=> CH2O + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[3] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[15] + g_RT[24])) * (sc[5] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[15] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 119: CH3O + O2 <=> CH2O + HO2 - const amrex::Real k_f = - 4.28e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[15] + g_RT[24])) * (sc[7] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[15] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 121: CH2OH + H <=> CH2O + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[0] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[15] + g_RT[23])) * (sc[4] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[15] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 122: CH2OH + H <=> CH3 + OH - const amrex::Real k_f = - 165000 * exp((0.65) * logT - (-143.124884088178) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[14] + g_RT[23])) * (sc[3] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[3] += qdot; - wdot[14] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 123: CH2OH + H <=> H2O + S-CH2 - const amrex::Real k_f = - 32800000 * exp((-0.09) * logT - (306.690429141344) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[20] + g_RT[23])) * (sc[5] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[5] += qdot; - wdot[20] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 124: CH2OH + O <=> CH2O + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[2] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[15] + g_RT[23])) * (sc[3] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[15] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 125: CH2OH + OH <=> CH2O + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[3] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[15] + g_RT[23])) * (sc[5] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[15] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 126: CH2OH + O2 <=> CH2O + HO2 - const amrex::Real k_f = 18000000 * exp(-(453.423376723343) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[15] + g_RT[23])) * (sc[7] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[15] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 127: CH4 + H <=> CH3 + H2 - const amrex::Real k_f = - 660 * exp((1.62) * logT - (5455.52283898871) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[25]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] + g_RT[25])) * (sc[4] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[14] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 128: CH4 + O <=> CH3 + OH - const amrex::Real k_f = - 1020 * exp((1.5) * logT - (4327.37649242108) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[25]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[14] + g_RT[25])) * (sc[3] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[14] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 129: CH4 + OH <=> CH3 + H2O - const amrex::Real k_f = 100 * exp((1.6) * logT - (1569.54284497824) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[25]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[14] + g_RT[25])) * (sc[5] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[14] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 130: CH + CH4 <=> C2H4 + H - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[12] * sc[25]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[12] + g_RT[25] - g_RT[28])) * - (sc[0] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[12] -= qdot; - wdot[25] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 131: CH4 + T-CH2 <=> 2 CH3 - const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.40053953871) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[25]); - const amrex::Real qr = k_f * - exp(-(g_RT[13] - 2.000000 * g_RT[14] + g_RT[25])) * - ((sc[14] * sc[14])); - const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[14] += 2.000000 * qdot; - wdot[25] -= qdot; - } - - { - // reaction 132: CH4 + S-CH2 <=> 2 CH3 - const amrex::Real k_f = 16000000 * exp(-(-287.447423840972) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[25]); - const amrex::Real qr = k_f * - exp(-(-2.000000 * g_RT[14] + g_RT[20] + g_RT[25])) * - ((sc[14] * sc[14])); - const amrex::Real qdot = qf - qr; - wdot[14] += 2.000000 * qdot; - wdot[20] -= qdot; - wdot[25] -= qdot; - } - - { - // reaction 133: CH3OH + H <=> CH2OH + H2 - const amrex::Real k_f = 17 * exp((2.1) * logT - (2451.13818613484) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[22] - g_RT[23])) * (sc[4] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[22] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 134: CH3OH + H <=> CH3O + H2 - const amrex::Real k_f = 4.2 * exp((2.1) * logT - (2451.13818613484) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[22] - g_RT[24])) * (sc[4] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[22] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 135: CH3OH + O <=> CH2OH + OH - const amrex::Real k_f = - 0.388 * exp((2.5) * logT - (1559.92134232805) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[22] - g_RT[23])) * (sc[3] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[22] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 136: CH3OH + O <=> CH3O + OH - const amrex::Real k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[22] - g_RT[24])) * (sc[3] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[22] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 137: CH3OH + OH <=> CH2OH + H2O - const amrex::Real k_f = 1.44 * exp((2) * logT - (-423.356180941511) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[22] - g_RT[23])) * (sc[5] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[22] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 138: CH3OH + OH <=> CH3O + H2O - const amrex::Real k_f = 6.3 * exp((2) * logT - (755.308086706252) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[22] - g_RT[24])) * (sc[5] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[22] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 139: CH3 + CH3OH <=> CH2OH + CH4 - const amrex::Real k_f = 30 * exp((1.5) * logT - (5002.09946226537) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[22]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] + g_RT[22] - g_RT[23] - g_RT[25])) * - (sc[23] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[22] -= qdot; - wdot[23] += qdot; - wdot[25] += qdot; - } - - { - // reaction 140: CH3 + CH3OH <=> CH3O + CH4 - const amrex::Real k_f = 10 * exp((1.5) * logT - (5002.09946226537) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[22]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] + g_RT[22] - g_RT[24] - g_RT[25])) * - (sc[24] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[22] -= qdot; - wdot[24] += qdot; - wdot[25] += qdot; - } - - { - // reaction 142: C2H + O <=> CH + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[2] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[12] + g_RT[17])) * (sc[9] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[12] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 143: C2H + OH <=> H + HCCO - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[3] * sc[17]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[16] + g_RT[17])) * (sc[0] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 144: C2H + O2 <=> CO + HCO - const amrex::Real k_f = 10000000 * exp(-(-380.059419015673) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[10] + g_RT[17])) * (sc[9] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += qdot; - wdot[10] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 145: C2H + H2 <=> C2H2 + H - const amrex::Real k_f = - 3.31 * exp((2.26) * logT - (453.423376723343) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[17]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[17] - g_RT[19])) * (sc[0] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[17] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 146: H + HCCO <=> CO + S-CH2 - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[0] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[9] + g_RT[16] - g_RT[20])) * (sc[9] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[9] += qdot; - wdot[16] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 147: HCCO + O <=> 2 CO + H - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[2] * sc[16]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] - 2.000000 * g_RT[9] + g_RT[16])) * - (refCinv) * (sc[0] * (sc[9] * sc[9])); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[9] += 2.000000 * qdot; - wdot[16] -= qdot; - } - - { - // reaction 148: HCCO + O2 <=> 2 CO + OH - const amrex::Real k_f = 42000 * exp(-(429.369620097877) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[3] - 2.000000 * g_RT[9] + g_RT[16])) * - (refCinv) * (sc[3] * (sc[9] * sc[9])); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[9] += 2.000000 * qdot; - wdot[16] -= qdot; - } - - { - // reaction 149: CH + HCCO <=> C2H2 + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[12] * sc[16]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[12] + g_RT[16] - g_RT[19])) * - (sc[9] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[12] -= qdot; - wdot[16] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 150: HCCO + T-CH2 <=> C2H3 + CO - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[13] * sc[16]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[13] + g_RT[16] - g_RT[27])) * - (sc[9] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[13] -= qdot; - wdot[16] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 151: 2 HCCO <=> C2H2 + 2 CO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * ((sc[16] * sc[16])); - const amrex::Real qr = - k_f * exp(-(-2.000000 * g_RT[9] + 2.000000 * g_RT[16] - g_RT[19])) * - (refCinv) * ((sc[9] * sc[9]) * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[9] += 2.000000 * qdot; - wdot[16] -= 2.000000 * qdot; - wdot[19] += qdot; - } - - { - // reaction 153: C2H2 + O <=> H + HCCO - const amrex::Real k_f = 8.1 * exp((2) * logT - (956.161986695548) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[19]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[16] + g_RT[19])) * (sc[0] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[16] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 154: C2H2 + O <=> CO + T-CH2 - const amrex::Real k_f = 12.5 * exp((2) * logT - (956.161986695548) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[13] + g_RT[19])) * (sc[9] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[13] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 155: C2H + OH <=> C2H2 + O - const amrex::Real k_f = 18100000; - const amrex::Real qf = k_f * (sc[3] * sc[17]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[17] - g_RT[19])) * (sc[2] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[17] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 156: C2H2 + OH <=> C2H + H2O - const amrex::Real k_f = - 2.63 * exp((2.14) * logT - (8584.99205846165) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[17] + g_RT[19])) * (sc[5] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[17] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 157: C2H2 + OH <=> H + HCCOH - const amrex::Real k_f = 2.41 * exp((2) * logT - (6397.25257170898) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[19]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[19] - g_RT[30])) * (sc[0] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[19] -= qdot; - wdot[30] += qdot; - } - - { - // reaction 158: C2H2 + OH <=> CH2CO + H - const amrex::Real k_f = - 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[19]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[18] + g_RT[19])) * (sc[0] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[18] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 159: C2H2 + OH <=> CH3 + CO - const amrex::Real k_f = - 1280 * exp((0.73) * logT - (1297.73036294382) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[14] + g_RT[19])) * (sc[9] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 160: CH2CO + H <=> H2 + HCCO - const amrex::Real k_f = 50000000 * exp(-(4025.49178243817) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[16] + g_RT[18])) * (sc[4] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[16] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 161: CH2CO + H <=> CH3 + CO - const amrex::Real k_f = - 1500 * exp((1.38) * logT - (309.095804803891) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[14] + g_RT[18])) * (sc[9] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 162: CH2CO + O <=> HCCO + OH - const amrex::Real k_f = 10000000 * exp(-(4025.49178243817) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[16] + g_RT[18])) * (sc[3] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[16] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 163: CH2CO + O <=> CO2 + T-CH2 - const amrex::Real k_f = 1750000 * exp(-(679.533721169377) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[13] + g_RT[18])) * (sc[6] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[13] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 164: CH2CO + OH <=> H2O + HCCO - const amrex::Real k_f = 7500000 * exp(-(1006.67487560903) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[16] + g_RT[18])) * (sc[5] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[16] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 165: H + HCCOH <=> CH2CO + H - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[0] * sc[30]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[18] + g_RT[30])) * (sc[0] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[0] += qdot; - wdot[18] += qdot; - wdot[30] -= qdot; - } - - { - // reaction 167: C2H3 + H <=> C2H2 + H2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[0] * sc[27]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[19] + g_RT[27])) * (sc[4] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[19] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 168: C2H3 + O <=> CH2CHO - const amrex::Real k_f = - 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[27]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[27] - g_RT[31])) * (refC) * (sc[31]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[27] -= qdot; - wdot[31] += qdot; - } - - { - // reaction 169: C2H3 + OH <=> C2H2 + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[3] * sc[27]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[19] + g_RT[27])) * (sc[5] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[19] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 170: C2H3 + O2 <=> C2H2 + HO2 - const amrex::Real k_f = - 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[27]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[19] + g_RT[27])) * (sc[7] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[19] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 171: C2H3 + O2 <=> CH2CHO + O - const amrex::Real k_f = - 303000 * exp((0.29) * logT - (6.0134391563664) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[27]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[27] - g_RT[31])) * (sc[2] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[27] -= qdot; - wdot[31] += qdot; - } - - { - // reaction 172: C2H3 + O2 <=> CH2O + HCO - const amrex::Real k_f = - 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[27]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[10] - g_RT[15] + g_RT[27])) * - (sc[10] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[10] += qdot; - wdot[15] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 173: CH2CHO <=> CH2CO + H - const amrex::Real k_f = - 1.32e+34 * exp((-6.57) * logT - (24887.8181203703) * invT); - const amrex::Real qf = k_f * (sc[31]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[18] + g_RT[31])) * - (refCinv) * (sc[0] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[18] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 174: CH2CHO <=> CH3 + CO - const amrex::Real k_f = - 6.51e+34 * exp((-6.87) * logT - (23748.8425511545) * invT); - const amrex::Real qf = k_f * (sc[31]); - const amrex::Real qr = k_f * exp(-(-g_RT[9] - g_RT[14] + g_RT[31])) * - (refCinv) * (sc[9] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 175: CH2CHO + O <=> CH2O + HCO - const amrex::Real k_f = - 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[31]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] - g_RT[15] + g_RT[31])) * - (sc[10] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[15] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 176: CH2CHO + O2 => CH2O + CO + OH - const amrex::Real k_f = 18100; - const amrex::Real qf = k_f * (sc[1] * sc[31]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[15] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 177: CH2CHO + O2 => 2 HCO + OH - const amrex::Real k_f = 23500; - const amrex::Real qf = k_f * (sc[1] * sc[31]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[10] += 2.000000 * qdot; - wdot[31] -= qdot; - } - - { - // reaction 178: CH2CHO + H <=> CH3 + HCO - const amrex::Real k_f = 22000000; - const amrex::Real qf = k_f * (sc[0] * sc[31]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[10] - g_RT[14] + g_RT[31])) * - (sc[10] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[10] += qdot; - wdot[14] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 179: CH2CHO + H <=> CH2CO + H2 - const amrex::Real k_f = 11000000; - const amrex::Real qf = k_f * (sc[0] * sc[31]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[18] + g_RT[31])) * (sc[4] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[18] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 180: CH2CHO + OH <=> CH2CO + H2O - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[3] * sc[31]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[18] + g_RT[31])) * (sc[5] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[18] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 181: CH2CHO + OH <=> CH2OH + HCO - const amrex::Real k_f = 30100000; - const amrex::Real qf = k_f * (sc[3] * sc[31]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[10] - g_RT[23] + g_RT[31])) * - (sc[10] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[23] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 182: CH3 + HCO <=> CH3CHO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[10] * sc[14]); - const amrex::Real qr = - k_f * exp(-(g_RT[10] + g_RT[14] - g_RT[32])) * (refC) * (sc[32]); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[14] -= qdot; - wdot[32] += qdot; - } - - { - // reaction 183: CH3CHO + O <=> CH2CHO + OH - const amrex::Real k_f = 2920000 * exp(-(910.454816940505) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[32]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[31] + g_RT[32])) * (sc[3] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[31] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 184: CH3CHO + H <=> CH2CHO + H2 - const amrex::Real k_f = - 2050 * exp((1.16) * logT - (1209.93415126087) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[32]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[31] + g_RT[32])) * (sc[4] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[31] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 185: CH3CHO + H => CH3 + CO + H2 - const amrex::Real k_f = - 2050 * exp((1.16) * logT - (1209.93415126087) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 186: CH3CHO + O => CH3 + CO + OH - const amrex::Real k_f = 2920000 * exp(-(910.454816940505) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 187: CH3CHO + O2 => CH3 + CO + HO2 - const amrex::Real k_f = 30100000 * exp(-(19700.4996999222) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 188: CH3CHO + OH => CH3 + CO + H2O - const amrex::Real k_f = - 23400 * exp((0.73) * logT - (-560.467625873323) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 189: CH3CHO + HO2 => CH3 + CO + H2O2 - const amrex::Real k_f = 3010000 * exp(-(6000.35552305548) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 193: C2H4 + H <=> C2H3 + H2 - const amrex::Real k_f = - 0.127 * exp((2.75) * logT - (5862.04139029239) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[28]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[27] + g_RT[28])) * (sc[4] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[27] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 194: C2H4 + O <=> CH2CHO + H - const amrex::Real k_f = - 7660 * exp((0.88) * logT - (573.697192017329) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[28]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[28] - g_RT[31])) * (sc[0] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[28] -= qdot; - wdot[31] += qdot; - } - - { - // reaction 195: C2H4 + O <=> CH2O + T-CH2 - const amrex::Real k_f = - 0.0715 * exp((2.47) * logT - (467.855630698622) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[13] - g_RT[15] + g_RT[28])) * - (sc[13] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[13] += qdot; - wdot[15] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 196: C2H4 + O <=> CH3 + HCO - const amrex::Real k_f = - 389 * exp((1.36) * logT - (446.207249735703) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] - g_RT[14] + g_RT[28])) * - (sc[10] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[14] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 197: C2H4 + OH <=> C2H3 + H2O - const amrex::Real k_f = - 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[28]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[27] + g_RT[28])) * (sc[5] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[27] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 198: C2H4 + OH <=> C2H5O - const amrex::Real k_f = - 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[28]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] + g_RT[28] - g_RT[34])) * (refC) * (sc[34]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[28] -= qdot; - wdot[34] += qdot; - } - - { - // reaction 199: C2H4 + CH3 <=> C2H3 + CH4 - const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[27] + g_RT[28])) * - (sc[25] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[27] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 202: C2H5 + H <=> C2H4 + H2 - const amrex::Real k_f = 2000000; - const amrex::Real qf = k_f * (sc[0] * sc[29]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[28] + g_RT[29])) * (sc[4] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[28] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 203: C2H5 + CH3 <=> C2H4 + CH4 - const amrex::Real k_f = - 0.0118 * exp((2.45) * logT - (1469.71975498255) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[29]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[28] + g_RT[29])) * - (sc[25] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[28] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 204: C2H5 + O <=> C2H5O - const amrex::Real k_f = - 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[29]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[29] - g_RT[34])) * (refC) * (sc[34]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[29] -= qdot; - wdot[34] += qdot; - } - - { - // reaction 205: C2H5O <=> CH2O + CH3 - const amrex::Real k_f = - 1.32e+20 * exp((-2.02) * logT - (10441.9873594475) * invT); - const amrex::Real qf = k_f * (sc[34]); - const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[15] + g_RT[34])) * - (refCinv) * (sc[14] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[15] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 206: C2H5O <=> CH3CHO + H - const amrex::Real k_f = - 5.45e+15 * exp((-0.69) * logT - (11186.4662235057) * invT); - const amrex::Real qf = k_f * (sc[34]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[32] + g_RT[34])) * - (refCinv) * (sc[0] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[32] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 207: C2H5O + O2 <=> CH3CHO + HO2 - const amrex::Real k_f = 22900 * exp(-(440.193810579337) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[34]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[32] + g_RT[34])) * (sc[7] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[32] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 208: C2H5 + O2 <=> C2H4 + HO2 - const amrex::Real k_f = - 19.2 * exp((1.02) * logT - (-1023.51250524685) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[29]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[28] + g_RT[29])) * (sc[7] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[28] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 211: C2H6 + H <=> C2H5 + H2 - const amrex::Real k_f = - 0.17 * exp((2.7) * logT - (2888.92662105163) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[29] + g_RT[36])) * (sc[4] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[29] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 212: C2H6 + O <=> C2H5 + OH - const amrex::Real k_f = - 3.17e-05 * exp((3.8) * logT - (1575.56131630126) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[29] + g_RT[36])) * (sc[3] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[29] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 213: C2H6 + OH <=> C2H5 + H2O - const amrex::Real k_f = - 1.61 * exp((2.22) * logT - (372.843292028033) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[29] + g_RT[36])) * (sc[5] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[29] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 214: C2H6 + S-CH2 <=> C2H5 + CH3 - const amrex::Real k_f = 40000000 * exp(-(-276.623233359512) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[36]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[20] - g_RT[29] + g_RT[36])) * - (sc[14] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[20] -= qdot; - wdot[29] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 215: C2H6 + CH3 <=> C2H5 + CH4 - const amrex::Real k_f = 843000000 * exp(-(11199.6957896497) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[36]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[29] + g_RT[36])) * - (sc[25] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[29] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 216: N-C3H7 + O <=> C2H5 + CH2O - const amrex::Real k_f = - 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[35]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[15] - g_RT[29] + g_RT[35])) * - (sc[15] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[15] += qdot; - wdot[29] += qdot; - wdot[35] -= qdot; - } - - { - // reaction 218: N-C3H7 + OH <=> C3H6 + H2O - const amrex::Real k_f = 24100000; - const amrex::Real qf = k_f * (sc[3] * sc[35]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[35] - g_RT[38])) * (sc[5] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[35] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 219: CH3 + N-C3H7 <=> C3H6 + CH4 - const amrex::Real k_f = 3310000 * exp(-(-387.275546003312) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[35]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[35] - g_RT[38])) * - (sc[25] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[35] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 221: N-C3H7 + O2 <=> C3H6 + HO2 - const amrex::Real k_f = - 37000000000 * exp((-1.63) * logT - (1719.88385605406) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[35]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[35] - g_RT[38])) * (sc[7] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[35] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 222: C3H8 + H <=> H2 + N-C3H7 - const amrex::Real k_f = - 5.8e-08 * exp((4.71) * logT - (3125.86115597913) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[37]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[35] + g_RT[37])) * (sc[4] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[35] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 223: C3H8 + O <=> N-C3H7 + OH - const amrex::Real k_f = - 2.35e-06 * exp((4.09) * logT - (1280.89273330599) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[37]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[35] + g_RT[37])) * (sc[3] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[35] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 224: C3H8 + OH <=> H2O + N-C3H7 - const amrex::Real k_f = - 5.36 * exp((2.01) * logT - (184.01627035147) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[37]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[35] + g_RT[37])) * (sc[5] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[35] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 225: C3H8 + CH3 <=> CH4 + N-C3H7 - const amrex::Real k_f = - 9.03e-07 * exp((3.65) * logT - (3599.73022583411) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[37]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[35] + g_RT[37])) * - (sc[25] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[35] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 226: C3H8 + HO2 <=> H2O2 + N-C3H7 - const amrex::Real k_f = - 0.00964 * exp((2.6) * logT - (6999.8092395102) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[37]); - const amrex::Real qr = - k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[35] + g_RT[37])) * (sc[8] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[35] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 228: H2C2 + O2 <=> CO2 + T-CH2 - const amrex::Real k_f = 3300000; - const amrex::Real qf = k_f * (sc[1] * sc[33]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[6] - g_RT[13] + g_RT[33])) * (sc[6] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[6] += qdot; - wdot[13] += qdot; - wdot[33] -= qdot; - } - - { - // reaction 229: H2C2 + O2 <=> 2 HCO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[1] * sc[33]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - 2.000000 * g_RT[10] + g_RT[33])) * - ((sc[10] * sc[10])); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[10] += 2.000000 * qdot; - wdot[33] -= qdot; - } - - { - // reaction 230: C2H2 + S-CH2 <=> C3H3 + H - const amrex::Real k_f = 190000000; - const amrex::Real qf = k_f * (sc[19] * sc[20]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[20] - g_RT[39])) * - (sc[0] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[20] -= qdot; - wdot[39] += qdot; - } - - { - // reaction 231: H + P-C3H4 <=> C2H2 + CH3 - const amrex::Real k_f = - 3460000 * exp((0.44) * logT - (2749.40980045727) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[40]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[14] - g_RT[19] + g_RT[40])) * - (sc[14] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] += qdot; - wdot[19] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 232: A-C3H4 + H <=> C2H2 + CH3 - const amrex::Real k_f = - 89500000 * exp((-0.02) * logT - (5661.1874903031) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[41]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[14] - g_RT[19] + g_RT[41])) * - (sc[14] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] += qdot; - wdot[19] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 233: C2H2 + CH3 <=> S-C3H5 - const amrex::Real k_f = - 7.45e+37 * exp((-10.13) * logT - (9321.05210770087) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[14] + g_RT[19] - g_RT[42])) * (refC) * (sc[42]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[19] -= qdot; - wdot[42] += qdot; - } - - { - // reaction 234: C2H + C2H2 <=> N-C4H3 - const amrex::Real k_f = 78000000; - const amrex::Real qf = k_f * (sc[17] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[17] + g_RT[19] - g_RT[43])) * (refC) * (sc[43]); - const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[19] -= qdot; - wdot[43] += qdot; - } - - { - // reaction 235: C2H2 + HCCO <=> C3H3 + CO - const amrex::Real k_f = 100000 * exp(-(1509.40845341457) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[19]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[16] + g_RT[19] - g_RT[39])) * - (sc[9] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[16] -= qdot; - wdot[19] -= qdot; - wdot[39] += qdot; - } - - { - // reaction 236: C2H3 + H2O2 <=> C2H4 + HO2 - const amrex::Real k_f = 12100 * exp(-(-299.474302153705) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[27]); - const amrex::Real qr = - k_f * exp(-(-g_RT[7] + g_RT[8] + g_RT[27] - g_RT[28])) * (sc[7] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[7] += qdot; - wdot[8] -= qdot; - wdot[27] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 237: C2H3 + HCO <=> C2H4 + CO - const amrex::Real k_f = 90000000; - const amrex::Real qf = k_f * (sc[10] * sc[27]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] + g_RT[27] - g_RT[28])) * - (sc[9] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[27] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 238: C2H3 + HCO <=> C2H3CHO - const amrex::Real k_f = 18000000; - const amrex::Real qf = k_f * (sc[10] * sc[27]); - const amrex::Real qr = - k_f * exp(-(g_RT[10] + g_RT[27] - g_RT[44])) * (refC) * (sc[44]); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[27] -= qdot; - wdot[44] += qdot; - } - - { - // reaction 239: C2H3 + CH3 <=> C2H2 + CH4 - const amrex::Real k_f = 9030000 * exp(-(-384.870170340766) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[27]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[19] - g_RT[25] + g_RT[27])) * - (sc[19] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[19] += qdot; - wdot[25] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 240: C3H6 <=> C2H3 + CH3 - const amrex::Real k_f = - 4.04e+42 * exp((-7.67) * logT - (56275.1122459411) * invT); - const amrex::Real qf = k_f * (sc[38]); - const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[27] + g_RT[38])) * - (refCinv) * (sc[14] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[27] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 241: C2H3 + CH3 <=> A-C3H5 + H - const amrex::Real k_f = - 1930000000000 * exp((-1.25) * logT - (3859.5158295558) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[27]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[14] + g_RT[27] - g_RT[45])) * - (sc[0] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[14] -= qdot; - wdot[27] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 242: A-C3H5 + H <=> C3H6 - const amrex::Real k_f = - 5.93e+48 * exp((-11.76) * logT - (11850.3700350351) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[45]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[38] + g_RT[45])) * (refC) * (sc[38]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[38] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 243: C2H + CH3 <=> C3H3 + H - const amrex::Real k_f = 24100000; - const amrex::Real qf = k_f * (sc[14] * sc[17]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[14] + g_RT[17] - g_RT[39])) * - (sc[0] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[14] -= qdot; - wdot[17] -= qdot; - wdot[39] += qdot; - } - - { - // reaction 244: C2O + H <=> CH + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[0] * sc[46]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[12] + g_RT[46])) * (sc[9] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[9] += qdot; - wdot[12] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 245: C2O + O <=> 2 CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[2] * sc[46]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - 2.000000 * g_RT[9] + g_RT[46])) * ((sc[9] * sc[9])); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += 2.000000 * qdot; - wdot[46] -= qdot; - } - - { - // reaction 246: C2O + OH <=> 2 CO + H - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[3] * sc[46]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[3] - 2.000000 * g_RT[9] + g_RT[46])) * - (refCinv) * (sc[0] * (sc[9] * sc[9])); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[9] += 2.000000 * qdot; - wdot[46] -= qdot; - } - - { - // reaction 247: C2O + O2 <=> 2 CO + O - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[1] * sc[46]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - 2.000000 * g_RT[9] + g_RT[46])) * - (refCinv) * (sc[2] * (sc[9] * sc[9])); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[9] += 2.000000 * qdot; - wdot[46] -= qdot; - } - - { - // reaction 248: CH3 + HCCO <=> C2H4 + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[14] * sc[16]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[14] + g_RT[16] - g_RT[28])) * - (sc[9] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[14] -= qdot; - wdot[16] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 249: HCCO + OH <=> C2O + H2O - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[16] - g_RT[46])) * (sc[5] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[16] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 250: HCCO + OH <=> 2 HCO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[3] * sc[16]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - 2.000000 * g_RT[10] + g_RT[16])) * - ((sc[10] * sc[10])); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[10] += 2.000000 * qdot; - wdot[16] -= qdot; - } - - { - // reaction 251: CH2CO + OH <=> CH2OH + CO - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[3] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[9] + g_RT[18] - g_RT[23])) * (sc[9] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[18] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 252: CH2CO + T-CH2 <=> C2H4 + CO - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[13] * sc[18]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[13] + g_RT[18] - g_RT[28])) * - (sc[9] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[13] -= qdot; - wdot[18] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 253: CH2CO + T-CH2 <=> CH3 + HCCO - const amrex::Real k_f = 36000000 * exp(-(5534.90023585274) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[18]); - const amrex::Real qr = k_f * - exp(-(g_RT[13] - g_RT[14] - g_RT[16] + g_RT[18])) * - (sc[14] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[14] += qdot; - wdot[16] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 254: CH2CO + CH3 <=> C2H5 + CO - const amrex::Real k_f = 90000; - const amrex::Real qf = k_f * (sc[14] * sc[18]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[14] + g_RT[18] - g_RT[29])) * - (sc[9] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[14] -= qdot; - wdot[18] -= qdot; - wdot[29] += qdot; - } - - { - // reaction 255: CH2CO + CH3 <=> CH4 + HCCO - const amrex::Real k_f = 7500000 * exp(-(6541.57511146177) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[18]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[16] + g_RT[18] - g_RT[25])) * - (sc[16] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[18] -= qdot; - wdot[25] += qdot; - } - - { - // reaction 256: CH2CHO + CH3 <=> C2H5 + HCO - const amrex::Real k_f = 490000000 * exp((-0.5) * logT); - const amrex::Real qf = k_f * (sc[14] * sc[31]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[14] - g_RT[29] + g_RT[31])) * - (sc[10] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[14] -= qdot; - wdot[29] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 257: C2H + C2H4 <=> C4H4 + H - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[17] * sc[28]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[17] + g_RT[28] - g_RT[47])) * - (sc[0] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[17] -= qdot; - wdot[28] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 258: C2H4 + O2 <=> C2H3 + HO2 - const amrex::Real k_f = 42200000 * exp(-(31250.1877128057) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[28]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[27] + g_RT[28])) * (sc[7] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[27] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 259: C2H4 + O2 => CH3 + CO2 + H - const amrex::Real k_f = - 4900000 * exp((0.42) * logT - (38144.1604231638) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[28]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[6] += qdot; - wdot[14] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 260: C2H5 + HCO <=> C2H6 + CO - const amrex::Real k_f = 120000000; - const amrex::Real qf = k_f * (sc[10] * sc[29]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] + g_RT[29] - g_RT[36])) * - (sc[9] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[29] -= qdot; - wdot[36] += qdot; - } - - { - // reaction 261: C2H5 + HO2 <=> C2H6 + O2 - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[7] * sc[29]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[29] - g_RT[36])) * (sc[1] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= qdot; - wdot[29] -= qdot; - wdot[36] += qdot; - } - - { - // reaction 262: C2H5 + HO2 <=> C2H4 + H2O2 - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[7] * sc[29]); - const amrex::Real qr = - k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[28] + g_RT[29])) * (sc[8] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[28] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 263: C2H5 + HO2 <=> C2H5O + OH - const amrex::Real k_f = 31000000; - const amrex::Real qf = k_f * (sc[7] * sc[29]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[29] - g_RT[34])) * (sc[3] * sc[34]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[29] -= qdot; - wdot[34] += qdot; - } - - { - // reaction 264: C2H6 + HO2 <=> C2H5 + H2O2 - const amrex::Real k_f = - 0.000261 * exp((3.37) * logT - (8007.6868029505) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[29] + g_RT[36])) * (sc[8] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[29] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 265: C3H2 + O <=> C3H2O - const amrex::Real k_f = 136000000; - const amrex::Real qf = k_f * (sc[2] * sc[48]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[48] - g_RT[49])) * (refC) * (sc[49]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[48] -= qdot; - wdot[49] += qdot; - } - - { - // reaction 266: C3H2 + OH <=> C2H2 + HCO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[3] * sc[48]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[10] - g_RT[19] + g_RT[48])) * - (sc[10] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[19] += qdot; - wdot[48] -= qdot; - } - - { - // reaction 267: C3H2 + O2 <=> CO + H + HCCO - const amrex::Real k_f = 125000 * exp(-(502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[48]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] - g_RT[16] + g_RT[48])) * - (refCinv) * (sc[0] * sc[9] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[9] += qdot; - wdot[16] += qdot; - wdot[48] -= qdot; - } - - { - // reaction 268: C3H2 + CH <=> C4H2 + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[12] * sc[48]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[12] + g_RT[48] - g_RT[50])) * - (sc[0] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[12] -= qdot; - wdot[48] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 269: C3H2 + T-CH2 <=> H + N-C4H3 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[13] * sc[48]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[13] - g_RT[43] + g_RT[48])) * - (sc[0] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[13] -= qdot; - wdot[43] += qdot; - wdot[48] -= qdot; - } - - { - // reaction 270: C3H2 + CH3 <=> C4H4 + H - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[14] * sc[48]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[14] - g_RT[47] + g_RT[48])) * - (sc[0] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[14] -= qdot; - wdot[47] += qdot; - wdot[48] -= qdot; - } - - { - // reaction 271: C3H2 + HCCO <=> CO + N-C4H3 - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[16] * sc[48]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[16] - g_RT[43] + g_RT[48])) * - (sc[9] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[16] -= qdot; - wdot[43] += qdot; - wdot[48] -= qdot; - } - - { - // reaction 272: C2H + HCO <=> C3H2O - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[10] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[10] + g_RT[17] - g_RT[49])) * (refC) * (sc[49]); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[17] -= qdot; - wdot[49] += qdot; - } - - { - // reaction 273: C3H2O + H <=> C2H2 + HCO - const amrex::Real k_f = - 3460000 * exp((0.44) * logT - (2749.40980045727) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[49]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[10] - g_RT[19] + g_RT[49])) * - (sc[10] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[10] += qdot; - wdot[19] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 274: C3H2O + H => C2H + CO + H2 - const amrex::Real k_f = - 2050 * exp((1.16) * logT - (1209.93415126087) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[49]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[17] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 275: C3H2O + O => C2H + CO + OH - const amrex::Real k_f = 2920000 * exp(-(910.454816940505) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[49]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[17] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 276: C3H2O + O2 => C2H + CO + HO2 - const amrex::Real k_f = 30100000 * exp(-(19700.4996999222) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[49]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - wdot[17] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 277: C3H2O + OH => C2H + CO + H2O - const amrex::Real k_f = - 23400 * exp((0.73) * logT - (-560.467625873323) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[49]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[17] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 278: C3H2O + HO2 => C2H + CO + H2O2 - const amrex::Real k_f = 3010000 * exp(-(6000.35552305548) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[49]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[9] += qdot; - wdot[17] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 279: C3H2O + CH3 => C2H + CH4 + CO - const amrex::Real k_f = - 2.72 * exp((1.77) * logT - (2979.12820839713) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[49]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[14] -= qdot; - wdot[17] += qdot; - wdot[25] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 281: C3H3 + H <=> C3H2 + H2 - const amrex::Real k_f = - 11000 * exp((1.13) * logT - (7009.43074216039) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[39]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[39] - g_RT[48])) * (sc[4] * sc[48]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[39] -= qdot; - wdot[48] += qdot; - } - - { - // reaction 282: C3H3 + H <=> P-C3H4 - const amrex::Real k_f = - 7.94e+23 * exp((-5.06) * logT - (2446.32743480975) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[39]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[39] - g_RT[40])) * (refC) * (sc[40]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[39] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 283: C3H3 + H <=> A-C3H4 - const amrex::Real k_f = - 3.16e+23 * exp((-5) * logT - (2370.55306927287) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[39]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[39] - g_RT[41])) * (refC) * (sc[41]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[39] -= qdot; - wdot[41] += qdot; - } - - { - // reaction 284: C3H3 + OH <=> C2H3CHO - const amrex::Real k_f = - 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[39]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] + g_RT[39] - g_RT[44])) * (refC) * (sc[44]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[39] -= qdot; - wdot[44] += qdot; - } - - { - // reaction 285: C3H3 + OH <=> C2H4 + CO - const amrex::Real k_f = - 1280 * exp((0.73) * logT - (1297.73036294382) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[39]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[28] + g_RT[39])) * (sc[9] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[28] += qdot; - wdot[39] -= qdot; - } - - { - // reaction 286: C3H3 + OH <=> C3H2 + H2O - const amrex::Real k_f = - 0.113 * exp((2.28) * logT - (1241.20403487397) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[39]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[39] - g_RT[48])) * (sc[5] * sc[48]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[39] -= qdot; - wdot[48] += qdot; - } - - { - // reaction 287: C3H3 + OH <=> C2H2 + CH2O - const amrex::Real k_f = - 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[39]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[15] - g_RT[19] + g_RT[39])) * - (sc[15] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[15] += qdot; - wdot[19] += qdot; - wdot[39] -= qdot; - } - - { - // reaction 288: C3H3 + O <=> C3H2O + H - const amrex::Real k_f = 138000000; - const amrex::Real qf = k_f * (sc[2] * sc[39]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[39] - g_RT[49])) * (sc[0] * sc[49]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[39] -= qdot; - wdot[49] += qdot; - } - - { - // reaction 289: C3H3 + O2 <=> CH2CO + HCO - const amrex::Real k_f = - 0.17 * exp((1.7) * logT - (755.308086706252) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[39]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[10] - g_RT[18] + g_RT[39])) * - (sc[10] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[10] += qdot; - wdot[18] += qdot; - wdot[39] -= qdot; - } - - { - // reaction 290: C3H3 + HO2 <=> C2H3 + CO + OH - const amrex::Real k_f = 800000; - const amrex::Real qf = k_f * (sc[7] * sc[39]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[9] - g_RT[27] + g_RT[39])) * - (refCinv) * (sc[3] * sc[9] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[9] += qdot; - wdot[27] += qdot; - wdot[39] -= qdot; - } - - { - // reaction 291: C3H3 + HO2 <=> A-C3H4 + O2 - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[7] * sc[39]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[39] - g_RT[41])) * (sc[1] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= qdot; - wdot[39] -= qdot; - wdot[41] += qdot; - } - - { - // reaction 292: C3H3 + HO2 <=> O2 + P-C3H4 - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[7] * sc[39]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[39] - g_RT[40])) * (sc[1] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= qdot; - wdot[39] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 293: O2 + P-C3H4 <=> CH3 + CO + HCO - const amrex::Real k_f = 400000000 * exp(-(21099.2608728596) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[40]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[10] - g_RT[14] + g_RT[40])) * - (refCinv) * (sc[9] * sc[10] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += qdot; - wdot[10] += qdot; - wdot[14] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 294: C3H3 + HCO <=> A-C3H4 + CO - const amrex::Real k_f = 25000000; - const amrex::Real qf = k_f * (sc[10] * sc[39]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] + g_RT[39] - g_RT[41])) * - (sc[9] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[39] -= qdot; - wdot[41] += qdot; - } - - { - // reaction 295: C3H3 + HCO <=> CO + P-C3H4 - const amrex::Real k_f = 25000000; - const amrex::Real qf = k_f * (sc[10] * sc[39]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] + g_RT[39] - g_RT[40])) * - (sc[9] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[39] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 296: C3H3 + CH <=> H + I-C4H3 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[12] * sc[39]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[12] + g_RT[39] - g_RT[51])) * - (sc[0] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[12] -= qdot; - wdot[39] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 297: C3H3 + T-CH2 <=> C4H4 + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[13] * sc[39]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[13] + g_RT[39] - g_RT[47])) * - (sc[0] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[13] -= qdot; - wdot[39] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 298: A-C3H4 <=> P-C3H4 - const amrex::Real k_f = - 7.76e+39 * exp((-7.8) * logT - (39475.5660453833) * invT); - const amrex::Real qf = k_f * (sc[41]); - const amrex::Real qr = k_f * exp(-(-g_RT[40] + g_RT[41])) * (sc[40]); - const amrex::Real qdot = qf - qr; - wdot[40] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 299: A-C3H4 + H <=> H + P-C3H4 - const amrex::Real k_f = - 2470000000 * exp((-0.33) * logT - (3238.91381211881) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[41]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[40] + g_RT[41])) * (sc[0] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[0] += qdot; - wdot[40] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 300: A-C3H4 + H <=> A-C3H5 - const amrex::Real k_f = - 2.01e+43 * exp((-10.77) * logT - (9874.30360658656) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[41]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[41] - g_RT[45])) * (refC) * (sc[45]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[41] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 301: A-C3H4 + H <=> T-C3H5 - const amrex::Real k_f = - 6.7e+36 * exp((-12.46) * logT - (8232.59445956527) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[41]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[41] - g_RT[52])) * (refC) * (sc[52]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[41] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 302: H + P-C3H4 <=> T-C3H5 - const amrex::Real k_f = - 8.83e+46 * exp((-12.36) * logT - (8275.8912214911) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[40]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[40] - g_RT[52])) * (refC) * (sc[52]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[40] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 303: H + P-C3H4 <=> S-C3H5 - const amrex::Real k_f = - 1.53e+43 * exp((-11.97) * logT - (7117.67767914165) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[40]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[40] - g_RT[42])) * (refC) * (sc[42]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[40] -= qdot; - wdot[42] += qdot; - } - - { - // reaction 304: H + P-C3H4 <=> C3H3 + H2 - const amrex::Real k_f = - 0.085 * exp((2.7) * logT - (2888.92662105163) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[40]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[39] + g_RT[40])) * (sc[4] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[39] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 305: O + P-C3H4 <=> C3H3 + OH - const amrex::Real k_f = - 44.9 * exp((1.92) * logT - (2863.67017659489) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[40]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[39] + g_RT[40])) * (sc[3] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[39] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 306: OH + P-C3H4 <=> C3H3 + H2O - const amrex::Real k_f = - 0.805 * exp((2.22) * logT - (372.843292028033) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[40]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[39] + g_RT[40])) * (sc[5] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[39] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 307: CH3 + P-C3H4 <=> C3H3 + CH4 - const amrex::Real k_f = 422000000 * exp(-(11199.6957896497) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[40]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[39] + g_RT[40])) * - (sc[25] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[39] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 308: HO2 + P-C3H4 <=> C3H3 + H2O2 - const amrex::Real k_f = - 0.00013 * exp((3.37) * logT - (8007.6868029505) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[40]); - const amrex::Real qr = - k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[39] + g_RT[40])) * (sc[8] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[39] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 309: A-C3H4 + H <=> C3H3 + H2 - const amrex::Real k_f = - 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[41]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[39] + g_RT[41])) * (sc[4] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[39] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 310: A-C3H4 + OH <=> C3H3 + H2O - const amrex::Real k_f = - 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[41]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[39] + g_RT[41])) * (sc[5] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[39] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 311: A-C3H4 + CH3 <=> C3H3 + CH4 - const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[41]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[39] + g_RT[41])) * - (sc[25] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[39] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 312: A-C3H4 + HO2 <=> C3H3 + H2O2 - const amrex::Real k_f = - 97600 * exp((0.12) * logT - (11760.163415523) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[41]); - const amrex::Real qr = - k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[39] + g_RT[41])) * (sc[8] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[39] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 313: A-C3H4 + O <=> CH2CO + T-CH2 - const amrex::Real k_f = - 9.63 * exp((2.05) * logT - (90.201587345496) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[41]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[13] - g_RT[18] + g_RT[41])) * - (sc[13] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[13] += qdot; - wdot[18] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 314: O + P-C3H4 <=> CH3 + HCCO - const amrex::Real k_f = 4.05 * exp((2) * logT - (956.161986695548) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[40]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[16] + g_RT[40])) * - (sc[14] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[16] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 315: O + P-C3H4 <=> C2H4 + CO - const amrex::Real k_f = 6.25 * exp((2) * logT - (956.161986695548) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[40]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[28] + g_RT[40])) * (sc[9] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[28] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 316: A-C3H4 + C2H <=> C2H2 + C3H3 - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[17] * sc[41]); - const amrex::Real qr = k_f * - exp(-(g_RT[17] - g_RT[19] - g_RT[39] + g_RT[41])) * - (sc[19] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[19] += qdot; - wdot[39] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 317: C2H + P-C3H4 <=> C2H2 + C3H3 - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[17] * sc[40]); - const amrex::Real qr = k_f * - exp(-(g_RT[17] - g_RT[19] - g_RT[39] + g_RT[40])) * - (sc[19] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[19] += qdot; - wdot[39] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 318: OH + P-C3H4 <=> CH3 + HCCOH - const amrex::Real k_f = 2.41 * exp((2) * logT - (6397.25257170898) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[40]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[14] - g_RT[30] + g_RT[40])) * - (sc[14] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[30] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 319: OH + P-C3H4 <=> CH2CO + CH3 - const amrex::Real k_f = - 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[40]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[14] - g_RT[18] + g_RT[40])) * - (sc[14] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[18] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 320: OH + P-C3H4 <=> C2H5 + CO - const amrex::Real k_f = - 1280 * exp((0.73) * logT - (1297.73036294382) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[40]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[29] + g_RT[40])) * (sc[9] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[29] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 321: C2H3CHO + H => C2H3 + CO + H2 - const amrex::Real k_f = - 4090 * exp((1.16) * logT - (1209.93415126087) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[44]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[27] += qdot; - wdot[44] -= qdot; - } - - { - // reaction 322: C2H3CHO + O => C2H3 + CO + OH - const amrex::Real k_f = 5840000 * exp(-(910.454816940505) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[44]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[27] += qdot; - wdot[44] -= qdot; - } - - { - // reaction 323: C2H3CHO + OH => C2H3 + CO + H2O - const amrex::Real k_f = - 289 * exp((1.35) * logT - (-791.38872164445) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[44]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[27] += qdot; - wdot[44] -= qdot; - } - - { - // reaction 324: C2H3CHO + HO2 => C2H3 + CO + H2O2 - const amrex::Real k_f = - 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[44]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[9] += qdot; - wdot[27] += qdot; - wdot[44] -= qdot; - } - - { - // reaction 325: C2H3CHO + CH3 => C2H3 + CH4 + CO - const amrex::Real k_f = - 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[44]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[27] += qdot; - wdot[44] -= qdot; - } - - { - // reaction 326: A-C3H5 <=> T-C3H5 - const amrex::Real k_f = - 7.06e+56 * exp((-14.08) * logT - (38177.8356824395) * invT); - const amrex::Real qf = k_f * (sc[45]); - const amrex::Real qr = k_f * exp(-(g_RT[45] - g_RT[52])) * (sc[52]); - const amrex::Real qdot = qf - qr; - wdot[45] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 327: A-C3H5 <=> S-C3H5 - const amrex::Real k_f = - 5e+51 * exp((-13.02) * logT - (36886.118758652) * invT); - const amrex::Real qf = k_f * (sc[45]); - const amrex::Real qr = k_f * exp(-(-g_RT[42] + g_RT[45])) * (sc[42]); - const amrex::Real qdot = qf - qr; - wdot[42] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 328: T-C3H5 <=> S-C3H5 - const amrex::Real k_f = - 1.5e+48 * exp((-12.71) * logT - (27123.6651203739) * invT); - const amrex::Real qf = k_f * (sc[52]); - const amrex::Real qr = k_f * exp(-(-g_RT[42] + g_RT[52])) * (sc[42]); - const amrex::Real qdot = qf - qr; - wdot[42] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 329: A-C3H5 + H <=> A-C3H4 + H2 - const amrex::Real k_f = - 0.00956 * exp((2.8) * logT - (1656.14140099657) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[45]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[41] + g_RT[45])) * (sc[4] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[41] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 330: A-C3H5 + OH <=> A-C3H4 + H2O - const amrex::Real k_f = 6030000; - const amrex::Real qf = k_f * (sc[3] * sc[45]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[41] + g_RT[45])) * (sc[5] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[41] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 331: A-C3H5 + CH3 <=> A-C3H4 + CH4 - const amrex::Real k_f = - 486000 * exp((-0.32) * logT - (-66.1478307200304) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[41] + g_RT[45])) * - (sc[25] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[41] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 332: A-C3H5 + C2H3 <=> A-C3H4 + C2H4 - const amrex::Real k_f = 2410000; - const amrex::Real qf = k_f * (sc[27] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[27] - g_RT[28] - g_RT[41] + g_RT[45])) * - (sc[28] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[27] -= qdot; - wdot[28] += qdot; - wdot[41] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 333: A-C3H5 + C2H5 <=> A-C3H4 + C2H6 - const amrex::Real k_f = 964000 * exp(-(-66.1478307200304) * invT); - const amrex::Real qf = k_f * (sc[29] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[29] - g_RT[36] - g_RT[41] + g_RT[45])) * - (sc[36] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[29] -= qdot; - wdot[36] += qdot; - wdot[41] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 334: 2 A-C3H5 <=> A-C3H4 + C3H6 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * ((sc[45] * sc[45])); - const amrex::Real qr = k_f * - exp(-(-g_RT[38] - g_RT[41] + 2.000000 * g_RT[45])) * - (sc[38] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[41] += qdot; - wdot[45] -= 2.000000 * qdot; - } - - { - // reaction 335: A-C3H5 + O2 <=> A-C3H4 + HO2 - const amrex::Real k_f = - 0.0206 * exp((2.19) * logT - (8851.99378917098) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[45]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[41] + g_RT[45])) * (sc[7] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[41] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 336: A-C3H5 + O2 <=> C2H3CHO + OH - const amrex::Real k_f = - 0.336 * exp((1.81) * logT - (9656.61207695944) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[45]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[44] + g_RT[45])) * (sc[3] * sc[44]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[44] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 337: A-C3H5 + O2 => C2H2 + CH2O + OH - const amrex::Real k_f = - 971000000000000 * exp((-2.7) * logT - (12570.7951424678) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[45]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[15] += qdot; - wdot[19] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 338: A-C3H5 + O2 <=> CH2CHO + CH2O - const amrex::Real k_f = - 3080 * exp((0.37) * logT - (8509.22272509144) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[15] - g_RT[31] + g_RT[45])) * - (sc[15] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[15] += qdot; - wdot[31] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 339: A-C3H5 + O <=> C3H5O - const amrex::Real k_f = - 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[45]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[45] - g_RT[53])) * (refC) * (sc[53]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[45] -= qdot; - wdot[53] += qdot; - } - - { - // reaction 340: A-C3H5 + OH <=> C2H3CHO + H2 - const amrex::Real k_f = - 4.2e+26 * exp((-5.16) * logT - (15160.2424291991) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[45]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[44] + g_RT[45])) * (sc[4] * sc[44]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[44] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 341: A-C3H5 + HCO <=> C3H6 + CO - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[10] * sc[45]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[45])) * - (sc[9] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[38] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 342: A-C3H5 + HO2 <=> C3H6 + O2 - const amrex::Real k_f = 2660000; - const amrex::Real qf = k_f * (sc[7] * sc[45]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[38] + g_RT[45])) * (sc[1] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= qdot; - wdot[38] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 343: A-C3H5 + HO2 <=> C3H5O + OH - const amrex::Real k_f = - 10600000000 * exp((-0.94) * logT - (1270.06854282453) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[45]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[45] - g_RT[53])) * (sc[3] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[45] -= qdot; - wdot[53] += qdot; - } - - { - // reaction 344: A-C3H5 + CH3O2 <=> C3H5O + CH3O - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[45]); - const amrex::Real qr = k_f * - exp(-(-g_RT[24] + g_RT[26] + g_RT[45] - g_RT[53])) * - (sc[24] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[26] -= qdot; - wdot[45] -= qdot; - wdot[53] += qdot; - } - - { - // reaction 345: H + T-C3H5 <=> H2 + P-C3H4 - const amrex::Real k_f = 3340000; - const amrex::Real qf = k_f * (sc[0] * sc[52]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[40] + g_RT[52])) * (sc[4] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[40] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 346: O + T-C3H5 <=> CH2CO + CH3 - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[2] * sc[52]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[18] + g_RT[52])) * - (sc[14] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[18] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 347: OH + T-C3H5 => CH2CO + CH3 + H - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[3] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[18] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 348: HO2 + T-C3H5 <=> CH2CO + CH3 + OH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[7] * sc[52]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[14] - g_RT[18] + g_RT[52])) * - (refCinv) * (sc[3] * sc[14] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[14] += qdot; - wdot[18] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 349: HCO + T-C3H5 <=> C3H6 + CO - const amrex::Real k_f = 90000000; - const amrex::Real qf = k_f * (sc[10] * sc[52]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[52])) * - (sc[9] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[38] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 350: CH3 + T-C3H5 <=> CH4 + P-C3H4 - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[14] * sc[52]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[40] + g_RT[52])) * - (sc[25] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[40] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 351: H + S-C3H5 <=> H2 + P-C3H4 - const amrex::Real k_f = 3340000; - const amrex::Real qf = k_f * (sc[0] * sc[42]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[40] + g_RT[42])) * (sc[4] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[40] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 352: O + S-C3H5 <=> C2H4 + HCO - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[2] * sc[42]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] - g_RT[28] + g_RT[42])) * - (sc[10] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[28] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 353: OH + S-C3H5 => C2H4 + H + HCO - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[3] * sc[42]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[28] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 354: HO2 + S-C3H5 <=> C2H4 + HCO + OH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[7] * sc[42]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[10] - g_RT[28] + g_RT[42])) * - (refCinv) * (sc[3] * sc[10] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[10] += qdot; - wdot[28] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 355: HCO + S-C3H5 <=> C3H6 + CO - const amrex::Real k_f = 90000000; - const amrex::Real qf = k_f * (sc[10] * sc[42]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[42])) * - (sc[9] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[38] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 356: CH3 + S-C3H5 <=> CH4 + P-C3H4 - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[14] * sc[42]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[40] + g_RT[42])) * - (sc[25] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[40] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 357: O2 + T-C3H5 <=> HO2 + P-C3H4 - const amrex::Real k_f = - 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[52]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[40] + g_RT[52])) * (sc[7] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[40] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 358: O2 + S-C3H5 <=> HO2 + P-C3H4 - const amrex::Real k_f = - 0.67 * exp((1.61) * logT - (-193.637773001656) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[42]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[40] + g_RT[42])) * (sc[7] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[40] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 359: O2 + T-C3H5 => CH2CO + CH3 + O - const amrex::Real k_f = - 303000 * exp((0.29) * logT - (6.0134391563664) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[14] += qdot; - wdot[18] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 360: O2 + S-C3H5 => C2H3CHO + H + O - const amrex::Real k_f = - 303000 * exp((0.29) * logT - (6.0134391563664) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[42]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[42] -= qdot; - wdot[44] += qdot; - } - - { - // reaction 361: O2 + T-C3H5 => CH2O + CH3 + CO - const amrex::Real k_f = - 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[15] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 362: O2 + S-C3H5 <=> CH3CHO + HCO - const amrex::Real k_f = - 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[42]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[10] - g_RT[32] + g_RT[42])) * - (sc[10] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[10] += qdot; - wdot[32] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 363: O2 + T-C3H5 <=> A-C3H4 + HO2 - const amrex::Real k_f = - 19.2 * exp((1.02) * logT - (-1023.51250524685) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[52]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[41] + g_RT[52])) * (sc[7] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[41] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 364: C3H5O + O2 => C2H3CHO + HO2 - const amrex::Real k_f = 1000000 * exp(-(3018.81690682915) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[53]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[44] += qdot; - wdot[53] -= qdot; - } - - { - // reaction 365: C3H5O <=> C2H3CHO + H - const amrex::Real k_f = 100000000000000 * exp(-(14643.0765974182) * invT); - const amrex::Real qf = k_f * (sc[53]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[44] + g_RT[53])) * - (refCinv) * (sc[0] * sc[44]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[44] += qdot; - wdot[53] -= qdot; - } - - { - // reaction 366: C3H5O => C2H3 + CH2O - const amrex::Real k_f = - 2030000000000 * exp((0.09) * logT - (11856.3834741915) * invT); - const amrex::Real qf = k_f * (sc[53]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[27] += qdot; - wdot[53] -= qdot; - } - - { - // reaction 367: C3H6 + H <=> C2H4 + CH3 - const amrex::Real k_f = - 8e+15 * exp((-2.39) * logT - (5626.30954319617) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[38]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[14] - g_RT[28] + g_RT[38])) * - (sc[14] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] += qdot; - wdot[28] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 368: C3H6 + O <=> CH2CHO + CH3 - const amrex::Real k_f = 120 * exp((1.6) * logT - (164.773265051097) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[38]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[31] + g_RT[38])) * - (sc[14] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[31] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 369: C3H6 + O <=> C2H5 + HCO - const amrex::Real k_f = 35 * exp((1.6) * logT - (-489.504011661541) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[38]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] - g_RT[29] + g_RT[38])) * - (sc[10] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[29] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 370: C3H6 + H <=> A-C3H5 + H2 - const amrex::Real k_f = - 0.66 * exp((2.54) * logT - (3400.07901367609) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[38] - g_RT[45])) * (sc[4] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[38] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 371: C3H6 + O <=> A-C3H5 + OH - const amrex::Real k_f = - 0.0965 * exp((2.68) * logT - (1870.22486712987) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[38] - g_RT[45])) * (sc[3] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[38] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 372: C3H6 + OH <=> A-C3H5 + H2O - const amrex::Real k_f = - 200 * exp((1.46) * logT - (270.609794203146) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[38] - g_RT[45])) * (sc[5] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[38] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 373: C3H6 + HO2 <=> A-C3H5 + H2O2 - const amrex::Real k_f = - 0.0096 * exp((2.6) * logT - (6999.8092395102) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[38] - g_RT[45])) * (sc[8] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[38] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 374: C3H6 + CH3 <=> A-C3H5 + CH4 - const amrex::Real k_f = - 4.52e-07 * exp((3.65) * logT - (3599.73022583411) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[38]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[38] - g_RT[45])) * - (sc[25] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[38] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 375: C3H6 + H <=> H2 + T-C3H5 - const amrex::Real k_f = 0.4 * exp((2.5) * logT - (4926.32509672849) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[38] - g_RT[52])) * (sc[4] * sc[52]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[38] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 376: C3H6 + O <=> OH + T-C3H5 - const amrex::Real k_f = - 60000 * exp((0.7) * logT - (3839.07013642415) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[38] - g_RT[52])) * (sc[3] * sc[52]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[38] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 377: C3H6 + OH <=> H2O + T-C3H5 - const amrex::Real k_f = 1.1 * exp((2) * logT - (730.046610082855) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[38] - g_RT[52])) * (sc[5] * sc[52]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[38] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 378: C3H6 + CH3 <=> CH4 + T-C3H5 - const amrex::Real k_f = - 8.4e-07 * exp((3.5) * logT - (5868.05482944876) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[38]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[38] - g_RT[52])) * - (sc[25] * sc[52]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[38] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 379: C3H6 + H <=> H2 + S-C3H5 - const amrex::Real k_f = - 0.665 * exp((2.53) * logT - (6159.11031678355) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[38] - g_RT[42])) * (sc[4] * sc[42]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[38] -= qdot; - wdot[42] += qdot; - } - - { - // reaction 380: C3H6 + O <=> OH + S-C3H5 - const amrex::Real k_f = 121000 * exp((0.7) * logT - (4508.98738711) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[38] - g_RT[42])) * (sc[3] * sc[42]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[38] -= qdot; - wdot[42] += qdot; - } - - { - // reaction 381: C3H6 + OH <=> H2O + S-C3H5 - const amrex::Real k_f = - 6.55e-08 * exp((4.2) * logT - (-432.977683591697) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[38] - g_RT[42])) * (sc[5] * sc[42]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[38] -= qdot; - wdot[42] += qdot; - } - - { - // reaction 382: C3H6 + CH3 <=> CH4 + S-C3H5 - const amrex::Real k_f = 0.114 * exp((2) * logT - (4629.25617023733) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[38]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[38] - g_RT[42])) * - (sc[25] * sc[42]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[38] -= qdot; - wdot[42] += qdot; - } - - { - // reaction 383: C4H + O2 <=> C2H + 2 CO - const amrex::Real k_f = 10000000 * exp(-(-380.059419015673) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[54]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[17] + g_RT[54])) * - (refCinv) * ((sc[9] * sc[9]) * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += 2.000000 * qdot; - wdot[17] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 384: C4H + H <=> C4H2 - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[0] * sc[54]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[50] + g_RT[54])) * (refC) * (sc[50]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[50] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 385: C4H2 + H <=> C4H + H2 - const amrex::Real k_f = - 3200 * exp((1.8) * logT - (15150.6209265489) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[50]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[50] - g_RT[54])) * (sc[4] * sc[54]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[50] -= qdot; - wdot[54] += qdot; - } - - { - // reaction 386: C4H2 + H2 <=> C4H4 - const amrex::Real k_f = 400000000 * exp(-(27123.6651203739) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[50]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[47] + g_RT[50])) * (refC) * (sc[47]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[47] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 387: 2 C4H2 => C8H2 + 2 H - const amrex::Real k_f = 151000000 * exp(-(28179.6501970651) * invT); - const amrex::Real qf = k_f * ((sc[50] * sc[50])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[50] -= 2.000000 * qdot; - wdot[55] += qdot; - } - - { - // reaction 388: 2 C4H2 <=> C8H2 + H2 - const amrex::Real k_f = 15100000 * exp(-(21487.7340745275) * invT); - const amrex::Real qf = k_f * ((sc[50] * sc[50])); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + 2.000000 * g_RT[50] - g_RT[55])) * - (sc[4] * sc[55]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[50] -= 2.000000 * qdot; - wdot[55] += qdot; - } - - { - // reaction 389: C4H2 + O2 <=> 2 HCCO - const amrex::Real k_f = 9560000 * exp(-(15649.7514730273) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[50]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - 2.000000 * g_RT[16] + g_RT[50])) * - ((sc[16] * sc[16])); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[16] += 2.000000 * qdot; - wdot[50] -= qdot; - } - - { - // reaction 390: C4H2 + O <=> C3H2 + CO - const amrex::Real k_f = 20.6 * exp((2) * logT - (956.161986695548) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[50]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[48] + g_RT[50])) * (sc[9] * sc[48]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[48] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 392: C4H2 + H <=> N-C4H3 - const amrex::Real k_f = - 1.37e+33 * exp((-7.87) * logT - (7770.75226802301) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[50]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[43] + g_RT[50])) * (refC) * (sc[43]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[43] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 393: C4H2 + OH <=> C4H + H2O - const amrex::Real k_f = - 9150 * exp((1.03) * logT - (10943.5182494218) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[50]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[50] - g_RT[54])) * (sc[5] * sc[54]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[50] -= qdot; - wdot[54] += qdot; - } - - { - // reaction 394: C4H2 + OH <=> C3H3 + CO - const amrex::Real k_f = - 3300000 * exp((-0.25) * logT - (1195.50189728559) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[50]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[39] + g_RT[50])) * (sc[9] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[39] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 395: N-C4H3 <=> I-C4H3 - const amrex::Real k_f = - 4.1e+43 * exp((-9.5) * logT - (26670.2417436506) * invT); - const amrex::Real qf = k_f * (sc[43]); - const amrex::Real qr = k_f * exp(-(g_RT[43] - g_RT[51])) * (sc[51]); - const amrex::Real qdot = qf - qr; - wdot[43] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 396: H + N-C4H3 <=> H + I-C4H3 - const amrex::Real k_f = - 250000000000000 * exp((-1.67) * logT - (5435.07714585706) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[43] - g_RT[51])) * (sc[0] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[0] += qdot; - wdot[43] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 397: H + N-C4H3 <=> C4H4 - const amrex::Real k_f = - 2e+41 * exp((-10.26) * logT - (6576.45305856869) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[43] - g_RT[47])) * (refC) * (sc[47]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[43] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 398: H + I-C4H3 <=> C4H4 - const amrex::Real k_f = - 3.4e+37 * exp((-9.01) * logT - (6098.97592521989) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[51]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[47] + g_RT[51])) * (refC) * (sc[47]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[47] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 399: H + N-C4H3 <=> 2 C2H2 - const amrex::Real k_f = - 6.3e+19 * exp((-3.34) * logT - (5036.97740937229) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[43]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - 2.000000 * g_RT[19] + g_RT[43])) * - ((sc[19] * sc[19])); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[19] += 2.000000 * qdot; - wdot[43] -= qdot; - } - - { - // reaction 400: H + I-C4H3 <=> 2 C2H2 - const amrex::Real k_f = - 2.8e+17 * exp((-2.55) * logT - (5424.2529553756) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[51]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - 2.000000 * g_RT[19] + g_RT[51])) * - ((sc[19] * sc[19])); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[19] += 2.000000 * qdot; - wdot[51] -= qdot; - } - - { - // reaction 401: H + N-C4H3 <=> C4H2 + H2 - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[0] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[43] - g_RT[50])) * (sc[4] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[43] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 402: H + I-C4H3 <=> C4H2 + H2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[0] * sc[51]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[50] + g_RT[51])) * (sc[4] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 403: N-C4H3 + OH <=> C4H2 + H2O - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[3] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[43] - g_RT[50])) * (sc[5] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[43] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 404: I-C4H3 + OH <=> C4H2 + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[3] * sc[51]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[50] + g_RT[51])) * (sc[5] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 405: N-C4H3 + O2 <=> C4H2 + HO2 - const amrex::Real k_f = - 0.67 * exp((1.61) * logT - (-193.637773001656) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[43] - g_RT[50])) * (sc[7] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[43] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 406: I-C4H3 + O2 <=> C4H2 + HO2 - const amrex::Real k_f = - 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[51]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[50] + g_RT[51])) * (sc[7] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 407: I-C4H3 + O <=> C2H + CH2CO - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[2] * sc[51]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[17] - g_RT[18] + g_RT[51])) * - (sc[17] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[17] += qdot; - wdot[18] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 408: I-C4H3 + O2 <=> CH2CO + HCCO - const amrex::Real k_f = 163000 * exp(-(-905.644065615412) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[51]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[16] - g_RT[18] + g_RT[51])) * - (sc[16] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[16] += qdot; - wdot[18] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 409: I-C4H3 + O2 <=> C2H2 + CO + HCO - const amrex::Real k_f = - 0.17 * exp((1.7) * logT - (755.308086706252) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[51]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[10] - g_RT[19] + g_RT[51])) * - (refCinv) * (sc[9] * sc[10] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += qdot; - wdot[10] += qdot; - wdot[19] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 410: C4H4 + H <=> H2 + N-C4H3 - const amrex::Real k_f = - 0.127 * exp((2.75) * logT - (5862.04139029239) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[47]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[43] + g_RT[47])) * (sc[4] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[43] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 411: C4H4 + H <=> H2 + I-C4H3 - const amrex::Real k_f = - 0.0635 * exp((2.75) * logT - (5862.04139029239) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[47]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[47] - g_RT[51])) * (sc[4] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[47] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 412: C4H4 + OH <=> H2O + N-C4H3 - const amrex::Real k_f = - 6.55e-08 * exp((4.2) * logT - (-432.977683591697) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[47]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[43] + g_RT[47])) * (sc[5] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[43] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 413: C4H4 + OH <=> H2O + I-C4H3 - const amrex::Real k_f = - 3.28e-08 * exp((4.2) * logT - (-432.977683591697) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[47]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[47] - g_RT[51])) * (sc[5] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[47] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 414: C4H4 + CH3 <=> CH4 + N-C4H3 - const amrex::Real k_f = 0.114 * exp((2) * logT - (4629.25617023733) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[47]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[43] + g_RT[47])) * - (sc[25] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[43] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 415: C4H4 + CH3 <=> CH4 + I-C4H3 - const amrex::Real k_f = - 0.0568 * exp((2) * logT - (4629.25617023733) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[47]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[47] - g_RT[51])) * - (sc[25] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[47] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 416: C4H4 + O <=> A-C3H4 + CO - const amrex::Real k_f = 6.25 * exp((2) * logT - (956.161986695548) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[47]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[41] + g_RT[47])) * (sc[9] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[41] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 417: C4H4 + O <=> C3H2 + CH2O - const amrex::Real k_f = - 0.0358 * exp((2.47) * logT - (467.855630698622) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[47]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[15] + g_RT[47] - g_RT[48])) * - (sc[15] * sc[48]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[15] += qdot; - wdot[47] -= qdot; - wdot[48] += qdot; - } - - { - // reaction 418: C4H4 + O <=> C3H3 + HCO - const amrex::Real k_f = - 195 * exp((1.36) * logT - (446.207249735703) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[47]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] - g_RT[39] + g_RT[47])) * - (sc[10] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[39] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 419: C2H + C4H2 <=> C6H2 + H - const amrex::Real k_f = 78000000; - const amrex::Real qf = k_f * (sc[17] * sc[50]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[17] + g_RT[50] - g_RT[56])) * - (sc[0] * sc[56]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[17] -= qdot; - wdot[50] -= qdot; - wdot[56] += qdot; - } - - { - // reaction 420: C2H2 + C4H <=> C6H2 + H - const amrex::Real k_f = 78000000; - const amrex::Real qf = k_f * (sc[19] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[54] - g_RT[56])) * - (sc[0] * sc[56]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[54] -= qdot; - wdot[56] += qdot; - } - - { - // reaction 421: C2H + C6H2 <=> C8H2 + H - const amrex::Real k_f = 78000000; - const amrex::Real qf = k_f * (sc[17] * sc[56]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[17] - g_RT[55] + g_RT[56])) * - (sc[0] * sc[55]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[17] -= qdot; - wdot[55] += qdot; - wdot[56] -= qdot; - } - - { - // reaction 422: C4H + C4H2 <=> C8H2 + H - const amrex::Real k_f = 78000000; - const amrex::Real qf = k_f * (sc[50] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[50] + g_RT[54] - g_RT[55])) * - (sc[0] * sc[55]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[50] -= qdot; - wdot[54] -= qdot; - wdot[55] += qdot; - } - - { - // reaction 423: C2H4 + H2C2 <=> C4H6 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[28] * sc[33]); - const amrex::Real qr = - k_f * exp(-(g_RT[28] + g_RT[33] - g_RT[57])) * (refC) * (sc[57]); - const amrex::Real qdot = qf - qr; - wdot[28] -= qdot; - wdot[33] -= qdot; - wdot[57] += qdot; - } - - { - // reaction 424: C2H2 + H2C2 <=> C4H4 - const amrex::Real k_f = 190000000; - const amrex::Real qf = k_f * (sc[19] * sc[33]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[33] - g_RT[47])) * (refC) * (sc[47]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[33] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 425: C2H2 + C2H3 <=> N-C4H5 - const amrex::Real k_f = - 1320000 * exp((0.16) * logT - (4183.04892050163) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[27]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[27] - g_RT[58])) * (refC) * (sc[58]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[27] -= qdot; - wdot[58] += qdot; - } - - { - // reaction 426: 2 C2H3 <=> C4H6 - const amrex::Real k_f = 84300000; - const amrex::Real qf = k_f * ((sc[27] * sc[27])); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[27] - g_RT[57])) * (refC) * (sc[57]); - const amrex::Real qdot = qf - qr; - wdot[27] -= 2.000000 * qdot; - wdot[57] += qdot; - } - - { - // reaction 427: 2 C2H3 <=> H + I-C4H5 - const amrex::Real k_f = - 1.2e+16 * exp((-2.44) * logT - (6871.12164156396) * invT); - const amrex::Real qf = k_f * ((sc[27] * sc[27])); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + 2.000000 * g_RT[27] - g_RT[59])) * - (sc[0] * sc[59]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[27] -= 2.000000 * qdot; - wdot[59] += qdot; - } - - { - // reaction 428: 2 C2H3 <=> H + N-C4H5 - const amrex::Real k_f = - 240000000000000 * exp((-2.04) * logT - (7731.06356959099) * invT); - const amrex::Real qf = k_f * ((sc[27] * sc[27])); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + 2.000000 * g_RT[27] - g_RT[58])) * - (sc[0] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[27] -= 2.000000 * qdot; - wdot[58] += qdot; - } - - { - // reaction 429: 2 C2H3 <=> C2H2 + C2H4 - const amrex::Real k_f = 960000; - const amrex::Real qf = k_f * ((sc[27] * sc[27])); - const amrex::Real qr = k_f * - exp(-(-g_RT[19] + 2.000000 * g_RT[27] - g_RT[28])) * - (sc[19] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[27] -= 2.000000 * qdot; - wdot[28] += qdot; - } - - { - // reaction 431: C2H3 + C3H6 <=> C4H6 + CH3 - const amrex::Real k_f = 723000 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[38]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[27] + g_RT[38] - g_RT[57])) * - (sc[14] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[27] -= qdot; - wdot[38] -= qdot; - wdot[57] += qdot; - } - - { - // reaction 432: C4H6 <=> H + I-C4H5 - const amrex::Real k_f = - 5.7e+36 * exp((-6.27) * logT - (56538.5109453233) * invT); - const amrex::Real qf = k_f * (sc[57]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[57] - g_RT[59])) * - (refCinv) * (sc[0] * sc[59]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[57] -= qdot; - wdot[59] += qdot; - } - - { - // reaction 433: C4H6 <=> H + N-C4H5 - const amrex::Real k_f = - 5.3e+44 * exp((-8.62) * logT - (62202.1038112889) * invT); - const amrex::Real qf = k_f * (sc[57]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[57] - g_RT[58])) * - (refCinv) * (sc[0] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[57] -= qdot; - wdot[58] += qdot; - } - - { - // reaction 434: C4H6 <=> C4H4 + H2 - const amrex::Real k_f = 2.5e+15 * exp(-(47654.0395525413) * invT); - const amrex::Real qf = k_f * (sc[57]); - const amrex::Real qr = k_f * exp(-(-g_RT[4] - g_RT[47] + g_RT[57])) * - (refCinv) * (sc[4] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[47] += qdot; - wdot[57] -= qdot; - } - - { - // reaction 435: CH3 + P-C3H4 <=> C4H6 + H - const amrex::Real k_f = - 89.4 * exp((1.14) * logT - (6230.07393099533) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[40]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[14] + g_RT[40] - g_RT[57])) * - (sc[0] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[14] -= qdot; - wdot[40] -= qdot; - wdot[57] += qdot; - } - - { - // reaction 436: A-C3H4 + CH3 <=> C4H6 + H - const amrex::Real k_f = - 283 * exp((1.06) * logT - (5616.68804054598) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[41]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[14] + g_RT[41] - g_RT[57])) * - (sc[0] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[14] -= qdot; - wdot[41] -= qdot; - wdot[57] += qdot; - } - - { - // reaction 437: C4H6 + H <=> H2 + N-C4H5 - const amrex::Real k_f = - 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[57]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[57] - g_RT[58])) * (sc[4] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[57] -= qdot; - wdot[58] += qdot; - } - - { - // reaction 438: C4H6 + H <=> H2 + I-C4H5 - const amrex::Real k_f = - 0.665 * exp((2.53) * logT - (4649.70186336898) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[57]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[57] - g_RT[59])) * (sc[4] * sc[59]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[57] -= qdot; - wdot[59] += qdot; - } - - { - // reaction 439: N-C4H5 + OH <=> C4H6 + O - const amrex::Real k_f = 220000; - const amrex::Real qf = k_f * (sc[3] * sc[58]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[57] + g_RT[58])) * (sc[2] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[57] += qdot; - wdot[58] -= qdot; - } - - { - // reaction 440: C4H6 + O <=> I-C4H5 + OH - const amrex::Real k_f = 7.5 * exp((1.9) * logT - (1882.25174544261) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[57]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[57] - g_RT[59])) * (sc[3] * sc[59]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[57] -= qdot; - wdot[59] += qdot; - } - - { - // reaction 441: C4H6 + OH <=> H2O + N-C4H5 - const amrex::Real k_f = 6.2 * exp((2) * logT - (1725.89729521042) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[57]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[57] - g_RT[58])) * (sc[5] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[57] -= qdot; - wdot[58] += qdot; - } - - { - // reaction 442: C4H6 + OH <=> H2O + I-C4H5 - const amrex::Real k_f = 3.1 * exp((2) * logT - (216.488841795848) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[57]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[57] - g_RT[59])) * (sc[5] * sc[59]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[57] -= qdot; - wdot[59] += qdot; - } - - { - // reaction 443: C4H6 + CH3 <=> CH4 + N-C4H5 - const amrex::Real k_f = 200000000 * exp(-(11490.7563091511) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[57]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[57] - g_RT[58])) * - (sc[25] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[57] -= qdot; - wdot[58] += qdot; - } - - { - // reaction 444: C4H6 + CH3 <=> CH4 + I-C4H5 - const amrex::Real k_f = 100000000 * exp(-(9963.30753826744) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[57]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[57] - g_RT[59])) * - (sc[25] * sc[59]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[57] -= qdot; - wdot[59] += qdot; - } - - { - // reaction 445: C2H3 + C4H6 <=> C2H4 + N-C4H5 - const amrex::Real k_f = 50000000 * exp(-(11490.7563091511) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[57]); - const amrex::Real qr = k_f * - exp(-(g_RT[27] - g_RT[28] + g_RT[57] - g_RT[58])) * - (sc[28] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[27] -= qdot; - wdot[28] += qdot; - wdot[57] -= qdot; - wdot[58] += qdot; - } - - { - // reaction 446: C2H3 + C4H6 <=> C2H4 + I-C4H5 - const amrex::Real k_f = 25000000 * exp(-(9963.30753826744) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[57]); - const amrex::Real qr = k_f * - exp(-(g_RT[27] - g_RT[28] + g_RT[57] - g_RT[59])) * - (sc[28] * sc[59]); - const amrex::Real qdot = qf - qr; - wdot[27] -= qdot; - wdot[28] += qdot; - wdot[57] -= qdot; - wdot[59] += qdot; - } - - { - // reaction 447: C4H6 + O => A-C3H5 + CO + H - const amrex::Real k_f = - 7660 * exp((0.88) * logT - (573.697192017329) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[57]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[45] += qdot; - wdot[57] -= qdot; - } - - { - // reaction 448: C4H6 + O <=> CH2O + P-C3H4 - const amrex::Real k_f = - 0.0715 * exp((2.47) * logT - (467.855630698622) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[57]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[15] - g_RT[40] + g_RT[57])) * - (sc[15] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[15] += qdot; - wdot[40] += qdot; - wdot[57] -= qdot; - } - - { - // reaction 449: C4H6 + O <=> A-C3H5 + HCO - const amrex::Real k_f = - 389 * exp((1.36) * logT - (446.207249735703) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[57]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] - g_RT[45] + g_RT[57])) * - (sc[10] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[45] += qdot; - wdot[57] -= qdot; - } - - { - // reaction 450: C4H6 + OH <=> A-C3H5 + CH2O - const amrex::Real k_f = - 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[57]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[15] - g_RT[45] + g_RT[57])) * - (sc[15] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[15] += qdot; - wdot[45] += qdot; - wdot[57] -= qdot; - } - - { - // reaction 451: C4H4 + H <=> N-C4H5 - const amrex::Real k_f = - 1.3e+45 * exp((-11.92) * logT - (8303.55807377705) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[47]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[47] - g_RT[58])) * (refC) * (sc[58]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[47] -= qdot; - wdot[58] += qdot; - } - - { - // reaction 452: C4H4 + H <=> I-C4H5 - const amrex::Real k_f = - 4.9e+45 * exp((-11.92) * logT - (8907.31742940955) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[47]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[47] - g_RT[59])) * (refC) * (sc[59]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[47] -= qdot; - wdot[59] += qdot; - } - - { - // reaction 453: N-C4H5 <=> I-C4H5 - const amrex::Real k_f = - 1.5e+67 * exp((-16.89) * logT - (29743.1846350537) * invT); - const amrex::Real qf = k_f * (sc[58]); - const amrex::Real qr = k_f * exp(-(g_RT[58] - g_RT[59])) * (sc[59]); - const amrex::Real qdot = qf - qr; - wdot[58] -= qdot; - wdot[59] += qdot; - } - - { - // reaction 454: H + N-C4H5 <=> H + I-C4H5 - const amrex::Real k_f = - 3.1e+20 * exp((-3.35) * logT - (8767.80564098185) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[58]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[58] - g_RT[59])) * (sc[0] * sc[59]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[0] += qdot; - wdot[58] -= qdot; - wdot[59] += qdot; - } - - { - // reaction 455: H + N-C4H5 <=> C4H4 + H2 - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[0] * sc[58]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[47] + g_RT[58])) * (sc[4] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[47] += qdot; - wdot[58] -= qdot; - } - - { - // reaction 456: N-C4H5 + OH <=> C4H4 + H2O - const amrex::Real k_f = 2000000; - const amrex::Real qf = k_f * (sc[3] * sc[58]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[47] + g_RT[58])) * (sc[5] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[47] += qdot; - wdot[58] -= qdot; - } - - { - // reaction 457: HCO + N-C4H5 <=> C4H6 + CO - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[10] * sc[58]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] - g_RT[57] + g_RT[58])) * - (sc[9] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[57] += qdot; - wdot[58] -= qdot; - } - - { - // reaction 458: H2O2 + N-C4H5 <=> C4H6 + HO2 - const amrex::Real k_f = 12100 * exp(-(-299.474302153705) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[58]); - const amrex::Real qr = - k_f * exp(-(-g_RT[7] + g_RT[8] - g_RT[57] + g_RT[58])) * (sc[7] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[7] += qdot; - wdot[8] -= qdot; - wdot[57] += qdot; - wdot[58] -= qdot; - } - - { - // reaction 459: HO2 + N-C4H5 <=> C4H6 + O2 - const amrex::Real k_f = 600000; - const amrex::Real qf = k_f * (sc[7] * sc[58]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[57] + g_RT[58])) * (sc[1] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= qdot; - wdot[57] += qdot; - wdot[58] -= qdot; - } - - { - // reaction 460: N-C4H5 + O <=> A-C3H5 + CO - const amrex::Real k_f = - 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[58]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[45] + g_RT[58])) * (sc[9] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[45] += qdot; - wdot[58] -= qdot; - } - - { - // reaction 461: N-C4H5 + O2 <=> C4H4 + HO2 - const amrex::Real k_f = - 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[58]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[47] + g_RT[58])) * (sc[7] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[47] += qdot; - wdot[58] -= qdot; - } - - { - // reaction 462: N-C4H5 + O2 => A-C3H5 + CO + O - const amrex::Real k_f = - 303000 * exp((0.29) * logT - (6.0134391563664) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[58]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[9] += qdot; - wdot[45] += qdot; - wdot[58] -= qdot; - } - - { - // reaction 463: N-C4H5 + O2 <=> C2H3CHO + HCO - const amrex::Real k_f = - 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[58]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[10] - g_RT[44] + g_RT[58])) * - (sc[10] * sc[44]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[10] += qdot; - wdot[44] += qdot; - wdot[58] -= qdot; - } - - { - // reaction 464: H + I-C4H5 <=> C4H4 + H2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[0] * sc[59]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[47] + g_RT[59])) * (sc[4] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[47] += qdot; - wdot[59] -= qdot; - } - - { - // reaction 465: H + I-C4H5 <=> C3H3 + CH3 - const amrex::Real k_f = 20000000 * exp(-(1006.67487560903) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[59]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[14] - g_RT[39] + g_RT[59])) * - (sc[14] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] += qdot; - wdot[39] += qdot; - wdot[59] -= qdot; - } - - { - // reaction 466: I-C4H5 + OH <=> C4H4 + H2O - const amrex::Real k_f = 4000000; - const amrex::Real qf = k_f * (sc[3] * sc[59]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[47] + g_RT[59])) * (sc[5] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[47] += qdot; - wdot[59] -= qdot; - } - - { - // reaction 467: HCO + I-C4H5 <=> C4H6 + CO - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[10] * sc[59]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] - g_RT[57] + g_RT[59])) * - (sc[9] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[57] += qdot; - wdot[59] -= qdot; - } - - { - // reaction 468: HO2 + I-C4H5 <=> C4H6 + O2 - const amrex::Real k_f = 600000; - const amrex::Real qf = k_f * (sc[7] * sc[59]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[57] + g_RT[59])) * (sc[1] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= qdot; - wdot[57] += qdot; - wdot[59] -= qdot; - } - - { - // reaction 469: H2O2 + I-C4H5 <=> C4H6 + HO2 - const amrex::Real k_f = 12100 * exp(-(-299.474302153705) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[59]); - const amrex::Real qr = - k_f * exp(-(-g_RT[7] + g_RT[8] - g_RT[57] + g_RT[59])) * (sc[7] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[7] += qdot; - wdot[8] -= qdot; - wdot[57] += qdot; - wdot[59] -= qdot; - } - - { - // reaction 470: I-C4H5 + O2 <=> CH2CHO + CH2CO - const amrex::Real k_f = 21600 * exp(-(1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[59]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[18] - g_RT[31] + g_RT[59])) * - (sc[18] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[18] += qdot; - wdot[31] += qdot; - wdot[59] -= qdot; - } - - { - // reaction 471: I-C4H5 + O <=> C3H3 + CH2O - const amrex::Real k_f = - 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[59]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[15] - g_RT[39] + g_RT[59])) * - (sc[15] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[15] += qdot; - wdot[39] += qdot; - wdot[59] -= qdot; - } - - { - // reaction 472: C2H3 + N-C4H5 <=> A1 + H2 - const amrex::Real k_f = - 1.84e-19 * exp((7.07) * logT - (-1817.30660255385) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[58]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[27] + g_RT[58] - g_RT[60])) * - (sc[4] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[27] -= qdot; - wdot[58] -= qdot; - wdot[60] += qdot; - } - - { - // reaction 473: N-C7H16 => C2H5 + C5H11 - const amrex::Real k_f = - 8.1e+77 * exp((-17.62) * logT - (60586.8537965557) * invT); - const amrex::Real qf = k_f * (sc[61]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[29] += qdot; - wdot[61] -= qdot; - wdot[62] += qdot; - } - - { - // reaction 474: N-C7H16 => N-C3H7 + P-C4H9 - const amrex::Real k_f = - 1.42e+78 * exp((-17.71) * logT - (60738.3974954627) * invT); - const amrex::Real qf = k_f * (sc[61]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[35] += qdot; - wdot[61] -= qdot; - wdot[63] += qdot; - } - - { - // reaction 475: H + N-C7H16 => C7H15 + H2 - const amrex::Real k_f = - 1.75 * exp((2.6) * logT - (2194.95561374032) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[61]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[61] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 476: N-C7H16 + O => C7H15 + OH - const amrex::Real k_f = - 0.172 * exp((2.81) * logT - (1137.76784921781) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[61]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[61] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 477: N-C7H16 + OH => C7H15 + H2O - const amrex::Real k_f = 740 * exp((1.5) * logT - (129.895317944172) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[61]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[61] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 478: N-C7H16 + O2 => C7H15 + HO2 - const amrex::Real k_f = - 28900000 * exp((0.2) * logT - (25216.1569304746) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[61]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[61] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 479: HO2 + N-C7H16 => C7H15 + H2O2 - const amrex::Real k_f = - 7570000 * exp((0.21) * logT - (8873.6421701339) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[61]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[61] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 480: C7H15 + H => N-C7H16 - const amrex::Real k_f = - 1.21e+75 * exp((-19.78) * logT - (19636.7572448647) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[64]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[61] += qdot; - wdot[64] -= qdot; - } - - { - // reaction 481: C7H15 + HO2 => N-C7H16 + O2 - const amrex::Real k_f = - 116 * exp((0.98) * logT - (-769.740340681532) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[64]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= qdot; - wdot[61] += qdot; - wdot[64] -= qdot; - } - - { - // reaction 482: C7H15 => C2H4 + C5H11 - const amrex::Real k_f = - 1890000000000 * exp((0.02) * logT - (13981.583193718) * invT); - const amrex::Real qf = k_f * (sc[64]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[28] += qdot; - wdot[62] += qdot; - wdot[64] -= qdot; - } - - { - // reaction 483: C7H15 => C3H6 + P-C4H9 - const amrex::Real k_f = - 7.73e+18 * exp((-1.75) * logT - (16089.9452836066) * invT); - const amrex::Real qf = k_f * (sc[64]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[63] += qdot; - wdot[64] -= qdot; - } - - { - // reaction 484: C7H15 => N-C3H7 + P-C4H8 - const amrex::Real k_f = - 2.53e+18 * exp((-1.65) * logT - (15943.2123360246) * invT); - const amrex::Real qf = k_f * (sc[64]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[35] += qdot; - wdot[64] -= qdot; - wdot[65] += qdot; - } - - { - // reaction 485: C7H15 => C2H5 + C5H10 - const amrex::Real k_f = - 2.49e+16 * exp((-1.18) * logT - (14853.5520000577) * invT); - const amrex::Real qf = k_f * (sc[64]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[29] += qdot; - wdot[64] -= qdot; - wdot[66] += qdot; - } - - { - // reaction 486: C7H15 => C7H14 + H - const amrex::Real k_f = - 1.41e+15 * exp((-0.53) * logT - (18824.9228300886) * invT); - const amrex::Real qf = k_f * (sc[64]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[64] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 487: C7H14 + H => C7H15 - const amrex::Real k_f = - 666000 * exp((0.45) * logT - (1013.89100259667) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[67]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[64] += qdot; - wdot[67] -= qdot; - } - - { - // reaction 488: C7H15 + HO2 => C7H15O + OH - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[64]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[64] -= qdot; - wdot[68] += qdot; - } - - { - // reaction 489: C7H15 + CH3O2 => C7H15O + CH3O - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[64]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[26] -= qdot; - wdot[64] -= qdot; - wdot[68] += qdot; - } - - { - // reaction 490: C7H15O => C3H7CHO + N-C3H7 - const amrex::Real k_f = - 6.18e+16 * exp((-1.36) * logT - (9318.64673203833) * invT); - const amrex::Real qf = k_f * (sc[68]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[35] += qdot; - wdot[68] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 491: C7H15O => C2H5 + HCO + P-C4H9 - const amrex::Real k_f = - 2.23e+15 * exp((-0.7) * logT - (9363.1512139621) * invT); - const amrex::Real qf = k_f * (sc[68]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[29] += qdot; - wdot[63] += qdot; - wdot[68] -= qdot; - } - - { - // reaction 492: C7H15O => C5H11 + CH3CHO - const amrex::Real k_f = - 8.92e+19 * exp((-2.03) * logT - (10569.4722695625) * invT); - const amrex::Real qf = k_f * (sc[68]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[32] += qdot; - wdot[62] += qdot; - wdot[68] -= qdot; - } - - { - // reaction 493: C7H14 => C4H7 + N-C3H7 - const amrex::Real k_f = - 1.19e+22 * exp((-1.87) * logT - (37044.8785845468) * invT); - const amrex::Real qf = k_f * (sc[67]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[35] += qdot; - wdot[67] -= qdot; - wdot[70] += qdot; - } - - { - // reaction 494: C7H14 => A-C3H5 + P-C4H9 - const amrex::Real k_f = - 1080 * exp((3.77) * logT - (33487.2424328072) * invT); - const amrex::Real qf = k_f * (sc[67]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[45] += qdot; - wdot[63] += qdot; - wdot[67] -= qdot; - } - - { - // reaction 495: C7H14 + H <=> C7H13 + H2 - const amrex::Real k_f = 37000000 * exp(-(1962.83183013792) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[67]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[67] - g_RT[71])) * (sc[4] * sc[71]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[67] -= qdot; - wdot[71] += qdot; - } - - { - // reaction 496: C7H14 + OH => C7H13 + H2O - const amrex::Real k_f = 30000000 * exp(-(619.399329605713) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[67]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[67] -= qdot; - wdot[71] += qdot; - } - - { - // reaction 497: C7H14 + OH => C5H11 + CH3CHO - const amrex::Real k_f = - 9.87e+16 * exp((-3.62) * logT - (1461.30094016364) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[67]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[32] += qdot; - wdot[62] += qdot; - wdot[67] -= qdot; - } - - { - // reaction 498: C7H14 + OH => C2H5 + HCO + P-C4H9 - const amrex::Real k_f = - 20700000000 * exp((-1.65) * logT - (-917.670943928145) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[67]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[29] += qdot; - wdot[63] += qdot; - wdot[67] -= qdot; - } - - { - // reaction 499: C7H13 => A-C3H5 + P-C4H8 - const amrex::Real k_f = 25000000000000 * exp(-(22644.7499612124) * invT); - const amrex::Real qf = k_f * (sc[71]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[45] += qdot; - wdot[65] += qdot; - wdot[71] -= qdot; - } - - { - // reaction 500: C7H13 => C3H6 + C4H7 - const amrex::Real k_f = 25000000000000 * exp(-(22644.7499612124) * invT); - const amrex::Real qf = k_f * (sc[71]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[70] += qdot; - wdot[71] -= qdot; - } - - { - // reaction 501: C5H11 => C2H4 + N-C3H7 - const amrex::Real k_f = - 7.46e+21 * exp((-2.61) * logT - (16116.4044158946) * invT); - const amrex::Real qf = k_f * (sc[62]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[28] += qdot; - wdot[35] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 502: C5H11 => C5H10 + H - const amrex::Real k_f = - 846000000000000 * exp((-0.47) * logT - (18929.5566714094) * invT); - const amrex::Real qf = k_f * (sc[62]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[62] -= qdot; - wdot[66] += qdot; - } - - { - // reaction 503: C5H10 + H => C5H11 - const amrex::Real k_f = - 7100000 * exp((0.12) * logT - (734.862393574606) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[62] += qdot; - wdot[66] -= qdot; - } - - { - // reaction 504: C5H11 => C2H5 + C3H6 - const amrex::Real k_f = - 3.15e-19 * exp((8.84) * logT - (3575.67646920865) * invT); - const amrex::Real qf = k_f * (sc[62]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[29] += qdot; - wdot[38] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 505: C5H10 => A-C3H5 + C2H5 - const amrex::Real k_f = - 9.17e+20 * exp((-1.63) * logT - (37232.5029183921) * invT); - const amrex::Real qf = k_f * (sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[29] += qdot; - wdot[45] += qdot; - wdot[66] -= qdot; - } - - { - // reaction 506: C5H10 + H => C5H9 + H2 - const amrex::Real k_f = 28000000 * exp(-(2013.34975121805) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[66] -= qdot; - wdot[72] += qdot; - } - - { - // reaction 507: C5H10 + O => C5H9 + OH - const amrex::Real k_f = - 0.254 * exp((2.56) * logT - (-568.886440692236) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[66] -= qdot; - wdot[72] += qdot; - } - - { - // reaction 508: C5H10 + OH => C5H9 + H2O - const amrex::Real k_f = 5.12 * exp((2) * logT - (-150.341011075818) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[66] -= qdot; - wdot[72] += qdot; - } - - { - // reaction 509: C5H9 => A-C3H5 + C2H4 - const amrex::Real k_f = 25000000000000 * exp(-(22644.7499612124) * invT); - const amrex::Real qf = k_f * (sc[72]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[28] += qdot; - wdot[45] += qdot; - wdot[72] -= qdot; - } - - { - // reaction 510: C5H9 => C4H6 + CH3 - const amrex::Real k_f = - 1.34e+15 * exp((-0.52) * logT - (19283.156958137) * invT); - const amrex::Real qf = k_f * (sc[72]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[57] += qdot; - wdot[72] -= qdot; - } - - { - // reaction 511: P-C4H9 => H + P-C4H8 - const amrex::Real k_f = - 8.61e+17 * exp((-1.4) * logT - (19580.2258846282) * invT); - const amrex::Real qf = k_f * (sc[63]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[63] -= qdot; - wdot[65] += qdot; - } - - { - // reaction 512: H + P-C4H8 => P-C4H9 - const amrex::Real k_f = - 7680000 * exp((0.11) * logT - (744.483896224792) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[63] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 513: P-C4H9 => C2H4 + C2H5 - const amrex::Real k_f = - 839000000000000 * exp((-0.64) * logT - (13538.9840074761) * invT); - const amrex::Real qf = k_f * (sc[63]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[28] += qdot; - wdot[29] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 514: P-C4H9 => C3H6 + CH3 - const amrex::Real k_f = - 1e+31 * exp((-5.43) * logT - (21390.3163601944) * invT); - const amrex::Real qf = k_f * (sc[63]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[38] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 515: P-C4H8 => A-C3H5 + CH3 - const amrex::Real k_f = 5e+15 * exp(-(35727.9001841359) * invT); - const amrex::Real qf = k_f * (sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[45] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 516: H + P-C4H8 => C4H7 + H2 - const amrex::Real k_f = 50000000 * exp(-(1962.83183013792) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[65] -= qdot; - wdot[70] += qdot; - } - - { - // reaction 517: OH + P-C4H8 => C4H7 + H2O - const amrex::Real k_f = 22500000 * exp(-(1116.11946825489) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[65] -= qdot; - wdot[70] += qdot; - } - - { - // reaction 518: O2 + P-C4H8 => C4H7 + HO2 - const amrex::Real k_f = 27000000 * exp(-(16706.9392375498) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[65] -= qdot; - wdot[70] += qdot; - } - - { - // reaction 519: HO2 + P-C4H8 => C4H7 + H2O2 - const amrex::Real k_f = 1400000 * exp(-(7497.73709815732) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[65] -= qdot; - wdot[70] += qdot; - } - - { - // reaction 520: CH3 + P-C4H8 => C4H7 + CH4 - const amrex::Real k_f = 100000 * exp(-(3673.09921570844) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[65] -= qdot; - wdot[70] += qdot; - } - - { - // reaction 521: C4H7 + H => P-C4H8 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[0] * sc[70]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[65] += qdot; - wdot[70] -= qdot; - } - - { - // reaction 522: C4H7 + HO2 => O2 + P-C4H8 - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[7] * sc[70]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= qdot; - wdot[65] += qdot; - wdot[70] -= qdot; - } - - { - // reaction 523: O + P-C4H8 => C2H4 + CH3CHO - const amrex::Real k_f = 13000000 * exp(-(428.166932266604) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[28] += qdot; - wdot[32] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 524: O + P-C4H8 => C2H5 + CH3 + CO - const amrex::Real k_f = 13000000 * exp(-(428.166932266604) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[29] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 525: O + P-C4H8 => C3H6 + CH2O - const amrex::Real k_f = - 0.723 * exp((2.34) * logT - (-527.995054428944) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[15] += qdot; - wdot[38] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 526: O + P-C4H8 => C2H5 + HCO + T-CH2 - const amrex::Real k_f = 13000000 * exp(-(428.166932266604) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[13] += qdot; - wdot[29] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 527: OH + P-C4H8 => CH2O + N-C3H7 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[3] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[15] += qdot; - wdot[35] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 528: OH + P-C4H8 => C2H6 + CH3 + CO - const amrex::Real k_f = 500000; - const amrex::Real qf = k_f * (sc[3] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[36] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 529: OH + P-C4H8 => C2H5 + CH3 + HCO - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[3] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[14] += qdot; - wdot[29] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 530: OH + P-C4H8 => C2H5 + CH3CHO - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[3] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[29] += qdot; - wdot[32] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 531: C3H7CHO + H => CO + H2 + N-C3H7 - const amrex::Real k_f = 40000000 * exp(-(2113.17284121373) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[69]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[35] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 532: C3H7CHO + OH => CO + H2O + N-C3H7 - const amrex::Real k_f = - 26900 * exp((0.76) * logT - (-170.786704207464) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[69]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[35] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 533: C3H7CHO + O2 => CO + HO2 + N-C3H7 - const amrex::Real k_f = - 20000000 * exp((0.5) * logT - (21236.3672856248) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[69]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - wdot[35] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 534: C3H7CHO + CH3 => CH4 + CO + N-C3H7 - const amrex::Real k_f = 1700000 * exp(-(4246.79137555911) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[69]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[35] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 535: C3H7CHO + HO2 => CO + H2O2 + N-C3H7 - const amrex::Real k_f = 2800000 * exp(-(6843.45982144468) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[69]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[9] += qdot; - wdot[35] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 536: C4H7 <=> C4H6 + H - const amrex::Real k_f = - 5.01e+31 * exp((-5.9) * logT - (19518.8888052333) * invT); - const amrex::Real qf = k_f * (sc[70]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[57] + g_RT[70])) * - (refCinv) * (sc[0] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[57] += qdot; - wdot[70] -= qdot; - } - - { - // reaction 537: C2H3 + C2H4 <=> C4H7 - const amrex::Real k_f = - 1.88 * exp((1.84) * logT - (1539.4756491964) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[28]); - const amrex::Real qr = - k_f * exp(-(g_RT[27] + g_RT[28] - g_RT[70])) * (refC) * (sc[70]); - const amrex::Real qdot = qf - qr; - wdot[27] -= qdot; - wdot[28] -= qdot; - wdot[70] += qdot; - } - - { - // reaction 538: C4H7 + H => C4H6 + H2 - const amrex::Real k_f = 31600000; - const amrex::Real qf = k_f * (sc[0] * sc[70]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[57] += qdot; - wdot[70] -= qdot; - } - - { - // reaction 539: C4H7 + O2 => C4H6 + HO2 - const amrex::Real k_f = 1000; - const amrex::Real qf = k_f * (sc[1] * sc[70]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[57] += qdot; - wdot[70] -= qdot; - } - - { - // reaction 540: C4H7 + CH3 => C4H6 + CH4 - const amrex::Real k_f = 8000000; - const amrex::Real qf = k_f * (sc[14] * sc[70]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[57] += qdot; - wdot[70] -= qdot; - } - - { - // reaction 541: C2H5 + C4H7 => C2H6 + C4H6 - const amrex::Real k_f = 3980000; - const amrex::Real qf = k_f * (sc[29] * sc[70]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[29] -= qdot; - wdot[36] += qdot; - wdot[57] += qdot; - wdot[70] -= qdot; - } - - { - // reaction 542: A-C3H5 + C4H7 => C3H6 + C4H6 - const amrex::Real k_f = 6310000; - const amrex::Real qf = k_f * (sc[45] * sc[70]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[45] -= qdot; - wdot[57] += qdot; - wdot[70] -= qdot; - } - - { - // reaction 543: C4H7 + HO2 => C4H7O + OH - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[70]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[70] -= qdot; - wdot[73] += qdot; - } - - { - // reaction 544: C4H7 + CH3O2 => C4H7O + CH3O - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[70]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[26] -= qdot; - wdot[70] -= qdot; - wdot[73] += qdot; - } - - { - // reaction 545: C4H7O => C2H3 + CH3CHO - const amrex::Real k_f = 794000000000000 * exp(-(9561.59973828885) * invT); - const amrex::Real qf = k_f * (sc[73]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[27] += qdot; - wdot[32] += qdot; - wdot[73] -= qdot; - } - - { - // reaction 546: C4H7O => C2H3CHO + CH3 - const amrex::Real k_f = 794000000000000 * exp(-(9561.59973828885) * invT); - const amrex::Real qf = k_f * (sc[73]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[44] += qdot; - wdot[73] -= qdot; - } - - { - // reaction 547: HO2 + N-C3H7 => N-C3H7O + OH - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[35]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[35] -= qdot; - wdot[74] += qdot; - } - - { - // reaction 548: CH3O2 + N-C3H7 => CH3O + N-C3H7O - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[35]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[26] -= qdot; - wdot[35] -= qdot; - wdot[74] += qdot; - } - - { - // reaction 549: N-C3H7O => C2H5 + CH2O - const amrex::Real k_f = - 1.39e+16 * exp((-0.87) * logT - (9948.8702521255) * invT); - const amrex::Real qf = k_f * (sc[74]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[29] += qdot; - wdot[74] -= qdot; - } - - { - // reaction 550: N-C3H7O => C2H5 + H + HCO - const amrex::Real k_f = 251000000000000 * exp(-(11775.7983573295) * invT); - const amrex::Real qf = k_f * (sc[74]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[10] += qdot; - wdot[29] += qdot; - wdot[74] -= qdot; - } - - { - // reaction 551: C4H6 + O => C2H4 + CH2CO - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[2] * sc[57]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[18] += qdot; - wdot[28] += qdot; - wdot[57] -= qdot; - } - - { - // reaction 552: C4H6 + OH => C2H5 + CH2CO - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[3] * sc[57]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[18] += qdot; - wdot[29] += qdot; - wdot[57] -= qdot; - } - - { - // reaction 553: C4H6 + OH => C2H3 + CH3CHO - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[3] * sc[57]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[27] += qdot; - wdot[32] += qdot; - wdot[57] -= qdot; - } - - { - // reaction 554: I-C8H18 => CH3 + Y-C7H15 - const amrex::Real k_f = - 1.02e+49 * exp((-9.38) * logT - (48601.7827244179) * invT); - const amrex::Real qf = k_f * (sc[75]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[75] -= qdot; - wdot[76] += qdot; - } - - { - // reaction 555: I-C8H18 => CH3 + I-C3H7 + I-C4H8 - const amrex::Real k_f = - 5.75e+49 * exp((-9.66) * logT - (49335.4373979946) * invT); - const amrex::Real qf = k_f * (sc[75]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[75] -= qdot; - wdot[77] += qdot; - wdot[78] += qdot; - } - - { - // reaction 556: I-C8H18 => 2 T-C4H9 - const amrex::Real k_f = - 1.94e+57 * exp((-11.84) * logT - (49808.108812185) * invT); - const amrex::Real qf = k_f * (sc[75]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[75] -= qdot; - wdot[79] += 2.000000 * qdot; - } - - { - // reaction 557: H + I-C8H18 => C-C8H17 + H2 - const amrex::Real k_f = - 5.15e-05 * exp((3.92) * logT - (1221.9610295736) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[75]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[75] -= qdot; - wdot[80] += qdot; - } - - { - // reaction 558: I-C8H18 + O => C-C8H17 + OH - const amrex::Real k_f = - 0.0125 * exp((3.07) * logT - (699.979414301023) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[75]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[75] -= qdot; - wdot[80] += qdot; - } - - { - // reaction 559: I-C8H18 + OH => C-C8H17 + H2O - const amrex::Real k_f = - 10.3 * exp((1.99) * logT - (-143.124884088178) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[75]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[75] -= qdot; - wdot[80] += qdot; - } - - { - // reaction 560: I-C8H18 + O2 => C-C8H17 + HO2 - const amrex::Real k_f = - 103000 * exp((0.84) * logT - (23608.1280748956) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[75]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[75] -= qdot; - wdot[80] += qdot; - } - - { - // reaction 561: CH3 + I-C8H18 => C-C8H17 + CH4 - const amrex::Real k_f = - 1.14e-24 * exp((9.25) * logT - (-1069.21464283524) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[75]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[75] -= qdot; - wdot[80] += qdot; - } - - { - // reaction 562: HO2 + I-C8H18 => C-C8H17 + H2O2 - const amrex::Real k_f = - 98500 * exp((0.73) * logT - (8526.06035472926) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[75]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[75] -= qdot; - wdot[80] += qdot; - } - - { - // reaction 563: CH3O2 + I-C8H18 => C-C8H17 + CH3O + OH - const amrex::Real k_f = - 49300 * exp((0.73) * logT - (8526.06035472926) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[75]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[24] += qdot; - wdot[26] -= qdot; - wdot[75] -= qdot; - wdot[80] += qdot; - } - - { - // reaction 564: C-C8H17 => I-C4H8 + T-C4H9 - const amrex::Real k_f = - 4.28e+22 * exp((-2.81) * logT - (15358.6909535258) * invT); - const amrex::Real qf = k_f * (sc[80]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[77] += qdot; - wdot[79] += qdot; - wdot[80] -= qdot; - } - - { - // reaction 565: C-C8H17 => CH3 + Y-C7H14 - const amrex::Real k_f = - 2.55e+39 * exp((-7.47) * logT - (22789.0775331318) * invT); - const amrex::Real qf = k_f * (sc[80]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[80] -= qdot; - wdot[81] += qdot; - } - - { - // reaction 566: C-C8H17 => C3H6 + CH3 + I-C4H8 - const amrex::Real k_f = - 4.22e+24 * exp((-3.34) * logT - (19082.3030581477) * invT); - const amrex::Real qf = k_f * (sc[80]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[38] += qdot; - wdot[77] += qdot; - wdot[80] -= qdot; - } - - { - // reaction 567: C-C8H17 + HO2 => D-C8H17O + OH - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[80]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[80] -= qdot; - wdot[82] += qdot; - } - - { - // reaction 568: C-C8H17 + CH3O2 => CH3O + D-C8H17O - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[80]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[26] -= qdot; - wdot[80] -= qdot; - wdot[82] += qdot; - } - - { - // reaction 569: D-C8H17O => CH3 + CH3COCH3 + I-C4H8 - const amrex::Real k_f = - 1.33e+23 * exp((-2.98) * logT - (7750.30657489137) * invT); - const amrex::Real qf = k_f * (sc[82]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[77] += qdot; - wdot[82] -= qdot; - wdot[83] += qdot; - } - - { - // reaction 570: D-C8H17O => HCO + I-C3H7 + T-C4H9 - const amrex::Real k_f = - 7.95e+33 * exp((-6) * logT - (11734.9069710662) * invT); - const amrex::Real qf = k_f * (sc[82]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[78] += qdot; - wdot[79] += qdot; - wdot[82] -= qdot; - } - - { - // reaction 571: D-C8H17O => CH2O + Y-C7H15 - const amrex::Real k_f = - 2.69e+20 * exp((-2.08) * logT - (7575.91180719008) * invT); - const amrex::Real qf = k_f * (sc[82]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[76] += qdot; - wdot[82] -= qdot; - } - - { - // reaction 572: H + Y-C7H14 => Y-C7H15 - const amrex::Real k_f = - 79200000000 * exp((-1.01) * logT - (1921.94044387462) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[81]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[76] += qdot; - wdot[81] -= qdot; - } - - { - // reaction 573: Y-C7H15 => H + Y-C7H14 - const amrex::Real k_f = - 1.83e+17 * exp((-0.9) * logT - (19930.218107862) * invT); - const amrex::Real qf = k_f * (sc[76]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[76] -= qdot; - wdot[81] += qdot; - } - - { - // reaction 574: Y-C7H15 => I-C3H7 + I-C4H8 - const amrex::Real k_f = - 1.94e+18 * exp((-1.49) * logT - (16449.553977324) * invT); - const amrex::Real qf = k_f * (sc[76]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[76] -= qdot; - wdot[77] += qdot; - wdot[78] += qdot; - } - - { - // reaction 575: Y-C7H15 => C3H6 + T-C4H9 - const amrex::Real k_f = - 1.12e-44 * exp((15.73) * logT - (-7888.62070765445) * invT); - const amrex::Real qf = k_f * (sc[76]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[76] -= qdot; - wdot[79] += qdot; - } - - { - // reaction 576: Y-C7H14 => I-C3H7 + I-C4H7 - const amrex::Real k_f = - 6.53e+59 * exp((-12.99) * logT - (47470.0232821898) * invT); - const amrex::Real qf = k_f * (sc[81]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[78] += qdot; - wdot[81] -= qdot; - wdot[84] += qdot; - } - - { - // reaction 577: Y-C7H14 => A-C3H5 + T-C4H9 - const amrex::Real k_f = - 2.09e+65 * exp((-14.94) * logT - (46246.8645969516) * invT); - const amrex::Real qf = k_f * (sc[81]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[45] += qdot; - wdot[79] += qdot; - wdot[81] -= qdot; - } - - { - // reaction 578: H + Y-C7H14 => H2 + X-C7H13 - const amrex::Real k_f = - 2.38e-19 * exp((7.67) * logT - (-5730.94338451695) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[81]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[81] -= qdot; - wdot[85] += qdot; - } - - { - // reaction 579: H2 + X-C7H13 => H + Y-C7H14 - const amrex::Real k_f = - 3.93 * exp((2.36) * logT - (11099.872699654) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[85]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[81] += qdot; - wdot[85] -= qdot; - } - - { - // reaction 580: OH + Y-C7H14 => H2O + X-C7H13 - const amrex::Real k_f = - 7.76e-15 * exp((6.18) * logT - (-4970.82957865226) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[81]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[81] -= qdot; - wdot[85] += qdot; - } - - { - // reaction 581: H2O + X-C7H13 => OH + Y-C7H14 - const amrex::Real k_f = - 0.192 * exp((2.76) * logT - (19162.883142843) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[85]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[5] -= qdot; - wdot[81] += qdot; - wdot[85] -= qdot; - } - - { - // reaction 582: HO2 + X-C7H13 => I-C3H5CHO + I-C3H7 + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[7] * sc[85]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[78] += qdot; - wdot[85] -= qdot; - wdot[86] += qdot; - } - - { - // reaction 583: T-C4H9O => H + HCO + I-C3H7 - const amrex::Real k_f = - 1.78e+39 * exp((-7.3) * logT - (18768.3965020188) * invT); - const amrex::Real qf = k_f * (sc[87]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[10] += qdot; - wdot[78] += qdot; - wdot[87] -= qdot; - } - - { - // reaction 584: T-C4H9O => CH2O + I-C3H7 - const amrex::Real k_f = - 7.25e+39 * exp((-7.59) * logT - (16841.6402746524) * invT); - const amrex::Real qf = k_f * (sc[87]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[78] += qdot; - wdot[87] -= qdot; - } - - { - // reaction 585: T-C4H9O => CH3 + CH3COCH3 - const amrex::Real k_f = - 30900000000000 * exp((0.03) * logT - (7080.39435637217) * invT); - const amrex::Real qf = k_f * (sc[87]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[83] += qdot; - wdot[87] -= qdot; - } - - { - // reaction 586: T-C4H9 => C3H6 + CH3 - const amrex::Real k_f = - 1.34e+71 * exp((-17.29) * logT - (31660.3143276032) * invT); - const amrex::Real qf = k_f * (sc[79]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[38] += qdot; - wdot[79] -= qdot; - } - - { - // reaction 587: T-C4H9 => H + I-C4H8 - const amrex::Real k_f = - 7.84e+45 * exp((-9.64) * logT - (27231.9120573552) * invT); - const amrex::Real qf = k_f * (sc[79]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[77] += qdot; - wdot[79] -= qdot; - } - - { - // reaction 588: H + I-C4H8 => T-C4H9 - const amrex::Real k_f = - 2.14e+35 * exp((-8.43) * logT - (7281.24825636147) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[77]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[77] -= qdot; - wdot[79] += qdot; - } - - { - // reaction 589: HO2 + T-C4H9 => OH + T-C4H9O - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[79]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[79] -= qdot; - wdot[87] += qdot; - } - - { - // reaction 590: CH3O2 + T-C4H9 => CH3O + T-C4H9O - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[79]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[26] -= qdot; - wdot[79] -= qdot; - wdot[87] += qdot; - } - - { - // reaction 591: I-C4H8 => CH3 + T-C3H5 - const amrex::Real k_f = - 1.92e+66 * exp((-14.22) * logT - (64462.004567918) * invT); - const amrex::Real qf = k_f * (sc[77]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[52] += qdot; - wdot[77] -= qdot; - } - - { - // reaction 592: I-C4H8 <=> H + I-C4H7 - const amrex::Real k_f = - 3.07e+55 * exp((-11.49) * logT - (57517.5189686464) * invT); - const amrex::Real qf = k_f * (sc[77]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[77] - g_RT[84])) * - (refCinv) * (sc[0] * sc[84]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[77] -= qdot; - wdot[84] += qdot; - } - - { - // reaction 593: H + I-C4H8 => C3H6 + CH3 - const amrex::Real k_f = - 5.68e+27 * exp((-5.72) * logT - (10064.3333160944) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[77]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] += qdot; - wdot[38] += qdot; - wdot[77] -= qdot; - } - - { - // reaction 594: H + I-C4H8 <=> H2 + I-C4H7 - const amrex::Real k_f = - 0.34 * exp((2.5) * logT - (1254.43360101798) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[77]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[77] - g_RT[84])) * (sc[4] * sc[84]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[77] -= qdot; - wdot[84] += qdot; - } - - { - // reaction 595: I-C4H8 + O => I-C4H7 + OH - const amrex::Real k_f = - 121000 * exp((0.7) * logT - (3841.4755120867) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[77]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[77] -= qdot; - wdot[84] += qdot; - } - - { - // reaction 596: I-C4H8 + OH => H2O + I-C4H7 - const amrex::Real k_f = 5.2 * exp((2) * logT - (-150.341011075818) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[77]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[77] -= qdot; - wdot[84] += qdot; - } - - { - // reaction 597: CH3 + I-C4H8 => CH4 + I-C4H7 - const amrex::Real k_f = - 4.42e-06 * exp((3.5) * logT - (2855.25136177598) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[77]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[77] -= qdot; - wdot[84] += qdot; - } - - { - // reaction 598: HO2 + I-C4H8 => H2O2 + I-C4H7 - const amrex::Real k_f = - 0.0193 * exp((2.6) * logT - (6999.8092395102) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[77]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[77] -= qdot; - wdot[84] += qdot; - } - - { - // reaction 599: CH3O2 + I-C4H8 => CH3O + I-C4H7 + OH - const amrex::Real k_f = - 0.0193 * exp((2.6) * logT - (6999.8092395102) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[77]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[24] += qdot; - wdot[26] -= qdot; - wdot[77] -= qdot; - wdot[84] += qdot; - } - - { - // reaction 600: I-C4H8 + O => HCO + I-C3H7 - const amrex::Real k_f = - 15.8 * exp((1.76) * logT - (-612.183202618074) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[77]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[77] -= qdot; - wdot[78] += qdot; - } - - { - // reaction 601: I-C4H8 + O => CH2CO + 2 CH3 - const amrex::Real k_f = - 33.3 * exp((1.76) * logT - (38.486010600745) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[77]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += 2.000000 * qdot; - wdot[18] += qdot; - wdot[77] -= qdot; - } - - { - // reaction 602: I-C4H7O => CH2O + T-C3H5 - const amrex::Real k_f = - 1.01e+18 * exp((-1.45) * logT - (15519.8561550831) * invT); - const amrex::Real qf = k_f * (sc[88]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[52] += qdot; - wdot[88] -= qdot; - } - - { - // reaction 603: I-C4H7O => H + I-C3H5CHO - const amrex::Real k_f = 50000000000000 * exp(-(14643.0765974182) * invT); - const amrex::Real qf = k_f * (sc[88]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[86] += qdot; - wdot[88] -= qdot; - } - - { - // reaction 604: I-C4H7O + O2 => HO2 + I-C3H5CHO - const amrex::Real k_f = 30000 * exp(-(829.874732245195) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[88]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[86] += qdot; - wdot[88] -= qdot; - } - - { - // reaction 605: I-C4H7 => A-C3H4 + CH3 - const amrex::Real k_f = - 1.23e+47 * exp((-9.74) * logT - (37368.4066433259) * invT); - const amrex::Real qf = k_f * (sc[84]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[41] += qdot; - wdot[84] -= qdot; - } - - { - // reaction 606: HO2 + I-C4H7 => I-C4H7O + OH - const amrex::Real k_f = 31000000; - const amrex::Real qf = k_f * (sc[7] * sc[84]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[84] -= qdot; - wdot[88] += qdot; - } - - { - // reaction 607: I-C4H7 + O => I-C4H7O - const amrex::Real k_f = 60300000; - const amrex::Real qf = k_f * (sc[2] * sc[84]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[84] -= qdot; - wdot[88] += qdot; - } - - { - // reaction 608: I-C4H7 + O2 => I-C3H5CHO + OH - const amrex::Real k_f = - 24700000 * exp((-0.45) * logT - (11584.5659599904) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[84]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[84] -= qdot; - wdot[86] += qdot; - } - - { - // reaction 609: I-C4H7 + O2 => CH2CO + CH2O + CH3 - const amrex::Real k_f = - 7140000000 * exp((-1.21) * logT - (10592.3283705233) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[84]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[15] += qdot; - wdot[18] += qdot; - wdot[84] -= qdot; - } - - { - // reaction 610: I-C4H7 + O2 => A-C3H4 + CH2O + OH - const amrex::Real k_f = - 7.29e+23 * exp((-5.71) * logT - (10794.3799261772) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[84]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[15] += qdot; - wdot[41] += qdot; - wdot[84] -= qdot; - } - - { - // reaction 611: CH3O2 + I-C4H7 => CH3O + I-C4H7O - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[84]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[26] -= qdot; - wdot[84] -= qdot; - wdot[88] += qdot; - } - - { - // reaction 612: H + I-C3H5CHO => CO + H2 + T-C3H5 - const amrex::Real k_f = 2600000 * exp(-(1308.55455342528) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[86]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[52] += qdot; - wdot[86] -= qdot; - } - - { - // reaction 613: I-C3H5CHO + O => CO + OH + T-C3H5 - const amrex::Real k_f = 7180000 * exp(-(698.77672646975) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[86]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[52] += qdot; - wdot[86] -= qdot; - } - - { - // reaction 614: I-C3H5CHO + OH => CO + H2O + T-C3H5 - const amrex::Real k_f = - 26900 * exp((0.76) * logT - (-170.786704207464) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[86]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[52] += qdot; - wdot[86] -= qdot; - } - - { - // reaction 615: HO2 + I-C3H5CHO => CO + H2O2 + T-C3H5 - const amrex::Real k_f = 1000000 * exp(-(5997.95014739293) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[86]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[9] += qdot; - wdot[52] += qdot; - wdot[86] -= qdot; - } - - { - // reaction 616: CH3 + I-C3H5CHO => CH4 + CO + T-C3H5 - const amrex::Real k_f = 3980000 * exp(-(4377.88938133456) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[86]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[52] += qdot; - wdot[86] -= qdot; - } - - { - // reaction 617: I-C3H7 => C2H4 + CH3 - const amrex::Real k_f = - 9.77e-09 * exp((5.36) * logT - (8569.3571166551) * invT); - const amrex::Real qf = k_f * (sc[78]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[28] += qdot; - wdot[78] -= qdot; - } - - { - // reaction 618: I-C3H7 => C3H6 + H - const amrex::Real k_f = - 9.88e+18 * exp((-1.59) * logT - (20304.2640877213) * invT); - const amrex::Real qf = k_f * (sc[78]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[38] += qdot; - wdot[78] -= qdot; - } - - { - // reaction 619: C3H6 + H => I-C3H7 - const amrex::Real k_f = - 17300000 * exp((0.03) * logT - (904.441377784139) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[38]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[38] -= qdot; - wdot[78] += qdot; - } - - { - // reaction 620: C2H4 + CH3 => I-C3H7 - const amrex::Real k_f = 410000 * exp(-(3624.98667029085) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[28]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[28] -= qdot; - wdot[78] += qdot; - } - - { - // reaction 621: I-C3H7 + O2 => C3H6 + HO2 - const amrex::Real k_f = - 765000 * exp((-0.06) * logT - (2589.44728673127) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[78]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[38] += qdot; - wdot[78] -= qdot; - } - - { - // reaction 622: CH3COCH3 + H => CH2CO + CH3 + H2 - const amrex::Real k_f = 56.3 * exp((2) * logT - (3875.15077136235) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[83]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[14] += qdot; - wdot[18] += qdot; - wdot[83] -= qdot; - } - - { - // reaction 623: CH3COCH3 + O => CH2CO + CH3 + OH - const amrex::Real k_f = 113000000 * exp(-(3949.72244906795) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[83]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[14] += qdot; - wdot[18] += qdot; - wdot[83] -= qdot; - } - - { - // reaction 624: CH3COCH3 + OH => CH2CO + CH3 + H2O - const amrex::Real k_f = - 10500 * exp((0.97) * logT - (798.60484863209) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[83]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[14] += qdot; - wdot[18] += qdot; - wdot[83] -= qdot; - } - - { - // reaction 625: CH3COCH3 + HO2 => CH2CO + CH3 + H2O2 - const amrex::Real k_f = 17000000 * exp(-(10296.4570996968) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[83]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[14] += qdot; - wdot[18] += qdot; - wdot[83] -= qdot; - } - - { - // reaction 626: C5H4CH2 + H <=> A1 + H - const amrex::Real k_f = - 1500000 * exp((0.5) * logT - (1006.67487560903) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[89]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[60] + g_RT[89])) * (sc[0] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[0] += qdot; - wdot[60] += qdot; - wdot[89] -= qdot; - } - - { - // reaction 627: C2H2 + N-C4H5 <=> C5H4CH2 + H - const amrex::Real k_f = - 4620000000 * exp((-0.89) * logT - (4600.39166228677) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[58]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[58] - g_RT[89])) * - (sc[0] * sc[89]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[58] -= qdot; - wdot[89] += qdot; - } - - { - // reaction 628: C2H2 + I-C4H5 <=> C5H4CH2 + H - const amrex::Real k_f = - 6.8e+18 * exp((-3.45) * logT - (10233.9173324706) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[59]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[59] - g_RT[89])) * - (sc[0] * sc[89]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[59] -= qdot; - wdot[89] += qdot; - } - - { - // reaction 629: C5H4CH2 <=> A1 - const amrex::Real k_f = - 1.45e+45 * exp((-8.9) * logT - (48813.4608148887) * invT); - const amrex::Real qf = k_f * (sc[89]); - const amrex::Real qr = k_f * exp(-(-g_RT[60] + g_RT[89])) * (sc[60]); - const amrex::Real qdot = qf - qr; - wdot[60] += qdot; - wdot[89] -= qdot; - } - - { - // reaction 630: C5H4CH2 <=> A1- + H - const amrex::Real k_f = - 2.24e+68 * exp((-14.65) * logT - (71746.8608877733) * invT); - const amrex::Real qf = k_f * (sc[89]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[89] - g_RT[90])) * - (refCinv) * (sc[0] * sc[90]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[89] -= qdot; - wdot[90] += qdot; - } - - { - // reaction 631: C2H2 + N-C4H3 <=> A1- - const amrex::Real k_f = - 9.6e+64 * exp((-17.77) * logT - (15750.7772508542) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[43] - g_RT[90])) * (refC) * (sc[90]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[43] -= qdot; - wdot[90] += qdot; - } - - { - // reaction 632: C2H2 + N-C4H5 <=> A1 + H - const amrex::Real k_f = - 13800000000 * exp((-1) * logT - (4478.91515916151) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[58]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[58] - g_RT[60])) * - (sc[0] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[58] -= qdot; - wdot[60] += qdot; - } - - { - // reaction 633: C2H2 + I-C4H5 <=> A1 + H - const amrex::Real k_f = - 1.67e+17 * exp((-3.3) * logT - (12559.9709519863) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[59]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[59] - g_RT[60])) * - (sc[0] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[59] -= qdot; - wdot[60] += qdot; - } - - { - // reaction 634: A-C3H5 + C3H3 => C5H4CH2 + 2 H - const amrex::Real k_f = - 2.16e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[45]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[39] -= qdot; - wdot[45] -= qdot; - wdot[89] += qdot; - } - - { - // reaction 635: 2 C3H3 <=> C5H4CH2 - const amrex::Real k_f = - 8.25e+40 * exp((-10.1) * logT - (8534.47916954817) * invT); - const amrex::Real qf = k_f * ((sc[39] * sc[39])); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[39] - g_RT[89])) * (refC) * (sc[89]); - const amrex::Real qdot = qf - qr; - wdot[39] -= 2.000000 * qdot; - wdot[89] += qdot; - } - - { - // reaction 636: 2 C3H3 <=> A1 - const amrex::Real k_f = - 1.07e+39 * exp((-9.57) * logT - (8562.14098966746) * invT); - const amrex::Real qf = k_f * ((sc[39] * sc[39])); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[39] - g_RT[60])) * (refC) * (sc[60]); - const amrex::Real qdot = qf - qr; - wdot[39] -= 2.000000 * qdot; - wdot[60] += qdot; - } - - { - // reaction 637: 2 C3H3 <=> A1- + H - const amrex::Real k_f = - 5.77e+31 * exp((-7) * logT - (15854.2134365104) * invT); - const amrex::Real qf = k_f * ((sc[39] * sc[39])); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + 2.000000 * g_RT[39] - g_RT[90])) * - (sc[0] * sc[90]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[39] -= 2.000000 * qdot; - wdot[90] += qdot; - } - - { - // reaction 638: A1- + C2H2 <=> A1C2H2 - const amrex::Real k_f = - 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[90]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[90] - g_RT[91])) * (refC) * (sc[91]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[90] -= qdot; - wdot[91] += qdot; - } - - { - // reaction 639: A1- + C2H3 <=> A1C2H3 - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[27] * sc[90]); - const amrex::Real qr = - k_f * exp(-(g_RT[27] + g_RT[90] - g_RT[92])) * (refC) * (sc[92]); - const amrex::Real qdot = qf - qr; - wdot[27] -= qdot; - wdot[90] -= qdot; - wdot[92] += qdot; - } - - { - // reaction 640: A1 + C2H3 <=> A1C2H3 + H - const amrex::Real k_f = - 18.7 * exp((1.47) * logT - (2784.2877475642) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[60]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[27] + g_RT[60] - g_RT[92])) * - (sc[0] * sc[92]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[27] -= qdot; - wdot[60] -= qdot; - wdot[92] += qdot; - } - - { - // reaction 641: A1- + C2H4 <=> A1 + C2H3 - const amrex::Real k_f = - 9.45e-09 * exp((4.47) * logT - (2250.28428614555) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[90]); - const amrex::Real qr = k_f * - exp(-(-g_RT[27] + g_RT[28] - g_RT[60] + g_RT[90])) * - (sc[27] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[27] += qdot; - wdot[28] -= qdot; - wdot[60] += qdot; - wdot[90] -= qdot; - } - - { - // reaction 642: A1C2H <=> A1C2H* + H - const amrex::Real k_f = - 4.3e+60 * exp((-12.48) * logT - (74519.1217570248) * invT); - const amrex::Real qf = k_f * (sc[93]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[93] - g_RT[94])) * - (refCinv) * (sc[0] * sc[94]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[93] -= qdot; - wdot[94] += qdot; - } - - { - // reaction 643: A1C2H + H <=> A1C2H* + H2 - const amrex::Real k_f = - 129 * exp((1.89) * logT - (8845.98035001461) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[93]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[93] - g_RT[94])) * (sc[4] * sc[94]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[93] -= qdot; - wdot[94] += qdot; - } - - { - // reaction 644: A1C2H + OH <=> A1C2H* + H2O - const amrex::Real k_f = - 0.0078 * exp((2.68) * logT - (369.235228534213) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[93]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[93] - g_RT[94])) * (sc[5] * sc[94]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[93] -= qdot; - wdot[94] += qdot; - } - - { - // reaction 645: A1C2H2 <=> A1C2H3* - const amrex::Real k_f = - 59000000000 * exp((0.54) * logT - (13872.1335689054) * invT); - const amrex::Real qf = k_f * (sc[91]); - const amrex::Real qr = k_f * exp(-(g_RT[91] - g_RT[95])) * (sc[95]); - const amrex::Real qdot = qf - qr; - wdot[91] -= qdot; - wdot[95] += qdot; - } - - { - // reaction 646: A1C2H2 <=> A1C2H + H - const amrex::Real k_f = - 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); - const amrex::Real qf = k_f * (sc[91]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[91] - g_RT[93])) * - (refCinv) * (sc[0] * sc[93]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[91] -= qdot; - wdot[93] += qdot; - } - - { - // reaction 647: A1C2H2 + H <=> A1C2H + H2 - const amrex::Real k_f = - 165000 * exp((0.49) * logT - (5349.68630983666) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[91]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[91] - g_RT[93])) * (sc[4] * sc[93]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[91] -= qdot; - wdot[93] += qdot; - } - - { - // reaction 648: A1C2H2 + OH <=> A1C2H + H2O - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[3] * sc[91]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[91] - g_RT[93])) * (sc[5] * sc[93]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[91] -= qdot; - wdot[93] += qdot; - } - - { - // reaction 649: A1C2H3 <=> A1C2H3* + H - const amrex::Real k_f = - 4.3e+60 * exp((-12.48) * logT - (74519.1217570248) * invT); - const amrex::Real qf = k_f * (sc[92]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[92] - g_RT[95])) * - (refCinv) * (sc[0] * sc[95]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[92] -= qdot; - wdot[95] += qdot; - } - - { - // reaction 650: A1C2H3 + H <=> A1C2H3* + H2 - const amrex::Real k_f = - 5.23 * exp((2.36) * logT - (8512.83078858526) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[92]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[92] - g_RT[95])) * (sc[4] * sc[95]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[92] -= qdot; - wdot[95] += qdot; - } - - { - // reaction 651: A1C2H3 + OH <=> A1C2H3* + H2O - const amrex::Real k_f = - 0.000134 * exp((3.33) * logT - (732.451985745402) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[92]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[92] - g_RT[95])) * (sc[5] * sc[95]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[92] -= qdot; - wdot[95] += qdot; - } - - { - // reaction 652: A1C2H3 <=> A1C2H2 + H - const amrex::Real k_f = - 301000000000000 * exp((0.34) * logT - (55985.2594464376) * invT); - const amrex::Real qf = k_f * (sc[92]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[91] + g_RT[92])) * - (refCinv) * (sc[0] * sc[91]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[91] += qdot; - wdot[92] -= qdot; - } - - { - // reaction 653: A1C2H3 + H <=> A1C2H2 + H2 - const amrex::Real k_f = - 0.0635 * exp((2.75) * logT - (5862.04139029239) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[92]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[91] + g_RT[92])) * (sc[4] * sc[91]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[91] += qdot; - wdot[92] -= qdot; - } - - { - // reaction 654: A1C2H3 + OH <=> A1C2H2 + H2O - const amrex::Real k_f = - 6.55e-08 * exp((4.2) * logT - (-432.977683591697) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[92]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[91] + g_RT[92])) * (sc[5] * sc[91]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[91] += qdot; - wdot[92] -= qdot; - } - - { - // reaction 655: A1C2H* + C2H2 <=> A2- - const amrex::Real k_f = - 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[94]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[94] - g_RT[96])) * (refC) * (sc[96]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[94] -= qdot; - wdot[96] += qdot; - } - - { - // reaction 656: A1C2H3* + C2H2 <=> A2 + H - const amrex::Real k_f = - 0.00302 * exp((2.55) * logT - (1600.817760758) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[95]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[95] - g_RT[97])) * - (sc[0] * sc[97]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[95] -= qdot; - wdot[97] += qdot; - } - - { - // reaction 657: A1C2H2 + C2H2 <=> A2 + H - const amrex::Real k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[91]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[91] - g_RT[97])) * - (sc[0] * sc[97]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[91] -= qdot; - wdot[97] += qdot; - } - - { - // reaction 658: A1C2H + C2H3 <=> A2 + H - const amrex::Real k_f = - 360000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[93]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[27] + g_RT[93] - g_RT[97])) * - (sc[0] * sc[97]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[27] -= qdot; - wdot[93] -= qdot; - wdot[97] += qdot; - } - - { - // reaction 659: A1C2H* + C2H4 <=> A2 + H - const amrex::Real k_f = - 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[94]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[28] + g_RT[94] - g_RT[97])) * - (sc[0] * sc[97]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[28] -= qdot; - wdot[94] -= qdot; - wdot[97] += qdot; - } - - { - // reaction 660: A1- + C4H4 <=> A2 + H - const amrex::Real k_f = - 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); - const amrex::Real qf = k_f * (sc[47] * sc[90]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[47] + g_RT[90] - g_RT[97])) * - (sc[0] * sc[97]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[47] -= qdot; - wdot[90] -= qdot; - wdot[97] += qdot; - } - - { - // reaction 661: A2 <=> A2- + H - const amrex::Real k_f = - 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[97]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[96] + g_RT[97])) * - (refCinv) * (sc[0] * sc[96]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[96] += qdot; - wdot[97] -= qdot; - } - - { - // reaction 662: A2 + H <=> A2- + H2 - const amrex::Real k_f = - 265 * exp((1.87) * logT - (8603.03237593075) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[97]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[96] + g_RT[97])) * (sc[4] * sc[96]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[96] += qdot; - wdot[97] -= qdot; - } - - { - // reaction 663: A2 + OH <=> A2- + H2O - const amrex::Real k_f = - 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[97]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[96] + g_RT[97])) * (sc[5] * sc[96]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[96] += qdot; - wdot[97] -= qdot; - } - - { - // reaction 664: A2 <=> A2* + H - const amrex::Real k_f = - 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[97]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[97] - g_RT[98])) * - (refCinv) * (sc[0] * sc[98]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[97] -= qdot; - wdot[98] += qdot; - } - - { - // reaction 665: A2 + H <=> A2* + H2 - const amrex::Real k_f = - 265 * exp((1.87) * logT - (8603.03237593075) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[97]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[97] - g_RT[98])) * (sc[4] * sc[98]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[97] -= qdot; - wdot[98] += qdot; - } - - { - // reaction 666: A2 + OH <=> A2* + H2O - const amrex::Real k_f = - 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[97]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[97] - g_RT[98])) * (sc[5] * sc[98]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[97] -= qdot; - wdot[98] += qdot; - } - - { - // reaction 667: A2- + C2H2 <=> A2C2H2A - const amrex::Real k_f = - 1.28 * exp((2.05) * logT - (971.796928502101) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[96]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[96] - g_RT[99])) * (refC) * (sc[99]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[96] -= qdot; - wdot[99] += qdot; - } - - { - // reaction 668: A2* + C2H2 <=> A2C2H2B - const amrex::Real k_f = - 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[98]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[98] - g_RT[100])) * (refC) * (sc[100]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[98] -= qdot; - wdot[100] += qdot; - } - - { - // reaction 669: A2- + C2H3 <=> A2C2H2A + H - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[27] * sc[96]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[27] + g_RT[96] - g_RT[99])) * - (sc[0] * sc[99]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[27] -= qdot; - wdot[96] -= qdot; - wdot[99] += qdot; - } - - { - // reaction 670: A2* + C2H3 <=> A2C2H2B + H - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[27] * sc[98]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[27] + g_RT[98] - g_RT[100])) * - (sc[0] * sc[100]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[27] -= qdot; - wdot[98] -= qdot; - wdot[100] += qdot; - } - - { - // reaction 671: A2 + C2H3 <=> A2C2H2A + H2 - const amrex::Real k_f = - 720000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[97]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[27] + g_RT[97] - g_RT[99])) * - (sc[4] * sc[99]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[27] -= qdot; - wdot[97] -= qdot; - wdot[99] += qdot; - } - - { - // reaction 672: A2 + C2H3 <=> A2C2H2B + H2 - const amrex::Real k_f = - 720000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[97]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[27] + g_RT[97] - g_RT[100])) * - (sc[4] * sc[100]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[27] -= qdot; - wdot[97] -= qdot; - wdot[100] += qdot; - } - - { - // reaction 673: A2- + C2H4 <=> A2C2H2A + H2 - const amrex::Real k_f = - 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[96]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[28] + g_RT[96] - g_RT[99])) * - (sc[4] * sc[99]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[28] -= qdot; - wdot[96] -= qdot; - wdot[99] += qdot; - } - - { - // reaction 674: A2* + C2H4 <=> A2C2H2B + H2 - const amrex::Real k_f = - 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[98]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[28] + g_RT[98] - g_RT[100])) * - (sc[4] * sc[100]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[28] -= qdot; - wdot[98] -= qdot; - wdot[100] += qdot; - } - - { - // reaction 675: A2C2H2A <=> A2C2HA + H - const amrex::Real k_f = - 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); - const amrex::Real qf = k_f * (sc[99]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[99] - g_RT[101])) * - (refCinv) * (sc[0] * sc[101]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[99] -= qdot; - wdot[101] += qdot; - } - - { - // reaction 676: A2C2H2A + H <=> A2C2HA + H2 - const amrex::Real k_f = - 165000 * exp((0.49) * logT - (5349.68630983666) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[99]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[99] - g_RT[101])) * - (sc[4] * sc[101]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[99] -= qdot; - wdot[101] += qdot; - } - - { - // reaction 677: A2C2H2A + OH <=> A2C2HA + H2O - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[3] * sc[99]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[99] - g_RT[101])) * - (sc[5] * sc[101]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[99] -= qdot; - wdot[101] += qdot; - } - - { - // reaction 678: A2C2H2B <=> A2C2HB + H - const amrex::Real k_f = - 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); - const amrex::Real qf = k_f * (sc[100]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[100] - g_RT[102])) * - (refCinv) * (sc[0] * sc[102]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[100] -= qdot; - wdot[102] += qdot; - } - - { - // reaction 679: A2C2H2B + H <=> A2C2HB + H2 - const amrex::Real k_f = - 165000 * exp((0.49) * logT - (5349.68630983666) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[100]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[100] - g_RT[102])) * - (sc[4] * sc[102]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[100] -= qdot; - wdot[102] += qdot; - } - - { - // reaction 680: A2C2H2B + OH <=> A2C2HB + H2O - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[3] * sc[100]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[100] - g_RT[102])) * - (sc[5] * sc[102]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[100] -= qdot; - wdot[102] += qdot; - } - - { - // reaction 681: A2C2HA <=> A2C2HA* + H - const amrex::Real k_f = - 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[101]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[101] - g_RT[103])) * - (refCinv) * (sc[0] * sc[103]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[101] -= qdot; - wdot[103] += qdot; - } - - { - // reaction 682: A2C2HA + H <=> A2C2HA* + H2 - const amrex::Real k_f = - 132 * exp((1.88) * logT - (8464.71824316767) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[101]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[101] - g_RT[103])) * - (sc[4] * sc[103]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[101] -= qdot; - wdot[103] += qdot; - } - - { - // reaction 683: A2C2HA + OH <=> A2C2HA* + H2O - const amrex::Real k_f = - 6.72e-05 * exp((3.33) * logT - (732.451985745402) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[101]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[101] - g_RT[103])) * - (sc[5] * sc[103]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[101] -= qdot; - wdot[103] += qdot; - } - - { - // reaction 684: A2C2HB <=> A2C2HB* + H - const amrex::Real k_f = - 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[102]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[102] - g_RT[104])) * - (refCinv) * (sc[0] * sc[104]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[102] -= qdot; - wdot[104] += qdot; - } - - { - // reaction 685: A2C2HB + H <=> A2C2HB* + H2 - const amrex::Real k_f = - 132 * exp((1.88) * logT - (8464.71824316767) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[102]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[102] - g_RT[104])) * - (sc[4] * sc[104]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[102] -= qdot; - wdot[104] += qdot; - } - - { - // reaction 686: A2C2HB + OH <=> A2C2HB* + H2O - const amrex::Real k_f = - 6.72e-05 * exp((3.33) * logT - (732.451985745402) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[102]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[102] - g_RT[104])) * - (sc[5] * sc[104]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[102] -= qdot; - wdot[104] += qdot; - } - - { - // reaction 687: A2C2H2A <=> A2R5 + H - const amrex::Real k_f = - 288000000000 * exp((0.23) * logT - (8568.15442882383) * invT); - const amrex::Real qf = k_f * (sc[99]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[99] - g_RT[105])) * - (refCinv) * (sc[0] * sc[105]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[99] -= qdot; - wdot[105] += qdot; - } - - { - // reaction 688: A2C2HA + H <=> A2R5 + H - const amrex::Real k_f = 3520000 * exp(-(6723.18600615069) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[101]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[0] + g_RT[101] - g_RT[105])) * - (sc[0] * sc[105]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[0] += qdot; - wdot[101] -= qdot; - wdot[105] += qdot; - } - - { - // reaction 689: A2R5 <=> A2R5- + H - const amrex::Real k_f = - 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[105]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[105] - g_RT[106])) * - (refCinv) * (sc[0] * sc[106]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[105] -= qdot; - wdot[106] += qdot; - } - - { - // reaction 690: A2R5 + H <=> A2R5- + H2 - const amrex::Real k_f = - 265 * exp((1.87) * logT - (8603.03237593075) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[105]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[105] - g_RT[106])) * - (sc[4] * sc[106]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[105] -= qdot; - wdot[106] += qdot; - } - - { - // reaction 691: A2R5 + OH <=> A2R5- + H2O - const amrex::Real k_f = - 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[105]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[105] - g_RT[106])) * - (sc[5] * sc[106]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[105] -= qdot; - wdot[106] += qdot; - } - - { - // reaction 692: A2R5- + C2H2 <=> A2R5C2H2 - const amrex::Real k_f = - 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[106]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[106] - g_RT[107])) * (refC) * (sc[107]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[106] -= qdot; - wdot[107] += qdot; - } - - { - // reaction 693: A2R5- + C2H3 <=> A2R5C2H2 + H - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[27] * sc[106]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[27] + g_RT[106] - g_RT[107])) * - (sc[0] * sc[107]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[27] -= qdot; - wdot[106] -= qdot; - wdot[107] += qdot; - } - - { - // reaction 694: A2R5 + C2H3 <=> A2R5C2H2 + H2 - const amrex::Real k_f = - 360000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[105]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[27] + g_RT[105] - g_RT[107])) * - (sc[4] * sc[107]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[27] -= qdot; - wdot[105] -= qdot; - wdot[107] += qdot; - } - - { - // reaction 695: A2R5- + C2H4 <=> A2R5C2H2 + H2 - const amrex::Real k_f = - 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[106]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[28] + g_RT[106] - g_RT[107])) * - (sc[4] * sc[107]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[28] -= qdot; - wdot[106] -= qdot; - wdot[107] += qdot; - } - - { - // reaction 696: A2R5C2H <=> A2R5C2H* + H - const amrex::Real k_f = - 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[108]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[108] - g_RT[109])) * - (refCinv) * (sc[0] * sc[109]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[108] -= qdot; - wdot[109] += qdot; - } - - { - // reaction 697: A2R5C2H + H <=> A2R5C2H* + H2 - const amrex::Real k_f = - 132 * exp((1.88) * logT - (8464.71824316767) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[108]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[108] - g_RT[109])) * - (sc[4] * sc[109]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[108] -= qdot; - wdot[109] += qdot; - } - - { - // reaction 698: A2R5C2H + OH <=> A2R5C2H* + H2O - const amrex::Real k_f = - 6.72e-05 * exp((3.33) * logT - (732.451985745402) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[108]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[108] - g_RT[109])) * - (sc[5] * sc[109]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[108] -= qdot; - wdot[109] += qdot; - } - - { - // reaction 699: A2R5C2H2 <=> A2R5C2H + H - const amrex::Real k_f = - 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); - const amrex::Real qf = k_f * (sc[107]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[107] - g_RT[108])) * - (refCinv) * (sc[0] * sc[108]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[107] -= qdot; - wdot[108] += qdot; - } - - { - // reaction 700: A2R5C2H2 + H <=> A2R5C2H + H2 - const amrex::Real k_f = - 165000 * exp((0.49) * logT - (5349.68630983666) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[107]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[107] - g_RT[108])) * - (sc[4] * sc[108]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[107] -= qdot; - wdot[108] += qdot; - } - - { - // reaction 701: A2R5C2H2 + OH <=> A2R5C2H + H2O - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[3] * sc[107]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[107] - g_RT[108])) * - (sc[5] * sc[108]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[107] -= qdot; - wdot[108] += qdot; - } - - { - // reaction 702: A1 + A1- <=> H + P2 - const amrex::Real k_f = 955000 * exp(-(1090.86302379816) * invT); - const amrex::Real qf = k_f * (sc[60] * sc[90]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[60] + g_RT[90] - g_RT[110])) * - (sc[0] * sc[110]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[60] -= qdot; - wdot[90] -= qdot; - wdot[110] += qdot; - } - - { - // reaction 703: 2 A1- <=> P2 - const amrex::Real k_f = 13900000 * exp(-(56.5263280698442) * invT); - const amrex::Real qf = k_f * ((sc[90] * sc[90])); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[90] - g_RT[110])) * (refC) * (sc[110]); - const amrex::Real qdot = qf - qr; - wdot[90] -= 2.000000 * qdot; - wdot[110] += qdot; - } - - { - // reaction 704: P2 <=> H + P2- - const amrex::Real k_f = - 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[110]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[110] - g_RT[111])) * - (refCinv) * (sc[0] * sc[111]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[110] -= qdot; - wdot[111] += qdot; - } - - { - // reaction 705: H + P2 <=> H2 + P2- - const amrex::Real k_f = 401 * exp((1.8) * logT - (8228.98639607145) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[110]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[110] - g_RT[111])) * - (sc[4] * sc[111]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[110] -= qdot; - wdot[111] += qdot; - } - - { - // reaction 706: OH + P2 <=> H2O + P2- - const amrex::Real k_f = - 0.000269 * exp((3.33) * logT - (732.451985745402) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[110]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[110] - g_RT[111])) * - (sc[5] * sc[111]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[110] -= qdot; - wdot[111] += qdot; - } - - { - // reaction 707: A2C2HA* + C2H2 <=> A3- - const amrex::Real k_f = - 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[103]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[103] - g_RT[112])) * (refC) * (sc[112]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[103] -= qdot; - wdot[112] += qdot; - } - - { - // reaction 708: A2C2HB* + C2H2 <=> A3- - const amrex::Real k_f = - 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[104]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[104] - g_RT[112])) * (refC) * (sc[112]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[104] -= qdot; - wdot[112] += qdot; - } - - { - // reaction 709: A2C2H2A + C2H2 <=> A3 + H - const amrex::Real k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[99]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[99] - g_RT[113])) * - (sc[0] * sc[113]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[99] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 710: A2C2H2B + C2H2 <=> A3 + H - const amrex::Real k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[100]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[100] - g_RT[113])) * - (sc[0] * sc[113]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[100] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 711: C2H2 + P2- <=> A3 + H - const amrex::Real k_f = - 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[111]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[111] - g_RT[113])) * - (sc[0] * sc[113]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[111] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 712: A2C2HA* + C2H3 <=> A3 - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[27] * sc[103]); - const amrex::Real qr = - k_f * exp(-(g_RT[27] + g_RT[103] - g_RT[113])) * (refC) * (sc[113]); - const amrex::Real qdot = qf - qr; - wdot[27] -= qdot; - wdot[103] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 713: A2C2HB* + C2H3 <=> A3 - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[27] * sc[104]); - const amrex::Real qr = - k_f * exp(-(g_RT[27] + g_RT[104] - g_RT[113])) * (refC) * (sc[113]); - const amrex::Real qdot = qf - qr; - wdot[27] -= qdot; - wdot[104] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 714: A2C2HA + C2H3 <=> A3 + H - const amrex::Real k_f = - 180000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[101]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[27] + g_RT[101] - g_RT[113])) * - (sc[0] * sc[113]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[27] -= qdot; - wdot[101] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 715: A2C2HB + C2H3 <=> A3 + H - const amrex::Real k_f = - 180000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[102]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[27] + g_RT[102] - g_RT[113])) * - (sc[0] * sc[113]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[27] -= qdot; - wdot[102] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 716: A2C2HA* + C2H4 <=> A3 + H - const amrex::Real k_f = - 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[103]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[28] + g_RT[103] - g_RT[113])) * - (sc[0] * sc[113]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[28] -= qdot; - wdot[103] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 717: A2C2HB* + C2H4 <=> A3 + H - const amrex::Real k_f = - 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[104]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[28] + g_RT[104] - g_RT[113])) * - (sc[0] * sc[113]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[28] -= qdot; - wdot[104] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 718: A2- + C4H4 <=> A3 + H - const amrex::Real k_f = - 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); - const amrex::Real qf = k_f * (sc[47] * sc[96]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[47] + g_RT[96] - g_RT[113])) * - (sc[0] * sc[113]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[47] -= qdot; - wdot[96] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 719: A2* + C4H4 <=> A3 + H - const amrex::Real k_f = - 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); - const amrex::Real qf = k_f * (sc[47] * sc[98]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[47] + g_RT[98] - g_RT[113])) * - (sc[0] * sc[113]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[47] -= qdot; - wdot[98] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 720: A1- + A1C2H <=> A3 + H - const amrex::Real k_f = 318000 * exp(-(1090.86302379816) * invT); - const amrex::Real qf = k_f * (sc[90] * sc[93]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[90] + g_RT[93] - g_RT[113])) * - (sc[0] * sc[113]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[90] -= qdot; - wdot[93] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 721: A1 + A1C2H* <=> A3 + H - const amrex::Real k_f = 239000 * exp(-(1090.86302379816) * invT); - const amrex::Real qf = k_f * (sc[60] * sc[94]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[60] + g_RT[94] - g_RT[113])) * - (sc[0] * sc[113]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[60] -= qdot; - wdot[94] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 722: A1- + A1C2H* <=> A3 - const amrex::Real k_f = 13900000 * exp(-(56.5263280698442) * invT); - const amrex::Real qf = k_f * (sc[90] * sc[94]); - const amrex::Real qr = - k_f * exp(-(g_RT[90] + g_RT[94] - g_RT[113])) * (refC) * (sc[113]); - const amrex::Real qdot = qf - qr; - wdot[90] -= qdot; - wdot[94] -= qdot; - wdot[113] += qdot; - } - - { - // reaction 723: A3 <=> A3- + H - const amrex::Real k_f = - 4.3e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[113]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[112] + g_RT[113])) * - (refCinv) * (sc[0] * sc[112]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[112] += qdot; - wdot[113] -= qdot; - } - - { - // reaction 724: A3 + H <=> A3- + H2 - const amrex::Real k_f = 200 * exp((1.8) * logT - (8228.98639607145) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[113]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] - g_RT[112] + g_RT[113])) * - (sc[4] * sc[112]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[112] += qdot; - wdot[113] -= qdot; - } - - { - // reaction 725: A3 + OH <=> A3- + H2O - const amrex::Real k_f = - 0.000134 * exp((3.33) * logT - (732.451985745402) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[113]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] - g_RT[112] + g_RT[113])) * - (sc[5] * sc[112]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[112] += qdot; - wdot[113] -= qdot; - } - - { - // reaction 726: A3 <=> A3* + H - const amrex::Real k_f = - 4.3e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[113]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[113] - g_RT[114])) * - (refCinv) * (sc[0] * sc[114]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[113] -= qdot; - wdot[114] += qdot; - } - - { - // reaction 727: A3 + H <=> A3* + H2 - const amrex::Real k_f = - 265 * exp((1.87) * logT - (8603.03237593075) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[113]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[113] - g_RT[114])) * - (sc[4] * sc[114]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[113] -= qdot; - wdot[114] += qdot; - } - - { - // reaction 728: A3 + OH <=> A3* + H2O - const amrex::Real k_f = - 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[113]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[113] - g_RT[114])) * - (sc[5] * sc[114]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[113] -= qdot; - wdot[114] += qdot; - } - - { - // reaction 729: A3- <=> A2R5- + C2H2 - const amrex::Real k_f = - 130000000000 * exp((1.08) * logT - (35426.0205063197) * invT); - const amrex::Real qf = k_f * (sc[112]); - const amrex::Real qr = k_f * exp(-(-g_RT[19] - g_RT[106] + g_RT[112])) * - (refCinv) * (sc[19] * sc[106]); - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[106] += qdot; - wdot[112] -= qdot; - } - - { - // reaction 730: A2R5C2H* + C2H2 <=> A3R5- - const amrex::Real k_f = - 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[109]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[109] - g_RT[115])) * (refC) * (sc[115]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[109] -= qdot; - wdot[115] += qdot; - } - - { - // reaction 731: A2R5C2H2 + C2H2 <=> A3R5 + H - const amrex::Real k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[107]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[107] - g_RT[116])) * - (sc[0] * sc[116]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[107] -= qdot; - wdot[116] += qdot; - } - - { - // reaction 732: A3* + C2H2 <=> A3R5 + H - const amrex::Real k_f = - 1.28 * exp((2.05) * logT - (971.796928502101) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[114]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[114] - g_RT[116])) * - (sc[0] * sc[116]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[114] -= qdot; - wdot[116] += qdot; - } - - { - // reaction 733: A3* + C2H3 <=> A3R5 + H2 - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[27] * sc[114]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[27] + g_RT[114] - g_RT[116])) * - (sc[4] * sc[116]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[27] -= qdot; - wdot[114] -= qdot; - wdot[116] += qdot; - } - - { - // reaction 734: A2R5- + C4H4 <=> A3R5 + H - const amrex::Real k_f = - 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); - const amrex::Real qf = k_f * (sc[47] * sc[106]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[47] + g_RT[106] - g_RT[116])) * - (sc[0] * sc[116]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[47] -= qdot; - wdot[106] -= qdot; - wdot[116] += qdot; - } - - { - // reaction 735: A3R5 <=> A3R5- + H - const amrex::Real k_f = - 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[116]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[115] + g_RT[116])) * - (refCinv) * (sc[0] * sc[115]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[115] += qdot; - wdot[116] -= qdot; - } - - { - // reaction 736: A3R5 + H <=> A3R5- + H2 - const amrex::Real k_f = - 265 * exp((1.87) * logT - (8603.03237593075) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[116]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] - g_RT[115] + g_RT[116])) * - (sc[4] * sc[115]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[115] += qdot; - wdot[116] -= qdot; - } - - { - // reaction 737: A3R5 + OH <=> A3R5- + H2O - const amrex::Real k_f = - 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[116]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] - g_RT[115] + g_RT[116])) * - (sc[5] * sc[115]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[115] += qdot; - wdot[116] -= qdot; - } - - { - // reaction 738: A3- + C2H2 <=> A4 + H - const amrex::Real k_f = - 1.28 * exp((2.05) * logT - (971.796928502101) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[112]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[112] - g_RT[117])) * - (sc[0] * sc[117]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[112] -= qdot; - wdot[117] += qdot; - } - - { - // reaction 739: A4 <=> A4- + H - const amrex::Real k_f = - 1.72e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[117]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[117] - g_RT[118])) * - (refCinv) * (sc[0] * sc[118]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[117] -= qdot; - wdot[118] += qdot; - } - - { - // reaction 740: A4 + H <=> A4- + H2 - const amrex::Real k_f = - 530 * exp((1.87) * logT - (8603.03237593075) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[117]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[117] - g_RT[118])) * - (sc[4] * sc[118]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[117] -= qdot; - wdot[118] += qdot; - } - - { - // reaction 741: A4 + OH <=> A4- + H2O - const amrex::Real k_f = - 0.00193 * exp((3.02) * logT - (2200.96905289668) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[117]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[117] - g_RT[118])) * - (sc[5] * sc[118]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[117] -= qdot; - wdot[118] += qdot; - } - - { - // reaction 742: A4- + C2H2 <=> A4R5 + H - const amrex::Real k_f = - 1.28 * exp((2.05) * logT - (971.796928502101) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[118]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[118] - g_RT[119])) * - (sc[0] * sc[119]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[118] -= qdot; - wdot[119] += qdot; - } - - { - // reaction 743: A3R5- + C2H2 <=> A4R5 + H - const amrex::Real k_f = - 1.28 * exp((2.05) * logT - (971.796928502101) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[115]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] + g_RT[115] - g_RT[119])) * - (sc[0] * sc[119]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[115] -= qdot; - wdot[119] += qdot; - } - - { - // reaction 744: A1- + A2 => FLTN + H + H2 - const amrex::Real k_f = 637000 * exp(-(1090.86302379816) * invT); - const amrex::Real qf = k_f * (sc[90] * sc[97]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] += qdot; - wdot[90] -= qdot; - wdot[97] -= qdot; - wdot[120] += qdot; - } - - { - // reaction 745: A1 + A2- => FLTN + H + H2 - const amrex::Real k_f = 955000 * exp(-(1090.86302379816) * invT); - const amrex::Real qf = k_f * (sc[60] * sc[96]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] += qdot; - wdot[60] -= qdot; - wdot[96] -= qdot; - wdot[120] += qdot; - } - - { - // reaction 746: A1- + A2- => FLTN + H2 - const amrex::Real k_f = 13900000 * exp(-(56.5263280698442) * invT); - const amrex::Real qf = k_f * (sc[90] * sc[96]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[90] -= qdot; - wdot[96] -= qdot; - wdot[120] += qdot; - } - - { - // reaction 747: C5H6 <=> C5H5 + H - const amrex::Real k_f = - 1.73e+68 * exp((-15.16) * logT - (58560.2744791936) * invT); - const amrex::Real qf = k_f * (sc[121]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[121] - g_RT[122])) * - (refCinv) * (sc[0] * sc[122]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[121] -= qdot; - wdot[122] += qdot; - } - - { - // reaction 748: C5H6 + H <=> C5H5 + H2 - const amrex::Real k_f = 28000000 * exp(-(1136.56516138654) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[121]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[121] - g_RT[122])) * - (sc[4] * sc[122]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[121] -= qdot; - wdot[122] += qdot; - } - - { - // reaction 749: C5H6 + H <=> A-C3H5 + C2H2 - const amrex::Real k_f = 330000000 * exp(-(6212.03361352623) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[121]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[19] - g_RT[45] + g_RT[121])) * - (sc[19] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[19] += qdot; - wdot[45] += qdot; - wdot[121] -= qdot; - } - - { - // reaction 750: C5H6 + H => C2H2 + S-C3H5 - const amrex::Real k_f = 330000000 * exp(-(6212.03361352623) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[121]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[19] += qdot; - wdot[42] += qdot; - wdot[121] -= qdot; - } - - { - // reaction 751: C5H6 + O <=> C5H5 + OH - const amrex::Real k_f = - 0.0477 * exp((2.71) * logT - (556.859562379503) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[121]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[3] + g_RT[121] - g_RT[122])) * - (sc[3] * sc[122]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[121] -= qdot; - wdot[122] += qdot; - } - - { - // reaction 752: C5H6 + OH <=> C5H5 + H2O - const amrex::Real k_f = 3.08 * exp((2) * logT); - const amrex::Real qf = k_f * (sc[3] * sc[121]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[121] - g_RT[122])) * - (sc[5] * sc[122]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[121] -= qdot; - wdot[122] += qdot; - } - - { - // reaction 753: C5H6 + O2 <=> C5H5 + HO2 - const amrex::Real k_f = 100000000 * exp(-(18695.0275121444) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[121]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[7] + g_RT[121] - g_RT[122])) * - (sc[7] * sc[122]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[121] -= qdot; - wdot[122] += qdot; - } - - { - // reaction 754: C5H6 + HO2 <=> C5H5 + H2O2 - const amrex::Real k_f = - 0.011 * exp((2.6) * logT - (6491.06222254829) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[121]); - const amrex::Real qr = k_f * - exp(-(g_RT[7] - g_RT[8] + g_RT[121] - g_RT[122])) * - (sc[8] * sc[122]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[121] -= qdot; - wdot[122] += qdot; - } - - { - // reaction 755: C5H6 + CH3 <=> C5H5 + CH4 - const amrex::Real k_f = 1.8e-07 * exp((4) * logT); - const amrex::Real qf = k_f * (sc[14] * sc[121]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[121] - g_RT[122])) * - (sc[25] * sc[122]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[121] -= qdot; - wdot[122] += qdot; - } - - { - // reaction 756: C2H3 + C5H6 <=> C2H4 + C5H5 - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[27] * sc[121]); - const amrex::Real qr = k_f * - exp(-(g_RT[27] - g_RT[28] + g_RT[121] - g_RT[122])) * - (sc[28] * sc[122]); - const amrex::Real qdot = qf - qr; - wdot[27] -= qdot; - wdot[28] += qdot; - wdot[121] -= qdot; - wdot[122] += qdot; - } - - { - // reaction 757: C5H6 + N-C4H5 <=> C4H6 + C5H5 - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[58] * sc[121]); - const amrex::Real qr = - k_f * exp(-(-g_RT[57] + g_RT[58] + g_RT[121] - g_RT[122])) * - (sc[57] * sc[122]); - const amrex::Real qdot = qf - qr; - wdot[57] += qdot; - wdot[58] -= qdot; - wdot[121] -= qdot; - wdot[122] += qdot; - } - - { - // reaction 758: C5H6 + O <=> H + T-C5H5O - const amrex::Real k_f = - 7660 * exp((0.88) * logT - (573.697192017329) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[121]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[2] + g_RT[121] - g_RT[123])) * - (sc[0] * sc[123]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[121] -= qdot; - wdot[123] += qdot; - } - - { - // reaction 759: C5H6 + O => C2H2 + C2H4 + CO - const amrex::Real k_f = - 389 * exp((1.36) * logT - (446.207249735703) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[121]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[19] += qdot; - wdot[28] += qdot; - wdot[121] -= qdot; - } - - { - // reaction 760: C5H6 + OH => C4H6 + HCO - const amrex::Real k_f = - 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[121]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[57] += qdot; - wdot[121] -= qdot; - } - - { - // reaction 761: C5H6 + OH => C2H2 + C2H4 + HCO - const amrex::Real k_f = - 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[121]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[19] += qdot; - wdot[28] += qdot; - wdot[121] -= qdot; - } - - { - // reaction 762: C2H2 + C3H3 <=> C5H5 - const amrex::Real k_f = - 6.87e+49 * exp((-12.5) * logT - (21167.8140792422) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[39]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[39] - g_RT[122])) * (refC) * (sc[122]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[39] -= qdot; - wdot[122] += qdot; - } - - { - // reaction 763: 2 C5H5 => A2 + 2 H - const amrex::Real k_f = - 6.39e+23 * exp((-4.03) * logT - (17716.0144566547) * invT); - const amrex::Real qf = k_f * ((sc[122] * sc[122])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[97] += qdot; - wdot[122] -= 2.000000 * qdot; - } - - { - // reaction 764: C5H5 + CH3 => C5H4CH2 + 2 H - const amrex::Real k_f = - 4.91e+25 * exp((-4.85) * logT - (12466.1562689804) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[122]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[14] -= qdot; - wdot[89] += qdot; - wdot[122] -= qdot; - } - - { - // reaction 765: C5H5 + O <=> C5H4O + H - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[2] * sc[122]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[2] + g_RT[122] - g_RT[124])) * - (sc[0] * sc[124]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[122] -= qdot; - wdot[124] += qdot; - } - - { - // reaction 766: C5H5 + O2 <=> C5H4O + OH - const amrex::Real k_f = - 43.4 * exp((1.3) * logT - (8890.47979977172) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[122]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[3] + g_RT[122] - g_RT[124])) * - (sc[3] * sc[124]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[122] -= qdot; - wdot[124] += qdot; - } - - { - // reaction 767: C5H5 + HO2 <=> OH + S-C5H5O - const amrex::Real k_f = 31000000; - const amrex::Real qf = k_f * (sc[7] * sc[122]); - const amrex::Real qr = k_f * - exp(-(-g_RT[3] + g_RT[7] + g_RT[122] - g_RT[125])) * - (sc[3] * sc[125]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[122] -= qdot; - wdot[125] += qdot; - } - - { - // reaction 768: C5H5 + OH => H + S-C5H5O - const amrex::Real k_f = 10200000; - const amrex::Real qf = k_f * (sc[3] * sc[122]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[122] -= qdot; - wdot[125] += qdot; - } - - { - // reaction 769: S-C5H5O <=> C5H4O + H - const amrex::Real k_f = 20000000000000 * exp(-(15096.4999741416) * invT); - const amrex::Real qf = k_f * (sc[125]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[124] + g_RT[125])) * - (refCinv) * (sc[0] * sc[124]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[124] += qdot; - wdot[125] -= qdot; - } - - { - // reaction 770: T-C5H5O => CO + N-C4H5 - const amrex::Real k_f = 1000000000000 * exp(-(18115.3168809707) * invT); - const amrex::Real qf = k_f * (sc[123]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[58] += qdot; - wdot[123] -= qdot; - } - - { - // reaction 771: H + S-C5H5O => C5H4O + H2 - const amrex::Real k_f = 6670000; - const amrex::Real qf = k_f * (sc[0] * sc[125]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[124] += qdot; - wdot[125] -= qdot; - } - - { - // reaction 772: O + S-C5H5O => C5H4O + OH - const amrex::Real k_f = 3330000; - const amrex::Real qf = k_f * (sc[2] * sc[125]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[124] += qdot; - wdot[125] -= qdot; - } - - { - // reaction 773: OH + S-C5H5O => C5H4O + H2O - const amrex::Real k_f = 1670000; - const amrex::Real qf = k_f * (sc[3] * sc[125]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[124] += qdot; - wdot[125] -= qdot; - } - - { - // reaction 774: O2 + S-C5H5O => C5H4O + HO2 - const amrex::Real k_f = - 1.43e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[125]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[124] += qdot; - wdot[125] -= qdot; - } - - { - // reaction 775: H + T-C5H5O => C5H4O + H2 - const amrex::Real k_f = 1330000; - const amrex::Real qf = k_f * (sc[0] * sc[123]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[123] -= qdot; - wdot[124] += qdot; - } - - { - // reaction 776: O2 + T-C5H5O => C5H4O + HO2 - const amrex::Real k_f = - 12.8 * exp((1.02) * logT - (-1023.51250524685) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[123]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[123] -= qdot; - wdot[124] += qdot; - } - - { - // reaction 777: C5H4O => 2 C2H2 + CO - const amrex::Real k_f = - 3.37e+44 * exp((-8) * logT - (54687.5290834938) * invT); - const amrex::Real qf = k_f * (sc[124]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[19] += 2.000000 * qdot; - wdot[124] -= qdot; - } - - { - // reaction 778: C5H4O + H <=> T-C5H5O - const amrex::Real k_f = - 2740 * exp((1.46) * logT - (681.939096831924) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[124]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[123] + g_RT[124])) * (refC) * (sc[123]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[123] += qdot; - wdot[124] -= qdot; - } - - { - // reaction 779: C5H4O + O <=> C4H4 + CO2 - const amrex::Real k_f = 10000000 * exp(-(1006.67487560903) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[124]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[47] + g_RT[124])) * (sc[6] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[47] += qdot; - wdot[124] -= qdot; - } - - { - // reaction 780: C5H5 + C5H6 => C9H8 + CH3 - const amrex::Real k_f = - 7.86e-07 * exp((3.07) * logT - (2882.91318189527) * invT); - const amrex::Real qf = k_f * (sc[121] * sc[122]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[121] -= qdot; - wdot[122] -= qdot; - wdot[126] += qdot; - } - - { - // reaction 781: A1- + C3H3 <=> C9H8 - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[39] * sc[90]); - const amrex::Real qr = - k_f * exp(-(g_RT[39] + g_RT[90] - g_RT[126])) * (refC) * (sc[126]); - const amrex::Real qdot = qf - qr; - wdot[39] -= qdot; - wdot[90] -= qdot; - wdot[126] += qdot; - } - - { - // reaction 782: C9H8 <=> C9H7 + H - const amrex::Real k_f = - 1.73e+68 * exp((-15.16) * logT - (58560.2744791936) * invT); - const amrex::Real qf = k_f * (sc[126]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[126] - g_RT[127])) * - (refCinv) * (sc[0] * sc[127]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[126] -= qdot; - wdot[127] += qdot; - } - - { - // reaction 783: C9H8 + H <=> C9H7 + H2 - const amrex::Real k_f = 28000000 * exp(-(1136.56516138654) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[126]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[126] - g_RT[127])) * - (sc[4] * sc[127]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[126] -= qdot; - wdot[127] += qdot; - } - - { - // reaction 784: A1CH2 + C2H2 <=> C9H8 + H - const amrex::Real k_f = - 0.0316 * exp((2.48) * logT - (5566.17515163251) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[128]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[19] - g_RT[126] + g_RT[128])) * - (sc[0] * sc[126]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] -= qdot; - wdot[126] += qdot; - wdot[128] -= qdot; - } - - { - // reaction 785: C9H8 + O <=> C9H7 + OH - const amrex::Real k_f = - 0.0477 * exp((2.71) * logT - (556.859562379503) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[126]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[3] + g_RT[126] - g_RT[127])) * - (sc[3] * sc[127]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[126] -= qdot; - wdot[127] += qdot; - } - - { - // reaction 786: C9H8 + OH <=> C9H7 + H2O - const amrex::Real k_f = 3.08 * exp((2) * logT); - const amrex::Real qf = k_f * (sc[3] * sc[126]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[126] - g_RT[127])) * - (sc[5] * sc[127]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[126] -= qdot; - wdot[127] += qdot; - } - - { - // reaction 787: C9H8 + O2 <=> C9H7 + HO2 - const amrex::Real k_f = 100000000 * exp(-(18695.0275121444) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[126]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[7] + g_RT[126] - g_RT[127])) * - (sc[7] * sc[127]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[126] -= qdot; - wdot[127] += qdot; - } - - { - // reaction 788: C9H8 + HO2 <=> C9H7 + H2O2 - const amrex::Real k_f = - 0.011 * exp((2.6) * logT - (6491.06222254829) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[126]); - const amrex::Real qr = k_f * - exp(-(g_RT[7] - g_RT[8] + g_RT[126] - g_RT[127])) * - (sc[8] * sc[127]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[126] -= qdot; - wdot[127] += qdot; - } - - { - // reaction 789: C9H8 + CH3 <=> C9H7 + CH4 - const amrex::Real k_f = 1.8e-07 * exp((4) * logT); - const amrex::Real qf = k_f * (sc[14] * sc[126]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[126] - g_RT[127])) * - (sc[25] * sc[127]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[126] -= qdot; - wdot[127] += qdot; - } - - { - // reaction 790: C9H8 + O => C9H6O + 2 H - const amrex::Real k_f = - 3830 * exp((0.88) * logT - (573.697192017329) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[126]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[2] -= qdot; - wdot[126] -= qdot; - wdot[129] += qdot; - } - - { - // reaction 791: C9H8 + OH => C2H4 + HCO + O-C6H4 - const amrex::Real k_f = - 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[126]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[28] += qdot; - wdot[126] -= qdot; - wdot[130] += qdot; - } - - { - // reaction 792: C5H5 + C9H7 => A3 + 2 H - const amrex::Real k_f = - 2.56e+23 * exp((-4.03) * logT - (17716.0144566547) * invT); - const amrex::Real qf = k_f * (sc[122] * sc[127]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[113] += qdot; - wdot[122] -= qdot; - wdot[127] -= qdot; - } - - { - // reaction 793: C9H7 + CH3 => A2 + 2 H - const amrex::Real k_f = - 1.96e+25 * exp((-4.85) * logT - (12466.1562689804) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[127]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[14] -= qdot; - wdot[97] += qdot; - wdot[127] -= qdot; - } - - { - // reaction 794: C9H7 + O <=> C9H6O + H - const amrex::Real k_f = 28000000; - const amrex::Real qf = k_f * (sc[2] * sc[127]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[2] + g_RT[127] - g_RT[129])) * - (sc[0] * sc[129]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[127] -= qdot; - wdot[129] += qdot; - } - - { - // reaction 795: C9H7 + O2 <=> C9H6O + OH - const amrex::Real k_f = - 17.4 * exp((1.3) * logT - (8890.47979977172) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[127]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[3] + g_RT[127] - g_RT[129])) * - (sc[3] * sc[129]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[127] -= qdot; - wdot[129] += qdot; - } - - { - // reaction 796: C9H7 + HO2 => C9H6O + H2O - const amrex::Real k_f = 12400000; - const amrex::Real qf = k_f * (sc[7] * sc[127]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[7] -= qdot; - wdot[127] -= qdot; - wdot[129] += qdot; - } - - { - // reaction 797: C9H7 + OH => C9H6O + 2 H - const amrex::Real k_f = 4080000; - const amrex::Real qf = k_f * (sc[3] * sc[127]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[3] -= qdot; - wdot[127] -= qdot; - wdot[129] += qdot; - } - - { - // reaction 798: C3H3 + C9H7 => A2R5 + 2 H - const amrex::Real k_f = - 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[127]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[39] -= qdot; - wdot[105] += qdot; - wdot[127] -= qdot; - } - - { - // reaction 799: C9H6O => C2H2 + CO + O-C6H4 - const amrex::Real k_f = - 3.37e+44 * exp((-8) * logT - (54687.5290834938) * invT); - const amrex::Real qf = k_f * (sc[129]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[19] += qdot; - wdot[129] -= qdot; - wdot[130] += qdot; - } - - { - // reaction 800: C9H6O + H => A1C2H3* + CO - const amrex::Real k_f = - 1370 * exp((1.46) * logT - (681.939096831924) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[129]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[9] += qdot; - wdot[95] += qdot; - wdot[129] -= qdot; - } - - { - // reaction 801: A1CH3 + H <=> A1 + CH3 - const amrex::Real k_f = - 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[131]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[14] - g_RT[60] + g_RT[131])) * - (sc[14] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] += qdot; - wdot[60] += qdot; - wdot[131] -= qdot; - } - - { - // reaction 802: A1CH3 <=> A1CH2 + H - const amrex::Real k_f = - 15600000000000 * exp((0.68) * logT - (44890.1974981087) * invT); - const amrex::Real qf = k_f * (sc[131]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[128] + g_RT[131])) * - (refCinv) * (sc[0] * sc[128]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[128] += qdot; - wdot[131] -= qdot; - } - - { - // reaction 803: A1CH3 <=> A1- + CH3 - const amrex::Real k_f = - 4.35e+22 * exp((-1.73) * logT - (52439.6501730108) * invT); - const amrex::Real qf = k_f * (sc[131]); - const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[90] + g_RT[131])) * - (refCinv) * (sc[14] * sc[90]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[90] += qdot; - wdot[131] -= qdot; - } - - { - // reaction 804: A1CH2 + H <=> A1- + CH3 - const amrex::Real k_f = - 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[128]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[14] - g_RT[90] + g_RT[128])) * - (sc[14] * sc[90]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] += qdot; - wdot[90] += qdot; - wdot[128] -= qdot; - } - - { - // reaction 805: A1CH2 <=> C2H2 + C5H5 - const amrex::Real k_f = 820000000000000 * exp(-(40597.7039849612) * invT); - const amrex::Real qf = k_f * (sc[128]); - const amrex::Real qr = k_f * exp(-(-g_RT[19] - g_RT[122] + g_RT[128])) * - (refCinv) * (sc[19] * sc[122]); - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[122] += qdot; - wdot[128] -= qdot; - } - - { - // reaction 806: A1CH3 + O2 <=> A1CH2 + HO2 - const amrex::Real k_f = - 21.8 * exp((2.5) * logT - (23170.3396399788) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[131]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[7] - g_RT[128] + g_RT[131])) * - (sc[7] * sc[128]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[128] += qdot; - wdot[131] -= qdot; - } - - { - // reaction 807: A1CH3 + H <=> A1CH2 + H2 - const amrex::Real k_f = - 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[131]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] - g_RT[128] + g_RT[131])) * - (sc[4] * sc[128]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[128] += qdot; - wdot[131] -= qdot; - } - - { - // reaction 808: A1CH3 + OH <=> A1CH2 + H2O - const amrex::Real k_f = - 0.177 * exp((2.39) * logT - (-303.082365647525) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[131]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] - g_RT[128] + g_RT[131])) * - (sc[5] * sc[128]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[128] += qdot; - wdot[131] -= qdot; - } - - { - // reaction 809: A1CH3 + OH <=> A1OH + CH3 - const amrex::Real k_f = - 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[131]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[14] + g_RT[131] - g_RT[132])) * - (sc[14] * sc[132]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[131] -= qdot; - wdot[132] += qdot; - } - - { - // reaction 810: A1CH3 + OH <=> H + HOA1CH3 - const amrex::Real k_f = - 3.14e-05 * exp((3.37) * logT - (2375.36382059797) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[131]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[3] + g_RT[131] - g_RT[133])) * - (sc[0] * sc[133]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[131] -= qdot; - wdot[133] += qdot; - } - - { - // reaction 811: A1CH3 + O <=> A1CH2 + OH - const amrex::Real k_f = - 1.18e-06 * exp((4.09) * logT - (1280.89273330599) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[131]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[3] - g_RT[128] + g_RT[131])) * - (sc[3] * sc[128]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[128] += qdot; - wdot[131] -= qdot; - } - - { - // reaction 812: A1CH3 + O <=> HOA1CH3 - const amrex::Real k_f = - 1690000 * exp((0.3) * logT - (2215.40633903862) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[131]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[131] - g_RT[133])) * (refC) * (sc[133]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[131] -= qdot; - wdot[133] += qdot; - } - - { - // reaction 813: A1CH3 + O <=> H + OA1CH3 - const amrex::Real k_f = - 16.6 * exp((1.8) * logT - (2000.12018507405) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[131]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[2] + g_RT[131] - g_RT[134])) * - (sc[0] * sc[134]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[131] -= qdot; - wdot[134] += qdot; - } - - { - // reaction 814: A1CH3 + CH3 <=> A1CH2 + CH4 - const amrex::Real k_f = 422000000 * exp(-(11199.6957896497) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[131]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[128] + g_RT[131])) * - (sc[25] * sc[128]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[128] += qdot; - wdot[131] -= qdot; - } - - { - // reaction 815: A1CH3 + HO2 <=> A1CH2 + H2O2 - const amrex::Real k_f = - 0.0933 * exp((2.5) * logT - (7389.49016117606) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[131]); - const amrex::Real qr = k_f * - exp(-(g_RT[7] - g_RT[8] - g_RT[128] + g_RT[131])) * - (sc[8] * sc[128]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[128] += qdot; - wdot[131] -= qdot; - } - - { - // reaction 816: A1- + A1CH3 <=> A1 + A1CH2 - const amrex::Real k_f = 79400000 * exp(-(6013.58508919948) * invT); - const amrex::Real qf = k_f * (sc[90] * sc[131]); - const amrex::Real qr = - k_f * exp(-(-g_RT[60] + g_RT[90] - g_RT[128] + g_RT[131])) * - (sc[60] * sc[128]); - const amrex::Real qdot = qf - qr; - wdot[60] += qdot; - wdot[90] -= qdot; - wdot[128] += qdot; - wdot[131] -= qdot; - } - - { - // reaction 817: A1CH2 + O <=> A1CH2O - const amrex::Real k_f = 228000000; - const amrex::Real qf = k_f * (sc[2] * sc[128]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[128] - g_RT[135])) * (refC) * (sc[135]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[128] -= qdot; - wdot[135] += qdot; - } - - { - // reaction 818: A1CH2 + OH <=> A1CH2OH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[3] * sc[128]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] + g_RT[128] - g_RT[136])) * (refC) * (sc[136]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[128] -= qdot; - wdot[136] += qdot; - } - - { - // reaction 819: A1CH2 + HO2 <=> A1CH2O + OH - const amrex::Real k_f = - 1190 * exp((1.03) * logT - (-1131.75441006145) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[128]); - const amrex::Real qr = k_f * - exp(-(-g_RT[3] + g_RT[7] + g_RT[128] - g_RT[135])) * - (sc[3] * sc[135]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[128] -= qdot; - wdot[135] += qdot; - } - - { - // reaction 820: A1CH2 + C3H3 => A2 + 2 H - const amrex::Real k_f = - 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[128]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[39] -= qdot; - wdot[97] += qdot; - wdot[128] -= qdot; - } - - { - // reaction 821: A1CH2 + O2 <=> A1CHO + OH - const amrex::Real k_f = - 3760000000 * exp((-1.55) * logT - (5697.26812524129) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[128]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[3] + g_RT[128] - g_RT[137])) * - (sc[3] * sc[137]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[128] -= qdot; - wdot[137] += qdot; - } - - { - // reaction 822: A1CH2 + O2 <=> A1O + CH2O - const amrex::Real k_f = - 6.26e+31 * exp((-8.86) * logT - (8344.44946004034) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[128]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[15] + g_RT[128] - g_RT[138])) * - (sc[15] * sc[138]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[15] += qdot; - wdot[128] -= qdot; - wdot[138] += qdot; - } - - { - // reaction 824: A1CH2OH + H <=> A1CH2O + H2 - const amrex::Real k_f = 4.2 * exp((2.1) * logT - (2451.13818613484) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[136]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] - g_RT[135] + g_RT[136])) * - (sc[4] * sc[135]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[135] += qdot; - wdot[136] -= qdot; - } - - { - // reaction 825: A1CH2OH + O <=> A1CH2O + OH - const amrex::Real k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[136]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[3] - g_RT[135] + g_RT[136])) * - (sc[3] * sc[135]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[135] += qdot; - wdot[136] -= qdot; - } - - { - // reaction 826: A1CH2OH + OH <=> A1CH2O + H2O - const amrex::Real k_f = 6.3 * exp((2) * logT - (755.308086706252) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[136]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] - g_RT[135] + g_RT[136])) * - (sc[5] * sc[135]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[135] += qdot; - wdot[136] -= qdot; - } - - { - // reaction 827: A1CH2OH + CH3 <=> A1CH2O + CH4 - const amrex::Real k_f = 10 * exp((1.5) * logT - (5002.09946226537) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[136]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[135] + g_RT[136])) * - (sc[25] * sc[135]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[135] += qdot; - wdot[136] -= qdot; - } - - { - // reaction 828: A1- + CH2O <=> A1 + HCO - const amrex::Real k_f = - 0.0855 * exp((2.19) * logT - (19.2430053003725) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[90]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[15] - g_RT[60] + g_RT[90])) * - (sc[10] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[15] -= qdot; - wdot[60] += qdot; - wdot[90] -= qdot; - } - - { - // reaction 829: A1CH2O <=> A1CHO + H - const amrex::Real k_f = - 5.26e+28 * exp((-5.08) * logT - (11196.0877261558) * invT); - const amrex::Real qf = k_f * (sc[135]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[135] - g_RT[137])) * - (refCinv) * (sc[0] * sc[137]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[135] -= qdot; - wdot[137] += qdot; - } - - { - // reaction 830: A1CH2O <=> A1- + CH2O - const amrex::Real k_f = - 7.21e+33 * exp((-6.21) * logT - (18543.4838132373) * invT); - const amrex::Real qf = k_f * (sc[135]); - const amrex::Real qr = k_f * exp(-(-g_RT[15] - g_RT[90] + g_RT[135])) * - (refCinv) * (sc[15] * sc[90]); - const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[90] += qdot; - wdot[135] -= qdot; - } - - { - // reaction 831: A1CH2O <=> A1 + HCO - const amrex::Real k_f = - 2.37e+32 * exp((-6.1) * logT - (14497.5463376675) * invT); - const amrex::Real qf = k_f * (sc[135]); - const amrex::Real qr = k_f * exp(-(-g_RT[10] - g_RT[60] + g_RT[135])) * - (refCinv) * (sc[10] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[60] += qdot; - wdot[135] -= qdot; - } - - { - // reaction 832: A1CH2O + H <=> A1CHO + H2 - const amrex::Real k_f = 13300000; - const amrex::Real qf = k_f * (sc[0] * sc[135]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[135] - g_RT[137])) * - (sc[4] * sc[137]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[135] -= qdot; - wdot[137] += qdot; - } - - { - // reaction 833: A1CH2O + O <=> A1CHO + OH - const amrex::Real k_f = 6670000; - const amrex::Real qf = k_f * (sc[2] * sc[135]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[3] + g_RT[135] - g_RT[137])) * - (sc[3] * sc[137]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[135] -= qdot; - wdot[137] += qdot; - } - - { - // reaction 834: A1CH2O + OH <=> A1CHO + H2O - const amrex::Real k_f = 3330000; - const amrex::Real qf = k_f * (sc[3] * sc[135]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[135] - g_RT[137])) * - (sc[5] * sc[137]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[135] -= qdot; - wdot[137] += qdot; - } - - { - // reaction 835: A1CH2O + O2 <=> A1CHO + HO2 - const amrex::Real k_f = - 2.85e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[135]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[7] + g_RT[135] - g_RT[137])) * - (sc[7] * sc[137]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[135] -= qdot; - wdot[137] += qdot; - } - - { - // reaction 836: A1CHO => A1- + CO + H - const amrex::Real k_f = 2.1e+16 * exp(-(41132.9101342112) * invT); - const amrex::Real qf = k_f * (sc[137]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[9] += qdot; - wdot[90] += qdot; - wdot[137] -= qdot; - } - - { - // reaction 837: A1CHO + H => A1- + CO + H2 - const amrex::Real k_f = - 4090 * exp((1.16) * logT - (1209.93415126087) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[137]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[90] += qdot; - wdot[137] -= qdot; - } - - { - // reaction 838: A1CHO + O => A1- + CO + OH - const amrex::Real k_f = 5840000 * exp(-(910.454816940505) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[137]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[90] += qdot; - wdot[137] -= qdot; - } - - { - // reaction 839: A1CHO + OH => A1- + CO + H2O - const amrex::Real k_f = - 289 * exp((1.35) * logT - (-791.38872164445) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[137]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[90] += qdot; - wdot[137] -= qdot; - } - - { - // reaction 840: A1CHO + O2 => A1- + CO + HO2 - const amrex::Real k_f = - 0.12 * exp((2.5) * logT - (18898.2867877963) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[137]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - wdot[90] += qdot; - wdot[137] -= qdot; - } - - { - // reaction 841: A1CHO + HO2 => A1- + CO + H2O2 - const amrex::Real k_f = - 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[137]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[9] += qdot; - wdot[90] += qdot; - wdot[137] -= qdot; - } - - { - // reaction 842: A1CHO + CH3 => A1- + CH4 + CO - const amrex::Real k_f = - 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[137]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[90] += qdot; - wdot[137] -= qdot; - } - - { - // reaction 843: HOA1CH3 <=> H + OA1CH3 - const amrex::Real k_f = - 1.01e+71 * exp((-15.92) * logT - (62796.2416642712) * invT); - const amrex::Real qf = k_f * (sc[133]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[133] - g_RT[134])) * - (refCinv) * (sc[0] * sc[134]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[133] -= qdot; - wdot[134] += qdot; - } - - { - // reaction 844: H + HOA1CH3 <=> H2 + OA1CH3 - const amrex::Real k_f = 115000000 * exp(-(6238.49274581424) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[133]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[133] - g_RT[134])) * - (sc[4] * sc[134]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[133] -= qdot; - wdot[134] += qdot; - } - - { - // reaction 845: HOA1CH3 + O <=> OA1CH3 + OH - const amrex::Real k_f = 28100000 * exp(-(3699.55834799645) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[133]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[3] + g_RT[133] - g_RT[134])) * - (sc[3] * sc[134]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[133] -= qdot; - wdot[134] += qdot; - } - - { - // reaction 846: HOA1CH3 + OH <=> H2O + OA1CH3 - const amrex::Real k_f = 2.95 * exp((2) * logT - (-660.290715869005) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[133]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[133] - g_RT[134])) * - (sc[5] * sc[134]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[133] -= qdot; - wdot[134] += qdot; - } - - { - // reaction 847: OA1CH3 => C5H4CH2 + CO + H - const amrex::Real k_f = 29000000000 * exp(-(18329.400347104) * invT); - const amrex::Real qf = k_f * (sc[134]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[9] += qdot; - wdot[89] += qdot; - wdot[134] -= qdot; - } - - { - // reaction 848: A1CH3 <=> A1CH3* + H - const amrex::Real k_f = - 8.39e+60 * exp((-12.48) * logT - (74519.1217570248) * invT); - const amrex::Real qf = k_f * (sc[131]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[131] - g_RT[139])) * - (refCinv) * (sc[0] * sc[139]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[131] -= qdot; - wdot[139] += qdot; - } - - { - // reaction 849: A1CH3 + H <=> A1CH3* + H2 - const amrex::Real k_f = 391 * exp((1.8) * logT - (8228.98639607145) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[131]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[131] - g_RT[139])) * - (sc[4] * sc[139]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[131] -= qdot; - wdot[139] += qdot; - } - - { - // reaction 850: A1CH3 + O <=> A1CH3* + OH - const amrex::Real k_f = 26000000 * exp(-(7396.7062881637) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[131]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[3] + g_RT[131] - g_RT[139])) * - (sc[3] * sc[139]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[131] -= qdot; - wdot[139] += qdot; - } - - { - // reaction 851: A1CH3 + OH <=> A1CH3* + H2O - const amrex::Real k_f = - 0.0136 * exp((2.69) * logT - (311.501180466438) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[131]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[131] - g_RT[139])) * - (sc[5] * sc[139]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[131] -= qdot; - wdot[139] += qdot; - } - - { - // reaction 852: A1CH3 + CH3 <=> A1CH3* + CH4 - const amrex::Real k_f = - 1.79e-08 * exp((4.46) * logT - (6862.70282674505) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[131]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[131] - g_RT[139])) * - (sc[25] * sc[139]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[131] -= qdot; - wdot[139] += qdot; - } - - { - // reaction 853: A1CH3* + O <=> OA1CH3 - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[2] * sc[139]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[134] + g_RT[139])) * (refC) * (sc[134]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[134] += qdot; - wdot[139] -= qdot; - } - - { - // reaction 854: A1CH3* + OH <=> H + OA1CH3 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[139]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[3] - g_RT[134] + g_RT[139])) * - (sc[0] * sc[134]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[134] += qdot; - wdot[139] -= qdot; - } - - { - // reaction 855: A1CH3* + HO2 <=> OA1CH3 + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[7] * sc[139]); - const amrex::Real qr = k_f * - exp(-(-g_RT[3] + g_RT[7] - g_RT[134] + g_RT[139])) * - (sc[3] * sc[134]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[134] += qdot; - wdot[139] -= qdot; - } - - { - // reaction 856: A1CH3* + O2 <=> O + OA1CH3 - const amrex::Real k_f = - 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[139]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[2] - g_RT[134] + g_RT[139])) * - (sc[2] * sc[134]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[134] += qdot; - wdot[139] -= qdot; - } - - { - // reaction 857: A1CH3* + O2 => C5H4CH2 + CO2 + H - const amrex::Real k_f = - 25500000 * exp((-0.44) * logT - (-829.874732245195) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[139]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[6] += qdot; - wdot[89] += qdot; - wdot[139] -= qdot; - } - - { - // reaction 858: A1CH3* + O2 => C2H3 + 2 CO + P-C3H4 - const amrex::Real k_f = - 25500000 * exp((-0.44) * logT - (-829.874732245195) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[139]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += 2.000000 * qdot; - wdot[27] += qdot; - wdot[40] += qdot; - wdot[139] -= qdot; - } - - { - // reaction 859: A1C2H4 + H <=> A1C2H5 - const amrex::Real k_f = 36100000; - const amrex::Real qf = k_f * (sc[0] * sc[140]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[140] - g_RT[141])) * (refC) * (sc[141]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[140] -= qdot; - wdot[141] += qdot; - } - - { - // reaction 860: A1CH2 + CH3 <=> A1C2H5 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[14] * sc[128]); - const amrex::Real qr = - k_f * exp(-(g_RT[14] + g_RT[128] - g_RT[141])) * (refC) * (sc[141]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[128] -= qdot; - wdot[141] += qdot; - } - - { - // reaction 861: A1- + C2H5 <=> A1C2H5 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[29] * sc[90]); - const amrex::Real qr = - k_f * exp(-(g_RT[29] + g_RT[90] - g_RT[141])) * (refC) * (sc[141]); - const amrex::Real qdot = qf - qr; - wdot[29] -= qdot; - wdot[90] -= qdot; - wdot[141] += qdot; - } - - { - // reaction 862: A1C2H5 + H <=> A1 + C2H5 - const amrex::Real k_f = - 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[141]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[29] - g_RT[60] + g_RT[141])) * - (sc[29] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[29] += qdot; - wdot[60] += qdot; - wdot[141] -= qdot; - } - - { - // reaction 863: A1C2H5 + OH <=> A1OH + C2H5 - const amrex::Real k_f = - 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[141]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[29] - g_RT[132] + g_RT[141])) * - (sc[29] * sc[132]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[29] += qdot; - wdot[132] += qdot; - wdot[141] -= qdot; - } - - { - // reaction 864: A1C2H5 + H <=> A1C2H4 + H2 - const amrex::Real k_f = - 4.83e-08 * exp((4.71) * logT - (3125.86115597913) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[141]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] - g_RT[140] + g_RT[141])) * - (sc[4] * sc[140]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[140] += qdot; - wdot[141] -= qdot; - } - - { - // reaction 865: A1C2H5 + O <=> A1C2H4 + OH - const amrex::Real k_f = - 1.96e-06 * exp((4.09) * logT - (1280.89273330599) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[141]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[3] - g_RT[140] + g_RT[141])) * - (sc[3] * sc[140]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[140] += qdot; - wdot[141] -= qdot; - } - - { - // reaction 866: A1C2H5 + OH <=> A1C2H4 + H2O - const amrex::Real k_f = - 4.47 * exp((2.01) * logT - (184.01627035147) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[141]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] - g_RT[140] + g_RT[141])) * - (sc[5] * sc[140]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[140] += qdot; - wdot[141] -= qdot; - } - - { - // reaction 867: A1C2H5 + HO2 <=> A1C2H4 + H2O2 - const amrex::Real k_f = - 0.00803 * exp((2.6) * logT - (6999.8092395102) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[141]); - const amrex::Real qr = k_f * - exp(-(g_RT[7] - g_RT[8] - g_RT[140] + g_RT[141])) * - (sc[8] * sc[140]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[140] += qdot; - wdot[141] -= qdot; - } - - { - // reaction 868: A1C2H5 + CH3 <=> A1C2H4 + CH4 - const amrex::Real k_f = - 7.53e-07 * exp((3.65) * logT - (3599.73022583411) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[141]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[140] + g_RT[141])) * - (sc[25] * sc[140]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[140] += qdot; - wdot[141] -= qdot; - } - - { - // reaction 869: A1C2H4 <=> A1- + C2H4 - const amrex::Real k_f = - 172000000000 * exp((0.78) * logT - (19476.7947311387) * invT); - const amrex::Real qf = k_f * (sc[140]); - const amrex::Real qr = k_f * exp(-(-g_RT[28] - g_RT[90] + g_RT[140])) * - (refCinv) * (sc[28] * sc[90]); - const amrex::Real qdot = qf - qr; - wdot[28] += qdot; - wdot[90] += qdot; - wdot[140] -= qdot; - } - - { - // reaction 870: A1C2H4 <=> A1C2H3 + H - const amrex::Real k_f = - 3790000 * exp((2.08) * logT - (16156.0931143266) * invT); - const amrex::Real qf = k_f * (sc[140]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[92] + g_RT[140])) * - (refCinv) * (sc[0] * sc[92]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[92] += qdot; - wdot[140] -= qdot; - } - - { - // reaction 871: A1C2H4 + H <=> A1C2H3 + H2 - const amrex::Real k_f = 1670000; - const amrex::Real qf = k_f * (sc[0] * sc[140]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[92] + g_RT[140])) * (sc[4] * sc[92]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[92] += qdot; - wdot[140] -= qdot; - } - - { - // reaction 872: A1C2H4 + OH <=> A1C2H3 + H2O - const amrex::Real k_f = 24100000; - const amrex::Real qf = k_f * (sc[3] * sc[140]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[92] + g_RT[140])) * (sc[5] * sc[92]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[92] += qdot; - wdot[140] -= qdot; - } - - { - // reaction 873: A1C2H4 + CH3 <=> A1C2H3 + CH4 - const amrex::Real k_f = 3310000 * exp(-(-387.275546003312) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[140]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[92] + g_RT[140])) * - (sc[25] * sc[92]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[92] += qdot; - wdot[140] -= qdot; - } - - { - // reaction 874: A1C2H4 + O2 <=> A1C2H3 + HO2 - const amrex::Real k_f = - 37000000000 * exp((-1.63) * logT - (1719.88385605406) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[140]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[92] + g_RT[140])) * (sc[7] * sc[92]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[92] += qdot; - wdot[140] -= qdot; - } - - { - // reaction 875: A1C2H4 + O <=> A1CH2 + CH2O - const amrex::Real k_f = - 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[140]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[15] - g_RT[128] + g_RT[140])) * - (sc[15] * sc[128]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[15] += qdot; - wdot[128] += qdot; - wdot[140] -= qdot; - } - - { - // reaction 876: A1C2H4 + O <=> A1CHO + CH3 - const amrex::Real k_f = - 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[140]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[137] + g_RT[140])) * - (sc[14] * sc[137]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[137] += qdot; - wdot[140] -= qdot; - } - - { - // reaction 877: A1C2H4 + HO2 => A1CH2 + CH2O + OH - const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[140]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[15] += qdot; - wdot[128] += qdot; - wdot[140] -= qdot; - } - - { - // reaction 878: A1C2H4 + O2 => C8H9O2 - const amrex::Real k_f = - 4.82e+30 * exp((-8.23) * logT - (2600.27147721273) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[140]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[140] -= qdot; - wdot[142] += qdot; - } - - { - // reaction 879: A1C2H4 + O2 => A1CH2 + HCO + OH - const amrex::Real k_f = - 0.0388 * exp((1.84) * logT - (-291.055487334792) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[140]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[10] += qdot; - wdot[128] += qdot; - wdot[140] -= qdot; - } - - { - // reaction 880: C8H9O2 => A1C2H4 + O2 - const amrex::Real k_f = - 1.21e+45 * exp((-10.15) * logT - (20538.7932469863) * invT); - const amrex::Real qf = k_f * (sc[142]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[140] += qdot; - wdot[142] -= qdot; - } - - { - // reaction 881: C8H9O2 => A1C2H3 + HO2 - const amrex::Real k_f = - 2.45e+25 * exp((-4.48) * logT - (16408.6625910607) * invT); - const amrex::Real qf = k_f * (sc[142]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] += qdot; - wdot[92] += qdot; - wdot[142] -= qdot; - } - - { - // reaction 882: C8H9O2 => A1CH2 + HCO + OH - const amrex::Real k_f = - 12300000000000 * exp((-1.12) * logT - (13594.3076477147) * invT); - const amrex::Real qf = k_f * (sc[142]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[10] += qdot; - wdot[128] += qdot; - wdot[142] -= qdot; - } - - { - // reaction 883: C8H9O2 => C8H8OOH - const amrex::Real k_f = - 0.0545 * exp((3.57) * logT - (8100.2987981252) * invT); - const amrex::Real qf = k_f * (sc[142]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[142] -= qdot; - wdot[143] += qdot; - } - - { - // reaction 884: C8H8OOH + O2 => OC8H7OOH + OH - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[1] * sc[143]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[143] -= qdot; - wdot[144] += qdot; - } - - { - // reaction 885: OC8H7OOH => A1- + CH2O + CO + OH - const amrex::Real k_f = 630000000000000 * exp(-(21660.9261543976) * invT); - const amrex::Real qf = k_f * (sc[144]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[15] += qdot; - wdot[90] += qdot; - wdot[144] -= qdot; - } - - { - // reaction 886: A1C2H3 => A1 + H2C2 - const amrex::Real k_f = 240000000000000 * exp(-(39316.8112516552) * invT); - const amrex::Real qf = k_f * (sc[92]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[33] += qdot; - wdot[60] += qdot; - wdot[92] -= qdot; - } - - { - // reaction 887: A1C2H3 + O <=> A1CH2 + HCO - const amrex::Real k_f = 51 * exp((1.66) * logT - (330.749217933468) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[92]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] + g_RT[92] - g_RT[128])) * - (sc[10] * sc[128]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[92] -= qdot; - wdot[128] += qdot; - } - - { - // reaction 888: A1C2H3 + CH3 <=> A1C2H2 + CH4 - const amrex::Real k_f = 0.114 * exp((2) * logT - (4629.25617023733) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[92]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] - g_RT[91] + g_RT[92])) * - (sc[25] * sc[91]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[91] += qdot; - wdot[92] -= qdot; - } - - { - // reaction 889: A1C2H3 + OH <=> A1CHO + CH3 - const amrex::Real k_f = - 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[92]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[14] + g_RT[92] - g_RT[137])) * - (sc[14] * sc[137]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[92] -= qdot; - wdot[137] += qdot; - } - - { - // reaction 890: A1C2H3 + OH <=> A1CH2 + CH2O - const amrex::Real k_f = - 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[92]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[15] + g_RT[92] - g_RT[128])) * - (sc[15] * sc[128]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[15] += qdot; - wdot[92] -= qdot; - wdot[128] += qdot; - } - - { - // reaction 891: A1C2H3 + OH <=> A1OH + C2H3 - const amrex::Real k_f = - 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[92]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[27] + g_RT[92] - g_RT[132])) * - (sc[27] * sc[132]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[27] += qdot; - wdot[92] -= qdot; - wdot[132] += qdot; - } - - { - // reaction 892: A1C2H3 + O <=> A1C2H3* + OH - const amrex::Real k_f = 13300000 * exp(-(7396.7062881637) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[92]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[92] - g_RT[95])) * (sc[3] * sc[95]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[92] -= qdot; - wdot[95] += qdot; - } - - { - // reaction 893: A1C2H2 + O <=> A1CH2 + CO - const amrex::Real k_f = - 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[91]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[9] + g_RT[91] - g_RT[128])) * - (sc[9] * sc[128]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[91] -= qdot; - wdot[128] += qdot; - } - - { - // reaction 894: A1C2H2 + O2 <=> A1C2H + HO2 - const amrex::Real k_f = - 0.67 * exp((1.61) * logT - (-193.637773001656) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[91]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[91] - g_RT[93])) * (sc[7] * sc[93]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[91] -= qdot; - wdot[93] += qdot; - } - - { - // reaction 895: A1C2H2 + O2 => A1CH2 + CO + O - const amrex::Real k_f = - 303000 * exp((0.29) * logT - (6.0134391563664) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[91]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[9] += qdot; - wdot[91] -= qdot; - wdot[128] += qdot; - } - - { - // reaction 896: A1C2H2 + O2 <=> A1CHO + HCO - const amrex::Real k_f = - 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[91]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[10] + g_RT[91] - g_RT[137])) * - (sc[10] * sc[137]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[10] += qdot; - wdot[91] -= qdot; - wdot[137] += qdot; - } - - { - // reaction 897: A1C2H + OH <=> A1 + HCCO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[3] * sc[93]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[16] - g_RT[60] + g_RT[93])) * - (sc[16] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[60] += qdot; - wdot[93] -= qdot; - } - - { - // reaction 898: A1CH3CH3 <=> A1CH3CH2 + H - const amrex::Real k_f = - 2.5e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); - const amrex::Real qf = k_f * (sc[145]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[145] - g_RT[146])) * - (refCinv) * (sc[0] * sc[146]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[145] -= qdot; - wdot[146] += qdot; - } - - { - // reaction 899: A1CH3CH3 <=> A1CH3* + CH3 - const amrex::Real k_f = - 4.32e+29 * exp((-3.58) * logT - (55436.818698877) * invT); - const amrex::Real qf = k_f * (sc[145]); - const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[139] + g_RT[145])) * - (refCinv) * (sc[14] * sc[139]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[139] += qdot; - wdot[145] -= qdot; - } - - { - // reaction 900: A1CH3CH3 + H <=> A1CH3CH2 + H2 - const amrex::Real k_f = - 1.29e-05 * exp((3.98) * logT - (1703.04622641623) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[145]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[145] - g_RT[146])) * - (sc[4] * sc[146]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[145] -= qdot; - wdot[146] += qdot; - } - - { - // reaction 901: A1CH3CH3 + O <=> A1CH3CH2 + OH - const amrex::Real k_f = - 2.36e-06 * exp((4.09) * logT - (1280.89273330599) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[145]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[3] + g_RT[145] - g_RT[146])) * - (sc[3] * sc[146]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[145] -= qdot; - wdot[146] += qdot; - } - - { - // reaction 902: A1CH3CH3 + OH <=> A1CH3CH2 + H2O - const amrex::Real k_f = - 0.354 * exp((2.39) * logT - (-303.082365647525) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[145]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[145] - g_RT[146])) * - (sc[5] * sc[146]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[145] -= qdot; - wdot[146] += qdot; - } - - { - // reaction 903: A1CH3CH3 + O2 <=> A1CH3CH2 + HO2 - const amrex::Real k_f = - 43.6 * exp((2.5) * logT - (23170.3396399788) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[145]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[7] + g_RT[145] - g_RT[146])) * - (sc[7] * sc[146]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[145] -= qdot; - wdot[146] += qdot; - } - - { - // reaction 904: A1CH3CH3 + HO2 <=> A1CH3CH2 + H2O2 - const amrex::Real k_f = - 0.187 * exp((2.5) * logT - (7389.49016117606) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[145]); - const amrex::Real qr = k_f * - exp(-(g_RT[7] - g_RT[8] + g_RT[145] - g_RT[146])) * - (sc[8] * sc[146]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[145] -= qdot; - wdot[146] += qdot; - } - - { - // reaction 905: A1CH3CH3 + CH3 <=> A1CH3CH2 + CH4 - const amrex::Real k_f = 844000000 * exp(-(11199.6957896497) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[145]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[145] - g_RT[146])) * - (sc[25] * sc[146]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[145] -= qdot; - wdot[146] += qdot; - } - - { - // reaction 906: A1CH3CH3 + H <=> A1CH3 + CH3 - const amrex::Real k_f = - 4.62 * exp((2.17) * logT - (2095.13252374463) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[145]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[14] - g_RT[131] + g_RT[145])) * - (sc[14] * sc[131]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] += qdot; - wdot[131] += qdot; - wdot[145] -= qdot; - } - - { - // reaction 907: A1CH3CH3 + OH <=> CH3 + HOA1CH3 - const amrex::Real k_f = - 0.00157 * exp((2.88) * logT - (1621.26345388965) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[145]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[14] - g_RT[133] + g_RT[145])) * - (sc[14] * sc[133]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[133] += qdot; - wdot[145] -= qdot; - } - - { - // reaction 908: A1CH3CH3 + O => A1CH3 + CO + 2 H - const amrex::Real k_f = - 182 * exp((1.55) * logT - (1555.11059100296) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[145]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[131] += qdot; - wdot[145] -= qdot; - } - - { - // reaction 909: A1CH3CH2 => A1 + C2H2 + H - const amrex::Real k_f = 820000000000000 * exp(-(40597.7039849612) * invT); - const amrex::Real qf = k_f * (sc[146]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[19] += qdot; - wdot[60] += qdot; - wdot[146] -= qdot; - } - - { - // reaction 910: A1CH3CH2 + H <=> A1CH3* + CH3 - const amrex::Real k_f = - 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[146]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[14] - g_RT[139] + g_RT[146])) * - (sc[14] * sc[139]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] += qdot; - wdot[139] += qdot; - wdot[146] -= qdot; - } - - { - // reaction 911: A1CH3CH2 + O <=> A1CH3CHO + H - const amrex::Real k_f = - 4370000000000 * exp((-1.34) * logT - (801.010224294637) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[146]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[2] + g_RT[146] - g_RT[147])) * - (sc[0] * sc[147]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[146] -= qdot; - wdot[147] += qdot; - } - - { - // reaction 912: A1CH3CH2 + O <=> A1CH3* + CH2O - const amrex::Real k_f = - 5.99e+17 * exp((-2.47) * logT - (8148.40631137613) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[146]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[15] - g_RT[139] + g_RT[146])) * - (sc[15] * sc[139]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[15] += qdot; - wdot[139] += qdot; - wdot[146] -= qdot; - } - - { - // reaction 913: A1CH3CH2 + O <=> A1CH3 + HCO - const amrex::Real k_f = - 1.97e+16 * exp((-2.36) * logT - (4102.46883580632) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[146]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] - g_RT[131] + g_RT[146])) * - (sc[10] * sc[131]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[131] += qdot; - wdot[146] -= qdot; - } - - { - // reaction 914: A1CH3CH2 + OH => A1CH3CHO + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[3] * sc[146]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[146] -= qdot; - wdot[147] += qdot; - } - - { - // reaction 915: A1CH3CH2 + O2 <=> A1CH3CHO + OH - const amrex::Real k_f = - 0.000138 * exp((2.42) * logT - (3744.05779775357) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[146]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[3] + g_RT[146] - g_RT[147])) * - (sc[3] * sc[147]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[146] -= qdot; - wdot[147] += qdot; - } - - { - // reaction 916: A1CH3CH2 + O2 <=> CH2O + OA1CH3 - const amrex::Real k_f = - 0.00657 * exp((1.87) * logT - (2517.28601685487) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[146]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[15] - g_RT[134] + g_RT[146])) * - (sc[15] * sc[134]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[15] += qdot; - wdot[134] += qdot; - wdot[146] -= qdot; - } - - { - // reaction 917: A1CH3CH2 + HO2 => A1CH3CHO + H + OH - const amrex::Real k_f = - 22800000 * exp((-0.31) * logT - (-330.749217933468) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[146]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[146] -= qdot; - wdot[147] += qdot; - } - - { - // reaction 918: A1CH3CH2 + HO2 => A1CH3* + CH2O + OH - const amrex::Real k_f = - 3130000000000 * exp((-1.44) * logT - (7016.64686914803) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[146]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[15] += qdot; - wdot[139] += qdot; - wdot[146] -= qdot; - } - - { - // reaction 919: A1CH3CH2 + HO2 => A1CH3 + HCO + OH - const amrex::Real k_f = - 103000000000 * exp((-1.33) * logT - (2970.70939357821) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[146]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[10] += qdot; - wdot[131] += qdot; - wdot[146] -= qdot; - } - - { - // reaction 920: A1CH3CH2 + C3H3 => A2CH3 + 2 H - const amrex::Real k_f = - 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[146]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[39] -= qdot; - wdot[146] -= qdot; - wdot[148] += qdot; - } - - { - // reaction 921: A1CH3CHO <=> A1CHOCH2 + H - const amrex::Real k_f = - 1.25e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); - const amrex::Real qf = k_f * (sc[147]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[147] - g_RT[149])) * - (refCinv) * (sc[0] * sc[149]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[147] -= qdot; - wdot[149] += qdot; - } - - { - // reaction 922: A1CH3CHO => A1- + CH3 + CO - const amrex::Real k_f = - 2.16e+29 * exp((-3.58) * logT - (55436.818698877) * invT); - const amrex::Real qf = k_f * (sc[147]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[90] += qdot; - wdot[147] -= qdot; - } - - { - // reaction 923: A1CH3CHO => A1CH3* + CO + H - const amrex::Real k_f = 2.1e+16 * exp(-(41132.9101342112) * invT); - const amrex::Real qf = k_f * (sc[147]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[9] += qdot; - wdot[139] += qdot; - wdot[147] -= qdot; - } - - { - // reaction 924: A1CH3CHO + H <=> A1CHOCH2 + H2 - const amrex::Real k_f = - 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[147]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[147] - g_RT[149])) * - (sc[4] * sc[149]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[147] -= qdot; - wdot[149] += qdot; - } - - { - // reaction 925: A1CH3CHO + O <=> A1CHOCH2 + OH - const amrex::Real k_f = - 1.18e-06 * exp((4.09) * logT - (1280.89273330599) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[147]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[3] + g_RT[147] - g_RT[149])) * - (sc[3] * sc[149]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[147] -= qdot; - wdot[149] += qdot; - } - - { - // reaction 926: A1CH3CHO + OH <=> A1CHOCH2 + H2O - const amrex::Real k_f = - 0.177 * exp((2.39) * logT - (-303.082365647525) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[147]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[147] - g_RT[149])) * - (sc[5] * sc[149]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[147] -= qdot; - wdot[149] += qdot; - } - - { - // reaction 927: A1CH3CHO + O2 <=> A1CHOCH2 + HO2 - const amrex::Real k_f = - 21.8 * exp((2.5) * logT - (23170.3396399788) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[147]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[7] + g_RT[147] - g_RT[149])) * - (sc[7] * sc[149]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[147] -= qdot; - wdot[149] += qdot; - } - - { - // reaction 928: A1CH3CHO + HO2 <=> A1CHOCH2 + H2O2 - const amrex::Real k_f = - 0.0933 * exp((2.5) * logT - (7389.49016117606) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[147]); - const amrex::Real qr = k_f * - exp(-(g_RT[7] - g_RT[8] + g_RT[147] - g_RT[149])) * - (sc[8] * sc[149]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[147] -= qdot; - wdot[149] += qdot; - } - - { - // reaction 929: A1CH3CHO + CH3 <=> A1CHOCH2 + CH4 - const amrex::Real k_f = 422000000 * exp(-(11199.6957896497) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[147]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[147] - g_RT[149])) * - (sc[25] * sc[149]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[147] -= qdot; - wdot[149] += qdot; - } - - { - // reaction 930: A1CH3CHO + H => A1CH3* + CO + H2 - const amrex::Real k_f = - 4090 * exp((1.16) * logT - (1209.93415126087) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[147]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[139] += qdot; - wdot[147] -= qdot; - } - - { - // reaction 931: A1CH3CHO + O => A1CH3* + CO + OH - const amrex::Real k_f = 5840000 * exp(-(910.454816940505) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[147]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[139] += qdot; - wdot[147] -= qdot; - } - - { - // reaction 932: A1CH3CHO + OH => A1CH3* + CO + H2O - const amrex::Real k_f = - 289 * exp((1.35) * logT - (-791.38872164445) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[147]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[139] += qdot; - wdot[147] -= qdot; - } - - { - // reaction 933: A1CH3CHO + O2 => A1CH3* + CO + HO2 - const amrex::Real k_f = - 0.12 * exp((2.5) * logT - (18898.2867877963) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[147]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - wdot[139] += qdot; - wdot[147] -= qdot; - } - - { - // reaction 934: A1CH3CHO + HO2 => A1CH3* + CO + H2O2 - const amrex::Real k_f = - 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[147]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[9] += qdot; - wdot[139] += qdot; - wdot[147] -= qdot; - } - - { - // reaction 935: A1CH3CHO + CH3 => A1CH3* + CH4 + CO - const amrex::Real k_f = - 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[147]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[139] += qdot; - wdot[147] -= qdot; - } - - { - // reaction 936: A1CH3CHO + H <=> A1CH3 + HCO - const amrex::Real k_f = - 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[147]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[10] - g_RT[131] + g_RT[147])) * - (sc[10] * sc[131]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[10] += qdot; - wdot[131] += qdot; - wdot[147] -= qdot; - } - - { - // reaction 937: A1CH3CHO + H <=> A1CHO + CH3 - const amrex::Real k_f = - 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[147]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[14] - g_RT[137] + g_RT[147])) * - (sc[14] * sc[137]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] += qdot; - wdot[137] += qdot; - wdot[147] -= qdot; - } - - { - // reaction 938: A1CH3CHO + OH <=> HCO + HOA1CH3 - const amrex::Real k_f = - 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[147]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[10] - g_RT[133] + g_RT[147])) * - (sc[10] * sc[133]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[133] += qdot; - wdot[147] -= qdot; - } - - { - // reaction 939: A1CH3CHO + OH => A1O + CH3 + CO + H - const amrex::Real k_f = - 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[147]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[138] += qdot; - wdot[147] -= qdot; - } - - { - // reaction 940: A1CHOCH2 + O <=> A1CHOCHO + H - const amrex::Real k_f = - 4370000000000 * exp((-1.34) * logT - (801.010224294637) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[149]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[2] + g_RT[149] - g_RT[150])) * - (sc[0] * sc[150]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[149] -= qdot; - wdot[150] += qdot; - } - - { - // reaction 941: A1CHOCH2 + O => A1- + CH2O + CO - const amrex::Real k_f = - 5.99e+17 * exp((-2.47) * logT - (8148.40631137613) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[149]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[15] += qdot; - wdot[90] += qdot; - wdot[149] -= qdot; - } - - { - // reaction 942: A1CHOCH2 + O <=> A1CHO + HCO - const amrex::Real k_f = - 1.97e+16 * exp((-2.36) * logT - (4102.46883580632) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[149]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] - g_RT[137] + g_RT[149])) * - (sc[10] * sc[137]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[137] += qdot; - wdot[149] -= qdot; - } - - { - // reaction 943: A1CHOCH2 + OH => A1CHOCHO + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[3] * sc[149]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[149] -= qdot; - wdot[150] += qdot; - } - - { - // reaction 944: A1CHOCH2 + O2 <=> A1CHOCHO + OH - const amrex::Real k_f = - 0.000138 * exp((2.42) * logT - (3846.28626341179) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[149]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[3] + g_RT[149] - g_RT[150])) * - (sc[3] * sc[150]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[149] -= qdot; - wdot[150] += qdot; - } - - { - // reaction 945: A1CHOCH2 + HO2 => A1CHOCHO + H + OH - const amrex::Real k_f = - 1190 * exp((1.03) * logT - (-1131.75441006145) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[149]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[149] -= qdot; - wdot[150] += qdot; - } - - { - // reaction 946: A1CHOCHO => A1- + 2 CO + H - const amrex::Real k_f = 4.2e+16 * exp(-(41132.9101342112) * invT); - const amrex::Real qf = k_f * (sc[150]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[9] += 2.000000 * qdot; - wdot[90] += qdot; - wdot[150] -= qdot; - } - - { - // reaction 953: A1CHOCHO + H <=> A1CHO + HCO - const amrex::Real k_f = - 4.62 * exp((2.17) * logT - (2095.13252374463) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[150]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[10] - g_RT[137] + g_RT[150])) * - (sc[10] * sc[137]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[10] += qdot; - wdot[137] += qdot; - wdot[150] -= qdot; - } - - { - // reaction 954: A1CHOCHO + OH => A1O + CO + H + HCO - const amrex::Real k_f = - 0.00157 * exp((2.88) * logT - (1621.26345388965) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[150]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[10] += qdot; - wdot[138] += qdot; - wdot[150] -= qdot; - } - - { - // reaction 955: A2CH3 + H <=> A2 + CH3 - const amrex::Real k_f = - 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[148]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[14] - g_RT[97] + g_RT[148])) * - (sc[14] * sc[97]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] += qdot; - wdot[97] += qdot; - wdot[148] -= qdot; - } - - { - // reaction 956: A2CH3 + OH <=> A2OH + CH3 - const amrex::Real k_f = - 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[148]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[14] + g_RT[148] - g_RT[151])) * - (sc[14] * sc[151]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[148] -= qdot; - wdot[151] += qdot; - } - - { - // reaction 957: A2CH3 <=> A2CH2 + H - const amrex::Real k_f = - 1.25e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); - const amrex::Real qf = k_f * (sc[148]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[148] - g_RT[152])) * - (refCinv) * (sc[0] * sc[152]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[148] -= qdot; - wdot[152] += qdot; - } - - { - // reaction 958: A2CH3 <=> A2- + CH3 - const amrex::Real k_f = - 3.2e+34 * exp((-5.02) * logT - (57493.4652120209) * invT); - const amrex::Real qf = k_f * (sc[148]); - const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[96] + g_RT[148])) * - (refCinv) * (sc[14] * sc[96]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[96] += qdot; - wdot[148] -= qdot; - } - - { - // reaction 959: A2CH2 + H <=> A2- + CH3 - const amrex::Real k_f = - 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[152]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[14] - g_RT[96] + g_RT[152])) * - (sc[14] * sc[96]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] += qdot; - wdot[96] += qdot; - wdot[152] -= qdot; - } - - { - // reaction 960: A2CH2 <=> C2H2 + C9H7 - const amrex::Real k_f = 820000000000000 * exp(-(40597.7039849612) * invT); - const amrex::Real qf = k_f * (sc[152]); - const amrex::Real qr = k_f * exp(-(-g_RT[19] - g_RT[127] + g_RT[152])) * - (refCinv) * (sc[19] * sc[127]); - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[127] += qdot; - wdot[152] -= qdot; - } - - { - // reaction 961: A2CH3 + H <=> A2CH2 + H2 - const amrex::Real k_f = - 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[148]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[148] - g_RT[152])) * - (sc[4] * sc[152]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[148] -= qdot; - wdot[152] += qdot; - } - - { - // reaction 962: A2CH3 + O <=> A2CH2 + OH - const amrex::Real k_f = - 1.18e-06 * exp((4.09) * logT - (1280.89273330599) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[148]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[3] + g_RT[148] - g_RT[152])) * - (sc[3] * sc[152]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[148] -= qdot; - wdot[152] += qdot; - } - - { - // reaction 963: A2CH3 + OH <=> A2CH2 + H2O - const amrex::Real k_f = - 0.177 * exp((2.39) * logT - (-303.082365647525) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[148]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[148] - g_RT[152])) * - (sc[5] * sc[152]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[148] -= qdot; - wdot[152] += qdot; - } - - { - // reaction 964: A2CH3 + O2 <=> A2CH2 + HO2 - const amrex::Real k_f = - 21.8 * exp((2.5) * logT - (23170.3396399788) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[148]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[7] + g_RT[148] - g_RT[152])) * - (sc[7] * sc[152]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[148] -= qdot; - wdot[152] += qdot; - } - - { - // reaction 965: A2CH3 + CH3 <=> A2CH2 + CH4 - const amrex::Real k_f = 422000000 * exp(-(11199.6957896497) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[148]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[148] - g_RT[152])) * - (sc[25] * sc[152]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[148] -= qdot; - wdot[152] += qdot; - } - - { - // reaction 966: A2CH3 + HO2 <=> A2CH2 + H2O2 - const amrex::Real k_f = - 0.0933 * exp((2.5) * logT - (7389.49016117606) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[148]); - const amrex::Real qr = k_f * - exp(-(g_RT[7] - g_RT[8] + g_RT[148] - g_RT[152])) * - (sc[8] * sc[152]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[148] -= qdot; - wdot[152] += qdot; - } - - { - // reaction 967: A2CH3 + O => A2 + CO + 2 H - const amrex::Real k_f = 11000000 * exp(-(2280.35148192738) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[148]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[97] += qdot; - wdot[148] -= qdot; - } - - { - // reaction 968: A2CH3 + O => C9H7 + CH3 + CO - const amrex::Real k_f = 14700000 * exp(-(2280.35148192738) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[148]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[127] += qdot; - wdot[148] -= qdot; - } - - { - // reaction 969: A2CH2 + O <=> A2CH2O - const amrex::Real k_f = 228000000; - const amrex::Real qf = k_f * (sc[2] * sc[152]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[152] - g_RT[153])) * (refC) * (sc[153]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[152] -= qdot; - wdot[153] += qdot; - } - - { - // reaction 970: A2CH2 + OH => A2CH2O + H - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[3] * sc[152]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[152] -= qdot; - wdot[153] += qdot; - } - - { - // reaction 971: A2CH2 + HO2 <=> A2CH2O + OH - const amrex::Real k_f = - 1190 * exp((1.03) * logT - (-1131.75441006145) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[152]); - const amrex::Real qr = k_f * - exp(-(-g_RT[3] + g_RT[7] + g_RT[152] - g_RT[153])) * - (sc[3] * sc[153]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[152] -= qdot; - wdot[153] += qdot; - } - - { - // reaction 972: A2CH2 + C3H3 => A3 + 2 H - const amrex::Real k_f = - 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[152]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[39] -= qdot; - wdot[113] += qdot; - wdot[152] -= qdot; - } - - { - // reaction 973: A2CH2 + O2 <=> A2CHO + OH - const amrex::Real k_f = - 3760000000 * exp((-1.55) * logT - (5697.26812524129) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[152]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[3] + g_RT[152] - g_RT[154])) * - (sc[3] * sc[154]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[152] -= qdot; - wdot[154] += qdot; - } - - { - // reaction 974: A2CH2 + O2 <=> A2O + CH2O - const amrex::Real k_f = - 3080 * exp((0.37) * logT - (8509.22272509144) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[152]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[15] + g_RT[152] - g_RT[155])) * - (sc[15] * sc[155]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[15] += qdot; - wdot[152] -= qdot; - wdot[155] += qdot; - } - - { - // reaction 975: A2CH2O <=> A2CHO + H - const amrex::Real k_f = - 5.26e+28 * exp((-5.08) * logT - (11196.0877261558) * invT); - const amrex::Real qf = k_f * (sc[153]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[153] - g_RT[154])) * - (refCinv) * (sc[0] * sc[154]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[153] -= qdot; - wdot[154] += qdot; - } - - { - // reaction 976: A2CH2O <=> A2- + CH2O - const amrex::Real k_f = - 7.21e+33 * exp((-6.21) * logT - (18543.4838132373) * invT); - const amrex::Real qf = k_f * (sc[153]); - const amrex::Real qr = k_f * exp(-(-g_RT[15] - g_RT[96] + g_RT[153])) * - (refCinv) * (sc[15] * sc[96]); - const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[96] += qdot; - wdot[153] -= qdot; - } - - { - // reaction 977: A2CH2O + H <=> A2CHO + H2 - const amrex::Real k_f = 13300000; - const amrex::Real qf = k_f * (sc[0] * sc[153]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[153] - g_RT[154])) * - (sc[4] * sc[154]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[153] -= qdot; - wdot[154] += qdot; - } - - { - // reaction 978: A2CH2O + O <=> A2CHO + OH - const amrex::Real k_f = 6670000; - const amrex::Real qf = k_f * (sc[2] * sc[153]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[3] + g_RT[153] - g_RT[154])) * - (sc[3] * sc[154]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[153] -= qdot; - wdot[154] += qdot; - } - - { - // reaction 979: A2CH2O + OH <=> A2CHO + H2O - const amrex::Real k_f = 3330000; - const amrex::Real qf = k_f * (sc[3] * sc[153]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[153] - g_RT[154])) * - (sc[5] * sc[154]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[153] -= qdot; - wdot[154] += qdot; - } - - { - // reaction 980: A2CH2O + O2 <=> A2CHO + HO2 - const amrex::Real k_f = - 2.85e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[153]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[7] + g_RT[153] - g_RT[154])) * - (sc[7] * sc[154]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[153] -= qdot; - wdot[154] += qdot; - } - - { - // reaction 981: A2CHO => A2- + CO + H - const amrex::Real k_f = 2.1e+16 * exp(-(41132.9101342112) * invT); - const amrex::Real qf = k_f * (sc[154]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[9] += qdot; - wdot[96] += qdot; - wdot[154] -= qdot; - } - - { - // reaction 982: A2CHO + H => A2- + CO + H2 - const amrex::Real k_f = - 4090 * exp((1.16) * logT - (1209.93415126087) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[154]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[96] += qdot; - wdot[154] -= qdot; - } - - { - // reaction 983: A2CHO + O => A2- + CO + OH - const amrex::Real k_f = 5840000 * exp(-(910.454816940505) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[154]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[96] += qdot; - wdot[154] -= qdot; - } - - { - // reaction 984: A2CHO + OH => A2- + CO + H2O - const amrex::Real k_f = - 289 * exp((1.35) * logT - (-791.38872164445) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[154]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[96] += qdot; - wdot[154] -= qdot; - } - - { - // reaction 985: A2CHO + O2 => A2- + CO + HO2 - const amrex::Real k_f = - 0.12 * exp((2.5) * logT - (18898.2867877963) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[154]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - wdot[96] += qdot; - wdot[154] -= qdot; - } - - { - // reaction 986: A2CHO + HO2 => A2- + CO + H2O2 - const amrex::Real k_f = - 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[154]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[9] += qdot; - wdot[96] += qdot; - wdot[154] -= qdot; - } - - { - // reaction 987: A2CHO + CH3 => A2- + CH4 + CO - const amrex::Real k_f = - 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[154]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[96] += qdot; - wdot[154] -= qdot; - } - - { - // reaction 988: A1 <=> A1- + H - const amrex::Real k_f = - 1.29e+61 * exp((-12.48) * logT - (74519.1217570248) * invT); - const amrex::Real qf = k_f * (sc[60]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[60] - g_RT[90])) * - (refCinv) * (sc[0] * sc[90]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[60] -= qdot; - wdot[90] += qdot; - } - - { - // reaction 990: C2H2 + C4H2 <=> O-C6H4 - const amrex::Real k_f = - 5e+72 * exp((-19.31) * logT - (34178.8030322893) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[50]); - const amrex::Real qr = - k_f * exp(-(g_RT[19] + g_RT[50] - g_RT[130])) * (refC) * (sc[130]); - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[50] -= qdot; - wdot[130] += qdot; - } - - { - // reaction 991: A1 + H <=> A1- + H2 - const amrex::Real k_f = 602 * exp((1.8) * logT - (8228.98639607145) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[60]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[60] - g_RT[90])) * (sc[4] * sc[90]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[60] -= qdot; - wdot[90] += qdot; - } - - { - // reaction 992: A1 + OH <=> A1- + H2O - const amrex::Real k_f = - 0.0234 * exp((2.68) * logT - (369.235228534213) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[60]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[60] - g_RT[90])) * (sc[5] * sc[90]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[60] -= qdot; - wdot[90] += qdot; - } - - { - // reaction 993: A1 + OH <=> A1OH + H - const amrex::Real k_f = - 0.000132 * exp((3.25) * logT - (2813.15225551476) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[60]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[3] + g_RT[60] - g_RT[132])) * - (sc[0] * sc[132]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[60] -= qdot; - wdot[132] += qdot; - } - - { - // reaction 994: A1 + O2 <=> A1- + HO2 - const amrex::Real k_f = 434000000 * exp(-(32353.0776149166) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[60]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[60] - g_RT[90])) * (sc[7] * sc[90]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[60] -= qdot; - wdot[90] += qdot; - } - - { - // reaction 995: A1 + O <=> A1O + H - const amrex::Real k_f = - 274 * exp((1.55) * logT - (1555.11059100296) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[60]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[2] + g_RT[60] - g_RT[138])) * - (sc[0] * sc[138]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[60] -= qdot; - wdot[138] += qdot; - } - - { - // reaction 996: A1 + O <=> A1O + H - const amrex::Real k_f = - 19.9 * exp((1.8) * logT - (2000.12018507405) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[60]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[2] + g_RT[60] - g_RT[138])) * - (sc[0] * sc[138]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[60] -= qdot; - wdot[138] += qdot; - } - - { - // reaction 997: A1 + O <=> A1OH - const amrex::Real k_f = - 2030000 * exp((0.3) * logT - (2215.40633903862) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[60]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[60] - g_RT[132])) * (refC) * (sc[132]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[60] -= qdot; - wdot[132] += qdot; - } - - { - // reaction 998: A1 + O <=> C5H6 + CO - const amrex::Real k_f = - 58000000000 * exp((-0.77) * logT - (7694.98293465279) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[60]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[9] + g_RT[60] - g_RT[121])) * - (sc[9] * sc[121]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[60] -= qdot; - wdot[121] += qdot; - } - - { - // reaction 999: A1 + O <=> A1- + OH - const amrex::Real k_f = 40000000 * exp(-(7396.7062881637) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[60]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[60] - g_RT[90])) * (sc[3] * sc[90]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[60] -= qdot; - wdot[90] += qdot; - } - - { - // reaction 1000: A1- + O2 <=> A1O + O - const amrex::Real k_f = - 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[90]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[2] + g_RT[90] - g_RT[138])) * - (sc[2] * sc[138]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[90] -= qdot; - wdot[138] += qdot; - } - - { - // reaction 1001: A1- + O2 <=> H + OC6H4O - const amrex::Real k_f = 30000000 * exp(-(4519.81157759146) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[90]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[1] + g_RT[90] - g_RT[156])) * - (sc[0] * sc[156]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[90] -= qdot; - wdot[156] += qdot; - } - - { - // reaction 1002: A1- + O <=> A1O - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[2] * sc[90]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[90] - g_RT[138])) * (refC) * (sc[138]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[90] -= qdot; - wdot[138] += qdot; - } - - { - // reaction 1003: A1- + OH <=> A1O + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[90]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[3] + g_RT[90] - g_RT[138])) * - (sc[0] * sc[138]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[90] -= qdot; - wdot[138] += qdot; - } - - { - // reaction 1004: A1- + HO2 <=> A1O + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[7] * sc[90]); - const amrex::Real qr = k_f * - exp(-(-g_RT[3] + g_RT[7] + g_RT[90] - g_RT[138])) * - (sc[3] * sc[138]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[90] -= qdot; - wdot[138] += qdot; - } - - { - // reaction 1005: A1- + CH4 <=> A1 + CH3 - const amrex::Real k_f = - 3.89e-09 * exp((4.57) * logT - (2645.97864696777) * invT); - const amrex::Real qf = k_f * (sc[25] * sc[90]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[25] - g_RT[60] + g_RT[90])) * - (sc[14] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[25] -= qdot; - wdot[60] += qdot; - wdot[90] -= qdot; - } - - { - // reaction 1006: A1OH <=> C5H6 + CO - const amrex::Real k_f = - 6.59e+15 * exp((-0.61) * logT - (37297.4480612808) * invT); - const amrex::Real qf = k_f * (sc[132]); - const amrex::Real qr = k_f * exp(-(-g_RT[9] - g_RT[121] + g_RT[132])) * - (refCinv) * (sc[9] * sc[121]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[121] += qdot; - wdot[132] -= qdot; - } - - { - // reaction 1007: A1OH <=> A1O + H - const amrex::Real k_f = - 1.01e+71 * exp((-15.92) * logT - (62796.2416642712) * invT); - const amrex::Real qf = k_f * (sc[132]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[132] - g_RT[138])) * - (refCinv) * (sc[0] * sc[138]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[132] -= qdot; - wdot[138] += qdot; - } - - { - // reaction 1008: A1OH + H <=> A1O + H2 - const amrex::Real k_f = - 6.83e-05 * exp((3.4) * logT - (3639.41892426613) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[132]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[132] - g_RT[138])) * - (sc[4] * sc[138]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[132] -= qdot; - wdot[138] += qdot; - } - - { - // reaction 1009: A1OH + OH <=> A1O + H2O - const amrex::Real k_f = - 1.73e-05 * exp((3.4) * logT - (-574.899879848602) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[132]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[132] - g_RT[138])) * - (sc[5] * sc[138]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[132] -= qdot; - wdot[138] += qdot; - } - - { - // reaction 1010: A1OH + CH3 <=> A1O + CH4 - const amrex::Real k_f = - 3.7e-10 * exp((4.7) * logT - (2429.48980517192) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[132]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[132] - g_RT[138])) * - (sc[25] * sc[138]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[132] -= qdot; - wdot[138] += qdot; - } - - { - // reaction 1011: A1OH + O2 <=> A1O + HO2 - const amrex::Real k_f = 73200000 * exp(-(20833.4567978149) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[132]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[7] + g_RT[132] - g_RT[138])) * - (sc[7] * sc[138]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[132] -= qdot; - wdot[138] += qdot; - } - - { - // reaction 1012: A1O <=> C5H5 + CO - const amrex::Real k_f = 29000000000 * exp(-(18329.400347104) * invT); - const amrex::Real qf = k_f * (sc[138]); - const amrex::Real qr = k_f * exp(-(-g_RT[9] - g_RT[122] + g_RT[138])) * - (refCinv) * (sc[9] * sc[122]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[122] += qdot; - wdot[138] -= qdot; - } - - { - // reaction 1013: A1O + O <=> H + OC6H4O - const amrex::Real k_f = - 63400000 * exp((0.03) * logT - (-198.448524326749) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[138]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[2] + g_RT[138] - g_RT[156])) * - (sc[0] * sc[156]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[138] -= qdot; - wdot[156] += qdot; - } - - { - // reaction 1014: A1O + O2 <=> OC6H4O + OH - const amrex::Real k_f = - 65.1 * exp((1.3) * logT - (8890.47979977172) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[138]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[3] + g_RT[138] - g_RT[156])) * - (sc[3] * sc[156]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[138] -= qdot; - wdot[156] += qdot; - } - - { - // reaction 1015: OC6H4O <=> C5H4O + CO - const amrex::Real k_f = 740000000000 * exp(-(29690.2663704776) * invT); - const amrex::Real qf = k_f * (sc[156]); - const amrex::Real qr = k_f * exp(-(-g_RT[9] - g_RT[124] + g_RT[156])) * - (refCinv) * (sc[9] * sc[124]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[124] += qdot; - wdot[156] -= qdot; - } - - { - // reaction 1016: H + OC6H4O <=> CO + T-C5H5O - const amrex::Real k_f = - 4300 * exp((1.45) * logT - (1945.99420050009) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[156]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[9] - g_RT[123] + g_RT[156])) * - (sc[9] * sc[123]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[9] += qdot; - wdot[123] += qdot; - wdot[156] -= qdot; - } - - { - // reaction 1017: O + OC6H4O => C2H2 + CH2CO + 2 CO - const amrex::Real k_f = 30000000 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[156]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += 2.000000 * qdot; - wdot[18] += qdot; - wdot[19] += qdot; - wdot[156] -= qdot; - } - - { - // reaction 1018: A2 + O <=> A2O + H - const amrex::Real k_f = 18300000 * exp(-(2279.1487940961) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[97]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[2] + g_RT[97] - g_RT[155])) * - (sc[0] * sc[155]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[97] -= qdot; - wdot[155] += qdot; - } - - { - // reaction 1019: A2 + O <=> A2OH - const amrex::Real k_f = 18300000 * exp(-(2279.1487940961) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[97]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[97] - g_RT[151])) * (refC) * (sc[151]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[97] -= qdot; - wdot[151] += qdot; - } - - { - // reaction 1020: A2 + OH <=> A2OH + H - const amrex::Real k_f = - 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[97]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[3] + g_RT[97] - g_RT[151])) * - (sc[0] * sc[151]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[97] -= qdot; - wdot[151] += qdot; - } - - { - // reaction 1021: A2- + O2 <=> A2O + O - const amrex::Real k_f = - 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[96]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[2] + g_RT[96] - g_RT[155])) * - (sc[2] * sc[155]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[96] -= qdot; - wdot[155] += qdot; - } - - { - // reaction 1022: A2* + O2 <=> A2O + O - const amrex::Real k_f = - 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[98]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[2] + g_RT[98] - g_RT[155])) * - (sc[2] * sc[155]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[98] -= qdot; - wdot[155] += qdot; - } - - { - // reaction 1023: A2- + O2 => C9H6O + CO + H - const amrex::Real k_f = 30000000 * exp(-(4519.81157759146) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[96]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[9] += qdot; - wdot[96] -= qdot; - wdot[129] += qdot; - } - - { - // reaction 1024: A2* + O2 => C9H6O + CO + H - const amrex::Real k_f = 30000000 * exp(-(4519.81157759146) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[98]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[9] += qdot; - wdot[98] -= qdot; - wdot[129] += qdot; - } - - { - // reaction 1025: A2- + O <=> A2O - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[2] * sc[96]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[96] - g_RT[155])) * (refC) * (sc[155]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[96] -= qdot; - wdot[155] += qdot; - } - - { - // reaction 1026: A2* + O <=> A2O - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[2] * sc[98]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[98] - g_RT[155])) * (refC) * (sc[155]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[98] -= qdot; - wdot[155] += qdot; - } - - { - // reaction 1027: A2- + OH <=> A2O + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[96]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[3] + g_RT[96] - g_RT[155])) * - (sc[0] * sc[155]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[96] -= qdot; - wdot[155] += qdot; - } - - { - // reaction 1028: A2* + OH <=> A2O + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[98]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[3] + g_RT[98] - g_RT[155])) * - (sc[0] * sc[155]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[98] -= qdot; - wdot[155] += qdot; - } - - { - // reaction 1029: A2OH <=> C9H8 + CO - const amrex::Real k_f = - 8.62e+15 * exp((-0.61) * logT - (37297.4480612808) * invT); - const amrex::Real qf = k_f * (sc[151]); - const amrex::Real qr = k_f * exp(-(-g_RT[9] - g_RT[126] + g_RT[151])) * - (refCinv) * (sc[9] * sc[126]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[126] += qdot; - wdot[151] -= qdot; - } - - { - // reaction 1030: A2OH <=> A2O + H - const amrex::Real k_f = - 1.01e+71 * exp((-15.92) * logT - (62796.2416642712) * invT); - const amrex::Real qf = k_f * (sc[151]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[151] - g_RT[155])) * - (refCinv) * (sc[0] * sc[155]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[151] -= qdot; - wdot[155] += qdot; - } - - { - // reaction 1031: A2OH + H <=> A2O + H2 - const amrex::Real k_f = - 6.83e-05 * exp((3.4) * logT - (3639.41892426613) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[151]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[4] + g_RT[151] - g_RT[155])) * - (sc[4] * sc[155]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[151] -= qdot; - wdot[155] += qdot; - } - - { - // reaction 1032: A2OH + OH <=> A2O + H2O - const amrex::Real k_f = - 1.73e-05 * exp((3.4) * logT - (-574.899879848602) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[151]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[5] + g_RT[151] - g_RT[155])) * - (sc[5] * sc[155]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[151] -= qdot; - wdot[155] += qdot; - } - - { - // reaction 1033: A2OH + CH3 <=> A2O + CH4 - const amrex::Real k_f = - 3.7e-10 * exp((4.7) * logT - (2429.48980517192) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[151]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[25] + g_RT[151] - g_RT[155])) * - (sc[25] * sc[155]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] += qdot; - wdot[151] -= qdot; - wdot[155] += qdot; - } - - { - // reaction 1034: A2O <=> C9H7 + CO - const amrex::Real k_f = 29000000000 * exp(-(18329.400347104) * invT); - const amrex::Real qf = k_f * (sc[155]); - const amrex::Real qr = k_f * exp(-(-g_RT[9] - g_RT[127] + g_RT[155])) * - (refCinv) * (sc[9] * sc[127]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[127] += qdot; - wdot[155] -= qdot; - } - - { - // reaction 1035: A2O + O => C9H6O + CO + H - const amrex::Real k_f = 168000000; - const amrex::Real qf = k_f * (sc[2] * sc[155]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[129] += qdot; - wdot[155] -= qdot; - } - - { - // reaction 1036: A2O + O2 => C9H6O + CO + OH - const amrex::Real k_f = - 65.1 * exp((1.3) * logT - (8890.47979977172) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[155]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[129] += qdot; - wdot[155] -= qdot; - } - - { - // reaction 1037: A3- + O2 => A2C2H2B + 2 CO - const amrex::Real k_f = - 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[112]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += 2.000000 * qdot; - wdot[100] += qdot; - wdot[112] -= qdot; - } - - { - // reaction 1038: A3* + O2 => A2C2H2A + 2 CO - const amrex::Real k_f = - 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[114]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += 2.000000 * qdot; - wdot[99] += qdot; - wdot[114] -= qdot; - } - - { - // reaction 1039: A4- + O2 => A3- + 2 CO - const amrex::Real k_f = - 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[118]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += 2.000000 * qdot; - wdot[112] += qdot; - wdot[118] -= qdot; - } - - { - // reaction 1040: A2R5- + O2 => A2- + 2 CO - const amrex::Real k_f = - 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[106]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += 2.000000 * qdot; - wdot[96] += qdot; - wdot[106] -= qdot; - } - - { - // reaction 1041: A3R5- + O2 => A3- + 2 CO - const amrex::Real k_f = - 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[115]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += 2.000000 * qdot; - wdot[112] += qdot; - wdot[115] -= qdot; - } - - { - // reaction 1042: A3 + OH => A2C2HA + CH3 + CO - const amrex::Real k_f = - 0.00011 * exp((3.25) * logT - (2813.15225551476) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[113]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[101] += qdot; - wdot[113] -= qdot; - } - - { - // reaction 1043: A3 + OH => A2C2HB + CH3 + CO - const amrex::Real k_f = - 0.00011 * exp((3.25) * logT - (2813.15225551476) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[113]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[102] += qdot; - wdot[113] -= qdot; - } - - { - // reaction 1044: A4 + OH => A3 + HCCO - const amrex::Real k_f = - 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[117]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[113] += qdot; - wdot[117] -= qdot; - } - - { - // reaction 1045: A2R5 + OH => A2 + HCCO - const amrex::Real k_f = - 0.000176 * exp((3.25) * logT - (2813.15225551476) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[105]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[97] += qdot; - wdot[105] -= qdot; - } - - { - // reaction 1046: A3R5 + OH => A3 + HCCO - const amrex::Real k_f = - 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[116]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[113] += qdot; - wdot[116] -= qdot; - } - - { - // reaction 1047: A4R5 + OH => A4 + HCCO - const amrex::Real k_f = - 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[119]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[117] += qdot; - wdot[119] -= qdot; - } - - { - // reaction 1048: FLTN + OH => A3 + HCCO - const amrex::Real k_f = - 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[120]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[113] += qdot; - wdot[120] -= qdot; - } -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 158; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 158; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[158]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 158; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 158; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 158; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[158]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - - // Compute conversion, see Eq 10 - for (int id = 0; id < 158; ++id) { - c[id] = x[id] * PORT; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 158; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[158]; // temporary storage - - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 158; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); - } - - // call productionRate - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 158; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[158]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 1.008000; // H - XW += x[1] * 31.998000; // O2 - XW += x[2] * 15.999000; // O - XW += x[3] * 17.007000; // OH - XW += x[4] * 2.016000; // H2 - XW += x[5] * 18.015000; // H2O - XW += x[6] * 44.009000; // CO2 - XW += x[7] * 33.006000; // HO2 - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 28.010000; // CO - XW += x[10] * 29.018000; // HCO - XW += x[11] * 12.011000; // C - XW += x[12] * 13.019000; // CH - XW += x[13] * 14.027000; // T-CH2 - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 30.026000; // CH2O - XW += x[16] * 41.029000; // HCCO - XW += x[17] * 25.030000; // C2H - XW += x[18] * 42.037000; // CH2CO - XW += x[19] * 26.038000; // C2H2 - XW += x[20] * 14.027000; // S-CH2 - XW += x[21] * 39.950000; // AR - XW += x[22] * 32.042000; // CH3OH - XW += x[23] * 31.034000; // CH2OH - XW += x[24] * 31.034000; // CH3O - XW += x[25] * 16.043000; // CH4 - XW += x[26] * 47.033000; // CH3O2 - XW += x[27] * 27.046000; // C2H3 - XW += x[28] * 28.054000; // C2H4 - XW += x[29] * 29.062000; // C2H5 - XW += x[30] * 42.037000; // HCCOH - XW += x[31] * 43.045000; // CH2CHO - XW += x[32] * 44.053000; // CH3CHO - XW += x[33] * 26.038000; // H2C2 - XW += x[34] * 45.061000; // C2H5O - XW += x[35] * 43.089000; // N-C3H7 - XW += x[36] * 30.070000; // C2H6 - XW += x[37] * 44.097000; // C3H8 - XW += x[38] * 42.081000; // C3H6 - XW += x[39] * 39.057000; // C3H3 - XW += x[40] * 40.065000; // P-C3H4 - XW += x[41] * 40.065000; // A-C3H4 - XW += x[42] * 41.073000; // S-C3H5 - XW += x[43] * 51.068000; // N-C4H3 - XW += x[44] * 56.064000; // C2H3CHO - XW += x[45] * 41.073000; // A-C3H5 - XW += x[46] * 40.021000; // C2O - XW += x[47] * 52.076000; // C4H4 - XW += x[48] * 38.049000; // C3H2 - XW += x[49] * 54.048000; // C3H2O - XW += x[50] * 50.060000; // C4H2 - XW += x[51] * 51.068000; // I-C4H3 - XW += x[52] * 41.073000; // T-C3H5 - XW += x[53] * 57.072000; // C3H5O - XW += x[54] * 49.052000; // C4H - XW += x[55] * 98.104000; // C8H2 - XW += x[56] * 74.082000; // C6H2 - XW += x[57] * 54.092000; // C4H6 - XW += x[58] * 53.084000; // N-C4H5 - XW += x[59] * 53.084000; // I-C4H5 - XW += x[60] * 78.114000; // A1 - XW += x[61] * 100.205000; // N-C7H16 - XW += x[62] * 71.143000; // C5H11 - XW += x[63] * 57.116000; // P-C4H9 - XW += x[64] * 99.197000; // C7H15 - XW += x[65] * 56.108000; // P-C4H8 - XW += x[66] * 70.135000; // C5H10 - XW += x[67] * 98.189000; // C7H14 - XW += x[68] * 115.196000; // C7H15O - XW += x[69] * 72.107000; // C3H7CHO - XW += x[70] * 55.100000; // C4H7 - XW += x[71] * 97.181000; // C7H13 - XW += x[72] * 69.127000; // C5H9 - XW += x[73] * 71.099000; // C4H7O - XW += x[74] * 59.088000; // N-C3H7O - XW += x[75] * 114.232000; // I-C8H18 - XW += x[76] * 99.197000; // Y-C7H15 - XW += x[77] * 56.108000; // I-C4H8 - XW += x[78] * 43.089000; // I-C3H7 - XW += x[79] * 57.116000; // T-C4H9 - XW += x[80] * 113.224000; // C-C8H17 - XW += x[81] * 98.189000; // Y-C7H14 - XW += x[82] * 129.223000; // D-C8H17O - XW += x[83] * 58.080000; // CH3COCH3 - XW += x[84] * 55.100000; // I-C4H7 - XW += x[85] * 97.181000; // X-C7H13 - XW += x[86] * 70.091000; // I-C3H5CHO - XW += x[87] * 73.115000; // T-C4H9O - XW += x[88] * 71.099000; // I-C4H7O - XW += x[89] * 78.114000; // C5H4CH2 - XW += x[90] * 77.106000; // A1- - XW += x[91] * 103.144000; // A1C2H2 - XW += x[92] * 104.152000; // A1C2H3 - XW += x[93] * 102.136000; // A1C2H - XW += x[94] * 101.128000; // A1C2H* - XW += x[95] * 103.144000; // A1C2H3* - XW += x[96] * 127.166000; // A2- - XW += x[97] * 128.174000; // A2 - XW += x[98] * 127.166000; // A2* - XW += x[99] * 153.204000; // A2C2H2A - XW += x[100] * 153.204000; // A2C2H2B - XW += x[101] * 152.196000; // A2C2HA - XW += x[102] * 152.196000; // A2C2HB - XW += x[103] * 151.188000; // A2C2HA* - XW += x[104] * 151.188000; // A2C2HB* - XW += x[105] * 152.196000; // A2R5 - XW += x[106] * 151.188000; // A2R5- - XW += x[107] * 177.226000; // A2R5C2H2 - XW += x[108] * 176.218000; // A2R5C2H - XW += x[109] * 175.210000; // A2R5C2H* - XW += x[110] * 154.212000; // P2 - XW += x[111] * 153.204000; // P2- - XW += x[112] * 177.226000; // A3- - XW += x[113] * 178.234000; // A3 - XW += x[114] * 177.226000; // A3* - XW += x[115] * 201.248000; // A3R5- - XW += x[116] * 202.256000; // A3R5 - XW += x[117] * 202.256000; // A4 - XW += x[118] * 201.248000; // A4- - XW += x[119] * 226.278000; // A4R5 - XW += x[120] * 202.256000; // FLTN - XW += x[121] * 66.103000; // C5H6 - XW += x[122] * 65.095000; // C5H5 - XW += x[123] * 81.094000; // T-C5H5O - XW += x[124] * 80.086000; // C5H4O - XW += x[125] * 81.094000; // S-C5H5O - XW += x[126] * 116.163000; // C9H8 - XW += x[127] * 115.155000; // C9H7 - XW += x[128] * 91.133000; // A1CH2 - XW += x[129] * 130.146000; // C9H6O - XW += x[130] * 76.098000; // O-C6H4 - XW += x[131] * 92.141000; // A1CH3 - XW += x[132] * 94.113000; // A1OH - XW += x[133] * 108.140000; // HOA1CH3 - XW += x[134] * 107.132000; // OA1CH3 - XW += x[135] * 107.132000; // A1CH2O - XW += x[136] * 108.140000; // A1CH2OH - XW += x[137] * 106.124000; // A1CHO - XW += x[138] * 93.105000; // A1O - XW += x[139] * 91.133000; // A1CH3* - XW += x[140] * 105.160000; // A1C2H4 - XW += x[141] * 106.168000; // A1C2H5 - XW += x[142] * 137.158000; // C8H9O2 - XW += x[143] * 137.158000; // C8H8OOH - XW += x[144] * 152.149000; // OC8H7OOH - XW += x[145] * 106.168000; // A1CH3CH3 - XW += x[146] * 105.160000; // A1CH3CH2 - XW += x[147] * 120.151000; // A1CH3CHO - XW += x[148] * 142.201000; // A2CH3 - XW += x[149] * 119.143000; // A1CHOCH2 - XW += x[150] * 134.134000; // A1CHOCHO - XW += x[151] * 144.173000; // A2OH - XW += x[152] * 141.193000; // A2CH2 - XW += x[153] * 157.192000; // A2CH2O - XW += x[154] * 156.184000; // A2CHO - XW += x[155] * 143.165000; // A2O - XW += x[156] * 108.096000; // OC6H4O - XW += x[157] * 28.014000; // N2 - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 158; ++id) { - c[id] = x[id] * ROW; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 158; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // H - kcharge[1] = 0; // O2 - kcharge[2] = 0; // O - kcharge[3] = 0; // OH - kcharge[4] = 0; // H2 - kcharge[5] = 0; // H2O - kcharge[6] = 0; // CO2 - kcharge[7] = 0; // HO2 - kcharge[8] = 0; // H2O2 - kcharge[9] = 0; // CO - kcharge[10] = 0; // HCO - kcharge[11] = 0; // C - kcharge[12] = 0; // CH - kcharge[13] = 0; // T-CH2 - kcharge[14] = 0; // CH3 - kcharge[15] = 0; // CH2O - kcharge[16] = 0; // HCCO - kcharge[17] = 0; // C2H - kcharge[18] = 0; // CH2CO - kcharge[19] = 0; // C2H2 - kcharge[20] = 0; // S-CH2 - kcharge[21] = 0; // AR - kcharge[22] = 0; // CH3OH - kcharge[23] = 0; // CH2OH - kcharge[24] = 0; // CH3O - kcharge[25] = 0; // CH4 - kcharge[26] = 0; // CH3O2 - kcharge[27] = 0; // C2H3 - kcharge[28] = 0; // C2H4 - kcharge[29] = 0; // C2H5 - kcharge[30] = 0; // HCCOH - kcharge[31] = 0; // CH2CHO - kcharge[32] = 0; // CH3CHO - kcharge[33] = 0; // H2C2 - kcharge[34] = 0; // C2H5O - kcharge[35] = 0; // N-C3H7 - kcharge[36] = 0; // C2H6 - kcharge[37] = 0; // C3H8 - kcharge[38] = 0; // C3H6 - kcharge[39] = 0; // C3H3 - kcharge[40] = 0; // P-C3H4 - kcharge[41] = 0; // A-C3H4 - kcharge[42] = 0; // S-C3H5 - kcharge[43] = 0; // N-C4H3 - kcharge[44] = 0; // C2H3CHO - kcharge[45] = 0; // A-C3H5 - kcharge[46] = 0; // C2O - kcharge[47] = 0; // C4H4 - kcharge[48] = 0; // C3H2 - kcharge[49] = 0; // C3H2O - kcharge[50] = 0; // C4H2 - kcharge[51] = 0; // I-C4H3 - kcharge[52] = 0; // T-C3H5 - kcharge[53] = 0; // C3H5O - kcharge[54] = 0; // C4H - kcharge[55] = 0; // C8H2 - kcharge[56] = 0; // C6H2 - kcharge[57] = 0; // C4H6 - kcharge[58] = 0; // N-C4H5 - kcharge[59] = 0; // I-C4H5 - kcharge[60] = 0; // A1 - kcharge[61] = 0; // N-C7H16 - kcharge[62] = 0; // C5H11 - kcharge[63] = 0; // P-C4H9 - kcharge[64] = 0; // C7H15 - kcharge[65] = 0; // P-C4H8 - kcharge[66] = 0; // C5H10 - kcharge[67] = 0; // C7H14 - kcharge[68] = 0; // C7H15O - kcharge[69] = 0; // C3H7CHO - kcharge[70] = 0; // C4H7 - kcharge[71] = 0; // C7H13 - kcharge[72] = 0; // C5H9 - kcharge[73] = 0; // C4H7O - kcharge[74] = 0; // N-C3H7O - kcharge[75] = 0; // I-C8H18 - kcharge[76] = 0; // Y-C7H15 - kcharge[77] = 0; // I-C4H8 - kcharge[78] = 0; // I-C3H7 - kcharge[79] = 0; // T-C4H9 - kcharge[80] = 0; // C-C8H17 - kcharge[81] = 0; // Y-C7H14 - kcharge[82] = 0; // D-C8H17O - kcharge[83] = 0; // CH3COCH3 - kcharge[84] = 0; // I-C4H7 - kcharge[85] = 0; // X-C7H13 - kcharge[86] = 0; // I-C3H5CHO - kcharge[87] = 0; // T-C4H9O - kcharge[88] = 0; // I-C4H7O - kcharge[89] = 0; // C5H4CH2 - kcharge[90] = 0; // A1- - kcharge[91] = 0; // A1C2H2 - kcharge[92] = 0; // A1C2H3 - kcharge[93] = 0; // A1C2H - kcharge[94] = 0; // A1C2H* - kcharge[95] = 0; // A1C2H3* - kcharge[96] = 0; // A2- - kcharge[97] = 0; // A2 - kcharge[98] = 0; // A2* - kcharge[99] = 0; // A2C2H2A - kcharge[100] = 0; // A2C2H2B - kcharge[101] = 0; // A2C2HA - kcharge[102] = 0; // A2C2HB - kcharge[103] = 0; // A2C2HA* - kcharge[104] = 0; // A2C2HB* - kcharge[105] = 0; // A2R5 - kcharge[106] = 0; // A2R5- - kcharge[107] = 0; // A2R5C2H2 - kcharge[108] = 0; // A2R5C2H - kcharge[109] = 0; // A2R5C2H* - kcharge[110] = 0; // P2 - kcharge[111] = 0; // P2- - kcharge[112] = 0; // A3- - kcharge[113] = 0; // A3 - kcharge[114] = 0; // A3* - kcharge[115] = 0; // A3R5- - kcharge[116] = 0; // A3R5 - kcharge[117] = 0; // A4 - kcharge[118] = 0; // A4- - kcharge[119] = 0; // A4R5 - kcharge[120] = 0; // FLTN - kcharge[121] = 0; // C5H6 - kcharge[122] = 0; // C5H5 - kcharge[123] = 0; // T-C5H5O - kcharge[124] = 0; // C5H4O - kcharge[125] = 0; // S-C5H5O - kcharge[126] = 0; // C9H8 - kcharge[127] = 0; // C9H7 - kcharge[128] = 0; // A1CH2 - kcharge[129] = 0; // C9H6O - kcharge[130] = 0; // O-C6H4 - kcharge[131] = 0; // A1CH3 - kcharge[132] = 0; // A1OH - kcharge[133] = 0; // HOA1CH3 - kcharge[134] = 0; // OA1CH3 - kcharge[135] = 0; // A1CH2O - kcharge[136] = 0; // A1CH2OH - kcharge[137] = 0; // A1CHO - kcharge[138] = 0; // A1O - kcharge[139] = 0; // A1CH3* - kcharge[140] = 0; // A1C2H4 - kcharge[141] = 0; // A1C2H5 - kcharge[142] = 0; // C8H9O2 - kcharge[143] = 0; // C8H8OOH - kcharge[144] = 0; // OC8H7OOH - kcharge[145] = 0; // A1CH3CH3 - kcharge[146] = 0; // A1CH3CH2 - kcharge[147] = 0; // A1CH3CHO - kcharge[148] = 0; // A2CH3 - kcharge[149] = 0; // A1CHOCH2 - kcharge[150] = 0; // A1CHOCHO - kcharge[151] = 0; // A2OH - kcharge[152] = 0; // A2CH2 - kcharge[153] = 0; // A2CH2O - kcharge[154] = 0; // A2CHO - kcharge[155] = 0; // A2O - kcharge[156] = 0; // OC6H4O - kcharge[157] = 0; // N2 -} - -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ - - int kchrg[158]; - CKCHRG(kchrg); - - for (int id = 0; id < 158; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); - } -} - -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H - species[0] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; + result += + y[0] * + (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; // species 1: O2 - species[1] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; + result += + y[1] * + (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * + 0.0312519532470779; // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; + result += + y[2] * + (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * + 0.0625039064941559; // species 3: OH - species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; + result += + y[3] * + (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * + 0.0587993179279120; // species 4: H2 - species[4] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; + result += + y[4] * + (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * + 0.4960317460317460; // species 5: H2O - species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; + result += + y[5] * + (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * + 0.0555092978073827; // species 6: CO2 - species[6] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; + result += + y[6] * + (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * + 0.0227226249176305; // species 7: HO2 - species[7] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; + result += + y[7] * + (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * + 0.0302975216627280; // species 8: H2O2 - species[8] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; + result += + y[8] * + (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * + 0.0293996589639560; // species 9: CO - species[9] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; + result += + y[9] * + (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * + 0.0357015351660121; // species 10: HCO - species[10] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; + result += + y[10] * + (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * + 0.0344613688055690; // species 11: C - species[11] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + - 1.06608578e-12 * T3; + result += + y[11] * + (+1.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - + 1.83058722e-10 * T3 + 5.33042892e-14 * T4 + 8.54438832e+04 * invT) * + 0.0832570144034635; // species 12: CH - species[12] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - - 5.62436268e-12 * T3; + result += + y[12] * + (+2.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + + 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * + 0.0768108149627468; // species 13: T-CH2 - species[13] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; + result += + y[13] * + (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * + 0.0712910814857061; // species 14: CH3 - species[14] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + - 9.86282960e-12 * T3; + result += + y[14] * + (+2.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - + 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + 1.64227160e+04 * invT) * + 0.0665114732291320; // species 15: CH2O - species[15] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; + result += + y[15] * + (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * + 0.0333044694598015; // species 16: HCCO - species[16] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - - 2.02659244e-11 * T3; + result += + y[16] * + (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * + 0.0243730044602598; // species 17: C2H - species[17] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - - 4.37326044e-11 * T3; + result += + y[17] * + (+1.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + + 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * + 0.0399520575309628; // species 18: CH2CO - species[18] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - - 8.05830460e-12 * T3; + result += + y[18] * + (+1.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + + 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.04291804e+03 * invT) * + 0.0237885672145967; // species 19: C2H2 - species[19] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; + result += + y[19] * + (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * + 0.0384054074813734; // species 20: S-CH2 - species[20] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; + result += + y[20] * + (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * + 0.0712910814857061; // species 22: CH3OH - species[22] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + - 1.04541079e-10 * T3; + result += + y[22] * + (+4.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - + 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * + 0.0312090381374446; // species 23: CH2OH - species[23] = +5.59672304e-03 + 1.18654358e-05 * T - 3.13596036e-08 * T2 + - 1.74786911e-11 * T3; + result += + y[23] * + (+2.86388918e+00 + 2.79836152e-03 * T + 1.97757264e-06 * T2 - + 2.61330030e-09 * T3 + 8.73934556e-13 * T4 - 3.19391367e+03 * invT) * + 0.0322227234645872; // species 24: CH3O - species[24] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + - 8.30244000e-12 * T3; + result += + y[24] * + (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + 1.84440900e-09 * T3 + 4.15122000e-13 * T4 + 9.78601100e+02 * invT) * + 0.0322227234645872; // species 25: CH4 - species[25] = -1.36622009e-02 + 9.82907842e-05 * T - 1.45274030e-07 * T2 + - 6.66413764e-11 * T3; + result += + y[25] * + (+4.14911468e+00 - 6.83110045e-03 * T + 1.63817974e-05 * T2 - + 1.21061692e-08 * T3 + 3.33206882e-12 * T4 - 1.02465983e+04 * invT) * + 0.0623324814560868; // species 26: CH3O2 - species[26] = -3.51077148e-03 + 9.08788304e-05 * T - 1.70029119e-07 * T2 + - 8.86365928e-11 * T3; + result += + y[26] * + (+3.76597792e+00 - 1.75538574e-03 * T + 1.51464717e-05 * T2 - + 1.41690932e-08 * T3 + 4.43182964e-12 * T4 - 4.82401289e+02 * invT) * + 0.0212616673399528; // species 27: C2H3 - species[27] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; + result += + y[27] * + (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * + 0.0369740442209569; // species 28: C2H4 - species[28] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; + result += + y[28] * + (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * + 0.0356455407428531; // species 29: C2H5 - species[29] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; + result += + y[29] * + (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * + 0.0344091941366733; // species 30: HCCOH - species[30] = +3.10722010e-02 - 1.01733728e-04 * T + 1.29411393e-07 * T2 - - 5.60583760e-11 * T3; + result += + y[30] * + (+2.42373300e-01 + 1.55361005e-02 * T - 1.69556213e-05 * T2 + + 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT) * + 0.0237885672145967; // species 31: CH2CHO - species[31] = +2.20228796e-02 - 2.89166888e-05 * T + 9.02338734e-09 * T2 + - 2.43597151e-12 * T3; + result += + y[31] * + (+9.68573300e-02 + 1.10114398e-02 * T - 4.81944813e-06 * T2 + + 7.51948945e-10 * T3 + 1.21798575e-13 * T4 + 1.06943322e+03 * invT) * + 0.0232315019165989; // species 32: CH3CHO - species[32] = +2.16984438e-02 - 2.95146530e-05 * T + 2.19130643e-08 * T2 - - 8.36477868e-12 * T3; + result += + y[32] * + (+4.06538560e-01 + 1.08492219e-02 * T - 4.91910883e-06 * T2 + + 1.82608869e-09 * T3 - 4.18238934e-13 * T4 - 2.17973223e+04 * invT) * + 0.0226999296302181; // species 33: H2C2 - species[33] = +6.97647910e-03 - 4.77104880e-06 * T - 3.63132960e-09 * T2 + - 3.92758180e-12 * T3; + result += + y[33] * + (+2.28154830e+00 + 3.48823955e-03 * T - 7.95174800e-07 * T2 - + 3.02610800e-10 * T3 + 1.96379090e-13 * T4 + 4.86217940e+04 * invT) * + 0.0384054074813734; // species 34: C2H5O - species[34] = +2.71774434e-02 - 3.31818020e-05 * T + 1.54561260e-08 * T2 - - 2.59398766e-12 * T3; + result += + y[34] * + (-5.05579292e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + + 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - 3.35252925e+03 * invT) * + 0.0221921395441735; // species 35: N-C3H7 - species[35] = +2.60077940e-02 + 4.71245040e-06 * T - 5.87769510e-08 * T2 + - 3.74720464e-11 * T3; + result += + y[35] * + (+4.75473000e-02 + 1.30038970e-02 * T + 7.85408400e-07 * T2 - + 4.89807925e-09 * T3 + 1.87360232e-12 * T4 + 1.06326370e+04 * invT) * + 0.0232077792476038; // species 36: C2H6 - species[36] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; + result += + y[36] * + (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * + 0.0332557366145660; // species 37: C3H8 - species[37] = +2.64245790e-02 + 1.22119454e-05 * T - 6.59324970e-08 * T2 + - 3.80597012e-11 * T3; + result += + y[37] * + (-6.64461900e-02 + 1.32122895e-02 * T + 2.03532423e-06 * T2 - + 5.49437475e-09 * T3 + 1.90298506e-12 * T4 - 1.39585200e+04 * invT) * + 0.0226772796335352; // species 38: C3H6 - species[38] = +3.10261065e-02 - 3.34303096e-05 * T + 5.68782510e-09 * T2 + - 4.99831660e-12 * T3; + result += + y[38] * + (-1.00229262e+00 + 1.55130533e-02 * T - 5.57171827e-06 * T2 + + 4.73985425e-10 * T3 + 2.49915830e-13 * T4 + 1.13437406e+03 * invT) * + 0.0237636938285687; // species 39: C3H3 - species[39] = +3.01773327e-02 - 7.96898746e-05 * T + 8.80603887e-08 * T2 - - 3.48221832e-11 * T3; + result += + y[39] * + (+4.02992380e-01 + 1.50886664e-02 * T - 1.32816458e-05 * T2 + + 7.33836572e-09 * T3 - 1.74110916e-12 * T4 + 3.93108220e+04 * invT) * + 0.0256036049875823; // species 40: P-C3H4 - species[40] = +2.46026602e-02 - 3.80438790e-05 * T + 2.58109027e-08 * T2 - - 6.66916960e-12 * T3; + result += + y[40] * + (+4.61753230e-01 + 1.23013301e-02 * T - 6.34064650e-06 * T2 + + 2.15090855e-09 * T3 - 3.33458480e-13 * T4 + 2.09209793e+04 * invT) * + 0.0249594409085237; // species 41: A-C3H4 - species[41] = +2.89351397e-02 - 4.88772816e-05 * T + 3.37641498e-08 * T2 - - 8.12161048e-12 * T3; + result += + y[41] * + (-6.31071735e-01 + 1.44675699e-02 * T - 8.14621360e-06 * T2 + + 2.81367915e-09 * T3 - 4.06080524e-13 * T4 + 2.17585256e+04 * invT) * + 0.0249594409085237; // species 42: S-C3H5 - species[42] = +3.18769663e-02 - 5.06840026e-05 * T + 3.08997219e-08 * T2 - - 5.41207416e-12 * T3; + result += + y[42] * + (-6.86893419e-01 + 1.59384831e-02 * T - 8.44733377e-06 * T2 + + 2.57497682e-09 * T3 - 2.70603708e-13 * T4 + 3.13767683e+04 * invT) * + 0.0243468945535997; // species 43: N-C4H3 - species[43] = +4.30508503e-02 - 1.15145829e-04 * T + 1.24764943e-07 * T2 - - 4.83003428e-11 * T3; + result += + y[43] * + (-1.03551750e+00 + 2.15254251e-02 * T - 1.91909716e-05 * T2 + + 1.03970785e-08 * T3 - 2.41501714e-12 * T4 + 6.43506593e+04 * invT) * + 0.0195817341583771; // species 44: C2H3CHO - species[44] = +3.54321417e-02 - 5.89872648e-05 * T + 3.84300372e-08 * T2 - - 9.04576432e-12 * T3; + result += + y[44] * + (-7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * + 0.0178367579908676; // species 45: A-C3H5 - species[45] = +3.75043366e-02 - 6.52762484e-05 * T + 4.42987839e-08 * T2 - - 9.74964616e-12 * T3; + result += + y[45] * + (-2.03516444e+00 + 1.87521683e-02 * T - 1.08793747e-05 * T2 + + 3.69156533e-09 * T3 - 4.87482308e-13 * T4 + 1.88792254e+04 * invT) * + 0.0243468945535997; // species 46: C2O - species[46] = +1.19701204e-02 - 3.61702444e-05 * T + 4.58333190e-08 * T2 - - 2.08025265e-11 * T3; + result += + y[46] * + (+1.86278214e+00 + 5.98506020e-03 * T - 6.02837407e-06 * T2 + + 3.81944325e-09 * T3 - 1.04012633e-12 * T4 + 3.37501779e+04 * invT) * + 0.0249868818870093; // species 47: C4H4 - species[47] = +4.11814497e-02 - 8.95248112e-05 * T + 8.26302471e-08 * T2 - - 2.82550725e-11 * T3; + result += + y[47] * + (-1.23134335e+00 + 2.05907248e-02 * T - 1.49208019e-05 * T2 + + 6.88585392e-09 * T3 - 1.41275363e-12 * T4 + 3.40632704e+04 * invT) * + 0.0192027037406867; // species 48: C3H2 - species[48] = +1.77565501e-02 - 5.09765892e-05 * T + 6.05023887e-08 * T2 - - 2.51417883e-11 * T3; + result += + y[48] * + (+3.52861333e+00 + 8.87827505e-03 * T - 8.49609820e-06 * T2 + + 5.04186573e-09 * T3 - 1.25708941e-12 * T4 + 6.35410087e+04 * invT) * + 0.0262818996557071; // species 49: C3H2O - species[49] = +2.66301486e-02 - 5.94370432e-05 * T + 5.82871158e-08 * T2 - - 2.17361107e-11 * T3; + result += + y[49] * + (+8.94019820e-01 + 1.33150743e-02 * T - 9.90617387e-06 * T2 + + 4.85725965e-09 * T3 - 1.08680553e-12 * T4 + 1.37271761e+04 * invT) * + 0.0185020722320900; // species 50: C4H2 - species[50] = +4.53949030e-02 - 1.46024766e-04 * T + 1.78575521e-07 * T2 - - 7.49938864e-11 * T3; + result += + y[50] * + (-8.26674788e-01 + 2.26974515e-02 * T - 2.43374610e-05 * T2 + + 1.48812934e-08 * T3 - 3.74969432e-12 * T4 + 5.42239385e+04 * invT) * + 0.0199760287654814; // species 51: I-C4H3 - species[51] = +3.04693624e-02 - 7.36690370e-05 * T + 7.80106056e-08 * T2 - - 3.04861740e-11 * T3; + result += + y[51] * + (+2.02566263e+00 + 1.52346812e-02 * T - 1.22781728e-05 * T2 + + 6.50088380e-09 * T3 - 1.52430870e-12 * T4 + 5.80551505e+04 * invT) * + 0.0195817341583771; // species 52: T-C3H5 - species[52] = +2.96361924e-02 - 5.05451204e-05 * T + 4.30955448e-08 * T2 - - 1.55826648e-11 * T3; + result += + y[52] * + (-1.19019372e-01 + 1.48180962e-02 * T - 8.42418673e-06 * T2 + + 3.59129540e-09 * T3 - 7.79133242e-13 * T4 + 2.92321259e+04 * invT) * + 0.0243468945535997; // species 53: C3H5O - species[53] = +3.05579837e-02 - 3.61260552e-05 * T + 1.45845010e-08 * T2 - - 1.67941825e-12 * T3; + result += + y[53] * + (+1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + 9.58217784e+03 * invT) * + 0.0175217269414073; // species 54: C4H - species[54] = +2.27091533e-02 - 6.36886582e-05 * T + 7.34594412e-08 * T2 - - 3.03194576e-11 * T3; + result += + y[54] * + (+2.23559253e+00 + 1.13545766e-02 * T - 1.06147764e-05 * T2 + + 6.12162010e-09 * T3 - 1.51597288e-12 * T4 + 9.39080960e+04 * invT) * + 0.0203865285819131; // species 55: C8H2 - species[55] = +9.43328676e-02 - 3.45752768e-04 * T + 4.70449614e-07 * T2 - - 2.16195370e-10 * T3; + result += + y[55] * + (-1.32670161e+00 + 4.71664338e-02 * T - 5.76254613e-05 * T2 + + 3.92041345e-08 * T3 - 1.08097685e-11 * T4 + 1.05392079e+05 * invT) * + 0.0101932642909565; // species 56: C6H2 - species[56] = +7.45326280e-02 - 2.71565040e-04 * T + 3.66798900e-07 * T2 - - 1.67300828e-10 * T3; + result += + y[56] * + (-1.54109216e+00 + 3.72663140e-02 * T - 4.52608400e-05 * T2 + + 3.05665750e-08 * T3 - 8.36504140e-12 * T4 + 8.21151320e+04 * invT) * + 0.0134985556545450; // species 57: C4H6 - species[57] = +4.44626850e-03 + 1.56136604e-04 * T - 3.35022387e-07 * T2 + - 1.84301538e-10 * T3; + result += + y[57] * + (+3.01336263e+00 + 2.22313425e-03 * T + 2.60227673e-05 * T2 - + 2.79185323e-08 * T3 + 9.21507692e-12 * T4 + 1.14807231e+04 * invT) * + 0.0184870221104784; // species 58: N-C4H5 - species[58] = +4.79006074e-02 - 1.02475400e-04 * T + 9.18732792e-08 * T2 - - 3.03962786e-11 * T3; + result += + y[58] * + (-2.16849950e+00 + 2.39503037e-02 * T - 1.70792334e-05 * T2 + + 7.65610660e-09 * T3 - 1.51981393e-12 * T4 + 4.22787216e+04 * invT) * + 0.0188380679677492; // species 59: I-C4H5 - species[59] = +4.40163876e-02 - 8.55380492e-05 * T + 6.93852948e-08 * T2 - - 2.06868608e-11 * T3; + result += + y[59] * + (-1.33190550e+00 + 2.20081938e-02 * T - 1.42563415e-05 * T2 + + 5.78210790e-09 * T3 - 1.03434304e-12 * T4 + 3.67510686e+04 * invT) * + 0.0188380679677492; // species 60: A1 - species[60] = +6.45453225e-02 - 8.82805856e-05 * T + 2.24313648e-08 * T2 + - 1.24112902e-11 * T3; + result += + y[60] * + (-6.51558393e+00 + 3.22726613e-02 * T - 1.47134309e-05 * T2 + + 1.86928040e-09 * T3 + 6.20564508e-13 * T4 + 9.11031457e+03 * invT) * + 0.0128018024937911; // species 61: N-C7H16 - species[61] = +8.54355820e-02 - 1.05069357e-04 * T + 4.88837163e-08 * T2 - - 8.09579700e-12 * T3; + result += + y[61] * + (-2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * + 0.0099795419390250; // species 62: C5H11 - species[62] = +6.10632852e-02 - 8.18983650e-05 * T + 4.38280410e-08 * T2 - - 8.75438460e-12 * T3; + result += + y[62] * + (-1.90525591e+00 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + + 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + 4.83995303e+03 * invT) * + 0.0140561966743039; // species 63: P-C4H9 - species[63] = +4.78972364e-02 - 6.28046318e-05 * T + 3.29359416e-08 * T2 - - 6.48042656e-12 * T3; + result += + y[63] * + (-1.43777972e+00 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + + 2.74466180e-09 * T3 - 3.24021328e-13 * T4 + 7.68945248e+03 * invT) * + 0.0175082288675678; // species 64: C7H15 - species[64] = +7.56726570e-02 - 8.14947268e-05 * T + 2.79803683e-08 * T2 - - 1.96944298e-12 * T3; + result += + y[64] * + (-1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * + 0.0100809500287307; // species 65: P-C4H8 - species[65] = +4.52580978e-02 - 5.87317118e-05 * T + 3.00661308e-08 * T2 - - 5.72766720e-12 * T3; + result += + y[65] * + (-1.83137209e+00 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + + 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * + 0.0178227703714265; // species 66: C5H10 - species[66] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - - 7.18439156e-12 * T3; + result += + y[66] * + (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * + 0.0142582162971412; // species 67: C7H14 - species[67] = +8.26324377e-02 - 1.09102894e-04 * T + 5.63117466e-08 * T2 - - 1.07028488e-11 * T3; + result += + y[67] * + (-3.03026994e+00 + 4.13162189e-02 * T - 1.81838157e-05 * T2 + + 4.69264555e-09 * T3 - 5.35142440e-13 * T4 - 1.15141029e+04 * invT) * + 0.0101844402122437; // species 68: C7H15O - species[68] = +8.74464647e-02 - 1.13803027e-04 * T + 5.76587724e-08 * T2 - - 1.07501386e-11 * T3; + result += + y[68] * + (-1.45918993e+00 + 4.37232324e-02 * T - 1.89671712e-05 * T2 + + 4.80489770e-09 * T3 - 5.37506930e-13 * T4 - 1.78233113e+04 * invT) * + 0.0086808569742005; // species 69: C3H7CHO - species[69] = +4.19240315e-02 - 4.70297558e-05 * T + 1.88074102e-08 * T2 - - 2.43777563e-12 * T3; + result += + y[69] * + (+8.74159590e-01 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + + 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - 2.71032194e+04 * invT) * + 0.0138682790852483; // species 70: C4H7 - species[70] = +5.27619329e-03 + 1.24688264e-04 * T - 2.56261037e-07 * T2 + - 1.38356012e-10 * T3; + result += + y[70] * + (+4.07355313e+00 + 2.63809664e-03 * T + 2.07813774e-05 * T2 - + 2.13550865e-08 * T3 + 6.91780062e-12 * T4 + 2.24615054e+04 * invT) * + 0.0181488203266788; // species 71: C7H13 - species[71] = +8.08915559e-02 - 1.08676781e-04 * T + 5.64198324e-08 * T2 - - 1.06423701e-11 * T3; + result += + y[71] * + (-3.01707658e+00 + 4.04457779e-02 * T - 1.81127968e-05 * T2 + + 4.70165270e-09 * T3 - 5.32118506e-13 * T4 + 6.81102828e+03 * invT) * + 0.0102900772784804; // species 72: C5H9 - species[72] = +5.57608487e-02 - 7.40287856e-05 * T + 3.80651703e-08 * T2 - - 7.14155340e-12 * T3; + result += + y[72] * + (-2.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + + 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + 1.25589824e+04 * invT) * + 0.0144661275623128; // species 73: C4H7O - species[73] = +5.58562682e-02 - 8.71191534e-05 * T + 5.11767837e-08 * T2 - - 1.06254072e-11 * T3; + result += + y[73] * + (-2.60619192e+00 + 2.79281341e-02 * T - 1.45198589e-05 * T2 + + 4.26473197e-09 * T3 - 5.31270360e-13 * T4 + 4.85090326e+03 * invT) * + 0.0140648954275025; // species 74: N-C3H7O - species[74] = +3.93075560e-02 - 4.96138710e-05 * T + 2.42125072e-08 * T2 - - 4.31993160e-12 * T3; + result += + y[74] * + (-7.10293486e-01 + 1.96537780e-02 * T - 8.26897850e-06 * T2 + + 2.01770893e-09 * T3 - 2.15996580e-13 * T4 - 6.24474269e+03 * invT) * + 0.0169239101001895; // species 75: I-C8H18 - species[75] = +1.11440581e-01 - 1.58269316e-04 * T + 8.77218726e-08 * T2 - - 1.77497276e-11 * T3; + result += + y[75] * + (-5.20868893e+00 + 5.57202905e-02 * T - 2.63782194e-05 * T2 + + 7.31015605e-09 * T3 - 8.87486382e-13 * T4 - 2.99446875e+04 * invT) * + 0.0087541144337839; // species 76: Y-C7H15 - species[76] = +6.96136442e-02 - 6.62300114e-05 * T + 1.74866477e-08 * T2 + - 1.41770926e-13 * T3; + result += + y[76] * + (+3.08971060e-01 + 3.48068221e-02 * T - 1.10383352e-05 * T2 + + 1.45722064e-09 * T3 + 7.08854628e-15 * T4 - 5.78512513e+03 * invT) * + 0.0100809500287307; // species 77: I-C4H8 - species[77] = +3.90547287e-02 - 4.32874296e-05 * T + 1.76180123e-08 * T2 - - 2.45774192e-12 * T3; + result += + y[77] * + (-6.15668270e-02 + 1.95273643e-02 * T - 7.21457160e-06 * T2 + + 1.46816769e-09 * T3 - 1.22887096e-13 * T4 - 3.74817891e+03 * invT) * + 0.0178227703714265; // species 78: I-C3H7 - species[78] = +2.54261600e-02 + 3.16161600e-06 * T - 5.46385800e-08 * T2 + - 3.53108400e-11 * T3; + result += + y[78] * + (+7.13300000e-01 + 1.27130800e-02 * T + 5.26936000e-07 * T2 - + 4.55321500e-09 * T3 + 1.76554200e-12 * T4 + 7.53580900e+03 * invT) * + 0.0232077792476038; // species 79: T-C4H9 - species[79] = +4.55390345e-02 - 4.52781878e-05 * T + 1.37085316e-08 * T2 - - 6.21287180e-13 * T3; + result += + y[79] * + (-3.73729203e+00 + 2.27695172e-02 * T - 7.54636463e-06 * T2 + + 1.14237763e-09 * T3 - 3.10643590e-14 * T4 + 4.87138887e+03 * invT) * + 0.0175082288675678; // species 80: C-C8H17 - species[80] = +8.92653724e-02 - 1.02574763e-04 * T + 4.12921584e-08 * T2 - - 5.11153584e-12 * T3; + result += + y[80] * + (-1.09731597e+00 + 4.46326862e-02 * T - 1.70957938e-05 * T2 + + 3.44101320e-09 * T3 - 2.55576792e-13 * T4 - 8.81147302e+03 * invT) * + 0.0088320497421041; // species 81: Y-C7H14 - species[81] = +7.89798297e-02 - 1.00914895e-04 * T + 5.06802144e-08 * T2 - - 9.48807948e-12 * T3; + result += + y[81] * + (-1.84223265e+00 + 3.94899149e-02 * T - 1.68191492e-05 * T2 + + 4.22335120e-09 * T3 - 4.74403974e-13 * T4 - 1.45971538e+04 * invT) * + 0.0101844402122437; // species 82: D-C8H17O - species[82] = +1.15184609e-01 - 1.71522837e-04 * T + 9.95633781e-08 * T2 - - 2.09790157e-11 * T3; + result += + y[82] * + (-4.80491312e+00 + 5.75923045e-02 * T - 2.85871395e-05 * T2 + + 8.29694817e-09 * T3 - 1.04895079e-12 * T4 - 2.19418053e+04 * invT) * + 0.0077385604729808; // species 83: CH3COCH3 - species[83] = -2.83863547e-03 + 1.41144590e-04 * T - 2.63439295e-07 * T2 + - 1.36116380e-10 * T3; + result += + y[83] * + (+4.55638920e+00 - 1.41931773e-03 * T + 2.35240984e-05 * T2 - + 2.19532746e-08 * T3 + 6.80581902e-12 * T4 - 2.78325393e+04 * invT) * + 0.0172176308539945; // species 84: I-C4H7 - species[84] = +4.36495730e-02 - 6.32771754e-05 * T + 3.71954949e-08 * T2 - - 8.17513440e-12 * T3; + result += + y[84] * + (-1.00072088e+00 + 2.18247865e-02 * T - 1.05461959e-05 * T2 + + 3.09962457e-09 * T3 - 4.08756720e-13 * T4 + 1.45717785e+04 * invT) * + 0.0181488203266788; // species 85: X-C7H13 - species[85] = +7.20691145e-02 - 8.40467832e-05 * T + 3.60150264e-08 * T2 - - 5.30420856e-12 * T3; + result += + y[85] * + (-1.30678329e+00 + 3.60345573e-02 * T - 1.40077972e-05 * T2 + + 3.00125220e-09 * T3 - 2.65210428e-13 * T4 + 1.23740449e+03 * invT) * + 0.0102900772784804; // species 86: I-C3H5CHO - species[86] = +4.66780254e-02 - 7.48861262e-05 * T + 4.74991626e-08 * T2 - - 1.09580862e-11 * T3; + result += + y[86] * + (-3.72816207e-01 + 2.33390127e-02 * T - 1.24810210e-05 * T2 + + 3.95826355e-09 * T3 - 5.47904310e-13 * T4 - 1.57203117e+04 * invT) * + 0.0142671669686550; // species 87: T-C4H9O - species[87] = +5.81926660e-02 - 8.72395842e-05 * T + 5.24826657e-08 * T2 - - 1.16734416e-11 * T3; + result += + y[87] * + (-1.77046407e+00 + 2.90963330e-02 * T - 1.45399307e-05 * T2 + + 4.37355548e-09 * T3 - 5.83672080e-13 * T4 - 1.36502805e+04 * invT) * + 0.0136770840456815; // species 88: I-C4H7O - species[88] = +4.07783436e-02 - 4.89500486e-05 * T + 2.11950887e-08 * T2 - - 3.00628236e-12 * T3; + result += + y[88] * + (+7.47006870e-01 + 2.03891718e-02 * T - 8.15834143e-06 * T2 + + 1.76625739e-09 * T3 - 1.50314118e-13 * T4 + 4.86979233e+03 * invT) * + 0.0140648954275025; // species 89: C5H4CH2 - species[89] = +7.17283827e-02 - 1.29164891e-04 * T + 8.36073471e-08 * T2 - - 1.58000582e-11 * T3; + result += + y[89] * + (-6.34007612e+00 + 3.58641913e-02 * T - 2.15274819e-05 * T2 + + 6.96727892e-09 * T3 - 7.90002910e-13 * T4 + 2.58936616e+04 * invT) * + 0.0128018024937911; // species 90: A1- - species[90] = +6.26805782e-02 - 9.74804572e-05 * T + 4.23366861e-08 * T2 + - 2.07407325e-12 * T3; + result += + y[90] * + (-5.87654845e+00 + 3.13402891e-02 * T - 1.62467429e-05 * T2 + + 3.52805717e-09 * T3 + 1.03703662e-13 * T4 + 3.99269438e+04 * invT) * + 0.0129691593390916; // species 91: A1C2H2 - species[91] = +9.50907829e-02 - 1.91139867e-04 * T + 1.49042403e-07 * T2 - - 4.07168724e-11 * T3; + result += + y[91] * + (-7.30997035e+00 + 4.75453915e-02 * T - 3.18566445e-05 * T2 + + 1.24202002e-08 * T3 - 2.03584362e-12 * T4 + 4.57329298e+04 * invT) * + 0.0096951834328706; // species 92: A1C2H3 - species[92] = +8.20365155e-02 - 1.06892376e-04 * T + 1.67728502e-08 * T2 + - 2.24455620e-11 * T3; + result += + y[92] * + (-6.38499941e+00 + 4.10182578e-02 * T - 1.78153959e-05 * T2 + + 1.39773752e-09 * T3 + 1.12227810e-12 * T4 + 1.60857559e+04 * invT) * + 0.0096013518703433; // species 93: A1C2H - species[93] = +8.65551944e-02 - 1.69001497e-04 * T + 1.26576212e-07 * T2 - - 3.26706467e-11 * T3; + result += + y[93] * + (-6.21036925e+00 + 4.32775972e-02 * T - 2.81669161e-05 * T2 + + 1.05480176e-08 * T3 - 1.63353233e-12 * T4 + 3.52488620e+04 * invT) * + 0.0097908670791885; // species 94: A1C2H* - species[94] = +8.36668645e-02 - 1.74021272e-04 * T + 1.41085698e-07 * T2 - - 4.07267940e-11 * T3; + result += + y[94] * + (-5.42757639e+00 + 4.18334322e-02 * T - 2.90035454e-05 * T2 + + 1.17571415e-08 * T3 - 2.03633970e-12 * T4 + 6.73302359e+04 * invT) * + 0.0098884581915988; // species 95: A1C2H3* - species[95] = +8.67033297e-02 - 1.50859592e-04 * T + 9.03419562e-08 * T2 - - 1.36272567e-11 * T3; + result += + y[95] * + (-6.36214520e+00 + 4.33516648e-02 * T - 2.51432653e-05 * T2 + + 7.52849635e-09 * T3 - 6.81362836e-13 * T4 + 4.77818209e+04 * invT) * + 0.0096951834328706; // species 96: A2- - species[96] = +1.02924518e-01 - 1.66854402e-04 * T + 8.16406149e-08 * T2 - - 2.89823822e-12 * T3; + result += + y[96] * + (-9.02718034e+00 + 5.14622590e-02 * T - 2.78090670e-05 * T2 + + 6.80338458e-09 * T3 - 1.44911911e-13 * T4 + 5.01363344e+04 * invT) * + 0.0078637371624491; // species 97: A2 - species[97] = +1.05376008e-01 - 1.60342138e-04 * T + 6.55637922e-08 * T2 + - 5.68266424e-12 * T3; + result += + y[97] * + (-9.72434585e+00 + 5.26880040e-02 * T - 2.67236897e-05 * T2 + + 5.46364935e-09 * T3 + 2.84133212e-13 * T4 + 1.66588912e+04 * invT) * + 0.0078018942999360; // species 98: A2* - species[98] = +1.03041289e-01 - 1.67638200e-04 * T + 8.29475178e-08 * T2 - - 3.55536883e-12 * T3; + result += + y[98] * + (-9.00768796e+00 + 5.15206445e-02 * T - 2.79396999e-05 * T2 + + 6.91229315e-09 * T3 - 1.77768442e-13 * T4 + 4.99740633e+04 * invT) * + 0.0078637371624491; // species 99: A2C2H2A - species[99] = +1.35043130e-01 - 2.59583684e-04 * T + 1.88166099e-07 * T2 - - 4.65394308e-11 * T3; + result += + y[99] * + (-1.02678487e+01 + 6.75215650e-02 * T - 4.32639473e-05 * T2 + + 1.56805083e-08 * T3 - 2.32697154e-12 * T4 + 5.64832554e+04 * invT) * + 0.0065272447194590; // species 100: A2C2H2B - species[100] = +1.34825796e-01 - 2.57924546e-04 * T + 1.84344128e-07 * T2 - - 4.37868624e-11 * T3; + result += + y[100] * + (-1.03851882e+01 + 6.74128980e-02 * T - 4.29874243e-05 * T2 + + 1.53620107e-08 * T3 - 2.18934312e-12 * T4 + 5.63724233e+04 * invT) * + 0.0065272447194590; // species 101: A2C2HA - species[101] = +1.26053176e-01 - 2.34998248e-04 * T + 1.61037294e-07 * T2 - - 3.54184923e-11 * T3; + result += + y[101] * + (-9.23047877e+00 + 6.30265880e-02 * T - 3.91663747e-05 * T2 + + 1.34197745e-08 * T3 - 1.77092462e-12 * T4 + 4.23747629e+04 * invT) * + 0.0065704749139268; // species 102: A2C2HB - species[102] = +1.26247551e-01 - 2.36281484e-04 * T + 1.63196209e-07 * T2 - - 3.65033868e-11 * T3; + result += + y[102] * + (-9.22579974e+00 + 6.31237755e-02 * T - 3.93802473e-05 * T2 + + 1.35996841e-08 * T3 - 1.82516934e-12 * T4 + 4.25495114e+04 * invT) * + 0.0065704749139268; // species 103: A2C2HA* - species[103] = +1.22557991e-01 - 2.37474552e-04 * T + 1.72182085e-07 * T2 - - 4.20234524e-11 * T3; + result += + y[103] * + (-8.36585075e+00 + 6.12789955e-02 * T - 3.95790920e-05 * T2 + + 1.43485070e-08 * T3 - 2.10117262e-12 * T4 + 7.69836555e+04 * invT) * + 0.0066142815567373; // species 104: A2C2HB* - species[104] = +1.22525336e-01 - 2.37482562e-04 * T + 1.72293353e-07 * T2 - - 4.20931060e-11 * T3; + result += + y[104] * + (-8.35510706e+00 + 6.12626680e-02 * T - 3.95804270e-05 * T2 + + 1.43577795e-08 * T3 - 2.10465530e-12 * T4 + 7.73354743e+04 * invT) * + 0.0066142815567373; // species 105: A2R5 - species[105] = +1.25536790e-01 - 2.07292090e-04 * T + 1.05896739e-07 * T2 - - 6.58033536e-12 * T3; + result += + y[105] * + (-1.15497902e+01 + 6.27683950e-02 * T - 3.45486817e-05 * T2 + + 8.82472825e-09 * T3 - 3.29016768e-13 * T4 + 2.94426605e+04 * invT) * + 0.0065704749139268; // species 106: A2R5- - species[106] = +1.22277213e-01 - 2.09865018e-04 * T + 1.16383923e-07 * T2 - - 1.26515864e-11 * T3; + result += + y[106] * + (-1.07969902e+01 + 6.11386065e-02 * T - 3.49775030e-05 * T2 + + 9.69866022e-09 * T3 - 6.32579322e-13 * T4 + 6.24840181e+04 * invT) * + 0.0066142815567373; // species 107: A2R5C2H2 - species[107] = +1.45400515e-01 - 2.56719898e-04 * T + 1.54760560e-07 * T2 - - 2.40696945e-11 * T3; + result += + y[107] * + (-1.07988874e+01 + 7.27002575e-02 * T - 4.27866497e-05 * T2 + + 1.28967134e-08 * T3 - 1.20348472e-12 * T4 + 6.87094743e+04 * invT) * + 0.0056425129495672; // species 108: A2R5C2H - species[108] = +1.45413562e-01 - 2.78401612e-04 * T + 1.96509898e-07 * T2 - - 4.55346384e-11 * T3; + result += + y[108] * + (-1.09519960e+01 + 7.27067810e-02 * T - 4.64002687e-05 * T2 + + 1.63758248e-08 * T3 - 2.27673192e-12 * T4 + 5.53993662e+04 * invT) * + 0.0056747891815819; // species 109: A2R5C2H* - species[109] = +1.41918164e-01 - 2.80742734e-04 * T + 2.07294714e-07 * T2 - - 5.19152060e-11 * T3; + result += + y[109] * + (-1.00909003e+01 + 7.09590820e-02 * T - 4.67904557e-05 * T2 + + 1.72745595e-08 * T3 - 2.59576030e-12 * T4 + 8.92211518e+04 * invT) * + 0.0057074367901375; // species 110: P2 - species[110] = +1.42163159e-01 - 2.66994898e-04 * T + 1.86151715e-07 * T2 - - 4.23066656e-11 * T3; + result += + y[110] * + (-1.29438051e+01 + 7.10815795e-02 * T - 4.44991497e-05 * T2 + + 1.55126429e-08 * T3 - 2.11533328e-12 * T4 + 2.01936932e+04 * invT) * + 0.0064845796695458; // species 111: P2- - species[111] = +1.25210503e-01 - 1.96743645e-04 * T + 8.27802525e-08 * T2 + - 6.71817380e-12 * T3; + result += + y[111] * + (-1.05009173e+01 + 6.26052515e-02 * T - 3.27906074e-05 * T2 + + 6.89835438e-09 * T3 + 3.35908690e-13 * T4 + 5.29903482e+04 * invT) * + 0.0065272447194590; // species 112: A3- - species[112] = +1.41187077e-01 - 2.27062856e-04 * T + 1.07752607e-07 * T2 - - 1.80084813e-12 * T3; + result += + y[112] * + (-1.18881743e+01 + 7.05935385e-02 * T - 3.78438093e-05 * T2 + + 8.97938392e-09 * T3 - 9.00424064e-14 * T4 + 5.70158539e+04 * invT) * + 0.0056425129495672; // species 113: A3 - species[113] = +1.43758163e-01 - 2.21738248e-04 * T + 9.36540423e-08 * T2 + - 5.83900928e-12 * T3; + result += + y[113] * + (-1.25461369e+01 + 7.18790815e-02 * T - 3.69563747e-05 * T2 + + 7.80450353e-09 * T3 + 2.91950464e-13 * T4 + 2.21687904e+04 * invT) * + 0.0056106017931483; // species 114: A3* - species[114] = +1.41187077e-01 - 2.27062856e-04 * T + 1.07752607e-07 * T2 - - 1.80084813e-12 * T3; + result += + y[114] * + (-1.18881743e+01 + 7.05935385e-02 * T - 3.78438093e-05 * T2 + + 8.97938392e-09 * T3 - 9.00424064e-14 * T4 + 5.70158539e+04 * invT) * + 0.0056425129495672; // species 115: A3R5- - species[115] = +1.60371016e-01 - 2.70058006e-04 * T + 1.42813228e-07 * T2 - - 1.17464921e-11 * T3; + result += + y[115] * + (-1.35419370e+01 + 8.01855080e-02 * T - 4.50096677e-05 * T2 + + 1.19011023e-08 * T3 - 5.87324606e-13 * T4 + 6.87107686e+04 * invT) * + 0.0049689934806806; // species 116: A3R5 - species[116] = +1.62862647e-01 - 2.63934112e-04 * T + 1.27318159e-07 * T2 - - 3.41268690e-12 * T3; + result += + y[116] * + (-1.42241574e+01 + 8.14313235e-02 * T - 4.39890187e-05 * T2 + + 1.06098466e-08 * T3 - 1.70634345e-13 * T4 + 3.44430693e+04 * invT) * + 0.0049442290957994; // species 117: A4 - species[117] = +1.60878843e-01 - 2.55439434e-04 * T + 1.17275669e-07 * T2 + - 2.97596450e-13 * T3; + result += + y[117] * + (-1.41524443e+01 + 8.04394215e-02 * T - 4.25732390e-05 * T2 + + 9.77297245e-09 * T3 + 1.48798225e-14 * T4 + 2.49673872e+04 * invT) * + 0.0049442290957994; // species 118: A4- - species[118] = +1.57657515e-01 - 2.58487266e-04 * T + 1.28588902e-07 * T2 - - 6.17967516e-12 * T3; + result += + y[118] * + (-1.33671835e+01 + 7.88287575e-02 * T - 4.30812110e-05 * T2 + + 1.07157418e-08 * T3 - 3.08983758e-13 * T4 + 6.27797890e+04 * invT) * + 0.0049689934806806; // species 119: A4R5 - species[119] = +1.79658022e-01 - 2.96379800e-04 * T + 1.49316631e-07 * T2 - - 8.25749340e-12 * T3; + result += + y[119] * + (-1.57695663e+01 + 8.98290110e-02 * T - 4.93966333e-05 * T2 + + 1.24430526e-08 * T3 - 4.12874670e-13 * T4 + 3.78467972e+04 * invT) * + 0.0044193425785980; // species 120: FLTN - species[120] = +1.60319722e-01 - 2.52904508e-04 * T + 1.12814732e-07 * T2 + - 2.73935682e-12 * T3; + result += + y[120] * + (-1.39396091e+01 + 8.01598610e-02 * T - 4.21507513e-05 * T2 + + 9.40122770e-09 * T3 + 1.36967841e-13 * T4 + 2.91084888e+04 * invT) * + 0.0049442290957994; // species 121: C5H6 - species[121] = +6.06953453e-02 - 9.21105674e-05 * T + 3.85371603e-08 * T2 + - 2.96485941e-12 * T3; + result += + y[121] * + (-6.13691194e+00 + 3.03476727e-02 * T - 1.53517612e-05 * T2 + + 3.21143002e-09 * T3 + 1.48242970e-13 * T4 + 1.53675713e+04 * invT) * + 0.0151279064490265; // species 122: C5H5 - species[122] = +9.72391818e-02 - 3.39158276e-04 * T + 4.55456001e-07 * T2 - - 2.04830192e-10 * T3; + result += + y[122] * + (-8.37844042e+00 + 4.86195909e-02 * T - 5.65263793e-05 * T2 + + 3.79546668e-08 * T3 - 1.02415096e-11 * T4 + 3.05514662e+04 * invT) * + 0.0153621629925494; // species 123: T-C5H5O - species[123] = +3.23225720e-02 + 5.78018160e-05 * T - 2.12041839e-07 * T2 + - 1.33628696e-10 * T3; + result += + y[123] * + (-7.69563990e-01 + 1.61612860e-02 * T + 9.63363600e-06 * T2 - + 1.76701532e-08 * T3 + 6.68143480e-12 * T4 + 5.55547240e+03 * invT) * + 0.0123313685352800; // species 124: C5H4O - species[124] = +6.14329196e-02 - 1.18429847e-04 * T + 8.49700068e-08 * T2 - - 2.01090454e-11 * T3; + result += + y[124] * + (-4.64380971e+00 + 3.07164598e-02 * T - 1.97383079e-05 * T2 + + 7.08083390e-09 * T3 - 1.00545227e-12 * T4 + 5.46809680e+03 * invT) * + 0.0124865769298005; // species 125: S-C5H5O - species[125] = +5.25816790e-02 - 5.77130260e-05 * T - 1.01656437e-08 * T2 + - 2.53445596e-11 * T3; + result += + y[125] * + (-4.07776000e+00 + 2.62908395e-02 * T - 9.61883767e-06 * T2 - + 8.47136975e-10 * T3 + 1.26722798e-12 * T4 + 2.55104550e+04 * invT) * + 0.0123313685352800; // species 126: C9H8 - species[126] = +9.77657067e-02 - 1.46087195e-04 * T + 5.64885030e-08 * T2 + - 7.36132852e-12 * T3; + result += + y[126] * + (-9.12447817e+00 + 4.88828533e-02 * T - 2.43478658e-05 * T2 + + 4.70737525e-09 * T3 + 3.68066426e-13 * T4 + 1.86589996e+04 * invT) * + 0.0086085930976301; // species 127: C9H7 - species[127] = +1.03421636e-01 - 1.84684679e-04 * T + 1.12686887e-07 * T2 - - 1.76242108e-11 * T3; + result += + y[127] * + (-9.73685384e+00 + 5.17108180e-02 * T - 3.07807798e-05 * T2 + + 9.39057395e-09 * T3 - 8.81210540e-13 * T4 + 3.31641009e+04 * invT) * + 0.0086839477226347; // species 128: A1CH2 - species[128] = +8.35201507e-02 - 1.48340017e-04 * T + 9.39461541e-08 * T2 - - 1.69468347e-11 * T3; + result += + y[128] * + (-7.07053038e+00 + 4.17600754e-02 * T - 2.47233361e-05 * T2 + + 7.82884618e-09 * T3 - 8.47341736e-13 * T4 + 2.35894712e+04 * invT) * + 0.0109729735661067; // species 129: C9H6O - species[129] = +9.69323286e-02 - 1.63539731e-04 * T + 8.90098422e-08 * T2 - - 8.99973568e-12 * T3; + result += + y[129] * + (-7.53928778e+00 + 4.84661643e-02 * T - 2.72566219e-05 * T2 + + 7.41748685e-09 * T3 - 4.49986784e-13 * T4 + 6.88883578e+03 * invT) * + 0.0076836783304904; // species 130: O-C6H4 - species[130] = +5.74016575e-02 - 9.85968738e-05 * T + 5.72041449e-08 * T2 - - 7.81722836e-12 * T3; + result += + y[130] * + (-4.46229657e+00 + 2.87008288e-02 * T - 1.64328123e-05 * T2 + + 4.76701207e-09 * T3 - 3.90861418e-13 * T4 + 5.25223614e+04 * invT) * + 0.0131409498278536; // species 131: A1CH3 - species[131] = +6.85427145e-02 - 7.14226048e-05 * T - 1.25819293e-08 * T2 + - 2.96711918e-11 * T3; + result += + y[131] * + (-5.54072038e+00 + 3.42713573e-02 * T - 1.19037675e-05 * T2 - + 1.04849410e-09 * T3 + 1.48355959e-12 * T4 + 4.64121087e+03 * invT) * + 0.0108529319195581; // species 132: A1OH - species[132] = +6.60135435e-02 - 7.85915636e-05 * T - 1.08676179e-08 * T2 + - 3.44966244e-11 * T3; + result += + y[132] * + (-4.56571190e+00 + 3.30067717e-02 * T - 1.30985939e-05 * T2 - + 9.05634825e-10 * T3 + 1.72483122e-12 * T4 - 1.31101467e+04 * invT) * + 0.0106255246352789; // species 133: HOA1CH3 - species[133] = +6.91527256e-02 - 5.76171318e-05 * T - 5.18737950e-08 * T2 + - 5.45306672e-11 * T3; + result += + y[133] * + (-3.49882920e+00 + 3.45763628e-02 * T - 9.60285530e-06 * T2 - + 4.32281625e-09 * T3 + 2.72653336e-12 * T4 - 1.76336196e+04 * invT) * + 0.0092472720547439; // species 134: OA1CH3 - species[134] = +7.84259616e-02 - 1.24161381e-04 * T + 6.51500841e-08 * T2 - - 6.63114120e-12 * T3; + result += + y[134] * + (-4.88641950e+00 + 3.92129808e-02 * T - 2.06935634e-05 * T2 + + 5.42917367e-09 * T3 - 3.31557060e-13 * T4 + 4.71681386e+02 * invT) * + 0.0093342792069596; // species 135: A1CH2O - species[135] = +7.85832217e-02 - 1.11423750e-04 * T + 3.58994055e-08 * T2 + - 1.00761790e-11 * T3; + result += + y[135] * + (-5.75332952e+00 + 3.92916108e-02 * T - 1.85706249e-05 * T2 + + 2.99161712e-09 * T3 + 5.03808950e-13 * T4 + 1.31155256e+04 * invT) * + 0.0093342792069596; // species 136: A1CH2OH - species[136] = +2.38770620e-02 + 1.68101603e-04 * T - 4.01956758e-07 * T2 + - 2.27975550e-10 * T3; + result += + y[136] * + (+1.85739935e+00 + 1.19385310e-02 * T + 2.80169339e-05 * T2 - + 3.34963965e-08 * T3 + 1.13987775e-11 * T4 - 1.37956049e+04 * invT) * + 0.0092472720547439; // species 137: A1CHO - species[137] = +6.92891889e-02 - 8.65207018e-05 * T + 1.03161329e-08 * T2 + - 1.92404104e-11 * T3; + result += + y[137] * + (-4.47171048e+00 + 3.46445945e-02 * T - 1.44201170e-05 * T2 + + 8.59677740e-10 * T3 + 9.62020522e-13 * T4 - 6.14558774e+03 * invT) * + 0.0094229392031963; // species 138: A1O - species[138] = +7.03951529e-02 - 1.18511242e-04 * T + 6.38728869e-08 * T2 - - 5.80674704e-12 * T3; + result += + y[138] * + (-5.51502441e+00 + 3.51975764e-02 * T - 1.97518737e-05 * T2 + + 5.32274058e-09 * T3 - 2.90337352e-13 * T4 + 5.19173466e+03 * invT) * + 0.0107405617313786; // species 139: A1CH3* - species[139] = +6.65870094e-02 - 7.99450076e-05 * T + 6.14042391e-09 * T2 + - 1.99423756e-11 * T3; + result += + y[139] * + (-4.91657299e+00 + 3.32935047e-02 * T - 1.33241679e-05 * T2 + + 5.11701993e-10 * T3 + 9.97118780e-13 * T4 + 3.54243469e+04 * invT) * + 0.0109729735661067; // species 140: A1C2H4 - species[140] = +4.59053158e-02 + 7.56514462e-05 * T - 2.73710223e-07 * T2 + - 1.70235871e-10 * T3; + result += + y[140] * + (-2.66700893e-01 + 2.29526579e-02 * T + 1.26085744e-05 * T2 - + 2.28091853e-08 * T3 + 8.51179356e-12 * T4 + 2.61572945e+04 * invT) * + 0.0095093191327501; // species 141: A1C2H5 - species[141] = +3.59132829e-02 + 1.50844495e-04 * T - 3.95712903e-07 * T2 + - 2.29898721e-10 * T3; + result += + y[141] * + (+2.40767220e-01 + 1.79566415e-02 * T + 2.51407491e-05 * T2 - + 3.29760752e-08 * T3 + 1.14949361e-11 * T4 + 1.18391719e+03 * invT) * + 0.0094190339838746; // species 142: C8H9O2 - species[142] = +8.98132066e-02 - 9.87371016e-05 * T - 1.21903704e-08 * T2 + - 3.82863574e-11 * T3; + result += + y[142] * + (-4.87929417e+00 + 4.49066033e-02 * T - 1.64561836e-05 * T2 - + 1.01586420e-09 * T3 + 1.91431787e-12 * T4 + 1.81922098e+04 * invT) * + 0.0072908616340279; // species 143: C8H8OOH - species[143] = +8.98132066e-02 - 9.87371016e-05 * T - 1.21903704e-08 * T2 + - 3.82863574e-11 * T3; + result += + y[143] * + (-4.87929417e+00 + 4.49066033e-02 * T - 1.64561836e-05 * T2 - + 1.01586420e-09 * T3 + 1.91431787e-12 * T4 + 1.81922098e+04 * invT) * + 0.0072908616340279; // species 144: OC8H7OOH - species[144] = +9.24900716e-02 - 1.21945919e-04 * T + 2.36955082e-08 * T2 + - 2.16410786e-11 * T3; + result += + y[144] * + (-2.93576547e+00 + 4.62450358e-02 * T - 2.03243198e-05 * T2 + + 1.97462569e-09 * T3 + 1.08205393e-12 * T4 - 2.01714879e+04 * invT) * + 0.0065725045843219; // species 145: A1CH3CH3 - species[145] = +7.17789316e-02 - 5.11222064e-05 * T - 5.24612325e-08 * T2 + - 4.91427824e-11 * T3; + result += + y[145] * + (-4.46066830e+00 + 3.58894658e-02 * T - 8.52036773e-06 * T2 - + 4.37176937e-09 * T3 + 2.45713912e-12 * T4 + 1.62314629e+02 * invT) * + 0.0094190339838746; // species 146: A1CH3CH2 - species[146] = +8.70708264e-02 - 1.29149961e-04 * T + 5.53945926e-08 * T2 + - 1.99148715e-12 * T3; + result += + y[146] * + (-6.06171538e+00 + 4.35354132e-02 * T - 2.15249935e-05 * T2 + + 4.61621605e-09 * T3 + 9.95743576e-14 * T4 + 1.90750247e+04 * invT) * + 0.0095093191327501; // species 147: A1CH3CHO - species[147] = +7.20780836e-02 - 6.47157548e-05 * T - 3.13545540e-08 * T2 + - 3.94426382e-11 * T3; + result += + y[147] * + (-3.28640538e+00 + 3.60390418e-02 * T - 1.07859591e-05 * T2 - + 2.61287950e-09 * T3 + 1.97213191e-12 * T4 - 1.07389561e+04 * invT) * + 0.0083228604006625; // species 148: A2CH3 - species[148] = +1.09244669e-01 - 1.42262209e-04 * T + 2.83118204e-08 * T2 + - 2.41126540e-11 * T3; + result += + y[148] * + (-8.20788596e+00 + 5.46223345e-02 * T - 2.37103682e-05 * T2 + + 2.35931837e-09 * T3 + 1.20563270e-12 * T4 + 1.21406213e+04 * invT) * + 0.0070322993509188; // species 149: A1CHOCH2 - species[149] = +8.75542631e-02 - 1.43421310e-04 * T + 7.72993560e-08 * T2 - - 8.01835396e-12 * T3; + result += + y[149] * + (-4.91654934e+00 + 4.37771316e-02 * T - 2.39035516e-05 * T2 + + 6.44161300e-09 * T3 - 4.00917698e-13 * T4 + 8.48223476e+03 * invT) * + 0.0083932753078234; // species 150: A1CHOCHO - species[150] = +7.25550600e-02 - 7.94890756e-05 * T - 8.40819933e-09 * T2 + - 2.88799998e-11 * T3; + result += + y[150] * + (-2.05921174e+00 + 3.62775300e-02 * T - 1.32481793e-05 * T2 - + 7.00683277e-10 * T3 + 1.44399999e-12 * T4 - 2.09983131e+04 * invT) * + 0.0074552313358284; // species 151: A2OH - species[151] = +7.68099506e-02 - 3.07186046e-05 * T - 1.21397290e-07 * T2 + - 9.35039116e-11 * T3; + result += + y[151] * + (-3.08768263e+00 + 3.84049753e-02 * T - 5.11976743e-06 * T2 - + 1.01164408e-08 * T3 + 4.67519558e-12 * T4 - 6.29056385e+03 * invT) * + 0.0069361114771837; // species 152: A2CH2 - species[152] = +1.23840886e-01 - 2.16467164e-04 * T + 1.30104527e-07 * T2 - - 2.00715098e-11 * T3; + result += + y[152] * + (-1.03327958e+01 + 6.19204430e-02 * T - 3.60778607e-05 * T2 + + 1.08420439e-08 * T3 - 1.00357549e-12 * T4 + 3.25141112e+04 * invT) * + 0.0070825040901461; // species 153: A2CH2O - species[153] = +1.18258386e-01 - 1.78521972e-04 * T + 7.20706269e-08 * T2 + - 6.53204664e-12 * T3; + result += + y[153] * + (-8.78907165e+00 + 5.91291930e-02 * T - 2.97536620e-05 * T2 + + 6.00588557e-09 * T3 + 3.26602332e-13 * T4 + 2.40306202e+04 * invT) * + 0.0063616469031503; // species 154: A2CHO - species[154] = +9.83093630e-02 - 9.09690678e-05 * T - 6.05425032e-08 * T2 + - 7.08596536e-11 * T3; + result += + y[154] * + (-5.87929110e+00 + 4.91546815e-02 * T - 1.51615113e-05 * T2 - + 5.04520860e-09 * T3 + 3.54298268e-12 * T4 + 1.63189711e+03 * invT) * + 0.0064027045023818; // species 155: A2O - species[155] = +6.11354512e-02 + 6.40302166e-05 * T - 2.98285587e-07 * T2 + - 1.91996017e-10 * T3; + result += + y[155] * + (-2.15176448e+00 + 3.05677256e-02 * T + 1.06717028e-05 * T2 - + 2.48571322e-08 * T3 + 9.59980086e-12 * T4 + 1.14058756e+04 * invT) * + 0.0069849474382705; // species 156: OC6H4O - species[156] = +6.60964467e-02 - 1.13595488e-04 * T + 6.74703093e-08 * T2 - - 1.06939868e-11 * T3; + result += + y[156] * + (-3.04371804e+00 + 3.30482234e-02 * T - 1.89325813e-05 * T2 + + 5.62252577e-09 * T3 - 5.34699342e-13 * T4 - 1.24369410e+04 * invT) * + 0.0092510361160450; // species 157: N2 - species[157] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; + result += + y[157] * + (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * + 0.0356964374955379; } else { // species 0: H - species[0] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; + result += + y[0] * + (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; // species 1: O2 - species[1] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; + result += + y[1] * + (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * + 0.0312519532470779; // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; + result += + y[2] * + (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * + 0.0625039064941559; // species 3: OH - species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; + result += + y[3] * + (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * + 0.0587993179279120; // species 4: H2 - species[4] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; + result += + y[4] * + (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * + 0.4960317460317460; // species 5: H2O - species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; + result += + y[5] * + (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * + 0.0555092978073827; // species 6: CO2 - species[6] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; + result += + y[6] * + (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * + 0.0227226249176305; // species 7: HO2 - species[7] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; + result += + y[7] * + (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * + 0.0302975216627280; // species 8: H2O2 - species[8] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; + result += + y[8] * + (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * + 0.0293996589639560; // species 9: CO - species[9] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; + result += + y[9] * + (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * + 0.0357015351660121; // species 10: HCO - species[10] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; + result += + y[10] * + (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * + 0.0344613688055690; // species 11: C - species[11] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - - 1.94911157e-14 * T3; + result += + y[11] * + (+1.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + + 9.35727573e-12 * T3 - 9.74555786e-16 * T4 + 8.54512953e+04 * invT) * + 0.0832570144034635; // species 12: CH - species[12] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + - 7.04317532e-14 * T3; + result += + y[12] * + (+1.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - + 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * + 0.0768108149627468; // species 13: T-CH2 - species[13] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; + result += + y[13] * + (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * + 0.0712910814857061; // species 14: CH3 - species[14] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - - 7.16696640e-14 * T3; + result += + y[14] * + (+1.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + + 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + 1.65095130e+04 * invT) * + 0.0665114732291320; // species 15: CH2O - species[15] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; + result += + y[15] * + (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * + 0.0333044694598015; // species 16: HCCO - species[16] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - - 7.76313280e-14 * T3; + result += + y[16] * + (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * + 0.0243730044602598; // species 17: C2H - species[17] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - - 7.08931080e-14 * T3; + result += + y[17] * + (+2.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + + 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * + 0.0399520575309628; // species 18: CH2CO - species[18] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - - 3.17935280e-13 * T3; + result += + y[18] * + (+3.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + + 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.55105311e+03 * invT) * + 0.0237885672145967; // species 19: C2H2 - species[19] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; + result += + y[19] * + (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * + 0.0384054074813734; // species 20: S-CH2 - species[20] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; + result += + y[20] * + (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * + 0.0712910814857061; // species 22: CH3OH - species[22] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - - 4.68240880e-13 * T3; + result += + y[22] * + (+7.89707910e-01 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + + 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * + 0.0312090381374446; // species 23: CH2OH - species[23] = +8.64576797e-03 - 7.50202240e-06 * T + 2.36170391e-09 * T2 - - 2.59421680e-13 * T3; + result += + y[23] * + (+2.69266569e+00 + 4.32288399e-03 * T - 1.25033707e-06 * T2 + + 1.96808659e-10 * T3 - 1.29710840e-14 * T4 - 3.24250627e+03 * invT) * + 0.0322227234645872; // species 24: CH3O - species[24] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - - 8.45046400e-14 * T3; + result += + y[24] * + (+2.77079900e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832520e+02 * invT) * + 0.0322227234645872; // species 25: CH4 - species[25] = +1.00263099e-02 - 6.63322476e-06 * T + 1.60944941e-09 * T2 - - 1.25878703e-13 * T3; + result += + y[25] * + (+6.53262260e-01 + 5.01315495e-03 * T - 1.10553746e-06 * T2 + + 1.34120785e-10 * T3 - 6.29393516e-15 * T4 - 1.00095936e+04 * invT) * + 0.0623324814560868; // species 26: CH3O2 - species[26] = +9.00194542e-03 - 6.48508618e-06 * T + 1.57308815e-09 * T2 - - 1.25705201e-13 * T3; + result += + y[26] * + (+4.92505819e+00 + 4.50097271e-03 * T - 1.08084770e-06 * T2 + + 1.31090679e-10 * T3 - 6.28526006e-15 * T4 - 1.53258958e+03 * invT) * + 0.0212616673399528; // species 27: C2H3 - species[27] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; + result += + y[27] * + (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * + 0.0369740442209569; // species 28: C2H4 - species[28] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; + result += + y[28] * + (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * + 0.0356455407428531; // species 29: C2H5 - species[29] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; + result += + y[29] * + (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * + 0.0344091941366733; // species 30: HCCOH - species[30] = +6.79236000e-03 - 5.13171280e-06 * T + 1.34963523e-09 * T2 - - 1.19760404e-13 * T3; + result += + y[30] * + (+4.92382910e+00 + 3.39618000e-03 * T - 8.55285467e-07 * T2 + + 1.12469603e-10 * T3 - 5.98802020e-15 * T4 + 7.26462600e+03 * invT) * + 0.0237885672145967; // species 31: CH2CHO - species[31] = +1.72400021e-02 - 1.95426424e-05 * T + 7.99667016e-09 * T2 - - 1.12848031e-12 * T3; + result += + y[31] * + (+1.42606357e+00 + 8.62000105e-03 * T - 3.25710706e-06 * T2 + + 6.66389180e-10 * T3 - 5.64240156e-14 * T4 + 8.33106990e+02 * invT) * + 0.0232315019165989; // species 32: CH3CHO - species[32] = +1.76802373e-02 - 1.73080548e-05 * T + 6.11041767e-09 * T2 - - 7.50523740e-13 * T3; + result += + y[32] * + (+1.68543112e+00 + 8.84011865e-03 * T - 2.88467580e-06 * T2 + + 5.09201472e-10 * T3 - 3.75261870e-14 * T4 - 2.21653701e+04 * invT) * + 0.0226999296302181; // species 33: H2C2 - species[33] = +4.75628040e-03 - 3.26020180e-06 * T + 7.63884180e-10 * T2 - - 5.95455160e-14 * T3; + result += + y[33] * + (+3.27803400e+00 + 2.37814020e-03 * T - 5.43366967e-07 * T2 + + 6.36570150e-11 * T3 - 2.97727580e-15 * T4 + 4.83166880e+04 * invT) * + 0.0384054074813734; // species 34: C2H5O - species[34] = +2.09503959e-02 - 1.87858350e-05 * T + 4.69321881e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[34] * + (+1.46262349e+00 + 1.04751979e-02 * T - 3.13097250e-06 * T2 + + 3.91101567e-10 * T3 + 0.00000000e+00 * T4 - 3.83932658e+03 * invT) * + 0.0221921395441735; // species 35: N-C3H7 - species[35] = +1.60415400e-02 - 1.05631934e-05 * T + 2.28763209e-09 * T2 - - 1.57413848e-13 * T3; + result += + y[35] * + (+6.70404050e+00 + 8.02077000e-03 * T - 1.76053223e-06 * T2 + + 1.90636007e-10 * T3 - 7.87069240e-15 * T4 + 8.29795310e+03 * invT) * + 0.0232077792476038; // species 36: C2H6 - species[36] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; + result += + y[36] * + (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * + 0.0332557366145660; // species 37: C3H8 - species[37] = +1.88722390e-02 - 1.25436982e-05 * T + 2.74426947e-09 * T2 - - 1.91352276e-13 * T3; + result += + y[37] * + (+6.53413680e+00 + 9.43611950e-03 * T - 2.09061637e-06 * T2 + + 2.28689123e-10 * T3 - 9.56761380e-15 * T4 - 1.64675160e+04 * invT) * + 0.0226772796335352; // species 38: C3H6 - species[38] = +2.89513070e-02 - 3.13203638e-05 * T + 1.23432960e-08 * T2 - - 1.69230056e-12 * T3; + result += + y[38] * + (-5.28302018e-01 + 1.44756535e-02 * T - 5.22006063e-06 * T2 + + 1.02860800e-09 * T3 - 8.46150282e-14 * T4 + 1.12603387e+03 * invT) * + 0.0237636938285687; // species 39: C3H3 - species[39] = +9.34063166e-03 - 7.50110708e-06 * T + 2.07046895e-09 * T2 - - 1.84329998e-13 * T3; + result += + y[39] * + (+5.14915291e+00 + 4.67031583e-03 * T - 1.25018451e-06 * T2 + + 1.72539079e-10 * T3 - 9.21649988e-15 * T4 + 3.83854848e+04 * invT) * + 0.0256036049875823; // species 40: P-C3H4 - species[40] = +1.85524496e-02 - 1.91005354e-05 * T + 7.19854110e-09 * T2 - - 9.49941028e-13 * T3; + result += + y[40] * + (+1.81460543e+00 + 9.27622480e-03 * T - 3.18342256e-06 * T2 + + 5.99878425e-10 * T3 - 4.74970514e-14 * T4 + 2.07010771e+04 * invT) * + 0.0249594409085237; // species 41: A-C3H4 - species[41] = +1.95080128e-02 - 2.08122732e-05 * T + 8.10495519e-09 * T2 - - 1.10029732e-12 * T3; + result += + y[41] * + (+1.56128757e+00 + 9.75400640e-03 * T - 3.46871220e-06 * T2 + + 6.75412933e-10 * T3 - 5.50148658e-14 * T4 + 2.13894289e+04 * invT) * + 0.0249594409085237; // species 42: S-C3H5 - species[42] = +2.35513249e-02 - 2.56509112e-05 * T + 1.01873767e-08 * T2 - - 1.40717890e-12 * T3; + result += + y[42] * + (+1.02509360e+00 + 1.17756625e-02 * T - 4.27515187e-06 * T2 + + 8.48948055e-10 * T3 - 7.03589448e-14 * T4 + 3.11812042e+04 * invT) * + 0.0243468945535997; // species 43: N-C4H3 - species[43] = +1.19580846e-02 - 1.05343135e-05 * T + 3.29945625e-09 * T2 - - 3.53606700e-13 * T3; + result += + y[43] * + (+6.25330164e+00 + 5.97904230e-03 * T - 1.75571892e-06 * T2 + + 2.74954688e-10 * T3 - 1.76803350e-14 * T4 + 6.28977574e+04 * invT) * + 0.0195817341583771; // species 44: C2H3CHO - species[44] = +1.79295837e-02 - 1.60692952e-05 * T + 3.96886125e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[44] * + (+4.56154592e+00 + 8.96479185e-03 * T - 2.67821586e-06 * T2 + + 3.30738438e-10 * T3 + 0.00000000e+00 * T4 - 1.29035886e+04 * invT) * + 0.0178367579908676; // species 45: A-C3H5 - species[45] = +2.36401575e-02 - 2.55782900e-05 * T + 1.01051562e-08 * T2 - - 1.38979780e-12 * T3; + result += + y[45] * + (+1.28794927e+00 + 1.18200788e-02 * T - 4.26304833e-06 * T2 + + 8.42096350e-10 * T3 - 6.94898898e-14 * T4 + 1.83033514e+04 * invT) * + 0.0243468945535997; // species 46: C2O - species[46] = +1.85393945e-03 - 1.03586591e-06 * T + 2.03293869e-10 * T2 - - 1.41326095e-14 * T3; + result += + y[46] * + (+4.42468378e+00 + 9.26969725e-04 * T - 1.72644319e-07 * T2 + + 1.69411557e-11 * T3 - 7.06630474e-16 * T4 + 3.31537194e+04 * invT) * + 0.0249868818870093; // species 47: C4H4 - species[47] = +1.93139904e-02 - 1.96239302e-05 * T + 7.29015162e-09 * T2 - - 9.48398952e-13 * T3; + result += + y[47] * + (+3.97237210e+00 + 9.65699520e-03 * T - 3.27065503e-06 * T2 + + 6.07512635e-10 * T3 - 4.74199476e-14 * T4 + 3.30561454e+04 * invT) * + 0.0192027037406867; // species 48: C3H2 - species[48] = +3.85560826e-03 - 1.64685993e-06 * T - 1.85432578e-10 * T2 + - 1.17245681e-13 * T3; + result += + y[48] * + (+6.67920588e+00 + 1.92780413e-03 * T - 2.74476656e-07 * T2 - + 1.54527148e-11 * T3 + 5.86228404e-15 * T4 + 6.29136323e+04 * invT) * + 0.0262818996557071; // species 49: C3H2O - species[49] = +1.20296564e-02 - 1.21811798e-05 * T + 4.46598783e-09 * T2 - - 5.70353896e-13 * T3; + result += + y[49] * + (+4.51551710e+00 + 6.01482820e-03 * T - 2.03019663e-06 * T2 + + 3.72165652e-10 * T3 - 2.85176948e-14 * T4 + 1.29567538e+04 * invT) * + 0.0185020722320900; // species 50: C4H2 - species[50] = +3.78873223e-03 + 6.12284030e-07 * T - 1.90096507e-09 * T2 + - 4.51720128e-13 * T3; + result += + y[50] * + (+8.75839793e+00 + 1.89436611e-03 * T + 1.02047338e-07 * T2 - + 1.58413756e-10 * T3 + 2.25860064e-14 * T4 + 5.22698696e+04 * invT) * + 0.0199760287654814; // species 51: I-C4H3 - species[51] = +1.21664949e-02 - 1.10185061e-05 * T + 3.57874050e-09 * T2 - - 4.01972368e-13 * T3; + result += + y[51] * + (+6.29283596e+00 + 6.08324745e-03 * T - 1.83641769e-06 * T2 + + 2.98228375e-10 * T3 - 2.00986184e-14 * T4 + 5.71961011e+04 * invT) * + 0.0195817341583771; // species 52: T-C3H5 - species[52] = +2.04649335e-02 - 2.01895624e-05 * T + 7.23472146e-09 * T2 - - 9.06140648e-13 * T3; + result += + y[52] * + (+2.15893724e+00 + 1.02324668e-02 * T - 3.36492707e-06 * T2 + + 6.02893455e-10 * T3 - 4.53070324e-14 * T4 + 2.87351148e+04 * invT) * + 0.0243468945535997; // species 53: C3H5O - species[53] = +2.41301620e-02 - 2.27301788e-05 * T + 5.93702814e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[53] * + (+2.39074577e+00 + 1.20650810e-02 * T - 3.78836313e-06 * T2 + + 4.94752345e-10 * T3 + 0.00000000e+00 * T4 + 9.00757452e+03 * invT) * + 0.0175217269414073; // species 54: C4H - species[54] = +5.23173174e-03 - 3.92680766e-06 * T + 9.02003433e-10 * T2 - - 4.64486184e-14 * T3; + result += + y[54] * + (+6.44964925e+00 + 2.61586587e-03 * T - 6.54467943e-07 * T2 + + 7.51669528e-11 * T3 - 2.32243092e-15 * T4 + 9.30052443e+04 * invT) * + 0.0203865285819131; // species 55: C8H2 - species[55] = +1.08592595e-02 - 7.83309592e-06 * T + 1.90232110e-09 * T2 - - 1.52165262e-13 * T3; + result += + y[55] * + (+1.53586996e+01 + 5.42962975e-03 * T - 1.30551599e-06 * T2 + + 1.58526758e-10 * T3 - 7.60826312e-15 * T4 + 1.02366984e+05 * invT) * + 0.0101932642909565; // species 56: C6H2 - species[56] = +8.77663210e-03 - 6.26592320e-06 * T + 1.51115460e-09 * T2 - - 1.20287684e-13 * T3; + result += + y[56] * + (+1.15328010e+01 + 4.38831605e-03 * T - 1.04432053e-06 * T2 + + 1.25929550e-10 * T3 - 6.01438420e-15 * T4 + 7.97843380e+04 * invT) * + 0.0134985556545450; // species 57: C4H6 - species[57] = +6.01715069e-02 - 8.40115516e-05 * T + 3.99990168e-08 * T2 - - 6.29694760e-12 * T3; + result += + y[57] * + (-9.99531092e+00 + 3.00857534e-02 * T - 1.40019253e-05 * T2 + + 3.33325140e-09 * T3 - 3.14847380e-13 * T4 + 1.49296107e+04 * invT) * + 0.0184870221104784; // species 58: N-C4H5 - species[58] = +2.27534299e-02 - 2.35429396e-05 * T + 8.85754365e-09 * T2 - - 1.16582626e-12 * T3; + result += + y[58] * + (+3.87674639e+00 + 1.13767150e-02 * T - 3.92382327e-06 * T2 + + 7.38128637e-10 * T3 - 5.82913132e-14 * T4 + 4.11081097e+04 * invT) * + 0.0188380679677492; // species 59: I-C4H5 - species[59] = +2.45761440e-02 - 2.61907370e-05 * T + 1.01654438e-08 * T2 - - 1.37407853e-12 * T3; + result += + y[59] * + (+3.34643669e+00 + 1.22880720e-02 * T - 4.36512283e-06 * T2 + + 8.47120312e-10 * T3 - 6.87039266e-14 * T4 + 3.58709780e+04 * invT) * + 0.0188380679677492; // species 60: A1 - species[60] = +4.64122440e-02 - 5.55307072e-05 * T + 2.36673161e-08 * T2 - - 3.44146104e-12 * T3; + result += + y[60] * + (-1.20624061e+00 + 2.32061220e-02 * T - 9.25511787e-06 * T2 + + 1.97227634e-09 * T3 - 1.72073052e-13 * T4 + 8.09883905e+03 * invT) * + 0.0128018024937911; // species 61: N-C7H16 - species[61] = +6.53078671e-02 - 5.89655248e-05 * T + 1.48118018e-08 * T2 + - 0.00000000e+00 * T3; + result += + y[61] * + (+4.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + + 1.23431681e-09 * T3 + 0.00000000e+00 * T4 - 2.72533890e+04 * invT) * + 0.0099795419390250; // species 62: C5H11 - species[62] = +4.22834537e-02 - 3.71686200e-05 * T + 9.12374289e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[62] * + (+3.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + + 7.60311908e-10 * T3 + 0.00000000e+00 * T4 + 3.43475468e+03 * invT) * + 0.0140561966743039; // species 63: P-C4H9 - species[63] = +3.40790489e-02 - 2.98270866e-05 * T + 7.29615741e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[63] * + (+2.81812330e+00 + 1.70395244e-02 * T - 4.97118110e-06 * T2 + + 6.08013118e-10 * T3 + 0.00000000e+00 * T4 + 6.65901304e+03 * invT) * + 0.0175082288675678; // species 64: C7H15 - species[64] = +6.49345162e-02 - 6.02682050e-05 * T + 1.55225443e-08 * T2 + - 0.00000000e+00 * T3; + result += + y[64] * + (+2.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + + 1.29354536e-09 * T3 + 0.00000000e+00 * T4 - 3.37018357e+03 * invT) * + 0.0100809500287307; // species 65: P-C4H8 - species[65] = +3.27451765e-02 - 2.90726474e-05 * T + 7.19232051e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[65] * + (+2.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + + 5.99360043e-10 * T3 + 0.00000000e+00 * T4 - 2.52177534e+03 * invT) * + 0.0178227703714265; // species 66: C5H10 - species[66] = +4.12429986e-02 - 3.68780994e-05 * T + 9.18465723e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[66] * + (+2.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + + 7.65388102e-10 * T3 + 0.00000000e+00 * T4 - 5.70112071e+03 * invT) * + 0.0142582162971412; // species 67: C7H14 - species[67] = +5.86157625e-02 - 5.26178832e-05 * T + 1.31405620e-08 * T2 + - 0.00000000e+00 * T3; + result += + y[67] * + (+4.45858240e+00 + 2.93078813e-02 * T - 8.76964720e-06 * T2 + + 1.09504683e-09 * T3 + 0.00000000e+00 * T4 - 1.33463299e+04 * invT) * + 0.0101844402122437; // species 68: C7H15O - species[68] = +6.32468545e-02 - 5.69243378e-05 * T + 1.42295548e-08 * T2 + - 0.00000000e+00 * T3; + result += + y[68] * + (+6.08994686e+00 + 3.16234273e-02 * T - 9.48738963e-06 * T2 + + 1.18579623e-09 * T3 + 0.00000000e+00 * T4 - 1.96708300e+04 * invT) * + 0.0086808569742005; // species 69: C3H7CHO - species[69] = +3.53602593e-02 - 3.22594354e-05 * T + 8.16308637e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[69] * + (+2.99143562e+00 + 1.76801297e-02 * T - 5.37657257e-06 * T2 + + 6.80257197e-10 * T3 + 0.00000000e+00 * T4 - 2.76351912e+04 * invT) * + 0.0138682790852483; // species 70: C4H7 - species[70] = +1.91056974e-02 - 1.34874133e-05 * T + 3.22029801e-09 * T2 - - 2.54500735e-13 * T3; + result += + y[70] * + (+7.49073768e+00 + 9.55284870e-03 * T - 2.24790221e-06 * T2 + + 2.68358167e-10 * T3 - 1.27250367e-14 * T4 + 2.04659294e+04 * invT) * + 0.0181488203266788; // species 71: C7H13 - species[71] = +5.60947716e-02 - 5.09710744e-05 * T + 1.28685401e-08 * T2 + - 0.00000000e+00 * T3; + result += + y[71] * + (+4.78335940e+00 + 2.80473858e-02 * T - 8.49517907e-06 * T2 + + 1.07237834e-09 * T3 + 0.00000000e+00 * T4 + 4.88852256e+03 * invT) * + 0.0102900772784804; // species 72: C5H9 - species[72] = +3.92999515e-02 - 3.56021000e-05 * T + 8.95782855e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[72] * + (+2.78447384e+00 + 1.96499757e-02 * T - 5.93368333e-06 * T2 + + 7.46485712e-10 * T3 + 0.00000000e+00 * T4 + 1.12889042e+04 * invT) * + 0.0144661275623128; // species 73: C4H7O - species[73] = +3.10373110e-02 - 2.94829966e-05 * T + 7.73417691e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[73] * + (+5.21920403e+00 + 1.55186555e-02 * T - 4.91383277e-06 * T2 + + 6.44514742e-10 * T3 + 0.00000000e+00 * T4 + 2.91790666e+03 * invT) * + 0.0140648954275025; // species 74: N-C3H7O - species[74] = +2.93139212e-02 - 2.62916716e-05 * T + 6.56401098e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[74] * + (+2.42509077e+00 + 1.46569606e-02 * T - 4.38194527e-06 * T2 + + 5.47000915e-10 * T3 + 0.00000000e+00 * T4 - 7.01563135e+03 * invT) * + 0.0169239101001895; // species 75: I-C8H18 - species[75] = +7.18938145e-02 - 6.51435090e-05 * T + 1.63931040e-08 * T2 + - 0.00000000e+00 * T3; + result += + y[75] * + (+7.11399812e+00 + 3.59469073e-02 * T - 1.08572515e-05 * T2 + + 1.36609200e-09 * T3 + 0.00000000e+00 * T4 - 3.29583815e+04 * invT) * + 0.0087541144337839; // species 76: Y-C7H15 - species[76] = +6.61233015e-02 - 6.03388348e-05 * T + 1.52275846e-08 * T2 + - 0.00000000e+00 * T3; + result += + y[76] * + (+1.64218915e+00 + 3.30616507e-02 * T - 1.00564725e-05 * T2 + + 1.26896539e-09 * T3 + 0.00000000e+00 * T4 - 6.15969086e+03 * invT) * + 0.0100809500287307; // species 77: I-C4H8 - species[77] = +3.29649207e-02 - 2.92862420e-05 * T + 7.24889073e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[77] * + (+1.86958571e+00 + 1.64824603e-02 * T - 4.88104033e-06 * T2 + + 6.04074228e-10 * T3 + 0.00000000e+00 * T4 - 4.22675236e+03 * invT) * + 0.0178227703714265; // species 78: I-C3H7 - species[78] = +1.57448800e-02 - 1.03647840e-05 * T + 2.24317350e-09 * T2 - - 1.54176880e-13 * T3; + result += + y[78] * + (+7.06336900e+00 + 7.87244000e-03 * T - 1.72746400e-06 * T2 + + 1.86931125e-10 * T3 - 7.70884400e-15 * T4 + 5.31387100e+03 * invT) * + 0.0232077792476038; // species 79: T-C4H9 - species[79] = +4.22347506e-02 - 3.86562648e-05 * T + 9.76960518e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[79] * + (-2.58631603e+00 + 2.11173753e-02 * T - 6.44271080e-06 * T2 + + 8.14133765e-10 * T3 + 0.00000000e+00 * T4 + 4.56608047e+03 * invT) * + 0.0175082288675678; // species 80: C-C8H17 - species[80] = +7.27997671e-02 - 6.70179952e-05 * T + 1.70894602e-08 * T2 + - 0.00000000e+00 * T3; + result += + y[80] * + (+4.37958758e+00 + 3.63998835e-02 * T - 1.11696659e-05 * T2 + + 1.42412168e-09 * T3 + 0.00000000e+00 * T4 - 1.02203872e+04 * invT) * + 0.0088320497421041; // species 81: Y-C7H14 - species[81] = +5.83988213e-02 - 5.20172128e-05 * T + 1.28754611e-08 * T2 + - 0.00000000e+00 * T3; + result += + y[81] * + (+4.51949920e+00 + 2.91994107e-02 * T - 8.66953547e-06 * T2 + + 1.07295509e-09 * T3 + 0.00000000e+00 * T4 - 1.61420030e+04 * invT) * + 0.0101844402122437; // species 82: D-C8H17O - species[82] = +6.91930393e-02 - 6.27713698e-05 * T + 1.58244649e-08 * T2 + - 0.00000000e+00 * T3; + result += + y[82] * + (+9.47914010e+00 + 3.45965196e-02 * T - 1.04618950e-05 * T2 + + 1.31870540e-09 * T3 + 0.00000000e+00 * T4 - 2.54260262e+04 * invT) * + 0.0077385604729808; // species 83: CH3COCH3 - species[83] = +1.75656913e-02 - 1.26335613e-05 * T + 3.06076659e-09 * T2 - - 2.44361437e-13 * T3; + result += + y[83] * + (+6.29796974e+00 + 8.78284565e-03 * T - 2.10559355e-06 * T2 + + 2.55063883e-10 * T3 - 1.22180718e-14 * T4 - 2.95368927e+04 * invT) * + 0.0172176308539945; // species 84: I-C4H7 - species[84] = +2.75411161e-02 - 2.39632040e-05 * T + 5.81484594e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[84] * + (+3.86718299e+00 + 1.37705580e-02 * T - 3.99386733e-06 * T2 + + 4.84570495e-10 * T3 + 0.00000000e+00 * T4 + 1.34120718e+04 * invT) * + 0.0181488203266788; // species 85: X-C7H13 - species[85] = +5.84267834e-02 - 5.30211324e-05 * T + 1.33274981e-08 * T2 + - 0.00000000e+00 * T3; + result += + y[85] * + (+3.05917970e+00 + 2.92133917e-02 * T - 8.83685540e-06 * T2 + + 1.11062484e-09 * T3 + 0.00000000e+00 * T4 + 1.47082184e+02 * invT) * + 0.0102900772784804; // species 86: I-C3H5CHO - species[86] = +2.49956291e-02 - 2.20902664e-05 * T + 5.42761290e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[86] * + (+6.19597854e+00 + 1.24978145e-02 * T - 3.68171107e-06 * T2 + + 4.52301075e-10 * T3 + 0.00000000e+00 * T4 - 1.72891601e+04 * invT) * + 0.0142671669686550; // species 87: T-C4H9O - species[87] = +3.48948567e-02 - 3.06150238e-05 * T + 7.48247289e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[87] * + (+5.29676884e+00 + 1.74474283e-02 * T - 5.10250397e-06 * T2 + + 6.23539407e-10 * T3 + 0.00000000e+00 * T4 - 1.53396915e+04 * invT) * + 0.0136770840456815; // species 88: I-C4H7O - species[88] = +3.18284586e-02 - 2.93178782e-05 * T + 7.50652095e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[88] * + (+3.69209202e+00 + 1.59142293e-02 * T - 4.88631303e-06 * T2 + + 6.25543413e-10 * T3 + 0.00000000e+00 * T4 + 4.11802116e+03 * invT) * + 0.0140648954275025; // species 89: C5H4CH2 - species[89] = +4.06322016e-02 - 4.70058654e-05 * T + 1.95316805e-08 * T2 - - 2.78723635e-12 * T3; + result += + y[89] * + (+1.78194214e+00 + 2.03161008e-02 * T - 7.83431090e-06 * T2 + + 1.62764004e-09 * T3 - 1.39361817e-13 * T4 + 2.43155607e+04 * invT) * + 0.0128018024937911; // species 90: A1- - species[90] = +4.04032009e-02 - 4.84501770e-05 * T + 2.06616996e-08 * T2 - - 3.00384321e-12 * T3; + result += + y[90] * + (+3.80163360e-01 + 2.02016004e-02 * T - 8.07502950e-06 * T2 + + 1.72180830e-09 * T3 - 1.50192160e-13 * T4 + 3.86973520e+04 * invT) * + 0.0129691593390916; // species 91: A1C2H2 - species[91] = +4.69431747e-02 - 5.34756948e-05 * T + 2.18933385e-08 * T2 - - 3.08437211e-12 * T3; + result += + y[91] * + (+4.98044803e+00 + 2.34715873e-02 * T - 8.91261580e-06 * T2 + + 1.82444488e-09 * T3 - 1.54218606e-13 * T4 + 4.32864172e+04 * invT) * + 0.0096951834328706; // species 92: A1C2H3 - species[92] = +6.17302362e-02 - 7.47894610e-05 * T + 3.21139761e-08 * T2 - - 4.69219936e-12 * T3; + result += + y[92] * + (-4.59445783e-01 + 3.08651181e-02 * T - 1.24649102e-05 * T2 + + 2.67616467e-09 * T3 - 2.34609968e-13 * T4 + 1.50413170e+04 * invT) * + 0.0096013518703433; // species 93: A1C2H - species[93] = +4.40872933e-02 - 5.04107716e-05 * T + 2.07082568e-08 * T2 - - 2.92551563e-12 * T3; + result += + y[93] * + (+4.81520488e+00 + 2.20436466e-02 * T - 8.40179527e-06 * T2 + + 1.72568807e-09 * T3 - 1.46275782e-13 * T4 + 3.30271906e+04 * invT) * + 0.0097908670791885; // species 94: A1C2H* - species[94] = +3.83812109e-02 - 4.37701462e-05 * T + 1.79148374e-08 * T2 - - 2.52140587e-12 * T3; + result += + y[94] * + (+6.23812069e+00 + 1.91906054e-02 * T - 7.29502437e-06 * T2 + + 1.49290312e-09 * T3 - 1.26070293e-13 * T4 + 6.49528135e+04 * invT) * + 0.0098884581915988; // species 95: A1C2H3* - species[95] = +5.15894020e-02 - 6.10161044e-05 * T + 2.56773269e-08 * T2 - - 3.69218703e-12 * T3; + result += + y[95] * + (+2.90114779e+00 + 2.57947010e-02 * T - 1.01693507e-05 * T2 + + 2.13977724e-09 * T3 - 1.84609351e-13 * T4 + 4.59935428e+04 * invT) * + 0.0096951834328706; // species 96: A2- - species[96] = +6.31264486e-02 - 7.61164762e-05 * T + 3.25362207e-08 * T2 - - 4.73370048e-12 * T3; + result += + y[96] * + (+2.22892303e+00 + 3.15632243e-02 * T - 1.26860794e-05 * T2 + + 2.71135172e-09 * T3 - 2.36685024e-13 * T4 + 4.78400840e+04 * invT) * + 0.0078637371624491; // species 97: A2 - species[97] = +6.89143506e-02 - 8.28644352e-05 * T + 3.53742927e-08 * T2 - - 5.14388244e-12 * T3; + result += + y[97] * + (+7.68262750e-01 + 3.44571753e-02 * T - 1.38107392e-05 * T2 + + 2.94785772e-09 * T3 - 2.57194122e-13 * T4 + 1.45412795e+04 * invT) * + 0.0078018942999360; // species 98: A2* - species[98] = +6.30133365e-02 - 7.59520166e-05 * T + 3.24542268e-08 * T2 - - 4.72030788e-12 * T3; + result += + y[98] * + (+2.29950506e+00 + 3.15066683e-02 * T - 1.26586694e-05 * T2 + + 2.70451890e-09 * T3 - 2.36015394e-13 * T4 + 4.76658373e+04 * invT) * + 0.0078637371624491; // species 99: A2C2H2A - species[99] = +6.87542797e-02 - 8.03500202e-05 * T + 3.34443438e-08 * T2 - - 4.76248972e-12 * T3; + result += + y[99] * + (+7.53385239e+00 + 3.43771399e-02 * T - 1.33916700e-05 * T2 + + 2.78702865e-09 * T3 - 2.38124486e-13 * T4 + 5.27583345e+04 * invT) * + 0.0065272447194590; // species 100: A2C2H2B - species[100] = +7.02776920e-02 - 8.21475116e-05 * T + 3.42027699e-08 * T2 - - 4.87443452e-12 * T3; + result += + y[100] * + (+6.59341132e+00 + 3.51388460e-02 * T - 1.36912519e-05 * T2 + + 2.85023082e-09 * T3 - 2.43721726e-13 * T4 + 5.29378620e+04 * invT) * + 0.0065272447194590; // species 101: A2C2HA - species[101] = +6.71073273e-02 - 7.85791536e-05 * T + 3.28439937e-08 * T2 - - 4.69843720e-12 * T3; + result += + y[101] * + (+6.55690939e+00 + 3.35536637e-02 * T - 1.30965256e-05 * T2 + + 2.73699948e-09 * T3 - 2.34921860e-13 * T4 + 3.91372224e+04 * invT) * + 0.0065704749139268; // species 102: A2C2HB - species[102] = +6.69335855e-02 - 7.83000220e-05 * T + 3.26999649e-08 * T2 - - 4.67463996e-12 * T3; + result += + y[102] * + (+6.63899557e+00 + 3.34667928e-02 * T - 1.30500037e-05 * T2 + + 2.72499707e-09 * T3 - 2.33731998e-13 * T4 + 3.92947046e+04 * invT) * + 0.0065704749139268; // species 103: A2C2HA* - species[103] = +6.15767170e-02 - 7.21977566e-05 * T + 3.01778130e-08 * T2 - - 4.31470116e-12 * T3; + result += + y[103] * + (+7.88459555e+00 + 3.07883585e-02 * T - 1.20329594e-05 * T2 + + 2.51481775e-09 * T3 - 2.15735058e-13 * T4 + 7.36259656e+04 * invT) * + 0.0066142815567373; // species 104: A2C2HB* - species[104] = +6.15504161e-02 - 7.21497022e-05 * T + 3.01530213e-08 * T2 - - 4.31071292e-12 * T3; + result += + y[104] * + (+7.88789581e+00 + 3.07752080e-02 * T - 1.20249504e-05 * T2 + + 2.51275178e-09 * T3 - 2.15535646e-13 * T4 + 7.39803629e+04 * invT) * + 0.0066142815567373; // species 105: A2R5 - species[105] = +7.52647236e-02 - 9.09729902e-05 * T + 3.89386023e-08 * T2 - - 5.66923308e-12 * T3; + result += + y[105] * + (+2.65432884e+00 + 3.76323618e-02 * T - 1.51621650e-05 * T2 + + 3.24488352e-09 * T3 - 2.83461654e-13 * T4 + 2.65223472e+04 * invT) * + 0.0065704749139268; // species 106: A2R5- - species[106] = +6.98931618e-02 - 8.48451720e-05 * T + 3.64038888e-08 * T2 - - 5.30734840e-12 * T3; + result += + y[106] * + (+3.90108932e+00 + 3.49465809e-02 * T - 1.41408620e-05 * T2 + + 3.03365740e-09 * T3 - 2.65367420e-13 * T4 + 5.94391140e+04 * invT) * + 0.0066142815567373; // species 107: A2R5C2H2 - species[107] = +8.14615345e-02 - 9.75300752e-05 * T + 4.14400326e-08 * T2 - - 6.00000964e-12 * T3; + result += + y[107] * + (+6.80126948e+00 + 4.07307673e-02 * T - 1.62550125e-05 * T2 + + 3.45333605e-09 * T3 - 3.00000482e-13 * T4 + 6.50870635e+04 * invT) * + 0.0056425129495672; // species 108: A2R5C2H - species[108] = +7.37696223e-02 - 8.71665188e-05 * T + 3.66460785e-08 * T2 - - 5.26197272e-12 * T3; + result += + y[108] * + (+8.29417050e+00 + 3.68848112e-02 * T - 1.45277531e-05 * T2 + + 3.05383987e-09 * T3 - 2.63098636e-13 * T4 + 5.14110057e+04 * invT) * + 0.0056747891815819; // species 109: A2R5C2H* - species[109] = +6.82675505e-02 - 8.08404782e-05 * T + 3.40117200e-08 * T2 - - 4.88385464e-12 * T3; + result += + y[109] * + (+9.61174530e+00 + 3.41337752e-02 * T - 1.34734130e-05 * T2 + + 2.83431000e-09 * T3 - 2.44192732e-13 * T4 + 8.51154522e+04 * invT) * + 0.0057074367901375; // species 110: P2 - species[110] = +7.54659445e-02 - 8.77369738e-05 * T + 3.64848327e-08 * T2 - - 5.20049164e-12 * T3; + result += + y[110] * + (+4.73686527e+00 + 3.77329723e-02 * T - 1.46228290e-05 * T2 + + 3.04040273e-09 * T3 - 2.60024582e-13 * T4 + 1.66022411e+04 * invT) * + 0.0064845796695458; // species 111: P2- - species[111] = +7.79432070e-02 - 9.48964336e-05 * T + 4.09128246e-08 * T2 - - 5.99431328e-12 * T3; + result += + y[111] * + (+2.97670430e+00 + 3.89716035e-02 * T - 1.58160723e-05 * T2 + + 3.40940205e-09 * T3 - 2.99715664e-13 * T4 + 5.02964162e+04 * invT) * + 0.0065272447194590; // species 112: A3- - species[112] = +8.67230002e-02 - 1.05202326e-04 * T + 4.51378647e-08 * T2 - - 6.58255904e-12 * T3; + result += + y[112] * + (+3.71264594e+00 + 4.33615001e-02 * T - 1.75337211e-05 * T2 + + 3.76148872e-09 * T3 - 3.29127952e-13 * T4 + 5.37939644e+04 * invT) * + 0.0056425129495672; // species 113: A3 - species[113] = +9.21885604e-02 - 1.11457399e-04 * T + 4.77371757e-08 * T2 - - 6.95537032e-12 * T3; + result += + y[113] * + (+2.38725839e+00 + 4.60942802e-02 * T - 1.85762331e-05 * T2 + + 3.97809798e-09 * T3 - 3.47768516e-13 * T4 + 1.91061794e+04 * invT) * + 0.0056106017931483; // species 114: A3* - species[114] = +8.67230002e-02 - 1.05202326e-04 * T + 4.51378647e-08 * T2 - - 6.58255904e-12 * T3; + result += + y[114] * + (+3.71264594e+00 + 4.33615001e-02 * T - 1.75337211e-05 * T2 + + 3.76148872e-09 * T3 - 3.29127952e-13 * T4 + 5.37939644e+04 * invT) * + 0.0056425129495672; // species 115: A3R5- - species[115] = +9.33337716e-02 - 1.13725379e-04 * T + 4.89140181e-08 * T2 - - 7.14266572e-12 * T3; + result += + y[115] * + (+5.47777347e+00 + 4.66668858e-02 * T - 1.89542299e-05 * T2 + + 4.07616817e-09 * T3 - 3.57133286e-13 * T4 + 6.47489852e+04 * invT) * + 0.0049689934806806; // species 116: A3R5 - species[116] = +9.89917305e-02 - 1.20280052e-04 * T + 5.16613755e-08 * T2 - - 7.53904604e-12 * T3; + result += + y[116] * + (+4.07024731e+00 + 4.94958652e-02 * T - 2.00466753e-05 * T2 + + 4.30511463e-09 * T3 - 3.76952302e-13 * T4 + 3.06528296e+04 * invT) * + 0.0049442290957994; // species 117: A4 - species[117] = +9.98115207e-02 - 1.21275260e-04 * T + 5.20725057e-08 * T2 - - 7.59609272e-12 * T3; + result += + y[117] * + (+3.54060055e+00 + 4.99057604e-02 * T - 2.02125434e-05 * T2 + + 4.33937548e-09 * T3 - 3.79804636e-13 * T4 + 2.12755890e+04 * invT) * + 0.0049442290957994; // species 118: A4- - species[118] = +9.43231105e-02 - 1.14979630e-04 * T + 4.94576559e-08 * T2 - - 7.22166036e-12 * T3; + result += + y[118] * + (+4.85098138e+00 + 4.71615553e-02 * T - 1.91632717e-05 * T2 + + 4.12147133e-09 * T3 - 3.61083018e-13 * T4 + 5.89572568e+04 * invT) * + 0.0049689934806806; // species 119: A4R5 - species[119] = +1.06656275e-01 - 1.30165860e-04 * T + 5.60328390e-08 * T2 - - 8.18589400e-12 * T3; + result += + y[119] * + (+5.20190827e+00 + 5.33281375e-02 * T - 2.16943100e-05 * T2 + + 4.66940325e-09 * T3 - 4.09294700e-13 * T4 + 3.34439422e+04 * invT) * + 0.0044193425785980; // species 120: FLTN - species[120] = +9.99989740e-02 - 1.21740394e-04 * T + 5.23587066e-08 * T2 - - 7.64798312e-12 * T3; + result += + y[120] * + (+3.54792547e+00 + 4.99994870e-02 * T - 2.02900657e-05 * T2 + + 4.36322555e-09 * T3 - 3.82399156e-13 * T4 + 2.54780117e+04 * invT) * + 0.0049442290957994; // species 121: C5H6 - species[121] = +4.09571826e-02 - 4.83177916e-05 * T + 2.03929044e-08 * T2 - - 2.94549768e-12 * T3; + result += + y[121] * + (-7.69462538e-01 + 2.04785913e-02 * T - 8.05296527e-06 * T2 + + 1.69940870e-09 * T3 - 1.47274884e-13 * T4 + 1.43779465e+04 * invT) * + 0.0151279064490265; // species 122: C5H5 - species[122] = +2.71834728e-02 - 2.66346418e-05 * T + 9.26940357e-09 * T2 - - 1.11151949e-12 * T3; + result += + y[122] * + (+3.21464919e+00 + 1.35917364e-02 * T - 4.43910697e-06 * T2 + + 7.72450297e-10 * T3 - 5.55759746e-14 * T4 + 2.88952416e+04 * invT) * + 0.0153621629925494; // species 123: T-C5H5O - species[123] = +1.67470670e-02 - 1.22195174e-05 * T + 2.99023728e-09 * T2 - - 2.40447336e-13 * T3; + result += + y[123] * + (+1.16065350e+01 + 8.37353350e-03 * T - 2.03658623e-06 * T2 + + 2.49186440e-10 * T3 - 1.20223668e-14 * T4 + 1.41146570e+03 * invT) * + 0.0123313685352800; // species 124: C5H4O - species[124] = +3.13639818e-02 - 3.65728170e-05 * T + 1.52522509e-08 * T2 - - 2.17938197e-12 * T3; + result += + y[124] * + (+3.25344911e+00 + 1.56819909e-02 * T - 6.09546950e-06 * T2 + + 1.27102091e-09 * T3 - 1.08969098e-13 * T4 + 3.87579835e+03 * invT) * + 0.0124865769298005; // species 125: S-C5H5O - species[125] = +2.29895100e-02 - 1.90875126e-05 * T + 5.11848360e-09 * T2 - - 3.89837440e-13 * T3; + result += + y[125] * + (+7.54053120e+00 + 1.14947550e-02 * T - 3.18125210e-06 * T2 + + 4.26540300e-10 * T3 - 1.94918720e-14 * T4 + 2.22636990e+04 * invT) * + 0.0123313685352800; // species 126: C9H8 - species[126] = +6.54224196e-02 - 7.85010214e-05 * T + 3.34706523e-08 * T2 - - 4.86370700e-12 * T3; + result += + y[126] * + (+1.54598020e-01 + 3.27112098e-02 * T - 1.30835036e-05 * T2 + + 2.78922102e-09 * T3 - 2.43185350e-13 * T4 + 1.68166108e+04 * invT) * + 0.0086085930976301; // species 127: C9H7 - species[127] = +5.74808463e-02 - 6.85741200e-05 * T + 2.91083638e-08 * T2 - - 4.21545648e-12 * T3; + result += + y[127] * + (+2.65597547e+00 + 2.87404231e-02 * T - 1.14290200e-05 * T2 + + 2.42569698e-09 * T3 - 2.10772824e-13 * T4 + 3.06843457e+04 * invT) * + 0.0086839477226347; // species 128: A1CH2 - species[128] = +4.80055340e-02 - 5.56886044e-05 * T + 2.31711407e-08 * T2 - - 3.30861654e-12 * T3; + result += + y[128] * + (+2.30049696e+00 + 2.40027670e-02 * T - 9.28143407e-06 * T2 + + 1.93092839e-09 * T3 - 1.65430827e-13 * T4 + 2.17498572e+04 * invT) * + 0.0109729735661067; // species 129: C9H6O - species[129] = +5.70055822e-02 - 6.86348398e-05 * T + 2.92853233e-08 * T2 - - 4.25336148e-12 * T3; + result += + y[129] * + (+3.65659248e+00 + 2.85027911e-02 * T - 1.14391400e-05 * T2 + + 2.44044361e-09 * T3 - 2.12668074e-13 * T4 + 4.57857140e+03 * invT) * + 0.0076836783304904; // species 130: O-C6H4 - species[130] = +3.37637843e-02 - 4.00476782e-05 * T + 1.69156105e-08 * T2 - - 2.44001658e-12 * T3; + result += + y[130] * + (+1.98618725e+00 + 1.68818922e-02 * T - 6.67461303e-06 * T2 + + 1.40963421e-09 * T3 - 1.22000829e-13 * T4 + 5.12231321e+04 * invT) * + 0.0131409498278536; // species 131: A1CH3 - species[131] = +5.85301912e-02 - 6.95190138e-05 * T + 2.94654298e-08 * T2 - - 4.26723480e-12 * T3; + result += + y[131] * + (-2.01117220e+00 + 2.92650956e-02 * T - 1.15865023e-05 * T2 + + 2.45545248e-09 * T3 - 2.13361740e-13 * T4 + 3.99363395e+03 * invT) * + 0.0108529319195581; // species 132: A1OH - species[132] = +5.06597504e-02 - 6.35237676e-05 * T + 2.81267668e-08 * T2 - - 4.21176324e-12 * T3; + result += + y[132] * + (-6.68481500e-02 + 2.53298752e-02 * T - 1.05872946e-05 * T2 + + 2.34389723e-09 * T3 - 2.10588162e-13 * T4 - 1.37575260e+04 * invT) * + 0.0106255246352789; // species 133: HOA1CH3 - species[133] = +6.31866960e-02 - 7.81535900e-05 * T + 3.42499623e-08 * T2 - - 5.09060220e-12 * T3; + result += + y[133] * + (-1.06717223e+00 + 3.15933480e-02 * T - 1.30255983e-05 * T2 + + 2.85416352e-09 * T3 - 2.54530110e-13 * T4 - 1.78554350e+04 * invT) * + 0.0092472720547439; // species 134: OA1CH3 - species[134] = +5.02784126e-02 - 5.81570196e-05 * T + 2.40853078e-08 * T2 - - 3.42317700e-12 * T3; + result += + y[134] * + (+3.14521668e+00 + 2.51392063e-02 * T - 9.69283660e-06 * T2 + + 2.00710898e-09 * T3 - 1.71158850e-13 * T4 - 1.22524065e+03 * invT) * + 0.0093342792069596; // species 135: A1CH2O - species[135] = +5.52718914e-02 - 6.62606250e-05 * T + 2.82203842e-08 * T2 - - 4.09659408e-12 * T3; + result += + y[135] * + (+1.07930551e+00 + 2.76359457e-02 * T - 1.10434375e-05 * T2 + + 2.35169868e-09 * T3 - 2.04829704e-13 * T4 + 1.17599254e+04 * invT) * + 0.0093342792069596; // species 136: A1CH2OH - species[136] = +2.69370369e-02 - 1.96057926e-05 * T + 4.77846228e-09 * T2 - - 3.82843135e-13 * T3; + result += + y[136] * + (+1.41623145e+01 + 1.34685184e-02 * T - 3.26763210e-06 * T2 + + 3.98205190e-10 * T3 - 1.91421567e-14 * T4 - 1.88226234e+04 * invT) * + 0.0092472720547439; // species 137: A1CHO - species[137] = +5.26231551e-02 - 6.35289924e-05 * T + 2.71920921e-08 * T2 - - 3.96122449e-12 * T3; + result += + y[137] * + (+8.73557560e-01 + 2.63115775e-02 * T - 1.05881654e-05 * T2 + + 2.26600767e-09 * T3 - 1.98061225e-13 * T4 - 7.23603865e+03 * invT) * + 0.0094229392031963; // species 138: A1O - species[138] = +4.17379690e-02 - 4.99673566e-05 * T + 2.12648102e-08 * T2 - - 3.08537202e-12 * T3; + result += + y[138] * + (+2.39256520e+00 + 2.08689845e-02 * T - 8.32789277e-06 * T2 + + 1.77206751e-09 * T3 - 1.54268601e-13 * T4 + 3.60336039e+03 * invT) * + 0.0107405617313786; // species 139: A1CH3* - species[139] = +5.26219754e-02 - 6.25966866e-05 * T + 2.65445213e-08 * T2 - - 3.84500881e-12 * T3; + result += + y[139] * + (-4.80219178e-01 + 2.63109877e-02 * T - 1.04327811e-05 * T2 + + 2.21204344e-09 * T3 - 1.92250440e-13 * T4 + 3.45681510e+04 * invT) * + 0.0109729735661067; // species 140: A1C2H4 - species[140] = +2.82904273e-02 - 2.03603752e-05 * T + 4.92529911e-09 * T2 - - 3.92550132e-13 * T3; + result += + y[140] * + (+1.51326962e+01 + 1.41452137e-02 * T - 3.39339587e-06 * T2 + + 4.10441592e-10 * T3 - 1.96275066e-14 * T4 + 2.08791061e+04 * invT) * + 0.0095093191327501; // species 141: A1C2H5 - species[141] = +3.23663075e-02 - 2.33729156e-05 * T + 5.66968686e-09 * T2 - - 4.52807164e-13 * T3; + result += + y[141] * + (+1.46901336e+01 + 1.61831537e-02 * T - 3.89548593e-06 * T2 + + 4.72473905e-10 * T3 - 2.26403582e-14 * T4 - 4.38669907e+03 * invT) * + 0.0094190339838746; // species 142: C8H9O2 - species[142] = +7.33868774e-02 - 8.87282090e-05 * T + 3.80747772e-08 * T2 - - 5.56135368e-12 * T3; + result += + y[142] * + (+7.49467270e-01 + 3.66934387e-02 * T - 1.47880348e-05 * T2 + + 3.17289810e-09 * T3 - 2.78067684e-13 * T4 + 1.71120874e+04 * invT) * + 0.0072908616340279; // species 143: C8H8OOH - species[143] = +7.33868774e-02 - 8.87282090e-05 * T + 3.80747772e-08 * T2 - - 5.56135368e-12 * T3; + result += + y[143] * + (+7.49467270e-01 + 3.66934387e-02 * T - 1.47880348e-05 * T2 + + 3.17289810e-09 * T3 - 2.78067684e-13 * T4 + 1.71120874e+04 * invT) * + 0.0072908616340279; // species 144: OC8H7OOH - species[144] = +6.70729450e-02 - 8.06562772e-05 * T + 3.44897112e-08 * T2 - - 5.02563924e-12 * T3; + result += + y[144] * + (+4.90515216e+00 + 3.35364725e-02 * T - 1.34427129e-05 * T2 + + 2.87414260e-09 * T3 - 2.51281962e-13 * T4 - 2.17516302e+04 * invT) * + 0.0065725045843219; // species 145: A1CH3CH3 - species[145] = +7.09552723e-02 - 8.39950864e-05 * T + 3.55116777e-08 * T2 - - 5.13358864e-12 * T3; + result += + y[145] * + (-2.95577967e+00 + 3.54776361e-02 * T - 1.39991811e-05 * T2 + + 2.95930647e-09 * T3 - 2.56679432e-13 * T4 - 6.91883225e+01 * invT) * + 0.0094190339838746; // species 146: A1CH3CH2 - species[146] = +6.03935028e-02 - 7.01014210e-05 * T + 2.91843085e-08 * T2 - - 4.16944532e-12 * T3; + result += + y[146] * + (+1.36833258e+00 + 3.01967514e-02 * T - 1.16835702e-05 * T2 + + 2.43202571e-09 * T3 - 2.08472266e-13 * T4 + 1.76344521e+04 * invT) * + 0.0095093191327501; // species 147: A1CH3CHO - species[147] = +6.50623128e-02 - 7.80405058e-05 * T + 3.32600583e-08 * T2 - - 4.83145244e-12 * T3; + result += + y[147] * + (-7.79406210e-02 + 3.25311564e-02 * T - 1.30067510e-05 * T2 + + 2.77167152e-09 * T3 - 2.41572622e-13 * T4 - 1.13895901e+04 * invT) * + 0.0083228604006625; // species 148: A2CH3 - species[148] = +8.12453307e-02 - 9.71801800e-05 * T + 4.13387682e-08 * T2 - - 5.99698452e-12 * T3; + result += + y[148] * + (+4.35531660e-01 + 4.06226654e-02 * T - 1.61966967e-05 * T2 + + 3.44489735e-09 * T3 - 2.99849226e-13 * T4 + 1.04031044e+04 * invT) * + 0.0070322993509188; // species 149: A1CHOCH2 - species[149] = +5.44879576e-02 - 6.41371202e-05 * T + 2.69303330e-08 * T2 - - 3.86721486e-12 * T3; + result += + y[149] * + (+4.25955102e+00 + 2.72439788e-02 * T - 1.06895200e-05 * T2 + + 2.24419442e-09 * T3 - 1.93360743e-13 * T4 + 6.61511721e+03 * invT) * + 0.0083932753078234; // species 150: A1CHOCHO - species[150] = +5.90009596e-02 - 7.18449728e-05 * T + 3.08930175e-08 * T2 - - 4.51121952e-12 * T3; + result += + y[150] * + (+2.92023646e+00 + 2.95004798e-02 * T - 1.19741621e-05 * T2 + + 2.57441813e-09 * T3 - 2.25560976e-13 * T4 - 2.20802686e+04 * invT) * + 0.0074552313358284; // species 151: A2OH - species[151] = +3.10560066e-02 - 2.28815124e-05 * T + 5.63618598e-09 * T2 - - 4.55295524e-13 * T3; + result += + y[151] * + (+1.98930252e+01 + 1.55280033e-02 * T - 3.81358540e-06 * T2 + + 4.69682165e-10 * T3 - 2.27647762e-14 * T4 - 1.35886443e+04 * invT) * + 0.0069361114771837; // species 152: A2CH2 - species[152] = +7.11469171e-02 - 8.40493662e-05 * T + 3.54076617e-08 * T2 - - 5.09847352e-12 * T3; + result += + y[152] * + (+3.97463689e+00 + 3.55734585e-02 * T - 1.40082277e-05 * T2 + + 2.95063847e-09 * T3 - 2.54923676e-13 * T4 + 2.96267836e+04 * invT) * + 0.0070825040901461; // species 153: A2CH2O - species[153] = +7.80883481e-02 - 9.40952374e-05 * T + 4.01887428e-08 * T2 - - 5.84276644e-12 * T3; + result += + y[153] * + (+2.88859655e+00 + 3.90441740e-02 * T - 1.56825396e-05 * T2 + + 3.34906190e-09 * T3 - 2.92138322e-13 * T4 + 2.16424127e+04 * invT) * + 0.0063616469031503; // species 154: A2CHO - species[154] = +8.73748443e-02 - 1.12363670e-04 * T + 5.01699858e-08 * T2 - - 7.52371404e-12 * T3; + result += + y[154] * + (-1.55579219e+00 + 4.36874222e-02 * T - 1.87272784e-05 * T2 + + 4.18083215e-09 * T3 - 3.76185702e-13 * T4 + 1.03455228e+03 * invT) * + 0.0064027045023818; // species 155: A2O - species[155] = +2.82563070e-02 - 2.06657372e-05 * T + 5.06601102e-09 * T2 - - 4.07899068e-13 * T3; + result += + y[155] * + (+2.00591364e+01 + 1.41281535e-02 * T - 3.44428953e-06 * T2 + + 4.22167585e-10 * T3 - 2.03949534e-14 * T4 + 4.09143507e+03 * invT) * + 0.0069849474382705; // species 156: OC6H4O - species[156] = +3.85045001e-02 - 4.57489436e-05 * T + 1.92987562e-08 * T2 - - 2.77703137e-12 * T3; + result += + y[156] * + (+4.70290193e+00 + 1.92522500e-02 * T - 7.62482393e-06 * T2 + + 1.60822969e-09 * T3 - 1.38851568e-13 * T4 - 1.40768967e+04 * invT) * + 0.0092510361160450; // species 157: N2 - species[157] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; + result += + y[157] * + (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; + } + + // species with no change at a midpoint T + // species 21: AR + result += + y[21] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * + 0.0250312891113892; + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[158]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 158; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[158]; // temporary storage + amrex::Real x[158]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 158; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (1.008000 * YOW); + x[1] = y[1] / (31.998000 * YOW); + x[2] = y[2] / (15.999000 * YOW); + x[3] = y[3] / (17.007000 * YOW); + x[4] = y[4] / (2.016000 * YOW); + x[5] = y[5] / (18.015000 * YOW); + x[6] = y[6] / (44.009000 * YOW); + x[7] = y[7] / (33.006000 * YOW); + x[8] = y[8] / (34.014000 * YOW); + x[9] = y[9] / (28.010000 * YOW); + x[10] = y[10] / (29.018000 * YOW); + x[11] = y[11] / (12.011000 * YOW); + x[12] = y[12] / (13.019000 * YOW); + x[13] = y[13] / (14.027000 * YOW); + x[14] = y[14] / (15.035000 * YOW); + x[15] = y[15] / (30.026000 * YOW); + x[16] = y[16] / (41.029000 * YOW); + x[17] = y[17] / (25.030000 * YOW); + x[18] = y[18] / (42.037000 * YOW); + x[19] = y[19] / (26.038000 * YOW); + x[20] = y[20] / (14.027000 * YOW); + x[21] = y[21] / (39.950000 * YOW); + x[22] = y[22] / (32.042000 * YOW); + x[23] = y[23] / (31.034000 * YOW); + x[24] = y[24] / (31.034000 * YOW); + x[25] = y[25] / (16.043000 * YOW); + x[26] = y[26] / (47.033000 * YOW); + x[27] = y[27] / (27.046000 * YOW); + x[28] = y[28] / (28.054000 * YOW); + x[29] = y[29] / (29.062000 * YOW); + x[30] = y[30] / (42.037000 * YOW); + x[31] = y[31] / (43.045000 * YOW); + x[32] = y[32] / (44.053000 * YOW); + x[33] = y[33] / (26.038000 * YOW); + x[34] = y[34] / (45.061000 * YOW); + x[35] = y[35] / (43.089000 * YOW); + x[36] = y[36] / (30.070000 * YOW); + x[37] = y[37] / (44.097000 * YOW); + x[38] = y[38] / (42.081000 * YOW); + x[39] = y[39] / (39.057000 * YOW); + x[40] = y[40] / (40.065000 * YOW); + x[41] = y[41] / (40.065000 * YOW); + x[42] = y[42] / (41.073000 * YOW); + x[43] = y[43] / (51.068000 * YOW); + x[44] = y[44] / (56.064000 * YOW); + x[45] = y[45] / (41.073000 * YOW); + x[46] = y[46] / (40.021000 * YOW); + x[47] = y[47] / (52.076000 * YOW); + x[48] = y[48] / (38.049000 * YOW); + x[49] = y[49] / (54.048000 * YOW); + x[50] = y[50] / (50.060000 * YOW); + x[51] = y[51] / (51.068000 * YOW); + x[52] = y[52] / (41.073000 * YOW); + x[53] = y[53] / (57.072000 * YOW); + x[54] = y[54] / (49.052000 * YOW); + x[55] = y[55] / (98.104000 * YOW); + x[56] = y[56] / (74.082000 * YOW); + x[57] = y[57] / (54.092000 * YOW); + x[58] = y[58] / (53.084000 * YOW); + x[59] = y[59] / (53.084000 * YOW); + x[60] = y[60] / (78.114000 * YOW); + x[61] = y[61] / (100.205000 * YOW); + x[62] = y[62] / (71.143000 * YOW); + x[63] = y[63] / (57.116000 * YOW); + x[64] = y[64] / (99.197000 * YOW); + x[65] = y[65] / (56.108000 * YOW); + x[66] = y[66] / (70.135000 * YOW); + x[67] = y[67] / (98.189000 * YOW); + x[68] = y[68] / (115.196000 * YOW); + x[69] = y[69] / (72.107000 * YOW); + x[70] = y[70] / (55.100000 * YOW); + x[71] = y[71] / (97.181000 * YOW); + x[72] = y[72] / (69.127000 * YOW); + x[73] = y[73] / (71.099000 * YOW); + x[74] = y[74] / (59.088000 * YOW); + x[75] = y[75] / (114.232000 * YOW); + x[76] = y[76] / (99.197000 * YOW); + x[77] = y[77] / (56.108000 * YOW); + x[78] = y[78] / (43.089000 * YOW); + x[79] = y[79] / (57.116000 * YOW); + x[80] = y[80] / (113.224000 * YOW); + x[81] = y[81] / (98.189000 * YOW); + x[82] = y[82] / (129.223000 * YOW); + x[83] = y[83] / (58.080000 * YOW); + x[84] = y[84] / (55.100000 * YOW); + x[85] = y[85] / (97.181000 * YOW); + x[86] = y[86] / (70.091000 * YOW); + x[87] = y[87] / (73.115000 * YOW); + x[88] = y[88] / (71.099000 * YOW); + x[89] = y[89] / (78.114000 * YOW); + x[90] = y[90] / (77.106000 * YOW); + x[91] = y[91] / (103.144000 * YOW); + x[92] = y[92] / (104.152000 * YOW); + x[93] = y[93] / (102.136000 * YOW); + x[94] = y[94] / (101.128000 * YOW); + x[95] = y[95] / (103.144000 * YOW); + x[96] = y[96] / (127.166000 * YOW); + x[97] = y[97] / (128.174000 * YOW); + x[98] = y[98] / (127.166000 * YOW); + x[99] = y[99] / (153.204000 * YOW); + x[100] = y[100] / (153.204000 * YOW); + x[101] = y[101] / (152.196000 * YOW); + x[102] = y[102] / (152.196000 * YOW); + x[103] = y[103] / (151.188000 * YOW); + x[104] = y[104] / (151.188000 * YOW); + x[105] = y[105] / (152.196000 * YOW); + x[106] = y[106] / (151.188000 * YOW); + x[107] = y[107] / (177.226000 * YOW); + x[108] = y[108] / (176.218000 * YOW); + x[109] = y[109] / (175.210000 * YOW); + x[110] = y[110] / (154.212000 * YOW); + x[111] = y[111] / (153.204000 * YOW); + x[112] = y[112] / (177.226000 * YOW); + x[113] = y[113] / (178.234000 * YOW); + x[114] = y[114] / (177.226000 * YOW); + x[115] = y[115] / (201.248000 * YOW); + x[116] = y[116] / (202.256000 * YOW); + x[117] = y[117] / (202.256000 * YOW); + x[118] = y[118] / (201.248000 * YOW); + x[119] = y[119] / (226.278000 * YOW); + x[120] = y[120] / (202.256000 * YOW); + x[121] = y[121] / (66.103000 * YOW); + x[122] = y[122] / (65.095000 * YOW); + x[123] = y[123] / (81.094000 * YOW); + x[124] = y[124] / (80.086000 * YOW); + x[125] = y[125] / (81.094000 * YOW); + x[126] = y[126] / (116.163000 * YOW); + x[127] = y[127] / (115.155000 * YOW); + x[128] = y[128] / (91.133000 * YOW); + x[129] = y[129] / (130.146000 * YOW); + x[130] = y[130] / (76.098000 * YOW); + x[131] = y[131] / (92.141000 * YOW); + x[132] = y[132] / (94.113000 * YOW); + x[133] = y[133] / (108.140000 * YOW); + x[134] = y[134] / (107.132000 * YOW); + x[135] = y[135] / (107.132000 * YOW); + x[136] = y[136] / (108.140000 * YOW); + x[137] = y[137] / (106.124000 * YOW); + x[138] = y[138] / (93.105000 * YOW); + x[139] = y[139] / (91.133000 * YOW); + x[140] = y[140] / (105.160000 * YOW); + x[141] = y[141] / (106.168000 * YOW); + x[142] = y[142] / (137.158000 * YOW); + x[143] = y[143] / (137.158000 * YOW); + x[144] = y[144] / (152.149000 * YOW); + x[145] = y[145] / (106.168000 * YOW); + x[146] = y[146] / (105.160000 * YOW); + x[147] = y[147] / (120.151000 * YOW); + x[148] = y[148] / (142.201000 * YOW); + x[149] = y[149] / (119.143000 * YOW); + x[150] = y[150] / (134.134000 * YOW); + x[151] = y[151] / (144.173000 * YOW); + x[152] = y[152] / (141.193000 * YOW); + x[153] = y[153] / (157.192000 * YOW); + x[154] = y[154] / (156.184000 * YOW); + x[155] = y[155] / (143.165000 * YOW); + x[156] = y[156] / (108.096000 * YOW); + x[157] = y[157] / (28.014000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 158; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); + if (h < hmin) { + // Linear Extrapolation below tmin + CKCPBS(tmin, y, cp); + t = tmin - (hmin - h) / cp; + ierr = 1; + return; + } + if (h > hmax) { + // Linear Extrapolation above tmax + CKCPBS(tmax, y, cp); + t = tmax - (hmax - h) / cp; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + } + for (int i = 0; i < maxiter; ++i) { + CKHBMS(t1, y, h1); + CKCPBS(t1, y, cp); + dt = (h - h1) / cp; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// Compute P = rhoRT/W(x) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPX( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& P) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 1.008000; // H + XW += x[1] * 31.998000; // O2 + XW += x[2] * 15.999000; // O + XW += x[3] * 17.007000; // OH + XW += x[4] * 2.016000; // H2 + XW += x[5] * 18.015000; // H2O + XW += x[6] * 44.009000; // CO2 + XW += x[7] * 33.006000; // HO2 + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 28.010000; // CO + XW += x[10] * 29.018000; // HCO + XW += x[11] * 12.011000; // C + XW += x[12] * 13.019000; // CH + XW += x[13] * 14.027000; // T-CH2 + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 30.026000; // CH2O + XW += x[16] * 41.029000; // HCCO + XW += x[17] * 25.030000; // C2H + XW += x[18] * 42.037000; // CH2CO + XW += x[19] * 26.038000; // C2H2 + XW += x[20] * 14.027000; // S-CH2 + XW += x[21] * 39.950000; // AR + XW += x[22] * 32.042000; // CH3OH + XW += x[23] * 31.034000; // CH2OH + XW += x[24] * 31.034000; // CH3O + XW += x[25] * 16.043000; // CH4 + XW += x[26] * 47.033000; // CH3O2 + XW += x[27] * 27.046000; // C2H3 + XW += x[28] * 28.054000; // C2H4 + XW += x[29] * 29.062000; // C2H5 + XW += x[30] * 42.037000; // HCCOH + XW += x[31] * 43.045000; // CH2CHO + XW += x[32] * 44.053000; // CH3CHO + XW += x[33] * 26.038000; // H2C2 + XW += x[34] * 45.061000; // C2H5O + XW += x[35] * 43.089000; // N-C3H7 + XW += x[36] * 30.070000; // C2H6 + XW += x[37] * 44.097000; // C3H8 + XW += x[38] * 42.081000; // C3H6 + XW += x[39] * 39.057000; // C3H3 + XW += x[40] * 40.065000; // P-C3H4 + XW += x[41] * 40.065000; // A-C3H4 + XW += x[42] * 41.073000; // S-C3H5 + XW += x[43] * 51.068000; // N-C4H3 + XW += x[44] * 56.064000; // C2H3CHO + XW += x[45] * 41.073000; // A-C3H5 + XW += x[46] * 40.021000; // C2O + XW += x[47] * 52.076000; // C4H4 + XW += x[48] * 38.049000; // C3H2 + XW += x[49] * 54.048000; // C3H2O + XW += x[50] * 50.060000; // C4H2 + XW += x[51] * 51.068000; // I-C4H3 + XW += x[52] * 41.073000; // T-C3H5 + XW += x[53] * 57.072000; // C3H5O + XW += x[54] * 49.052000; // C4H + XW += x[55] * 98.104000; // C8H2 + XW += x[56] * 74.082000; // C6H2 + XW += x[57] * 54.092000; // C4H6 + XW += x[58] * 53.084000; // N-C4H5 + XW += x[59] * 53.084000; // I-C4H5 + XW += x[60] * 78.114000; // A1 + XW += x[61] * 100.205000; // N-C7H16 + XW += x[62] * 71.143000; // C5H11 + XW += x[63] * 57.116000; // P-C4H9 + XW += x[64] * 99.197000; // C7H15 + XW += x[65] * 56.108000; // P-C4H8 + XW += x[66] * 70.135000; // C5H10 + XW += x[67] * 98.189000; // C7H14 + XW += x[68] * 115.196000; // C7H15O + XW += x[69] * 72.107000; // C3H7CHO + XW += x[70] * 55.100000; // C4H7 + XW += x[71] * 97.181000; // C7H13 + XW += x[72] * 69.127000; // C5H9 + XW += x[73] * 71.099000; // C4H7O + XW += x[74] * 59.088000; // N-C3H7O + XW += x[75] * 114.232000; // I-C8H18 + XW += x[76] * 99.197000; // Y-C7H15 + XW += x[77] * 56.108000; // I-C4H8 + XW += x[78] * 43.089000; // I-C3H7 + XW += x[79] * 57.116000; // T-C4H9 + XW += x[80] * 113.224000; // C-C8H17 + XW += x[81] * 98.189000; // Y-C7H14 + XW += x[82] * 129.223000; // D-C8H17O + XW += x[83] * 58.080000; // CH3COCH3 + XW += x[84] * 55.100000; // I-C4H7 + XW += x[85] * 97.181000; // X-C7H13 + XW += x[86] * 70.091000; // I-C3H5CHO + XW += x[87] * 73.115000; // T-C4H9O + XW += x[88] * 71.099000; // I-C4H7O + XW += x[89] * 78.114000; // C5H4CH2 + XW += x[90] * 77.106000; // A1- + XW += x[91] * 103.144000; // A1C2H2 + XW += x[92] * 104.152000; // A1C2H3 + XW += x[93] * 102.136000; // A1C2H + XW += x[94] * 101.128000; // A1C2H* + XW += x[95] * 103.144000; // A1C2H3* + XW += x[96] * 127.166000; // A2- + XW += x[97] * 128.174000; // A2 + XW += x[98] * 127.166000; // A2* + XW += x[99] * 153.204000; // A2C2H2A + XW += x[100] * 153.204000; // A2C2H2B + XW += x[101] * 152.196000; // A2C2HA + XW += x[102] * 152.196000; // A2C2HB + XW += x[103] * 151.188000; // A2C2HA* + XW += x[104] * 151.188000; // A2C2HB* + XW += x[105] * 152.196000; // A2R5 + XW += x[106] * 151.188000; // A2R5- + XW += x[107] * 177.226000; // A2R5C2H2 + XW += x[108] * 176.218000; // A2R5C2H + XW += x[109] * 175.210000; // A2R5C2H* + XW += x[110] * 154.212000; // P2 + XW += x[111] * 153.204000; // P2- + XW += x[112] * 177.226000; // A3- + XW += x[113] * 178.234000; // A3 + XW += x[114] * 177.226000; // A3* + XW += x[115] * 201.248000; // A3R5- + XW += x[116] * 202.256000; // A3R5 + XW += x[117] * 202.256000; // A4 + XW += x[118] * 201.248000; // A4- + XW += x[119] * 226.278000; // A4R5 + XW += x[120] * 202.256000; // FLTN + XW += x[121] * 66.103000; // C5H6 + XW += x[122] * 65.095000; // C5H5 + XW += x[123] * 81.094000; // T-C5H5O + XW += x[124] * 80.086000; // C5H4O + XW += x[125] * 81.094000; // S-C5H5O + XW += x[126] * 116.163000; // C9H8 + XW += x[127] * 115.155000; // C9H7 + XW += x[128] * 91.133000; // A1CH2 + XW += x[129] * 130.146000; // C9H6O + XW += x[130] * 76.098000; // O-C6H4 + XW += x[131] * 92.141000; // A1CH3 + XW += x[132] * 94.113000; // A1OH + XW += x[133] * 108.140000; // HOA1CH3 + XW += x[134] * 107.132000; // OA1CH3 + XW += x[135] * 107.132000; // A1CH2O + XW += x[136] * 108.140000; // A1CH2OH + XW += x[137] * 106.124000; // A1CHO + XW += x[138] * 93.105000; // A1O + XW += x[139] * 91.133000; // A1CH3* + XW += x[140] * 105.160000; // A1C2H4 + XW += x[141] * 106.168000; // A1C2H5 + XW += x[142] * 137.158000; // C8H9O2 + XW += x[143] * 137.158000; // C8H8OOH + XW += x[144] * 152.149000; // OC8H7OOH + XW += x[145] * 106.168000; // A1CH3CH3 + XW += x[146] * 105.160000; // A1CH3CH2 + XW += x[147] * 120.151000; // A1CH3CHO + XW += x[148] * 142.201000; // A2CH3 + XW += x[149] * 119.143000; // A1CHOCH2 + XW += x[150] * 134.134000; // A1CHOCHO + XW += x[151] * 144.173000; // A2OH + XW += x[152] * 141.193000; // A2CH2 + XW += x[153] * 157.192000; // A2CH2O + XW += x[154] * 156.184000; // A2CHO + XW += x[155] * 143.165000; // A2O + XW += x[156] * 108.096000; // OC6H4O + XW += x[157] * 28.014000; // N2 + P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(y) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPY( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& P) +{ + amrex::Real YOW = 0; // for computing mean MW + + for (int i = 0; i < 158; i++) { + YOW += y[i] * imw(i); + } + P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(c) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPC( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& P) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 1.008000; // H + W += c[1] * 31.998000; // O2 + W += c[2] * 15.999000; // O + W += c[3] * 17.007000; // OH + W += c[4] * 2.016000; // H2 + W += c[5] * 18.015000; // H2O + W += c[6] * 44.009000; // CO2 + W += c[7] * 33.006000; // HO2 + W += c[8] * 34.014000; // H2O2 + W += c[9] * 28.010000; // CO + W += c[10] * 29.018000; // HCO + W += c[11] * 12.011000; // C + W += c[12] * 13.019000; // CH + W += c[13] * 14.027000; // T-CH2 + W += c[14] * 15.035000; // CH3 + W += c[15] * 30.026000; // CH2O + W += c[16] * 41.029000; // HCCO + W += c[17] * 25.030000; // C2H + W += c[18] * 42.037000; // CH2CO + W += c[19] * 26.038000; // C2H2 + W += c[20] * 14.027000; // S-CH2 + W += c[21] * 39.950000; // AR + W += c[22] * 32.042000; // CH3OH + W += c[23] * 31.034000; // CH2OH + W += c[24] * 31.034000; // CH3O + W += c[25] * 16.043000; // CH4 + W += c[26] * 47.033000; // CH3O2 + W += c[27] * 27.046000; // C2H3 + W += c[28] * 28.054000; // C2H4 + W += c[29] * 29.062000; // C2H5 + W += c[30] * 42.037000; // HCCOH + W += c[31] * 43.045000; // CH2CHO + W += c[32] * 44.053000; // CH3CHO + W += c[33] * 26.038000; // H2C2 + W += c[34] * 45.061000; // C2H5O + W += c[35] * 43.089000; // N-C3H7 + W += c[36] * 30.070000; // C2H6 + W += c[37] * 44.097000; // C3H8 + W += c[38] * 42.081000; // C3H6 + W += c[39] * 39.057000; // C3H3 + W += c[40] * 40.065000; // P-C3H4 + W += c[41] * 40.065000; // A-C3H4 + W += c[42] * 41.073000; // S-C3H5 + W += c[43] * 51.068000; // N-C4H3 + W += c[44] * 56.064000; // C2H3CHO + W += c[45] * 41.073000; // A-C3H5 + W += c[46] * 40.021000; // C2O + W += c[47] * 52.076000; // C4H4 + W += c[48] * 38.049000; // C3H2 + W += c[49] * 54.048000; // C3H2O + W += c[50] * 50.060000; // C4H2 + W += c[51] * 51.068000; // I-C4H3 + W += c[52] * 41.073000; // T-C3H5 + W += c[53] * 57.072000; // C3H5O + W += c[54] * 49.052000; // C4H + W += c[55] * 98.104000; // C8H2 + W += c[56] * 74.082000; // C6H2 + W += c[57] * 54.092000; // C4H6 + W += c[58] * 53.084000; // N-C4H5 + W += c[59] * 53.084000; // I-C4H5 + W += c[60] * 78.114000; // A1 + W += c[61] * 100.205000; // N-C7H16 + W += c[62] * 71.143000; // C5H11 + W += c[63] * 57.116000; // P-C4H9 + W += c[64] * 99.197000; // C7H15 + W += c[65] * 56.108000; // P-C4H8 + W += c[66] * 70.135000; // C5H10 + W += c[67] * 98.189000; // C7H14 + W += c[68] * 115.196000; // C7H15O + W += c[69] * 72.107000; // C3H7CHO + W += c[70] * 55.100000; // C4H7 + W += c[71] * 97.181000; // C7H13 + W += c[72] * 69.127000; // C5H9 + W += c[73] * 71.099000; // C4H7O + W += c[74] * 59.088000; // N-C3H7O + W += c[75] * 114.232000; // I-C8H18 + W += c[76] * 99.197000; // Y-C7H15 + W += c[77] * 56.108000; // I-C4H8 + W += c[78] * 43.089000; // I-C3H7 + W += c[79] * 57.116000; // T-C4H9 + W += c[80] * 113.224000; // C-C8H17 + W += c[81] * 98.189000; // Y-C7H14 + W += c[82] * 129.223000; // D-C8H17O + W += c[83] * 58.080000; // CH3COCH3 + W += c[84] * 55.100000; // I-C4H7 + W += c[85] * 97.181000; // X-C7H13 + W += c[86] * 70.091000; // I-C3H5CHO + W += c[87] * 73.115000; // T-C4H9O + W += c[88] * 71.099000; // I-C4H7O + W += c[89] * 78.114000; // C5H4CH2 + W += c[90] * 77.106000; // A1- + W += c[91] * 103.144000; // A1C2H2 + W += c[92] * 104.152000; // A1C2H3 + W += c[93] * 102.136000; // A1C2H + W += c[94] * 101.128000; // A1C2H* + W += c[95] * 103.144000; // A1C2H3* + W += c[96] * 127.166000; // A2- + W += c[97] * 128.174000; // A2 + W += c[98] * 127.166000; // A2* + W += c[99] * 153.204000; // A2C2H2A + W += c[100] * 153.204000; // A2C2H2B + W += c[101] * 152.196000; // A2C2HA + W += c[102] * 152.196000; // A2C2HB + W += c[103] * 151.188000; // A2C2HA* + W += c[104] * 151.188000; // A2C2HB* + W += c[105] * 152.196000; // A2R5 + W += c[106] * 151.188000; // A2R5- + W += c[107] * 177.226000; // A2R5C2H2 + W += c[108] * 176.218000; // A2R5C2H + W += c[109] * 175.210000; // A2R5C2H* + W += c[110] * 154.212000; // P2 + W += c[111] * 153.204000; // P2- + W += c[112] * 177.226000; // A3- + W += c[113] * 178.234000; // A3 + W += c[114] * 177.226000; // A3* + W += c[115] * 201.248000; // A3R5- + W += c[116] * 202.256000; // A3R5 + W += c[117] * 202.256000; // A4 + W += c[118] * 201.248000; // A4- + W += c[119] * 226.278000; // A4R5 + W += c[120] * 202.256000; // FLTN + W += c[121] * 66.103000; // C5H6 + W += c[122] * 65.095000; // C5H5 + W += c[123] * 81.094000; // T-C5H5O + W += c[124] * 80.086000; // C5H4O + W += c[125] * 81.094000; // S-C5H5O + W += c[126] * 116.163000; // C9H8 + W += c[127] * 115.155000; // C9H7 + W += c[128] * 91.133000; // A1CH2 + W += c[129] * 130.146000; // C9H6O + W += c[130] * 76.098000; // O-C6H4 + W += c[131] * 92.141000; // A1CH3 + W += c[132] * 94.113000; // A1OH + W += c[133] * 108.140000; // HOA1CH3 + W += c[134] * 107.132000; // OA1CH3 + W += c[135] * 107.132000; // A1CH2O + W += c[136] * 108.140000; // A1CH2OH + W += c[137] * 106.124000; // A1CHO + W += c[138] * 93.105000; // A1O + W += c[139] * 91.133000; // A1CH3* + W += c[140] * 105.160000; // A1C2H4 + W += c[141] * 106.168000; // A1C2H5 + W += c[142] * 137.158000; // C8H9O2 + W += c[143] * 137.158000; // C8H8OOH + W += c[144] * 152.149000; // OC8H7OOH + W += c[145] * 106.168000; // A1CH3CH3 + W += c[146] * 105.160000; // A1CH3CH2 + W += c[147] * 120.151000; // A1CH3CHO + W += c[148] * 142.201000; // A2CH3 + W += c[149] * 119.143000; // A1CHOCH2 + W += c[150] * 134.134000; // A1CHOCHO + W += c[151] * 144.173000; // A2OH + W += c[152] * 141.193000; // A2CH2 + W += c[153] * 157.192000; // A2CH2O + W += c[154] * 156.184000; // A2CHO + W += c[155] * 143.165000; // A2O + W += c[156] * 108.096000; // OC6H4O + W += c[157] * 28.014000; // N2 + + for (int id = 0; id < 158; ++id) { + sumC += c[id]; + } + P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W +} + +// Compute rho = PW(x)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOX( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& rho) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 1.008000; // H + XW += x[1] * 31.998000; // O2 + XW += x[2] * 15.999000; // O + XW += x[3] * 17.007000; // OH + XW += x[4] * 2.016000; // H2 + XW += x[5] * 18.015000; // H2O + XW += x[6] * 44.009000; // CO2 + XW += x[7] * 33.006000; // HO2 + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 28.010000; // CO + XW += x[10] * 29.018000; // HCO + XW += x[11] * 12.011000; // C + XW += x[12] * 13.019000; // CH + XW += x[13] * 14.027000; // T-CH2 + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 30.026000; // CH2O + XW += x[16] * 41.029000; // HCCO + XW += x[17] * 25.030000; // C2H + XW += x[18] * 42.037000; // CH2CO + XW += x[19] * 26.038000; // C2H2 + XW += x[20] * 14.027000; // S-CH2 + XW += x[21] * 39.950000; // AR + XW += x[22] * 32.042000; // CH3OH + XW += x[23] * 31.034000; // CH2OH + XW += x[24] * 31.034000; // CH3O + XW += x[25] * 16.043000; // CH4 + XW += x[26] * 47.033000; // CH3O2 + XW += x[27] * 27.046000; // C2H3 + XW += x[28] * 28.054000; // C2H4 + XW += x[29] * 29.062000; // C2H5 + XW += x[30] * 42.037000; // HCCOH + XW += x[31] * 43.045000; // CH2CHO + XW += x[32] * 44.053000; // CH3CHO + XW += x[33] * 26.038000; // H2C2 + XW += x[34] * 45.061000; // C2H5O + XW += x[35] * 43.089000; // N-C3H7 + XW += x[36] * 30.070000; // C2H6 + XW += x[37] * 44.097000; // C3H8 + XW += x[38] * 42.081000; // C3H6 + XW += x[39] * 39.057000; // C3H3 + XW += x[40] * 40.065000; // P-C3H4 + XW += x[41] * 40.065000; // A-C3H4 + XW += x[42] * 41.073000; // S-C3H5 + XW += x[43] * 51.068000; // N-C4H3 + XW += x[44] * 56.064000; // C2H3CHO + XW += x[45] * 41.073000; // A-C3H5 + XW += x[46] * 40.021000; // C2O + XW += x[47] * 52.076000; // C4H4 + XW += x[48] * 38.049000; // C3H2 + XW += x[49] * 54.048000; // C3H2O + XW += x[50] * 50.060000; // C4H2 + XW += x[51] * 51.068000; // I-C4H3 + XW += x[52] * 41.073000; // T-C3H5 + XW += x[53] * 57.072000; // C3H5O + XW += x[54] * 49.052000; // C4H + XW += x[55] * 98.104000; // C8H2 + XW += x[56] * 74.082000; // C6H2 + XW += x[57] * 54.092000; // C4H6 + XW += x[58] * 53.084000; // N-C4H5 + XW += x[59] * 53.084000; // I-C4H5 + XW += x[60] * 78.114000; // A1 + XW += x[61] * 100.205000; // N-C7H16 + XW += x[62] * 71.143000; // C5H11 + XW += x[63] * 57.116000; // P-C4H9 + XW += x[64] * 99.197000; // C7H15 + XW += x[65] * 56.108000; // P-C4H8 + XW += x[66] * 70.135000; // C5H10 + XW += x[67] * 98.189000; // C7H14 + XW += x[68] * 115.196000; // C7H15O + XW += x[69] * 72.107000; // C3H7CHO + XW += x[70] * 55.100000; // C4H7 + XW += x[71] * 97.181000; // C7H13 + XW += x[72] * 69.127000; // C5H9 + XW += x[73] * 71.099000; // C4H7O + XW += x[74] * 59.088000; // N-C3H7O + XW += x[75] * 114.232000; // I-C8H18 + XW += x[76] * 99.197000; // Y-C7H15 + XW += x[77] * 56.108000; // I-C4H8 + XW += x[78] * 43.089000; // I-C3H7 + XW += x[79] * 57.116000; // T-C4H9 + XW += x[80] * 113.224000; // C-C8H17 + XW += x[81] * 98.189000; // Y-C7H14 + XW += x[82] * 129.223000; // D-C8H17O + XW += x[83] * 58.080000; // CH3COCH3 + XW += x[84] * 55.100000; // I-C4H7 + XW += x[85] * 97.181000; // X-C7H13 + XW += x[86] * 70.091000; // I-C3H5CHO + XW += x[87] * 73.115000; // T-C4H9O + XW += x[88] * 71.099000; // I-C4H7O + XW += x[89] * 78.114000; // C5H4CH2 + XW += x[90] * 77.106000; // A1- + XW += x[91] * 103.144000; // A1C2H2 + XW += x[92] * 104.152000; // A1C2H3 + XW += x[93] * 102.136000; // A1C2H + XW += x[94] * 101.128000; // A1C2H* + XW += x[95] * 103.144000; // A1C2H3* + XW += x[96] * 127.166000; // A2- + XW += x[97] * 128.174000; // A2 + XW += x[98] * 127.166000; // A2* + XW += x[99] * 153.204000; // A2C2H2A + XW += x[100] * 153.204000; // A2C2H2B + XW += x[101] * 152.196000; // A2C2HA + XW += x[102] * 152.196000; // A2C2HB + XW += x[103] * 151.188000; // A2C2HA* + XW += x[104] * 151.188000; // A2C2HB* + XW += x[105] * 152.196000; // A2R5 + XW += x[106] * 151.188000; // A2R5- + XW += x[107] * 177.226000; // A2R5C2H2 + XW += x[108] * 176.218000; // A2R5C2H + XW += x[109] * 175.210000; // A2R5C2H* + XW += x[110] * 154.212000; // P2 + XW += x[111] * 153.204000; // P2- + XW += x[112] * 177.226000; // A3- + XW += x[113] * 178.234000; // A3 + XW += x[114] * 177.226000; // A3* + XW += x[115] * 201.248000; // A3R5- + XW += x[116] * 202.256000; // A3R5 + XW += x[117] * 202.256000; // A4 + XW += x[118] * 201.248000; // A4- + XW += x[119] * 226.278000; // A4R5 + XW += x[120] * 202.256000; // FLTN + XW += x[121] * 66.103000; // C5H6 + XW += x[122] * 65.095000; // C5H5 + XW += x[123] * 81.094000; // T-C5H5O + XW += x[124] * 80.086000; // C5H4O + XW += x[125] * 81.094000; // S-C5H5O + XW += x[126] * 116.163000; // C9H8 + XW += x[127] * 115.155000; // C9H7 + XW += x[128] * 91.133000; // A1CH2 + XW += x[129] * 130.146000; // C9H6O + XW += x[130] * 76.098000; // O-C6H4 + XW += x[131] * 92.141000; // A1CH3 + XW += x[132] * 94.113000; // A1OH + XW += x[133] * 108.140000; // HOA1CH3 + XW += x[134] * 107.132000; // OA1CH3 + XW += x[135] * 107.132000; // A1CH2O + XW += x[136] * 108.140000; // A1CH2OH + XW += x[137] * 106.124000; // A1CHO + XW += x[138] * 93.105000; // A1O + XW += x[139] * 91.133000; // A1CH3* + XW += x[140] * 105.160000; // A1C2H4 + XW += x[141] * 106.168000; // A1C2H5 + XW += x[142] * 137.158000; // C8H9O2 + XW += x[143] * 137.158000; // C8H8OOH + XW += x[144] * 152.149000; // OC8H7OOH + XW += x[145] * 106.168000; // A1CH3CH3 + XW += x[146] * 105.160000; // A1CH3CH2 + XW += x[147] * 120.151000; // A1CH3CHO + XW += x[148] * 142.201000; // A2CH3 + XW += x[149] * 119.143000; // A1CHOCH2 + XW += x[150] * 134.134000; // A1CHOCHO + XW += x[151] * 144.173000; // A2OH + XW += x[152] * 141.193000; // A2CH2 + XW += x[153] * 157.192000; // A2CH2O + XW += x[154] * 156.184000; // A2CHO + XW += x[155] * 143.165000; // A2O + XW += x[156] * 108.096000; // OC6H4O + XW += x[157] * 28.014000; // N2 + rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) +} + +// Compute rho = P*W(y)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOY( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& rho) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 158; i++) { + YOW += y[i] * imw(i); + } + + rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) +} + +// Compute rho = P*W(c)/(R*T) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOC( + const amrex::Real P, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& rho) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 1.008000; // H + W += c[1] * 31.998000; // O2 + W += c[2] * 15.999000; // O + W += c[3] * 17.007000; // OH + W += c[4] * 2.016000; // H2 + W += c[5] * 18.015000; // H2O + W += c[6] * 44.009000; // CO2 + W += c[7] * 33.006000; // HO2 + W += c[8] * 34.014000; // H2O2 + W += c[9] * 28.010000; // CO + W += c[10] * 29.018000; // HCO + W += c[11] * 12.011000; // C + W += c[12] * 13.019000; // CH + W += c[13] * 14.027000; // T-CH2 + W += c[14] * 15.035000; // CH3 + W += c[15] * 30.026000; // CH2O + W += c[16] * 41.029000; // HCCO + W += c[17] * 25.030000; // C2H + W += c[18] * 42.037000; // CH2CO + W += c[19] * 26.038000; // C2H2 + W += c[20] * 14.027000; // S-CH2 + W += c[21] * 39.950000; // AR + W += c[22] * 32.042000; // CH3OH + W += c[23] * 31.034000; // CH2OH + W += c[24] * 31.034000; // CH3O + W += c[25] * 16.043000; // CH4 + W += c[26] * 47.033000; // CH3O2 + W += c[27] * 27.046000; // C2H3 + W += c[28] * 28.054000; // C2H4 + W += c[29] * 29.062000; // C2H5 + W += c[30] * 42.037000; // HCCOH + W += c[31] * 43.045000; // CH2CHO + W += c[32] * 44.053000; // CH3CHO + W += c[33] * 26.038000; // H2C2 + W += c[34] * 45.061000; // C2H5O + W += c[35] * 43.089000; // N-C3H7 + W += c[36] * 30.070000; // C2H6 + W += c[37] * 44.097000; // C3H8 + W += c[38] * 42.081000; // C3H6 + W += c[39] * 39.057000; // C3H3 + W += c[40] * 40.065000; // P-C3H4 + W += c[41] * 40.065000; // A-C3H4 + W += c[42] * 41.073000; // S-C3H5 + W += c[43] * 51.068000; // N-C4H3 + W += c[44] * 56.064000; // C2H3CHO + W += c[45] * 41.073000; // A-C3H5 + W += c[46] * 40.021000; // C2O + W += c[47] * 52.076000; // C4H4 + W += c[48] * 38.049000; // C3H2 + W += c[49] * 54.048000; // C3H2O + W += c[50] * 50.060000; // C4H2 + W += c[51] * 51.068000; // I-C4H3 + W += c[52] * 41.073000; // T-C3H5 + W += c[53] * 57.072000; // C3H5O + W += c[54] * 49.052000; // C4H + W += c[55] * 98.104000; // C8H2 + W += c[56] * 74.082000; // C6H2 + W += c[57] * 54.092000; // C4H6 + W += c[58] * 53.084000; // N-C4H5 + W += c[59] * 53.084000; // I-C4H5 + W += c[60] * 78.114000; // A1 + W += c[61] * 100.205000; // N-C7H16 + W += c[62] * 71.143000; // C5H11 + W += c[63] * 57.116000; // P-C4H9 + W += c[64] * 99.197000; // C7H15 + W += c[65] * 56.108000; // P-C4H8 + W += c[66] * 70.135000; // C5H10 + W += c[67] * 98.189000; // C7H14 + W += c[68] * 115.196000; // C7H15O + W += c[69] * 72.107000; // C3H7CHO + W += c[70] * 55.100000; // C4H7 + W += c[71] * 97.181000; // C7H13 + W += c[72] * 69.127000; // C5H9 + W += c[73] * 71.099000; // C4H7O + W += c[74] * 59.088000; // N-C3H7O + W += c[75] * 114.232000; // I-C8H18 + W += c[76] * 99.197000; // Y-C7H15 + W += c[77] * 56.108000; // I-C4H8 + W += c[78] * 43.089000; // I-C3H7 + W += c[79] * 57.116000; // T-C4H9 + W += c[80] * 113.224000; // C-C8H17 + W += c[81] * 98.189000; // Y-C7H14 + W += c[82] * 129.223000; // D-C8H17O + W += c[83] * 58.080000; // CH3COCH3 + W += c[84] * 55.100000; // I-C4H7 + W += c[85] * 97.181000; // X-C7H13 + W += c[86] * 70.091000; // I-C3H5CHO + W += c[87] * 73.115000; // T-C4H9O + W += c[88] * 71.099000; // I-C4H7O + W += c[89] * 78.114000; // C5H4CH2 + W += c[90] * 77.106000; // A1- + W += c[91] * 103.144000; // A1C2H2 + W += c[92] * 104.152000; // A1C2H3 + W += c[93] * 102.136000; // A1C2H + W += c[94] * 101.128000; // A1C2H* + W += c[95] * 103.144000; // A1C2H3* + W += c[96] * 127.166000; // A2- + W += c[97] * 128.174000; // A2 + W += c[98] * 127.166000; // A2* + W += c[99] * 153.204000; // A2C2H2A + W += c[100] * 153.204000; // A2C2H2B + W += c[101] * 152.196000; // A2C2HA + W += c[102] * 152.196000; // A2C2HB + W += c[103] * 151.188000; // A2C2HA* + W += c[104] * 151.188000; // A2C2HB* + W += c[105] * 152.196000; // A2R5 + W += c[106] * 151.188000; // A2R5- + W += c[107] * 177.226000; // A2R5C2H2 + W += c[108] * 176.218000; // A2R5C2H + W += c[109] * 175.210000; // A2R5C2H* + W += c[110] * 154.212000; // P2 + W += c[111] * 153.204000; // P2- + W += c[112] * 177.226000; // A3- + W += c[113] * 178.234000; // A3 + W += c[114] * 177.226000; // A3* + W += c[115] * 201.248000; // A3R5- + W += c[116] * 202.256000; // A3R5 + W += c[117] * 202.256000; // A4 + W += c[118] * 201.248000; // A4- + W += c[119] * 226.278000; // A4R5 + W += c[120] * 202.256000; // FLTN + W += c[121] * 66.103000; // C5H6 + W += c[122] * 65.095000; // C5H5 + W += c[123] * 81.094000; // T-C5H5O + W += c[124] * 80.086000; // C5H4O + W += c[125] * 81.094000; // S-C5H5O + W += c[126] * 116.163000; // C9H8 + W += c[127] * 115.155000; // C9H7 + W += c[128] * 91.133000; // A1CH2 + W += c[129] * 130.146000; // C9H6O + W += c[130] * 76.098000; // O-C6H4 + W += c[131] * 92.141000; // A1CH3 + W += c[132] * 94.113000; // A1OH + W += c[133] * 108.140000; // HOA1CH3 + W += c[134] * 107.132000; // OA1CH3 + W += c[135] * 107.132000; // A1CH2O + W += c[136] * 108.140000; // A1CH2OH + W += c[137] * 106.124000; // A1CHO + W += c[138] * 93.105000; // A1O + W += c[139] * 91.133000; // A1CH3* + W += c[140] * 105.160000; // A1C2H4 + W += c[141] * 106.168000; // A1C2H5 + W += c[142] * 137.158000; // C8H9O2 + W += c[143] * 137.158000; // C8H8OOH + W += c[144] * 152.149000; // OC8H7OOH + W += c[145] * 106.168000; // A1CH3CH3 + W += c[146] * 105.160000; // A1CH3CH2 + W += c[147] * 120.151000; // A1CH3CHO + W += c[148] * 142.201000; // A2CH3 + W += c[149] * 119.143000; // A1CHOCH2 + W += c[150] * 134.134000; // A1CHOCHO + W += c[151] * 144.173000; // A2OH + W += c[152] * 141.193000; // A2CH2 + W += c[153] * 157.192000; // A2CH2O + W += c[154] * 156.184000; // A2CHO + W += c[155] * 143.165000; // A2O + W += c[156] * 108.096000; // OC6H4O + W += c[157] * 28.014000; // N2 + + for (int id = 0; id < 158; ++id) { + sumC += c[id]; + } + rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) +} + +// get molecular weight for all species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWT(amrex::Real wt[]) +{ + get_mw(wt); +} + +// given y[species]: mass fractions +// s mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWY(const amrex::Real y[], amrex::Real& wtm) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 158; i++) { + YOW += y[i] * imw(i); + } + + wtm = 1.0 / YOW; +} + +// given x[species]: mole fractions +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWX(const amrex::Real x[], amrex::Real& wtm) +{ + amrex::Real XW = 0; // see Eq 4 in CK Manual + XW += x[0] * 1.008000; // H + XW += x[1] * 31.998000; // O2 + XW += x[2] * 15.999000; // O + XW += x[3] * 17.007000; // OH + XW += x[4] * 2.016000; // H2 + XW += x[5] * 18.015000; // H2O + XW += x[6] * 44.009000; // CO2 + XW += x[7] * 33.006000; // HO2 + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 28.010000; // CO + XW += x[10] * 29.018000; // HCO + XW += x[11] * 12.011000; // C + XW += x[12] * 13.019000; // CH + XW += x[13] * 14.027000; // T-CH2 + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 30.026000; // CH2O + XW += x[16] * 41.029000; // HCCO + XW += x[17] * 25.030000; // C2H + XW += x[18] * 42.037000; // CH2CO + XW += x[19] * 26.038000; // C2H2 + XW += x[20] * 14.027000; // S-CH2 + XW += x[21] * 39.950000; // AR + XW += x[22] * 32.042000; // CH3OH + XW += x[23] * 31.034000; // CH2OH + XW += x[24] * 31.034000; // CH3O + XW += x[25] * 16.043000; // CH4 + XW += x[26] * 47.033000; // CH3O2 + XW += x[27] * 27.046000; // C2H3 + XW += x[28] * 28.054000; // C2H4 + XW += x[29] * 29.062000; // C2H5 + XW += x[30] * 42.037000; // HCCOH + XW += x[31] * 43.045000; // CH2CHO + XW += x[32] * 44.053000; // CH3CHO + XW += x[33] * 26.038000; // H2C2 + XW += x[34] * 45.061000; // C2H5O + XW += x[35] * 43.089000; // N-C3H7 + XW += x[36] * 30.070000; // C2H6 + XW += x[37] * 44.097000; // C3H8 + XW += x[38] * 42.081000; // C3H6 + XW += x[39] * 39.057000; // C3H3 + XW += x[40] * 40.065000; // P-C3H4 + XW += x[41] * 40.065000; // A-C3H4 + XW += x[42] * 41.073000; // S-C3H5 + XW += x[43] * 51.068000; // N-C4H3 + XW += x[44] * 56.064000; // C2H3CHO + XW += x[45] * 41.073000; // A-C3H5 + XW += x[46] * 40.021000; // C2O + XW += x[47] * 52.076000; // C4H4 + XW += x[48] * 38.049000; // C3H2 + XW += x[49] * 54.048000; // C3H2O + XW += x[50] * 50.060000; // C4H2 + XW += x[51] * 51.068000; // I-C4H3 + XW += x[52] * 41.073000; // T-C3H5 + XW += x[53] * 57.072000; // C3H5O + XW += x[54] * 49.052000; // C4H + XW += x[55] * 98.104000; // C8H2 + XW += x[56] * 74.082000; // C6H2 + XW += x[57] * 54.092000; // C4H6 + XW += x[58] * 53.084000; // N-C4H5 + XW += x[59] * 53.084000; // I-C4H5 + XW += x[60] * 78.114000; // A1 + XW += x[61] * 100.205000; // N-C7H16 + XW += x[62] * 71.143000; // C5H11 + XW += x[63] * 57.116000; // P-C4H9 + XW += x[64] * 99.197000; // C7H15 + XW += x[65] * 56.108000; // P-C4H8 + XW += x[66] * 70.135000; // C5H10 + XW += x[67] * 98.189000; // C7H14 + XW += x[68] * 115.196000; // C7H15O + XW += x[69] * 72.107000; // C3H7CHO + XW += x[70] * 55.100000; // C4H7 + XW += x[71] * 97.181000; // C7H13 + XW += x[72] * 69.127000; // C5H9 + XW += x[73] * 71.099000; // C4H7O + XW += x[74] * 59.088000; // N-C3H7O + XW += x[75] * 114.232000; // I-C8H18 + XW += x[76] * 99.197000; // Y-C7H15 + XW += x[77] * 56.108000; // I-C4H8 + XW += x[78] * 43.089000; // I-C3H7 + XW += x[79] * 57.116000; // T-C4H9 + XW += x[80] * 113.224000; // C-C8H17 + XW += x[81] * 98.189000; // Y-C7H14 + XW += x[82] * 129.223000; // D-C8H17O + XW += x[83] * 58.080000; // CH3COCH3 + XW += x[84] * 55.100000; // I-C4H7 + XW += x[85] * 97.181000; // X-C7H13 + XW += x[86] * 70.091000; // I-C3H5CHO + XW += x[87] * 73.115000; // T-C4H9O + XW += x[88] * 71.099000; // I-C4H7O + XW += x[89] * 78.114000; // C5H4CH2 + XW += x[90] * 77.106000; // A1- + XW += x[91] * 103.144000; // A1C2H2 + XW += x[92] * 104.152000; // A1C2H3 + XW += x[93] * 102.136000; // A1C2H + XW += x[94] * 101.128000; // A1C2H* + XW += x[95] * 103.144000; // A1C2H3* + XW += x[96] * 127.166000; // A2- + XW += x[97] * 128.174000; // A2 + XW += x[98] * 127.166000; // A2* + XW += x[99] * 153.204000; // A2C2H2A + XW += x[100] * 153.204000; // A2C2H2B + XW += x[101] * 152.196000; // A2C2HA + XW += x[102] * 152.196000; // A2C2HB + XW += x[103] * 151.188000; // A2C2HA* + XW += x[104] * 151.188000; // A2C2HB* + XW += x[105] * 152.196000; // A2R5 + XW += x[106] * 151.188000; // A2R5- + XW += x[107] * 177.226000; // A2R5C2H2 + XW += x[108] * 176.218000; // A2R5C2H + XW += x[109] * 175.210000; // A2R5C2H* + XW += x[110] * 154.212000; // P2 + XW += x[111] * 153.204000; // P2- + XW += x[112] * 177.226000; // A3- + XW += x[113] * 178.234000; // A3 + XW += x[114] * 177.226000; // A3* + XW += x[115] * 201.248000; // A3R5- + XW += x[116] * 202.256000; // A3R5 + XW += x[117] * 202.256000; // A4 + XW += x[118] * 201.248000; // A4- + XW += x[119] * 226.278000; // A4R5 + XW += x[120] * 202.256000; // FLTN + XW += x[121] * 66.103000; // C5H6 + XW += x[122] * 65.095000; // C5H5 + XW += x[123] * 81.094000; // T-C5H5O + XW += x[124] * 80.086000; // C5H4O + XW += x[125] * 81.094000; // S-C5H5O + XW += x[126] * 116.163000; // C9H8 + XW += x[127] * 115.155000; // C9H7 + XW += x[128] * 91.133000; // A1CH2 + XW += x[129] * 130.146000; // C9H6O + XW += x[130] * 76.098000; // O-C6H4 + XW += x[131] * 92.141000; // A1CH3 + XW += x[132] * 94.113000; // A1OH + XW += x[133] * 108.140000; // HOA1CH3 + XW += x[134] * 107.132000; // OA1CH3 + XW += x[135] * 107.132000; // A1CH2O + XW += x[136] * 108.140000; // A1CH2OH + XW += x[137] * 106.124000; // A1CHO + XW += x[138] * 93.105000; // A1O + XW += x[139] * 91.133000; // A1CH3* + XW += x[140] * 105.160000; // A1C2H4 + XW += x[141] * 106.168000; // A1C2H5 + XW += x[142] * 137.158000; // C8H9O2 + XW += x[143] * 137.158000; // C8H8OOH + XW += x[144] * 152.149000; // OC8H7OOH + XW += x[145] * 106.168000; // A1CH3CH3 + XW += x[146] * 105.160000; // A1CH3CH2 + XW += x[147] * 120.151000; // A1CH3CHO + XW += x[148] * 142.201000; // A2CH3 + XW += x[149] * 119.143000; // A1CHOCH2 + XW += x[150] * 134.134000; // A1CHOCHO + XW += x[151] * 144.173000; // A2OH + XW += x[152] * 141.193000; // A2CH2 + XW += x[153] * 157.192000; // A2CH2O + XW += x[154] * 156.184000; // A2CHO + XW += x[155] * 143.165000; // A2O + XW += x[156] * 108.096000; // OC6H4O + XW += x[157] * 28.014000; // N2 + wtm = XW; +} + +// given c[species]: molar concentration +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWC(const amrex::Real c[], amrex::Real& wtm) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 1.008000; // H + W += c[1] * 31.998000; // O2 + W += c[2] * 15.999000; // O + W += c[3] * 17.007000; // OH + W += c[4] * 2.016000; // H2 + W += c[5] * 18.015000; // H2O + W += c[6] * 44.009000; // CO2 + W += c[7] * 33.006000; // HO2 + W += c[8] * 34.014000; // H2O2 + W += c[9] * 28.010000; // CO + W += c[10] * 29.018000; // HCO + W += c[11] * 12.011000; // C + W += c[12] * 13.019000; // CH + W += c[13] * 14.027000; // T-CH2 + W += c[14] * 15.035000; // CH3 + W += c[15] * 30.026000; // CH2O + W += c[16] * 41.029000; // HCCO + W += c[17] * 25.030000; // C2H + W += c[18] * 42.037000; // CH2CO + W += c[19] * 26.038000; // C2H2 + W += c[20] * 14.027000; // S-CH2 + W += c[21] * 39.950000; // AR + W += c[22] * 32.042000; // CH3OH + W += c[23] * 31.034000; // CH2OH + W += c[24] * 31.034000; // CH3O + W += c[25] * 16.043000; // CH4 + W += c[26] * 47.033000; // CH3O2 + W += c[27] * 27.046000; // C2H3 + W += c[28] * 28.054000; // C2H4 + W += c[29] * 29.062000; // C2H5 + W += c[30] * 42.037000; // HCCOH + W += c[31] * 43.045000; // CH2CHO + W += c[32] * 44.053000; // CH3CHO + W += c[33] * 26.038000; // H2C2 + W += c[34] * 45.061000; // C2H5O + W += c[35] * 43.089000; // N-C3H7 + W += c[36] * 30.070000; // C2H6 + W += c[37] * 44.097000; // C3H8 + W += c[38] * 42.081000; // C3H6 + W += c[39] * 39.057000; // C3H3 + W += c[40] * 40.065000; // P-C3H4 + W += c[41] * 40.065000; // A-C3H4 + W += c[42] * 41.073000; // S-C3H5 + W += c[43] * 51.068000; // N-C4H3 + W += c[44] * 56.064000; // C2H3CHO + W += c[45] * 41.073000; // A-C3H5 + W += c[46] * 40.021000; // C2O + W += c[47] * 52.076000; // C4H4 + W += c[48] * 38.049000; // C3H2 + W += c[49] * 54.048000; // C3H2O + W += c[50] * 50.060000; // C4H2 + W += c[51] * 51.068000; // I-C4H3 + W += c[52] * 41.073000; // T-C3H5 + W += c[53] * 57.072000; // C3H5O + W += c[54] * 49.052000; // C4H + W += c[55] * 98.104000; // C8H2 + W += c[56] * 74.082000; // C6H2 + W += c[57] * 54.092000; // C4H6 + W += c[58] * 53.084000; // N-C4H5 + W += c[59] * 53.084000; // I-C4H5 + W += c[60] * 78.114000; // A1 + W += c[61] * 100.205000; // N-C7H16 + W += c[62] * 71.143000; // C5H11 + W += c[63] * 57.116000; // P-C4H9 + W += c[64] * 99.197000; // C7H15 + W += c[65] * 56.108000; // P-C4H8 + W += c[66] * 70.135000; // C5H10 + W += c[67] * 98.189000; // C7H14 + W += c[68] * 115.196000; // C7H15O + W += c[69] * 72.107000; // C3H7CHO + W += c[70] * 55.100000; // C4H7 + W += c[71] * 97.181000; // C7H13 + W += c[72] * 69.127000; // C5H9 + W += c[73] * 71.099000; // C4H7O + W += c[74] * 59.088000; // N-C3H7O + W += c[75] * 114.232000; // I-C8H18 + W += c[76] * 99.197000; // Y-C7H15 + W += c[77] * 56.108000; // I-C4H8 + W += c[78] * 43.089000; // I-C3H7 + W += c[79] * 57.116000; // T-C4H9 + W += c[80] * 113.224000; // C-C8H17 + W += c[81] * 98.189000; // Y-C7H14 + W += c[82] * 129.223000; // D-C8H17O + W += c[83] * 58.080000; // CH3COCH3 + W += c[84] * 55.100000; // I-C4H7 + W += c[85] * 97.181000; // X-C7H13 + W += c[86] * 70.091000; // I-C3H5CHO + W += c[87] * 73.115000; // T-C4H9O + W += c[88] * 71.099000; // I-C4H7O + W += c[89] * 78.114000; // C5H4CH2 + W += c[90] * 77.106000; // A1- + W += c[91] * 103.144000; // A1C2H2 + W += c[92] * 104.152000; // A1C2H3 + W += c[93] * 102.136000; // A1C2H + W += c[94] * 101.128000; // A1C2H* + W += c[95] * 103.144000; // A1C2H3* + W += c[96] * 127.166000; // A2- + W += c[97] * 128.174000; // A2 + W += c[98] * 127.166000; // A2* + W += c[99] * 153.204000; // A2C2H2A + W += c[100] * 153.204000; // A2C2H2B + W += c[101] * 152.196000; // A2C2HA + W += c[102] * 152.196000; // A2C2HB + W += c[103] * 151.188000; // A2C2HA* + W += c[104] * 151.188000; // A2C2HB* + W += c[105] * 152.196000; // A2R5 + W += c[106] * 151.188000; // A2R5- + W += c[107] * 177.226000; // A2R5C2H2 + W += c[108] * 176.218000; // A2R5C2H + W += c[109] * 175.210000; // A2R5C2H* + W += c[110] * 154.212000; // P2 + W += c[111] * 153.204000; // P2- + W += c[112] * 177.226000; // A3- + W += c[113] * 178.234000; // A3 + W += c[114] * 177.226000; // A3* + W += c[115] * 201.248000; // A3R5- + W += c[116] * 202.256000; // A3R5 + W += c[117] * 202.256000; // A4 + W += c[118] * 201.248000; // A4- + W += c[119] * 226.278000; // A4R5 + W += c[120] * 202.256000; // FLTN + W += c[121] * 66.103000; // C5H6 + W += c[122] * 65.095000; // C5H5 + W += c[123] * 81.094000; // T-C5H5O + W += c[124] * 80.086000; // C5H4O + W += c[125] * 81.094000; // S-C5H5O + W += c[126] * 116.163000; // C9H8 + W += c[127] * 115.155000; // C9H7 + W += c[128] * 91.133000; // A1CH2 + W += c[129] * 130.146000; // C9H6O + W += c[130] * 76.098000; // O-C6H4 + W += c[131] * 92.141000; // A1CH3 + W += c[132] * 94.113000; // A1OH + W += c[133] * 108.140000; // HOA1CH3 + W += c[134] * 107.132000; // OA1CH3 + W += c[135] * 107.132000; // A1CH2O + W += c[136] * 108.140000; // A1CH2OH + W += c[137] * 106.124000; // A1CHO + W += c[138] * 93.105000; // A1O + W += c[139] * 91.133000; // A1CH3* + W += c[140] * 105.160000; // A1C2H4 + W += c[141] * 106.168000; // A1C2H5 + W += c[142] * 137.158000; // C8H9O2 + W += c[143] * 137.158000; // C8H8OOH + W += c[144] * 152.149000; // OC8H7OOH + W += c[145] * 106.168000; // A1CH3CH3 + W += c[146] * 105.160000; // A1CH3CH2 + W += c[147] * 120.151000; // A1CH3CHO + W += c[148] * 142.201000; // A2CH3 + W += c[149] * 119.143000; // A1CHOCH2 + W += c[150] * 134.134000; // A1CHOCHO + W += c[151] * 144.173000; // A2OH + W += c[152] * 141.193000; // A2CH2 + W += c[153] * 157.192000; // A2CH2O + W += c[154] * 156.184000; // A2CHO + W += c[155] * 143.165000; // A2O + W += c[156] * 108.096000; // OC6H4O + W += c[157] * 28.014000; // N2 + + for (int id = 0; id < 158; ++id) { + sumC += c[id]; + } + // CK provides no guard against division by zero + wtm = W / sumC; +} + +// get Cp/R as a function of T +// for all species (Eq 19) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPOR(const amrex::Real T, amrex::Real cpor[]) +{ + cp_R(cpor, T); +} + +// get H/RT as a function of T +// for all species (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHORT(const amrex::Real T, amrex::Real hort[]) +{ + speciesEnthalpy(hort, T); +} + +// get S/R as a function of T +// for all species (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSOR(const amrex::Real T, amrex::Real sor[]) +{ + speciesEntropy(sor, T); +} + +// convert y[species] (mass fracs) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTX(const amrex::Real y[], amrex::Real x[]) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 158; i++) { + YOW += y[i] * imw(i); + } + + amrex::Real YOWINV = 1.0 / YOW; + + for (int i = 0; i < 158; i++) { + x[i] = y[i] * imw(i) * YOWINV; + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real c[]) +{ + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 158; i++) { + c[i] = y[i] * imw(i); + } + for (int i = 0; i < 158; i++) { + YOW += c[i]; + } + + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // Now compute conversion + + for (int i = 0; i < 158; i++) { + c[i] = PWORT * y[i] * imw(i); + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCR( + const amrex::Real rho, + amrex::Real /*T*/, + const amrex::Real y[], + amrex::Real c[]) +{ + + for (int i = 0; i < 158; i++) { + c[i] = rho * y[i] * imw(i); + } +} + +// convert x[species] (mole fracs) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTY(const amrex::Real x[], amrex::Real y[]) +{ + amrex::Real XW = 0; // See Eq 4, 9 in CK Manual + // Compute mean molecular wt first + XW += x[0] * 1.008000; // H + XW += x[1] * 31.998000; // O2 + XW += x[2] * 15.999000; // O + XW += x[3] * 17.007000; // OH + XW += x[4] * 2.016000; // H2 + XW += x[5] * 18.015000; // H2O + XW += x[6] * 44.009000; // CO2 + XW += x[7] * 33.006000; // HO2 + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 28.010000; // CO + XW += x[10] * 29.018000; // HCO + XW += x[11] * 12.011000; // C + XW += x[12] * 13.019000; // CH + XW += x[13] * 14.027000; // T-CH2 + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 30.026000; // CH2O + XW += x[16] * 41.029000; // HCCO + XW += x[17] * 25.030000; // C2H + XW += x[18] * 42.037000; // CH2CO + XW += x[19] * 26.038000; // C2H2 + XW += x[20] * 14.027000; // S-CH2 + XW += x[21] * 39.950000; // AR + XW += x[22] * 32.042000; // CH3OH + XW += x[23] * 31.034000; // CH2OH + XW += x[24] * 31.034000; // CH3O + XW += x[25] * 16.043000; // CH4 + XW += x[26] * 47.033000; // CH3O2 + XW += x[27] * 27.046000; // C2H3 + XW += x[28] * 28.054000; // C2H4 + XW += x[29] * 29.062000; // C2H5 + XW += x[30] * 42.037000; // HCCOH + XW += x[31] * 43.045000; // CH2CHO + XW += x[32] * 44.053000; // CH3CHO + XW += x[33] * 26.038000; // H2C2 + XW += x[34] * 45.061000; // C2H5O + XW += x[35] * 43.089000; // N-C3H7 + XW += x[36] * 30.070000; // C2H6 + XW += x[37] * 44.097000; // C3H8 + XW += x[38] * 42.081000; // C3H6 + XW += x[39] * 39.057000; // C3H3 + XW += x[40] * 40.065000; // P-C3H4 + XW += x[41] * 40.065000; // A-C3H4 + XW += x[42] * 41.073000; // S-C3H5 + XW += x[43] * 51.068000; // N-C4H3 + XW += x[44] * 56.064000; // C2H3CHO + XW += x[45] * 41.073000; // A-C3H5 + XW += x[46] * 40.021000; // C2O + XW += x[47] * 52.076000; // C4H4 + XW += x[48] * 38.049000; // C3H2 + XW += x[49] * 54.048000; // C3H2O + XW += x[50] * 50.060000; // C4H2 + XW += x[51] * 51.068000; // I-C4H3 + XW += x[52] * 41.073000; // T-C3H5 + XW += x[53] * 57.072000; // C3H5O + XW += x[54] * 49.052000; // C4H + XW += x[55] * 98.104000; // C8H2 + XW += x[56] * 74.082000; // C6H2 + XW += x[57] * 54.092000; // C4H6 + XW += x[58] * 53.084000; // N-C4H5 + XW += x[59] * 53.084000; // I-C4H5 + XW += x[60] * 78.114000; // A1 + XW += x[61] * 100.205000; // N-C7H16 + XW += x[62] * 71.143000; // C5H11 + XW += x[63] * 57.116000; // P-C4H9 + XW += x[64] * 99.197000; // C7H15 + XW += x[65] * 56.108000; // P-C4H8 + XW += x[66] * 70.135000; // C5H10 + XW += x[67] * 98.189000; // C7H14 + XW += x[68] * 115.196000; // C7H15O + XW += x[69] * 72.107000; // C3H7CHO + XW += x[70] * 55.100000; // C4H7 + XW += x[71] * 97.181000; // C7H13 + XW += x[72] * 69.127000; // C5H9 + XW += x[73] * 71.099000; // C4H7O + XW += x[74] * 59.088000; // N-C3H7O + XW += x[75] * 114.232000; // I-C8H18 + XW += x[76] * 99.197000; // Y-C7H15 + XW += x[77] * 56.108000; // I-C4H8 + XW += x[78] * 43.089000; // I-C3H7 + XW += x[79] * 57.116000; // T-C4H9 + XW += x[80] * 113.224000; // C-C8H17 + XW += x[81] * 98.189000; // Y-C7H14 + XW += x[82] * 129.223000; // D-C8H17O + XW += x[83] * 58.080000; // CH3COCH3 + XW += x[84] * 55.100000; // I-C4H7 + XW += x[85] * 97.181000; // X-C7H13 + XW += x[86] * 70.091000; // I-C3H5CHO + XW += x[87] * 73.115000; // T-C4H9O + XW += x[88] * 71.099000; // I-C4H7O + XW += x[89] * 78.114000; // C5H4CH2 + XW += x[90] * 77.106000; // A1- + XW += x[91] * 103.144000; // A1C2H2 + XW += x[92] * 104.152000; // A1C2H3 + XW += x[93] * 102.136000; // A1C2H + XW += x[94] * 101.128000; // A1C2H* + XW += x[95] * 103.144000; // A1C2H3* + XW += x[96] * 127.166000; // A2- + XW += x[97] * 128.174000; // A2 + XW += x[98] * 127.166000; // A2* + XW += x[99] * 153.204000; // A2C2H2A + XW += x[100] * 153.204000; // A2C2H2B + XW += x[101] * 152.196000; // A2C2HA + XW += x[102] * 152.196000; // A2C2HB + XW += x[103] * 151.188000; // A2C2HA* + XW += x[104] * 151.188000; // A2C2HB* + XW += x[105] * 152.196000; // A2R5 + XW += x[106] * 151.188000; // A2R5- + XW += x[107] * 177.226000; // A2R5C2H2 + XW += x[108] * 176.218000; // A2R5C2H + XW += x[109] * 175.210000; // A2R5C2H* + XW += x[110] * 154.212000; // P2 + XW += x[111] * 153.204000; // P2- + XW += x[112] * 177.226000; // A3- + XW += x[113] * 178.234000; // A3 + XW += x[114] * 177.226000; // A3* + XW += x[115] * 201.248000; // A3R5- + XW += x[116] * 202.256000; // A3R5 + XW += x[117] * 202.256000; // A4 + XW += x[118] * 201.248000; // A4- + XW += x[119] * 226.278000; // A4R5 + XW += x[120] * 202.256000; // FLTN + XW += x[121] * 66.103000; // C5H6 + XW += x[122] * 65.095000; // C5H5 + XW += x[123] * 81.094000; // T-C5H5O + XW += x[124] * 80.086000; // C5H4O + XW += x[125] * 81.094000; // S-C5H5O + XW += x[126] * 116.163000; // C9H8 + XW += x[127] * 115.155000; // C9H7 + XW += x[128] * 91.133000; // A1CH2 + XW += x[129] * 130.146000; // C9H6O + XW += x[130] * 76.098000; // O-C6H4 + XW += x[131] * 92.141000; // A1CH3 + XW += x[132] * 94.113000; // A1OH + XW += x[133] * 108.140000; // HOA1CH3 + XW += x[134] * 107.132000; // OA1CH3 + XW += x[135] * 107.132000; // A1CH2O + XW += x[136] * 108.140000; // A1CH2OH + XW += x[137] * 106.124000; // A1CHO + XW += x[138] * 93.105000; // A1O + XW += x[139] * 91.133000; // A1CH3* + XW += x[140] * 105.160000; // A1C2H4 + XW += x[141] * 106.168000; // A1C2H5 + XW += x[142] * 137.158000; // C8H9O2 + XW += x[143] * 137.158000; // C8H8OOH + XW += x[144] * 152.149000; // OC8H7OOH + XW += x[145] * 106.168000; // A1CH3CH3 + XW += x[146] * 105.160000; // A1CH3CH2 + XW += x[147] * 120.151000; // A1CH3CHO + XW += x[148] * 142.201000; // A2CH3 + XW += x[149] * 119.143000; // A1CHOCH2 + XW += x[150] * 134.134000; // A1CHOCHO + XW += x[151] * 144.173000; // A2OH + XW += x[152] * 141.193000; // A2CH2 + XW += x[153] * 157.192000; // A2CH2O + XW += x[154] * 156.184000; // A2CHO + XW += x[155] * 143.165000; // A2O + XW += x[156] * 108.096000; // OC6H4O + XW += x[157] * 28.014000; // N2 + // Now compute conversion + amrex::Real XWinv = 1.0 / XW; + y[0] = x[0] * 1.008000 * XWinv; + y[1] = x[1] * 31.998000 * XWinv; + y[2] = x[2] * 15.999000 * XWinv; + y[3] = x[3] * 17.007000 * XWinv; + y[4] = x[4] * 2.016000 * XWinv; + y[5] = x[5] * 18.015000 * XWinv; + y[6] = x[6] * 44.009000 * XWinv; + y[7] = x[7] * 33.006000 * XWinv; + y[8] = x[8] * 34.014000 * XWinv; + y[9] = x[9] * 28.010000 * XWinv; + y[10] = x[10] * 29.018000 * XWinv; + y[11] = x[11] * 12.011000 * XWinv; + y[12] = x[12] * 13.019000 * XWinv; + y[13] = x[13] * 14.027000 * XWinv; + y[14] = x[14] * 15.035000 * XWinv; + y[15] = x[15] * 30.026000 * XWinv; + y[16] = x[16] * 41.029000 * XWinv; + y[17] = x[17] * 25.030000 * XWinv; + y[18] = x[18] * 42.037000 * XWinv; + y[19] = x[19] * 26.038000 * XWinv; + y[20] = x[20] * 14.027000 * XWinv; + y[21] = x[21] * 39.950000 * XWinv; + y[22] = x[22] * 32.042000 * XWinv; + y[23] = x[23] * 31.034000 * XWinv; + y[24] = x[24] * 31.034000 * XWinv; + y[25] = x[25] * 16.043000 * XWinv; + y[26] = x[26] * 47.033000 * XWinv; + y[27] = x[27] * 27.046000 * XWinv; + y[28] = x[28] * 28.054000 * XWinv; + y[29] = x[29] * 29.062000 * XWinv; + y[30] = x[30] * 42.037000 * XWinv; + y[31] = x[31] * 43.045000 * XWinv; + y[32] = x[32] * 44.053000 * XWinv; + y[33] = x[33] * 26.038000 * XWinv; + y[34] = x[34] * 45.061000 * XWinv; + y[35] = x[35] * 43.089000 * XWinv; + y[36] = x[36] * 30.070000 * XWinv; + y[37] = x[37] * 44.097000 * XWinv; + y[38] = x[38] * 42.081000 * XWinv; + y[39] = x[39] * 39.057000 * XWinv; + y[40] = x[40] * 40.065000 * XWinv; + y[41] = x[41] * 40.065000 * XWinv; + y[42] = x[42] * 41.073000 * XWinv; + y[43] = x[43] * 51.068000 * XWinv; + y[44] = x[44] * 56.064000 * XWinv; + y[45] = x[45] * 41.073000 * XWinv; + y[46] = x[46] * 40.021000 * XWinv; + y[47] = x[47] * 52.076000 * XWinv; + y[48] = x[48] * 38.049000 * XWinv; + y[49] = x[49] * 54.048000 * XWinv; + y[50] = x[50] * 50.060000 * XWinv; + y[51] = x[51] * 51.068000 * XWinv; + y[52] = x[52] * 41.073000 * XWinv; + y[53] = x[53] * 57.072000 * XWinv; + y[54] = x[54] * 49.052000 * XWinv; + y[55] = x[55] * 98.104000 * XWinv; + y[56] = x[56] * 74.082000 * XWinv; + y[57] = x[57] * 54.092000 * XWinv; + y[58] = x[58] * 53.084000 * XWinv; + y[59] = x[59] * 53.084000 * XWinv; + y[60] = x[60] * 78.114000 * XWinv; + y[61] = x[61] * 100.205000 * XWinv; + y[62] = x[62] * 71.143000 * XWinv; + y[63] = x[63] * 57.116000 * XWinv; + y[64] = x[64] * 99.197000 * XWinv; + y[65] = x[65] * 56.108000 * XWinv; + y[66] = x[66] * 70.135000 * XWinv; + y[67] = x[67] * 98.189000 * XWinv; + y[68] = x[68] * 115.196000 * XWinv; + y[69] = x[69] * 72.107000 * XWinv; + y[70] = x[70] * 55.100000 * XWinv; + y[71] = x[71] * 97.181000 * XWinv; + y[72] = x[72] * 69.127000 * XWinv; + y[73] = x[73] * 71.099000 * XWinv; + y[74] = x[74] * 59.088000 * XWinv; + y[75] = x[75] * 114.232000 * XWinv; + y[76] = x[76] * 99.197000 * XWinv; + y[77] = x[77] * 56.108000 * XWinv; + y[78] = x[78] * 43.089000 * XWinv; + y[79] = x[79] * 57.116000 * XWinv; + y[80] = x[80] * 113.224000 * XWinv; + y[81] = x[81] * 98.189000 * XWinv; + y[82] = x[82] * 129.223000 * XWinv; + y[83] = x[83] * 58.080000 * XWinv; + y[84] = x[84] * 55.100000 * XWinv; + y[85] = x[85] * 97.181000 * XWinv; + y[86] = x[86] * 70.091000 * XWinv; + y[87] = x[87] * 73.115000 * XWinv; + y[88] = x[88] * 71.099000 * XWinv; + y[89] = x[89] * 78.114000 * XWinv; + y[90] = x[90] * 77.106000 * XWinv; + y[91] = x[91] * 103.144000 * XWinv; + y[92] = x[92] * 104.152000 * XWinv; + y[93] = x[93] * 102.136000 * XWinv; + y[94] = x[94] * 101.128000 * XWinv; + y[95] = x[95] * 103.144000 * XWinv; + y[96] = x[96] * 127.166000 * XWinv; + y[97] = x[97] * 128.174000 * XWinv; + y[98] = x[98] * 127.166000 * XWinv; + y[99] = x[99] * 153.204000 * XWinv; + y[100] = x[100] * 153.204000 * XWinv; + y[101] = x[101] * 152.196000 * XWinv; + y[102] = x[102] * 152.196000 * XWinv; + y[103] = x[103] * 151.188000 * XWinv; + y[104] = x[104] * 151.188000 * XWinv; + y[105] = x[105] * 152.196000 * XWinv; + y[106] = x[106] * 151.188000 * XWinv; + y[107] = x[107] * 177.226000 * XWinv; + y[108] = x[108] * 176.218000 * XWinv; + y[109] = x[109] * 175.210000 * XWinv; + y[110] = x[110] * 154.212000 * XWinv; + y[111] = x[111] * 153.204000 * XWinv; + y[112] = x[112] * 177.226000 * XWinv; + y[113] = x[113] * 178.234000 * XWinv; + y[114] = x[114] * 177.226000 * XWinv; + y[115] = x[115] * 201.248000 * XWinv; + y[116] = x[116] * 202.256000 * XWinv; + y[117] = x[117] * 202.256000 * XWinv; + y[118] = x[118] * 201.248000 * XWinv; + y[119] = x[119] * 226.278000 * XWinv; + y[120] = x[120] * 202.256000 * XWinv; + y[121] = x[121] * 66.103000 * XWinv; + y[122] = x[122] * 65.095000 * XWinv; + y[123] = x[123] * 81.094000 * XWinv; + y[124] = x[124] * 80.086000 * XWinv; + y[125] = x[125] * 81.094000 * XWinv; + y[126] = x[126] * 116.163000 * XWinv; + y[127] = x[127] * 115.155000 * XWinv; + y[128] = x[128] * 91.133000 * XWinv; + y[129] = x[129] * 130.146000 * XWinv; + y[130] = x[130] * 76.098000 * XWinv; + y[131] = x[131] * 92.141000 * XWinv; + y[132] = x[132] * 94.113000 * XWinv; + y[133] = x[133] * 108.140000 * XWinv; + y[134] = x[134] * 107.132000 * XWinv; + y[135] = x[135] * 107.132000 * XWinv; + y[136] = x[136] * 108.140000 * XWinv; + y[137] = x[137] * 106.124000 * XWinv; + y[138] = x[138] * 93.105000 * XWinv; + y[139] = x[139] * 91.133000 * XWinv; + y[140] = x[140] * 105.160000 * XWinv; + y[141] = x[141] * 106.168000 * XWinv; + y[142] = x[142] * 137.158000 * XWinv; + y[143] = x[143] * 137.158000 * XWinv; + y[144] = x[144] * 152.149000 * XWinv; + y[145] = x[145] * 106.168000 * XWinv; + y[146] = x[146] * 105.160000 * XWinv; + y[147] = x[147] * 120.151000 * XWinv; + y[148] = x[148] * 142.201000 * XWinv; + y[149] = x[149] * 119.143000 * XWinv; + y[150] = x[150] * 134.134000 * XWinv; + y[151] = x[151] * 144.173000 * XWinv; + y[152] = x[152] * 141.193000 * XWinv; + y[153] = x[153] * 157.192000 * XWinv; + y[154] = x[154] * 156.184000 * XWinv; + y[155] = x[155] * 143.165000 * XWinv; + y[156] = x[156] * 108.096000 * XWinv; + y[157] = x[157] * 28.014000 * XWinv; +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT + + // Compute conversion, see Eq 10 + for (int id = 0; id < 158; ++id) { + c[id] = x[id] * PORT; + } +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCR( + const amrex::Real rho, + const amrex::Real /*T*/, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 1.008000; // H + XW += x[1] * 31.998000; // O2 + XW += x[2] * 15.999000; // O + XW += x[3] * 17.007000; // OH + XW += x[4] * 2.016000; // H2 + XW += x[5] * 18.015000; // H2O + XW += x[6] * 44.009000; // CO2 + XW += x[7] * 33.006000; // HO2 + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 28.010000; // CO + XW += x[10] * 29.018000; // HCO + XW += x[11] * 12.011000; // C + XW += x[12] * 13.019000; // CH + XW += x[13] * 14.027000; // T-CH2 + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 30.026000; // CH2O + XW += x[16] * 41.029000; // HCCO + XW += x[17] * 25.030000; // C2H + XW += x[18] * 42.037000; // CH2CO + XW += x[19] * 26.038000; // C2H2 + XW += x[20] * 14.027000; // S-CH2 + XW += x[21] * 39.950000; // AR + XW += x[22] * 32.042000; // CH3OH + XW += x[23] * 31.034000; // CH2OH + XW += x[24] * 31.034000; // CH3O + XW += x[25] * 16.043000; // CH4 + XW += x[26] * 47.033000; // CH3O2 + XW += x[27] * 27.046000; // C2H3 + XW += x[28] * 28.054000; // C2H4 + XW += x[29] * 29.062000; // C2H5 + XW += x[30] * 42.037000; // HCCOH + XW += x[31] * 43.045000; // CH2CHO + XW += x[32] * 44.053000; // CH3CHO + XW += x[33] * 26.038000; // H2C2 + XW += x[34] * 45.061000; // C2H5O + XW += x[35] * 43.089000; // N-C3H7 + XW += x[36] * 30.070000; // C2H6 + XW += x[37] * 44.097000; // C3H8 + XW += x[38] * 42.081000; // C3H6 + XW += x[39] * 39.057000; // C3H3 + XW += x[40] * 40.065000; // P-C3H4 + XW += x[41] * 40.065000; // A-C3H4 + XW += x[42] * 41.073000; // S-C3H5 + XW += x[43] * 51.068000; // N-C4H3 + XW += x[44] * 56.064000; // C2H3CHO + XW += x[45] * 41.073000; // A-C3H5 + XW += x[46] * 40.021000; // C2O + XW += x[47] * 52.076000; // C4H4 + XW += x[48] * 38.049000; // C3H2 + XW += x[49] * 54.048000; // C3H2O + XW += x[50] * 50.060000; // C4H2 + XW += x[51] * 51.068000; // I-C4H3 + XW += x[52] * 41.073000; // T-C3H5 + XW += x[53] * 57.072000; // C3H5O + XW += x[54] * 49.052000; // C4H + XW += x[55] * 98.104000; // C8H2 + XW += x[56] * 74.082000; // C6H2 + XW += x[57] * 54.092000; // C4H6 + XW += x[58] * 53.084000; // N-C4H5 + XW += x[59] * 53.084000; // I-C4H5 + XW += x[60] * 78.114000; // A1 + XW += x[61] * 100.205000; // N-C7H16 + XW += x[62] * 71.143000; // C5H11 + XW += x[63] * 57.116000; // P-C4H9 + XW += x[64] * 99.197000; // C7H15 + XW += x[65] * 56.108000; // P-C4H8 + XW += x[66] * 70.135000; // C5H10 + XW += x[67] * 98.189000; // C7H14 + XW += x[68] * 115.196000; // C7H15O + XW += x[69] * 72.107000; // C3H7CHO + XW += x[70] * 55.100000; // C4H7 + XW += x[71] * 97.181000; // C7H13 + XW += x[72] * 69.127000; // C5H9 + XW += x[73] * 71.099000; // C4H7O + XW += x[74] * 59.088000; // N-C3H7O + XW += x[75] * 114.232000; // I-C8H18 + XW += x[76] * 99.197000; // Y-C7H15 + XW += x[77] * 56.108000; // I-C4H8 + XW += x[78] * 43.089000; // I-C3H7 + XW += x[79] * 57.116000; // T-C4H9 + XW += x[80] * 113.224000; // C-C8H17 + XW += x[81] * 98.189000; // Y-C7H14 + XW += x[82] * 129.223000; // D-C8H17O + XW += x[83] * 58.080000; // CH3COCH3 + XW += x[84] * 55.100000; // I-C4H7 + XW += x[85] * 97.181000; // X-C7H13 + XW += x[86] * 70.091000; // I-C3H5CHO + XW += x[87] * 73.115000; // T-C4H9O + XW += x[88] * 71.099000; // I-C4H7O + XW += x[89] * 78.114000; // C5H4CH2 + XW += x[90] * 77.106000; // A1- + XW += x[91] * 103.144000; // A1C2H2 + XW += x[92] * 104.152000; // A1C2H3 + XW += x[93] * 102.136000; // A1C2H + XW += x[94] * 101.128000; // A1C2H* + XW += x[95] * 103.144000; // A1C2H3* + XW += x[96] * 127.166000; // A2- + XW += x[97] * 128.174000; // A2 + XW += x[98] * 127.166000; // A2* + XW += x[99] * 153.204000; // A2C2H2A + XW += x[100] * 153.204000; // A2C2H2B + XW += x[101] * 152.196000; // A2C2HA + XW += x[102] * 152.196000; // A2C2HB + XW += x[103] * 151.188000; // A2C2HA* + XW += x[104] * 151.188000; // A2C2HB* + XW += x[105] * 152.196000; // A2R5 + XW += x[106] * 151.188000; // A2R5- + XW += x[107] * 177.226000; // A2R5C2H2 + XW += x[108] * 176.218000; // A2R5C2H + XW += x[109] * 175.210000; // A2R5C2H* + XW += x[110] * 154.212000; // P2 + XW += x[111] * 153.204000; // P2- + XW += x[112] * 177.226000; // A3- + XW += x[113] * 178.234000; // A3 + XW += x[114] * 177.226000; // A3* + XW += x[115] * 201.248000; // A3R5- + XW += x[116] * 202.256000; // A3R5 + XW += x[117] * 202.256000; // A4 + XW += x[118] * 201.248000; // A4- + XW += x[119] * 226.278000; // A4R5 + XW += x[120] * 202.256000; // FLTN + XW += x[121] * 66.103000; // C5H6 + XW += x[122] * 65.095000; // C5H5 + XW += x[123] * 81.094000; // T-C5H5O + XW += x[124] * 80.086000; // C5H4O + XW += x[125] * 81.094000; // S-C5H5O + XW += x[126] * 116.163000; // C9H8 + XW += x[127] * 115.155000; // C9H7 + XW += x[128] * 91.133000; // A1CH2 + XW += x[129] * 130.146000; // C9H6O + XW += x[130] * 76.098000; // O-C6H4 + XW += x[131] * 92.141000; // A1CH3 + XW += x[132] * 94.113000; // A1OH + XW += x[133] * 108.140000; // HOA1CH3 + XW += x[134] * 107.132000; // OA1CH3 + XW += x[135] * 107.132000; // A1CH2O + XW += x[136] * 108.140000; // A1CH2OH + XW += x[137] * 106.124000; // A1CHO + XW += x[138] * 93.105000; // A1O + XW += x[139] * 91.133000; // A1CH3* + XW += x[140] * 105.160000; // A1C2H4 + XW += x[141] * 106.168000; // A1C2H5 + XW += x[142] * 137.158000; // C8H9O2 + XW += x[143] * 137.158000; // C8H8OOH + XW += x[144] * 152.149000; // OC8H7OOH + XW += x[145] * 106.168000; // A1CH3CH3 + XW += x[146] * 105.160000; // A1CH3CH2 + XW += x[147] * 120.151000; // A1CH3CHO + XW += x[148] * 142.201000; // A2CH3 + XW += x[149] * 119.143000; // A1CHOCH2 + XW += x[150] * 134.134000; // A1CHOCHO + XW += x[151] * 144.173000; // A2OH + XW += x[152] * 141.193000; // A2CH2 + XW += x[153] * 157.192000; // A2CH2O + XW += x[154] * 156.184000; // A2CHO + XW += x[155] * 143.165000; // A2O + XW += x[156] * 108.096000; // OC6H4O + XW += x[157] * 28.014000; // N2 + ROW = rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 158; ++id) { + c[id] = x[id] * ROW; + } +} + +// convert c[species] (molar conc) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTX(const amrex::Real c[], amrex::Real x[]) +{ + amrex::Real sumC = 0; + + // compute sum of c + for (int id = 0; id < 158; ++id) { + sumC += c[id]; + } + + // See Eq 13 + amrex::Real sumCinv = 1.0 / sumC; + for (int id = 0; id < 158; ++id) { + x[id] = c[id] * sumCinv; + } +} + +// convert c[species] (molar conc) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTY(const amrex::Real c[], amrex::Real y[]) +{ + amrex::Real CW = 0; // See Eq 12 in CK Manual + // compute denominator in eq 12 first + CW += c[0] * 1.008000; // H + CW += c[1] * 31.998000; // O2 + CW += c[2] * 15.999000; // O + CW += c[3] * 17.007000; // OH + CW += c[4] * 2.016000; // H2 + CW += c[5] * 18.015000; // H2O + CW += c[6] * 44.009000; // CO2 + CW += c[7] * 33.006000; // HO2 + CW += c[8] * 34.014000; // H2O2 + CW += c[9] * 28.010000; // CO + CW += c[10] * 29.018000; // HCO + CW += c[11] * 12.011000; // C + CW += c[12] * 13.019000; // CH + CW += c[13] * 14.027000; // T-CH2 + CW += c[14] * 15.035000; // CH3 + CW += c[15] * 30.026000; // CH2O + CW += c[16] * 41.029000; // HCCO + CW += c[17] * 25.030000; // C2H + CW += c[18] * 42.037000; // CH2CO + CW += c[19] * 26.038000; // C2H2 + CW += c[20] * 14.027000; // S-CH2 + CW += c[21] * 39.950000; // AR + CW += c[22] * 32.042000; // CH3OH + CW += c[23] * 31.034000; // CH2OH + CW += c[24] * 31.034000; // CH3O + CW += c[25] * 16.043000; // CH4 + CW += c[26] * 47.033000; // CH3O2 + CW += c[27] * 27.046000; // C2H3 + CW += c[28] * 28.054000; // C2H4 + CW += c[29] * 29.062000; // C2H5 + CW += c[30] * 42.037000; // HCCOH + CW += c[31] * 43.045000; // CH2CHO + CW += c[32] * 44.053000; // CH3CHO + CW += c[33] * 26.038000; // H2C2 + CW += c[34] * 45.061000; // C2H5O + CW += c[35] * 43.089000; // N-C3H7 + CW += c[36] * 30.070000; // C2H6 + CW += c[37] * 44.097000; // C3H8 + CW += c[38] * 42.081000; // C3H6 + CW += c[39] * 39.057000; // C3H3 + CW += c[40] * 40.065000; // P-C3H4 + CW += c[41] * 40.065000; // A-C3H4 + CW += c[42] * 41.073000; // S-C3H5 + CW += c[43] * 51.068000; // N-C4H3 + CW += c[44] * 56.064000; // C2H3CHO + CW += c[45] * 41.073000; // A-C3H5 + CW += c[46] * 40.021000; // C2O + CW += c[47] * 52.076000; // C4H4 + CW += c[48] * 38.049000; // C3H2 + CW += c[49] * 54.048000; // C3H2O + CW += c[50] * 50.060000; // C4H2 + CW += c[51] * 51.068000; // I-C4H3 + CW += c[52] * 41.073000; // T-C3H5 + CW += c[53] * 57.072000; // C3H5O + CW += c[54] * 49.052000; // C4H + CW += c[55] * 98.104000; // C8H2 + CW += c[56] * 74.082000; // C6H2 + CW += c[57] * 54.092000; // C4H6 + CW += c[58] * 53.084000; // N-C4H5 + CW += c[59] * 53.084000; // I-C4H5 + CW += c[60] * 78.114000; // A1 + CW += c[61] * 100.205000; // N-C7H16 + CW += c[62] * 71.143000; // C5H11 + CW += c[63] * 57.116000; // P-C4H9 + CW += c[64] * 99.197000; // C7H15 + CW += c[65] * 56.108000; // P-C4H8 + CW += c[66] * 70.135000; // C5H10 + CW += c[67] * 98.189000; // C7H14 + CW += c[68] * 115.196000; // C7H15O + CW += c[69] * 72.107000; // C3H7CHO + CW += c[70] * 55.100000; // C4H7 + CW += c[71] * 97.181000; // C7H13 + CW += c[72] * 69.127000; // C5H9 + CW += c[73] * 71.099000; // C4H7O + CW += c[74] * 59.088000; // N-C3H7O + CW += c[75] * 114.232000; // I-C8H18 + CW += c[76] * 99.197000; // Y-C7H15 + CW += c[77] * 56.108000; // I-C4H8 + CW += c[78] * 43.089000; // I-C3H7 + CW += c[79] * 57.116000; // T-C4H9 + CW += c[80] * 113.224000; // C-C8H17 + CW += c[81] * 98.189000; // Y-C7H14 + CW += c[82] * 129.223000; // D-C8H17O + CW += c[83] * 58.080000; // CH3COCH3 + CW += c[84] * 55.100000; // I-C4H7 + CW += c[85] * 97.181000; // X-C7H13 + CW += c[86] * 70.091000; // I-C3H5CHO + CW += c[87] * 73.115000; // T-C4H9O + CW += c[88] * 71.099000; // I-C4H7O + CW += c[89] * 78.114000; // C5H4CH2 + CW += c[90] * 77.106000; // A1- + CW += c[91] * 103.144000; // A1C2H2 + CW += c[92] * 104.152000; // A1C2H3 + CW += c[93] * 102.136000; // A1C2H + CW += c[94] * 101.128000; // A1C2H* + CW += c[95] * 103.144000; // A1C2H3* + CW += c[96] * 127.166000; // A2- + CW += c[97] * 128.174000; // A2 + CW += c[98] * 127.166000; // A2* + CW += c[99] * 153.204000; // A2C2H2A + CW += c[100] * 153.204000; // A2C2H2B + CW += c[101] * 152.196000; // A2C2HA + CW += c[102] * 152.196000; // A2C2HB + CW += c[103] * 151.188000; // A2C2HA* + CW += c[104] * 151.188000; // A2C2HB* + CW += c[105] * 152.196000; // A2R5 + CW += c[106] * 151.188000; // A2R5- + CW += c[107] * 177.226000; // A2R5C2H2 + CW += c[108] * 176.218000; // A2R5C2H + CW += c[109] * 175.210000; // A2R5C2H* + CW += c[110] * 154.212000; // P2 + CW += c[111] * 153.204000; // P2- + CW += c[112] * 177.226000; // A3- + CW += c[113] * 178.234000; // A3 + CW += c[114] * 177.226000; // A3* + CW += c[115] * 201.248000; // A3R5- + CW += c[116] * 202.256000; // A3R5 + CW += c[117] * 202.256000; // A4 + CW += c[118] * 201.248000; // A4- + CW += c[119] * 226.278000; // A4R5 + CW += c[120] * 202.256000; // FLTN + CW += c[121] * 66.103000; // C5H6 + CW += c[122] * 65.095000; // C5H5 + CW += c[123] * 81.094000; // T-C5H5O + CW += c[124] * 80.086000; // C5H4O + CW += c[125] * 81.094000; // S-C5H5O + CW += c[126] * 116.163000; // C9H8 + CW += c[127] * 115.155000; // C9H7 + CW += c[128] * 91.133000; // A1CH2 + CW += c[129] * 130.146000; // C9H6O + CW += c[130] * 76.098000; // O-C6H4 + CW += c[131] * 92.141000; // A1CH3 + CW += c[132] * 94.113000; // A1OH + CW += c[133] * 108.140000; // HOA1CH3 + CW += c[134] * 107.132000; // OA1CH3 + CW += c[135] * 107.132000; // A1CH2O + CW += c[136] * 108.140000; // A1CH2OH + CW += c[137] * 106.124000; // A1CHO + CW += c[138] * 93.105000; // A1O + CW += c[139] * 91.133000; // A1CH3* + CW += c[140] * 105.160000; // A1C2H4 + CW += c[141] * 106.168000; // A1C2H5 + CW += c[142] * 137.158000; // C8H9O2 + CW += c[143] * 137.158000; // C8H8OOH + CW += c[144] * 152.149000; // OC8H7OOH + CW += c[145] * 106.168000; // A1CH3CH3 + CW += c[146] * 105.160000; // A1CH3CH2 + CW += c[147] * 120.151000; // A1CH3CHO + CW += c[148] * 142.201000; // A2CH3 + CW += c[149] * 119.143000; // A1CHOCH2 + CW += c[150] * 134.134000; // A1CHOCHO + CW += c[151] * 144.173000; // A2OH + CW += c[152] * 141.193000; // A2CH2 + CW += c[153] * 157.192000; // A2CH2O + CW += c[154] * 156.184000; // A2CHO + CW += c[155] * 143.165000; // A2O + CW += c[156] * 108.096000; // OC6H4O + CW += c[157] * 28.014000; // N2 + // Now compute conversion + amrex::Real CWinv = 1.0 / CW; + y[0] = c[0] * 1.008000 * CWinv; + y[1] = c[1] * 31.998000 * CWinv; + y[2] = c[2] * 15.999000 * CWinv; + y[3] = c[3] * 17.007000 * CWinv; + y[4] = c[4] * 2.016000 * CWinv; + y[5] = c[5] * 18.015000 * CWinv; + y[6] = c[6] * 44.009000 * CWinv; + y[7] = c[7] * 33.006000 * CWinv; + y[8] = c[8] * 34.014000 * CWinv; + y[9] = c[9] * 28.010000 * CWinv; + y[10] = c[10] * 29.018000 * CWinv; + y[11] = c[11] * 12.011000 * CWinv; + y[12] = c[12] * 13.019000 * CWinv; + y[13] = c[13] * 14.027000 * CWinv; + y[14] = c[14] * 15.035000 * CWinv; + y[15] = c[15] * 30.026000 * CWinv; + y[16] = c[16] * 41.029000 * CWinv; + y[17] = c[17] * 25.030000 * CWinv; + y[18] = c[18] * 42.037000 * CWinv; + y[19] = c[19] * 26.038000 * CWinv; + y[20] = c[20] * 14.027000 * CWinv; + y[21] = c[21] * 39.950000 * CWinv; + y[22] = c[22] * 32.042000 * CWinv; + y[23] = c[23] * 31.034000 * CWinv; + y[24] = c[24] * 31.034000 * CWinv; + y[25] = c[25] * 16.043000 * CWinv; + y[26] = c[26] * 47.033000 * CWinv; + y[27] = c[27] * 27.046000 * CWinv; + y[28] = c[28] * 28.054000 * CWinv; + y[29] = c[29] * 29.062000 * CWinv; + y[30] = c[30] * 42.037000 * CWinv; + y[31] = c[31] * 43.045000 * CWinv; + y[32] = c[32] * 44.053000 * CWinv; + y[33] = c[33] * 26.038000 * CWinv; + y[34] = c[34] * 45.061000 * CWinv; + y[35] = c[35] * 43.089000 * CWinv; + y[36] = c[36] * 30.070000 * CWinv; + y[37] = c[37] * 44.097000 * CWinv; + y[38] = c[38] * 42.081000 * CWinv; + y[39] = c[39] * 39.057000 * CWinv; + y[40] = c[40] * 40.065000 * CWinv; + y[41] = c[41] * 40.065000 * CWinv; + y[42] = c[42] * 41.073000 * CWinv; + y[43] = c[43] * 51.068000 * CWinv; + y[44] = c[44] * 56.064000 * CWinv; + y[45] = c[45] * 41.073000 * CWinv; + y[46] = c[46] * 40.021000 * CWinv; + y[47] = c[47] * 52.076000 * CWinv; + y[48] = c[48] * 38.049000 * CWinv; + y[49] = c[49] * 54.048000 * CWinv; + y[50] = c[50] * 50.060000 * CWinv; + y[51] = c[51] * 51.068000 * CWinv; + y[52] = c[52] * 41.073000 * CWinv; + y[53] = c[53] * 57.072000 * CWinv; + y[54] = c[54] * 49.052000 * CWinv; + y[55] = c[55] * 98.104000 * CWinv; + y[56] = c[56] * 74.082000 * CWinv; + y[57] = c[57] * 54.092000 * CWinv; + y[58] = c[58] * 53.084000 * CWinv; + y[59] = c[59] * 53.084000 * CWinv; + y[60] = c[60] * 78.114000 * CWinv; + y[61] = c[61] * 100.205000 * CWinv; + y[62] = c[62] * 71.143000 * CWinv; + y[63] = c[63] * 57.116000 * CWinv; + y[64] = c[64] * 99.197000 * CWinv; + y[65] = c[65] * 56.108000 * CWinv; + y[66] = c[66] * 70.135000 * CWinv; + y[67] = c[67] * 98.189000 * CWinv; + y[68] = c[68] * 115.196000 * CWinv; + y[69] = c[69] * 72.107000 * CWinv; + y[70] = c[70] * 55.100000 * CWinv; + y[71] = c[71] * 97.181000 * CWinv; + y[72] = c[72] * 69.127000 * CWinv; + y[73] = c[73] * 71.099000 * CWinv; + y[74] = c[74] * 59.088000 * CWinv; + y[75] = c[75] * 114.232000 * CWinv; + y[76] = c[76] * 99.197000 * CWinv; + y[77] = c[77] * 56.108000 * CWinv; + y[78] = c[78] * 43.089000 * CWinv; + y[79] = c[79] * 57.116000 * CWinv; + y[80] = c[80] * 113.224000 * CWinv; + y[81] = c[81] * 98.189000 * CWinv; + y[82] = c[82] * 129.223000 * CWinv; + y[83] = c[83] * 58.080000 * CWinv; + y[84] = c[84] * 55.100000 * CWinv; + y[85] = c[85] * 97.181000 * CWinv; + y[86] = c[86] * 70.091000 * CWinv; + y[87] = c[87] * 73.115000 * CWinv; + y[88] = c[88] * 71.099000 * CWinv; + y[89] = c[89] * 78.114000 * CWinv; + y[90] = c[90] * 77.106000 * CWinv; + y[91] = c[91] * 103.144000 * CWinv; + y[92] = c[92] * 104.152000 * CWinv; + y[93] = c[93] * 102.136000 * CWinv; + y[94] = c[94] * 101.128000 * CWinv; + y[95] = c[95] * 103.144000 * CWinv; + y[96] = c[96] * 127.166000 * CWinv; + y[97] = c[97] * 128.174000 * CWinv; + y[98] = c[98] * 127.166000 * CWinv; + y[99] = c[99] * 153.204000 * CWinv; + y[100] = c[100] * 153.204000 * CWinv; + y[101] = c[101] * 152.196000 * CWinv; + y[102] = c[102] * 152.196000 * CWinv; + y[103] = c[103] * 151.188000 * CWinv; + y[104] = c[104] * 151.188000 * CWinv; + y[105] = c[105] * 152.196000 * CWinv; + y[106] = c[106] * 151.188000 * CWinv; + y[107] = c[107] * 177.226000 * CWinv; + y[108] = c[108] * 176.218000 * CWinv; + y[109] = c[109] * 175.210000 * CWinv; + y[110] = c[110] * 154.212000 * CWinv; + y[111] = c[111] * 153.204000 * CWinv; + y[112] = c[112] * 177.226000 * CWinv; + y[113] = c[113] * 178.234000 * CWinv; + y[114] = c[114] * 177.226000 * CWinv; + y[115] = c[115] * 201.248000 * CWinv; + y[116] = c[116] * 202.256000 * CWinv; + y[117] = c[117] * 202.256000 * CWinv; + y[118] = c[118] * 201.248000 * CWinv; + y[119] = c[119] * 226.278000 * CWinv; + y[120] = c[120] * 202.256000 * CWinv; + y[121] = c[121] * 66.103000 * CWinv; + y[122] = c[122] * 65.095000 * CWinv; + y[123] = c[123] * 81.094000 * CWinv; + y[124] = c[124] * 80.086000 * CWinv; + y[125] = c[125] * 81.094000 * CWinv; + y[126] = c[126] * 116.163000 * CWinv; + y[127] = c[127] * 115.155000 * CWinv; + y[128] = c[128] * 91.133000 * CWinv; + y[129] = c[129] * 130.146000 * CWinv; + y[130] = c[130] * 76.098000 * CWinv; + y[131] = c[131] * 92.141000 * CWinv; + y[132] = c[132] * 94.113000 * CWinv; + y[133] = c[133] * 108.140000 * CWinv; + y[134] = c[134] * 107.132000 * CWinv; + y[135] = c[135] * 107.132000 * CWinv; + y[136] = c[136] * 108.140000 * CWinv; + y[137] = c[137] * 106.124000 * CWinv; + y[138] = c[138] * 93.105000 * CWinv; + y[139] = c[139] * 91.133000 * CWinv; + y[140] = c[140] * 105.160000 * CWinv; + y[141] = c[141] * 106.168000 * CWinv; + y[142] = c[142] * 137.158000 * CWinv; + y[143] = c[143] * 137.158000 * CWinv; + y[144] = c[144] * 152.149000 * CWinv; + y[145] = c[145] * 106.168000 * CWinv; + y[146] = c[146] * 105.160000 * CWinv; + y[147] = c[147] * 120.151000 * CWinv; + y[148] = c[148] * 142.201000 * CWinv; + y[149] = c[149] * 119.143000 * CWinv; + y[150] = c[150] * 134.134000 * CWinv; + y[151] = c[151] * 144.173000 * CWinv; + y[152] = c[152] * 141.193000 * CWinv; + y[153] = c[153] * 157.192000 * CWinv; + y[154] = c[154] * 156.184000 * CWinv; + y[155] = c[155] * 143.165000 * CWinv; + y[156] = c[156] * 108.096000 * CWinv; + y[157] = c[157] * 28.014000 * CWinv; +} + +// get specific heat at constant volume as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVML(const amrex::Real T, amrex::Real cvml[]) +{ + cv_R(cvml, T); + + // convert to chemkin units + for (int id = 0; id < 158; ++id) { + cvml[id] *= 8.31446261815324e+07; + } +} + +// get specific heat at constant pressure as a +// function of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPML(const amrex::Real T, amrex::Real cpml[]) +{ + cp_R(cpml, T); + + // convert to chemkin units + for (int id = 0; id < 158; ++id) { + cpml[id] *= 8.31446261815324e+07; + } +} + +// get internal energy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUML(const amrex::Real T, amrex::Real uml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); + + // convert to chemkin units + for (int id = 0; id < 158; ++id) { + uml[id] *= RT; + } +} + +// get enthalpy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHML(const amrex::Real T, amrex::Real hml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesEnthalpy(hml, T); + + // convert to chemkin units + for (int id = 0; id < 158; ++id) { + hml[id] *= RT; + } +} + +// Returns the standard-state entropies in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSML(const amrex::Real T, amrex::Real sml[]) +{ + speciesEntropy(sml, T); + + // convert to chemkin units + for (int id = 0; id < 158; ++id) { + sml[id] *= 8.31446261815324e+07; + } +} + +// Returns the specific heats at constant volume +// in mass units (Eq. 29) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVMS(const amrex::Real T, amrex::Real cvms[]) +{ + cv_R(cvms, T); + // multiply by R/molecularweight + cvms[0] *= 8.248474819596468e+07; // H + cvms[1] *= 2.598431970171023e+06; // O2 + cvms[2] *= 5.196863940342046e+06; // O + cvms[3] *= 4.888847308845322e+06; // OH + cvms[4] *= 4.124237409798234e+07; // H2 + cvms[5] *= 4.615299815794193e+06; // H2O + cvms[6] *= 1.889264154639560e+06; // CO2 + cvms[7] *= 2.519076112874398e+06; // HO2 + cvms[8] *= 2.444423654422661e+06; // H2O2 + cvms[9] *= 2.968390795484913e+06; // CO + cvms[10] *= 2.865277627042952e+06; // HCO + cvms[11] *= 6.922373339566431e+06; // C + cvms[12] *= 6.386406496776436e+06; // CH + cvms[13] *= 5.927470320206203e+06; // T-CH2 + cvms[14] *= 5.530071578419182e+06; // CH3 + cvms[15] *= 2.769087663409458e+06; // CH2O + cvms[16] *= 2.026484344769124e+06; // HCCO + cvms[17] *= 3.321798888594982e+06; // C2H + cvms[18] *= 1.977891528451897e+06; // CH2CO + cvms[19] *= 3.193203248388218e+06; // C2H2 + cvms[20] *= 5.927470320206203e+06; // S-CH2 + cvms[21] *= 2.081217176008320e+06; // AR + cvms[22] *= 2.594863809423020e+06; // CH3OH + cvms[23] *= 2.679146297013998e+06; // CH2OH + cvms[24] *= 2.679146297013998e+06; // CH3O + cvms[25] *= 5.182610869633635e+06; // CH4 + cvms[26] *= 1.767793382976472e+06; // CH3O2 + cvms[27] *= 3.074193085170909e+06; // C2H3 + cvms[28] *= 2.963735160103101e+06; // C2H4 + cvms[29] *= 2.860939583701480e+06; // C2H5 + cvms[30] *= 1.977891528451897e+06; // HCCOH + cvms[31] *= 1.931574542491170e+06; // CH2CHO + cvms[32] *= 1.887377163451579e+06; // CH3CHO + cvms[33] *= 3.193203248388218e+06; // H2C2 + cvms[34] *= 1.845157146568705e+06; // C2H5O + cvms[35] *= 1.929602130045543e+06; // N-C3H7 + cvms[36] *= 2.765035789209591e+06; // C2H6 + cvms[37] *= 1.885493937944359e+06; // C3H8 + cvms[38] *= 1.975823440068734e+06; // C3H6 + cvms[39] *= 2.128802165592145e+06; // C3H3 + cvms[40] *= 2.075243384039246e+06; // P-C3H4 + cvms[41] *= 2.075243384039246e+06; // A-C3H4 + cvms[42] *= 2.024313446340233e+06; // S-C3H5 + cvms[43] *= 1.628115966584405e+06; // N-C4H3 + cvms[44] *= 1.483030575441146e+06; // C2H3CHO + cvms[45] *= 2.024313446340233e+06; // A-C3H5 + cvms[46] *= 2.077524953937493e+06; // C2O + cvms[47] *= 1.596601624194109e+06; // C4H4 + cvms[48] *= 2.185198722214313e+06; // C3H2 + cvms[49] *= 1.538347879320833e+06; // C3H2O + cvms[50] *= 1.660899444297491e+06; // C4H2 + cvms[51] *= 1.628115966584405e+06; // I-C4H3 + cvms[52] *= 2.024313446340233e+06; // T-C3H5 + cvms[53] *= 1.456837436598199e+06; // C3H5O + cvms[54] *= 1.695030298082288e+06; // C4H + cvms[55] *= 8.475151490411441e+05; // C8H2 + cvms[56] *= 1.122332363887751e+06; // C6H2 + cvms[57] *= 1.537096542585454e+06; // C4H6 + cvms[58] *= 1.566284119160809e+06; // N-C4H5 + cvms[59] *= 1.566284119160809e+06; // I-C4H5 + cvms[60] *= 1.064401082796072e+06; // A1 + cvms[61] *= 8.297452839831585e+05; // N-C7H16 + cvms[62] *= 1.168697218019094e+06; // C5H11 + cvms[63] *= 1.455715144294635e+06; // P-C4H9 + cvms[64] *= 8.381768216935230e+05; // C7H15 + cvms[65] *= 1.481867580051551e+06; // P-C4H8 + cvms[66] *= 1.185494064041241e+06; // C5H10 + cvms[67] *= 8.467814743151718e+05; // C7H14 + cvms[68] *= 7.217666080552484e+05; // C7H15O + cvms[69] *= 1.153072880324135e+06; // C3H7CHO + cvms[70] *= 1.508976881697503e+06; // C4H7 + cvms[71] *= 8.555646286983299e+05; // C7H13 + cvms[72] *= 1.202780768462864e+06; // C5H9 + cvms[73] *= 1.169420472602040e+06; // C4H7O + cvms[74] *= 1.407132178810120e+06; // N-C3H7O + cvms[75] *= 7.278575721473177e+05; // I-C8H18 + cvms[76] *= 8.381768216935230e+05; // Y-C7H15 + cvms[77] *= 1.481867580051551e+06; // I-C4H8 + cvms[78] *= 1.929602130045543e+06; // I-C3H7 + cvms[79] *= 1.455715144294635e+06; // T-C4H9 + cvms[80] *= 7.343374742239490e+05; // C-C8H17 + cvms[81] *= 8.467814743151718e+05; // Y-C7H14 + cvms[82] *= 6.434197177091725e+05; // D-C8H17O + cvms[83] *= 1.431553481086990e+06; // CH3COCH3 + cvms[84] *= 1.508976881697503e+06; // I-C4H7 + cvms[85] *= 8.555646286983299e+05; // X-C7H13 + cvms[86] *= 1.186238264278330e+06; // I-C3H5CHO + cvms[87] *= 1.137176040231586e+06; // T-C4H9O + cvms[88] *= 1.169420472602040e+06; // I-C4H7O + cvms[89] *= 1.064401082796072e+06; // C5H4CH2 + cvms[90] *= 1.078315905137504e+06; // A1- + cvms[91] *= 8.061024022874079e+05; // A1C2H2 + cvms[92] *= 7.983008120970544e+05; // A1C2H3 + cvms[93] *= 8.140579832922026e+05; // A1C2H + cvms[94] *= 8.221721598521912e+05; // A1C2H* + cvms[95] *= 8.061024022874079e+05; // A1C2H3* + cvms[96] *= 6.538274867616533e+05; // A2- + cvms[97] *= 6.486855850760093e+05; // A2 + cvms[98] *= 6.538274867616533e+05; // A2* + cvms[99] *= 5.427053221948016e+05; // A2C2H2A + cvms[100] *= 5.427053221948016e+05; // A2C2H2B + cvms[101] *= 5.462996805535783e+05; // A2C2HA + cvms[102] *= 5.462996805535783e+05; // A2C2HB + cvms[103] *= 5.499419674943276e+05; // A2C2HA* + cvms[104] *= 5.499419674943276e+05; // A2C2HB* + cvms[105] *= 5.462996805535783e+05; // A2R5 + cvms[106] *= 5.499419674943276e+05; // A2R5- + cvms[107] *= 4.691446299162222e+05; // A2R5C2H2 + cvms[108] *= 4.718282251616316e+05; // A2R5C2H + cvms[109] *= 4.745426983707117e+05; // A2R5C2H* + cvms[110] *= 5.391579525687520e+05; // P2 + cvms[111] *= 5.427053221948016e+05; // P2- + cvms[112] *= 4.691446299162222e+05; // A3- + cvms[113] *= 4.664913887447535e+05; // A3 + cvms[114] *= 4.691446299162222e+05; // A3* + cvms[115] *= 4.131451054496561e+05; // A3R5- + cvms[116] *= 4.110860799260956e+05; // A3R5 + cvms[117] *= 4.110860799260956e+05; // A4 + cvms[118] *= 4.131451054496561e+05; // A4- + cvms[119] *= 3.674445866656608e+05; // A4R5 + cvms[120] *= 4.110860799260956e+05; // FLTN + cvms[121] *= 1.257804126613503e+06; // C5H6 + cvms[122] *= 1.277281299355287e+06; // C5H5 + cvms[123] *= 1.025287027172570e+06; // T-C5H5O + cvms[124] *= 1.038191771115206e+06; // C5H4O + cvms[125] *= 1.025287027172570e+06; // S-C5H5O + cvms[126] *= 7.157582550513711e+05; // C9H8 + cvms[127] *= 7.220235871784326e+05; // C9H7 + cvms[128] *= 9.123437852537764e+05; // A1CH2 + cvms[129] *= 6.388565624877630e+05; // C9H6O + cvms[130] *= 1.092599361107157e+06; // O-C6H4 + cvms[131] *= 9.023629674252765e+05; // A1CH3 + cvms[132] *= 8.834552737829247e+05; // A1OH + cvms[133] *= 7.688609781906086e+05; // HOA1CH3 + cvms[134] *= 7.760951553367099e+05; // OA1CH3 + cvms[135] *= 7.760951553367099e+05; // A1CH2O + cvms[136] *= 7.688609781906086e+05; // A1CH2OH + cvms[137] *= 7.834667575810599e+05; // A1CHO + cvms[138] *= 8.930199901351420e+05; // A1O + cvms[139] *= 9.123437852537764e+05; // A1CH3* + cvms[140] *= 7.906487845334006e+05; // A1C2H4 + cvms[141] *= 7.831420595804047e+05; // A1C2H5 + cvms[142] *= 6.061959651025271e+05; // C8H9O2 + cvms[143] *= 6.061959651025271e+05; // C8H8OOH + cvms[144] *= 5.464684367398563e+05; // OC8H7OOH + cvms[145] *= 7.831420595804047e+05; // A1CH3CH3 + cvms[146] *= 7.906487845334006e+05; // A1CH3CH2 + cvms[147] *= 6.920011167741626e+05; // A1CH3CHO + cvms[148] *= 5.846979007287740e+05; // A2CH3 + cvms[149] *= 6.978557379076607e+05; // A1CHOCH2 + cvms[150] *= 6.198624225142947e+05; // A1CHOCHO + cvms[151] *= 5.767003959238721e+05; // A2OH + cvms[152] *= 5.888721550043728e+05; // A2CH2 + cvms[153] *= 5.289367536613339e+05; // A2CH2O + cvms[154] *= 5.323504724013498e+05; // A2CHO + cvms[155] *= 5.807608436526554e+05; // A2O + cvms[156] *= 7.691739396604166e+05; // OC6H4O + cvms[157] *= 2.967966951578939e+06; // N2 +} + +// Returns the specific heats at constant pressure +// in mass units (Eq. 26) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPMS(const amrex::Real T, amrex::Real cpms[]) +{ + cp_R(cpms, T); + // multiply by R/molecularweight + cpms[0] *= 8.248474819596468e+07; // H + cpms[1] *= 2.598431970171023e+06; // O2 + cpms[2] *= 5.196863940342046e+06; // O + cpms[3] *= 4.888847308845322e+06; // OH + cpms[4] *= 4.124237409798234e+07; // H2 + cpms[5] *= 4.615299815794193e+06; // H2O + cpms[6] *= 1.889264154639560e+06; // CO2 + cpms[7] *= 2.519076112874398e+06; // HO2 + cpms[8] *= 2.444423654422661e+06; // H2O2 + cpms[9] *= 2.968390795484913e+06; // CO + cpms[10] *= 2.865277627042952e+06; // HCO + cpms[11] *= 6.922373339566431e+06; // C + cpms[12] *= 6.386406496776436e+06; // CH + cpms[13] *= 5.927470320206203e+06; // T-CH2 + cpms[14] *= 5.530071578419182e+06; // CH3 + cpms[15] *= 2.769087663409458e+06; // CH2O + cpms[16] *= 2.026484344769124e+06; // HCCO + cpms[17] *= 3.321798888594982e+06; // C2H + cpms[18] *= 1.977891528451897e+06; // CH2CO + cpms[19] *= 3.193203248388218e+06; // C2H2 + cpms[20] *= 5.927470320206203e+06; // S-CH2 + cpms[21] *= 2.081217176008320e+06; // AR + cpms[22] *= 2.594863809423020e+06; // CH3OH + cpms[23] *= 2.679146297013998e+06; // CH2OH + cpms[24] *= 2.679146297013998e+06; // CH3O + cpms[25] *= 5.182610869633635e+06; // CH4 + cpms[26] *= 1.767793382976472e+06; // CH3O2 + cpms[27] *= 3.074193085170909e+06; // C2H3 + cpms[28] *= 2.963735160103101e+06; // C2H4 + cpms[29] *= 2.860939583701480e+06; // C2H5 + cpms[30] *= 1.977891528451897e+06; // HCCOH + cpms[31] *= 1.931574542491170e+06; // CH2CHO + cpms[32] *= 1.887377163451579e+06; // CH3CHO + cpms[33] *= 3.193203248388218e+06; // H2C2 + cpms[34] *= 1.845157146568705e+06; // C2H5O + cpms[35] *= 1.929602130045543e+06; // N-C3H7 + cpms[36] *= 2.765035789209591e+06; // C2H6 + cpms[37] *= 1.885493937944359e+06; // C3H8 + cpms[38] *= 1.975823440068734e+06; // C3H6 + cpms[39] *= 2.128802165592145e+06; // C3H3 + cpms[40] *= 2.075243384039246e+06; // P-C3H4 + cpms[41] *= 2.075243384039246e+06; // A-C3H4 + cpms[42] *= 2.024313446340233e+06; // S-C3H5 + cpms[43] *= 1.628115966584405e+06; // N-C4H3 + cpms[44] *= 1.483030575441146e+06; // C2H3CHO + cpms[45] *= 2.024313446340233e+06; // A-C3H5 + cpms[46] *= 2.077524953937493e+06; // C2O + cpms[47] *= 1.596601624194109e+06; // C4H4 + cpms[48] *= 2.185198722214313e+06; // C3H2 + cpms[49] *= 1.538347879320833e+06; // C3H2O + cpms[50] *= 1.660899444297491e+06; // C4H2 + cpms[51] *= 1.628115966584405e+06; // I-C4H3 + cpms[52] *= 2.024313446340233e+06; // T-C3H5 + cpms[53] *= 1.456837436598199e+06; // C3H5O + cpms[54] *= 1.695030298082288e+06; // C4H + cpms[55] *= 8.475151490411441e+05; // C8H2 + cpms[56] *= 1.122332363887751e+06; // C6H2 + cpms[57] *= 1.537096542585454e+06; // C4H6 + cpms[58] *= 1.566284119160809e+06; // N-C4H5 + cpms[59] *= 1.566284119160809e+06; // I-C4H5 + cpms[60] *= 1.064401082796072e+06; // A1 + cpms[61] *= 8.297452839831585e+05; // N-C7H16 + cpms[62] *= 1.168697218019094e+06; // C5H11 + cpms[63] *= 1.455715144294635e+06; // P-C4H9 + cpms[64] *= 8.381768216935230e+05; // C7H15 + cpms[65] *= 1.481867580051551e+06; // P-C4H8 + cpms[66] *= 1.185494064041241e+06; // C5H10 + cpms[67] *= 8.467814743151718e+05; // C7H14 + cpms[68] *= 7.217666080552484e+05; // C7H15O + cpms[69] *= 1.153072880324135e+06; // C3H7CHO + cpms[70] *= 1.508976881697503e+06; // C4H7 + cpms[71] *= 8.555646286983299e+05; // C7H13 + cpms[72] *= 1.202780768462864e+06; // C5H9 + cpms[73] *= 1.169420472602040e+06; // C4H7O + cpms[74] *= 1.407132178810120e+06; // N-C3H7O + cpms[75] *= 7.278575721473177e+05; // I-C8H18 + cpms[76] *= 8.381768216935230e+05; // Y-C7H15 + cpms[77] *= 1.481867580051551e+06; // I-C4H8 + cpms[78] *= 1.929602130045543e+06; // I-C3H7 + cpms[79] *= 1.455715144294635e+06; // T-C4H9 + cpms[80] *= 7.343374742239490e+05; // C-C8H17 + cpms[81] *= 8.467814743151718e+05; // Y-C7H14 + cpms[82] *= 6.434197177091725e+05; // D-C8H17O + cpms[83] *= 1.431553481086990e+06; // CH3COCH3 + cpms[84] *= 1.508976881697503e+06; // I-C4H7 + cpms[85] *= 8.555646286983299e+05; // X-C7H13 + cpms[86] *= 1.186238264278330e+06; // I-C3H5CHO + cpms[87] *= 1.137176040231586e+06; // T-C4H9O + cpms[88] *= 1.169420472602040e+06; // I-C4H7O + cpms[89] *= 1.064401082796072e+06; // C5H4CH2 + cpms[90] *= 1.078315905137504e+06; // A1- + cpms[91] *= 8.061024022874079e+05; // A1C2H2 + cpms[92] *= 7.983008120970544e+05; // A1C2H3 + cpms[93] *= 8.140579832922026e+05; // A1C2H + cpms[94] *= 8.221721598521912e+05; // A1C2H* + cpms[95] *= 8.061024022874079e+05; // A1C2H3* + cpms[96] *= 6.538274867616533e+05; // A2- + cpms[97] *= 6.486855850760093e+05; // A2 + cpms[98] *= 6.538274867616533e+05; // A2* + cpms[99] *= 5.427053221948016e+05; // A2C2H2A + cpms[100] *= 5.427053221948016e+05; // A2C2H2B + cpms[101] *= 5.462996805535783e+05; // A2C2HA + cpms[102] *= 5.462996805535783e+05; // A2C2HB + cpms[103] *= 5.499419674943276e+05; // A2C2HA* + cpms[104] *= 5.499419674943276e+05; // A2C2HB* + cpms[105] *= 5.462996805535783e+05; // A2R5 + cpms[106] *= 5.499419674943276e+05; // A2R5- + cpms[107] *= 4.691446299162222e+05; // A2R5C2H2 + cpms[108] *= 4.718282251616316e+05; // A2R5C2H + cpms[109] *= 4.745426983707117e+05; // A2R5C2H* + cpms[110] *= 5.391579525687520e+05; // P2 + cpms[111] *= 5.427053221948016e+05; // P2- + cpms[112] *= 4.691446299162222e+05; // A3- + cpms[113] *= 4.664913887447535e+05; // A3 + cpms[114] *= 4.691446299162222e+05; // A3* + cpms[115] *= 4.131451054496561e+05; // A3R5- + cpms[116] *= 4.110860799260956e+05; // A3R5 + cpms[117] *= 4.110860799260956e+05; // A4 + cpms[118] *= 4.131451054496561e+05; // A4- + cpms[119] *= 3.674445866656608e+05; // A4R5 + cpms[120] *= 4.110860799260956e+05; // FLTN + cpms[121] *= 1.257804126613503e+06; // C5H6 + cpms[122] *= 1.277281299355287e+06; // C5H5 + cpms[123] *= 1.025287027172570e+06; // T-C5H5O + cpms[124] *= 1.038191771115206e+06; // C5H4O + cpms[125] *= 1.025287027172570e+06; // S-C5H5O + cpms[126] *= 7.157582550513711e+05; // C9H8 + cpms[127] *= 7.220235871784326e+05; // C9H7 + cpms[128] *= 9.123437852537764e+05; // A1CH2 + cpms[129] *= 6.388565624877630e+05; // C9H6O + cpms[130] *= 1.092599361107157e+06; // O-C6H4 + cpms[131] *= 9.023629674252765e+05; // A1CH3 + cpms[132] *= 8.834552737829247e+05; // A1OH + cpms[133] *= 7.688609781906086e+05; // HOA1CH3 + cpms[134] *= 7.760951553367099e+05; // OA1CH3 + cpms[135] *= 7.760951553367099e+05; // A1CH2O + cpms[136] *= 7.688609781906086e+05; // A1CH2OH + cpms[137] *= 7.834667575810599e+05; // A1CHO + cpms[138] *= 8.930199901351420e+05; // A1O + cpms[139] *= 9.123437852537764e+05; // A1CH3* + cpms[140] *= 7.906487845334006e+05; // A1C2H4 + cpms[141] *= 7.831420595804047e+05; // A1C2H5 + cpms[142] *= 6.061959651025271e+05; // C8H9O2 + cpms[143] *= 6.061959651025271e+05; // C8H8OOH + cpms[144] *= 5.464684367398563e+05; // OC8H7OOH + cpms[145] *= 7.831420595804047e+05; // A1CH3CH3 + cpms[146] *= 7.906487845334006e+05; // A1CH3CH2 + cpms[147] *= 6.920011167741626e+05; // A1CH3CHO + cpms[148] *= 5.846979007287740e+05; // A2CH3 + cpms[149] *= 6.978557379076607e+05; // A1CHOCH2 + cpms[150] *= 6.198624225142947e+05; // A1CHOCHO + cpms[151] *= 5.767003959238721e+05; // A2OH + cpms[152] *= 5.888721550043728e+05; // A2CH2 + cpms[153] *= 5.289367536613339e+05; // A2CH2O + cpms[154] *= 5.323504724013498e+05; // A2CHO + cpms[155] *= 5.807608436526554e+05; // A2O + cpms[156] *= 7.691739396604166e+05; // OC6H4O + cpms[157] *= 2.967966951578939e+06; // N2 +} + +// Returns internal energy in mass units (Eq 30.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUMS(const amrex::Real T, amrex::Real ums[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesInternalEnergy(ums, T); + + for (int i = 0; i < 158; i++) { + ums[i] *= RT * imw(i); + } +} + +// Returns enthalpy in mass units (Eq 27.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHMS(const amrex::Real T, amrex::Real hms[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesEnthalpy(hms, T); + + for (int i = 0; i < 158; i++) { + hms[i] *= RT * imw(i); + } +} + +// Returns the entropies in mass units (Eq 28.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSMS(const amrex::Real T, amrex::Real sms[]) +{ + speciesEntropy(sms, T); + // multiply by R/molecularweight + sms[0] *= 8.248474819596468e+07; // H + sms[1] *= 2.598431970171023e+06; // O2 + sms[2] *= 5.196863940342046e+06; // O + sms[3] *= 4.888847308845322e+06; // OH + sms[4] *= 4.124237409798234e+07; // H2 + sms[5] *= 4.615299815794193e+06; // H2O + sms[6] *= 1.889264154639560e+06; // CO2 + sms[7] *= 2.519076112874398e+06; // HO2 + sms[8] *= 2.444423654422661e+06; // H2O2 + sms[9] *= 2.968390795484913e+06; // CO + sms[10] *= 2.865277627042952e+06; // HCO + sms[11] *= 6.922373339566431e+06; // C + sms[12] *= 6.386406496776436e+06; // CH + sms[13] *= 5.927470320206203e+06; // T-CH2 + sms[14] *= 5.530071578419182e+06; // CH3 + sms[15] *= 2.769087663409458e+06; // CH2O + sms[16] *= 2.026484344769124e+06; // HCCO + sms[17] *= 3.321798888594982e+06; // C2H + sms[18] *= 1.977891528451897e+06; // CH2CO + sms[19] *= 3.193203248388218e+06; // C2H2 + sms[20] *= 5.927470320206203e+06; // S-CH2 + sms[21] *= 2.081217176008320e+06; // AR + sms[22] *= 2.594863809423020e+06; // CH3OH + sms[23] *= 2.679146297013998e+06; // CH2OH + sms[24] *= 2.679146297013998e+06; // CH3O + sms[25] *= 5.182610869633635e+06; // CH4 + sms[26] *= 1.767793382976472e+06; // CH3O2 + sms[27] *= 3.074193085170909e+06; // C2H3 + sms[28] *= 2.963735160103101e+06; // C2H4 + sms[29] *= 2.860939583701480e+06; // C2H5 + sms[30] *= 1.977891528451897e+06; // HCCOH + sms[31] *= 1.931574542491170e+06; // CH2CHO + sms[32] *= 1.887377163451579e+06; // CH3CHO + sms[33] *= 3.193203248388218e+06; // H2C2 + sms[34] *= 1.845157146568705e+06; // C2H5O + sms[35] *= 1.929602130045543e+06; // N-C3H7 + sms[36] *= 2.765035789209591e+06; // C2H6 + sms[37] *= 1.885493937944359e+06; // C3H8 + sms[38] *= 1.975823440068734e+06; // C3H6 + sms[39] *= 2.128802165592145e+06; // C3H3 + sms[40] *= 2.075243384039246e+06; // P-C3H4 + sms[41] *= 2.075243384039246e+06; // A-C3H4 + sms[42] *= 2.024313446340233e+06; // S-C3H5 + sms[43] *= 1.628115966584405e+06; // N-C4H3 + sms[44] *= 1.483030575441146e+06; // C2H3CHO + sms[45] *= 2.024313446340233e+06; // A-C3H5 + sms[46] *= 2.077524953937493e+06; // C2O + sms[47] *= 1.596601624194109e+06; // C4H4 + sms[48] *= 2.185198722214313e+06; // C3H2 + sms[49] *= 1.538347879320833e+06; // C3H2O + sms[50] *= 1.660899444297491e+06; // C4H2 + sms[51] *= 1.628115966584405e+06; // I-C4H3 + sms[52] *= 2.024313446340233e+06; // T-C3H5 + sms[53] *= 1.456837436598199e+06; // C3H5O + sms[54] *= 1.695030298082288e+06; // C4H + sms[55] *= 8.475151490411441e+05; // C8H2 + sms[56] *= 1.122332363887751e+06; // C6H2 + sms[57] *= 1.537096542585454e+06; // C4H6 + sms[58] *= 1.566284119160809e+06; // N-C4H5 + sms[59] *= 1.566284119160809e+06; // I-C4H5 + sms[60] *= 1.064401082796072e+06; // A1 + sms[61] *= 8.297452839831585e+05; // N-C7H16 + sms[62] *= 1.168697218019094e+06; // C5H11 + sms[63] *= 1.455715144294635e+06; // P-C4H9 + sms[64] *= 8.381768216935230e+05; // C7H15 + sms[65] *= 1.481867580051551e+06; // P-C4H8 + sms[66] *= 1.185494064041241e+06; // C5H10 + sms[67] *= 8.467814743151718e+05; // C7H14 + sms[68] *= 7.217666080552484e+05; // C7H15O + sms[69] *= 1.153072880324135e+06; // C3H7CHO + sms[70] *= 1.508976881697503e+06; // C4H7 + sms[71] *= 8.555646286983299e+05; // C7H13 + sms[72] *= 1.202780768462864e+06; // C5H9 + sms[73] *= 1.169420472602040e+06; // C4H7O + sms[74] *= 1.407132178810120e+06; // N-C3H7O + sms[75] *= 7.278575721473177e+05; // I-C8H18 + sms[76] *= 8.381768216935230e+05; // Y-C7H15 + sms[77] *= 1.481867580051551e+06; // I-C4H8 + sms[78] *= 1.929602130045543e+06; // I-C3H7 + sms[79] *= 1.455715144294635e+06; // T-C4H9 + sms[80] *= 7.343374742239490e+05; // C-C8H17 + sms[81] *= 8.467814743151718e+05; // Y-C7H14 + sms[82] *= 6.434197177091725e+05; // D-C8H17O + sms[83] *= 1.431553481086990e+06; // CH3COCH3 + sms[84] *= 1.508976881697503e+06; // I-C4H7 + sms[85] *= 8.555646286983299e+05; // X-C7H13 + sms[86] *= 1.186238264278330e+06; // I-C3H5CHO + sms[87] *= 1.137176040231586e+06; // T-C4H9O + sms[88] *= 1.169420472602040e+06; // I-C4H7O + sms[89] *= 1.064401082796072e+06; // C5H4CH2 + sms[90] *= 1.078315905137504e+06; // A1- + sms[91] *= 8.061024022874079e+05; // A1C2H2 + sms[92] *= 7.983008120970544e+05; // A1C2H3 + sms[93] *= 8.140579832922026e+05; // A1C2H + sms[94] *= 8.221721598521912e+05; // A1C2H* + sms[95] *= 8.061024022874079e+05; // A1C2H3* + sms[96] *= 6.538274867616533e+05; // A2- + sms[97] *= 6.486855850760093e+05; // A2 + sms[98] *= 6.538274867616533e+05; // A2* + sms[99] *= 5.427053221948016e+05; // A2C2H2A + sms[100] *= 5.427053221948016e+05; // A2C2H2B + sms[101] *= 5.462996805535783e+05; // A2C2HA + sms[102] *= 5.462996805535783e+05; // A2C2HB + sms[103] *= 5.499419674943276e+05; // A2C2HA* + sms[104] *= 5.499419674943276e+05; // A2C2HB* + sms[105] *= 5.462996805535783e+05; // A2R5 + sms[106] *= 5.499419674943276e+05; // A2R5- + sms[107] *= 4.691446299162222e+05; // A2R5C2H2 + sms[108] *= 4.718282251616316e+05; // A2R5C2H + sms[109] *= 4.745426983707117e+05; // A2R5C2H* + sms[110] *= 5.391579525687520e+05; // P2 + sms[111] *= 5.427053221948016e+05; // P2- + sms[112] *= 4.691446299162222e+05; // A3- + sms[113] *= 4.664913887447535e+05; // A3 + sms[114] *= 4.691446299162222e+05; // A3* + sms[115] *= 4.131451054496561e+05; // A3R5- + sms[116] *= 4.110860799260956e+05; // A3R5 + sms[117] *= 4.110860799260956e+05; // A4 + sms[118] *= 4.131451054496561e+05; // A4- + sms[119] *= 3.674445866656608e+05; // A4R5 + sms[120] *= 4.110860799260956e+05; // FLTN + sms[121] *= 1.257804126613503e+06; // C5H6 + sms[122] *= 1.277281299355287e+06; // C5H5 + sms[123] *= 1.025287027172570e+06; // T-C5H5O + sms[124] *= 1.038191771115206e+06; // C5H4O + sms[125] *= 1.025287027172570e+06; // S-C5H5O + sms[126] *= 7.157582550513711e+05; // C9H8 + sms[127] *= 7.220235871784326e+05; // C9H7 + sms[128] *= 9.123437852537764e+05; // A1CH2 + sms[129] *= 6.388565624877630e+05; // C9H6O + sms[130] *= 1.092599361107157e+06; // O-C6H4 + sms[131] *= 9.023629674252765e+05; // A1CH3 + sms[132] *= 8.834552737829247e+05; // A1OH + sms[133] *= 7.688609781906086e+05; // HOA1CH3 + sms[134] *= 7.760951553367099e+05; // OA1CH3 + sms[135] *= 7.760951553367099e+05; // A1CH2O + sms[136] *= 7.688609781906086e+05; // A1CH2OH + sms[137] *= 7.834667575810599e+05; // A1CHO + sms[138] *= 8.930199901351420e+05; // A1O + sms[139] *= 9.123437852537764e+05; // A1CH3* + sms[140] *= 7.906487845334006e+05; // A1C2H4 + sms[141] *= 7.831420595804047e+05; // A1C2H5 + sms[142] *= 6.061959651025271e+05; // C8H9O2 + sms[143] *= 6.061959651025271e+05; // C8H8OOH + sms[144] *= 5.464684367398563e+05; // OC8H7OOH + sms[145] *= 7.831420595804047e+05; // A1CH3CH3 + sms[146] *= 7.906487845334006e+05; // A1CH3CH2 + sms[147] *= 6.920011167741626e+05; // A1CH3CHO + sms[148] *= 5.846979007287740e+05; // A2CH3 + sms[149] *= 6.978557379076607e+05; // A1CHOCH2 + sms[150] *= 6.198624225142947e+05; // A1CHOCHO + sms[151] *= 5.767003959238721e+05; // A2OH + sms[152] *= 5.888721550043728e+05; // A2CH2 + sms[153] *= 5.289367536613339e+05; // A2CH2O + sms[154] *= 5.323504724013498e+05; // A2CHO + sms[155] *= 5.807608436526554e+05; // A2O + sms[156] *= 7.691739396604166e+05; // OC6H4O + sms[157] *= 2.967966951578939e+06; // N2 +} + +// GPU version of productionRate: no more use of thermo namespace vectors +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +comp_qfqr( + amrex::Real* qf, + amrex::Real* qr, + const amrex::Real* sc, + const amrex::Real* /*sc_qss*/, + const amrex::Real T, + const amrex::Real invT, + const amrex::Real logT) +{ + + // reaction 11: H + O2 (+M) <=> HO2 (+M) + qf[0] = sc[0] * sc[1]; + qr[0] = sc[7]; + + // reaction 13: 2 OH (+M) <=> H2O2 (+M) + qf[1] = (sc[3] * sc[3]); + qr[1] = sc[8]; + + // reaction 26: CO + O (+M) <=> CO2 (+M) + qf[2] = sc[2] * sc[9]; + qr[2] = sc[6]; + + // reaction 44: CH + H2 (+M) <=> CH3 (+M) + qf[3] = sc[4] * sc[12]; + qr[3] = sc[14]; + + // reaction 47: CH + CO (+M) <=> HCCO (+M) + qf[4] = sc[9] * sc[12]; + qr[4] = sc[16]; + + // reaction 49: CO + H2 (+M) <=> CH2O (+M) + qf[5] = sc[4] * sc[9]; + qr[5] = sc[15]; + + // reaction 50: H + HCO (+M) <=> CH2O (+M) + qf[6] = sc[0] * sc[10]; + qr[6] = sc[15]; + + // reaction 51: H + T-CH2 (+M) <=> CH3 (+M) + qf[7] = sc[0] * sc[13]; + qr[7] = sc[14]; + + // reaction 61: CO + T-CH2 (+M) <=> CH2CO (+M) + qf[8] = sc[9] * sc[13]; + qr[8] = sc[18]; + + // reaction 74: H2O + S-CH2 (+M) <=> CH3OH (+M) + qf[9] = sc[5] * sc[20]; + qr[9] = sc[22]; + + // reaction 80: CH2O + H (+M) <=> CH2OH (+M) + qf[10] = sc[0] * sc[15]; + qr[10] = sc[23]; + + // reaction 81: CH2O + H (+M) <=> CH3O (+M) + qf[11] = sc[0] * sc[15]; + qr[11] = sc[24]; + + // reaction 88: CH3 + H (+M) <=> CH4 (+M) + qf[12] = sc[0] * sc[14]; + qr[12] = sc[25]; + + // reaction 91: CH3 + OH (+M) <=> CH3OH (+M) + qf[13] = sc[3] * sc[14]; + qr[13] = sc[22]; + + // reaction 97: CH3 + O2 (+M) <=> CH3O2 (+M) + qf[14] = sc[1] * sc[14]; + qr[14] = sc[26]; + + // reaction 112: CH3O + H (+M) <=> CH3OH (+M) + qf[15] = sc[0] * sc[24]; + qr[15] = sc[22]; + + // reaction 120: CH2OH + H (+M) <=> CH3OH (+M) + qf[16] = sc[0] * sc[23]; + qr[16] = sc[22]; + + // reaction 141: C2H + H (+M) <=> C2H2 (+M) + qf[17] = sc[0] * sc[17]; + qr[17] = sc[19]; + + // reaction 152: C2H2 + H (+M) <=> C2H3 (+M) + qf[18] = sc[0] * sc[19]; + qr[18] = sc[27]; + + // reaction 166: C2H3 + H (+M) <=> C2H4 (+M) + qf[19] = sc[0] * sc[27]; + qr[19] = sc[28]; + + // reaction 191: C2H4 (+M) <=> H2 + H2C2 (+M) + qf[20] = sc[28]; + qr[20] = sc[4] * sc[33]; + + // reaction 192: C2H4 + H (+M) <=> C2H5 (+M) + qf[21] = sc[0] * sc[28]; + qr[21] = sc[29]; + + // reaction 200: C2H4 + CH3 (+M) <=> N-C3H7 (+M) + qf[22] = sc[14] * sc[28]; + qr[22] = sc[35]; + + // reaction 201: C2H5 + H (+M) <=> C2H6 (+M) + qf[23] = sc[0] * sc[29]; + qr[23] = sc[36]; + + // reaction 209: C3H8 (+M) <=> C2H5 + CH3 (+M) + qf[24] = sc[37]; + qr[24] = sc[14] * sc[29]; + + // reaction 210: C2H6 (+M) <=> 2 CH3 (+M) + qf[25] = sc[36]; + qr[25] = (sc[14] * sc[14]); + + // reaction 217: H + N-C3H7 (+M) <=> C3H8 (+M) + qf[26] = sc[0] * sc[35]; + qr[26] = sc[37]; + + // reaction 220: C3H6 + H (+M) <=> N-C3H7 (+M) + qf[27] = sc[0] * sc[38]; + qr[27] = sc[35]; + + // reaction 280: C3H2 + H (+M) <=> C3H3 (+M) + qf[28] = sc[0] * sc[48]; + qr[28] = sc[39]; + + // reaction 391: C4H2 + H (+M) <=> I-C4H3 (+M) + qf[29] = sc[0] * sc[50]; + qr[29] = sc[51]; + + // reaction 430: C3H3 + CH3 (+M) <=> C4H6 (+M) + qf[30] = sc[14] * sc[39]; + qr[30] = sc[57]; + + // reaction 823: A1CH2O + H (+M) <=> A1CH2OH (+M) + qf[31] = sc[0] * sc[135]; + qr[31] = sc[136]; + + // reaction 989: A1- (+M) <=> H + O-C6H4 (+M) + qf[32] = sc[90]; + qr[32] = sc[0] * sc[130]; + + // reaction 4: 2 H + M <=> H2 + M + qf[33] = (sc[0] * sc[0]); + qr[33] = sc[4]; + + // reaction 5: 2 H + H2 <=> H2 + H2 + qf[34] = (sc[0] * sc[0]) * sc[4]; + qr[34] = (sc[4] * sc[4]); + + // reaction 6: 2 H + H2O <=> H2 + H2O + qf[35] = (sc[0] * sc[0]) * sc[5]; + qr[35] = sc[4] * sc[5]; + + // reaction 7: 2 H + CO2 <=> H2 + CO2 + qf[36] = (sc[0] * sc[0]) * sc[6]; + qr[36] = sc[4] * sc[6]; + + // reaction 8: H + OH + M <=> H2O + M + qf[37] = sc[0] * sc[3]; + qr[37] = sc[5]; + + // reaction 9: H + O + M <=> OH + M + qf[38] = sc[0] * sc[2]; + qr[38] = sc[3]; + + // reaction 10: 2 O + M <=> O2 + M + qf[39] = (sc[2] * sc[2]); + qr[39] = sc[1]; + + // reaction 35: HCO + M <=> CO + H + M + qf[40] = sc[10]; + qr[40] = sc[0] * sc[9]; + + // reaction 36: HCO + H2O <=> CO + H + H2O + qf[41] = sc[5] * sc[10]; + qr[41] = sc[0] * sc[5] * sc[9]; + + // reaction 190: CH3CHO + CH3 => CH4 + CO + CH3 + qf[42] = sc[14] * sc[32]; + qr[42] = 0.0; + + // reaction 227: C2H2 + M <=> H2C2 + M + qf[43] = sc[19]; + qr[43] = sc[33]; + + // reaction 947: A1CHOCHO + H => A1CHO + CO + H + qf[44] = sc[0] * sc[150]; + qr[44] = 0.0; + + // reaction 948: A1CHOCHO + O => A1CHO + CO + O + qf[45] = sc[2] * sc[150]; + qr[45] = 0.0; + + // reaction 949: A1CHOCHO + OH => A1CHO + CO + OH + qf[46] = sc[3] * sc[150]; + qr[46] = 0.0; + + // reaction 950: A1CHOCHO + O2 => A1CHO + CO + O2 + qf[47] = sc[1] * sc[150]; + qr[47] = 0.0; + + // reaction 951: A1CHOCHO + HO2 => A1CHO + CO + HO2 + qf[48] = sc[7] * sc[150]; + qr[48] = 0.0; + + // reaction 952: A1CHOCHO + CH3 => A1CHO + CO + CH3 + qf[49] = sc[14] * sc[150]; + qr[49] = 0.0; + + // reaction 0: H + O2 <=> O + OH + qf[50] = sc[0] * sc[1]; + qr[50] = sc[2] * sc[3]; + + // reaction 1: H2 + O <=> H + OH + qf[51] = sc[2] * sc[4]; + qr[51] = sc[0] * sc[3]; + + // reaction 2: H2 + OH <=> H + H2O + qf[52] = sc[3] * sc[4]; + qr[52] = sc[0] * sc[5]; + + // reaction 3: 2 OH <=> H2O + O + qf[53] = (sc[3] * sc[3]); + qr[53] = sc[2] * sc[5]; + + // reaction 12: H2 + O2 <=> H + HO2 + qf[54] = sc[1] * sc[4]; + qr[54] = sc[0] * sc[7]; + + // reaction 14: H + HO2 <=> H2O + O + qf[55] = sc[0] * sc[7]; + qr[55] = sc[2] * sc[5]; + + // reaction 15: H + HO2 <=> 2 OH + qf[56] = sc[0] * sc[7]; + qr[56] = (sc[3] * sc[3]); + + // reaction 16: HO2 + O <=> O2 + OH + qf[57] = sc[2] * sc[7]; + qr[57] = sc[1] * sc[3]; + + // reaction 17: HO2 + OH <=> H2O + O2 + qf[58] = sc[3] * sc[7]; + qr[58] = sc[1] * sc[5]; + + // reaction 18: HO2 + OH <=> H2O + O2 + qf[59] = sc[3] * sc[7]; + qr[59] = sc[1] * sc[5]; + + // reaction 19: 2 HO2 <=> H2O2 + O2 + qf[60] = (sc[7] * sc[7]); + qr[60] = sc[1] * sc[8]; + + // reaction 20: 2 HO2 <=> H2O2 + O2 + qf[61] = (sc[7] * sc[7]); + qr[61] = sc[1] * sc[8]; + + // reaction 21: H + H2O2 <=> H2 + HO2 + qf[62] = sc[0] * sc[8]; + qr[62] = sc[4] * sc[7]; + + // reaction 22: H + H2O2 <=> H2O + OH + qf[63] = sc[0] * sc[8]; + qr[63] = sc[3] * sc[5]; + + // reaction 23: H2O2 + O <=> HO2 + OH + qf[64] = sc[2] * sc[8]; + qr[64] = sc[3] * sc[7]; + + // reaction 24: H2O2 + OH <=> H2O + HO2 + qf[65] = sc[3] * sc[8]; + qr[65] = sc[5] * sc[7]; + + // reaction 25: H2O2 + OH <=> H2O + HO2 + qf[66] = sc[3] * sc[8]; + qr[66] = sc[5] * sc[7]; + + // reaction 27: CO + OH <=> CO2 + H + qf[67] = sc[3] * sc[9]; + qr[67] = sc[0] * sc[6]; + + // reaction 28: CO + OH <=> CO2 + H + qf[68] = sc[3] * sc[9]; + qr[68] = sc[0] * sc[6]; + + // reaction 29: CO + O2 <=> CO2 + O + qf[69] = sc[1] * sc[9]; + qr[69] = sc[2] * sc[6]; + + // reaction 30: CO + HO2 <=> CO2 + OH + qf[70] = sc[7] * sc[9]; + qr[70] = sc[3] * sc[6]; + + // reaction 31: H + HCO <=> CO + H2 + qf[71] = sc[0] * sc[10]; + qr[71] = sc[4] * sc[9]; + + // reaction 32: HCO + O <=> CO + OH + qf[72] = sc[2] * sc[10]; + qr[72] = sc[3] * sc[9]; + + // reaction 33: HCO + O <=> CO2 + H + qf[73] = sc[2] * sc[10]; + qr[73] = sc[0] * sc[6]; + + // reaction 34: HCO + OH <=> CO + H2O + qf[74] = sc[3] * sc[10]; + qr[74] = sc[5] * sc[9]; + + // reaction 37: HCO + O2 <=> CO + HO2 + qf[75] = sc[1] * sc[10]; + qr[75] = sc[7] * sc[9]; + + // reaction 38: C + OH <=> CO + H + qf[76] = sc[3] * sc[11]; + qr[76] = sc[0] * sc[9]; + + // reaction 39: C + O2 <=> CO + O + qf[77] = sc[1] * sc[11]; + qr[77] = sc[2] * sc[9]; + + // reaction 40: CH + H <=> C + H2 + qf[78] = sc[0] * sc[12]; + qr[78] = sc[4] * sc[11]; + + // reaction 41: CH + O <=> CO + H + qf[79] = sc[2] * sc[12]; + qr[79] = sc[0] * sc[9]; + + // reaction 42: CH + OH <=> H + HCO + qf[80] = sc[3] * sc[12]; + qr[80] = sc[0] * sc[10]; + + // reaction 43: CH + H2 <=> H + T-CH2 + qf[81] = sc[4] * sc[12]; + qr[81] = sc[0] * sc[13]; + + // reaction 45: CH + H2O <=> CH2O + H + qf[82] = sc[5] * sc[12]; + qr[82] = sc[0] * sc[15]; + + // reaction 46: CH + O2 <=> HCO + O + qf[83] = sc[1] * sc[12]; + qr[83] = sc[2] * sc[10]; + + // reaction 48: CH + CO2 <=> CO + HCO + qf[84] = sc[6] * sc[12]; + qr[84] = sc[9] * sc[10]; + + // reaction 52: O + T-CH2 <=> H + HCO + qf[85] = sc[2] * sc[13]; + qr[85] = sc[0] * sc[10]; + + // reaction 53: OH + T-CH2 <=> CH2O + H + qf[86] = sc[3] * sc[13]; + qr[86] = sc[0] * sc[15]; + + // reaction 54: OH + T-CH2 <=> CH + H2O + qf[87] = sc[3] * sc[13]; + qr[87] = sc[5] * sc[12]; + + // reaction 55: H2 + T-CH2 <=> CH3 + H + qf[88] = sc[4] * sc[13]; + qr[88] = sc[0] * sc[14]; + + // reaction 56: O2 + T-CH2 => CO2 + 2 H + qf[89] = sc[1] * sc[13]; + qr[89] = 0.0; + + // reaction 57: O2 + T-CH2 <=> CH2O + O + qf[90] = sc[1] * sc[13]; + qr[90] = sc[2] * sc[15]; + + // reaction 58: O2 + T-CH2 => CO + H + OH + qf[91] = sc[1] * sc[13]; + qr[91] = 0.0; + + // reaction 59: HO2 + T-CH2 <=> CH2O + OH + qf[92] = sc[7] * sc[13]; + qr[92] = sc[3] * sc[15]; + + // reaction 60: C + T-CH2 <=> C2H + H + qf[93] = sc[11] * sc[13]; + qr[93] = sc[0] * sc[17]; + + // reaction 62: CH + T-CH2 <=> C2H2 + H + qf[94] = sc[12] * sc[13]; + qr[94] = sc[0] * sc[19]; + + // reaction 63: 2 T-CH2 <=> C2H2 + H2 + qf[95] = (sc[13] * sc[13]); + qr[95] = sc[4] * sc[19]; + + // reaction 64: 2 T-CH2 => C2H2 + 2 H + qf[96] = (sc[13] * sc[13]); + qr[96] = 0.0; + + // reaction 65: N2 + S-CH2 <=> N2 + T-CH2 + qf[97] = sc[20] * sc[157]; + qr[97] = sc[13] * sc[157]; + + // reaction 66: AR + S-CH2 <=> AR + T-CH2 + qf[98] = sc[20] * sc[21]; + qr[98] = sc[13] * sc[21]; + + // reaction 67: H + S-CH2 <=> CH + H2 + qf[99] = sc[0] * sc[20]; + qr[99] = sc[4] * sc[12]; + + // reaction 68: O + S-CH2 <=> CO + H2 + qf[100] = sc[2] * sc[20]; + qr[100] = sc[4] * sc[9]; + + // reaction 69: O + S-CH2 <=> H + HCO + qf[101] = sc[2] * sc[20]; + qr[101] = sc[0] * sc[10]; + + // reaction 70: OH + S-CH2 <=> CH2O + H + qf[102] = sc[3] * sc[20]; + qr[102] = sc[0] * sc[15]; + + // reaction 71: H2 + S-CH2 <=> CH3 + H + qf[103] = sc[4] * sc[20]; + qr[103] = sc[0] * sc[14]; + + // reaction 72: O2 + S-CH2 <=> CO + H + OH + qf[104] = sc[1] * sc[20]; + qr[104] = sc[0] * sc[3] * sc[9]; + + // reaction 73: O2 + S-CH2 <=> CO + H2O + qf[105] = sc[1] * sc[20]; + qr[105] = sc[5] * sc[9]; + + // reaction 75: H2O + S-CH2 <=> H2O + T-CH2 + qf[106] = sc[5] * sc[20]; + qr[106] = sc[5] * sc[13]; + + // reaction 76: H2O + S-CH2 => CH2O + H2 + qf[107] = sc[5] * sc[20]; + qr[107] = 0.0; + + // reaction 77: CO + S-CH2 <=> CO + T-CH2 + qf[108] = sc[9] * sc[20]; + qr[108] = sc[9] * sc[13]; + + // reaction 78: CO2 + S-CH2 <=> CO2 + T-CH2 + qf[109] = sc[6] * sc[20]; + qr[109] = sc[6] * sc[13]; + + // reaction 79: CO2 + S-CH2 <=> CH2O + CO + qf[110] = sc[6] * sc[20]; + qr[110] = sc[9] * sc[15]; + + // reaction 82: CH2O + H <=> H2 + HCO + qf[111] = sc[0] * sc[15]; + qr[111] = sc[4] * sc[10]; + + // reaction 83: CH2O + O <=> HCO + OH + qf[112] = sc[2] * sc[15]; + qr[112] = sc[3] * sc[10]; + + // reaction 84: CH2O + OH <=> H2O + HCO + qf[113] = sc[3] * sc[15]; + qr[113] = sc[5] * sc[10]; + + // reaction 85: CH2O + O2 <=> HCO + HO2 + qf[114] = sc[1] * sc[15]; + qr[114] = sc[7] * sc[10]; + + // reaction 86: CH2O + HO2 <=> H2O2 + HCO + qf[115] = sc[7] * sc[15]; + qr[115] = sc[8] * sc[10]; + + // reaction 87: CH + CH2O <=> CH2CO + H + qf[116] = sc[12] * sc[15]; + qr[116] = sc[0] * sc[18]; + + // reaction 89: CH3 + O <=> CH2O + H + qf[117] = sc[2] * sc[14]; + qr[117] = sc[0] * sc[15]; + + // reaction 90: CH3 + O => CO + H + H2 + qf[118] = sc[2] * sc[14]; + qr[118] = 0.0; + + // reaction 92: CH3 + OH <=> H2O + T-CH2 + qf[119] = sc[3] * sc[14]; + qr[119] = sc[5] * sc[13]; + + // reaction 93: CH3 + OH => CH2O + H2 + qf[120] = sc[3] * sc[14]; + qr[120] = 0.0; + + // reaction 94: CH3 + OH <=> H2O + S-CH2 + qf[121] = sc[3] * sc[14]; + qr[121] = sc[5] * sc[20]; + + // reaction 95: CH3 + O2 <=> CH3O + O + qf[122] = sc[1] * sc[14]; + qr[122] = sc[2] * sc[24]; + + // reaction 96: CH3 + O2 <=> CH2O + OH + qf[123] = sc[1] * sc[14]; + qr[123] = sc[3] * sc[15]; + + // reaction 98: CH3 + CH3O2 <=> 2 CH3O + qf[124] = sc[14] * sc[26]; + qr[124] = (sc[24] * sc[24]); + + // reaction 99: 2 CH3O2 => 2 CH3O + O2 + qf[125] = (sc[26] * sc[26]); + qr[125] = 0.0; + + // reaction 100: CH3O2 + HO2 => CH3O + O2 + OH + qf[126] = sc[7] * sc[26]; + qr[126] = 0.0; + + // reaction 101: CH2O + CH3O2 => CH3O + HCO + OH + qf[127] = sc[15] * sc[26]; + qr[127] = 0.0; + + // reaction 102: CH3 + HO2 <=> CH3O + OH + qf[128] = sc[7] * sc[14]; + qr[128] = sc[3] * sc[24]; + + // reaction 103: CH3 + HO2 <=> CH4 + O2 + qf[129] = sc[7] * sc[14]; + qr[129] = sc[1] * sc[25]; + + // reaction 104: CH3 + H2O2 <=> CH4 + HO2 + qf[130] = sc[8] * sc[14]; + qr[130] = sc[7] * sc[25]; + + // reaction 105: C + CH3 <=> C2H2 + H + qf[131] = sc[11] * sc[14]; + qr[131] = sc[0] * sc[19]; + + // reaction 106: CH + CH3 <=> C2H3 + H + qf[132] = sc[12] * sc[14]; + qr[132] = sc[0] * sc[27]; + + // reaction 107: CH3 + HCO <=> CH4 + CO + qf[133] = sc[10] * sc[14]; + qr[133] = sc[9] * sc[25]; + + // reaction 108: CH2O + CH3 <=> CH4 + HCO + qf[134] = sc[14] * sc[15]; + qr[134] = sc[10] * sc[25]; + + // reaction 109: CH3 + T-CH2 <=> C2H4 + H + qf[135] = sc[13] * sc[14]; + qr[135] = sc[0] * sc[28]; + + // reaction 110: CH3 + S-CH2 <=> C2H4 + H + qf[136] = sc[14] * sc[20]; + qr[136] = sc[0] * sc[28]; + + // reaction 111: 2 CH3 <=> C2H5 + H + qf[137] = (sc[14] * sc[14]); + qr[137] = sc[0] * sc[29]; + + // reaction 113: CH3O + H <=> CH2OH + H + qf[138] = sc[0] * sc[24]; + qr[138] = sc[0] * sc[23]; + + // reaction 114: CH3O + H <=> CH2O + H2 + qf[139] = sc[0] * sc[24]; + qr[139] = sc[4] * sc[15]; + + // reaction 115: CH3O + H <=> CH3 + OH + qf[140] = sc[0] * sc[24]; + qr[140] = sc[3] * sc[14]; + + // reaction 116: CH3O + H <=> H2O + S-CH2 + qf[141] = sc[0] * sc[24]; + qr[141] = sc[5] * sc[20]; + + // reaction 117: CH3O + O <=> CH2O + OH + qf[142] = sc[2] * sc[24]; + qr[142] = sc[3] * sc[15]; + + // reaction 118: CH3O + OH <=> CH2O + H2O + qf[143] = sc[3] * sc[24]; + qr[143] = sc[5] * sc[15]; + + // reaction 119: CH3O + O2 <=> CH2O + HO2 + qf[144] = sc[1] * sc[24]; + qr[144] = sc[7] * sc[15]; + + // reaction 121: CH2OH + H <=> CH2O + H2 + qf[145] = sc[0] * sc[23]; + qr[145] = sc[4] * sc[15]; + + // reaction 122: CH2OH + H <=> CH3 + OH + qf[146] = sc[0] * sc[23]; + qr[146] = sc[3] * sc[14]; + + // reaction 123: CH2OH + H <=> H2O + S-CH2 + qf[147] = sc[0] * sc[23]; + qr[147] = sc[5] * sc[20]; + + // reaction 124: CH2OH + O <=> CH2O + OH + qf[148] = sc[2] * sc[23]; + qr[148] = sc[3] * sc[15]; + + // reaction 125: CH2OH + OH <=> CH2O + H2O + qf[149] = sc[3] * sc[23]; + qr[149] = sc[5] * sc[15]; + + // reaction 126: CH2OH + O2 <=> CH2O + HO2 + qf[150] = sc[1] * sc[23]; + qr[150] = sc[7] * sc[15]; + + // reaction 127: CH4 + H <=> CH3 + H2 + qf[151] = sc[0] * sc[25]; + qr[151] = sc[4] * sc[14]; + + // reaction 128: CH4 + O <=> CH3 + OH + qf[152] = sc[2] * sc[25]; + qr[152] = sc[3] * sc[14]; + + // reaction 129: CH4 + OH <=> CH3 + H2O + qf[153] = sc[3] * sc[25]; + qr[153] = sc[5] * sc[14]; + + // reaction 130: CH + CH4 <=> C2H4 + H + qf[154] = sc[12] * sc[25]; + qr[154] = sc[0] * sc[28]; + + // reaction 131: CH4 + T-CH2 <=> 2 CH3 + qf[155] = sc[13] * sc[25]; + qr[155] = (sc[14] * sc[14]); + + // reaction 132: CH4 + S-CH2 <=> 2 CH3 + qf[156] = sc[20] * sc[25]; + qr[156] = (sc[14] * sc[14]); + + // reaction 133: CH3OH + H <=> CH2OH + H2 + qf[157] = sc[0] * sc[22]; + qr[157] = sc[4] * sc[23]; + + // reaction 134: CH3OH + H <=> CH3O + H2 + qf[158] = sc[0] * sc[22]; + qr[158] = sc[4] * sc[24]; + + // reaction 135: CH3OH + O <=> CH2OH + OH + qf[159] = sc[2] * sc[22]; + qr[159] = sc[3] * sc[23]; + + // reaction 136: CH3OH + O <=> CH3O + OH + qf[160] = sc[2] * sc[22]; + qr[160] = sc[3] * sc[24]; + + // reaction 137: CH3OH + OH <=> CH2OH + H2O + qf[161] = sc[3] * sc[22]; + qr[161] = sc[5] * sc[23]; + + // reaction 138: CH3OH + OH <=> CH3O + H2O + qf[162] = sc[3] * sc[22]; + qr[162] = sc[5] * sc[24]; + + // reaction 139: CH3 + CH3OH <=> CH2OH + CH4 + qf[163] = sc[14] * sc[22]; + qr[163] = sc[23] * sc[25]; + + // reaction 140: CH3 + CH3OH <=> CH3O + CH4 + qf[164] = sc[14] * sc[22]; + qr[164] = sc[24] * sc[25]; + + // reaction 142: C2H + O <=> CH + CO + qf[165] = sc[2] * sc[17]; + qr[165] = sc[9] * sc[12]; + + // reaction 143: C2H + OH <=> H + HCCO + qf[166] = sc[3] * sc[17]; + qr[166] = sc[0] * sc[16]; + + // reaction 144: C2H + O2 <=> CO + HCO + qf[167] = sc[1] * sc[17]; + qr[167] = sc[9] * sc[10]; + + // reaction 145: C2H + H2 <=> C2H2 + H + qf[168] = sc[4] * sc[17]; + qr[168] = sc[0] * sc[19]; + + // reaction 146: H + HCCO <=> CO + S-CH2 + qf[169] = sc[0] * sc[16]; + qr[169] = sc[9] * sc[20]; + + // reaction 147: HCCO + O <=> 2 CO + H + qf[170] = sc[2] * sc[16]; + qr[170] = sc[0] * (sc[9] * sc[9]); + + // reaction 148: HCCO + O2 <=> 2 CO + OH + qf[171] = sc[1] * sc[16]; + qr[171] = sc[3] * (sc[9] * sc[9]); + + // reaction 149: CH + HCCO <=> C2H2 + CO + qf[172] = sc[12] * sc[16]; + qr[172] = sc[9] * sc[19]; + + // reaction 150: HCCO + T-CH2 <=> C2H3 + CO + qf[173] = sc[13] * sc[16]; + qr[173] = sc[9] * sc[27]; + + // reaction 151: 2 HCCO <=> C2H2 + 2 CO + qf[174] = (sc[16] * sc[16]); + qr[174] = (sc[9] * sc[9]) * sc[19]; + + // reaction 153: C2H2 + O <=> H + HCCO + qf[175] = sc[2] * sc[19]; + qr[175] = sc[0] * sc[16]; + + // reaction 154: C2H2 + O <=> CO + T-CH2 + qf[176] = sc[2] * sc[19]; + qr[176] = sc[9] * sc[13]; + + // reaction 155: C2H + OH <=> C2H2 + O + qf[177] = sc[3] * sc[17]; + qr[177] = sc[2] * sc[19]; + + // reaction 156: C2H2 + OH <=> C2H + H2O + qf[178] = sc[3] * sc[19]; + qr[178] = sc[5] * sc[17]; + + // reaction 157: C2H2 + OH <=> H + HCCOH + qf[179] = sc[3] * sc[19]; + qr[179] = sc[0] * sc[30]; + + // reaction 158: C2H2 + OH <=> CH2CO + H + qf[180] = sc[3] * sc[19]; + qr[180] = sc[0] * sc[18]; + + // reaction 159: C2H2 + OH <=> CH3 + CO + qf[181] = sc[3] * sc[19]; + qr[181] = sc[9] * sc[14]; + + // reaction 160: CH2CO + H <=> H2 + HCCO + qf[182] = sc[0] * sc[18]; + qr[182] = sc[4] * sc[16]; + + // reaction 161: CH2CO + H <=> CH3 + CO + qf[183] = sc[0] * sc[18]; + qr[183] = sc[9] * sc[14]; + + // reaction 162: CH2CO + O <=> HCCO + OH + qf[184] = sc[2] * sc[18]; + qr[184] = sc[3] * sc[16]; + + // reaction 163: CH2CO + O <=> CO2 + T-CH2 + qf[185] = sc[2] * sc[18]; + qr[185] = sc[6] * sc[13]; + + // reaction 164: CH2CO + OH <=> H2O + HCCO + qf[186] = sc[3] * sc[18]; + qr[186] = sc[5] * sc[16]; + + // reaction 165: H + HCCOH <=> CH2CO + H + qf[187] = sc[0] * sc[30]; + qr[187] = sc[0] * sc[18]; + + // reaction 167: C2H3 + H <=> C2H2 + H2 + qf[188] = sc[0] * sc[27]; + qr[188] = sc[4] * sc[19]; + + // reaction 168: C2H3 + O <=> CH2CHO + qf[189] = sc[2] * sc[27]; + qr[189] = sc[31]; + + // reaction 169: C2H3 + OH <=> C2H2 + H2O + qf[190] = sc[3] * sc[27]; + qr[190] = sc[5] * sc[19]; + + // reaction 170: C2H3 + O2 <=> C2H2 + HO2 + qf[191] = sc[1] * sc[27]; + qr[191] = sc[7] * sc[19]; + + // reaction 171: C2H3 + O2 <=> CH2CHO + O + qf[192] = sc[1] * sc[27]; + qr[192] = sc[2] * sc[31]; + + // reaction 172: C2H3 + O2 <=> CH2O + HCO + qf[193] = sc[1] * sc[27]; + qr[193] = sc[10] * sc[15]; + + // reaction 173: CH2CHO <=> CH2CO + H + qf[194] = sc[31]; + qr[194] = sc[0] * sc[18]; + + // reaction 174: CH2CHO <=> CH3 + CO + qf[195] = sc[31]; + qr[195] = sc[9] * sc[14]; + + // reaction 175: CH2CHO + O <=> CH2O + HCO + qf[196] = sc[2] * sc[31]; + qr[196] = sc[10] * sc[15]; + + // reaction 176: CH2CHO + O2 => CH2O + CO + OH + qf[197] = sc[1] * sc[31]; + qr[197] = 0.0; + + // reaction 177: CH2CHO + O2 => 2 HCO + OH + qf[198] = sc[1] * sc[31]; + qr[198] = 0.0; + + // reaction 178: CH2CHO + H <=> CH3 + HCO + qf[199] = sc[0] * sc[31]; + qr[199] = sc[10] * sc[14]; + + // reaction 179: CH2CHO + H <=> CH2CO + H2 + qf[200] = sc[0] * sc[31]; + qr[200] = sc[4] * sc[18]; + + // reaction 180: CH2CHO + OH <=> CH2CO + H2O + qf[201] = sc[3] * sc[31]; + qr[201] = sc[5] * sc[18]; + + // reaction 181: CH2CHO + OH <=> CH2OH + HCO + qf[202] = sc[3] * sc[31]; + qr[202] = sc[10] * sc[23]; + + // reaction 182: CH3 + HCO <=> CH3CHO + qf[203] = sc[10] * sc[14]; + qr[203] = sc[32]; + + // reaction 183: CH3CHO + O <=> CH2CHO + OH + qf[204] = sc[2] * sc[32]; + qr[204] = sc[3] * sc[31]; + + // reaction 184: CH3CHO + H <=> CH2CHO + H2 + qf[205] = sc[0] * sc[32]; + qr[205] = sc[4] * sc[31]; + + // reaction 185: CH3CHO + H => CH3 + CO + H2 + qf[206] = sc[0] * sc[32]; + qr[206] = 0.0; + + // reaction 186: CH3CHO + O => CH3 + CO + OH + qf[207] = sc[2] * sc[32]; + qr[207] = 0.0; + + // reaction 187: CH3CHO + O2 => CH3 + CO + HO2 + qf[208] = sc[1] * sc[32]; + qr[208] = 0.0; + + // reaction 188: CH3CHO + OH => CH3 + CO + H2O + qf[209] = sc[3] * sc[32]; + qr[209] = 0.0; + + // reaction 189: CH3CHO + HO2 => CH3 + CO + H2O2 + qf[210] = sc[7] * sc[32]; + qr[210] = 0.0; + + // reaction 193: C2H4 + H <=> C2H3 + H2 + qf[211] = sc[0] * sc[28]; + qr[211] = sc[4] * sc[27]; + + // reaction 194: C2H4 + O <=> CH2CHO + H + qf[212] = sc[2] * sc[28]; + qr[212] = sc[0] * sc[31]; + + // reaction 195: C2H4 + O <=> CH2O + T-CH2 + qf[213] = sc[2] * sc[28]; + qr[213] = sc[13] * sc[15]; + + // reaction 196: C2H4 + O <=> CH3 + HCO + qf[214] = sc[2] * sc[28]; + qr[214] = sc[10] * sc[14]; + + // reaction 197: C2H4 + OH <=> C2H3 + H2O + qf[215] = sc[3] * sc[28]; + qr[215] = sc[5] * sc[27]; + + // reaction 198: C2H4 + OH <=> C2H5O + qf[216] = sc[3] * sc[28]; + qr[216] = sc[34]; + + // reaction 199: C2H4 + CH3 <=> C2H3 + CH4 + qf[217] = sc[14] * sc[28]; + qr[217] = sc[25] * sc[27]; + + // reaction 202: C2H5 + H <=> C2H4 + H2 + qf[218] = sc[0] * sc[29]; + qr[218] = sc[4] * sc[28]; + + // reaction 203: C2H5 + CH3 <=> C2H4 + CH4 + qf[219] = sc[14] * sc[29]; + qr[219] = sc[25] * sc[28]; + + // reaction 204: C2H5 + O <=> C2H5O + qf[220] = sc[2] * sc[29]; + qr[220] = sc[34]; + + // reaction 205: C2H5O <=> CH2O + CH3 + qf[221] = sc[34]; + qr[221] = sc[14] * sc[15]; + + // reaction 206: C2H5O <=> CH3CHO + H + qf[222] = sc[34]; + qr[222] = sc[0] * sc[32]; + + // reaction 207: C2H5O + O2 <=> CH3CHO + HO2 + qf[223] = sc[1] * sc[34]; + qr[223] = sc[7] * sc[32]; + + // reaction 208: C2H5 + O2 <=> C2H4 + HO2 + qf[224] = sc[1] * sc[29]; + qr[224] = sc[7] * sc[28]; + + // reaction 211: C2H6 + H <=> C2H5 + H2 + qf[225] = sc[0] * sc[36]; + qr[225] = sc[4] * sc[29]; + + // reaction 212: C2H6 + O <=> C2H5 + OH + qf[226] = sc[2] * sc[36]; + qr[226] = sc[3] * sc[29]; + + // reaction 213: C2H6 + OH <=> C2H5 + H2O + qf[227] = sc[3] * sc[36]; + qr[227] = sc[5] * sc[29]; + + // reaction 214: C2H6 + S-CH2 <=> C2H5 + CH3 + qf[228] = sc[20] * sc[36]; + qr[228] = sc[14] * sc[29]; + + // reaction 215: C2H6 + CH3 <=> C2H5 + CH4 + qf[229] = sc[14] * sc[36]; + qr[229] = sc[25] * sc[29]; + + // reaction 216: N-C3H7 + O <=> C2H5 + CH2O + qf[230] = sc[2] * sc[35]; + qr[230] = sc[15] * sc[29]; + + // reaction 218: N-C3H7 + OH <=> C3H6 + H2O + qf[231] = sc[3] * sc[35]; + qr[231] = sc[5] * sc[38]; + + // reaction 219: CH3 + N-C3H7 <=> C3H6 + CH4 + qf[232] = sc[14] * sc[35]; + qr[232] = sc[25] * sc[38]; + + // reaction 221: N-C3H7 + O2 <=> C3H6 + HO2 + qf[233] = sc[1] * sc[35]; + qr[233] = sc[7] * sc[38]; + + // reaction 222: C3H8 + H <=> H2 + N-C3H7 + qf[234] = sc[0] * sc[37]; + qr[234] = sc[4] * sc[35]; + + // reaction 223: C3H8 + O <=> N-C3H7 + OH + qf[235] = sc[2] * sc[37]; + qr[235] = sc[3] * sc[35]; + + // reaction 224: C3H8 + OH <=> H2O + N-C3H7 + qf[236] = sc[3] * sc[37]; + qr[236] = sc[5] * sc[35]; + + // reaction 225: C3H8 + CH3 <=> CH4 + N-C3H7 + qf[237] = sc[14] * sc[37]; + qr[237] = sc[25] * sc[35]; + + // reaction 226: C3H8 + HO2 <=> H2O2 + N-C3H7 + qf[238] = sc[7] * sc[37]; + qr[238] = sc[8] * sc[35]; + + // reaction 228: H2C2 + O2 <=> CO2 + T-CH2 + qf[239] = sc[1] * sc[33]; + qr[239] = sc[6] * sc[13]; + + // reaction 229: H2C2 + O2 <=> 2 HCO + qf[240] = sc[1] * sc[33]; + qr[240] = (sc[10] * sc[10]); + + // reaction 230: C2H2 + S-CH2 <=> C3H3 + H + qf[241] = sc[19] * sc[20]; + qr[241] = sc[0] * sc[39]; + + // reaction 231: H + P-C3H4 <=> C2H2 + CH3 + qf[242] = sc[0] * sc[40]; + qr[242] = sc[14] * sc[19]; + + // reaction 232: A-C3H4 + H <=> C2H2 + CH3 + qf[243] = sc[0] * sc[41]; + qr[243] = sc[14] * sc[19]; + + // reaction 233: C2H2 + CH3 <=> S-C3H5 + qf[244] = sc[14] * sc[19]; + qr[244] = sc[42]; + + // reaction 234: C2H + C2H2 <=> N-C4H3 + qf[245] = sc[17] * sc[19]; + qr[245] = sc[43]; + + // reaction 235: C2H2 + HCCO <=> C3H3 + CO + qf[246] = sc[16] * sc[19]; + qr[246] = sc[9] * sc[39]; + + // reaction 236: C2H3 + H2O2 <=> C2H4 + HO2 + qf[247] = sc[8] * sc[27]; + qr[247] = sc[7] * sc[28]; + + // reaction 237: C2H3 + HCO <=> C2H4 + CO + qf[248] = sc[10] * sc[27]; + qr[248] = sc[9] * sc[28]; + + // reaction 238: C2H3 + HCO <=> C2H3CHO + qf[249] = sc[10] * sc[27]; + qr[249] = sc[44]; + + // reaction 239: C2H3 + CH3 <=> C2H2 + CH4 + qf[250] = sc[14] * sc[27]; + qr[250] = sc[19] * sc[25]; + + // reaction 240: C3H6 <=> C2H3 + CH3 + qf[251] = sc[38]; + qr[251] = sc[14] * sc[27]; + + // reaction 241: C2H3 + CH3 <=> A-C3H5 + H + qf[252] = sc[14] * sc[27]; + qr[252] = sc[0] * sc[45]; + + // reaction 242: A-C3H5 + H <=> C3H6 + qf[253] = sc[0] * sc[45]; + qr[253] = sc[38]; + + // reaction 243: C2H + CH3 <=> C3H3 + H + qf[254] = sc[14] * sc[17]; + qr[254] = sc[0] * sc[39]; + + // reaction 244: C2O + H <=> CH + CO + qf[255] = sc[0] * sc[46]; + qr[255] = sc[9] * sc[12]; + + // reaction 245: C2O + O <=> 2 CO + qf[256] = sc[2] * sc[46]; + qr[256] = (sc[9] * sc[9]); + + // reaction 246: C2O + OH <=> 2 CO + H + qf[257] = sc[3] * sc[46]; + qr[257] = sc[0] * (sc[9] * sc[9]); + + // reaction 247: C2O + O2 <=> 2 CO + O + qf[258] = sc[1] * sc[46]; + qr[258] = sc[2] * (sc[9] * sc[9]); + + // reaction 248: CH3 + HCCO <=> C2H4 + CO + qf[259] = sc[14] * sc[16]; + qr[259] = sc[9] * sc[28]; + + // reaction 249: HCCO + OH <=> C2O + H2O + qf[260] = sc[3] * sc[16]; + qr[260] = sc[5] * sc[46]; + + // reaction 250: HCCO + OH <=> 2 HCO + qf[261] = sc[3] * sc[16]; + qr[261] = (sc[10] * sc[10]); + + // reaction 251: CH2CO + OH <=> CH2OH + CO + qf[262] = sc[3] * sc[18]; + qr[262] = sc[9] * sc[23]; + + // reaction 252: CH2CO + T-CH2 <=> C2H4 + CO + qf[263] = sc[13] * sc[18]; + qr[263] = sc[9] * sc[28]; + + // reaction 253: CH2CO + T-CH2 <=> CH3 + HCCO + qf[264] = sc[13] * sc[18]; + qr[264] = sc[14] * sc[16]; + + // reaction 254: CH2CO + CH3 <=> C2H5 + CO + qf[265] = sc[14] * sc[18]; + qr[265] = sc[9] * sc[29]; + + // reaction 255: CH2CO + CH3 <=> CH4 + HCCO + qf[266] = sc[14] * sc[18]; + qr[266] = sc[16] * sc[25]; + + // reaction 256: CH2CHO + CH3 <=> C2H5 + HCO + qf[267] = sc[14] * sc[31]; + qr[267] = sc[10] * sc[29]; + + // reaction 257: C2H + C2H4 <=> C4H4 + H + qf[268] = sc[17] * sc[28]; + qr[268] = sc[0] * sc[47]; + + // reaction 258: C2H4 + O2 <=> C2H3 + HO2 + qf[269] = sc[1] * sc[28]; + qr[269] = sc[7] * sc[27]; + + // reaction 259: C2H4 + O2 => CH3 + CO2 + H + qf[270] = sc[1] * sc[28]; + qr[270] = 0.0; + + // reaction 260: C2H5 + HCO <=> C2H6 + CO + qf[271] = sc[10] * sc[29]; + qr[271] = sc[9] * sc[36]; + + // reaction 261: C2H5 + HO2 <=> C2H6 + O2 + qf[272] = sc[7] * sc[29]; + qr[272] = sc[1] * sc[36]; + + // reaction 262: C2H5 + HO2 <=> C2H4 + H2O2 + qf[273] = sc[7] * sc[29]; + qr[273] = sc[8] * sc[28]; + + // reaction 263: C2H5 + HO2 <=> C2H5O + OH + qf[274] = sc[7] * sc[29]; + qr[274] = sc[3] * sc[34]; + + // reaction 264: C2H6 + HO2 <=> C2H5 + H2O2 + qf[275] = sc[7] * sc[36]; + qr[275] = sc[8] * sc[29]; + + // reaction 265: C3H2 + O <=> C3H2O + qf[276] = sc[2] * sc[48]; + qr[276] = sc[49]; + + // reaction 266: C3H2 + OH <=> C2H2 + HCO + qf[277] = sc[3] * sc[48]; + qr[277] = sc[10] * sc[19]; + + // reaction 267: C3H2 + O2 <=> CO + H + HCCO + qf[278] = sc[1] * sc[48]; + qr[278] = sc[0] * sc[9] * sc[16]; + + // reaction 268: C3H2 + CH <=> C4H2 + H + qf[279] = sc[12] * sc[48]; + qr[279] = sc[0] * sc[50]; + + // reaction 269: C3H2 + T-CH2 <=> H + N-C4H3 + qf[280] = sc[13] * sc[48]; + qr[280] = sc[0] * sc[43]; + + // reaction 270: C3H2 + CH3 <=> C4H4 + H + qf[281] = sc[14] * sc[48]; + qr[281] = sc[0] * sc[47]; + + // reaction 271: C3H2 + HCCO <=> CO + N-C4H3 + qf[282] = sc[16] * sc[48]; + qr[282] = sc[9] * sc[43]; + + // reaction 272: C2H + HCO <=> C3H2O + qf[283] = sc[10] * sc[17]; + qr[283] = sc[49]; + + // reaction 273: C3H2O + H <=> C2H2 + HCO + qf[284] = sc[0] * sc[49]; + qr[284] = sc[10] * sc[19]; + + // reaction 274: C3H2O + H => C2H + CO + H2 + qf[285] = sc[0] * sc[49]; + qr[285] = 0.0; + + // reaction 275: C3H2O + O => C2H + CO + OH + qf[286] = sc[2] * sc[49]; + qr[286] = 0.0; + + // reaction 276: C3H2O + O2 => C2H + CO + HO2 + qf[287] = sc[1] * sc[49]; + qr[287] = 0.0; + + // reaction 277: C3H2O + OH => C2H + CO + H2O + qf[288] = sc[3] * sc[49]; + qr[288] = 0.0; + + // reaction 278: C3H2O + HO2 => C2H + CO + H2O2 + qf[289] = sc[7] * sc[49]; + qr[289] = 0.0; + + // reaction 279: C3H2O + CH3 => C2H + CH4 + CO + qf[290] = sc[14] * sc[49]; + qr[290] = 0.0; + + // reaction 281: C3H3 + H <=> C3H2 + H2 + qf[291] = sc[0] * sc[39]; + qr[291] = sc[4] * sc[48]; + + // reaction 282: C3H3 + H <=> P-C3H4 + qf[292] = sc[0] * sc[39]; + qr[292] = sc[40]; + + // reaction 283: C3H3 + H <=> A-C3H4 + qf[293] = sc[0] * sc[39]; + qr[293] = sc[41]; + + // reaction 284: C3H3 + OH <=> C2H3CHO + qf[294] = sc[3] * sc[39]; + qr[294] = sc[44]; + + // reaction 285: C3H3 + OH <=> C2H4 + CO + qf[295] = sc[3] * sc[39]; + qr[295] = sc[9] * sc[28]; + + // reaction 286: C3H3 + OH <=> C3H2 + H2O + qf[296] = sc[3] * sc[39]; + qr[296] = sc[5] * sc[48]; + + // reaction 287: C3H3 + OH <=> C2H2 + CH2O + qf[297] = sc[3] * sc[39]; + qr[297] = sc[15] * sc[19]; + + // reaction 288: C3H3 + O <=> C3H2O + H + qf[298] = sc[2] * sc[39]; + qr[298] = sc[0] * sc[49]; + + // reaction 289: C3H3 + O2 <=> CH2CO + HCO + qf[299] = sc[1] * sc[39]; + qr[299] = sc[10] * sc[18]; + + // reaction 290: C3H3 + HO2 <=> C2H3 + CO + OH + qf[300] = sc[7] * sc[39]; + qr[300] = sc[3] * sc[9] * sc[27]; + + // reaction 291: C3H3 + HO2 <=> A-C3H4 + O2 + qf[301] = sc[7] * sc[39]; + qr[301] = sc[1] * sc[41]; + + // reaction 292: C3H3 + HO2 <=> O2 + P-C3H4 + qf[302] = sc[7] * sc[39]; + qr[302] = sc[1] * sc[40]; + + // reaction 293: O2 + P-C3H4 <=> CH3 + CO + HCO + qf[303] = sc[1] * sc[40]; + qr[303] = sc[9] * sc[10] * sc[14]; + + // reaction 294: C3H3 + HCO <=> A-C3H4 + CO + qf[304] = sc[10] * sc[39]; + qr[304] = sc[9] * sc[41]; + + // reaction 295: C3H3 + HCO <=> CO + P-C3H4 + qf[305] = sc[10] * sc[39]; + qr[305] = sc[9] * sc[40]; + + // reaction 296: C3H3 + CH <=> H + I-C4H3 + qf[306] = sc[12] * sc[39]; + qr[306] = sc[0] * sc[51]; + + // reaction 297: C3H3 + T-CH2 <=> C4H4 + H + qf[307] = sc[13] * sc[39]; + qr[307] = sc[0] * sc[47]; + + // reaction 298: A-C3H4 <=> P-C3H4 + qf[308] = sc[41]; + qr[308] = sc[40]; + + // reaction 299: A-C3H4 + H <=> H + P-C3H4 + qf[309] = sc[0] * sc[41]; + qr[309] = sc[0] * sc[40]; + + // reaction 300: A-C3H4 + H <=> A-C3H5 + qf[310] = sc[0] * sc[41]; + qr[310] = sc[45]; + + // reaction 301: A-C3H4 + H <=> T-C3H5 + qf[311] = sc[0] * sc[41]; + qr[311] = sc[52]; + + // reaction 302: H + P-C3H4 <=> T-C3H5 + qf[312] = sc[0] * sc[40]; + qr[312] = sc[52]; + + // reaction 303: H + P-C3H4 <=> S-C3H5 + qf[313] = sc[0] * sc[40]; + qr[313] = sc[42]; + + // reaction 304: H + P-C3H4 <=> C3H3 + H2 + qf[314] = sc[0] * sc[40]; + qr[314] = sc[4] * sc[39]; + + // reaction 305: O + P-C3H4 <=> C3H3 + OH + qf[315] = sc[2] * sc[40]; + qr[315] = sc[3] * sc[39]; + + // reaction 306: OH + P-C3H4 <=> C3H3 + H2O + qf[316] = sc[3] * sc[40]; + qr[316] = sc[5] * sc[39]; + + // reaction 307: CH3 + P-C3H4 <=> C3H3 + CH4 + qf[317] = sc[14] * sc[40]; + qr[317] = sc[25] * sc[39]; + + // reaction 308: HO2 + P-C3H4 <=> C3H3 + H2O2 + qf[318] = sc[7] * sc[40]; + qr[318] = sc[8] * sc[39]; + + // reaction 309: A-C3H4 + H <=> C3H3 + H2 + qf[319] = sc[0] * sc[41]; + qr[319] = sc[4] * sc[39]; + + // reaction 310: A-C3H4 + OH <=> C3H3 + H2O + qf[320] = sc[3] * sc[41]; + qr[320] = sc[5] * sc[39]; + + // reaction 311: A-C3H4 + CH3 <=> C3H3 + CH4 + qf[321] = sc[14] * sc[41]; + qr[321] = sc[25] * sc[39]; + + // reaction 312: A-C3H4 + HO2 <=> C3H3 + H2O2 + qf[322] = sc[7] * sc[41]; + qr[322] = sc[8] * sc[39]; + + // reaction 313: A-C3H4 + O <=> CH2CO + T-CH2 + qf[323] = sc[2] * sc[41]; + qr[323] = sc[13] * sc[18]; + + // reaction 314: O + P-C3H4 <=> CH3 + HCCO + qf[324] = sc[2] * sc[40]; + qr[324] = sc[14] * sc[16]; + + // reaction 315: O + P-C3H4 <=> C2H4 + CO + qf[325] = sc[2] * sc[40]; + qr[325] = sc[9] * sc[28]; + + // reaction 316: A-C3H4 + C2H <=> C2H2 + C3H3 + qf[326] = sc[17] * sc[41]; + qr[326] = sc[19] * sc[39]; + + // reaction 317: C2H + P-C3H4 <=> C2H2 + C3H3 + qf[327] = sc[17] * sc[40]; + qr[327] = sc[19] * sc[39]; + + // reaction 318: OH + P-C3H4 <=> CH3 + HCCOH + qf[328] = sc[3] * sc[40]; + qr[328] = sc[14] * sc[30]; + + // reaction 319: OH + P-C3H4 <=> CH2CO + CH3 + qf[329] = sc[3] * sc[40]; + qr[329] = sc[14] * sc[18]; + + // reaction 320: OH + P-C3H4 <=> C2H5 + CO + qf[330] = sc[3] * sc[40]; + qr[330] = sc[9] * sc[29]; + + // reaction 321: C2H3CHO + H => C2H3 + CO + H2 + qf[331] = sc[0] * sc[44]; + qr[331] = 0.0; + + // reaction 322: C2H3CHO + O => C2H3 + CO + OH + qf[332] = sc[2] * sc[44]; + qr[332] = 0.0; + + // reaction 323: C2H3CHO + OH => C2H3 + CO + H2O + qf[333] = sc[3] * sc[44]; + qr[333] = 0.0; + + // reaction 324: C2H3CHO + HO2 => C2H3 + CO + H2O2 + qf[334] = sc[7] * sc[44]; + qr[334] = 0.0; + + // reaction 325: C2H3CHO + CH3 => C2H3 + CH4 + CO + qf[335] = sc[14] * sc[44]; + qr[335] = 0.0; + + // reaction 326: A-C3H5 <=> T-C3H5 + qf[336] = sc[45]; + qr[336] = sc[52]; + + // reaction 327: A-C3H5 <=> S-C3H5 + qf[337] = sc[45]; + qr[337] = sc[42]; + + // reaction 328: T-C3H5 <=> S-C3H5 + qf[338] = sc[52]; + qr[338] = sc[42]; + + // reaction 329: A-C3H5 + H <=> A-C3H4 + H2 + qf[339] = sc[0] * sc[45]; + qr[339] = sc[4] * sc[41]; + + // reaction 330: A-C3H5 + OH <=> A-C3H4 + H2O + qf[340] = sc[3] * sc[45]; + qr[340] = sc[5] * sc[41]; + + // reaction 331: A-C3H5 + CH3 <=> A-C3H4 + CH4 + qf[341] = sc[14] * sc[45]; + qr[341] = sc[25] * sc[41]; + + // reaction 332: A-C3H5 + C2H3 <=> A-C3H4 + C2H4 + qf[342] = sc[27] * sc[45]; + qr[342] = sc[28] * sc[41]; + + // reaction 333: A-C3H5 + C2H5 <=> A-C3H4 + C2H6 + qf[343] = sc[29] * sc[45]; + qr[343] = sc[36] * sc[41]; + + // reaction 334: 2 A-C3H5 <=> A-C3H4 + C3H6 + qf[344] = (sc[45] * sc[45]); + qr[344] = sc[38] * sc[41]; + + // reaction 335: A-C3H5 + O2 <=> A-C3H4 + HO2 + qf[345] = sc[1] * sc[45]; + qr[345] = sc[7] * sc[41]; + + // reaction 336: A-C3H5 + O2 <=> C2H3CHO + OH + qf[346] = sc[1] * sc[45]; + qr[346] = sc[3] * sc[44]; + + // reaction 337: A-C3H5 + O2 => C2H2 + CH2O + OH + qf[347] = sc[1] * sc[45]; + qr[347] = 0.0; + + // reaction 338: A-C3H5 + O2 <=> CH2CHO + CH2O + qf[348] = sc[1] * sc[45]; + qr[348] = sc[15] * sc[31]; + + // reaction 339: A-C3H5 + O <=> C3H5O + qf[349] = sc[2] * sc[45]; + qr[349] = sc[53]; + + // reaction 340: A-C3H5 + OH <=> C2H3CHO + H2 + qf[350] = sc[3] * sc[45]; + qr[350] = sc[4] * sc[44]; + + // reaction 341: A-C3H5 + HCO <=> C3H6 + CO + qf[351] = sc[10] * sc[45]; + qr[351] = sc[9] * sc[38]; + + // reaction 342: A-C3H5 + HO2 <=> C3H6 + O2 + qf[352] = sc[7] * sc[45]; + qr[352] = sc[1] * sc[38]; + + // reaction 343: A-C3H5 + HO2 <=> C3H5O + OH + qf[353] = sc[7] * sc[45]; + qr[353] = sc[3] * sc[53]; + + // reaction 344: A-C3H5 + CH3O2 <=> C3H5O + CH3O + qf[354] = sc[26] * sc[45]; + qr[354] = sc[24] * sc[53]; + + // reaction 345: H + T-C3H5 <=> H2 + P-C3H4 + qf[355] = sc[0] * sc[52]; + qr[355] = sc[4] * sc[40]; + + // reaction 346: O + T-C3H5 <=> CH2CO + CH3 + qf[356] = sc[2] * sc[52]; + qr[356] = sc[14] * sc[18]; + + // reaction 347: OH + T-C3H5 => CH2CO + CH3 + H + qf[357] = sc[3] * sc[52]; + qr[357] = 0.0; + + // reaction 348: HO2 + T-C3H5 <=> CH2CO + CH3 + OH + qf[358] = sc[7] * sc[52]; + qr[358] = sc[3] * sc[14] * sc[18]; + + // reaction 349: HCO + T-C3H5 <=> C3H6 + CO + qf[359] = sc[10] * sc[52]; + qr[359] = sc[9] * sc[38]; + + // reaction 350: CH3 + T-C3H5 <=> CH4 + P-C3H4 + qf[360] = sc[14] * sc[52]; + qr[360] = sc[25] * sc[40]; + + // reaction 351: H + S-C3H5 <=> H2 + P-C3H4 + qf[361] = sc[0] * sc[42]; + qr[361] = sc[4] * sc[40]; + + // reaction 352: O + S-C3H5 <=> C2H4 + HCO + qf[362] = sc[2] * sc[42]; + qr[362] = sc[10] * sc[28]; + + // reaction 353: OH + S-C3H5 => C2H4 + H + HCO + qf[363] = sc[3] * sc[42]; + qr[363] = 0.0; + + // reaction 354: HO2 + S-C3H5 <=> C2H4 + HCO + OH + qf[364] = sc[7] * sc[42]; + qr[364] = sc[3] * sc[10] * sc[28]; + + // reaction 355: HCO + S-C3H5 <=> C3H6 + CO + qf[365] = sc[10] * sc[42]; + qr[365] = sc[9] * sc[38]; + + // reaction 356: CH3 + S-C3H5 <=> CH4 + P-C3H4 + qf[366] = sc[14] * sc[42]; + qr[366] = sc[25] * sc[40]; + + // reaction 357: O2 + T-C3H5 <=> HO2 + P-C3H4 + qf[367] = sc[1] * sc[52]; + qr[367] = sc[7] * sc[40]; + + // reaction 358: O2 + S-C3H5 <=> HO2 + P-C3H4 + qf[368] = sc[1] * sc[42]; + qr[368] = sc[7] * sc[40]; + + // reaction 359: O2 + T-C3H5 => CH2CO + CH3 + O + qf[369] = sc[1] * sc[52]; + qr[369] = 0.0; + + // reaction 360: O2 + S-C3H5 => C2H3CHO + H + O + qf[370] = sc[1] * sc[42]; + qr[370] = 0.0; + + // reaction 361: O2 + T-C3H5 => CH2O + CH3 + CO + qf[371] = sc[1] * sc[52]; + qr[371] = 0.0; + + // reaction 362: O2 + S-C3H5 <=> CH3CHO + HCO + qf[372] = sc[1] * sc[42]; + qr[372] = sc[10] * sc[32]; + + // reaction 363: O2 + T-C3H5 <=> A-C3H4 + HO2 + qf[373] = sc[1] * sc[52]; + qr[373] = sc[7] * sc[41]; + + // reaction 364: C3H5O + O2 => C2H3CHO + HO2 + qf[374] = sc[1] * sc[53]; + qr[374] = 0.0; + + // reaction 365: C3H5O <=> C2H3CHO + H + qf[375] = sc[53]; + qr[375] = sc[0] * sc[44]; + + // reaction 366: C3H5O => C2H3 + CH2O + qf[376] = sc[53]; + qr[376] = 0.0; + + // reaction 367: C3H6 + H <=> C2H4 + CH3 + qf[377] = sc[0] * sc[38]; + qr[377] = sc[14] * sc[28]; + + // reaction 368: C3H6 + O <=> CH2CHO + CH3 + qf[378] = sc[2] * sc[38]; + qr[378] = sc[14] * sc[31]; + + // reaction 369: C3H6 + O <=> C2H5 + HCO + qf[379] = sc[2] * sc[38]; + qr[379] = sc[10] * sc[29]; + + // reaction 370: C3H6 + H <=> A-C3H5 + H2 + qf[380] = sc[0] * sc[38]; + qr[380] = sc[4] * sc[45]; + + // reaction 371: C3H6 + O <=> A-C3H5 + OH + qf[381] = sc[2] * sc[38]; + qr[381] = sc[3] * sc[45]; + + // reaction 372: C3H6 + OH <=> A-C3H5 + H2O + qf[382] = sc[3] * sc[38]; + qr[382] = sc[5] * sc[45]; + + // reaction 373: C3H6 + HO2 <=> A-C3H5 + H2O2 + qf[383] = sc[7] * sc[38]; + qr[383] = sc[8] * sc[45]; + + // reaction 374: C3H6 + CH3 <=> A-C3H5 + CH4 + qf[384] = sc[14] * sc[38]; + qr[384] = sc[25] * sc[45]; + + // reaction 375: C3H6 + H <=> H2 + T-C3H5 + qf[385] = sc[0] * sc[38]; + qr[385] = sc[4] * sc[52]; + + // reaction 376: C3H6 + O <=> OH + T-C3H5 + qf[386] = sc[2] * sc[38]; + qr[386] = sc[3] * sc[52]; + + // reaction 377: C3H6 + OH <=> H2O + T-C3H5 + qf[387] = sc[3] * sc[38]; + qr[387] = sc[5] * sc[52]; + + // reaction 378: C3H6 + CH3 <=> CH4 + T-C3H5 + qf[388] = sc[14] * sc[38]; + qr[388] = sc[25] * sc[52]; + + // reaction 379: C3H6 + H <=> H2 + S-C3H5 + qf[389] = sc[0] * sc[38]; + qr[389] = sc[4] * sc[42]; + + // reaction 380: C3H6 + O <=> OH + S-C3H5 + qf[390] = sc[2] * sc[38]; + qr[390] = sc[3] * sc[42]; + + // reaction 381: C3H6 + OH <=> H2O + S-C3H5 + qf[391] = sc[3] * sc[38]; + qr[391] = sc[5] * sc[42]; + + // reaction 382: C3H6 + CH3 <=> CH4 + S-C3H5 + qf[392] = sc[14] * sc[38]; + qr[392] = sc[25] * sc[42]; + + // reaction 383: C4H + O2 <=> C2H + 2 CO + qf[393] = sc[1] * sc[54]; + qr[393] = (sc[9] * sc[9]) * sc[17]; + + // reaction 384: C4H + H <=> C4H2 + qf[394] = sc[0] * sc[54]; + qr[394] = sc[50]; + + // reaction 385: C4H2 + H <=> C4H + H2 + qf[395] = sc[0] * sc[50]; + qr[395] = sc[4] * sc[54]; + + // reaction 386: C4H2 + H2 <=> C4H4 + qf[396] = sc[4] * sc[50]; + qr[396] = sc[47]; + + // reaction 387: 2 C4H2 => C8H2 + 2 H + qf[397] = (sc[50] * sc[50]); + qr[397] = 0.0; + + // reaction 388: 2 C4H2 <=> C8H2 + H2 + qf[398] = (sc[50] * sc[50]); + qr[398] = sc[4] * sc[55]; + + // reaction 389: C4H2 + O2 <=> 2 HCCO + qf[399] = sc[1] * sc[50]; + qr[399] = (sc[16] * sc[16]); + + // reaction 390: C4H2 + O <=> C3H2 + CO + qf[400] = sc[2] * sc[50]; + qr[400] = sc[9] * sc[48]; + + // reaction 392: C4H2 + H <=> N-C4H3 + qf[401] = sc[0] * sc[50]; + qr[401] = sc[43]; + + // reaction 393: C4H2 + OH <=> C4H + H2O + qf[402] = sc[3] * sc[50]; + qr[402] = sc[5] * sc[54]; + + // reaction 394: C4H2 + OH <=> C3H3 + CO + qf[403] = sc[3] * sc[50]; + qr[403] = sc[9] * sc[39]; + + // reaction 395: N-C4H3 <=> I-C4H3 + qf[404] = sc[43]; + qr[404] = sc[51]; + + // reaction 396: H + N-C4H3 <=> H + I-C4H3 + qf[405] = sc[0] * sc[43]; + qr[405] = sc[0] * sc[51]; + + // reaction 397: H + N-C4H3 <=> C4H4 + qf[406] = sc[0] * sc[43]; + qr[406] = sc[47]; + + // reaction 398: H + I-C4H3 <=> C4H4 + qf[407] = sc[0] * sc[51]; + qr[407] = sc[47]; + + // reaction 399: H + N-C4H3 <=> 2 C2H2 + qf[408] = sc[0] * sc[43]; + qr[408] = (sc[19] * sc[19]); + + // reaction 400: H + I-C4H3 <=> 2 C2H2 + qf[409] = sc[0] * sc[51]; + qr[409] = (sc[19] * sc[19]); + + // reaction 401: H + N-C4H3 <=> C4H2 + H2 + qf[410] = sc[0] * sc[43]; + qr[410] = sc[4] * sc[50]; + + // reaction 402: H + I-C4H3 <=> C4H2 + H2 + qf[411] = sc[0] * sc[51]; + qr[411] = sc[4] * sc[50]; + + // reaction 403: N-C4H3 + OH <=> C4H2 + H2O + qf[412] = sc[3] * sc[43]; + qr[412] = sc[5] * sc[50]; + + // reaction 404: I-C4H3 + OH <=> C4H2 + H2O + qf[413] = sc[3] * sc[51]; + qr[413] = sc[5] * sc[50]; + + // reaction 405: N-C4H3 + O2 <=> C4H2 + HO2 + qf[414] = sc[1] * sc[43]; + qr[414] = sc[7] * sc[50]; + + // reaction 406: I-C4H3 + O2 <=> C4H2 + HO2 + qf[415] = sc[1] * sc[51]; + qr[415] = sc[7] * sc[50]; + + // reaction 407: I-C4H3 + O <=> C2H + CH2CO + qf[416] = sc[2] * sc[51]; + qr[416] = sc[17] * sc[18]; + + // reaction 408: I-C4H3 + O2 <=> CH2CO + HCCO + qf[417] = sc[1] * sc[51]; + qr[417] = sc[16] * sc[18]; + + // reaction 409: I-C4H3 + O2 <=> C2H2 + CO + HCO + qf[418] = sc[1] * sc[51]; + qr[418] = sc[9] * sc[10] * sc[19]; + + // reaction 410: C4H4 + H <=> H2 + N-C4H3 + qf[419] = sc[0] * sc[47]; + qr[419] = sc[4] * sc[43]; + + // reaction 411: C4H4 + H <=> H2 + I-C4H3 + qf[420] = sc[0] * sc[47]; + qr[420] = sc[4] * sc[51]; + + // reaction 412: C4H4 + OH <=> H2O + N-C4H3 + qf[421] = sc[3] * sc[47]; + qr[421] = sc[5] * sc[43]; + + // reaction 413: C4H4 + OH <=> H2O + I-C4H3 + qf[422] = sc[3] * sc[47]; + qr[422] = sc[5] * sc[51]; + + // reaction 414: C4H4 + CH3 <=> CH4 + N-C4H3 + qf[423] = sc[14] * sc[47]; + qr[423] = sc[25] * sc[43]; + + // reaction 415: C4H4 + CH3 <=> CH4 + I-C4H3 + qf[424] = sc[14] * sc[47]; + qr[424] = sc[25] * sc[51]; + + // reaction 416: C4H4 + O <=> A-C3H4 + CO + qf[425] = sc[2] * sc[47]; + qr[425] = sc[9] * sc[41]; + + // reaction 417: C4H4 + O <=> C3H2 + CH2O + qf[426] = sc[2] * sc[47]; + qr[426] = sc[15] * sc[48]; + + // reaction 418: C4H4 + O <=> C3H3 + HCO + qf[427] = sc[2] * sc[47]; + qr[427] = sc[10] * sc[39]; + + // reaction 419: C2H + C4H2 <=> C6H2 + H + qf[428] = sc[17] * sc[50]; + qr[428] = sc[0] * sc[56]; + + // reaction 420: C2H2 + C4H <=> C6H2 + H + qf[429] = sc[19] * sc[54]; + qr[429] = sc[0] * sc[56]; + + // reaction 421: C2H + C6H2 <=> C8H2 + H + qf[430] = sc[17] * sc[56]; + qr[430] = sc[0] * sc[55]; + + // reaction 422: C4H + C4H2 <=> C8H2 + H + qf[431] = sc[50] * sc[54]; + qr[431] = sc[0] * sc[55]; + + // reaction 423: C2H4 + H2C2 <=> C4H6 + qf[432] = sc[28] * sc[33]; + qr[432] = sc[57]; + + // reaction 424: C2H2 + H2C2 <=> C4H4 + qf[433] = sc[19] * sc[33]; + qr[433] = sc[47]; + + // reaction 425: C2H2 + C2H3 <=> N-C4H5 + qf[434] = sc[19] * sc[27]; + qr[434] = sc[58]; + + // reaction 426: 2 C2H3 <=> C4H6 + qf[435] = (sc[27] * sc[27]); + qr[435] = sc[57]; + + // reaction 427: 2 C2H3 <=> H + I-C4H5 + qf[436] = (sc[27] * sc[27]); + qr[436] = sc[0] * sc[59]; + + // reaction 428: 2 C2H3 <=> H + N-C4H5 + qf[437] = (sc[27] * sc[27]); + qr[437] = sc[0] * sc[58]; + + // reaction 429: 2 C2H3 <=> C2H2 + C2H4 + qf[438] = (sc[27] * sc[27]); + qr[438] = sc[19] * sc[28]; + + // reaction 431: C2H3 + C3H6 <=> C4H6 + CH3 + qf[439] = sc[27] * sc[38]; + qr[439] = sc[14] * sc[57]; + + // reaction 432: C4H6 <=> H + I-C4H5 + qf[440] = sc[57]; + qr[440] = sc[0] * sc[59]; + + // reaction 433: C4H6 <=> H + N-C4H5 + qf[441] = sc[57]; + qr[441] = sc[0] * sc[58]; + + // reaction 434: C4H6 <=> C4H4 + H2 + qf[442] = sc[57]; + qr[442] = sc[4] * sc[47]; + + // reaction 435: CH3 + P-C3H4 <=> C4H6 + H + qf[443] = sc[14] * sc[40]; + qr[443] = sc[0] * sc[57]; + + // reaction 436: A-C3H4 + CH3 <=> C4H6 + H + qf[444] = sc[14] * sc[41]; + qr[444] = sc[0] * sc[57]; + + // reaction 437: C4H6 + H <=> H2 + N-C4H5 + qf[445] = sc[0] * sc[57]; + qr[445] = sc[4] * sc[58]; + + // reaction 438: C4H6 + H <=> H2 + I-C4H5 + qf[446] = sc[0] * sc[57]; + qr[446] = sc[4] * sc[59]; + + // reaction 439: N-C4H5 + OH <=> C4H6 + O + qf[447] = sc[3] * sc[58]; + qr[447] = sc[2] * sc[57]; + + // reaction 440: C4H6 + O <=> I-C4H5 + OH + qf[448] = sc[2] * sc[57]; + qr[448] = sc[3] * sc[59]; + + // reaction 441: C4H6 + OH <=> H2O + N-C4H5 + qf[449] = sc[3] * sc[57]; + qr[449] = sc[5] * sc[58]; + + // reaction 442: C4H6 + OH <=> H2O + I-C4H5 + qf[450] = sc[3] * sc[57]; + qr[450] = sc[5] * sc[59]; + + // reaction 443: C4H6 + CH3 <=> CH4 + N-C4H5 + qf[451] = sc[14] * sc[57]; + qr[451] = sc[25] * sc[58]; + + // reaction 444: C4H6 + CH3 <=> CH4 + I-C4H5 + qf[452] = sc[14] * sc[57]; + qr[452] = sc[25] * sc[59]; + + // reaction 445: C2H3 + C4H6 <=> C2H4 + N-C4H5 + qf[453] = sc[27] * sc[57]; + qr[453] = sc[28] * sc[58]; + + // reaction 446: C2H3 + C4H6 <=> C2H4 + I-C4H5 + qf[454] = sc[27] * sc[57]; + qr[454] = sc[28] * sc[59]; + + // reaction 447: C4H6 + O => A-C3H5 + CO + H + qf[455] = sc[2] * sc[57]; + qr[455] = 0.0; + + // reaction 448: C4H6 + O <=> CH2O + P-C3H4 + qf[456] = sc[2] * sc[57]; + qr[456] = sc[15] * sc[40]; + + // reaction 449: C4H6 + O <=> A-C3H5 + HCO + qf[457] = sc[2] * sc[57]; + qr[457] = sc[10] * sc[45]; + + // reaction 450: C4H6 + OH <=> A-C3H5 + CH2O + qf[458] = sc[3] * sc[57]; + qr[458] = sc[15] * sc[45]; + + // reaction 451: C4H4 + H <=> N-C4H5 + qf[459] = sc[0] * sc[47]; + qr[459] = sc[58]; + + // reaction 452: C4H4 + H <=> I-C4H5 + qf[460] = sc[0] * sc[47]; + qr[460] = sc[59]; + + // reaction 453: N-C4H5 <=> I-C4H5 + qf[461] = sc[58]; + qr[461] = sc[59]; + + // reaction 454: H + N-C4H5 <=> H + I-C4H5 + qf[462] = sc[0] * sc[58]; + qr[462] = sc[0] * sc[59]; + + // reaction 455: H + N-C4H5 <=> C4H4 + H2 + qf[463] = sc[0] * sc[58]; + qr[463] = sc[4] * sc[47]; + + // reaction 456: N-C4H5 + OH <=> C4H4 + H2O + qf[464] = sc[3] * sc[58]; + qr[464] = sc[5] * sc[47]; + + // reaction 457: HCO + N-C4H5 <=> C4H6 + CO + qf[465] = sc[10] * sc[58]; + qr[465] = sc[9] * sc[57]; + + // reaction 458: H2O2 + N-C4H5 <=> C4H6 + HO2 + qf[466] = sc[8] * sc[58]; + qr[466] = sc[7] * sc[57]; + + // reaction 459: HO2 + N-C4H5 <=> C4H6 + O2 + qf[467] = sc[7] * sc[58]; + qr[467] = sc[1] * sc[57]; + + // reaction 460: N-C4H5 + O <=> A-C3H5 + CO + qf[468] = sc[2] * sc[58]; + qr[468] = sc[9] * sc[45]; + + // reaction 461: N-C4H5 + O2 <=> C4H4 + HO2 + qf[469] = sc[1] * sc[58]; + qr[469] = sc[7] * sc[47]; + + // reaction 462: N-C4H5 + O2 => A-C3H5 + CO + O + qf[470] = sc[1] * sc[58]; + qr[470] = 0.0; + + // reaction 463: N-C4H5 + O2 <=> C2H3CHO + HCO + qf[471] = sc[1] * sc[58]; + qr[471] = sc[10] * sc[44]; + + // reaction 464: H + I-C4H5 <=> C4H4 + H2 + qf[472] = sc[0] * sc[59]; + qr[472] = sc[4] * sc[47]; + + // reaction 465: H + I-C4H5 <=> C3H3 + CH3 + qf[473] = sc[0] * sc[59]; + qr[473] = sc[14] * sc[39]; + + // reaction 466: I-C4H5 + OH <=> C4H4 + H2O + qf[474] = sc[3] * sc[59]; + qr[474] = sc[5] * sc[47]; + + // reaction 467: HCO + I-C4H5 <=> C4H6 + CO + qf[475] = sc[10] * sc[59]; + qr[475] = sc[9] * sc[57]; + + // reaction 468: HO2 + I-C4H5 <=> C4H6 + O2 + qf[476] = sc[7] * sc[59]; + qr[476] = sc[1] * sc[57]; + + // reaction 469: H2O2 + I-C4H5 <=> C4H6 + HO2 + qf[477] = sc[8] * sc[59]; + qr[477] = sc[7] * sc[57]; + + // reaction 470: I-C4H5 + O2 <=> CH2CHO + CH2CO + qf[478] = sc[1] * sc[59]; + qr[478] = sc[18] * sc[31]; + + // reaction 471: I-C4H5 + O <=> C3H3 + CH2O + qf[479] = sc[2] * sc[59]; + qr[479] = sc[15] * sc[39]; + + // reaction 472: C2H3 + N-C4H5 <=> A1 + H2 + qf[480] = sc[27] * sc[58]; + qr[480] = sc[4] * sc[60]; + + // reaction 473: N-C7H16 => C2H5 + C5H11 + qf[481] = sc[61]; + qr[481] = 0.0; + + // reaction 474: N-C7H16 => N-C3H7 + P-C4H9 + qf[482] = sc[61]; + qr[482] = 0.0; + + // reaction 475: H + N-C7H16 => C7H15 + H2 + qf[483] = sc[0] * sc[61]; + qr[483] = 0.0; + + // reaction 476: N-C7H16 + O => C7H15 + OH + qf[484] = sc[2] * sc[61]; + qr[484] = 0.0; + + // reaction 477: N-C7H16 + OH => C7H15 + H2O + qf[485] = sc[3] * sc[61]; + qr[485] = 0.0; + + // reaction 478: N-C7H16 + O2 => C7H15 + HO2 + qf[486] = sc[1] * sc[61]; + qr[486] = 0.0; + + // reaction 479: HO2 + N-C7H16 => C7H15 + H2O2 + qf[487] = sc[7] * sc[61]; + qr[487] = 0.0; + + // reaction 480: C7H15 + H => N-C7H16 + qf[488] = sc[0] * sc[64]; + qr[488] = 0.0; + + // reaction 481: C7H15 + HO2 => N-C7H16 + O2 + qf[489] = sc[7] * sc[64]; + qr[489] = 0.0; + + // reaction 482: C7H15 => C2H4 + C5H11 + qf[490] = sc[64]; + qr[490] = 0.0; + + // reaction 483: C7H15 => C3H6 + P-C4H9 + qf[491] = sc[64]; + qr[491] = 0.0; + + // reaction 484: C7H15 => N-C3H7 + P-C4H8 + qf[492] = sc[64]; + qr[492] = 0.0; + + // reaction 485: C7H15 => C2H5 + C5H10 + qf[493] = sc[64]; + qr[493] = 0.0; + + // reaction 486: C7H15 => C7H14 + H + qf[494] = sc[64]; + qr[494] = 0.0; + + // reaction 487: C7H14 + H => C7H15 + qf[495] = sc[0] * sc[67]; + qr[495] = 0.0; + + // reaction 488: C7H15 + HO2 => C7H15O + OH + qf[496] = sc[7] * sc[64]; + qr[496] = 0.0; + + // reaction 489: C7H15 + CH3O2 => C7H15O + CH3O + qf[497] = sc[26] * sc[64]; + qr[497] = 0.0; + + // reaction 490: C7H15O => C3H7CHO + N-C3H7 + qf[498] = sc[68]; + qr[498] = 0.0; + + // reaction 491: C7H15O => C2H5 + HCO + P-C4H9 + qf[499] = sc[68]; + qr[499] = 0.0; + + // reaction 492: C7H15O => C5H11 + CH3CHO + qf[500] = sc[68]; + qr[500] = 0.0; + + // reaction 493: C7H14 => C4H7 + N-C3H7 + qf[501] = sc[67]; + qr[501] = 0.0; + + // reaction 494: C7H14 => A-C3H5 + P-C4H9 + qf[502] = sc[67]; + qr[502] = 0.0; + + // reaction 495: C7H14 + H <=> C7H13 + H2 + qf[503] = sc[0] * sc[67]; + qr[503] = sc[4] * sc[71]; + + // reaction 496: C7H14 + OH => C7H13 + H2O + qf[504] = sc[3] * sc[67]; + qr[504] = 0.0; + + // reaction 497: C7H14 + OH => C5H11 + CH3CHO + qf[505] = sc[3] * sc[67]; + qr[505] = 0.0; + + // reaction 498: C7H14 + OH => C2H5 + HCO + P-C4H9 + qf[506] = sc[3] * sc[67]; + qr[506] = 0.0; + + // reaction 499: C7H13 => A-C3H5 + P-C4H8 + qf[507] = sc[71]; + qr[507] = 0.0; + + // reaction 500: C7H13 => C3H6 + C4H7 + qf[508] = sc[71]; + qr[508] = 0.0; + + // reaction 501: C5H11 => C2H4 + N-C3H7 + qf[509] = sc[62]; + qr[509] = 0.0; + + // reaction 502: C5H11 => C5H10 + H + qf[510] = sc[62]; + qr[510] = 0.0; + + // reaction 503: C5H10 + H => C5H11 + qf[511] = sc[0] * sc[66]; + qr[511] = 0.0; + + // reaction 504: C5H11 => C2H5 + C3H6 + qf[512] = sc[62]; + qr[512] = 0.0; + + // reaction 505: C5H10 => A-C3H5 + C2H5 + qf[513] = sc[66]; + qr[513] = 0.0; + + // reaction 506: C5H10 + H => C5H9 + H2 + qf[514] = sc[0] * sc[66]; + qr[514] = 0.0; + + // reaction 507: C5H10 + O => C5H9 + OH + qf[515] = sc[2] * sc[66]; + qr[515] = 0.0; + + // reaction 508: C5H10 + OH => C5H9 + H2O + qf[516] = sc[3] * sc[66]; + qr[516] = 0.0; + + // reaction 509: C5H9 => A-C3H5 + C2H4 + qf[517] = sc[72]; + qr[517] = 0.0; + + // reaction 510: C5H9 => C4H6 + CH3 + qf[518] = sc[72]; + qr[518] = 0.0; + + // reaction 511: P-C4H9 => H + P-C4H8 + qf[519] = sc[63]; + qr[519] = 0.0; + + // reaction 512: H + P-C4H8 => P-C4H9 + qf[520] = sc[0] * sc[65]; + qr[520] = 0.0; + + // reaction 513: P-C4H9 => C2H4 + C2H5 + qf[521] = sc[63]; + qr[521] = 0.0; + + // reaction 514: P-C4H9 => C3H6 + CH3 + qf[522] = sc[63]; + qr[522] = 0.0; + + // reaction 515: P-C4H8 => A-C3H5 + CH3 + qf[523] = sc[65]; + qr[523] = 0.0; + + // reaction 516: H + P-C4H8 => C4H7 + H2 + qf[524] = sc[0] * sc[65]; + qr[524] = 0.0; + + // reaction 517: OH + P-C4H8 => C4H7 + H2O + qf[525] = sc[3] * sc[65]; + qr[525] = 0.0; + + // reaction 518: O2 + P-C4H8 => C4H7 + HO2 + qf[526] = sc[1] * sc[65]; + qr[526] = 0.0; + + // reaction 519: HO2 + P-C4H8 => C4H7 + H2O2 + qf[527] = sc[7] * sc[65]; + qr[527] = 0.0; + + // reaction 520: CH3 + P-C4H8 => C4H7 + CH4 + qf[528] = sc[14] * sc[65]; + qr[528] = 0.0; + + // reaction 521: C4H7 + H => P-C4H8 + qf[529] = sc[0] * sc[70]; + qr[529] = 0.0; + + // reaction 522: C4H7 + HO2 => O2 + P-C4H8 + qf[530] = sc[7] * sc[70]; + qr[530] = 0.0; + + // reaction 523: O + P-C4H8 => C2H4 + CH3CHO + qf[531] = sc[2] * sc[65]; + qr[531] = 0.0; + + // reaction 524: O + P-C4H8 => C2H5 + CH3 + CO + qf[532] = sc[2] * sc[65]; + qr[532] = 0.0; + + // reaction 525: O + P-C4H8 => C3H6 + CH2O + qf[533] = sc[2] * sc[65]; + qr[533] = 0.0; + + // reaction 526: O + P-C4H8 => C2H5 + HCO + T-CH2 + qf[534] = sc[2] * sc[65]; + qr[534] = 0.0; + + // reaction 527: OH + P-C4H8 => CH2O + N-C3H7 + qf[535] = sc[3] * sc[65]; + qr[535] = 0.0; + + // reaction 528: OH + P-C4H8 => C2H6 + CH3 + CO + qf[536] = sc[3] * sc[65]; + qr[536] = 0.0; + + // reaction 529: OH + P-C4H8 => C2H5 + CH3 + HCO + qf[537] = sc[3] * sc[65]; + qr[537] = 0.0; + + // reaction 530: OH + P-C4H8 => C2H5 + CH3CHO + qf[538] = sc[3] * sc[65]; + qr[538] = 0.0; + + // reaction 531: C3H7CHO + H => CO + H2 + N-C3H7 + qf[539] = sc[0] * sc[69]; + qr[539] = 0.0; + + // reaction 532: C3H7CHO + OH => CO + H2O + N-C3H7 + qf[540] = sc[3] * sc[69]; + qr[540] = 0.0; + + // reaction 533: C3H7CHO + O2 => CO + HO2 + N-C3H7 + qf[541] = sc[1] * sc[69]; + qr[541] = 0.0; + + // reaction 534: C3H7CHO + CH3 => CH4 + CO + N-C3H7 + qf[542] = sc[14] * sc[69]; + qr[542] = 0.0; + + // reaction 535: C3H7CHO + HO2 => CO + H2O2 + N-C3H7 + qf[543] = sc[7] * sc[69]; + qr[543] = 0.0; + + // reaction 536: C4H7 <=> C4H6 + H + qf[544] = sc[70]; + qr[544] = sc[0] * sc[57]; + + // reaction 537: C2H3 + C2H4 <=> C4H7 + qf[545] = sc[27] * sc[28]; + qr[545] = sc[70]; + + // reaction 538: C4H7 + H => C4H6 + H2 + qf[546] = sc[0] * sc[70]; + qr[546] = 0.0; + + // reaction 539: C4H7 + O2 => C4H6 + HO2 + qf[547] = sc[1] * sc[70]; + qr[547] = 0.0; + + // reaction 540: C4H7 + CH3 => C4H6 + CH4 + qf[548] = sc[14] * sc[70]; + qr[548] = 0.0; + + // reaction 541: C2H5 + C4H7 => C2H6 + C4H6 + qf[549] = sc[29] * sc[70]; + qr[549] = 0.0; + + // reaction 542: A-C3H5 + C4H7 => C3H6 + C4H6 + qf[550] = sc[45] * sc[70]; + qr[550] = 0.0; + + // reaction 543: C4H7 + HO2 => C4H7O + OH + qf[551] = sc[7] * sc[70]; + qr[551] = 0.0; + + // reaction 544: C4H7 + CH3O2 => C4H7O + CH3O + qf[552] = sc[26] * sc[70]; + qr[552] = 0.0; + + // reaction 545: C4H7O => C2H3 + CH3CHO + qf[553] = sc[73]; + qr[553] = 0.0; + + // reaction 546: C4H7O => C2H3CHO + CH3 + qf[554] = sc[73]; + qr[554] = 0.0; + + // reaction 547: HO2 + N-C3H7 => N-C3H7O + OH + qf[555] = sc[7] * sc[35]; + qr[555] = 0.0; + + // reaction 548: CH3O2 + N-C3H7 => CH3O + N-C3H7O + qf[556] = sc[26] * sc[35]; + qr[556] = 0.0; + + // reaction 549: N-C3H7O => C2H5 + CH2O + qf[557] = sc[74]; + qr[557] = 0.0; + + // reaction 550: N-C3H7O => C2H5 + H + HCO + qf[558] = sc[74]; + qr[558] = 0.0; + + // reaction 551: C4H6 + O => C2H4 + CH2CO + qf[559] = sc[2] * sc[57]; + qr[559] = 0.0; + + // reaction 552: C4H6 + OH => C2H5 + CH2CO + qf[560] = sc[3] * sc[57]; + qr[560] = 0.0; + + // reaction 553: C4H6 + OH => C2H3 + CH3CHO + qf[561] = sc[3] * sc[57]; + qr[561] = 0.0; + + // reaction 554: I-C8H18 => CH3 + Y-C7H15 + qf[562] = sc[75]; + qr[562] = 0.0; + + // reaction 555: I-C8H18 => CH3 + I-C3H7 + I-C4H8 + qf[563] = sc[75]; + qr[563] = 0.0; + + // reaction 556: I-C8H18 => 2 T-C4H9 + qf[564] = sc[75]; + qr[564] = 0.0; + + // reaction 557: H + I-C8H18 => C-C8H17 + H2 + qf[565] = sc[0] * sc[75]; + qr[565] = 0.0; + + // reaction 558: I-C8H18 + O => C-C8H17 + OH + qf[566] = sc[2] * sc[75]; + qr[566] = 0.0; + + // reaction 559: I-C8H18 + OH => C-C8H17 + H2O + qf[567] = sc[3] * sc[75]; + qr[567] = 0.0; + + // reaction 560: I-C8H18 + O2 => C-C8H17 + HO2 + qf[568] = sc[1] * sc[75]; + qr[568] = 0.0; + + // reaction 561: CH3 + I-C8H18 => C-C8H17 + CH4 + qf[569] = sc[14] * sc[75]; + qr[569] = 0.0; + + // reaction 562: HO2 + I-C8H18 => C-C8H17 + H2O2 + qf[570] = sc[7] * sc[75]; + qr[570] = 0.0; + + // reaction 563: CH3O2 + I-C8H18 => C-C8H17 + CH3O + OH + qf[571] = sc[26] * sc[75]; + qr[571] = 0.0; + + // reaction 564: C-C8H17 => I-C4H8 + T-C4H9 + qf[572] = sc[80]; + qr[572] = 0.0; + + // reaction 565: C-C8H17 => CH3 + Y-C7H14 + qf[573] = sc[80]; + qr[573] = 0.0; + + // reaction 566: C-C8H17 => C3H6 + CH3 + I-C4H8 + qf[574] = sc[80]; + qr[574] = 0.0; + + // reaction 567: C-C8H17 + HO2 => D-C8H17O + OH + qf[575] = sc[7] * sc[80]; + qr[575] = 0.0; + + // reaction 568: C-C8H17 + CH3O2 => CH3O + D-C8H17O + qf[576] = sc[26] * sc[80]; + qr[576] = 0.0; + + // reaction 569: D-C8H17O => CH3 + CH3COCH3 + I-C4H8 + qf[577] = sc[82]; + qr[577] = 0.0; + + // reaction 570: D-C8H17O => HCO + I-C3H7 + T-C4H9 + qf[578] = sc[82]; + qr[578] = 0.0; + + // reaction 571: D-C8H17O => CH2O + Y-C7H15 + qf[579] = sc[82]; + qr[579] = 0.0; + + // reaction 572: H + Y-C7H14 => Y-C7H15 + qf[580] = sc[0] * sc[81]; + qr[580] = 0.0; + + // reaction 573: Y-C7H15 => H + Y-C7H14 + qf[581] = sc[76]; + qr[581] = 0.0; + + // reaction 574: Y-C7H15 => I-C3H7 + I-C4H8 + qf[582] = sc[76]; + qr[582] = 0.0; + + // reaction 575: Y-C7H15 => C3H6 + T-C4H9 + qf[583] = sc[76]; + qr[583] = 0.0; + + // reaction 576: Y-C7H14 => I-C3H7 + I-C4H7 + qf[584] = sc[81]; + qr[584] = 0.0; + + // reaction 577: Y-C7H14 => A-C3H5 + T-C4H9 + qf[585] = sc[81]; + qr[585] = 0.0; + + // reaction 578: H + Y-C7H14 => H2 + X-C7H13 + qf[586] = sc[0] * sc[81]; + qr[586] = 0.0; + + // reaction 579: H2 + X-C7H13 => H + Y-C7H14 + qf[587] = sc[4] * sc[85]; + qr[587] = 0.0; + + // reaction 580: OH + Y-C7H14 => H2O + X-C7H13 + qf[588] = sc[3] * sc[81]; + qr[588] = 0.0; + + // reaction 581: H2O + X-C7H13 => OH + Y-C7H14 + qf[589] = sc[5] * sc[85]; + qr[589] = 0.0; + + // reaction 582: HO2 + X-C7H13 => I-C3H5CHO + I-C3H7 + OH + qf[590] = sc[7] * sc[85]; + qr[590] = 0.0; + + // reaction 583: T-C4H9O => H + HCO + I-C3H7 + qf[591] = sc[87]; + qr[591] = 0.0; + + // reaction 584: T-C4H9O => CH2O + I-C3H7 + qf[592] = sc[87]; + qr[592] = 0.0; + + // reaction 585: T-C4H9O => CH3 + CH3COCH3 + qf[593] = sc[87]; + qr[593] = 0.0; + + // reaction 586: T-C4H9 => C3H6 + CH3 + qf[594] = sc[79]; + qr[594] = 0.0; + + // reaction 587: T-C4H9 => H + I-C4H8 + qf[595] = sc[79]; + qr[595] = 0.0; + + // reaction 588: H + I-C4H8 => T-C4H9 + qf[596] = sc[0] * sc[77]; + qr[596] = 0.0; + + // reaction 589: HO2 + T-C4H9 => OH + T-C4H9O + qf[597] = sc[7] * sc[79]; + qr[597] = 0.0; + + // reaction 590: CH3O2 + T-C4H9 => CH3O + T-C4H9O + qf[598] = sc[26] * sc[79]; + qr[598] = 0.0; + + // reaction 591: I-C4H8 => CH3 + T-C3H5 + qf[599] = sc[77]; + qr[599] = 0.0; + + // reaction 592: I-C4H8 <=> H + I-C4H7 + qf[600] = sc[77]; + qr[600] = sc[0] * sc[84]; + + // reaction 593: H + I-C4H8 => C3H6 + CH3 + qf[601] = sc[0] * sc[77]; + qr[601] = 0.0; + + // reaction 594: H + I-C4H8 <=> H2 + I-C4H7 + qf[602] = sc[0] * sc[77]; + qr[602] = sc[4] * sc[84]; + + // reaction 595: I-C4H8 + O => I-C4H7 + OH + qf[603] = sc[2] * sc[77]; + qr[603] = 0.0; + + // reaction 596: I-C4H8 + OH => H2O + I-C4H7 + qf[604] = sc[3] * sc[77]; + qr[604] = 0.0; + + // reaction 597: CH3 + I-C4H8 => CH4 + I-C4H7 + qf[605] = sc[14] * sc[77]; + qr[605] = 0.0; + + // reaction 598: HO2 + I-C4H8 => H2O2 + I-C4H7 + qf[606] = sc[7] * sc[77]; + qr[606] = 0.0; + + // reaction 599: CH3O2 + I-C4H8 => CH3O + I-C4H7 + OH + qf[607] = sc[26] * sc[77]; + qr[607] = 0.0; + + // reaction 600: I-C4H8 + O => HCO + I-C3H7 + qf[608] = sc[2] * sc[77]; + qr[608] = 0.0; + + // reaction 601: I-C4H8 + O => CH2CO + 2 CH3 + qf[609] = sc[2] * sc[77]; + qr[609] = 0.0; + + // reaction 602: I-C4H7O => CH2O + T-C3H5 + qf[610] = sc[88]; + qr[610] = 0.0; + + // reaction 603: I-C4H7O => H + I-C3H5CHO + qf[611] = sc[88]; + qr[611] = 0.0; + + // reaction 604: I-C4H7O + O2 => HO2 + I-C3H5CHO + qf[612] = sc[1] * sc[88]; + qr[612] = 0.0; + + // reaction 605: I-C4H7 => A-C3H4 + CH3 + qf[613] = sc[84]; + qr[613] = 0.0; + + // reaction 606: HO2 + I-C4H7 => I-C4H7O + OH + qf[614] = sc[7] * sc[84]; + qr[614] = 0.0; + + // reaction 607: I-C4H7 + O => I-C4H7O + qf[615] = sc[2] * sc[84]; + qr[615] = 0.0; + + // reaction 608: I-C4H7 + O2 => I-C3H5CHO + OH + qf[616] = sc[1] * sc[84]; + qr[616] = 0.0; + + // reaction 609: I-C4H7 + O2 => CH2CO + CH2O + CH3 + qf[617] = sc[1] * sc[84]; + qr[617] = 0.0; + + // reaction 610: I-C4H7 + O2 => A-C3H4 + CH2O + OH + qf[618] = sc[1] * sc[84]; + qr[618] = 0.0; + + // reaction 611: CH3O2 + I-C4H7 => CH3O + I-C4H7O + qf[619] = sc[26] * sc[84]; + qr[619] = 0.0; + + // reaction 612: H + I-C3H5CHO => CO + H2 + T-C3H5 + qf[620] = sc[0] * sc[86]; + qr[620] = 0.0; + + // reaction 613: I-C3H5CHO + O => CO + OH + T-C3H5 + qf[621] = sc[2] * sc[86]; + qr[621] = 0.0; + + // reaction 614: I-C3H5CHO + OH => CO + H2O + T-C3H5 + qf[622] = sc[3] * sc[86]; + qr[622] = 0.0; + + // reaction 615: HO2 + I-C3H5CHO => CO + H2O2 + T-C3H5 + qf[623] = sc[7] * sc[86]; + qr[623] = 0.0; + + // reaction 616: CH3 + I-C3H5CHO => CH4 + CO + T-C3H5 + qf[624] = sc[14] * sc[86]; + qr[624] = 0.0; + + // reaction 617: I-C3H7 => C2H4 + CH3 + qf[625] = sc[78]; + qr[625] = 0.0; + + // reaction 618: I-C3H7 => C3H6 + H + qf[626] = sc[78]; + qr[626] = 0.0; + + // reaction 619: C3H6 + H => I-C3H7 + qf[627] = sc[0] * sc[38]; + qr[627] = 0.0; + + // reaction 620: C2H4 + CH3 => I-C3H7 + qf[628] = sc[14] * sc[28]; + qr[628] = 0.0; + + // reaction 621: I-C3H7 + O2 => C3H6 + HO2 + qf[629] = sc[1] * sc[78]; + qr[629] = 0.0; + + // reaction 622: CH3COCH3 + H => CH2CO + CH3 + H2 + qf[630] = sc[0] * sc[83]; + qr[630] = 0.0; + + // reaction 623: CH3COCH3 + O => CH2CO + CH3 + OH + qf[631] = sc[2] * sc[83]; + qr[631] = 0.0; + + // reaction 624: CH3COCH3 + OH => CH2CO + CH3 + H2O + qf[632] = sc[3] * sc[83]; + qr[632] = 0.0; + + // reaction 625: CH3COCH3 + HO2 => CH2CO + CH3 + H2O2 + qf[633] = sc[7] * sc[83]; + qr[633] = 0.0; + + // reaction 626: C5H4CH2 + H <=> A1 + H + qf[634] = sc[0] * sc[89]; + qr[634] = sc[0] * sc[60]; + + // reaction 627: C2H2 + N-C4H5 <=> C5H4CH2 + H + qf[635] = sc[19] * sc[58]; + qr[635] = sc[0] * sc[89]; + + // reaction 628: C2H2 + I-C4H5 <=> C5H4CH2 + H + qf[636] = sc[19] * sc[59]; + qr[636] = sc[0] * sc[89]; + + // reaction 629: C5H4CH2 <=> A1 + qf[637] = sc[89]; + qr[637] = sc[60]; + + // reaction 630: C5H4CH2 <=> A1- + H + qf[638] = sc[89]; + qr[638] = sc[0] * sc[90]; + + // reaction 631: C2H2 + N-C4H3 <=> A1- + qf[639] = sc[19] * sc[43]; + qr[639] = sc[90]; + + // reaction 632: C2H2 + N-C4H5 <=> A1 + H + qf[640] = sc[19] * sc[58]; + qr[640] = sc[0] * sc[60]; + + // reaction 633: C2H2 + I-C4H5 <=> A1 + H + qf[641] = sc[19] * sc[59]; + qr[641] = sc[0] * sc[60]; + + // reaction 634: A-C3H5 + C3H3 => C5H4CH2 + 2 H + qf[642] = sc[39] * sc[45]; + qr[642] = 0.0; + + // reaction 635: 2 C3H3 <=> C5H4CH2 + qf[643] = (sc[39] * sc[39]); + qr[643] = sc[89]; + + // reaction 636: 2 C3H3 <=> A1 + qf[644] = (sc[39] * sc[39]); + qr[644] = sc[60]; + + // reaction 637: 2 C3H3 <=> A1- + H + qf[645] = (sc[39] * sc[39]); + qr[645] = sc[0] * sc[90]; + + // reaction 638: A1- + C2H2 <=> A1C2H2 + qf[646] = sc[19] * sc[90]; + qr[646] = sc[91]; + + // reaction 639: A1- + C2H3 <=> A1C2H3 + qf[647] = sc[27] * sc[90]; + qr[647] = sc[92]; + + // reaction 640: A1 + C2H3 <=> A1C2H3 + H + qf[648] = sc[27] * sc[60]; + qr[648] = sc[0] * sc[92]; + + // reaction 641: A1- + C2H4 <=> A1 + C2H3 + qf[649] = sc[28] * sc[90]; + qr[649] = sc[27] * sc[60]; + + // reaction 642: A1C2H <=> A1C2H* + H + qf[650] = sc[93]; + qr[650] = sc[0] * sc[94]; + + // reaction 643: A1C2H + H <=> A1C2H* + H2 + qf[651] = sc[0] * sc[93]; + qr[651] = sc[4] * sc[94]; + + // reaction 644: A1C2H + OH <=> A1C2H* + H2O + qf[652] = sc[3] * sc[93]; + qr[652] = sc[5] * sc[94]; + + // reaction 645: A1C2H2 <=> A1C2H3* + qf[653] = sc[91]; + qr[653] = sc[95]; + + // reaction 646: A1C2H2 <=> A1C2H + H + qf[654] = sc[91]; + qr[654] = sc[0] * sc[93]; + + // reaction 647: A1C2H2 + H <=> A1C2H + H2 + qf[655] = sc[0] * sc[91]; + qr[655] = sc[4] * sc[93]; + + // reaction 648: A1C2H2 + OH <=> A1C2H + H2O + qf[656] = sc[3] * sc[91]; + qr[656] = sc[5] * sc[93]; + + // reaction 649: A1C2H3 <=> A1C2H3* + H + qf[657] = sc[92]; + qr[657] = sc[0] * sc[95]; + + // reaction 650: A1C2H3 + H <=> A1C2H3* + H2 + qf[658] = sc[0] * sc[92]; + qr[658] = sc[4] * sc[95]; + + // reaction 651: A1C2H3 + OH <=> A1C2H3* + H2O + qf[659] = sc[3] * sc[92]; + qr[659] = sc[5] * sc[95]; + + // reaction 652: A1C2H3 <=> A1C2H2 + H + qf[660] = sc[92]; + qr[660] = sc[0] * sc[91]; + + // reaction 653: A1C2H3 + H <=> A1C2H2 + H2 + qf[661] = sc[0] * sc[92]; + qr[661] = sc[4] * sc[91]; + + // reaction 654: A1C2H3 + OH <=> A1C2H2 + H2O + qf[662] = sc[3] * sc[92]; + qr[662] = sc[5] * sc[91]; + + // reaction 655: A1C2H* + C2H2 <=> A2- + qf[663] = sc[19] * sc[94]; + qr[663] = sc[96]; + + // reaction 656: A1C2H3* + C2H2 <=> A2 + H + qf[664] = sc[19] * sc[95]; + qr[664] = sc[0] * sc[97]; + + // reaction 657: A1C2H2 + C2H2 <=> A2 + H + qf[665] = sc[19] * sc[91]; + qr[665] = sc[0] * sc[97]; + + // reaction 658: A1C2H + C2H3 <=> A2 + H + qf[666] = sc[27] * sc[93]; + qr[666] = sc[0] * sc[97]; + + // reaction 659: A1C2H* + C2H4 <=> A2 + H + qf[667] = sc[28] * sc[94]; + qr[667] = sc[0] * sc[97]; + + // reaction 660: A1- + C4H4 <=> A2 + H + qf[668] = sc[47] * sc[90]; + qr[668] = sc[0] * sc[97]; + + // reaction 661: A2 <=> A2- + H + qf[669] = sc[97]; + qr[669] = sc[0] * sc[96]; + + // reaction 662: A2 + H <=> A2- + H2 + qf[670] = sc[0] * sc[97]; + qr[670] = sc[4] * sc[96]; + + // reaction 663: A2 + OH <=> A2- + H2O + qf[671] = sc[3] * sc[97]; + qr[671] = sc[5] * sc[96]; + + // reaction 664: A2 <=> A2* + H + qf[672] = sc[97]; + qr[672] = sc[0] * sc[98]; + + // reaction 665: A2 + H <=> A2* + H2 + qf[673] = sc[0] * sc[97]; + qr[673] = sc[4] * sc[98]; + + // reaction 666: A2 + OH <=> A2* + H2O + qf[674] = sc[3] * sc[97]; + qr[674] = sc[5] * sc[98]; + + // reaction 667: A2- + C2H2 <=> A2C2H2A + qf[675] = sc[19] * sc[96]; + qr[675] = sc[99]; + + // reaction 668: A2* + C2H2 <=> A2C2H2B + qf[676] = sc[19] * sc[98]; + qr[676] = sc[100]; + + // reaction 669: A2- + C2H3 <=> A2C2H2A + H + qf[677] = sc[27] * sc[96]; + qr[677] = sc[0] * sc[99]; + + // reaction 670: A2* + C2H3 <=> A2C2H2B + H + qf[678] = sc[27] * sc[98]; + qr[678] = sc[0] * sc[100]; + + // reaction 671: A2 + C2H3 <=> A2C2H2A + H2 + qf[679] = sc[27] * sc[97]; + qr[679] = sc[4] * sc[99]; + + // reaction 672: A2 + C2H3 <=> A2C2H2B + H2 + qf[680] = sc[27] * sc[97]; + qr[680] = sc[4] * sc[100]; + + // reaction 673: A2- + C2H4 <=> A2C2H2A + H2 + qf[681] = sc[28] * sc[96]; + qr[681] = sc[4] * sc[99]; + + // reaction 674: A2* + C2H4 <=> A2C2H2B + H2 + qf[682] = sc[28] * sc[98]; + qr[682] = sc[4] * sc[100]; + + // reaction 675: A2C2H2A <=> A2C2HA + H + qf[683] = sc[99]; + qr[683] = sc[0] * sc[101]; + + // reaction 676: A2C2H2A + H <=> A2C2HA + H2 + qf[684] = sc[0] * sc[99]; + qr[684] = sc[4] * sc[101]; + + // reaction 677: A2C2H2A + OH <=> A2C2HA + H2O + qf[685] = sc[3] * sc[99]; + qr[685] = sc[5] * sc[101]; + + // reaction 678: A2C2H2B <=> A2C2HB + H + qf[686] = sc[100]; + qr[686] = sc[0] * sc[102]; + + // reaction 679: A2C2H2B + H <=> A2C2HB + H2 + qf[687] = sc[0] * sc[100]; + qr[687] = sc[4] * sc[102]; + + // reaction 680: A2C2H2B + OH <=> A2C2HB + H2O + qf[688] = sc[3] * sc[100]; + qr[688] = sc[5] * sc[102]; + + // reaction 681: A2C2HA <=> A2C2HA* + H + qf[689] = sc[101]; + qr[689] = sc[0] * sc[103]; + + // reaction 682: A2C2HA + H <=> A2C2HA* + H2 + qf[690] = sc[0] * sc[101]; + qr[690] = sc[4] * sc[103]; + + // reaction 683: A2C2HA + OH <=> A2C2HA* + H2O + qf[691] = sc[3] * sc[101]; + qr[691] = sc[5] * sc[103]; + + // reaction 684: A2C2HB <=> A2C2HB* + H + qf[692] = sc[102]; + qr[692] = sc[0] * sc[104]; + + // reaction 685: A2C2HB + H <=> A2C2HB* + H2 + qf[693] = sc[0] * sc[102]; + qr[693] = sc[4] * sc[104]; + + // reaction 686: A2C2HB + OH <=> A2C2HB* + H2O + qf[694] = sc[3] * sc[102]; + qr[694] = sc[5] * sc[104]; + + // reaction 687: A2C2H2A <=> A2R5 + H + qf[695] = sc[99]; + qr[695] = sc[0] * sc[105]; + + // reaction 688: A2C2HA + H <=> A2R5 + H + qf[696] = sc[0] * sc[101]; + qr[696] = sc[0] * sc[105]; + + // reaction 689: A2R5 <=> A2R5- + H + qf[697] = sc[105]; + qr[697] = sc[0] * sc[106]; + + // reaction 690: A2R5 + H <=> A2R5- + H2 + qf[698] = sc[0] * sc[105]; + qr[698] = sc[4] * sc[106]; + + // reaction 691: A2R5 + OH <=> A2R5- + H2O + qf[699] = sc[3] * sc[105]; + qr[699] = sc[5] * sc[106]; + + // reaction 692: A2R5- + C2H2 <=> A2R5C2H2 + qf[700] = sc[19] * sc[106]; + qr[700] = sc[107]; + + // reaction 693: A2R5- + C2H3 <=> A2R5C2H2 + H + qf[701] = sc[27] * sc[106]; + qr[701] = sc[0] * sc[107]; + + // reaction 694: A2R5 + C2H3 <=> A2R5C2H2 + H2 + qf[702] = sc[27] * sc[105]; + qr[702] = sc[4] * sc[107]; + + // reaction 695: A2R5- + C2H4 <=> A2R5C2H2 + H2 + qf[703] = sc[28] * sc[106]; + qr[703] = sc[4] * sc[107]; + + // reaction 696: A2R5C2H <=> A2R5C2H* + H + qf[704] = sc[108]; + qr[704] = sc[0] * sc[109]; + + // reaction 697: A2R5C2H + H <=> A2R5C2H* + H2 + qf[705] = sc[0] * sc[108]; + qr[705] = sc[4] * sc[109]; + + // reaction 698: A2R5C2H + OH <=> A2R5C2H* + H2O + qf[706] = sc[3] * sc[108]; + qr[706] = sc[5] * sc[109]; + + // reaction 699: A2R5C2H2 <=> A2R5C2H + H + qf[707] = sc[107]; + qr[707] = sc[0] * sc[108]; + + // reaction 700: A2R5C2H2 + H <=> A2R5C2H + H2 + qf[708] = sc[0] * sc[107]; + qr[708] = sc[4] * sc[108]; + + // reaction 701: A2R5C2H2 + OH <=> A2R5C2H + H2O + qf[709] = sc[3] * sc[107]; + qr[709] = sc[5] * sc[108]; + + // reaction 702: A1 + A1- <=> H + P2 + qf[710] = sc[60] * sc[90]; + qr[710] = sc[0] * sc[110]; + + // reaction 703: 2 A1- <=> P2 + qf[711] = (sc[90] * sc[90]); + qr[711] = sc[110]; + + // reaction 704: P2 <=> H + P2- + qf[712] = sc[110]; + qr[712] = sc[0] * sc[111]; + + // reaction 705: H + P2 <=> H2 + P2- + qf[713] = sc[0] * sc[110]; + qr[713] = sc[4] * sc[111]; + + // reaction 706: OH + P2 <=> H2O + P2- + qf[714] = sc[3] * sc[110]; + qr[714] = sc[5] * sc[111]; + + // reaction 707: A2C2HA* + C2H2 <=> A3- + qf[715] = sc[19] * sc[103]; + qr[715] = sc[112]; + + // reaction 708: A2C2HB* + C2H2 <=> A3- + qf[716] = sc[19] * sc[104]; + qr[716] = sc[112]; + + // reaction 709: A2C2H2A + C2H2 <=> A3 + H + qf[717] = sc[19] * sc[99]; + qr[717] = sc[0] * sc[113]; + + // reaction 710: A2C2H2B + C2H2 <=> A3 + H + qf[718] = sc[19] * sc[100]; + qr[718] = sc[0] * sc[113]; + + // reaction 711: C2H2 + P2- <=> A3 + H + qf[719] = sc[19] * sc[111]; + qr[719] = sc[0] * sc[113]; + + // reaction 712: A2C2HA* + C2H3 <=> A3 + qf[720] = sc[27] * sc[103]; + qr[720] = sc[113]; + + // reaction 713: A2C2HB* + C2H3 <=> A3 + qf[721] = sc[27] * sc[104]; + qr[721] = sc[113]; + + // reaction 714: A2C2HA + C2H3 <=> A3 + H + qf[722] = sc[27] * sc[101]; + qr[722] = sc[0] * sc[113]; + + // reaction 715: A2C2HB + C2H3 <=> A3 + H + qf[723] = sc[27] * sc[102]; + qr[723] = sc[0] * sc[113]; + + // reaction 716: A2C2HA* + C2H4 <=> A3 + H + qf[724] = sc[28] * sc[103]; + qr[724] = sc[0] * sc[113]; + + // reaction 717: A2C2HB* + C2H4 <=> A3 + H + qf[725] = sc[28] * sc[104]; + qr[725] = sc[0] * sc[113]; + + // reaction 718: A2- + C4H4 <=> A3 + H + qf[726] = sc[47] * sc[96]; + qr[726] = sc[0] * sc[113]; + + // reaction 719: A2* + C4H4 <=> A3 + H + qf[727] = sc[47] * sc[98]; + qr[727] = sc[0] * sc[113]; + + // reaction 720: A1- + A1C2H <=> A3 + H + qf[728] = sc[90] * sc[93]; + qr[728] = sc[0] * sc[113]; + + // reaction 721: A1 + A1C2H* <=> A3 + H + qf[729] = sc[60] * sc[94]; + qr[729] = sc[0] * sc[113]; + + // reaction 722: A1- + A1C2H* <=> A3 + qf[730] = sc[90] * sc[94]; + qr[730] = sc[113]; + + // reaction 723: A3 <=> A3- + H + qf[731] = sc[113]; + qr[731] = sc[0] * sc[112]; + + // reaction 724: A3 + H <=> A3- + H2 + qf[732] = sc[0] * sc[113]; + qr[732] = sc[4] * sc[112]; + + // reaction 725: A3 + OH <=> A3- + H2O + qf[733] = sc[3] * sc[113]; + qr[733] = sc[5] * sc[112]; + + // reaction 726: A3 <=> A3* + H + qf[734] = sc[113]; + qr[734] = sc[0] * sc[114]; + + // reaction 727: A3 + H <=> A3* + H2 + qf[735] = sc[0] * sc[113]; + qr[735] = sc[4] * sc[114]; + + // reaction 728: A3 + OH <=> A3* + H2O + qf[736] = sc[3] * sc[113]; + qr[736] = sc[5] * sc[114]; + + // reaction 729: A3- <=> A2R5- + C2H2 + qf[737] = sc[112]; + qr[737] = sc[19] * sc[106]; + + // reaction 730: A2R5C2H* + C2H2 <=> A3R5- + qf[738] = sc[19] * sc[109]; + qr[738] = sc[115]; + + // reaction 731: A2R5C2H2 + C2H2 <=> A3R5 + H + qf[739] = sc[19] * sc[107]; + qr[739] = sc[0] * sc[116]; + + // reaction 732: A3* + C2H2 <=> A3R5 + H + qf[740] = sc[19] * sc[114]; + qr[740] = sc[0] * sc[116]; + + // reaction 733: A3* + C2H3 <=> A3R5 + H2 + qf[741] = sc[27] * sc[114]; + qr[741] = sc[4] * sc[116]; + + // reaction 734: A2R5- + C4H4 <=> A3R5 + H + qf[742] = sc[47] * sc[106]; + qr[742] = sc[0] * sc[116]; + + // reaction 735: A3R5 <=> A3R5- + H + qf[743] = sc[116]; + qr[743] = sc[0] * sc[115]; + + // reaction 736: A3R5 + H <=> A3R5- + H2 + qf[744] = sc[0] * sc[116]; + qr[744] = sc[4] * sc[115]; + + // reaction 737: A3R5 + OH <=> A3R5- + H2O + qf[745] = sc[3] * sc[116]; + qr[745] = sc[5] * sc[115]; + + // reaction 738: A3- + C2H2 <=> A4 + H + qf[746] = sc[19] * sc[112]; + qr[746] = sc[0] * sc[117]; + + // reaction 739: A4 <=> A4- + H + qf[747] = sc[117]; + qr[747] = sc[0] * sc[118]; + + // reaction 740: A4 + H <=> A4- + H2 + qf[748] = sc[0] * sc[117]; + qr[748] = sc[4] * sc[118]; + + // reaction 741: A4 + OH <=> A4- + H2O + qf[749] = sc[3] * sc[117]; + qr[749] = sc[5] * sc[118]; + + // reaction 742: A4- + C2H2 <=> A4R5 + H + qf[750] = sc[19] * sc[118]; + qr[750] = sc[0] * sc[119]; + + // reaction 743: A3R5- + C2H2 <=> A4R5 + H + qf[751] = sc[19] * sc[115]; + qr[751] = sc[0] * sc[119]; + + // reaction 744: A1- + A2 => FLTN + H + H2 + qf[752] = sc[90] * sc[97]; + qr[752] = 0.0; + + // reaction 745: A1 + A2- => FLTN + H + H2 + qf[753] = sc[60] * sc[96]; + qr[753] = 0.0; + + // reaction 746: A1- + A2- => FLTN + H2 + qf[754] = sc[90] * sc[96]; + qr[754] = 0.0; + + // reaction 747: C5H6 <=> C5H5 + H + qf[755] = sc[121]; + qr[755] = sc[0] * sc[122]; + + // reaction 748: C5H6 + H <=> C5H5 + H2 + qf[756] = sc[0] * sc[121]; + qr[756] = sc[4] * sc[122]; + + // reaction 749: C5H6 + H <=> A-C3H5 + C2H2 + qf[757] = sc[0] * sc[121]; + qr[757] = sc[19] * sc[45]; + + // reaction 750: C5H6 + H => C2H2 + S-C3H5 + qf[758] = sc[0] * sc[121]; + qr[758] = 0.0; + + // reaction 751: C5H6 + O <=> C5H5 + OH + qf[759] = sc[2] * sc[121]; + qr[759] = sc[3] * sc[122]; + + // reaction 752: C5H6 + OH <=> C5H5 + H2O + qf[760] = sc[3] * sc[121]; + qr[760] = sc[5] * sc[122]; + + // reaction 753: C5H6 + O2 <=> C5H5 + HO2 + qf[761] = sc[1] * sc[121]; + qr[761] = sc[7] * sc[122]; + + // reaction 754: C5H6 + HO2 <=> C5H5 + H2O2 + qf[762] = sc[7] * sc[121]; + qr[762] = sc[8] * sc[122]; + + // reaction 755: C5H6 + CH3 <=> C5H5 + CH4 + qf[763] = sc[14] * sc[121]; + qr[763] = sc[25] * sc[122]; + + // reaction 756: C2H3 + C5H6 <=> C2H4 + C5H5 + qf[764] = sc[27] * sc[121]; + qr[764] = sc[28] * sc[122]; + + // reaction 757: C5H6 + N-C4H5 <=> C4H6 + C5H5 + qf[765] = sc[58] * sc[121]; + qr[765] = sc[57] * sc[122]; + + // reaction 758: C5H6 + O <=> H + T-C5H5O + qf[766] = sc[2] * sc[121]; + qr[766] = sc[0] * sc[123]; + + // reaction 759: C5H6 + O => C2H2 + C2H4 + CO + qf[767] = sc[2] * sc[121]; + qr[767] = 0.0; + + // reaction 760: C5H6 + OH => C4H6 + HCO + qf[768] = sc[3] * sc[121]; + qr[768] = 0.0; + + // reaction 761: C5H6 + OH => C2H2 + C2H4 + HCO + qf[769] = sc[3] * sc[121]; + qr[769] = 0.0; + + // reaction 762: C2H2 + C3H3 <=> C5H5 + qf[770] = sc[19] * sc[39]; + qr[770] = sc[122]; + + // reaction 763: 2 C5H5 => A2 + 2 H + qf[771] = (sc[122] * sc[122]); + qr[771] = 0.0; + + // reaction 764: C5H5 + CH3 => C5H4CH2 + 2 H + qf[772] = sc[14] * sc[122]; + qr[772] = 0.0; + + // reaction 765: C5H5 + O <=> C5H4O + H + qf[773] = sc[2] * sc[122]; + qr[773] = sc[0] * sc[124]; + + // reaction 766: C5H5 + O2 <=> C5H4O + OH + qf[774] = sc[1] * sc[122]; + qr[774] = sc[3] * sc[124]; + + // reaction 767: C5H5 + HO2 <=> OH + S-C5H5O + qf[775] = sc[7] * sc[122]; + qr[775] = sc[3] * sc[125]; + + // reaction 768: C5H5 + OH => H + S-C5H5O + qf[776] = sc[3] * sc[122]; + qr[776] = 0.0; + + // reaction 769: S-C5H5O <=> C5H4O + H + qf[777] = sc[125]; + qr[777] = sc[0] * sc[124]; + + // reaction 770: T-C5H5O => CO + N-C4H5 + qf[778] = sc[123]; + qr[778] = 0.0; + + // reaction 771: H + S-C5H5O => C5H4O + H2 + qf[779] = sc[0] * sc[125]; + qr[779] = 0.0; + + // reaction 772: O + S-C5H5O => C5H4O + OH + qf[780] = sc[2] * sc[125]; + qr[780] = 0.0; + + // reaction 773: OH + S-C5H5O => C5H4O + H2O + qf[781] = sc[3] * sc[125]; + qr[781] = 0.0; + + // reaction 774: O2 + S-C5H5O => C5H4O + HO2 + qf[782] = sc[1] * sc[125]; + qr[782] = 0.0; + + // reaction 775: H + T-C5H5O => C5H4O + H2 + qf[783] = sc[0] * sc[123]; + qr[783] = 0.0; + + // reaction 776: O2 + T-C5H5O => C5H4O + HO2 + qf[784] = sc[1] * sc[123]; + qr[784] = 0.0; + + // reaction 777: C5H4O => 2 C2H2 + CO + qf[785] = sc[124]; + qr[785] = 0.0; + + // reaction 778: C5H4O + H <=> T-C5H5O + qf[786] = sc[0] * sc[124]; + qr[786] = sc[123]; + + // reaction 779: C5H4O + O <=> C4H4 + CO2 + qf[787] = sc[2] * sc[124]; + qr[787] = sc[6] * sc[47]; + + // reaction 780: C5H5 + C5H6 => C9H8 + CH3 + qf[788] = sc[121] * sc[122]; + qr[788] = 0.0; + + // reaction 781: A1- + C3H3 <=> C9H8 + qf[789] = sc[39] * sc[90]; + qr[789] = sc[126]; + + // reaction 782: C9H8 <=> C9H7 + H + qf[790] = sc[126]; + qr[790] = sc[0] * sc[127]; + + // reaction 783: C9H8 + H <=> C9H7 + H2 + qf[791] = sc[0] * sc[126]; + qr[791] = sc[4] * sc[127]; + + // reaction 784: A1CH2 + C2H2 <=> C9H8 + H + qf[792] = sc[19] * sc[128]; + qr[792] = sc[0] * sc[126]; + + // reaction 785: C9H8 + O <=> C9H7 + OH + qf[793] = sc[2] * sc[126]; + qr[793] = sc[3] * sc[127]; + + // reaction 786: C9H8 + OH <=> C9H7 + H2O + qf[794] = sc[3] * sc[126]; + qr[794] = sc[5] * sc[127]; + + // reaction 787: C9H8 + O2 <=> C9H7 + HO2 + qf[795] = sc[1] * sc[126]; + qr[795] = sc[7] * sc[127]; + + // reaction 788: C9H8 + HO2 <=> C9H7 + H2O2 + qf[796] = sc[7] * sc[126]; + qr[796] = sc[8] * sc[127]; + + // reaction 789: C9H8 + CH3 <=> C9H7 + CH4 + qf[797] = sc[14] * sc[126]; + qr[797] = sc[25] * sc[127]; + + // reaction 790: C9H8 + O => C9H6O + 2 H + qf[798] = sc[2] * sc[126]; + qr[798] = 0.0; + + // reaction 791: C9H8 + OH => C2H4 + HCO + O-C6H4 + qf[799] = sc[3] * sc[126]; + qr[799] = 0.0; + + // reaction 792: C5H5 + C9H7 => A3 + 2 H + qf[800] = sc[122] * sc[127]; + qr[800] = 0.0; + + // reaction 793: C9H7 + CH3 => A2 + 2 H + qf[801] = sc[14] * sc[127]; + qr[801] = 0.0; + + // reaction 794: C9H7 + O <=> C9H6O + H + qf[802] = sc[2] * sc[127]; + qr[802] = sc[0] * sc[129]; + + // reaction 795: C9H7 + O2 <=> C9H6O + OH + qf[803] = sc[1] * sc[127]; + qr[803] = sc[3] * sc[129]; + + // reaction 796: C9H7 + HO2 => C9H6O + H2O + qf[804] = sc[7] * sc[127]; + qr[804] = 0.0; + + // reaction 797: C9H7 + OH => C9H6O + 2 H + qf[805] = sc[3] * sc[127]; + qr[805] = 0.0; + + // reaction 798: C3H3 + C9H7 => A2R5 + 2 H + qf[806] = sc[39] * sc[127]; + qr[806] = 0.0; + + // reaction 799: C9H6O => C2H2 + CO + O-C6H4 + qf[807] = sc[129]; + qr[807] = 0.0; + + // reaction 800: C9H6O + H => A1C2H3* + CO + qf[808] = sc[0] * sc[129]; + qr[808] = 0.0; + + // reaction 801: A1CH3 + H <=> A1 + CH3 + qf[809] = sc[0] * sc[131]; + qr[809] = sc[14] * sc[60]; + + // reaction 802: A1CH3 <=> A1CH2 + H + qf[810] = sc[131]; + qr[810] = sc[0] * sc[128]; + + // reaction 803: A1CH3 <=> A1- + CH3 + qf[811] = sc[131]; + qr[811] = sc[14] * sc[90]; + + // reaction 804: A1CH2 + H <=> A1- + CH3 + qf[812] = sc[0] * sc[128]; + qr[812] = sc[14] * sc[90]; + + // reaction 805: A1CH2 <=> C2H2 + C5H5 + qf[813] = sc[128]; + qr[813] = sc[19] * sc[122]; + + // reaction 806: A1CH3 + O2 <=> A1CH2 + HO2 + qf[814] = sc[1] * sc[131]; + qr[814] = sc[7] * sc[128]; + + // reaction 807: A1CH3 + H <=> A1CH2 + H2 + qf[815] = sc[0] * sc[131]; + qr[815] = sc[4] * sc[128]; + + // reaction 808: A1CH3 + OH <=> A1CH2 + H2O + qf[816] = sc[3] * sc[131]; + qr[816] = sc[5] * sc[128]; + + // reaction 809: A1CH3 + OH <=> A1OH + CH3 + qf[817] = sc[3] * sc[131]; + qr[817] = sc[14] * sc[132]; + + // reaction 810: A1CH3 + OH <=> H + HOA1CH3 + qf[818] = sc[3] * sc[131]; + qr[818] = sc[0] * sc[133]; + + // reaction 811: A1CH3 + O <=> A1CH2 + OH + qf[819] = sc[2] * sc[131]; + qr[819] = sc[3] * sc[128]; + + // reaction 812: A1CH3 + O <=> HOA1CH3 + qf[820] = sc[2] * sc[131]; + qr[820] = sc[133]; + + // reaction 813: A1CH3 + O <=> H + OA1CH3 + qf[821] = sc[2] * sc[131]; + qr[821] = sc[0] * sc[134]; + + // reaction 814: A1CH3 + CH3 <=> A1CH2 + CH4 + qf[822] = sc[14] * sc[131]; + qr[822] = sc[25] * sc[128]; + + // reaction 815: A1CH3 + HO2 <=> A1CH2 + H2O2 + qf[823] = sc[7] * sc[131]; + qr[823] = sc[8] * sc[128]; + + // reaction 816: A1- + A1CH3 <=> A1 + A1CH2 + qf[824] = sc[90] * sc[131]; + qr[824] = sc[60] * sc[128]; + + // reaction 817: A1CH2 + O <=> A1CH2O + qf[825] = sc[2] * sc[128]; + qr[825] = sc[135]; + + // reaction 818: A1CH2 + OH <=> A1CH2OH + qf[826] = sc[3] * sc[128]; + qr[826] = sc[136]; + + // reaction 819: A1CH2 + HO2 <=> A1CH2O + OH + qf[827] = sc[7] * sc[128]; + qr[827] = sc[3] * sc[135]; + + // reaction 820: A1CH2 + C3H3 => A2 + 2 H + qf[828] = sc[39] * sc[128]; + qr[828] = 0.0; + + // reaction 821: A1CH2 + O2 <=> A1CHO + OH + qf[829] = sc[1] * sc[128]; + qr[829] = sc[3] * sc[137]; + + // reaction 822: A1CH2 + O2 <=> A1O + CH2O + qf[830] = sc[1] * sc[128]; + qr[830] = sc[15] * sc[138]; + + // reaction 824: A1CH2OH + H <=> A1CH2O + H2 + qf[831] = sc[0] * sc[136]; + qr[831] = sc[4] * sc[135]; + + // reaction 825: A1CH2OH + O <=> A1CH2O + OH + qf[832] = sc[2] * sc[136]; + qr[832] = sc[3] * sc[135]; + + // reaction 826: A1CH2OH + OH <=> A1CH2O + H2O + qf[833] = sc[3] * sc[136]; + qr[833] = sc[5] * sc[135]; + + // reaction 827: A1CH2OH + CH3 <=> A1CH2O + CH4 + qf[834] = sc[14] * sc[136]; + qr[834] = sc[25] * sc[135]; + + // reaction 828: A1- + CH2O <=> A1 + HCO + qf[835] = sc[15] * sc[90]; + qr[835] = sc[10] * sc[60]; + + // reaction 829: A1CH2O <=> A1CHO + H + qf[836] = sc[135]; + qr[836] = sc[0] * sc[137]; + + // reaction 830: A1CH2O <=> A1- + CH2O + qf[837] = sc[135]; + qr[837] = sc[15] * sc[90]; + + // reaction 831: A1CH2O <=> A1 + HCO + qf[838] = sc[135]; + qr[838] = sc[10] * sc[60]; + + // reaction 832: A1CH2O + H <=> A1CHO + H2 + qf[839] = sc[0] * sc[135]; + qr[839] = sc[4] * sc[137]; + + // reaction 833: A1CH2O + O <=> A1CHO + OH + qf[840] = sc[2] * sc[135]; + qr[840] = sc[3] * sc[137]; + + // reaction 834: A1CH2O + OH <=> A1CHO + H2O + qf[841] = sc[3] * sc[135]; + qr[841] = sc[5] * sc[137]; + + // reaction 835: A1CH2O + O2 <=> A1CHO + HO2 + qf[842] = sc[1] * sc[135]; + qr[842] = sc[7] * sc[137]; + + // reaction 836: A1CHO => A1- + CO + H + qf[843] = sc[137]; + qr[843] = 0.0; + + // reaction 837: A1CHO + H => A1- + CO + H2 + qf[844] = sc[0] * sc[137]; + qr[844] = 0.0; + + // reaction 838: A1CHO + O => A1- + CO + OH + qf[845] = sc[2] * sc[137]; + qr[845] = 0.0; + + // reaction 839: A1CHO + OH => A1- + CO + H2O + qf[846] = sc[3] * sc[137]; + qr[846] = 0.0; + + // reaction 840: A1CHO + O2 => A1- + CO + HO2 + qf[847] = sc[1] * sc[137]; + qr[847] = 0.0; + + // reaction 841: A1CHO + HO2 => A1- + CO + H2O2 + qf[848] = sc[7] * sc[137]; + qr[848] = 0.0; + + // reaction 842: A1CHO + CH3 => A1- + CH4 + CO + qf[849] = sc[14] * sc[137]; + qr[849] = 0.0; + + // reaction 843: HOA1CH3 <=> H + OA1CH3 + qf[850] = sc[133]; + qr[850] = sc[0] * sc[134]; + + // reaction 844: H + HOA1CH3 <=> H2 + OA1CH3 + qf[851] = sc[0] * sc[133]; + qr[851] = sc[4] * sc[134]; + + // reaction 845: HOA1CH3 + O <=> OA1CH3 + OH + qf[852] = sc[2] * sc[133]; + qr[852] = sc[3] * sc[134]; + + // reaction 846: HOA1CH3 + OH <=> H2O + OA1CH3 + qf[853] = sc[3] * sc[133]; + qr[853] = sc[5] * sc[134]; + + // reaction 847: OA1CH3 => C5H4CH2 + CO + H + qf[854] = sc[134]; + qr[854] = 0.0; + + // reaction 848: A1CH3 <=> A1CH3* + H + qf[855] = sc[131]; + qr[855] = sc[0] * sc[139]; + + // reaction 849: A1CH3 + H <=> A1CH3* + H2 + qf[856] = sc[0] * sc[131]; + qr[856] = sc[4] * sc[139]; + + // reaction 850: A1CH3 + O <=> A1CH3* + OH + qf[857] = sc[2] * sc[131]; + qr[857] = sc[3] * sc[139]; + + // reaction 851: A1CH3 + OH <=> A1CH3* + H2O + qf[858] = sc[3] * sc[131]; + qr[858] = sc[5] * sc[139]; + + // reaction 852: A1CH3 + CH3 <=> A1CH3* + CH4 + qf[859] = sc[14] * sc[131]; + qr[859] = sc[25] * sc[139]; + + // reaction 853: A1CH3* + O <=> OA1CH3 + qf[860] = sc[2] * sc[139]; + qr[860] = sc[134]; + + // reaction 854: A1CH3* + OH <=> H + OA1CH3 + qf[861] = sc[3] * sc[139]; + qr[861] = sc[0] * sc[134]; + + // reaction 855: A1CH3* + HO2 <=> OA1CH3 + OH + qf[862] = sc[7] * sc[139]; + qr[862] = sc[3] * sc[134]; + + // reaction 856: A1CH3* + O2 <=> O + OA1CH3 + qf[863] = sc[1] * sc[139]; + qr[863] = sc[2] * sc[134]; + + // reaction 857: A1CH3* + O2 => C5H4CH2 + CO2 + H + qf[864] = sc[1] * sc[139]; + qr[864] = 0.0; + + // reaction 858: A1CH3* + O2 => C2H3 + 2 CO + P-C3H4 + qf[865] = sc[1] * sc[139]; + qr[865] = 0.0; + + // reaction 859: A1C2H4 + H <=> A1C2H5 + qf[866] = sc[0] * sc[140]; + qr[866] = sc[141]; + + // reaction 860: A1CH2 + CH3 <=> A1C2H5 + qf[867] = sc[14] * sc[128]; + qr[867] = sc[141]; + + // reaction 861: A1- + C2H5 <=> A1C2H5 + qf[868] = sc[29] * sc[90]; + qr[868] = sc[141]; + + // reaction 862: A1C2H5 + H <=> A1 + C2H5 + qf[869] = sc[0] * sc[141]; + qr[869] = sc[29] * sc[60]; + + // reaction 863: A1C2H5 + OH <=> A1OH + C2H5 + qf[870] = sc[3] * sc[141]; + qr[870] = sc[29] * sc[132]; + + // reaction 864: A1C2H5 + H <=> A1C2H4 + H2 + qf[871] = sc[0] * sc[141]; + qr[871] = sc[4] * sc[140]; + + // reaction 865: A1C2H5 + O <=> A1C2H4 + OH + qf[872] = sc[2] * sc[141]; + qr[872] = sc[3] * sc[140]; + + // reaction 866: A1C2H5 + OH <=> A1C2H4 + H2O + qf[873] = sc[3] * sc[141]; + qr[873] = sc[5] * sc[140]; + + // reaction 867: A1C2H5 + HO2 <=> A1C2H4 + H2O2 + qf[874] = sc[7] * sc[141]; + qr[874] = sc[8] * sc[140]; + + // reaction 868: A1C2H5 + CH3 <=> A1C2H4 + CH4 + qf[875] = sc[14] * sc[141]; + qr[875] = sc[25] * sc[140]; + + // reaction 869: A1C2H4 <=> A1- + C2H4 + qf[876] = sc[140]; + qr[876] = sc[28] * sc[90]; + + // reaction 870: A1C2H4 <=> A1C2H3 + H + qf[877] = sc[140]; + qr[877] = sc[0] * sc[92]; + + // reaction 871: A1C2H4 + H <=> A1C2H3 + H2 + qf[878] = sc[0] * sc[140]; + qr[878] = sc[4] * sc[92]; + + // reaction 872: A1C2H4 + OH <=> A1C2H3 + H2O + qf[879] = sc[3] * sc[140]; + qr[879] = sc[5] * sc[92]; + + // reaction 873: A1C2H4 + CH3 <=> A1C2H3 + CH4 + qf[880] = sc[14] * sc[140]; + qr[880] = sc[25] * sc[92]; + + // reaction 874: A1C2H4 + O2 <=> A1C2H3 + HO2 + qf[881] = sc[1] * sc[140]; + qr[881] = sc[7] * sc[92]; + + // reaction 875: A1C2H4 + O <=> A1CH2 + CH2O + qf[882] = sc[2] * sc[140]; + qr[882] = sc[15] * sc[128]; + + // reaction 876: A1C2H4 + O <=> A1CHO + CH3 + qf[883] = sc[2] * sc[140]; + qr[883] = sc[14] * sc[137]; + + // reaction 877: A1C2H4 + HO2 => A1CH2 + CH2O + OH + qf[884] = sc[7] * sc[140]; + qr[884] = 0.0; + + // reaction 878: A1C2H4 + O2 => C8H9O2 + qf[885] = sc[1] * sc[140]; + qr[885] = 0.0; + + // reaction 879: A1C2H4 + O2 => A1CH2 + HCO + OH + qf[886] = sc[1] * sc[140]; + qr[886] = 0.0; + + // reaction 880: C8H9O2 => A1C2H4 + O2 + qf[887] = sc[142]; + qr[887] = 0.0; + + // reaction 881: C8H9O2 => A1C2H3 + HO2 + qf[888] = sc[142]; + qr[888] = 0.0; + + // reaction 882: C8H9O2 => A1CH2 + HCO + OH + qf[889] = sc[142]; + qr[889] = 0.0; + + // reaction 883: C8H9O2 => C8H8OOH + qf[890] = sc[142]; + qr[890] = 0.0; + + // reaction 884: C8H8OOH + O2 => OC8H7OOH + OH + qf[891] = sc[1] * sc[143]; + qr[891] = 0.0; + + // reaction 885: OC8H7OOH => A1- + CH2O + CO + OH + qf[892] = sc[144]; + qr[892] = 0.0; + + // reaction 886: A1C2H3 => A1 + H2C2 + qf[893] = sc[92]; + qr[893] = 0.0; + + // reaction 887: A1C2H3 + O <=> A1CH2 + HCO + qf[894] = sc[2] * sc[92]; + qr[894] = sc[10] * sc[128]; + + // reaction 888: A1C2H3 + CH3 <=> A1C2H2 + CH4 + qf[895] = sc[14] * sc[92]; + qr[895] = sc[25] * sc[91]; + + // reaction 889: A1C2H3 + OH <=> A1CHO + CH3 + qf[896] = sc[3] * sc[92]; + qr[896] = sc[14] * sc[137]; + + // reaction 890: A1C2H3 + OH <=> A1CH2 + CH2O + qf[897] = sc[3] * sc[92]; + qr[897] = sc[15] * sc[128]; + + // reaction 891: A1C2H3 + OH <=> A1OH + C2H3 + qf[898] = sc[3] * sc[92]; + qr[898] = sc[27] * sc[132]; + + // reaction 892: A1C2H3 + O <=> A1C2H3* + OH + qf[899] = sc[2] * sc[92]; + qr[899] = sc[3] * sc[95]; + + // reaction 893: A1C2H2 + O <=> A1CH2 + CO + qf[900] = sc[2] * sc[91]; + qr[900] = sc[9] * sc[128]; + + // reaction 894: A1C2H2 + O2 <=> A1C2H + HO2 + qf[901] = sc[1] * sc[91]; + qr[901] = sc[7] * sc[93]; + + // reaction 895: A1C2H2 + O2 => A1CH2 + CO + O + qf[902] = sc[1] * sc[91]; + qr[902] = 0.0; + + // reaction 896: A1C2H2 + O2 <=> A1CHO + HCO + qf[903] = sc[1] * sc[91]; + qr[903] = sc[10] * sc[137]; + + // reaction 897: A1C2H + OH <=> A1 + HCCO + qf[904] = sc[3] * sc[93]; + qr[904] = sc[16] * sc[60]; + + // reaction 898: A1CH3CH3 <=> A1CH3CH2 + H + qf[905] = sc[145]; + qr[905] = sc[0] * sc[146]; + + // reaction 899: A1CH3CH3 <=> A1CH3* + CH3 + qf[906] = sc[145]; + qr[906] = sc[14] * sc[139]; + + // reaction 900: A1CH3CH3 + H <=> A1CH3CH2 + H2 + qf[907] = sc[0] * sc[145]; + qr[907] = sc[4] * sc[146]; + + // reaction 901: A1CH3CH3 + O <=> A1CH3CH2 + OH + qf[908] = sc[2] * sc[145]; + qr[908] = sc[3] * sc[146]; + + // reaction 902: A1CH3CH3 + OH <=> A1CH3CH2 + H2O + qf[909] = sc[3] * sc[145]; + qr[909] = sc[5] * sc[146]; + + // reaction 903: A1CH3CH3 + O2 <=> A1CH3CH2 + HO2 + qf[910] = sc[1] * sc[145]; + qr[910] = sc[7] * sc[146]; + + // reaction 904: A1CH3CH3 + HO2 <=> A1CH3CH2 + H2O2 + qf[911] = sc[7] * sc[145]; + qr[911] = sc[8] * sc[146]; + + // reaction 905: A1CH3CH3 + CH3 <=> A1CH3CH2 + CH4 + qf[912] = sc[14] * sc[145]; + qr[912] = sc[25] * sc[146]; + + // reaction 906: A1CH3CH3 + H <=> A1CH3 + CH3 + qf[913] = sc[0] * sc[145]; + qr[913] = sc[14] * sc[131]; + + // reaction 907: A1CH3CH3 + OH <=> CH3 + HOA1CH3 + qf[914] = sc[3] * sc[145]; + qr[914] = sc[14] * sc[133]; + + // reaction 908: A1CH3CH3 + O => A1CH3 + CO + 2 H + qf[915] = sc[2] * sc[145]; + qr[915] = 0.0; + + // reaction 909: A1CH3CH2 => A1 + C2H2 + H + qf[916] = sc[146]; + qr[916] = 0.0; + + // reaction 910: A1CH3CH2 + H <=> A1CH3* + CH3 + qf[917] = sc[0] * sc[146]; + qr[917] = sc[14] * sc[139]; + + // reaction 911: A1CH3CH2 + O <=> A1CH3CHO + H + qf[918] = sc[2] * sc[146]; + qr[918] = sc[0] * sc[147]; + + // reaction 912: A1CH3CH2 + O <=> A1CH3* + CH2O + qf[919] = sc[2] * sc[146]; + qr[919] = sc[15] * sc[139]; + + // reaction 913: A1CH3CH2 + O <=> A1CH3 + HCO + qf[920] = sc[2] * sc[146]; + qr[920] = sc[10] * sc[131]; + + // reaction 914: A1CH3CH2 + OH => A1CH3CHO + H2 + qf[921] = sc[3] * sc[146]; + qr[921] = 0.0; + + // reaction 915: A1CH3CH2 + O2 <=> A1CH3CHO + OH + qf[922] = sc[1] * sc[146]; + qr[922] = sc[3] * sc[147]; + + // reaction 916: A1CH3CH2 + O2 <=> CH2O + OA1CH3 + qf[923] = sc[1] * sc[146]; + qr[923] = sc[15] * sc[134]; + + // reaction 917: A1CH3CH2 + HO2 => A1CH3CHO + H + OH + qf[924] = sc[7] * sc[146]; + qr[924] = 0.0; + + // reaction 918: A1CH3CH2 + HO2 => A1CH3* + CH2O + OH + qf[925] = sc[7] * sc[146]; + qr[925] = 0.0; + + // reaction 919: A1CH3CH2 + HO2 => A1CH3 + HCO + OH + qf[926] = sc[7] * sc[146]; + qr[926] = 0.0; + + // reaction 920: A1CH3CH2 + C3H3 => A2CH3 + 2 H + qf[927] = sc[39] * sc[146]; + qr[927] = 0.0; + + // reaction 921: A1CH3CHO <=> A1CHOCH2 + H + qf[928] = sc[147]; + qr[928] = sc[0] * sc[149]; + + // reaction 922: A1CH3CHO => A1- + CH3 + CO + qf[929] = sc[147]; + qr[929] = 0.0; + + // reaction 923: A1CH3CHO => A1CH3* + CO + H + qf[930] = sc[147]; + qr[930] = 0.0; + + // reaction 924: A1CH3CHO + H <=> A1CHOCH2 + H2 + qf[931] = sc[0] * sc[147]; + qr[931] = sc[4] * sc[149]; + + // reaction 925: A1CH3CHO + O <=> A1CHOCH2 + OH + qf[932] = sc[2] * sc[147]; + qr[932] = sc[3] * sc[149]; + + // reaction 926: A1CH3CHO + OH <=> A1CHOCH2 + H2O + qf[933] = sc[3] * sc[147]; + qr[933] = sc[5] * sc[149]; + + // reaction 927: A1CH3CHO + O2 <=> A1CHOCH2 + HO2 + qf[934] = sc[1] * sc[147]; + qr[934] = sc[7] * sc[149]; + + // reaction 928: A1CH3CHO + HO2 <=> A1CHOCH2 + H2O2 + qf[935] = sc[7] * sc[147]; + qr[935] = sc[8] * sc[149]; + + // reaction 929: A1CH3CHO + CH3 <=> A1CHOCH2 + CH4 + qf[936] = sc[14] * sc[147]; + qr[936] = sc[25] * sc[149]; + + // reaction 930: A1CH3CHO + H => A1CH3* + CO + H2 + qf[937] = sc[0] * sc[147]; + qr[937] = 0.0; + + // reaction 931: A1CH3CHO + O => A1CH3* + CO + OH + qf[938] = sc[2] * sc[147]; + qr[938] = 0.0; + + // reaction 932: A1CH3CHO + OH => A1CH3* + CO + H2O + qf[939] = sc[3] * sc[147]; + qr[939] = 0.0; + + // reaction 933: A1CH3CHO + O2 => A1CH3* + CO + HO2 + qf[940] = sc[1] * sc[147]; + qr[940] = 0.0; + + // reaction 934: A1CH3CHO + HO2 => A1CH3* + CO + H2O2 + qf[941] = sc[7] * sc[147]; + qr[941] = 0.0; + + // reaction 935: A1CH3CHO + CH3 => A1CH3* + CH4 + CO + qf[942] = sc[14] * sc[147]; + qr[942] = 0.0; + + // reaction 936: A1CH3CHO + H <=> A1CH3 + HCO + qf[943] = sc[0] * sc[147]; + qr[943] = sc[10] * sc[131]; + + // reaction 937: A1CH3CHO + H <=> A1CHO + CH3 + qf[944] = sc[0] * sc[147]; + qr[944] = sc[14] * sc[137]; + + // reaction 938: A1CH3CHO + OH <=> HCO + HOA1CH3 + qf[945] = sc[3] * sc[147]; + qr[945] = sc[10] * sc[133]; + + // reaction 939: A1CH3CHO + OH => A1O + CH3 + CO + H + qf[946] = sc[3] * sc[147]; + qr[946] = 0.0; + + // reaction 940: A1CHOCH2 + O <=> A1CHOCHO + H + qf[947] = sc[2] * sc[149]; + qr[947] = sc[0] * sc[150]; + + // reaction 941: A1CHOCH2 + O => A1- + CH2O + CO + qf[948] = sc[2] * sc[149]; + qr[948] = 0.0; + + // reaction 942: A1CHOCH2 + O <=> A1CHO + HCO + qf[949] = sc[2] * sc[149]; + qr[949] = sc[10] * sc[137]; + + // reaction 943: A1CHOCH2 + OH => A1CHOCHO + H2 + qf[950] = sc[3] * sc[149]; + qr[950] = 0.0; + + // reaction 944: A1CHOCH2 + O2 <=> A1CHOCHO + OH + qf[951] = sc[1] * sc[149]; + qr[951] = sc[3] * sc[150]; + + // reaction 945: A1CHOCH2 + HO2 => A1CHOCHO + H + OH + qf[952] = sc[7] * sc[149]; + qr[952] = 0.0; + + // reaction 946: A1CHOCHO => A1- + 2 CO + H + qf[953] = sc[150]; + qr[953] = 0.0; + + // reaction 953: A1CHOCHO + H <=> A1CHO + HCO + qf[954] = sc[0] * sc[150]; + qr[954] = sc[10] * sc[137]; + + // reaction 954: A1CHOCHO + OH => A1O + CO + H + HCO + qf[955] = sc[3] * sc[150]; + qr[955] = 0.0; + + // reaction 955: A2CH3 + H <=> A2 + CH3 + qf[956] = sc[0] * sc[148]; + qr[956] = sc[14] * sc[97]; + + // reaction 956: A2CH3 + OH <=> A2OH + CH3 + qf[957] = sc[3] * sc[148]; + qr[957] = sc[14] * sc[151]; + + // reaction 957: A2CH3 <=> A2CH2 + H + qf[958] = sc[148]; + qr[958] = sc[0] * sc[152]; + + // reaction 958: A2CH3 <=> A2- + CH3 + qf[959] = sc[148]; + qr[959] = sc[14] * sc[96]; + + // reaction 959: A2CH2 + H <=> A2- + CH3 + qf[960] = sc[0] * sc[152]; + qr[960] = sc[14] * sc[96]; + + // reaction 960: A2CH2 <=> C2H2 + C9H7 + qf[961] = sc[152]; + qr[961] = sc[19] * sc[127]; + + // reaction 961: A2CH3 + H <=> A2CH2 + H2 + qf[962] = sc[0] * sc[148]; + qr[962] = sc[4] * sc[152]; + + // reaction 962: A2CH3 + O <=> A2CH2 + OH + qf[963] = sc[2] * sc[148]; + qr[963] = sc[3] * sc[152]; + + // reaction 963: A2CH3 + OH <=> A2CH2 + H2O + qf[964] = sc[3] * sc[148]; + qr[964] = sc[5] * sc[152]; + + // reaction 964: A2CH3 + O2 <=> A2CH2 + HO2 + qf[965] = sc[1] * sc[148]; + qr[965] = sc[7] * sc[152]; + + // reaction 965: A2CH3 + CH3 <=> A2CH2 + CH4 + qf[966] = sc[14] * sc[148]; + qr[966] = sc[25] * sc[152]; + + // reaction 966: A2CH3 + HO2 <=> A2CH2 + H2O2 + qf[967] = sc[7] * sc[148]; + qr[967] = sc[8] * sc[152]; + + // reaction 967: A2CH3 + O => A2 + CO + 2 H + qf[968] = sc[2] * sc[148]; + qr[968] = 0.0; + + // reaction 968: A2CH3 + O => C9H7 + CH3 + CO + qf[969] = sc[2] * sc[148]; + qr[969] = 0.0; + + // reaction 969: A2CH2 + O <=> A2CH2O + qf[970] = sc[2] * sc[152]; + qr[970] = sc[153]; + + // reaction 970: A2CH2 + OH => A2CH2O + H + qf[971] = sc[3] * sc[152]; + qr[971] = 0.0; + + // reaction 971: A2CH2 + HO2 <=> A2CH2O + OH + qf[972] = sc[7] * sc[152]; + qr[972] = sc[3] * sc[153]; + + // reaction 972: A2CH2 + C3H3 => A3 + 2 H + qf[973] = sc[39] * sc[152]; + qr[973] = 0.0; + + // reaction 973: A2CH2 + O2 <=> A2CHO + OH + qf[974] = sc[1] * sc[152]; + qr[974] = sc[3] * sc[154]; + + // reaction 974: A2CH2 + O2 <=> A2O + CH2O + qf[975] = sc[1] * sc[152]; + qr[975] = sc[15] * sc[155]; + + // reaction 975: A2CH2O <=> A2CHO + H + qf[976] = sc[153]; + qr[976] = sc[0] * sc[154]; + + // reaction 976: A2CH2O <=> A2- + CH2O + qf[977] = sc[153]; + qr[977] = sc[15] * sc[96]; + + // reaction 977: A2CH2O + H <=> A2CHO + H2 + qf[978] = sc[0] * sc[153]; + qr[978] = sc[4] * sc[154]; + + // reaction 978: A2CH2O + O <=> A2CHO + OH + qf[979] = sc[2] * sc[153]; + qr[979] = sc[3] * sc[154]; + + // reaction 979: A2CH2O + OH <=> A2CHO + H2O + qf[980] = sc[3] * sc[153]; + qr[980] = sc[5] * sc[154]; + + // reaction 980: A2CH2O + O2 <=> A2CHO + HO2 + qf[981] = sc[1] * sc[153]; + qr[981] = sc[7] * sc[154]; + + // reaction 981: A2CHO => A2- + CO + H + qf[982] = sc[154]; + qr[982] = 0.0; + + // reaction 982: A2CHO + H => A2- + CO + H2 + qf[983] = sc[0] * sc[154]; + qr[983] = 0.0; + + // reaction 983: A2CHO + O => A2- + CO + OH + qf[984] = sc[2] * sc[154]; + qr[984] = 0.0; + + // reaction 984: A2CHO + OH => A2- + CO + H2O + qf[985] = sc[3] * sc[154]; + qr[985] = 0.0; + + // reaction 985: A2CHO + O2 => A2- + CO + HO2 + qf[986] = sc[1] * sc[154]; + qr[986] = 0.0; + + // reaction 986: A2CHO + HO2 => A2- + CO + H2O2 + qf[987] = sc[7] * sc[154]; + qr[987] = 0.0; + + // reaction 987: A2CHO + CH3 => A2- + CH4 + CO + qf[988] = sc[14] * sc[154]; + qr[988] = 0.0; + + // reaction 988: A1 <=> A1- + H + qf[989] = sc[60]; + qr[989] = sc[0] * sc[90]; + + // reaction 990: C2H2 + C4H2 <=> O-C6H4 + qf[990] = sc[19] * sc[50]; + qr[990] = sc[130]; + + // reaction 991: A1 + H <=> A1- + H2 + qf[991] = sc[0] * sc[60]; + qr[991] = sc[4] * sc[90]; + + // reaction 992: A1 + OH <=> A1- + H2O + qf[992] = sc[3] * sc[60]; + qr[992] = sc[5] * sc[90]; + + // reaction 993: A1 + OH <=> A1OH + H + qf[993] = sc[3] * sc[60]; + qr[993] = sc[0] * sc[132]; + + // reaction 994: A1 + O2 <=> A1- + HO2 + qf[994] = sc[1] * sc[60]; + qr[994] = sc[7] * sc[90]; + + // reaction 995: A1 + O <=> A1O + H + qf[995] = sc[2] * sc[60]; + qr[995] = sc[0] * sc[138]; + + // reaction 996: A1 + O <=> A1O + H + qf[996] = sc[2] * sc[60]; + qr[996] = sc[0] * sc[138]; + + // reaction 997: A1 + O <=> A1OH + qf[997] = sc[2] * sc[60]; + qr[997] = sc[132]; + + // reaction 998: A1 + O <=> C5H6 + CO + qf[998] = sc[2] * sc[60]; + qr[998] = sc[9] * sc[121]; + + // reaction 999: A1 + O <=> A1- + OH + qf[999] = sc[2] * sc[60]; + qr[999] = sc[3] * sc[90]; + + // reaction 1000: A1- + O2 <=> A1O + O + qf[1000] = sc[1] * sc[90]; + qr[1000] = sc[2] * sc[138]; + + // reaction 1001: A1- + O2 <=> H + OC6H4O + qf[1001] = sc[1] * sc[90]; + qr[1001] = sc[0] * sc[156]; + + // reaction 1002: A1- + O <=> A1O + qf[1002] = sc[2] * sc[90]; + qr[1002] = sc[138]; + + // reaction 1003: A1- + OH <=> A1O + H + qf[1003] = sc[3] * sc[90]; + qr[1003] = sc[0] * sc[138]; + + // reaction 1004: A1- + HO2 <=> A1O + OH + qf[1004] = sc[7] * sc[90]; + qr[1004] = sc[3] * sc[138]; + + // reaction 1005: A1- + CH4 <=> A1 + CH3 + qf[1005] = sc[25] * sc[90]; + qr[1005] = sc[14] * sc[60]; + + // reaction 1006: A1OH <=> C5H6 + CO + qf[1006] = sc[132]; + qr[1006] = sc[9] * sc[121]; + + // reaction 1007: A1OH <=> A1O + H + qf[1007] = sc[132]; + qr[1007] = sc[0] * sc[138]; + + // reaction 1008: A1OH + H <=> A1O + H2 + qf[1008] = sc[0] * sc[132]; + qr[1008] = sc[4] * sc[138]; + + // reaction 1009: A1OH + OH <=> A1O + H2O + qf[1009] = sc[3] * sc[132]; + qr[1009] = sc[5] * sc[138]; + + // reaction 1010: A1OH + CH3 <=> A1O + CH4 + qf[1010] = sc[14] * sc[132]; + qr[1010] = sc[25] * sc[138]; + + // reaction 1011: A1OH + O2 <=> A1O + HO2 + qf[1011] = sc[1] * sc[132]; + qr[1011] = sc[7] * sc[138]; + + // reaction 1012: A1O <=> C5H5 + CO + qf[1012] = sc[138]; + qr[1012] = sc[9] * sc[122]; + + // reaction 1013: A1O + O <=> H + OC6H4O + qf[1013] = sc[2] * sc[138]; + qr[1013] = sc[0] * sc[156]; + + // reaction 1014: A1O + O2 <=> OC6H4O + OH + qf[1014] = sc[1] * sc[138]; + qr[1014] = sc[3] * sc[156]; + + // reaction 1015: OC6H4O <=> C5H4O + CO + qf[1015] = sc[156]; + qr[1015] = sc[9] * sc[124]; + + // reaction 1016: H + OC6H4O <=> CO + T-C5H5O + qf[1016] = sc[0] * sc[156]; + qr[1016] = sc[9] * sc[123]; + + // reaction 1017: O + OC6H4O => C2H2 + CH2CO + 2 CO + qf[1017] = sc[2] * sc[156]; + qr[1017] = 0.0; + + // reaction 1018: A2 + O <=> A2O + H + qf[1018] = sc[2] * sc[97]; + qr[1018] = sc[0] * sc[155]; + + // reaction 1019: A2 + O <=> A2OH + qf[1019] = sc[2] * sc[97]; + qr[1019] = sc[151]; + + // reaction 1020: A2 + OH <=> A2OH + H + qf[1020] = sc[3] * sc[97]; + qr[1020] = sc[0] * sc[151]; + + // reaction 1021: A2- + O2 <=> A2O + O + qf[1021] = sc[1] * sc[96]; + qr[1021] = sc[2] * sc[155]; + + // reaction 1022: A2* + O2 <=> A2O + O + qf[1022] = sc[1] * sc[98]; + qr[1022] = sc[2] * sc[155]; + + // reaction 1023: A2- + O2 => C9H6O + CO + H + qf[1023] = sc[1] * sc[96]; + qr[1023] = 0.0; + + // reaction 1024: A2* + O2 => C9H6O + CO + H + qf[1024] = sc[1] * sc[98]; + qr[1024] = 0.0; + + // reaction 1025: A2- + O <=> A2O + qf[1025] = sc[2] * sc[96]; + qr[1025] = sc[155]; + + // reaction 1026: A2* + O <=> A2O + qf[1026] = sc[2] * sc[98]; + qr[1026] = sc[155]; + + // reaction 1027: A2- + OH <=> A2O + H + qf[1027] = sc[3] * sc[96]; + qr[1027] = sc[0] * sc[155]; + + // reaction 1028: A2* + OH <=> A2O + H + qf[1028] = sc[3] * sc[98]; + qr[1028] = sc[0] * sc[155]; + + // reaction 1029: A2OH <=> C9H8 + CO + qf[1029] = sc[151]; + qr[1029] = sc[9] * sc[126]; + + // reaction 1030: A2OH <=> A2O + H + qf[1030] = sc[151]; + qr[1030] = sc[0] * sc[155]; + + // reaction 1031: A2OH + H <=> A2O + H2 + qf[1031] = sc[0] * sc[151]; + qr[1031] = sc[4] * sc[155]; + + // reaction 1032: A2OH + OH <=> A2O + H2O + qf[1032] = sc[3] * sc[151]; + qr[1032] = sc[5] * sc[155]; + + // reaction 1033: A2OH + CH3 <=> A2O + CH4 + qf[1033] = sc[14] * sc[151]; + qr[1033] = sc[25] * sc[155]; + + // reaction 1034: A2O <=> C9H7 + CO + qf[1034] = sc[155]; + qr[1034] = sc[9] * sc[127]; + + // reaction 1035: A2O + O => C9H6O + CO + H + qf[1035] = sc[2] * sc[155]; + qr[1035] = 0.0; + + // reaction 1036: A2O + O2 => C9H6O + CO + OH + qf[1036] = sc[1] * sc[155]; + qr[1036] = 0.0; + + // reaction 1037: A3- + O2 => A2C2H2B + 2 CO + qf[1037] = sc[1] * sc[112]; + qr[1037] = 0.0; + + // reaction 1038: A3* + O2 => A2C2H2A + 2 CO + qf[1038] = sc[1] * sc[114]; + qr[1038] = 0.0; + + // reaction 1039: A4- + O2 => A3- + 2 CO + qf[1039] = sc[1] * sc[118]; + qr[1039] = 0.0; + + // reaction 1040: A2R5- + O2 => A2- + 2 CO + qf[1040] = sc[1] * sc[106]; + qr[1040] = 0.0; + + // reaction 1041: A3R5- + O2 => A3- + 2 CO + qf[1041] = sc[1] * sc[115]; + qr[1041] = 0.0; + + // reaction 1042: A3 + OH => A2C2HA + CH3 + CO + qf[1042] = sc[3] * sc[113]; + qr[1042] = 0.0; + + // reaction 1043: A3 + OH => A2C2HB + CH3 + CO + qf[1043] = sc[3] * sc[113]; + qr[1043] = 0.0; + + // reaction 1044: A4 + OH => A3 + HCCO + qf[1044] = sc[3] * sc[117]; + qr[1044] = 0.0; + + // reaction 1045: A2R5 + OH => A2 + HCCO + qf[1045] = sc[3] * sc[105]; + qr[1045] = 0.0; + + // reaction 1046: A3R5 + OH => A3 + HCCO + qf[1046] = sc[3] * sc[116]; + qr[1046] = 0.0; + + // reaction 1047: A4R5 + OH => A4 + HCCO + qf[1047] = sc[3] * sc[119]; + qr[1047] = 0.0; + + // reaction 1048: FLTN + OH => A3 + HCCO + qf[1048] = sc[3] * sc[120]; + qr[1048] = 0.0; + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 158; ++i) { + mixture += sc[i]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[158]; + gibbs(g_RT, T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + amrex::Real refC = 101325 / 8.31446 * invT; + amrex::Real refCinv = 1 / refC; + + // Evaluate the kfs + amrex::Real k_f, Corr; + amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; + + // reaction 0: H + O2 <=> O + OH + k_f = 26400000000 * exp((-0.67) * logT - (8575.37055581147) * invT); + qf[50] *= k_f; + qr[50] *= k_f * exp(-(g_RT[0] + g_RT[1] - g_RT[2] - g_RT[3])); + // reaction 1: H2 + O <=> H + OH + k_f = 0.0459 * exp((2.7) * logT - (3149.91491260459) * invT); + qf[51] *= k_f; + qr[51] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[3] + g_RT[4])); + // reaction 2: H2 + OH <=> H + H2O + k_f = 173 * exp((1.51) * logT - (1725.89729521042) * invT); + qf[52] *= k_f; + qr[52] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[4] - g_RT[5])); + // reaction 3: 2 OH <=> H2O + O + k_f = 0.0397 * exp((2.4) * logT - (-1061.9985158476) * invT); + qf[53] *= k_f; + qr[53] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[3] - g_RT[5])); + // reaction 4: 2 H + M <=> H2 + M + k_f = 1780000 * exp((-1) * logT); + Corr = mixture + (-1) * sc[4] + (-1) * sc[5] + (-1) * sc[6] + + (-0.37) * sc[21] + sc[25] + (2) * sc[36]; + qf[33] *= Corr * k_f; + qr[33] *= Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC); + // reaction 5: 2 H + H2 <=> H2 + H2 + k_f = 90000 * exp((-0.6) * logT); + qf[34] *= k_f; + qr[34] *= k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC); + // reaction 6: 2 H + H2O <=> H2 + H2O + k_f = 56200000 * exp((-1.25) * logT); + qf[35] *= k_f; + qr[35] *= k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC); + // reaction 7: 2 H + CO2 <=> H2 + CO2 + k_f = 550000000 * exp((-2) * logT); + qf[36] *= k_f; + qr[36] *= k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC); + // reaction 8: H + OH + M <=> H2O + M + k_f = 44000000000 * exp((-2) * logT); + Corr = mixture + sc[4] + (5.3) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.62) * sc[21] + sc[25] + (2) * sc[36]; + qf[37] *= Corr * k_f; + qr[37] *= Corr * k_f * exp(-(g_RT[0] + g_RT[3] - g_RT[5])) * (refC); + // reaction 9: H + O + M <=> OH + M + k_f = 9430000 * exp((-1) * logT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + qf[38] *= Corr * k_f; + qr[38] *= Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[3])) * (refC); + // reaction 10: 2 O + M <=> O2 + M + k_f = 120000 * exp((-1) * logT); + Corr = mixture + (1.4) * sc[4] + (14.4) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.17) * sc[21] + sc[25] + (2) * sc[36]; + qf[39] *= Corr * k_f; + qr[39] *= Corr * k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[2])) * (refC); + // reaction 11: H + O2 (+M) <=> HO2 (+M) + k_f = 5120000 * exp((0.44) * logT); + Corr = mixture + (-0.15) * sc[1] + (-0.25) * sc[4] + (10.89) * sc[5] + + (1.18) * sc[6] + (0.0900000000000001) * sc[9] + (-0.6) * sc[21]; + redP = Corr / k_f * 63300000 * exp(-1.4 * logT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(0.0 + 0.5 * exp(-T * 1e-10) + 0.0); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[0] *= Corr * k_f; + qr[0] *= Corr * k_f * exp(-(g_RT[0] + g_RT[1] - g_RT[7])) * (refC); + // reaction 12: H2 + O2 <=> H + HO2 + k_f = 0.592 * exp((2.43) * logT - (26922.8112203846) * invT); + qf[54] *= k_f; + qr[54] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[4] - g_RT[7])); + // reaction 13: 2 OH (+M) <=> H2O2 (+M) + k_f = 111000000 * exp((-0.37) * logT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 201000 * exp(-0.58 * logT - (-1153.40782319102) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2654) * exp(-T * 0.0106382978723404) + + 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[1] *= Corr * k_f; + qr[1] *= Corr * k_f * exp(-(2.000000 * g_RT[3] - g_RT[8])) * (refC); + // reaction 14: H + HO2 <=> H2O + O + k_f = 3970000 * exp(-(337.965344921108) * invT); + qf[55] *= k_f; + qr[55] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[5] + g_RT[7])); + // reaction 15: H + HO2 <=> 2 OH + k_f = 74900000 * exp(-(319.925027452009) * invT); + qf[56] *= k_f; + qr[56] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[3] + g_RT[7])); + // reaction 16: HO2 + O <=> O2 + OH + k_f = 40000000; + qf[57] *= k_f; + qr[57] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[3] + g_RT[7])); + // reaction 17: HO2 + OH <=> H2O + O2 + k_f = 23800000 * exp(-(-251.366788902774) * invT); + qf[58] *= k_f; + qr[58] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[5] + g_RT[7])); + // reaction 18: HO2 + OH <=> H2O + O2 + k_f = 10000000000 * exp(-(8720.90081556219) * invT); + qf[59] *= k_f; + qr[59] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[5] + g_RT[7])); + // reaction 19: 2 HO2 <=> H2O2 + O2 + k_f = 130000 * exp(-(-820.253229595009) * invT); + qf[60] *= k_f; + qr[60] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[7] - g_RT[8])); + // reaction 20: 2 HO2 <=> H2O2 + O2 + k_f = 366000000 * exp(-(6038.84153365622) * invT); + qf[61] *= k_f; + qr[61] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[7] - g_RT[8])); + // reaction 21: H + H2O2 <=> H2 + HO2 + k_f = 6.05 * exp((2) * logT - (2617.10910685055) * invT); + qf[62] *= k_f; + qr[62] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[7] + g_RT[8])); + // reaction 22: H + H2O2 <=> H2O + OH + k_f = 24100000 * exp(-(1997.7148094115) * invT); + qf[63] *= k_f; + qr[63] *= k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[5] + g_RT[8])); + // reaction 23: H2O2 + O <=> HO2 + OH + k_f = 9.63 * exp((2) * logT - (1997.7148094115) * invT); + qf[64] *= k_f; + qr[64] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[7] + g_RT[8])); + // reaction 24: H2O2 + OH <=> H2O + HO2 + k_f = 2000000 * exp(-(215.286153964575) * invT); + qf[65] *= k_f; + qr[65] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[7] + g_RT[8])); + // reaction 25: H2O2 + OH <=> H2O + HO2 + k_f = 2.67e+35 * exp((-7) * logT - (18921.1378565905) * invT); + qf[66] *= k_f; + qr[66] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[7] + g_RT[8])); + // reaction 26: CO + O (+M) <=> CO2 (+M) + k_f = 13600 * exp(-(1200.31264861068) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = + Corr / k_f * 1170000000000 * exp(-2.79 * logT - (2109.56477771991) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 1e-07) + exp(-10000000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[2] *= Corr * k_f; + qr[2] *= Corr * k_f * exp(-(g_RT[2] - g_RT[6] + g_RT[9])) * (refC); + // reaction 27: CO + OH <=> CO2 + H + k_f = 800000 * exp((0.14) * logT - (3699.55834799645) * invT); + qf[67] *= k_f; + qr[67] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[6] + g_RT[9])); + // reaction 28: CO + OH <=> CO2 + H + k_f = 87800 * exp((0.03) * logT - (-8.41881481891296) * invT); + qf[68] *= k_f; + qr[68] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[6] + g_RT[9])); + // reaction 29: CO + O2 <=> CO2 + O + k_f = 1120000 * exp(-(24003.8174035511) * invT); + qf[69] *= k_f; + qr[69] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[6] + g_RT[9])); + // reaction 30: CO + HO2 <=> CO2 + OH + k_f = 30100000 * exp(-(11573.741769509) * invT); + qf[70] *= k_f; + qr[70] *= k_f * exp(-(-g_RT[3] - g_RT[6] + g_RT[7] + g_RT[9])); + // reaction 31: H + HCO <=> CO + H2 + k_f = 120000000; + qf[71] *= k_f; + qr[71] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] + g_RT[10])); + // reaction 32: HCO + O <=> CO + OH + k_f = 30000000; + qf[72] *= k_f; + qr[72] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] + g_RT[10])); + // reaction 33: HCO + O <=> CO2 + H + k_f = 30000000; + qf[73] *= k_f; + qr[73] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[6] + g_RT[10])); + // reaction 34: HCO + OH <=> CO + H2O + k_f = 30200000; + qf[74] *= k_f; + qr[74] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] + g_RT[10])); + // reaction 35: HCO + M <=> CO + H + M + k_f = 187000000000 * exp((-1) * logT - (8554.92486267982) * invT); + Corr = mixture + sc[4] + (-1) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + sc[25] + (2) * sc[36]; + qf[40] *= Corr * k_f; + qr[40] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[9] + g_RT[10])) * (refCinv); + // reaction 36: HCO + H2O <=> CO + H + H2O + k_f = 2240000000000 * exp((-1) * logT - (8554.92486267982) * invT); + qf[41] *= k_f; + qr[41] *= k_f * exp(-(-g_RT[0] - g_RT[9] + g_RT[10])) * (refCinv); + // reaction 37: HCO + O2 <=> CO + HO2 + k_f = 12000 * exp((0.81) * logT - (-365.627165040393) * invT); + qf[75] *= k_f; + qr[75] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] + g_RT[10])); + // reaction 38: C + OH <=> CO + H + k_f = 50000000; + qf[76] *= k_f; + qr[76] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[9] + g_RT[11])); + // reaction 39: C + O2 <=> CO + O + k_f = 58000000 * exp(-(289.852799503519) * invT); + qf[77] *= k_f; + qr[77] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[9] + g_RT[11])); + // reaction 40: CH + H <=> C + H2 + k_f = 165000000; + qf[78] *= k_f; + qr[78] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[11] + g_RT[12])); + // reaction 41: CH + O <=> CO + H + k_f = 57000000; + qf[79] *= k_f; + qr[79] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[9] + g_RT[12])); + // reaction 42: CH + OH <=> H + HCO + k_f = 30000000; + qf[80] *= k_f; + qr[80] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[10] + g_RT[12])); + // reaction 43: CH + H2 <=> H + T-CH2 + k_f = 108000000 * exp(-(1564.73209365314) * invT); + qf[81] *= k_f; + qr[81] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[12] - g_RT[13])); + // reaction 44: CH + H2 (+M) <=> CH3 (+M) + k_f = 1970000 * exp((0.43) * logT - (-186.421646014016) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = + Corr / k_f * 48200000000000 * exp(-2.8 * logT - (297.068926491158) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.422) * exp(-T * 0.00819672131147541) + + 0.578 * exp(-T * 0.000394477317554241) + exp(-9365 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[3] *= Corr * k_f; + qr[3] *= Corr * k_f * exp(-(g_RT[4] + g_RT[12] - g_RT[14])) * (refC); + // reaction 45: CH + H2O <=> CH2O + H + k_f = 5710000 * exp(-(-380.059419015673) * invT); + qf[82] *= k_f; + qr[82] *= k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[12] - g_RT[15])); + // reaction 46: CH + O2 <=> HCO + O + k_f = 67100000; + qf[83] *= k_f; + qr[83] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[10] + g_RT[12])); + // reaction 47: CH + CO (+M) <=> HCCO (+M) + k_f = 50000000; + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 2.69e+16 * exp(-3.74 * logT - (974.202304164647) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4243) * exp(-T * 0.00421940928270042) + + 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[4] *= Corr * k_f; + qr[4] *= Corr * k_f * exp(-(g_RT[9] + g_RT[12] - g_RT[16])) * (refC); + // reaction 48: CH + CO2 <=> CO + HCO + k_f = 190000000 * exp(-(7946.34972355557) * invT); + qf[84] *= k_f; + qr[84] *= k_f * exp(-(g_RT[6] - g_RT[9] - g_RT[10] + g_RT[12])); + // reaction 49: CO + H2 (+M) <=> CH2O (+M) + k_f = 43 * exp((1.5) * logT - (40056.4793643883) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 5.07e+15 * exp(-3.42 * logT - (42446.2754389615) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.0679999999999999) * exp(-T * 0.0050761421319797) + + 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[5] *= Corr * k_f; + qr[5] *= Corr * k_f * exp(-(g_RT[4] + g_RT[9] - g_RT[15])) * (refC); + // reaction 50: H + HCO (+M) <=> CH2O (+M) + k_f = 1090000 * exp((0.48) * logT - (-131.098005775446) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = + Corr / k_f * 2470000000000 * exp(-2.57 * logT - (214.083466133302) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2176) * exp(-T * 0.003690036900369) + + 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[6] *= Corr * k_f; + qr[6] *= Corr * k_f * exp(-(g_RT[0] + g_RT[10] - g_RT[15])) * (refC); + // reaction 51: H + T-CH2 (+M) <=> CH3 (+M) + k_f = 600000000; + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 104000000000000 * + exp(-2.76 * logT - (804.618287788456) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.438) * exp(-T * 0.010989010989011) + + 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[7] *= Corr * k_f; + qr[7] *= Corr * k_f * exp(-(g_RT[0] + g_RT[13] - g_RT[14])) * (refC); + // reaction 52: O + T-CH2 <=> H + HCO + k_f = 80000000; + qf[85] *= k_f; + qr[85] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[10] + g_RT[13])); + // reaction 53: OH + T-CH2 <=> CH2O + H + k_f = 20000000; + qf[86] *= k_f; + qr[86] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[13] - g_RT[15])); + // reaction 54: OH + T-CH2 <=> CH + H2O + k_f = 11.3 * exp((2) * logT - (1509.40845341457) * invT); + qf[87] *= k_f; + qr[87] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[12] + g_RT[13])); + // reaction 55: H2 + T-CH2 <=> CH3 + H + k_f = 0.5 * exp((2) * logT - (3638.21623643486) * invT); + qf[88] *= k_f; + qr[88] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[13] - g_RT[14])); + // reaction 56: O2 + T-CH2 => CO2 + 2 H + k_f = 5800000 * exp(-(755.308086706252) * invT); + qf[89] *= k_f; + qr[89] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1] - g_RT[6] + g_RT[13])) * + (refCinv); + // reaction 57: O2 + T-CH2 <=> CH2O + O + k_f = 2400000 * exp(-(755.308086706252) * invT); + qf[90] *= k_f; + qr[90] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[13] - g_RT[15])); + // reaction 58: O2 + T-CH2 => CO + H + OH + k_f = 5000000 * exp(-(755.308086706252) * invT); + qf[91] *= k_f; + qr[91] *= + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] - g_RT[9] + g_RT[13])) * (refCinv); + // reaction 59: HO2 + T-CH2 <=> CH2O + OH + k_f = 20000000; + qf[92] *= k_f; + qr[92] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[13] - g_RT[15])); + // reaction 60: C + T-CH2 <=> C2H + H + k_f = 50000000; + qf[93] *= k_f; + qr[93] *= k_f * exp(-(-g_RT[0] + g_RT[11] + g_RT[13] - g_RT[17])); + // reaction 61: CO + T-CH2 (+M) <=> CH2CO (+M) + k_f = 810000 * exp((0.5) * logT - (2269.52729144592) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.86571788355) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4093) * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[8] *= Corr * k_f; + qr[8] *= Corr * k_f * exp(-(g_RT[9] + g_RT[13] - g_RT[18])) * (refC); + // reaction 62: CH + T-CH2 <=> C2H2 + H + k_f = 40000000; + qf[94] *= k_f; + qr[94] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[13] - g_RT[19])); + // reaction 63: 2 T-CH2 <=> C2H2 + H2 + k_f = 1600000000 * exp(-(6009.97702570566) * invT); + qf[95] *= k_f; + qr[95] *= k_f * exp(-(-g_RT[4] + 2.000000 * g_RT[13] - g_RT[19])); + // reaction 64: 2 T-CH2 => C2H2 + 2 H + k_f = 200000000 * exp(-(5530.08948452765) * invT); + qf[96] *= k_f; + qr[96] *= k_f * exp(-(-2.000000 * g_RT[0] + 2.000000 * g_RT[13] - g_RT[19])) * + (refCinv); + // reaction 65: N2 + S-CH2 <=> N2 + T-CH2 + k_f = 15000000 * exp(-(301.879677816251) * invT); + qf[97] *= k_f; + qr[97] *= k_f * exp(-(-g_RT[13] + g_RT[20] + g_RT[157] - g_RT[157])); + // reaction 66: AR + S-CH2 <=> AR + T-CH2 + k_f = 9000000 * exp(-(301.879677816251) * invT); + qf[98] *= k_f; + qr[98] *= k_f * exp(-(-g_RT[13] + g_RT[20] + g_RT[21] - g_RT[21])); + // reaction 67: H + S-CH2 <=> CH + H2 + k_f = 30000000; + qf[99] *= k_f; + qr[99] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[12] + g_RT[20])); + // reaction 68: O + S-CH2 <=> CO + H2 + k_f = 15000000; + qf[100] *= k_f; + qr[100] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[9] + g_RT[20])); + // reaction 69: O + S-CH2 <=> H + HCO + k_f = 15000000; + qf[101] *= k_f; + qr[101] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[10] + g_RT[20])); + // reaction 70: OH + S-CH2 <=> CH2O + H + k_f = 30000000; + qf[102] *= k_f; + qr[102] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[15] + g_RT[20])); + // reaction 71: H2 + S-CH2 <=> CH3 + H + k_f = 70000000; + qf[103] *= k_f; + qr[103] *= k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[14] + g_RT[20])); + // reaction 72: O2 + S-CH2 <=> CO + H + OH + k_f = 28000000; + qf[104] *= k_f; + qr[104] *= + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] - g_RT[9] + g_RT[20])) * (refCinv); + // reaction 73: O2 + S-CH2 <=> CO + H2O + k_f = 12000000; + qf[105] *= k_f; + qr[105] *= k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[9] + g_RT[20])); + // reaction 74: H2O + S-CH2 (+M) <=> CH3OH (+M) + k_f = 482000000000 * exp((-1.16) * logT - (576.102567679875) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 1.88e+26 * exp(-6.36 * logT - (2536.52902215524) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3973) * exp(-T * 0.00480769230769231) + + 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[9] *= Corr * k_f; + qr[9] *= Corr * k_f * exp(-(g_RT[5] + g_RT[20] - g_RT[22])) * (refC); + // reaction 75: H2O + S-CH2 <=> H2O + T-CH2 + k_f = 30000000; + qf[106] *= k_f; + qr[106] *= k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[13] + g_RT[20])); + // reaction 76: H2O + S-CH2 => CH2O + H2 + k_f = 68200 * exp((0.25) * logT - (-470.261006361169) * invT); + qf[107] *= k_f; + qr[107] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[15] + g_RT[20])); + // reaction 77: CO + S-CH2 <=> CO + T-CH2 + k_f = 9000000; + qf[108] *= k_f; + qr[108] *= k_f * exp(-(g_RT[9] - g_RT[9] - g_RT[13] + g_RT[20])); + // reaction 78: CO2 + S-CH2 <=> CO2 + T-CH2 + k_f = 7000000; + qf[109] *= k_f; + qr[109] *= k_f * exp(-(g_RT[6] - g_RT[6] - g_RT[13] + g_RT[20])); + // reaction 79: CO2 + S-CH2 <=> CH2O + CO + k_f = 14000000; + qf[110] *= k_f; + qr[110] *= k_f * exp(-(g_RT[6] - g_RT[9] - g_RT[15] + g_RT[20])); + // reaction 80: CH2O + H (+M) <=> CH2OH (+M) + k_f = 540000 * exp((0.45) * logT - (1811.29316339748) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 1.27e+20 * exp(-4.82 * logT - (3285.82366970513) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2813) * exp(-T * 0.00970873786407767) + + 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[10] *= Corr * k_f; + qr[10] *= Corr * k_f * exp(-(g_RT[0] + g_RT[15] - g_RT[23])) * (refC); + // reaction 81: CH2O + H (+M) <=> CH3O (+M) + k_f = 540000 * exp((0.45) * logT - (1308.55455342528) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 2.2e+18 * exp(-4.8 * logT - (2797.5173137082) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.242) * exp(-T * 0.0106382978723404) + + 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[11] *= Corr * k_f; + qr[11] *= Corr * k_f * exp(-(g_RT[0] + g_RT[15] - g_RT[24])) * (refC); + // reaction 82: CH2O + H <=> H2 + HCO + k_f = 57.4 * exp((1.9) * logT - (1379.51816763706) * invT); + qf[111] *= k_f; + qr[111] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[10] + g_RT[15])); + // reaction 83: CH2O + O <=> HCO + OH + k_f = 39000000 * exp(-(1781.22093544899) * invT); + qf[112] *= k_f; + qr[112] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[10] + g_RT[15])); + // reaction 84: CH2O + OH <=> H2O + HCO + k_f = 3430 * exp((1.18) * logT - (-224.907656614761) * invT); + qf[113] *= k_f; + qr[113] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[10] + g_RT[15])); + // reaction 85: CH2O + O2 <=> HCO + HO2 + k_f = 100000000 * exp(-(20128.6666321888) * invT); + qf[114] *= k_f; + qr[114] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[10] + g_RT[15])); + // reaction 86: CH2O + HO2 <=> H2O2 + HCO + k_f = 5.6 * exp((2) * logT - (6038.84153365622) * invT); + qf[115] *= k_f; + qr[115] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[10] + g_RT[15])); + // reaction 87: CH + CH2O <=> CH2CO + H + k_f = 94600000 * exp(-(-259.785603721687) * invT); + qf[116] *= k_f; + qr[116] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[15] - g_RT[18])); + // reaction 88: CH3 + H (+M) <=> CH4 (+M) + k_f = 69200000 * exp((0.18) * logT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[6] + (0.5) * sc[9] + + (-0.3) * sc[21] + (2) * sc[25] + (2) * sc[36]; + redP = Corr / k_f * 3.47e+26 * exp(-6.3 * logT - (2553.36665179307) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.217) * exp(-T * 0.0135135135135135) + + 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[12] *= Corr * k_f; + qr[12] *= Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[25])) * (refC); + // reaction 89: CH3 + O <=> CH2O + H + k_f = 50600000; + qf[117] *= k_f; + qr[117] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[14] - g_RT[15])); + // reaction 90: CH3 + O => CO + H + H2 + k_f = 33700000; + qf[118] *= k_f; + qr[118] *= + k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[4] - g_RT[9] + g_RT[14])) * (refCinv); + // reaction 91: CH3 + OH (+M) <=> CH3OH (+M) + k_f = 2790000000000 * exp((-1.43) * logT - (669.912218519191) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 4e+24 * exp(-5.92 * logT - (1580.37206762635) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.588) * exp(-T * 0.00512820512820513) + + 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[13] *= Corr * k_f; + qr[13] *= Corr * k_f * exp(-(g_RT[3] + g_RT[14] - g_RT[22])) * (refC); + // reaction 92: CH3 + OH <=> H2O + T-CH2 + k_f = 56 * exp((1.6) * logT - (2727.76141949435) * invT); + qf[119] *= k_f; + qr[119] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[13] + g_RT[14])); + // reaction 93: CH3 + OH => CH2O + H2 + k_f = 8000 * exp(-(-882.79299682122) * invT); + qf[120] *= k_f; + qr[120] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[14] - g_RT[15])); + // reaction 94: CH3 + OH <=> H2O + S-CH2 + k_f = 644000000000 * exp((-1.34) * logT - (713.208980445029) * invT); + qf[121] *= k_f; + qr[121] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[14] - g_RT[20])); + // reaction 95: CH3 + O2 <=> CH3O + O + k_f = 13800000 * exp(-(15358.6909535258) * invT); + qf[122] *= k_f; + qr[122] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[14] - g_RT[24])); + // reaction 96: CH3 + O2 <=> CH2O + OH + k_f = 587000 * exp(-(6964.93129240328) * invT); + qf[123] *= k_f; + qr[123] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[14] - g_RT[15])); + // reaction 97: CH3 + O2 (+M) <=> CH3O2 (+M) + k_f = 101 * exp((1.63) * logT); + Corr = mixture; + redP = Corr / k_f * 3.82e+19 * exp(-4.89 * logT - (1727.09998304169) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.955) * exp(-T * 0.00113623451880468) + 0.045 * exp(-T * 4e-10) + + exp(-1786000000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[14] *= Corr * k_f; + qr[14] *= Corr * k_f * exp(-(g_RT[1] + g_RT[14] - g_RT[26])) * (refC); + // reaction 98: CH3 + CH3O2 <=> 2 CH3O + k_f = 10000000 * exp(-(-603.764387799161) * invT); + qf[124] *= k_f; + qr[124] *= k_f * exp(-(g_RT[14] - 2.000000 * g_RT[24] + g_RT[26])); + // reaction 99: 2 CH3O2 => 2 CH3O + O2 + k_f = 14000000000 * exp((-1.61) * logT - (935.711261397244) * invT); + qf[125] *= k_f; + qr[125] *= k_f * + exp(-(-g_RT[1] - 2.000000 * g_RT[24] + 2.000000 * g_RT[26])) * + (refCinv); + // reaction 100: CH3O2 + HO2 => CH3O + O2 + OH + k_f = 247000 * exp(-(-790.186033813177) * invT); + qf[126] *= k_f; + qr[126] *= k_f * exp(-(-g_RT[1] - g_RT[3] + g_RT[7] - g_RT[24] + g_RT[26])) * + (refCinv); + // reaction 101: CH2O + CH3O2 => CH3O + HCO + OH + k_f = 1990000 * exp(-(5872.86558077385) * invT); + qf[127] *= k_f; + qr[127] *= k_f * + exp(-(-g_RT[3] - g_RT[10] + g_RT[15] - g_RT[24] + g_RT[26])) * + (refCinv); + // reaction 102: CH3 + HO2 <=> CH3O + OH + k_f = 10000000; + qf[128] *= k_f; + qr[128] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[14] - g_RT[24])); + // reaction 103: CH3 + HO2 <=> CH4 + O2 + k_f = 3610000; + qf[129] *= k_f; + qr[129] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[14] - g_RT[25])); + // reaction 104: CH3 + H2O2 <=> CH4 + HO2 + k_f = 0.0245 * exp((2.47) * logT - (2606.28491636909) * invT); + qf[130] *= k_f; + qr[130] *= k_f * exp(-(-g_RT[7] + g_RT[8] + g_RT[14] - g_RT[25])); + // reaction 105: C + CH3 <=> C2H2 + H + k_f = 50000000; + qf[131] *= k_f; + qr[131] *= k_f * exp(-(-g_RT[0] + g_RT[11] + g_RT[14] - g_RT[19])); + // reaction 106: CH + CH3 <=> C2H3 + H + k_f = 30000000; + qf[132] *= k_f; + qr[132] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[14] - g_RT[27])); + // reaction 107: CH3 + HCO <=> CH4 + CO + k_f = 26500000; + qf[133] *= k_f; + qr[133] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[14] - g_RT[25])); + // reaction 108: CH2O + CH3 <=> CH4 + HCO + k_f = 0.00332 * exp((2.81) * logT - (2949.0610126153) * invT); + qf[134] *= k_f; + qr[134] *= k_f * exp(-(-g_RT[10] + g_RT[14] + g_RT[15] - g_RT[25])); + // reaction 109: CH3 + T-CH2 <=> C2H4 + H + k_f = 100000000; + qf[135] *= k_f; + qr[135] *= k_f * exp(-(-g_RT[0] + g_RT[13] + g_RT[14] - g_RT[28])); + // reaction 110: CH3 + S-CH2 <=> C2H4 + H + k_f = 12000000 * exp(-(-287.447423840972) * invT); + qf[136] *= k_f; + qr[136] *= k_f * exp(-(-g_RT[0] + g_RT[14] + g_RT[20] - g_RT[28])); + // reaction 111: 2 CH3 <=> C2H5 + H + k_f = 6840000 * exp((0.1) * logT - (5334.04633586345) * invT); + qf[137] *= k_f; + qr[137] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[14] - g_RT[29])); + // reaction 112: CH3O + H (+M) <=> CH3OH (+M) + k_f = 2430000 * exp((0.52) * logT - (25.2564444567389) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 4.66e+29 * exp(-7.44 * logT - (7085.20510769727) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3) * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + + exp(-10000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[15] *= Corr * k_f; + qr[15] *= Corr * k_f * exp(-(g_RT[0] - g_RT[22] + g_RT[24])) * (refC); + // reaction 113: CH3O + H <=> CH2OH + H + k_f = 41.5 * exp((1.63) * logT - (968.188865008281) * invT); + qf[138] *= k_f; + qr[138] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[23] + g_RT[24])); + // reaction 114: CH3O + H <=> CH2O + H2 + k_f = 20000000; + qf[139] *= k_f; + qr[139] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[15] + g_RT[24])); + // reaction 115: CH3O + H <=> CH3 + OH + k_f = 1500000 * exp((0.5) * logT - (-55.3236402385709) * invT); + qf[140] *= k_f; + qr[140] *= k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[14] + g_RT[24])); + // reaction 116: CH3O + H <=> H2O + S-CH2 + k_f = 262000000 * exp((-0.23) * logT - (538.819244910404) * invT); + qf[141] *= k_f; + qr[141] *= k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[20] + g_RT[24])); + // reaction 117: CH3O + O <=> CH2O + OH + k_f = 10000000; + qf[142] *= k_f; + qr[142] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[15] + g_RT[24])); + // reaction 118: CH3O + OH <=> CH2O + H2O + k_f = 5000000; + qf[143] *= k_f; + qr[143] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[15] + g_RT[24])); + // reaction 119: CH3O + O2 <=> CH2O + HO2 + k_f = 4.28e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); + qf[144] *= k_f; + qr[144] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[15] + g_RT[24])); + // reaction 120: CH2OH + H (+M) <=> CH3OH (+M) + k_f = 1060000 * exp((0.5) * logT - (43.2967619258381) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 4.36e+19 * exp(-4.65 * logT - (2556.97471528689) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4) * exp(-T * 0.01) + 0.6 * exp(-T * 0.000111111111111111) + + exp(-10000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[16] *= Corr * k_f; + qr[16] *= Corr * k_f * exp(-(g_RT[0] - g_RT[22] + g_RT[23])) * (refC); + // reaction 121: CH2OH + H <=> CH2O + H2 + k_f = 20000000; + qf[145] *= k_f; + qr[145] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[15] + g_RT[23])); + // reaction 122: CH2OH + H <=> CH3 + OH + k_f = 165000 * exp((0.65) * logT - (-143.124884088178) * invT); + qf[146] *= k_f; + qr[146] *= k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[14] + g_RT[23])); + // reaction 123: CH2OH + H <=> H2O + S-CH2 + k_f = 32800000 * exp((-0.09) * logT - (306.690429141344) * invT); + qf[147] *= k_f; + qr[147] *= k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[20] + g_RT[23])); + // reaction 124: CH2OH + O <=> CH2O + OH + k_f = 10000000; + qf[148] *= k_f; + qr[148] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[15] + g_RT[23])); + // reaction 125: CH2OH + OH <=> CH2O + H2O + k_f = 5000000; + qf[149] *= k_f; + qr[149] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[15] + g_RT[23])); + // reaction 126: CH2OH + O2 <=> CH2O + HO2 + k_f = 18000000 * exp(-(453.423376723343) * invT); + qf[150] *= k_f; + qr[150] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[15] + g_RT[23])); + // reaction 127: CH4 + H <=> CH3 + H2 + k_f = 660 * exp((1.62) * logT - (5455.52283898871) * invT); + qf[151] *= k_f; + qr[151] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] + g_RT[25])); + // reaction 128: CH4 + O <=> CH3 + OH + k_f = 1020 * exp((1.5) * logT - (4327.37649242108) * invT); + qf[152] *= k_f; + qr[152] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[14] + g_RT[25])); + // reaction 129: CH4 + OH <=> CH3 + H2O + k_f = 100 * exp((1.6) * logT - (1569.54284497824) * invT); + qf[153] *= k_f; + qr[153] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[14] + g_RT[25])); + // reaction 130: CH + CH4 <=> C2H4 + H + k_f = 60000000; + qf[154] *= k_f; + qr[154] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[25] - g_RT[28])); + // reaction 131: CH4 + T-CH2 <=> 2 CH3 + k_f = 2.46 * exp((2) * logT - (4161.40053953871) * invT); + qf[155] *= k_f; + qr[155] *= k_f * exp(-(g_RT[13] - 2.000000 * g_RT[14] + g_RT[25])); + // reaction 132: CH4 + S-CH2 <=> 2 CH3 + k_f = 16000000 * exp(-(-287.447423840972) * invT); + qf[156] *= k_f; + qr[156] *= k_f * exp(-(-2.000000 * g_RT[14] + g_RT[20] + g_RT[25])); + // reaction 133: CH3OH + H <=> CH2OH + H2 + k_f = 17 * exp((2.1) * logT - (2451.13818613484) * invT); + qf[157] *= k_f; + qr[157] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[22] - g_RT[23])); + // reaction 134: CH3OH + H <=> CH3O + H2 + k_f = 4.2 * exp((2.1) * logT - (2451.13818613484) * invT); + qf[158] *= k_f; + qr[158] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[22] - g_RT[24])); + // reaction 135: CH3OH + O <=> CH2OH + OH + k_f = 0.388 * exp((2.5) * logT - (1559.92134232805) * invT); + qf[159] *= k_f; + qr[159] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[22] - g_RT[23])); + // reaction 136: CH3OH + O <=> CH3O + OH + k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); + qf[160] *= k_f; + qr[160] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[22] - g_RT[24])); + // reaction 137: CH3OH + OH <=> CH2OH + H2O + k_f = 1.44 * exp((2) * logT - (-423.356180941511) * invT); + qf[161] *= k_f; + qr[161] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[22] - g_RT[23])); + // reaction 138: CH3OH + OH <=> CH3O + H2O + k_f = 6.3 * exp((2) * logT - (755.308086706252) * invT); + qf[162] *= k_f; + qr[162] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[22] - g_RT[24])); + // reaction 139: CH3 + CH3OH <=> CH2OH + CH4 + k_f = 30 * exp((1.5) * logT - (5002.09946226537) * invT); + qf[163] *= k_f; + qr[163] *= k_f * exp(-(g_RT[14] + g_RT[22] - g_RT[23] - g_RT[25])); + // reaction 140: CH3 + CH3OH <=> CH3O + CH4 + k_f = 10 * exp((1.5) * logT - (5002.09946226537) * invT); + qf[164] *= k_f; + qr[164] *= k_f * exp(-(g_RT[14] + g_RT[22] - g_RT[24] - g_RT[25])); + // reaction 141: C2H + H (+M) <=> C2H2 (+M) + k_f = 100000000000 * exp((-1) * logT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 2.6e+21 * exp(-4.8 * logT - (956.161986695548) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3536) * exp(-T * 0.00757575757575758) + + 0.6464 * exp(-T * 0.000760456273764259) + exp(-5566 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[17] *= Corr * k_f; + qr[17] *= Corr * k_f * exp(-(g_RT[0] + g_RT[17] - g_RT[19])) * (refC); + // reaction 142: C2H + O <=> CH + CO + k_f = 50000000; + qf[165] *= k_f; + qr[165] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[12] + g_RT[17])); + // reaction 143: C2H + OH <=> H + HCCO + k_f = 20000000; + qf[166] *= k_f; + qr[166] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[16] + g_RT[17])); + // reaction 144: C2H + O2 <=> CO + HCO + k_f = 10000000 * exp(-(-380.059419015673) * invT); + qf[167] *= k_f; + qr[167] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[10] + g_RT[17])); + // reaction 145: C2H + H2 <=> C2H2 + H + k_f = 3.31 * exp((2.26) * logT - (453.423376723343) * invT); + qf[168] *= k_f; + qr[168] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[17] - g_RT[19])); + // reaction 146: H + HCCO <=> CO + S-CH2 + k_f = 100000000; + qf[169] *= k_f; + qr[169] *= k_f * exp(-(g_RT[0] - g_RT[9] + g_RT[16] - g_RT[20])); + // reaction 147: HCCO + O <=> 2 CO + H + k_f = 100000000; + qf[170] *= k_f; + qr[170] *= k_f * exp(-(-g_RT[0] + g_RT[2] - 2.000000 * g_RT[9] + g_RT[16])) * + (refCinv); + // reaction 148: HCCO + O2 <=> 2 CO + OH + k_f = 42000 * exp(-(429.369620097877) * invT); + qf[171] *= k_f; + qr[171] *= + k_f * exp(-(g_RT[1] - g_RT[3] - 2.000000 * g_RT[9] + g_RT[16])) * (refCinv); + // reaction 149: CH + HCCO <=> C2H2 + CO + k_f = 50000000; + qf[172] *= k_f; + qr[172] *= k_f * exp(-(-g_RT[9] + g_RT[12] + g_RT[16] - g_RT[19])); + // reaction 150: HCCO + T-CH2 <=> C2H3 + CO + k_f = 30000000; + qf[173] *= k_f; + qr[173] *= k_f * exp(-(-g_RT[9] + g_RT[13] + g_RT[16] - g_RT[27])); + // reaction 151: 2 HCCO <=> C2H2 + 2 CO + k_f = 10000000; + qf[174] *= k_f; + qr[174] *= k_f * + exp(-(-2.000000 * g_RT[9] + 2.000000 * g_RT[16] - g_RT[19])) * + (refCinv); + // reaction 152: C2H2 + H (+M) <=> C2H3 (+M) + k_f = 17100 * exp((1.27) * logT - (1362.67550583257) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 6.34e+19 * exp(-4.66 * logT - (1902.69743857425) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.7878) * exp(-T * 1) + 0.2122 * exp(-T * -9.79240109674892e-05) + 0.0); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[18] *= Corr * k_f; + qr[18] *= Corr * k_f * exp(-(g_RT[0] + g_RT[19] - g_RT[27])) * (refC); + // reaction 153: C2H2 + O <=> H + HCCO + k_f = 8.1 * exp((2) * logT - (956.161986695548) * invT); + qf[175] *= k_f; + qr[175] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[16] + g_RT[19])); + // reaction 154: C2H2 + O <=> CO + T-CH2 + k_f = 12.5 * exp((2) * logT - (956.161986695548) * invT); + qf[176] *= k_f; + qr[176] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[13] + g_RT[19])); + // reaction 155: C2H + OH <=> C2H2 + O + k_f = 18100000; + qf[177] *= k_f; + qr[177] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[17] - g_RT[19])); + // reaction 156: C2H2 + OH <=> C2H + H2O + k_f = 2.63 * exp((2.14) * logT - (8584.99205846165) * invT); + qf[178] *= k_f; + qr[178] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[17] + g_RT[19])); + // reaction 157: C2H2 + OH <=> H + HCCOH + k_f = 2.41 * exp((2) * logT - (6397.25257170898) * invT); + qf[179] *= k_f; + qr[179] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[19] - g_RT[30])); + // reaction 158: C2H2 + OH <=> CH2CO + H + k_f = 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); + qf[180] *= k_f; + qr[180] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[18] + g_RT[19])); + // reaction 159: C2H2 + OH <=> CH3 + CO + k_f = 1280 * exp((0.73) * logT - (1297.73036294382) * invT); + qf[181] *= k_f; + qr[181] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[14] + g_RT[19])); + // reaction 160: CH2CO + H <=> H2 + HCCO + k_f = 50000000 * exp(-(4025.49178243817) * invT); + qf[182] *= k_f; + qr[182] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[16] + g_RT[18])); + // reaction 161: CH2CO + H <=> CH3 + CO + k_f = 1500 * exp((1.38) * logT - (309.095804803891) * invT); + qf[183] *= k_f; + qr[183] *= k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[14] + g_RT[18])); + // reaction 162: CH2CO + O <=> HCCO + OH + k_f = 10000000 * exp(-(4025.49178243817) * invT); + qf[184] *= k_f; + qr[184] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[16] + g_RT[18])); + // reaction 163: CH2CO + O <=> CO2 + T-CH2 + k_f = 1750000 * exp(-(679.533721169377) * invT); + qf[185] *= k_f; + qr[185] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[13] + g_RT[18])); + // reaction 164: CH2CO + OH <=> H2O + HCCO + k_f = 7500000 * exp(-(1006.67487560903) * invT); + qf[186] *= k_f; + qr[186] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[16] + g_RT[18])); + // reaction 165: H + HCCOH <=> CH2CO + H + k_f = 10000000; + qf[187] *= k_f; + qr[187] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[18] + g_RT[30])); + // reaction 166: C2H3 + H (+M) <=> C2H4 (+M) + k_f = 6080000 * exp((0.27) * logT - (140.719508425632) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.57365497185) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.218) * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[19] *= Corr * k_f; + qr[19] *= Corr * k_f * exp(-(g_RT[0] + g_RT[27] - g_RT[28])) * (refC); + // reaction 167: C2H3 + H <=> C2H2 + H2 + k_f = 30000000; + qf[188] *= k_f; + qr[188] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[19] + g_RT[27])); + // reaction 168: C2H3 + O <=> CH2CHO + k_f = 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); + qf[189] *= k_f; + qr[189] *= k_f * exp(-(g_RT[2] + g_RT[27] - g_RT[31])) * (refC); + // reaction 169: C2H3 + OH <=> C2H2 + H2O + k_f = 5000000; + qf[190] *= k_f; + qr[190] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[19] + g_RT[27])); + // reaction 170: C2H3 + O2 <=> C2H2 + HO2 + k_f = 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); + qf[191] *= k_f; + qr[191] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[19] + g_RT[27])); + // reaction 171: C2H3 + O2 <=> CH2CHO + O + k_f = 303000 * exp((0.29) * logT - (6.0134391563664) * invT); + qf[192] *= k_f; + qr[192] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[27] - g_RT[31])); + // reaction 172: C2H3 + O2 <=> CH2O + HCO + k_f = 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); + qf[193] *= k_f; + qr[193] *= k_f * exp(-(g_RT[1] - g_RT[10] - g_RT[15] + g_RT[27])); + // reaction 173: CH2CHO <=> CH2CO + H + k_f = 1.32e+34 * exp((-6.57) * logT - (24887.8181203703) * invT); + qf[194] *= k_f; + qr[194] *= k_f * exp(-(-g_RT[0] - g_RT[18] + g_RT[31])) * (refCinv); + // reaction 174: CH2CHO <=> CH3 + CO + k_f = 6.51e+34 * exp((-6.87) * logT - (23748.8425511545) * invT); + qf[195] *= k_f; + qr[195] *= k_f * exp(-(-g_RT[9] - g_RT[14] + g_RT[31])) * (refCinv); + // reaction 175: CH2CHO + O <=> CH2O + HCO + k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + qf[196] *= k_f; + qr[196] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[15] + g_RT[31])); + // reaction 176: CH2CHO + O2 => CH2O + CO + OH + k_f = 18100; + qf[197] *= k_f; + qr[197] *= + k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[9] - g_RT[15] + g_RT[31])) * (refCinv); + // reaction 177: CH2CHO + O2 => 2 HCO + OH + k_f = 23500; + qf[198] *= k_f; + qr[198] *= k_f * exp(-(g_RT[1] - g_RT[3] - 2.000000 * g_RT[10] + g_RT[31])) * + (refCinv); + // reaction 178: CH2CHO + H <=> CH3 + HCO + k_f = 22000000; + qf[199] *= k_f; + qr[199] *= k_f * exp(-(g_RT[0] - g_RT[10] - g_RT[14] + g_RT[31])); + // reaction 179: CH2CHO + H <=> CH2CO + H2 + k_f = 11000000; + qf[200] *= k_f; + qr[200] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[18] + g_RT[31])); + // reaction 180: CH2CHO + OH <=> CH2CO + H2O + k_f = 12000000; + qf[201] *= k_f; + qr[201] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[18] + g_RT[31])); + // reaction 181: CH2CHO + OH <=> CH2OH + HCO + k_f = 30100000; + qf[202] *= k_f; + qr[202] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[23] + g_RT[31])); + // reaction 182: CH3 + HCO <=> CH3CHO + k_f = 50000000; + qf[203] *= k_f; + qr[203] *= k_f * exp(-(g_RT[10] + g_RT[14] - g_RT[32])) * (refC); + // reaction 183: CH3CHO + O <=> CH2CHO + OH + k_f = 2920000 * exp(-(910.454816940505) * invT); + qf[204] *= k_f; + qr[204] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[31] + g_RT[32])); + // reaction 184: CH3CHO + H <=> CH2CHO + H2 + k_f = 2050 * exp((1.16) * logT - (1209.93415126087) * invT); + qf[205] *= k_f; + qr[205] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[31] + g_RT[32])); + // reaction 185: CH3CHO + H => CH3 + CO + H2 + k_f = 2050 * exp((1.16) * logT - (1209.93415126087) * invT); + qf[206] *= k_f; + qr[206] *= + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[14] + g_RT[32])) * (refCinv); + // reaction 186: CH3CHO + O => CH3 + CO + OH + k_f = 2920000 * exp(-(910.454816940505) * invT); + qf[207] *= k_f; + qr[207] *= + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[14] + g_RT[32])) * (refCinv); + // reaction 187: CH3CHO + O2 => CH3 + CO + HO2 + k_f = 30100000 * exp(-(19700.4996999222) * invT); + qf[208] *= k_f; + qr[208] *= + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] - g_RT[14] + g_RT[32])) * (refCinv); + // reaction 188: CH3CHO + OH => CH3 + CO + H2O + k_f = 23400 * exp((0.73) * logT - (-560.467625873323) * invT); + qf[209] *= k_f; + qr[209] *= + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[14] + g_RT[32])) * (refCinv); + // reaction 189: CH3CHO + HO2 => CH3 + CO + H2O2 + k_f = 3010000 * exp(-(6000.35552305548) * invT); + qf[210] *= k_f; + qr[210] *= + k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[14] + g_RT[32])) * (refCinv); + // reaction 190: CH3CHO + CH3 => CH4 + CO + CH3 + k_f = 2.72 * exp((1.77) * logT - (2979.12820839713) * invT); + qf[42] *= k_f; + qr[42] *= k_f * exp(-(-g_RT[9] - g_RT[25] + g_RT[32])) * (refCinv); + // reaction 191: C2H4 (+M) <=> H2 + H2C2 (+M) + k_f = 8000000000000 * exp((0.44) * logT - (44685.7355346256) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 7e+44 * exp(-9.31 * logT - (50271.1536915585) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.265) * exp(-T * 0.00555555555555556) + + 0.735 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[20] *= Corr * k_f; + qr[20] *= Corr * k_f * exp(-(-g_RT[4] + g_RT[28] - g_RT[33])) * (refCinv); + // reaction 192: C2H4 + H (+M) <=> C2H5 (+M) + k_f = 1370 * exp((1.46) * logT - (681.939096831924) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 2.03e+27 * exp(-6.64 * logT - (2903.35887502691) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (1.569) * exp(-T * 0.00334448160535117) + + -0.569 * exp(-T * -0.000109325461900077) + exp(-152.4 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[21] *= Corr * k_f; + qr[21] *= Corr * k_f * exp(-(g_RT[0] + g_RT[28] - g_RT[29])) * (refC); + // reaction 193: C2H4 + H <=> C2H3 + H2 + k_f = 0.127 * exp((2.75) * logT - (5862.04139029239) * invT); + qf[211] *= k_f; + qr[211] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[27] + g_RT[28])); + // reaction 194: C2H4 + O <=> CH2CHO + H + k_f = 7660 * exp((0.88) * logT - (573.697192017329) * invT); + qf[212] *= k_f; + qr[212] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[28] - g_RT[31])); + // reaction 195: C2H4 + O <=> CH2O + T-CH2 + k_f = 0.0715 * exp((2.47) * logT - (467.855630698622) * invT); + qf[213] *= k_f; + qr[213] *= k_f * exp(-(g_RT[2] - g_RT[13] - g_RT[15] + g_RT[28])); + // reaction 196: C2H4 + O <=> CH3 + HCO + k_f = 389 * exp((1.36) * logT - (446.207249735703) * invT); + qf[214] *= k_f; + qr[214] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[14] + g_RT[28])); + // reaction 197: C2H4 + OH <=> C2H3 + H2O + k_f = 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); + qf[215] *= k_f; + qr[215] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[27] + g_RT[28])); + // reaction 198: C2H4 + OH <=> C2H5O + k_f = 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + qf[216] *= k_f; + qr[216] *= k_f * exp(-(g_RT[3] + g_RT[28] - g_RT[34])) * (refC); + // reaction 199: C2H4 + CH3 <=> C2H3 + CH4 + k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); + qf[217] *= k_f; + qr[217] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[27] + g_RT[28])); + // reaction 200: C2H4 + CH3 (+M) <=> N-C3H7 (+M) + k_f = 2.55 * exp((1.6) * logT - (2868.48092791999) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 3e+51 * exp(-14.6 * logT - (9143.05430867243) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.8106) * exp(-T * 0.0036101083032491) + + 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[22] *= Corr * k_f; + qr[22] *= Corr * k_f * exp(-(g_RT[14] + g_RT[28] - g_RT[35])) * (refC); + // reaction 201: C2H5 + H (+M) <=> C2H6 (+M) + k_f = 521000000000 * exp((-0.99) * logT - (794.99678513827) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3363.99837873789) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.1578) * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[23] *= Corr * k_f; + qr[23] *= Corr * k_f * exp(-(g_RT[0] + g_RT[29] - g_RT[36])) * (refC); + // reaction 202: C2H5 + H <=> C2H4 + H2 + k_f = 2000000; + qf[218] *= k_f; + qr[218] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[28] + g_RT[29])); + // reaction 203: C2H5 + CH3 <=> C2H4 + CH4 + k_f = 0.0118 * exp((2.45) * logT - (1469.71975498255) * invT); + qf[219] *= k_f; + qr[219] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[28] + g_RT[29])); + // reaction 204: C2H5 + O <=> C2H5O + k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + qf[220] *= k_f; + qr[220] *= k_f * exp(-(g_RT[2] + g_RT[29] - g_RT[34])) * (refC); + // reaction 205: C2H5O <=> CH2O + CH3 + k_f = 1.32e+20 * exp((-2.02) * logT - (10441.9873594475) * invT); + qf[221] *= k_f; + qr[221] *= k_f * exp(-(-g_RT[14] - g_RT[15] + g_RT[34])) * (refCinv); + // reaction 206: C2H5O <=> CH3CHO + H + k_f = 5.45e+15 * exp((-0.69) * logT - (11186.4662235057) * invT); + qf[222] *= k_f; + qr[222] *= k_f * exp(-(-g_RT[0] - g_RT[32] + g_RT[34])) * (refCinv); + // reaction 207: C2H5O + O2 <=> CH3CHO + HO2 + k_f = 22900 * exp(-(440.193810579337) * invT); + qf[223] *= k_f; + qr[223] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[32] + g_RT[34])); + // reaction 208: C2H5 + O2 <=> C2H4 + HO2 + k_f = 19.2 * exp((1.02) * logT - (-1023.51250524685) * invT); + qf[224] *= k_f; + qr[224] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[28] + g_RT[29])); + // reaction 209: C3H8 (+M) <=> C2H5 + CH3 (+M) + k_f = 1.29e+37 * exp((-5.84) * logT - (49007.0985878903) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 5.64e+68 * exp(-15.74 * logT - (49677.0108064095) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.69) * exp(-T * 0.02) + 0.31 * exp(-T * 0.000333333333333333) + + exp(-9000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[24] *= Corr * k_f; + qr[24] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[29] + g_RT[37])) * (refCinv); + // reaction 210: C2H6 (+M) <=> 2 CH3 (+M) + k_f = 1.88e+50 * exp((-9.72) * logT - (54016.4141771433) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 3.72e+59 * exp(-13.14 * logT - (51116.6633656102) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.61) * exp(-T * 0.01) + 0.39 * exp(-T * 0.000526315789473684) + + exp(-6000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[25] *= Corr * k_f; + qr[25] *= Corr * k_f * exp(-(-2.000000 * g_RT[14] + g_RT[36])) * (refCinv); + // reaction 211: C2H6 + H <=> C2H5 + H2 + k_f = 0.17 * exp((2.7) * logT - (2888.92662105163) * invT); + qf[225] *= k_f; + qr[225] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[29] + g_RT[36])); + // reaction 212: C2H6 + O <=> C2H5 + OH + k_f = 3.17e-05 * exp((3.8) * logT - (1575.56131630126) * invT); + qf[226] *= k_f; + qr[226] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[29] + g_RT[36])); + // reaction 213: C2H6 + OH <=> C2H5 + H2O + k_f = 1.61 * exp((2.22) * logT - (372.843292028033) * invT); + qf[227] *= k_f; + qr[227] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[29] + g_RT[36])); + // reaction 214: C2H6 + S-CH2 <=> C2H5 + CH3 + k_f = 40000000 * exp(-(-276.623233359512) * invT); + qf[228] *= k_f; + qr[228] *= k_f * exp(-(-g_RT[14] + g_RT[20] - g_RT[29] + g_RT[36])); + // reaction 215: C2H6 + CH3 <=> C2H5 + CH4 + k_f = 843000000 * exp(-(11199.6957896497) * invT); + qf[229] *= k_f; + qr[229] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[29] + g_RT[36])); + // reaction 216: N-C3H7 + O <=> C2H5 + CH2O + k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + qf[230] *= k_f; + qr[230] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[29] + g_RT[35])); + // reaction 217: H + N-C3H7 (+M) <=> C3H8 (+M) + k_f = 36100000; + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 4.42e+49 * exp(-13.55 * logT - (5715.30844271039) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.685) * exp(-T * 0.002710027100271) + + 0.315 * exp(-T * 0.00030441400304414) + exp(-6667 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[26] *= Corr * k_f; + qr[26] *= Corr * k_f * exp(-(g_RT[0] + g_RT[35] - g_RT[37])) * (refC); + // reaction 218: N-C3H7 + OH <=> C3H6 + H2O + k_f = 24100000; + qf[231] *= k_f; + qr[231] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[35] - g_RT[38])); + // reaction 219: CH3 + N-C3H7 <=> C3H6 + CH4 + k_f = 3310000 * exp(-(-387.275546003312) * invT); + qf[232] *= k_f; + qr[232] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[35] - g_RT[38])); + // reaction 220: C3H6 + H (+M) <=> N-C3H7 (+M) + k_f = 306000000 * exp((-0.37) * logT - (2028.9846930246) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 6.26e+26 * exp(-6.66 * logT - (3522.75820463262) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 0.000763358778625954) + exp(-48097 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[27] *= Corr * k_f; + qr[27] *= Corr * k_f * exp(-(g_RT[0] - g_RT[35] + g_RT[38])) * (refC); + // reaction 221: N-C3H7 + O2 <=> C3H6 + HO2 + k_f = 37000000000 * exp((-1.63) * logT - (1719.88385605406) * invT); + qf[233] *= k_f; + qr[233] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[35] - g_RT[38])); + // reaction 222: C3H8 + H <=> H2 + N-C3H7 + k_f = 5.8e-08 * exp((4.71) * logT - (3125.86115597913) * invT); + qf[234] *= k_f; + qr[234] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[35] + g_RT[37])); + // reaction 223: C3H8 + O <=> N-C3H7 + OH + k_f = 2.35e-06 * exp((4.09) * logT - (1280.89273330599) * invT); + qf[235] *= k_f; + qr[235] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[35] + g_RT[37])); + // reaction 224: C3H8 + OH <=> H2O + N-C3H7 + k_f = 5.36 * exp((2.01) * logT - (184.01627035147) * invT); + qf[236] *= k_f; + qr[236] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[35] + g_RT[37])); + // reaction 225: C3H8 + CH3 <=> CH4 + N-C3H7 + k_f = 9.03e-07 * exp((3.65) * logT - (3599.73022583411) * invT); + qf[237] *= k_f; + qr[237] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[35] + g_RT[37])); + // reaction 226: C3H8 + HO2 <=> H2O2 + N-C3H7 + k_f = 0.00964 * exp((2.6) * logT - (6999.8092395102) * invT); + qf[238] *= k_f; + qr[238] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[35] + g_RT[37])); + // reaction 227: C2H2 + M <=> H2C2 + M + k_f = 2450000000 * exp((-0.64) * logT - (25009.2895913289) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + qf[43] *= Corr * k_f; + qr[43] *= Corr * k_f * exp(-(g_RT[19] - g_RT[33])); + // reaction 228: H2C2 + O2 <=> CO2 + T-CH2 + k_f = 3300000; + qf[239] *= k_f; + qr[239] *= k_f * exp(-(g_RT[1] - g_RT[6] - g_RT[13] + g_RT[33])); + // reaction 229: H2C2 + O2 <=> 2 HCO + k_f = 10000000; + qf[240] *= k_f; + qr[240] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[10] + g_RT[33])); + // reaction 230: C2H2 + S-CH2 <=> C3H3 + H + k_f = 190000000; + qf[241] *= k_f; + qr[241] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[20] - g_RT[39])); + // reaction 231: H + P-C3H4 <=> C2H2 + CH3 + k_f = 3460000 * exp((0.44) * logT - (2749.40980045727) * invT); + qf[242] *= k_f; + qr[242] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[19] + g_RT[40])); + // reaction 232: A-C3H4 + H <=> C2H2 + CH3 + k_f = 89500000 * exp((-0.02) * logT - (5661.1874903031) * invT); + qf[243] *= k_f; + qr[243] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[19] + g_RT[41])); + // reaction 233: C2H2 + CH3 <=> S-C3H5 + k_f = 7.45e+37 * exp((-10.13) * logT - (9321.05210770087) * invT); + qf[244] *= k_f; + qr[244] *= k_f * exp(-(g_RT[14] + g_RT[19] - g_RT[42])) * (refC); + // reaction 234: C2H + C2H2 <=> N-C4H3 + k_f = 78000000; + qf[245] *= k_f; + qr[245] *= k_f * exp(-(g_RT[17] + g_RT[19] - g_RT[43])) * (refC); + // reaction 235: C2H2 + HCCO <=> C3H3 + CO + k_f = 100000 * exp(-(1509.40845341457) * invT); + qf[246] *= k_f; + qr[246] *= k_f * exp(-(-g_RT[9] + g_RT[16] + g_RT[19] - g_RT[39])); + // reaction 236: C2H3 + H2O2 <=> C2H4 + HO2 + k_f = 12100 * exp(-(-299.474302153705) * invT); + qf[247] *= k_f; + qr[247] *= k_f * exp(-(-g_RT[7] + g_RT[8] + g_RT[27] - g_RT[28])); + // reaction 237: C2H3 + HCO <=> C2H4 + CO + k_f = 90000000; + qf[248] *= k_f; + qr[248] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[27] - g_RT[28])); + // reaction 238: C2H3 + HCO <=> C2H3CHO + k_f = 18000000; + qf[249] *= k_f; + qr[249] *= k_f * exp(-(g_RT[10] + g_RT[27] - g_RT[44])) * (refC); + // reaction 239: C2H3 + CH3 <=> C2H2 + CH4 + k_f = 9030000 * exp(-(-384.870170340766) * invT); + qf[250] *= k_f; + qr[250] *= k_f * exp(-(g_RT[14] - g_RT[19] - g_RT[25] + g_RT[27])); + // reaction 240: C3H6 <=> C2H3 + CH3 + k_f = 4.04e+42 * exp((-7.67) * logT - (56275.1122459411) * invT); + qf[251] *= k_f; + qr[251] *= k_f * exp(-(-g_RT[14] - g_RT[27] + g_RT[38])) * (refCinv); + // reaction 241: C2H3 + CH3 <=> A-C3H5 + H + k_f = 1930000000000 * exp((-1.25) * logT - (3859.5158295558) * invT); + qf[252] *= k_f; + qr[252] *= k_f * exp(-(-g_RT[0] + g_RT[14] + g_RT[27] - g_RT[45])); + // reaction 242: A-C3H5 + H <=> C3H6 + k_f = 5.93e+48 * exp((-11.76) * logT - (11850.3700350351) * invT); + qf[253] *= k_f; + qr[253] *= k_f * exp(-(g_RT[0] - g_RT[38] + g_RT[45])) * (refC); + // reaction 243: C2H + CH3 <=> C3H3 + H + k_f = 24100000; + qf[254] *= k_f; + qr[254] *= k_f * exp(-(-g_RT[0] + g_RT[14] + g_RT[17] - g_RT[39])); + // reaction 244: C2O + H <=> CH + CO + k_f = 50000000; + qf[255] *= k_f; + qr[255] *= k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[12] + g_RT[46])); + // reaction 245: C2O + O <=> 2 CO + k_f = 50000000; + qf[256] *= k_f; + qr[256] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[9] + g_RT[46])); + // reaction 246: C2O + OH <=> 2 CO + H + k_f = 20000000; + qf[257] *= k_f; + qr[257] *= k_f * exp(-(-g_RT[0] + g_RT[3] - 2.000000 * g_RT[9] + g_RT[46])) * + (refCinv); + // reaction 247: C2O + O2 <=> 2 CO + O + k_f = 20000000; + qf[258] *= k_f; + qr[258] *= + k_f * exp(-(g_RT[1] - g_RT[2] - 2.000000 * g_RT[9] + g_RT[46])) * (refCinv); + // reaction 248: CH3 + HCCO <=> C2H4 + CO + k_f = 50000000; + qf[259] *= k_f; + qr[259] *= k_f * exp(-(-g_RT[9] + g_RT[14] + g_RT[16] - g_RT[28])); + // reaction 249: HCCO + OH <=> C2O + H2O + k_f = 30000000; + qf[260] *= k_f; + qr[260] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[16] - g_RT[46])); + // reaction 250: HCCO + OH <=> 2 HCO + k_f = 10000000; + qf[261] *= k_f; + qr[261] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[10] + g_RT[16])); + // reaction 251: CH2CO + OH <=> CH2OH + CO + k_f = 5000000; + qf[262] *= k_f; + qr[262] *= k_f * exp(-(g_RT[3] - g_RT[9] + g_RT[18] - g_RT[23])); + // reaction 252: CH2CO + T-CH2 <=> C2H4 + CO + k_f = 1000000; + qf[263] *= k_f; + qr[263] *= k_f * exp(-(-g_RT[9] + g_RT[13] + g_RT[18] - g_RT[28])); + // reaction 253: CH2CO + T-CH2 <=> CH3 + HCCO + k_f = 36000000 * exp(-(5534.90023585274) * invT); + qf[264] *= k_f; + qr[264] *= k_f * exp(-(g_RT[13] - g_RT[14] - g_RT[16] + g_RT[18])); + // reaction 254: CH2CO + CH3 <=> C2H5 + CO + k_f = 90000; + qf[265] *= k_f; + qr[265] *= k_f * exp(-(-g_RT[9] + g_RT[14] + g_RT[18] - g_RT[29])); + // reaction 255: CH2CO + CH3 <=> CH4 + HCCO + k_f = 7500000 * exp(-(6541.57511146177) * invT); + qf[266] *= k_f; + qr[266] *= k_f * exp(-(g_RT[14] - g_RT[16] + g_RT[18] - g_RT[25])); + // reaction 256: CH2CHO + CH3 <=> C2H5 + HCO + k_f = 490000000 * exp((-0.5) * logT); + qf[267] *= k_f; + qr[267] *= k_f * exp(-(-g_RT[10] + g_RT[14] - g_RT[29] + g_RT[31])); + // reaction 257: C2H + C2H4 <=> C4H4 + H + k_f = 12000000; + qf[268] *= k_f; + qr[268] *= k_f * exp(-(-g_RT[0] + g_RT[17] + g_RT[28] - g_RT[47])); + // reaction 258: C2H4 + O2 <=> C2H3 + HO2 + k_f = 42200000 * exp(-(31250.1877128057) * invT); + qf[269] *= k_f; + qr[269] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[27] + g_RT[28])); + // reaction 259: C2H4 + O2 => CH3 + CO2 + H + k_f = 4900000 * exp((0.42) * logT - (38144.1604231638) * invT); + qf[270] *= k_f; + qr[270] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[6] - g_RT[14] + g_RT[28])) * + (refCinv); + // reaction 260: C2H5 + HCO <=> C2H6 + CO + k_f = 120000000; + qf[271] *= k_f; + qr[271] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[29] - g_RT[36])); + // reaction 261: C2H5 + HO2 <=> C2H6 + O2 + k_f = 300000; + qf[272] *= k_f; + qr[272] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[29] - g_RT[36])); + // reaction 262: C2H5 + HO2 <=> C2H4 + H2O2 + k_f = 300000; + qf[273] *= k_f; + qr[273] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[28] + g_RT[29])); + // reaction 263: C2H5 + HO2 <=> C2H5O + OH + k_f = 31000000; + qf[274] *= k_f; + qr[274] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[29] - g_RT[34])); + // reaction 264: C2H6 + HO2 <=> C2H5 + H2O2 + k_f = 0.000261 * exp((3.37) * logT - (8007.6868029505) * invT); + qf[275] *= k_f; + qr[275] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[29] + g_RT[36])); + // reaction 265: C3H2 + O <=> C3H2O + k_f = 136000000; + qf[276] *= k_f; + qr[276] *= k_f * exp(-(g_RT[2] + g_RT[48] - g_RT[49])) * (refC); + // reaction 266: C3H2 + OH <=> C2H2 + HCO + k_f = 10000000; + qf[277] *= k_f; + qr[277] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[19] + g_RT[48])); + // reaction 267: C3H2 + O2 <=> CO + H + HCCO + k_f = 125000 * exp(-(502.733577805547) * invT); + qf[278] *= k_f; + qr[278] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] - g_RT[16] + g_RT[48])) * + (refCinv); + // reaction 268: C3H2 + CH <=> C4H2 + H + k_f = 50000000; + qf[279] *= k_f; + qr[279] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[48] - g_RT[50])); + // reaction 269: C3H2 + T-CH2 <=> H + N-C4H3 + k_f = 50000000; + qf[280] *= k_f; + qr[280] *= k_f * exp(-(-g_RT[0] + g_RT[13] - g_RT[43] + g_RT[48])); + // reaction 270: C3H2 + CH3 <=> C4H4 + H + k_f = 5000000; + qf[281] *= k_f; + qr[281] *= k_f * exp(-(-g_RT[0] + g_RT[14] - g_RT[47] + g_RT[48])); + // reaction 271: C3H2 + HCCO <=> CO + N-C4H3 + k_f = 10000000; + qf[282] *= k_f; + qr[282] *= k_f * exp(-(-g_RT[9] + g_RT[16] - g_RT[43] + g_RT[48])); + // reaction 272: C2H + HCO <=> C3H2O + k_f = 50000000; + qf[283] *= k_f; + qr[283] *= k_f * exp(-(g_RT[10] + g_RT[17] - g_RT[49])) * (refC); + // reaction 273: C3H2O + H <=> C2H2 + HCO + k_f = 3460000 * exp((0.44) * logT - (2749.40980045727) * invT); + qf[284] *= k_f; + qr[284] *= k_f * exp(-(g_RT[0] - g_RT[10] - g_RT[19] + g_RT[49])); + // reaction 274: C3H2O + H => C2H + CO + H2 + k_f = 2050 * exp((1.16) * logT - (1209.93415126087) * invT); + qf[285] *= k_f; + qr[285] *= + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[17] + g_RT[49])) * (refCinv); + // reaction 275: C3H2O + O => C2H + CO + OH + k_f = 2920000 * exp(-(910.454816940505) * invT); + qf[286] *= k_f; + qr[286] *= + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[17] + g_RT[49])) * (refCinv); + // reaction 276: C3H2O + O2 => C2H + CO + HO2 + k_f = 30100000 * exp(-(19700.4996999222) * invT); + qf[287] *= k_f; + qr[287] *= + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] - g_RT[17] + g_RT[49])) * (refCinv); + // reaction 277: C3H2O + OH => C2H + CO + H2O + k_f = 23400 * exp((0.73) * logT - (-560.467625873323) * invT); + qf[288] *= k_f; + qr[288] *= + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[17] + g_RT[49])) * (refCinv); + // reaction 278: C3H2O + HO2 => C2H + CO + H2O2 + k_f = 3010000 * exp(-(6000.35552305548) * invT); + qf[289] *= k_f; + qr[289] *= + k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[17] + g_RT[49])) * (refCinv); + // reaction 279: C3H2O + CH3 => C2H + CH4 + CO + k_f = 2.72 * exp((1.77) * logT - (2979.12820839713) * invT); + qf[290] *= k_f; + qr[290] *= k_f * + exp(-(-g_RT[9] + g_RT[14] - g_RT[17] - g_RT[25] + g_RT[49])) * + (refCinv); + // reaction 280: C3H2 + H (+M) <=> C3H3 (+M) + k_f = 10200000 * exp((0.27) * logT - (140.719508425632) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 2.8e+18 * exp(-3.86 * logT - (1670.57365497185) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.218) * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[28] *= Corr * k_f; + qr[28] *= Corr * k_f * exp(-(g_RT[0] - g_RT[39] + g_RT[48])) * (refC); + // reaction 281: C3H3 + H <=> C3H2 + H2 + k_f = 11000 * exp((1.13) * logT - (7009.43074216039) * invT); + qf[291] *= k_f; + qr[291] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[39] - g_RT[48])); + // reaction 282: C3H3 + H <=> P-C3H4 + k_f = 7.94e+23 * exp((-5.06) * logT - (2446.32743480975) * invT); + qf[292] *= k_f; + qr[292] *= k_f * exp(-(g_RT[0] + g_RT[39] - g_RT[40])) * (refC); + // reaction 283: C3H3 + H <=> A-C3H4 + k_f = 3.16e+23 * exp((-5) * logT - (2370.55306927287) * invT); + qf[293] *= k_f; + qr[293] *= k_f * exp(-(g_RT[0] + g_RT[39] - g_RT[41])) * (refC); + // reaction 284: C3H3 + OH <=> C2H3CHO + k_f = 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); + qf[294] *= k_f; + qr[294] *= k_f * exp(-(g_RT[3] + g_RT[39] - g_RT[44])) * (refC); + // reaction 285: C3H3 + OH <=> C2H4 + CO + k_f = 1280 * exp((0.73) * logT - (1297.73036294382) * invT); + qf[295] *= k_f; + qr[295] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[28] + g_RT[39])); + // reaction 286: C3H3 + OH <=> C3H2 + H2O + k_f = 0.113 * exp((2.28) * logT - (1241.20403487397) * invT); + qf[296] *= k_f; + qr[296] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[39] - g_RT[48])); + // reaction 287: C3H3 + OH <=> C2H2 + CH2O + k_f = 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + qf[297] *= k_f; + qr[297] *= k_f * exp(-(g_RT[3] - g_RT[15] - g_RT[19] + g_RT[39])); + // reaction 288: C3H3 + O <=> C3H2O + H + k_f = 138000000; + qf[298] *= k_f; + qr[298] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[39] - g_RT[49])); + // reaction 289: C3H3 + O2 <=> CH2CO + HCO + k_f = 0.17 * exp((1.7) * logT - (755.308086706252) * invT); + qf[299] *= k_f; + qr[299] *= k_f * exp(-(g_RT[1] - g_RT[10] - g_RT[18] + g_RT[39])); + // reaction 290: C3H3 + HO2 <=> C2H3 + CO + OH + k_f = 800000; + qf[300] *= k_f; + qr[300] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[9] - g_RT[27] + g_RT[39])) * + (refCinv); + // reaction 291: C3H3 + HO2 <=> A-C3H4 + O2 + k_f = 300000; + qf[301] *= k_f; + qr[301] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[39] - g_RT[41])); + // reaction 292: C3H3 + HO2 <=> O2 + P-C3H4 + k_f = 300000; + qf[302] *= k_f; + qr[302] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[39] - g_RT[40])); + // reaction 293: O2 + P-C3H4 <=> CH3 + CO + HCO + k_f = 400000000 * exp(-(21099.2608728596) * invT); + qf[303] *= k_f; + qr[303] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[10] - g_RT[14] + g_RT[40])) * + (refCinv); + // reaction 294: C3H3 + HCO <=> A-C3H4 + CO + k_f = 25000000; + qf[304] *= k_f; + qr[304] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[39] - g_RT[41])); + // reaction 295: C3H3 + HCO <=> CO + P-C3H4 + k_f = 25000000; + qf[305] *= k_f; + qr[305] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[39] - g_RT[40])); + // reaction 296: C3H3 + CH <=> H + I-C4H3 + k_f = 50000000; + qf[306] *= k_f; + qr[306] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[39] - g_RT[51])); + // reaction 297: C3H3 + T-CH2 <=> C4H4 + H + k_f = 50000000; + qf[307] *= k_f; + qr[307] *= k_f * exp(-(-g_RT[0] + g_RT[13] + g_RT[39] - g_RT[47])); + // reaction 298: A-C3H4 <=> P-C3H4 + k_f = 7.76e+39 * exp((-7.8) * logT - (39475.5660453833) * invT); + qf[308] *= k_f; + qr[308] *= k_f * exp(-(-g_RT[40] + g_RT[41])); + // reaction 299: A-C3H4 + H <=> H + P-C3H4 + k_f = 2470000000 * exp((-0.33) * logT - (3238.91381211881) * invT); + qf[309] *= k_f; + qr[309] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[40] + g_RT[41])); + // reaction 300: A-C3H4 + H <=> A-C3H5 + k_f = 2.01e+43 * exp((-10.77) * logT - (9874.30360658656) * invT); + qf[310] *= k_f; + qr[310] *= k_f * exp(-(g_RT[0] + g_RT[41] - g_RT[45])) * (refC); + // reaction 301: A-C3H4 + H <=> T-C3H5 + k_f = 6.7e+36 * exp((-12.46) * logT - (8232.59445956527) * invT); + qf[311] *= k_f; + qr[311] *= k_f * exp(-(g_RT[0] + g_RT[41] - g_RT[52])) * (refC); + // reaction 302: H + P-C3H4 <=> T-C3H5 + k_f = 8.83e+46 * exp((-12.36) * logT - (8275.8912214911) * invT); + qf[312] *= k_f; + qr[312] *= k_f * exp(-(g_RT[0] + g_RT[40] - g_RT[52])) * (refC); + // reaction 303: H + P-C3H4 <=> S-C3H5 + k_f = 1.53e+43 * exp((-11.97) * logT - (7117.67767914165) * invT); + qf[313] *= k_f; + qr[313] *= k_f * exp(-(g_RT[0] + g_RT[40] - g_RT[42])) * (refC); + // reaction 304: H + P-C3H4 <=> C3H3 + H2 + k_f = 0.085 * exp((2.7) * logT - (2888.92662105163) * invT); + qf[314] *= k_f; + qr[314] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[39] + g_RT[40])); + // reaction 305: O + P-C3H4 <=> C3H3 + OH + k_f = 44.9 * exp((1.92) * logT - (2863.67017659489) * invT); + qf[315] *= k_f; + qr[315] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[39] + g_RT[40])); + // reaction 306: OH + P-C3H4 <=> C3H3 + H2O + k_f = 0.805 * exp((2.22) * logT - (372.843292028033) * invT); + qf[316] *= k_f; + qr[316] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[39] + g_RT[40])); + // reaction 307: CH3 + P-C3H4 <=> C3H3 + CH4 + k_f = 422000000 * exp(-(11199.6957896497) * invT); + qf[317] *= k_f; + qr[317] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[39] + g_RT[40])); + // reaction 308: HO2 + P-C3H4 <=> C3H3 + H2O2 + k_f = 0.00013 * exp((3.37) * logT - (8007.6868029505) * invT); + qf[318] *= k_f; + qr[318] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[39] + g_RT[40])); + // reaction 309: A-C3H4 + H <=> C3H3 + H2 + k_f = 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); + qf[319] *= k_f; + qr[319] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[39] + g_RT[41])); + // reaction 310: A-C3H4 + OH <=> C3H3 + H2O + k_f = 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); + qf[320] *= k_f; + qr[320] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[39] + g_RT[41])); + // reaction 311: A-C3H4 + CH3 <=> C3H3 + CH4 + k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); + qf[321] *= k_f; + qr[321] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[39] + g_RT[41])); + // reaction 312: A-C3H4 + HO2 <=> C3H3 + H2O2 + k_f = 97600 * exp((0.12) * logT - (11760.163415523) * invT); + qf[322] *= k_f; + qr[322] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[39] + g_RT[41])); + // reaction 313: A-C3H4 + O <=> CH2CO + T-CH2 + k_f = 9.63 * exp((2.05) * logT - (90.201587345496) * invT); + qf[323] *= k_f; + qr[323] *= k_f * exp(-(g_RT[2] - g_RT[13] - g_RT[18] + g_RT[41])); + // reaction 314: O + P-C3H4 <=> CH3 + HCCO + k_f = 4.05 * exp((2) * logT - (956.161986695548) * invT); + qf[324] *= k_f; + qr[324] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[16] + g_RT[40])); + // reaction 315: O + P-C3H4 <=> C2H4 + CO + k_f = 6.25 * exp((2) * logT - (956.161986695548) * invT); + qf[325] *= k_f; + qr[325] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[28] + g_RT[40])); + // reaction 316: A-C3H4 + C2H <=> C2H2 + C3H3 + k_f = 10000000; + qf[326] *= k_f; + qr[326] *= k_f * exp(-(g_RT[17] - g_RT[19] - g_RT[39] + g_RT[41])); + // reaction 317: C2H + P-C3H4 <=> C2H2 + C3H3 + k_f = 10000000; + qf[327] *= k_f; + qr[327] *= k_f * exp(-(g_RT[17] - g_RT[19] - g_RT[39] + g_RT[40])); + // reaction 318: OH + P-C3H4 <=> CH3 + HCCOH + k_f = 2.41 * exp((2) * logT - (6397.25257170898) * invT); + qf[328] *= k_f; + qr[328] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[30] + g_RT[40])); + // reaction 319: OH + P-C3H4 <=> CH2CO + CH3 + k_f = 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); + qf[329] *= k_f; + qr[329] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[18] + g_RT[40])); + // reaction 320: OH + P-C3H4 <=> C2H5 + CO + k_f = 1280 * exp((0.73) * logT - (1297.73036294382) * invT); + qf[330] *= k_f; + qr[330] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[29] + g_RT[40])); + // reaction 321: C2H3CHO + H => C2H3 + CO + H2 + k_f = 4090 * exp((1.16) * logT - (1209.93415126087) * invT); + qf[331] *= k_f; + qr[331] *= + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[27] + g_RT[44])) * (refCinv); + // reaction 322: C2H3CHO + O => C2H3 + CO + OH + k_f = 5840000 * exp(-(910.454816940505) * invT); + qf[332] *= k_f; + qr[332] *= + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[27] + g_RT[44])) * (refCinv); + // reaction 323: C2H3CHO + OH => C2H3 + CO + H2O + k_f = 289 * exp((1.35) * logT - (-791.38872164445) * invT); + qf[333] *= k_f; + qr[333] *= + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[27] + g_RT[44])) * (refCinv); + // reaction 324: C2H3CHO + HO2 => C2H3 + CO + H2O2 + k_f = 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); + qf[334] *= k_f; + qr[334] *= + k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[27] + g_RT[44])) * (refCinv); + // reaction 325: C2H3CHO + CH3 => C2H3 + CH4 + CO + k_f = 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); + qf[335] *= k_f; + qr[335] *= k_f * + exp(-(-g_RT[9] + g_RT[14] - g_RT[25] - g_RT[27] + g_RT[44])) * + (refCinv); + // reaction 326: A-C3H5 <=> T-C3H5 + k_f = 7.06e+56 * exp((-14.08) * logT - (38177.8356824395) * invT); + qf[336] *= k_f; + qr[336] *= k_f * exp(-(g_RT[45] - g_RT[52])); + // reaction 327: A-C3H5 <=> S-C3H5 + k_f = 5e+51 * exp((-13.02) * logT - (36886.118758652) * invT); + qf[337] *= k_f; + qr[337] *= k_f * exp(-(-g_RT[42] + g_RT[45])); + // reaction 328: T-C3H5 <=> S-C3H5 + k_f = 1.5e+48 * exp((-12.71) * logT - (27123.6651203739) * invT); + qf[338] *= k_f; + qr[338] *= k_f * exp(-(-g_RT[42] + g_RT[52])); + // reaction 329: A-C3H5 + H <=> A-C3H4 + H2 + k_f = 0.00956 * exp((2.8) * logT - (1656.14140099657) * invT); + qf[339] *= k_f; + qr[339] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[41] + g_RT[45])); + // reaction 330: A-C3H5 + OH <=> A-C3H4 + H2O + k_f = 6030000; + qf[340] *= k_f; + qr[340] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[41] + g_RT[45])); + // reaction 331: A-C3H5 + CH3 <=> A-C3H4 + CH4 + k_f = 486000 * exp((-0.32) * logT - (-66.1478307200304) * invT); + qf[341] *= k_f; + qr[341] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[41] + g_RT[45])); + // reaction 332: A-C3H5 + C2H3 <=> A-C3H4 + C2H4 + k_f = 2410000; + qf[342] *= k_f; + qr[342] *= k_f * exp(-(g_RT[27] - g_RT[28] - g_RT[41] + g_RT[45])); + // reaction 333: A-C3H5 + C2H5 <=> A-C3H4 + C2H6 + k_f = 964000 * exp(-(-66.1478307200304) * invT); + qf[343] *= k_f; + qr[343] *= k_f * exp(-(g_RT[29] - g_RT[36] - g_RT[41] + g_RT[45])); + // reaction 334: 2 A-C3H5 <=> A-C3H4 + C3H6 + k_f = 1000000; + qf[344] *= k_f; + qr[344] *= k_f * exp(-(-g_RT[38] - g_RT[41] + 2.000000 * g_RT[45])); + // reaction 335: A-C3H5 + O2 <=> A-C3H4 + HO2 + k_f = 0.0206 * exp((2.19) * logT - (8851.99378917098) * invT); + qf[345] *= k_f; + qr[345] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[41] + g_RT[45])); + // reaction 336: A-C3H5 + O2 <=> C2H3CHO + OH + k_f = 0.336 * exp((1.81) * logT - (9656.61207695944) * invT); + qf[346] *= k_f; + qr[346] *= k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[44] + g_RT[45])); + // reaction 337: A-C3H5 + O2 => C2H2 + CH2O + OH + k_f = 971000000000000 * exp((-2.7) * logT - (12570.7951424678) * invT); + qf[347] *= k_f; + qr[347] *= k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[15] - g_RT[19] + g_RT[45])) * + (refCinv); + // reaction 338: A-C3H5 + O2 <=> CH2CHO + CH2O + k_f = 3080 * exp((0.37) * logT - (8509.22272509144) * invT); + qf[348] *= k_f; + qr[348] *= k_f * exp(-(g_RT[1] - g_RT[15] - g_RT[31] + g_RT[45])); + // reaction 339: A-C3H5 + O <=> C3H5O + k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + qf[349] *= k_f; + qr[349] *= k_f * exp(-(g_RT[2] + g_RT[45] - g_RT[53])) * (refC); + // reaction 340: A-C3H5 + OH <=> C2H3CHO + H2 + k_f = 4.2e+26 * exp((-5.16) * logT - (15160.2424291991) * invT); + qf[350] *= k_f; + qr[350] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[44] + g_RT[45])); + // reaction 341: A-C3H5 + HCO <=> C3H6 + CO + k_f = 60000000; + qf[351] *= k_f; + qr[351] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[45])); + // reaction 342: A-C3H5 + HO2 <=> C3H6 + O2 + k_f = 2660000; + qf[352] *= k_f; + qr[352] *= k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[38] + g_RT[45])); + // reaction 343: A-C3H5 + HO2 <=> C3H5O + OH + k_f = 10600000000 * exp((-0.94) * logT - (1270.06854282453) * invT); + qf[353] *= k_f; + qr[353] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[45] - g_RT[53])); + // reaction 344: A-C3H5 + CH3O2 <=> C3H5O + CH3O + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[354] *= k_f; + qr[354] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[45] - g_RT[53])); + // reaction 345: H + T-C3H5 <=> H2 + P-C3H4 + k_f = 3340000; + qf[355] *= k_f; + qr[355] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[40] + g_RT[52])); + // reaction 346: O + T-C3H5 <=> CH2CO + CH3 + k_f = 60000000; + qf[356] *= k_f; + qr[356] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[18] + g_RT[52])); + // reaction 347: OH + T-C3H5 => CH2CO + CH3 + H + k_f = 5000000; + qf[357] *= k_f; + qr[357] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[14] - g_RT[18] + g_RT[52])) * + (refCinv); + // reaction 348: HO2 + T-C3H5 <=> CH2CO + CH3 + OH + k_f = 20000000; + qf[358] *= k_f; + qr[358] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[14] - g_RT[18] + g_RT[52])) * + (refCinv); + // reaction 349: HCO + T-C3H5 <=> C3H6 + CO + k_f = 90000000; + qf[359] *= k_f; + qr[359] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[52])); + // reaction 350: CH3 + T-C3H5 <=> CH4 + P-C3H4 + k_f = 100000; + qf[360] *= k_f; + qr[360] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[40] + g_RT[52])); + // reaction 351: H + S-C3H5 <=> H2 + P-C3H4 + k_f = 3340000; + qf[361] *= k_f; + qr[361] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[40] + g_RT[42])); + // reaction 352: O + S-C3H5 <=> C2H4 + HCO + k_f = 60000000; + qf[362] *= k_f; + qr[362] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[28] + g_RT[42])); + // reaction 353: OH + S-C3H5 => C2H4 + H + HCO + k_f = 5000000; + qf[363] *= k_f; + qr[363] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[10] - g_RT[28] + g_RT[42])) * + (refCinv); + // reaction 354: HO2 + S-C3H5 <=> C2H4 + HCO + OH + k_f = 20000000; + qf[364] *= k_f; + qr[364] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[10] - g_RT[28] + g_RT[42])) * + (refCinv); + // reaction 355: HCO + S-C3H5 <=> C3H6 + CO + k_f = 90000000; + qf[365] *= k_f; + qr[365] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[42])); + // reaction 356: CH3 + S-C3H5 <=> CH4 + P-C3H4 + k_f = 100000; + qf[366] *= k_f; + qr[366] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[40] + g_RT[42])); + // reaction 357: O2 + T-C3H5 <=> HO2 + P-C3H4 + k_f = 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); + qf[367] *= k_f; + qr[367] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[40] + g_RT[52])); + // reaction 358: O2 + S-C3H5 <=> HO2 + P-C3H4 + k_f = 0.67 * exp((1.61) * logT - (-193.637773001656) * invT); + qf[368] *= k_f; + qr[368] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[40] + g_RT[42])); + // reaction 359: O2 + T-C3H5 => CH2CO + CH3 + O + k_f = 303000 * exp((0.29) * logT - (6.0134391563664) * invT); + qf[369] *= k_f; + qr[369] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[14] - g_RT[18] + g_RT[52])) * + (refCinv); + // reaction 360: O2 + S-C3H5 => C2H3CHO + H + O + k_f = 303000 * exp((0.29) * logT - (6.0134391563664) * invT); + qf[370] *= k_f; + qr[370] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[2] + g_RT[42] - g_RT[44])) * + (refCinv); + // reaction 361: O2 + T-C3H5 => CH2O + CH3 + CO + k_f = 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); + qf[371] *= k_f; + qr[371] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[14] - g_RT[15] + g_RT[52])) * + (refCinv); + // reaction 362: O2 + S-C3H5 <=> CH3CHO + HCO + k_f = 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); + qf[372] *= k_f; + qr[372] *= k_f * exp(-(g_RT[1] - g_RT[10] - g_RT[32] + g_RT[42])); + // reaction 363: O2 + T-C3H5 <=> A-C3H4 + HO2 + k_f = 19.2 * exp((1.02) * logT - (-1023.51250524685) * invT); + qf[373] *= k_f; + qr[373] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[41] + g_RT[52])); + // reaction 364: C3H5O + O2 => C2H3CHO + HO2 + k_f = 1000000 * exp(-(3018.81690682915) * invT); + qf[374] *= k_f; + qr[374] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[44] + g_RT[53])); + // reaction 365: C3H5O <=> C2H3CHO + H + k_f = 100000000000000 * exp(-(14643.0765974182) * invT); + qf[375] *= k_f; + qr[375] *= k_f * exp(-(-g_RT[0] - g_RT[44] + g_RT[53])) * (refCinv); + // reaction 366: C3H5O => C2H3 + CH2O + k_f = 2030000000000 * exp((0.09) * logT - (11856.3834741915) * invT); + qf[376] *= k_f; + qr[376] *= k_f * exp(-(-g_RT[15] - g_RT[27] + g_RT[53])) * (refCinv); + // reaction 367: C3H6 + H <=> C2H4 + CH3 + k_f = 8e+15 * exp((-2.39) * logT - (5626.30954319617) * invT); + qf[377] *= k_f; + qr[377] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[28] + g_RT[38])); + // reaction 368: C3H6 + O <=> CH2CHO + CH3 + k_f = 120 * exp((1.6) * logT - (164.773265051097) * invT); + qf[378] *= k_f; + qr[378] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[31] + g_RT[38])); + // reaction 369: C3H6 + O <=> C2H5 + HCO + k_f = 35 * exp((1.6) * logT - (-489.504011661541) * invT); + qf[379] *= k_f; + qr[379] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[29] + g_RT[38])); + // reaction 370: C3H6 + H <=> A-C3H5 + H2 + k_f = 0.66 * exp((2.54) * logT - (3400.07901367609) * invT); + qf[380] *= k_f; + qr[380] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[38] - g_RT[45])); + // reaction 371: C3H6 + O <=> A-C3H5 + OH + k_f = 0.0965 * exp((2.68) * logT - (1870.22486712987) * invT); + qf[381] *= k_f; + qr[381] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[38] - g_RT[45])); + // reaction 372: C3H6 + OH <=> A-C3H5 + H2O + k_f = 200 * exp((1.46) * logT - (270.609794203146) * invT); + qf[382] *= k_f; + qr[382] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[38] - g_RT[45])); + // reaction 373: C3H6 + HO2 <=> A-C3H5 + H2O2 + k_f = 0.0096 * exp((2.6) * logT - (6999.8092395102) * invT); + qf[383] *= k_f; + qr[383] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[38] - g_RT[45])); + // reaction 374: C3H6 + CH3 <=> A-C3H5 + CH4 + k_f = 4.52e-07 * exp((3.65) * logT - (3599.73022583411) * invT); + qf[384] *= k_f; + qr[384] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[38] - g_RT[45])); + // reaction 375: C3H6 + H <=> H2 + T-C3H5 + k_f = 0.4 * exp((2.5) * logT - (4926.32509672849) * invT); + qf[385] *= k_f; + qr[385] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[38] - g_RT[52])); + // reaction 376: C3H6 + O <=> OH + T-C3H5 + k_f = 60000 * exp((0.7) * logT - (3839.07013642415) * invT); + qf[386] *= k_f; + qr[386] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[38] - g_RT[52])); + // reaction 377: C3H6 + OH <=> H2O + T-C3H5 + k_f = 1.1 * exp((2) * logT - (730.046610082855) * invT); + qf[387] *= k_f; + qr[387] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[38] - g_RT[52])); + // reaction 378: C3H6 + CH3 <=> CH4 + T-C3H5 + k_f = 8.4e-07 * exp((3.5) * logT - (5868.05482944876) * invT); + qf[388] *= k_f; + qr[388] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[38] - g_RT[52])); + // reaction 379: C3H6 + H <=> H2 + S-C3H5 + k_f = 0.665 * exp((2.53) * logT - (6159.11031678355) * invT); + qf[389] *= k_f; + qr[389] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[38] - g_RT[42])); + // reaction 380: C3H6 + O <=> OH + S-C3H5 + k_f = 121000 * exp((0.7) * logT - (4508.98738711) * invT); + qf[390] *= k_f; + qr[390] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[38] - g_RT[42])); + // reaction 381: C3H6 + OH <=> H2O + S-C3H5 + k_f = 6.55e-08 * exp((4.2) * logT - (-432.977683591697) * invT); + qf[391] *= k_f; + qr[391] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[38] - g_RT[42])); + // reaction 382: C3H6 + CH3 <=> CH4 + S-C3H5 + k_f = 0.114 * exp((2) * logT - (4629.25617023733) * invT); + qf[392] *= k_f; + qr[392] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[38] - g_RT[42])); + // reaction 383: C4H + O2 <=> C2H + 2 CO + k_f = 10000000 * exp(-(-380.059419015673) * invT); + qf[393] *= k_f; + qr[393] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[17] + g_RT[54])) * + (refCinv); + // reaction 384: C4H + H <=> C4H2 + k_f = 60000000; + qf[394] *= k_f; + qr[394] *= k_f * exp(-(g_RT[0] - g_RT[50] + g_RT[54])) * (refC); + // reaction 385: C4H2 + H <=> C4H + H2 + k_f = 3200 * exp((1.8) * logT - (15150.6209265489) * invT); + qf[395] *= k_f; + qr[395] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[50] - g_RT[54])); + // reaction 386: C4H2 + H2 <=> C4H4 + k_f = 400000000 * exp(-(27123.6651203739) * invT); + qf[396] *= k_f; + qr[396] *= k_f * exp(-(g_RT[4] - g_RT[47] + g_RT[50])) * (refC); + // reaction 387: 2 C4H2 => C8H2 + 2 H + k_f = 151000000 * exp(-(28179.6501970651) * invT); + qf[397] *= k_f; + qr[397] *= k_f * + exp(-(-2.000000 * g_RT[0] + 2.000000 * g_RT[50] - g_RT[55])) * + (refCinv); + // reaction 388: 2 C4H2 <=> C8H2 + H2 + k_f = 15100000 * exp(-(21487.7340745275) * invT); + qf[398] *= k_f; + qr[398] *= k_f * exp(-(-g_RT[4] + 2.000000 * g_RT[50] - g_RT[55])); + // reaction 389: C4H2 + O2 <=> 2 HCCO + k_f = 9560000 * exp(-(15649.7514730273) * invT); + qf[399] *= k_f; + qr[399] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[16] + g_RT[50])); + // reaction 390: C4H2 + O <=> C3H2 + CO + k_f = 20.6 * exp((2) * logT - (956.161986695548) * invT); + qf[400] *= k_f; + qr[400] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[48] + g_RT[50])); + // reaction 391: C4H2 + H (+M) <=> I-C4H3 (+M) + k_f = 43100 * exp((1.16) * logT - (881.590308989946) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 2.3e+33 * exp(-8.1 * logT - (1261.64972800562) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.9252) * exp(-T * 1) + 0.0748 * exp(-T * -0.00023719165085389) + 0.0); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[29] *= Corr * k_f; + qr[29] *= Corr * k_f * exp(-(g_RT[0] + g_RT[50] - g_RT[51])) * (refC); + // reaction 392: C4H2 + H <=> N-C4H3 + k_f = 1.37e+33 * exp((-7.87) * logT - (7770.75226802301) * invT); + qf[401] *= k_f; + qr[401] *= k_f * exp(-(g_RT[0] - g_RT[43] + g_RT[50])) * (refC); + // reaction 393: C4H2 + OH <=> C4H + H2O + k_f = 9150 * exp((1.03) * logT - (10943.5182494218) * invT); + qf[402] *= k_f; + qr[402] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[50] - g_RT[54])); + // reaction 394: C4H2 + OH <=> C3H3 + CO + k_f = 3300000 * exp((-0.25) * logT - (1195.50189728559) * invT); + qf[403] *= k_f; + qr[403] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[39] + g_RT[50])); + // reaction 395: N-C4H3 <=> I-C4H3 + k_f = 4.1e+43 * exp((-9.5) * logT - (26670.2417436506) * invT); + qf[404] *= k_f; + qr[404] *= k_f * exp(-(g_RT[43] - g_RT[51])); + // reaction 396: H + N-C4H3 <=> H + I-C4H3 + k_f = 250000000000000 * exp((-1.67) * logT - (5435.07714585706) * invT); + qf[405] *= k_f; + qr[405] *= k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[43] - g_RT[51])); + // reaction 397: H + N-C4H3 <=> C4H4 + k_f = 2e+41 * exp((-10.26) * logT - (6576.45305856869) * invT); + qf[406] *= k_f; + qr[406] *= k_f * exp(-(g_RT[0] + g_RT[43] - g_RT[47])) * (refC); + // reaction 398: H + I-C4H3 <=> C4H4 + k_f = 3.4e+37 * exp((-9.01) * logT - (6098.97592521989) * invT); + qf[407] *= k_f; + qr[407] *= k_f * exp(-(g_RT[0] - g_RT[47] + g_RT[51])) * (refC); + // reaction 399: H + N-C4H3 <=> 2 C2H2 + k_f = 6.3e+19 * exp((-3.34) * logT - (5036.97740937229) * invT); + qf[408] *= k_f; + qr[408] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[19] + g_RT[43])); + // reaction 400: H + I-C4H3 <=> 2 C2H2 + k_f = 2.8e+17 * exp((-2.55) * logT - (5424.2529553756) * invT); + qf[409] *= k_f; + qr[409] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[19] + g_RT[51])); + // reaction 401: H + N-C4H3 <=> C4H2 + H2 + k_f = 15000000; + qf[410] *= k_f; + qr[410] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[43] - g_RT[50])); + // reaction 402: H + I-C4H3 <=> C4H2 + H2 + k_f = 30000000; + qf[411] *= k_f; + qr[411] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[50] + g_RT[51])); + // reaction 403: N-C4H3 + OH <=> C4H2 + H2O + k_f = 2500000; + qf[412] *= k_f; + qr[412] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[43] - g_RT[50])); + // reaction 404: I-C4H3 + OH <=> C4H2 + H2O + k_f = 5000000; + qf[413] *= k_f; + qr[413] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[50] + g_RT[51])); + // reaction 405: N-C4H3 + O2 <=> C4H2 + HO2 + k_f = 0.67 * exp((1.61) * logT - (-193.637773001656) * invT); + qf[414] *= k_f; + qr[414] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[43] - g_RT[50])); + // reaction 406: I-C4H3 + O2 <=> C4H2 + HO2 + k_f = 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); + qf[415] *= k_f; + qr[415] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[50] + g_RT[51])); + // reaction 407: I-C4H3 + O <=> C2H + CH2CO + k_f = 20000000; + qf[416] *= k_f; + qr[416] *= k_f * exp(-(g_RT[2] - g_RT[17] - g_RT[18] + g_RT[51])); + // reaction 408: I-C4H3 + O2 <=> CH2CO + HCCO + k_f = 163000 * exp(-(-905.644065615412) * invT); + qf[417] *= k_f; + qr[417] *= k_f * exp(-(g_RT[1] - g_RT[16] - g_RT[18] + g_RT[51])); + // reaction 409: I-C4H3 + O2 <=> C2H2 + CO + HCO + k_f = 0.17 * exp((1.7) * logT - (755.308086706252) * invT); + qf[418] *= k_f; + qr[418] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[10] - g_RT[19] + g_RT[51])) * + (refCinv); + // reaction 410: C4H4 + H <=> H2 + N-C4H3 + k_f = 0.127 * exp((2.75) * logT - (5862.04139029239) * invT); + qf[419] *= k_f; + qr[419] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[43] + g_RT[47])); + // reaction 411: C4H4 + H <=> H2 + I-C4H3 + k_f = 0.0635 * exp((2.75) * logT - (5862.04139029239) * invT); + qf[420] *= k_f; + qr[420] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[47] - g_RT[51])); + // reaction 412: C4H4 + OH <=> H2O + N-C4H3 + k_f = 6.55e-08 * exp((4.2) * logT - (-432.977683591697) * invT); + qf[421] *= k_f; + qr[421] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[43] + g_RT[47])); + // reaction 413: C4H4 + OH <=> H2O + I-C4H3 + k_f = 3.28e-08 * exp((4.2) * logT - (-432.977683591697) * invT); + qf[422] *= k_f; + qr[422] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[47] - g_RT[51])); + // reaction 414: C4H4 + CH3 <=> CH4 + N-C4H3 + k_f = 0.114 * exp((2) * logT - (4629.25617023733) * invT); + qf[423] *= k_f; + qr[423] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[43] + g_RT[47])); + // reaction 415: C4H4 + CH3 <=> CH4 + I-C4H3 + k_f = 0.0568 * exp((2) * logT - (4629.25617023733) * invT); + qf[424] *= k_f; + qr[424] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[47] - g_RT[51])); + // reaction 416: C4H4 + O <=> A-C3H4 + CO + k_f = 6.25 * exp((2) * logT - (956.161986695548) * invT); + qf[425] *= k_f; + qr[425] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[41] + g_RT[47])); + // reaction 417: C4H4 + O <=> C3H2 + CH2O + k_f = 0.0358 * exp((2.47) * logT - (467.855630698622) * invT); + qf[426] *= k_f; + qr[426] *= k_f * exp(-(g_RT[2] - g_RT[15] + g_RT[47] - g_RT[48])); + // reaction 418: C4H4 + O <=> C3H3 + HCO + k_f = 195 * exp((1.36) * logT - (446.207249735703) * invT); + qf[427] *= k_f; + qr[427] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[39] + g_RT[47])); + // reaction 419: C2H + C4H2 <=> C6H2 + H + k_f = 78000000; + qf[428] *= k_f; + qr[428] *= k_f * exp(-(-g_RT[0] + g_RT[17] + g_RT[50] - g_RT[56])); + // reaction 420: C2H2 + C4H <=> C6H2 + H + k_f = 78000000; + qf[429] *= k_f; + qr[429] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[54] - g_RT[56])); + // reaction 421: C2H + C6H2 <=> C8H2 + H + k_f = 78000000; + qf[430] *= k_f; + qr[430] *= k_f * exp(-(-g_RT[0] + g_RT[17] - g_RT[55] + g_RT[56])); + // reaction 422: C4H + C4H2 <=> C8H2 + H + k_f = 78000000; + qf[431] *= k_f; + qr[431] *= k_f * exp(-(-g_RT[0] + g_RT[50] + g_RT[54] - g_RT[55])); + // reaction 423: C2H4 + H2C2 <=> C4H6 + k_f = 1000000; + qf[432] *= k_f; + qr[432] *= k_f * exp(-(g_RT[28] + g_RT[33] - g_RT[57])) * (refC); + // reaction 424: C2H2 + H2C2 <=> C4H4 + k_f = 190000000; + qf[433] *= k_f; + qr[433] *= k_f * exp(-(g_RT[19] + g_RT[33] - g_RT[47])) * (refC); + // reaction 425: C2H2 + C2H3 <=> N-C4H5 + k_f = 1320000 * exp((0.16) * logT - (4183.04892050163) * invT); + qf[434] *= k_f; + qr[434] *= k_f * exp(-(g_RT[19] + g_RT[27] - g_RT[58])) * (refC); + // reaction 426: 2 C2H3 <=> C4H6 + k_f = 84300000; + qf[435] *= k_f; + qr[435] *= k_f * exp(-(2.000000 * g_RT[27] - g_RT[57])) * (refC); + // reaction 427: 2 C2H3 <=> H + I-C4H5 + k_f = 1.2e+16 * exp((-2.44) * logT - (6871.12164156396) * invT); + qf[436] *= k_f; + qr[436] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[27] - g_RT[59])); + // reaction 428: 2 C2H3 <=> H + N-C4H5 + k_f = 240000000000000 * exp((-2.04) * logT - (7731.06356959099) * invT); + qf[437] *= k_f; + qr[437] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[27] - g_RT[58])); + // reaction 429: 2 C2H3 <=> C2H2 + C2H4 + k_f = 960000; + qf[438] *= k_f; + qr[438] *= k_f * exp(-(-g_RT[19] + 2.000000 * g_RT[27] - g_RT[28])); + // reaction 430: C3H3 + CH3 (+M) <=> C4H6 (+M) + k_f = 1500000; + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 2.6e+45 * exp(-11.94 * logT - (4917.90628190958) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.825) * exp(-T * 0.000745934656124124) + + 0.175 * exp(-T * 1.66666666666667e-05) + exp(-9769.8 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[30] *= Corr * k_f; + qr[30] *= Corr * k_f * exp(-(g_RT[14] + g_RT[39] - g_RT[57])) * (refC); + // reaction 431: C2H3 + C3H6 <=> C4H6 + CH3 + k_f = 723000 * exp(-(2516.0833290236) * invT); + qf[439] *= k_f; + qr[439] *= k_f * exp(-(-g_RT[14] + g_RT[27] + g_RT[38] - g_RT[57])); + // reaction 432: C4H6 <=> H + I-C4H5 + k_f = 5.7e+36 * exp((-6.27) * logT - (56538.5109453233) * invT); + qf[440] *= k_f; + qr[440] *= k_f * exp(-(-g_RT[0] + g_RT[57] - g_RT[59])) * (refCinv); + // reaction 433: C4H6 <=> H + N-C4H5 + k_f = 5.3e+44 * exp((-8.62) * logT - (62202.1038112889) * invT); + qf[441] *= k_f; + qr[441] *= k_f * exp(-(-g_RT[0] + g_RT[57] - g_RT[58])) * (refCinv); + // reaction 434: C4H6 <=> C4H4 + H2 + k_f = 2.5e+15 * exp(-(47654.0395525413) * invT); + qf[442] *= k_f; + qr[442] *= k_f * exp(-(-g_RT[4] - g_RT[47] + g_RT[57])) * (refCinv); + // reaction 435: CH3 + P-C3H4 <=> C4H6 + H + k_f = 89.4 * exp((1.14) * logT - (6230.07393099533) * invT); + qf[443] *= k_f; + qr[443] *= k_f * exp(-(-g_RT[0] + g_RT[14] + g_RT[40] - g_RT[57])); + // reaction 436: A-C3H4 + CH3 <=> C4H6 + H + k_f = 283 * exp((1.06) * logT - (5616.68804054598) * invT); + qf[444] *= k_f; + qr[444] *= k_f * exp(-(-g_RT[0] + g_RT[14] + g_RT[41] - g_RT[57])); + // reaction 437: C4H6 + H <=> H2 + N-C4H5 + k_f = 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); + qf[445] *= k_f; + qr[445] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[57] - g_RT[58])); + // reaction 438: C4H6 + H <=> H2 + I-C4H5 + k_f = 0.665 * exp((2.53) * logT - (4649.70186336898) * invT); + qf[446] *= k_f; + qr[446] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[57] - g_RT[59])); + // reaction 439: N-C4H5 + OH <=> C4H6 + O + k_f = 220000; + qf[447] *= k_f; + qr[447] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[57] + g_RT[58])); + // reaction 440: C4H6 + O <=> I-C4H5 + OH + k_f = 7.5 * exp((1.9) * logT - (1882.25174544261) * invT); + qf[448] *= k_f; + qr[448] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[57] - g_RT[59])); + // reaction 441: C4H6 + OH <=> H2O + N-C4H5 + k_f = 6.2 * exp((2) * logT - (1725.89729521042) * invT); + qf[449] *= k_f; + qr[449] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[57] - g_RT[58])); + // reaction 442: C4H6 + OH <=> H2O + I-C4H5 + k_f = 3.1 * exp((2) * logT - (216.488841795848) * invT); + qf[450] *= k_f; + qr[450] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[57] - g_RT[59])); + // reaction 443: C4H6 + CH3 <=> CH4 + N-C4H5 + k_f = 200000000 * exp(-(11490.7563091511) * invT); + qf[451] *= k_f; + qr[451] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[57] - g_RT[58])); + // reaction 444: C4H6 + CH3 <=> CH4 + I-C4H5 + k_f = 100000000 * exp(-(9963.30753826744) * invT); + qf[452] *= k_f; + qr[452] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[57] - g_RT[59])); + // reaction 445: C2H3 + C4H6 <=> C2H4 + N-C4H5 + k_f = 50000000 * exp(-(11490.7563091511) * invT); + qf[453] *= k_f; + qr[453] *= k_f * exp(-(g_RT[27] - g_RT[28] + g_RT[57] - g_RT[58])); + // reaction 446: C2H3 + C4H6 <=> C2H4 + I-C4H5 + k_f = 25000000 * exp(-(9963.30753826744) * invT); + qf[454] *= k_f; + qr[454] *= k_f * exp(-(g_RT[27] - g_RT[28] + g_RT[57] - g_RT[59])); + // reaction 447: C4H6 + O => A-C3H5 + CO + H + k_f = 7660 * exp((0.88) * logT - (573.697192017329) * invT); + qf[455] *= k_f; + qr[455] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[9] - g_RT[45] + g_RT[57])) * + (refCinv); + // reaction 448: C4H6 + O <=> CH2O + P-C3H4 + k_f = 0.0715 * exp((2.47) * logT - (467.855630698622) * invT); + qf[456] *= k_f; + qr[456] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[40] + g_RT[57])); + // reaction 449: C4H6 + O <=> A-C3H5 + HCO + k_f = 389 * exp((1.36) * logT - (446.207249735703) * invT); + qf[457] *= k_f; + qr[457] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[45] + g_RT[57])); + // reaction 450: C4H6 + OH <=> A-C3H5 + CH2O + k_f = 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + qf[458] *= k_f; + qr[458] *= k_f * exp(-(g_RT[3] - g_RT[15] - g_RT[45] + g_RT[57])); + // reaction 451: C4H4 + H <=> N-C4H5 + k_f = 1.3e+45 * exp((-11.92) * logT - (8303.55807377705) * invT); + qf[459] *= k_f; + qr[459] *= k_f * exp(-(g_RT[0] + g_RT[47] - g_RT[58])) * (refC); + // reaction 452: C4H4 + H <=> I-C4H5 + k_f = 4.9e+45 * exp((-11.92) * logT - (8907.31742940955) * invT); + qf[460] *= k_f; + qr[460] *= k_f * exp(-(g_RT[0] + g_RT[47] - g_RT[59])) * (refC); + // reaction 453: N-C4H5 <=> I-C4H5 + k_f = 1.5e+67 * exp((-16.89) * logT - (29743.1846350537) * invT); + qf[461] *= k_f; + qr[461] *= k_f * exp(-(g_RT[58] - g_RT[59])); + // reaction 454: H + N-C4H5 <=> H + I-C4H5 + k_f = 3.1e+20 * exp((-3.35) * logT - (8767.80564098185) * invT); + qf[462] *= k_f; + qr[462] *= k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[58] - g_RT[59])); + // reaction 455: H + N-C4H5 <=> C4H4 + H2 + k_f = 15000000; + qf[463] *= k_f; + qr[463] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[47] + g_RT[58])); + // reaction 456: N-C4H5 + OH <=> C4H4 + H2O + k_f = 2000000; + qf[464] *= k_f; + qr[464] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[47] + g_RT[58])); + // reaction 457: HCO + N-C4H5 <=> C4H6 + CO + k_f = 5000000; + qf[465] *= k_f; + qr[465] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[57] + g_RT[58])); + // reaction 458: H2O2 + N-C4H5 <=> C4H6 + HO2 + k_f = 12100 * exp(-(-299.474302153705) * invT); + qf[466] *= k_f; + qr[466] *= k_f * exp(-(-g_RT[7] + g_RT[8] - g_RT[57] + g_RT[58])); + // reaction 459: HO2 + N-C4H5 <=> C4H6 + O2 + k_f = 600000; + qf[467] *= k_f; + qr[467] *= k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[57] + g_RT[58])); + // reaction 460: N-C4H5 + O <=> A-C3H5 + CO + k_f = 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); + qf[468] *= k_f; + qr[468] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[45] + g_RT[58])); + // reaction 461: N-C4H5 + O2 <=> C4H4 + HO2 + k_f = 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); + qf[469] *= k_f; + qr[469] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[47] + g_RT[58])); + // reaction 462: N-C4H5 + O2 => A-C3H5 + CO + O + k_f = 303000 * exp((0.29) * logT - (6.0134391563664) * invT); + qf[470] *= k_f; + qr[470] *= + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[9] - g_RT[45] + g_RT[58])) * (refCinv); + // reaction 463: N-C4H5 + O2 <=> C2H3CHO + HCO + k_f = 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); + qf[471] *= k_f; + qr[471] *= k_f * exp(-(g_RT[1] - g_RT[10] - g_RT[44] + g_RT[58])); + // reaction 464: H + I-C4H5 <=> C4H4 + H2 + k_f = 30000000; + qf[472] *= k_f; + qr[472] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[47] + g_RT[59])); + // reaction 465: H + I-C4H5 <=> C3H3 + CH3 + k_f = 20000000 * exp(-(1006.67487560903) * invT); + qf[473] *= k_f; + qr[473] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[39] + g_RT[59])); + // reaction 466: I-C4H5 + OH <=> C4H4 + H2O + k_f = 4000000; + qf[474] *= k_f; + qr[474] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[47] + g_RT[59])); + // reaction 467: HCO + I-C4H5 <=> C4H6 + CO + k_f = 5000000; + qf[475] *= k_f; + qr[475] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[57] + g_RT[59])); + // reaction 468: HO2 + I-C4H5 <=> C4H6 + O2 + k_f = 600000; + qf[476] *= k_f; + qr[476] *= k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[57] + g_RT[59])); + // reaction 469: H2O2 + I-C4H5 <=> C4H6 + HO2 + k_f = 12100 * exp(-(-299.474302153705) * invT); + qf[477] *= k_f; + qr[477] *= k_f * exp(-(-g_RT[7] + g_RT[8] - g_RT[57] + g_RT[59])); + // reaction 470: I-C4H5 + O2 <=> CH2CHO + CH2CO + k_f = 21600 * exp(-(1258.0416645118) * invT); + qf[478] *= k_f; + qr[478] *= k_f * exp(-(g_RT[1] - g_RT[18] - g_RT[31] + g_RT[59])); + // reaction 471: I-C4H5 + O <=> C3H3 + CH2O + k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + qf[479] *= k_f; + qr[479] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[39] + g_RT[59])); + // reaction 472: C2H3 + N-C4H5 <=> A1 + H2 + k_f = 1.84e-19 * exp((7.07) * logT - (-1817.30660255385) * invT); + qf[480] *= k_f; + qr[480] *= k_f * exp(-(-g_RT[4] + g_RT[27] + g_RT[58] - g_RT[60])); + // reaction 473: N-C7H16 => C2H5 + C5H11 + k_f = 8.1e+77 * exp((-17.62) * logT - (60586.8537965557) * invT); + qf[481] *= k_f; + qr[481] *= k_f * exp(-(-g_RT[29] + g_RT[61] - g_RT[62])) * (refCinv); + // reaction 474: N-C7H16 => N-C3H7 + P-C4H9 + k_f = 1.42e+78 * exp((-17.71) * logT - (60738.3974954627) * invT); + qf[482] *= k_f; + qr[482] *= k_f * exp(-(-g_RT[35] + g_RT[61] - g_RT[63])) * (refCinv); + // reaction 475: H + N-C7H16 => C7H15 + H2 + k_f = 1.75 * exp((2.6) * logT - (2194.95561374032) * invT); + qf[483] *= k_f; + qr[483] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[61] - g_RT[64])); + // reaction 476: N-C7H16 + O => C7H15 + OH + k_f = 0.172 * exp((2.81) * logT - (1137.76784921781) * invT); + qf[484] *= k_f; + qr[484] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[61] - g_RT[64])); + // reaction 477: N-C7H16 + OH => C7H15 + H2O + k_f = 740 * exp((1.5) * logT - (129.895317944172) * invT); + qf[485] *= k_f; + qr[485] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[61] - g_RT[64])); + // reaction 478: N-C7H16 + O2 => C7H15 + HO2 + k_f = 28900000 * exp((0.2) * logT - (25216.1569304746) * invT); + qf[486] *= k_f; + qr[486] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[61] - g_RT[64])); + // reaction 479: HO2 + N-C7H16 => C7H15 + H2O2 + k_f = 7570000 * exp((0.21) * logT - (8873.6421701339) * invT); + qf[487] *= k_f; + qr[487] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[61] - g_RT[64])); + // reaction 480: C7H15 + H => N-C7H16 + k_f = 1.21e+75 * exp((-19.78) * logT - (19636.7572448647) * invT); + qf[488] *= k_f; + qr[488] *= k_f * exp(-(g_RT[0] - g_RT[61] + g_RT[64])) * (refC); + // reaction 481: C7H15 + HO2 => N-C7H16 + O2 + k_f = 116 * exp((0.98) * logT - (-769.740340681532) * invT); + qf[489] *= k_f; + qr[489] *= k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[61] + g_RT[64])); + // reaction 482: C7H15 => C2H4 + C5H11 + k_f = 1890000000000 * exp((0.02) * logT - (13981.583193718) * invT); + qf[490] *= k_f; + qr[490] *= k_f * exp(-(-g_RT[28] - g_RT[62] + g_RT[64])) * (refCinv); + // reaction 483: C7H15 => C3H6 + P-C4H9 + k_f = 7.73e+18 * exp((-1.75) * logT - (16089.9452836066) * invT); + qf[491] *= k_f; + qr[491] *= k_f * exp(-(-g_RT[38] - g_RT[63] + g_RT[64])) * (refCinv); + // reaction 484: C7H15 => N-C3H7 + P-C4H8 + k_f = 2.53e+18 * exp((-1.65) * logT - (15943.2123360246) * invT); + qf[492] *= k_f; + qr[492] *= k_f * exp(-(-g_RT[35] + g_RT[64] - g_RT[65])) * (refCinv); + // reaction 485: C7H15 => C2H5 + C5H10 + k_f = 2.49e+16 * exp((-1.18) * logT - (14853.5520000577) * invT); + qf[493] *= k_f; + qr[493] *= k_f * exp(-(-g_RT[29] + g_RT[64] - g_RT[66])) * (refCinv); + // reaction 486: C7H15 => C7H14 + H + k_f = 1.41e+15 * exp((-0.53) * logT - (18824.9228300886) * invT); + qf[494] *= k_f; + qr[494] *= k_f * exp(-(-g_RT[0] + g_RT[64] - g_RT[67])) * (refCinv); + // reaction 487: C7H14 + H => C7H15 + k_f = 666000 * exp((0.45) * logT - (1013.89100259667) * invT); + qf[495] *= k_f; + qr[495] *= k_f * exp(-(g_RT[0] - g_RT[64] + g_RT[67])) * (refC); + // reaction 488: C7H15 + HO2 => C7H15O + OH + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[496] *= k_f; + qr[496] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[64] - g_RT[68])); + // reaction 489: C7H15 + CH3O2 => C7H15O + CH3O + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[497] *= k_f; + qr[497] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[64] - g_RT[68])); + // reaction 490: C7H15O => C3H7CHO + N-C3H7 + k_f = 6.18e+16 * exp((-1.36) * logT - (9318.64673203833) * invT); + qf[498] *= k_f; + qr[498] *= k_f * exp(-(-g_RT[35] + g_RT[68] - g_RT[69])) * (refCinv); + // reaction 491: C7H15O => C2H5 + HCO + P-C4H9 + k_f = 2.23e+15 * exp((-0.7) * logT - (9363.1512139621) * invT); + qf[499] *= k_f; + qr[499] *= k_f * exp(-(-g_RT[10] - g_RT[29] - g_RT[63] + g_RT[68])) * + ((refCinv * refCinv)); + // reaction 492: C7H15O => C5H11 + CH3CHO + k_f = 8.92e+19 * exp((-2.03) * logT - (10569.4722695625) * invT); + qf[500] *= k_f; + qr[500] *= k_f * exp(-(-g_RT[32] - g_RT[62] + g_RT[68])) * (refCinv); + // reaction 493: C7H14 => C4H7 + N-C3H7 + k_f = 1.19e+22 * exp((-1.87) * logT - (37044.8785845468) * invT); + qf[501] *= k_f; + qr[501] *= k_f * exp(-(-g_RT[35] + g_RT[67] - g_RT[70])) * (refCinv); + // reaction 494: C7H14 => A-C3H5 + P-C4H9 + k_f = 1080 * exp((3.77) * logT - (33487.2424328072) * invT); + qf[502] *= k_f; + qr[502] *= k_f * exp(-(-g_RT[45] - g_RT[63] + g_RT[67])) * (refCinv); + // reaction 495: C7H14 + H <=> C7H13 + H2 + k_f = 37000000 * exp(-(1962.83183013792) * invT); + qf[503] *= k_f; + qr[503] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[67] - g_RT[71])); + // reaction 496: C7H14 + OH => C7H13 + H2O + k_f = 30000000 * exp(-(619.399329605713) * invT); + qf[504] *= k_f; + qr[504] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[67] - g_RT[71])); + // reaction 497: C7H14 + OH => C5H11 + CH3CHO + k_f = 9.87e+16 * exp((-3.62) * logT - (1461.30094016364) * invT); + qf[505] *= k_f; + qr[505] *= k_f * exp(-(g_RT[3] - g_RT[32] - g_RT[62] + g_RT[67])); + // reaction 498: C7H14 + OH => C2H5 + HCO + P-C4H9 + k_f = 20700000000 * exp((-1.65) * logT - (-917.670943928145) * invT); + qf[506] *= k_f; + qr[506] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[29] - g_RT[63] + g_RT[67])) * + (refCinv); + // reaction 499: C7H13 => A-C3H5 + P-C4H8 + k_f = 25000000000000 * exp(-(22644.7499612124) * invT); + qf[507] *= k_f; + qr[507] *= k_f * exp(-(-g_RT[45] - g_RT[65] + g_RT[71])) * (refCinv); + // reaction 500: C7H13 => C3H6 + C4H7 + k_f = 25000000000000 * exp(-(22644.7499612124) * invT); + qf[508] *= k_f; + qr[508] *= k_f * exp(-(-g_RT[38] - g_RT[70] + g_RT[71])) * (refCinv); + // reaction 501: C5H11 => C2H4 + N-C3H7 + k_f = 7.46e+21 * exp((-2.61) * logT - (16116.4044158946) * invT); + qf[509] *= k_f; + qr[509] *= k_f * exp(-(-g_RT[28] - g_RT[35] + g_RT[62])) * (refCinv); + // reaction 502: C5H11 => C5H10 + H + k_f = 846000000000000 * exp((-0.47) * logT - (18929.5566714094) * invT); + qf[510] *= k_f; + qr[510] *= k_f * exp(-(-g_RT[0] + g_RT[62] - g_RT[66])) * (refCinv); + // reaction 503: C5H10 + H => C5H11 + k_f = 7100000 * exp((0.12) * logT - (734.862393574606) * invT); + qf[511] *= k_f; + qr[511] *= k_f * exp(-(g_RT[0] - g_RT[62] + g_RT[66])) * (refC); + // reaction 504: C5H11 => C2H5 + C3H6 + k_f = 3.15e-19 * exp((8.84) * logT - (3575.67646920865) * invT); + qf[512] *= k_f; + qr[512] *= k_f * exp(-(-g_RT[29] - g_RT[38] + g_RT[62])) * (refCinv); + // reaction 505: C5H10 => A-C3H5 + C2H5 + k_f = 9.17e+20 * exp((-1.63) * logT - (37232.5029183921) * invT); + qf[513] *= k_f; + qr[513] *= k_f * exp(-(-g_RT[29] - g_RT[45] + g_RT[66])) * (refCinv); + // reaction 506: C5H10 + H => C5H9 + H2 + k_f = 28000000 * exp(-(2013.34975121805) * invT); + qf[514] *= k_f; + qr[514] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[66] - g_RT[72])); + // reaction 507: C5H10 + O => C5H9 + OH + k_f = 0.254 * exp((2.56) * logT - (-568.886440692236) * invT); + qf[515] *= k_f; + qr[515] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[66] - g_RT[72])); + // reaction 508: C5H10 + OH => C5H9 + H2O + k_f = 5.12 * exp((2) * logT - (-150.341011075818) * invT); + qf[516] *= k_f; + qr[516] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[66] - g_RT[72])); + // reaction 509: C5H9 => A-C3H5 + C2H4 + k_f = 25000000000000 * exp(-(22644.7499612124) * invT); + qf[517] *= k_f; + qr[517] *= k_f * exp(-(-g_RT[28] - g_RT[45] + g_RT[72])) * (refCinv); + // reaction 510: C5H9 => C4H6 + CH3 + k_f = 1.34e+15 * exp((-0.52) * logT - (19283.156958137) * invT); + qf[518] *= k_f; + qr[518] *= k_f * exp(-(-g_RT[14] - g_RT[57] + g_RT[72])) * (refCinv); + // reaction 511: P-C4H9 => H + P-C4H8 + k_f = 8.61e+17 * exp((-1.4) * logT - (19580.2258846282) * invT); + qf[519] *= k_f; + qr[519] *= k_f * exp(-(-g_RT[0] + g_RT[63] - g_RT[65])) * (refCinv); + // reaction 512: H + P-C4H8 => P-C4H9 + k_f = 7680000 * exp((0.11) * logT - (744.483896224792) * invT); + qf[520] *= k_f; + qr[520] *= k_f * exp(-(g_RT[0] - g_RT[63] + g_RT[65])) * (refC); + // reaction 513: P-C4H9 => C2H4 + C2H5 + k_f = 839000000000000 * exp((-0.64) * logT - (13538.9840074761) * invT); + qf[521] *= k_f; + qr[521] *= k_f * exp(-(-g_RT[28] - g_RT[29] + g_RT[63])) * (refCinv); + // reaction 514: P-C4H9 => C3H6 + CH3 + k_f = 1e+31 * exp((-5.43) * logT - (21390.3163601944) * invT); + qf[522] *= k_f; + qr[522] *= k_f * exp(-(-g_RT[14] - g_RT[38] + g_RT[63])) * (refCinv); + // reaction 515: P-C4H8 => A-C3H5 + CH3 + k_f = 5e+15 * exp(-(35727.9001841359) * invT); + qf[523] *= k_f; + qr[523] *= k_f * exp(-(-g_RT[14] - g_RT[45] + g_RT[65])) * (refCinv); + // reaction 516: H + P-C4H8 => C4H7 + H2 + k_f = 50000000 * exp(-(1962.83183013792) * invT); + qf[524] *= k_f; + qr[524] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[65] - g_RT[70])); + // reaction 517: OH + P-C4H8 => C4H7 + H2O + k_f = 22500000 * exp(-(1116.11946825489) * invT); + qf[525] *= k_f; + qr[525] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[65] - g_RT[70])); + // reaction 518: O2 + P-C4H8 => C4H7 + HO2 + k_f = 27000000 * exp(-(16706.9392375498) * invT); + qf[526] *= k_f; + qr[526] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[65] - g_RT[70])); + // reaction 519: HO2 + P-C4H8 => C4H7 + H2O2 + k_f = 1400000 * exp(-(7497.73709815732) * invT); + qf[527] *= k_f; + qr[527] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[65] - g_RT[70])); + // reaction 520: CH3 + P-C4H8 => C4H7 + CH4 + k_f = 100000 * exp(-(3673.09921570844) * invT); + qf[528] *= k_f; + qr[528] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[65] - g_RT[70])); + // reaction 521: C4H7 + H => P-C4H8 + k_f = 50000000; + qf[529] *= k_f; + qr[529] *= k_f * exp(-(g_RT[0] - g_RT[65] + g_RT[70])) * (refC); + // reaction 522: C4H7 + HO2 => O2 + P-C4H8 + k_f = 300000; + qf[530] *= k_f; + qr[530] *= k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[65] + g_RT[70])); + // reaction 523: O + P-C4H8 => C2H4 + CH3CHO + k_f = 13000000 * exp(-(428.166932266604) * invT); + qf[531] *= k_f; + qr[531] *= k_f * exp(-(g_RT[2] - g_RT[28] - g_RT[32] + g_RT[65])); + // reaction 524: O + P-C4H8 => C2H5 + CH3 + CO + k_f = 13000000 * exp(-(428.166932266604) * invT); + qf[532] *= k_f; + qr[532] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[14] - g_RT[29] + g_RT[65])) * + (refCinv); + // reaction 525: O + P-C4H8 => C3H6 + CH2O + k_f = 0.723 * exp((2.34) * logT - (-527.995054428944) * invT); + qf[533] *= k_f; + qr[533] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[38] + g_RT[65])); + // reaction 526: O + P-C4H8 => C2H5 + HCO + T-CH2 + k_f = 13000000 * exp(-(428.166932266604) * invT); + qf[534] *= k_f; + qr[534] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[13] - g_RT[29] + g_RT[65])) * + (refCinv); + // reaction 527: OH + P-C4H8 => CH2O + N-C3H7 + k_f = 1000000; + qf[535] *= k_f; + qr[535] *= k_f * exp(-(g_RT[3] - g_RT[15] - g_RT[35] + g_RT[65])); + // reaction 528: OH + P-C4H8 => C2H6 + CH3 + CO + k_f = 500000; + qf[536] *= k_f; + qr[536] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[14] - g_RT[36] + g_RT[65])) * + (refCinv); + // reaction 529: OH + P-C4H8 => C2H5 + CH3 + HCO + k_f = 1000000; + qf[537] *= k_f; + qr[537] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[14] - g_RT[29] + g_RT[65])) * + (refCinv); + // reaction 530: OH + P-C4H8 => C2H5 + CH3CHO + k_f = 1000000; + qf[538] *= k_f; + qr[538] *= k_f * exp(-(g_RT[3] - g_RT[29] - g_RT[32] + g_RT[65])); + // reaction 531: C3H7CHO + H => CO + H2 + N-C3H7 + k_f = 40000000 * exp(-(2113.17284121373) * invT); + qf[539] *= k_f; + qr[539] *= + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[35] + g_RT[69])) * (refCinv); + // reaction 532: C3H7CHO + OH => CO + H2O + N-C3H7 + k_f = 26900 * exp((0.76) * logT - (-170.786704207464) * invT); + qf[540] *= k_f; + qr[540] *= + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[35] + g_RT[69])) * (refCinv); + // reaction 533: C3H7CHO + O2 => CO + HO2 + N-C3H7 + k_f = 20000000 * exp((0.5) * logT - (21236.3672856248) * invT); + qf[541] *= k_f; + qr[541] *= + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] - g_RT[35] + g_RT[69])) * (refCinv); + // reaction 534: C3H7CHO + CH3 => CH4 + CO + N-C3H7 + k_f = 1700000 * exp(-(4246.79137555911) * invT); + qf[542] *= k_f; + qr[542] *= k_f * + exp(-(-g_RT[9] + g_RT[14] - g_RT[25] - g_RT[35] + g_RT[69])) * + (refCinv); + // reaction 535: C3H7CHO + HO2 => CO + H2O2 + N-C3H7 + k_f = 2800000 * exp(-(6843.45982144468) * invT); + qf[543] *= k_f; + qr[543] *= + k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[35] + g_RT[69])) * (refCinv); + // reaction 536: C4H7 <=> C4H6 + H + k_f = 5.01e+31 * exp((-5.9) * logT - (19518.8888052333) * invT); + qf[544] *= k_f; + qr[544] *= k_f * exp(-(-g_RT[0] - g_RT[57] + g_RT[70])) * (refCinv); + // reaction 537: C2H3 + C2H4 <=> C4H7 + k_f = 1.88 * exp((1.84) * logT - (1539.4756491964) * invT); + qf[545] *= k_f; + qr[545] *= k_f * exp(-(g_RT[27] + g_RT[28] - g_RT[70])) * (refC); + // reaction 538: C4H7 + H => C4H6 + H2 + k_f = 31600000; + qf[546] *= k_f; + qr[546] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[57] + g_RT[70])); + // reaction 539: C4H7 + O2 => C4H6 + HO2 + k_f = 1000; + qf[547] *= k_f; + qr[547] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[57] + g_RT[70])); + // reaction 540: C4H7 + CH3 => C4H6 + CH4 + k_f = 8000000; + qf[548] *= k_f; + qr[548] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[57] + g_RT[70])); + // reaction 541: C2H5 + C4H7 => C2H6 + C4H6 + k_f = 3980000; + qf[549] *= k_f; + qr[549] *= k_f * exp(-(g_RT[29] - g_RT[36] - g_RT[57] + g_RT[70])); + // reaction 542: A-C3H5 + C4H7 => C3H6 + C4H6 + k_f = 6310000; + qf[550] *= k_f; + qr[550] *= k_f * exp(-(-g_RT[38] + g_RT[45] - g_RT[57] + g_RT[70])); + // reaction 543: C4H7 + HO2 => C4H7O + OH + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[551] *= k_f; + qr[551] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[70] - g_RT[73])); + // reaction 544: C4H7 + CH3O2 => C4H7O + CH3O + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[552] *= k_f; + qr[552] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[70] - g_RT[73])); + // reaction 545: C4H7O => C2H3 + CH3CHO + k_f = 794000000000000 * exp(-(9561.59973828885) * invT); + qf[553] *= k_f; + qr[553] *= k_f * exp(-(-g_RT[27] - g_RT[32] + g_RT[73])) * (refCinv); + // reaction 546: C4H7O => C2H3CHO + CH3 + k_f = 794000000000000 * exp(-(9561.59973828885) * invT); + qf[554] *= k_f; + qr[554] *= k_f * exp(-(-g_RT[14] - g_RT[44] + g_RT[73])) * (refCinv); + // reaction 547: HO2 + N-C3H7 => N-C3H7O + OH + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[555] *= k_f; + qr[555] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[35] - g_RT[74])); + // reaction 548: CH3O2 + N-C3H7 => CH3O + N-C3H7O + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[556] *= k_f; + qr[556] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[35] - g_RT[74])); + // reaction 549: N-C3H7O => C2H5 + CH2O + k_f = 1.39e+16 * exp((-0.87) * logT - (9948.8702521255) * invT); + qf[557] *= k_f; + qr[557] *= k_f * exp(-(-g_RT[15] - g_RT[29] + g_RT[74])) * (refCinv); + // reaction 550: N-C3H7O => C2H5 + H + HCO + k_f = 251000000000000 * exp(-(11775.7983573295) * invT); + qf[558] *= k_f; + qr[558] *= k_f * exp(-(-g_RT[0] - g_RT[10] - g_RT[29] + g_RT[74])) * + ((refCinv * refCinv)); + // reaction 551: C4H6 + O => C2H4 + CH2CO + k_f = 1000000; + qf[559] *= k_f; + qr[559] *= k_f * exp(-(g_RT[2] - g_RT[18] - g_RT[28] + g_RT[57])); + // reaction 552: C4H6 + OH => C2H5 + CH2CO + k_f = 1000000; + qf[560] *= k_f; + qr[560] *= k_f * exp(-(g_RT[3] - g_RT[18] - g_RT[29] + g_RT[57])); + // reaction 553: C4H6 + OH => C2H3 + CH3CHO + k_f = 1000000; + qf[561] *= k_f; + qr[561] *= k_f * exp(-(g_RT[3] - g_RT[27] - g_RT[32] + g_RT[57])); + // reaction 554: I-C8H18 => CH3 + Y-C7H15 + k_f = 1.02e+49 * exp((-9.38) * logT - (48601.7827244179) * invT); + qf[562] *= k_f; + qr[562] *= k_f * exp(-(-g_RT[14] + g_RT[75] - g_RT[76])) * (refCinv); + // reaction 555: I-C8H18 => CH3 + I-C3H7 + I-C4H8 + k_f = 5.75e+49 * exp((-9.66) * logT - (49335.4373979946) * invT); + qf[563] *= k_f; + qr[563] *= k_f * exp(-(-g_RT[14] + g_RT[75] - g_RT[77] - g_RT[78])) * + ((refCinv * refCinv)); + // reaction 556: I-C8H18 => 2 T-C4H9 + k_f = 1.94e+57 * exp((-11.84) * logT - (49808.108812185) * invT); + qf[564] *= k_f; + qr[564] *= k_f * exp(-(g_RT[75] - 2.000000 * g_RT[79])) * (refCinv); + // reaction 557: H + I-C8H18 => C-C8H17 + H2 + k_f = 5.15e-05 * exp((3.92) * logT - (1221.9610295736) * invT); + qf[565] *= k_f; + qr[565] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[75] - g_RT[80])); + // reaction 558: I-C8H18 + O => C-C8H17 + OH + k_f = 0.0125 * exp((3.07) * logT - (699.979414301023) * invT); + qf[566] *= k_f; + qr[566] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[75] - g_RT[80])); + // reaction 559: I-C8H18 + OH => C-C8H17 + H2O + k_f = 10.3 * exp((1.99) * logT - (-143.124884088178) * invT); + qf[567] *= k_f; + qr[567] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[75] - g_RT[80])); + // reaction 560: I-C8H18 + O2 => C-C8H17 + HO2 + k_f = 103000 * exp((0.84) * logT - (23608.1280748956) * invT); + qf[568] *= k_f; + qr[568] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[75] - g_RT[80])); + // reaction 561: CH3 + I-C8H18 => C-C8H17 + CH4 + k_f = 1.14e-24 * exp((9.25) * logT - (-1069.21464283524) * invT); + qf[569] *= k_f; + qr[569] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[75] - g_RT[80])); + // reaction 562: HO2 + I-C8H18 => C-C8H17 + H2O2 + k_f = 98500 * exp((0.73) * logT - (8526.06035472926) * invT); + qf[570] *= k_f; + qr[570] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[75] - g_RT[80])); + // reaction 563: CH3O2 + I-C8H18 => C-C8H17 + CH3O + OH + k_f = 49300 * exp((0.73) * logT - (8526.06035472926) * invT); + qf[571] *= k_f; + qr[571] *= k_f * + exp(-(-g_RT[3] - g_RT[24] + g_RT[26] + g_RT[75] - g_RT[80])) * + (refCinv); + // reaction 564: C-C8H17 => I-C4H8 + T-C4H9 + k_f = 4.28e+22 * exp((-2.81) * logT - (15358.6909535258) * invT); + qf[572] *= k_f; + qr[572] *= k_f * exp(-(-g_RT[77] - g_RT[79] + g_RT[80])) * (refCinv); + // reaction 565: C-C8H17 => CH3 + Y-C7H14 + k_f = 2.55e+39 * exp((-7.47) * logT - (22789.0775331318) * invT); + qf[573] *= k_f; + qr[573] *= k_f * exp(-(-g_RT[14] + g_RT[80] - g_RT[81])) * (refCinv); + // reaction 566: C-C8H17 => C3H6 + CH3 + I-C4H8 + k_f = 4.22e+24 * exp((-3.34) * logT - (19082.3030581477) * invT); + qf[574] *= k_f; + qr[574] *= k_f * exp(-(-g_RT[14] - g_RT[38] - g_RT[77] + g_RT[80])) * + ((refCinv * refCinv)); + // reaction 567: C-C8H17 + HO2 => D-C8H17O + OH + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[575] *= k_f; + qr[575] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[80] - g_RT[82])); + // reaction 568: C-C8H17 + CH3O2 => CH3O + D-C8H17O + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[576] *= k_f; + qr[576] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[80] - g_RT[82])); + // reaction 569: D-C8H17O => CH3 + CH3COCH3 + I-C4H8 + k_f = 1.33e+23 * exp((-2.98) * logT - (7750.30657489137) * invT); + qf[577] *= k_f; + qr[577] *= k_f * exp(-(-g_RT[14] - g_RT[77] + g_RT[82] - g_RT[83])) * + ((refCinv * refCinv)); + // reaction 570: D-C8H17O => HCO + I-C3H7 + T-C4H9 + k_f = 7.95e+33 * exp((-6) * logT - (11734.9069710662) * invT); + qf[578] *= k_f; + qr[578] *= k_f * exp(-(-g_RT[10] - g_RT[78] - g_RT[79] + g_RT[82])) * + ((refCinv * refCinv)); + // reaction 571: D-C8H17O => CH2O + Y-C7H15 + k_f = 2.69e+20 * exp((-2.08) * logT - (7575.91180719008) * invT); + qf[579] *= k_f; + qr[579] *= k_f * exp(-(-g_RT[15] - g_RT[76] + g_RT[82])) * (refCinv); + // reaction 572: H + Y-C7H14 => Y-C7H15 + k_f = 79200000000 * exp((-1.01) * logT - (1921.94044387462) * invT); + qf[580] *= k_f; + qr[580] *= k_f * exp(-(g_RT[0] - g_RT[76] + g_RT[81])) * (refC); + // reaction 573: Y-C7H15 => H + Y-C7H14 + k_f = 1.83e+17 * exp((-0.9) * logT - (19930.218107862) * invT); + qf[581] *= k_f; + qr[581] *= k_f * exp(-(-g_RT[0] + g_RT[76] - g_RT[81])) * (refCinv); + // reaction 574: Y-C7H15 => I-C3H7 + I-C4H8 + k_f = 1.94e+18 * exp((-1.49) * logT - (16449.553977324) * invT); + qf[582] *= k_f; + qr[582] *= k_f * exp(-(g_RT[76] - g_RT[77] - g_RT[78])) * (refCinv); + // reaction 575: Y-C7H15 => C3H6 + T-C4H9 + k_f = 1.12e-44 * exp((15.73) * logT - (-7888.62070765445) * invT); + qf[583] *= k_f; + qr[583] *= k_f * exp(-(-g_RT[38] + g_RT[76] - g_RT[79])) * (refCinv); + // reaction 576: Y-C7H14 => I-C3H7 + I-C4H7 + k_f = 6.53e+59 * exp((-12.99) * logT - (47470.0232821898) * invT); + qf[584] *= k_f; + qr[584] *= k_f * exp(-(-g_RT[78] + g_RT[81] - g_RT[84])) * (refCinv); + // reaction 577: Y-C7H14 => A-C3H5 + T-C4H9 + k_f = 2.09e+65 * exp((-14.94) * logT - (46246.8645969516) * invT); + qf[585] *= k_f; + qr[585] *= k_f * exp(-(-g_RT[45] - g_RT[79] + g_RT[81])) * (refCinv); + // reaction 578: H + Y-C7H14 => H2 + X-C7H13 + k_f = 2.38e-19 * exp((7.67) * logT - (-5730.94338451695) * invT); + qf[586] *= k_f; + qr[586] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[81] - g_RT[85])); + // reaction 579: H2 + X-C7H13 => H + Y-C7H14 + k_f = 3.93 * exp((2.36) * logT - (11099.872699654) * invT); + qf[587] *= k_f; + qr[587] *= k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[81] + g_RT[85])); + // reaction 580: OH + Y-C7H14 => H2O + X-C7H13 + k_f = 7.76e-15 * exp((6.18) * logT - (-4970.82957865226) * invT); + qf[588] *= k_f; + qr[588] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[81] - g_RT[85])); + // reaction 581: H2O + X-C7H13 => OH + Y-C7H14 + k_f = 0.192 * exp((2.76) * logT - (19162.883142843) * invT); + qf[589] *= k_f; + qr[589] *= k_f * exp(-(-g_RT[3] + g_RT[5] - g_RT[81] + g_RT[85])); + // reaction 582: HO2 + X-C7H13 => I-C3H5CHO + I-C3H7 + OH + k_f = 10000000; + qf[590] *= k_f; + qr[590] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[78] + g_RT[85] - g_RT[86])) * + (refCinv); + // reaction 583: T-C4H9O => H + HCO + I-C3H7 + k_f = 1.78e+39 * exp((-7.3) * logT - (18768.3965020188) * invT); + qf[591] *= k_f; + qr[591] *= k_f * exp(-(-g_RT[0] - g_RT[10] - g_RT[78] + g_RT[87])) * + ((refCinv * refCinv)); + // reaction 584: T-C4H9O => CH2O + I-C3H7 + k_f = 7.25e+39 * exp((-7.59) * logT - (16841.6402746524) * invT); + qf[592] *= k_f; + qr[592] *= k_f * exp(-(-g_RT[15] - g_RT[78] + g_RT[87])) * (refCinv); + // reaction 585: T-C4H9O => CH3 + CH3COCH3 + k_f = 30900000000000 * exp((0.03) * logT - (7080.39435637217) * invT); + qf[593] *= k_f; + qr[593] *= k_f * exp(-(-g_RT[14] - g_RT[83] + g_RT[87])) * (refCinv); + // reaction 586: T-C4H9 => C3H6 + CH3 + k_f = 1.34e+71 * exp((-17.29) * logT - (31660.3143276032) * invT); + qf[594] *= k_f; + qr[594] *= k_f * exp(-(-g_RT[14] - g_RT[38] + g_RT[79])) * (refCinv); + // reaction 587: T-C4H9 => H + I-C4H8 + k_f = 7.84e+45 * exp((-9.64) * logT - (27231.9120573552) * invT); + qf[595] *= k_f; + qr[595] *= k_f * exp(-(-g_RT[0] - g_RT[77] + g_RT[79])) * (refCinv); + // reaction 588: H + I-C4H8 => T-C4H9 + k_f = 2.14e+35 * exp((-8.43) * logT - (7281.24825636147) * invT); + qf[596] *= k_f; + qr[596] *= k_f * exp(-(g_RT[0] + g_RT[77] - g_RT[79])) * (refC); + // reaction 589: HO2 + T-C4H9 => OH + T-C4H9O + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[597] *= k_f; + qr[597] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[79] - g_RT[87])); + // reaction 590: CH3O2 + T-C4H9 => CH3O + T-C4H9O + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[598] *= k_f; + qr[598] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[79] - g_RT[87])); + // reaction 591: I-C4H8 => CH3 + T-C3H5 + k_f = 1.92e+66 * exp((-14.22) * logT - (64462.004567918) * invT); + qf[599] *= k_f; + qr[599] *= k_f * exp(-(-g_RT[14] - g_RT[52] + g_RT[77])) * (refCinv); + // reaction 592: I-C4H8 <=> H + I-C4H7 + k_f = 3.07e+55 * exp((-11.49) * logT - (57517.5189686464) * invT); + qf[600] *= k_f; + qr[600] *= k_f * exp(-(-g_RT[0] + g_RT[77] - g_RT[84])) * (refCinv); + // reaction 593: H + I-C4H8 => C3H6 + CH3 + k_f = 5.68e+27 * exp((-5.72) * logT - (10064.3333160944) * invT); + qf[601] *= k_f; + qr[601] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[38] + g_RT[77])); + // reaction 594: H + I-C4H8 <=> H2 + I-C4H7 + k_f = 0.34 * exp((2.5) * logT - (1254.43360101798) * invT); + qf[602] *= k_f; + qr[602] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[77] - g_RT[84])); + // reaction 595: I-C4H8 + O => I-C4H7 + OH + k_f = 121000 * exp((0.7) * logT - (3841.4755120867) * invT); + qf[603] *= k_f; + qr[603] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[77] - g_RT[84])); + // reaction 596: I-C4H8 + OH => H2O + I-C4H7 + k_f = 5.2 * exp((2) * logT - (-150.341011075818) * invT); + qf[604] *= k_f; + qr[604] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[77] - g_RT[84])); + // reaction 597: CH3 + I-C4H8 => CH4 + I-C4H7 + k_f = 4.42e-06 * exp((3.5) * logT - (2855.25136177598) * invT); + qf[605] *= k_f; + qr[605] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[77] - g_RT[84])); + // reaction 598: HO2 + I-C4H8 => H2O2 + I-C4H7 + k_f = 0.0193 * exp((2.6) * logT - (6999.8092395102) * invT); + qf[606] *= k_f; + qr[606] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[77] - g_RT[84])); + // reaction 599: CH3O2 + I-C4H8 => CH3O + I-C4H7 + OH + k_f = 0.0193 * exp((2.6) * logT - (6999.8092395102) * invT); + qf[607] *= k_f; + qr[607] *= k_f * + exp(-(-g_RT[3] - g_RT[24] + g_RT[26] + g_RT[77] - g_RT[84])) * + (refCinv); + // reaction 600: I-C4H8 + O => HCO + I-C3H7 + k_f = 15.8 * exp((1.76) * logT - (-612.183202618074) * invT); + qf[608] *= k_f; + qr[608] *= k_f * exp(-(g_RT[2] - g_RT[10] + g_RT[77] - g_RT[78])); + // reaction 601: I-C4H8 + O => CH2CO + 2 CH3 + k_f = 33.3 * exp((1.76) * logT - (38.486010600745) * invT); + qf[609] *= k_f; + qr[609] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[14] - g_RT[18] + g_RT[77])) * + (refCinv); + // reaction 602: I-C4H7O => CH2O + T-C3H5 + k_f = 1.01e+18 * exp((-1.45) * logT - (15519.8561550831) * invT); + qf[610] *= k_f; + qr[610] *= k_f * exp(-(-g_RT[15] - g_RT[52] + g_RT[88])) * (refCinv); + // reaction 603: I-C4H7O => H + I-C3H5CHO + k_f = 50000000000000 * exp(-(14643.0765974182) * invT); + qf[611] *= k_f; + qr[611] *= k_f * exp(-(-g_RT[0] - g_RT[86] + g_RT[88])) * (refCinv); + // reaction 604: I-C4H7O + O2 => HO2 + I-C3H5CHO + k_f = 30000 * exp(-(829.874732245195) * invT); + qf[612] *= k_f; + qr[612] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[86] + g_RT[88])); + // reaction 605: I-C4H7 => A-C3H4 + CH3 + k_f = 1.23e+47 * exp((-9.74) * logT - (37368.4066433259) * invT); + qf[613] *= k_f; + qr[613] *= k_f * exp(-(-g_RT[14] - g_RT[41] + g_RT[84])) * (refCinv); + // reaction 606: HO2 + I-C4H7 => I-C4H7O + OH + k_f = 31000000; + qf[614] *= k_f; + qr[614] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[84] - g_RT[88])); + // reaction 607: I-C4H7 + O => I-C4H7O + k_f = 60300000; + qf[615] *= k_f; + qr[615] *= k_f * exp(-(g_RT[2] + g_RT[84] - g_RT[88])) * (refC); + // reaction 608: I-C4H7 + O2 => I-C3H5CHO + OH + k_f = 24700000 * exp((-0.45) * logT - (11584.5659599904) * invT); + qf[616] *= k_f; + qr[616] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[84] - g_RT[86])); + // reaction 609: I-C4H7 + O2 => CH2CO + CH2O + CH3 + k_f = 7140000000 * exp((-1.21) * logT - (10592.3283705233) * invT); + qf[617] *= k_f; + qr[617] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[15] - g_RT[18] + g_RT[84])) * + (refCinv); + // reaction 610: I-C4H7 + O2 => A-C3H4 + CH2O + OH + k_f = 7.29e+23 * exp((-5.71) * logT - (10794.3799261772) * invT); + qf[618] *= k_f; + qr[618] *= k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[15] - g_RT[41] + g_RT[84])) * + (refCinv); + // reaction 611: CH3O2 + I-C4H7 => CH3O + I-C4H7O + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[619] *= k_f; + qr[619] *= k_f * exp(-(-g_RT[24] + g_RT[26] + g_RT[84] - g_RT[88])); + // reaction 612: H + I-C3H5CHO => CO + H2 + T-C3H5 + k_f = 2600000 * exp(-(1308.55455342528) * invT); + qf[620] *= k_f; + qr[620] *= + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[52] + g_RT[86])) * (refCinv); + // reaction 613: I-C3H5CHO + O => CO + OH + T-C3H5 + k_f = 7180000 * exp(-(698.77672646975) * invT); + qf[621] *= k_f; + qr[621] *= + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[52] + g_RT[86])) * (refCinv); + // reaction 614: I-C3H5CHO + OH => CO + H2O + T-C3H5 + k_f = 26900 * exp((0.76) * logT - (-170.786704207464) * invT); + qf[622] *= k_f; + qr[622] *= + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[52] + g_RT[86])) * (refCinv); + // reaction 615: HO2 + I-C3H5CHO => CO + H2O2 + T-C3H5 + k_f = 1000000 * exp(-(5997.95014739293) * invT); + qf[623] *= k_f; + qr[623] *= + k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[52] + g_RT[86])) * (refCinv); + // reaction 616: CH3 + I-C3H5CHO => CH4 + CO + T-C3H5 + k_f = 3980000 * exp(-(4377.88938133456) * invT); + qf[624] *= k_f; + qr[624] *= k_f * + exp(-(-g_RT[9] + g_RT[14] - g_RT[25] - g_RT[52] + g_RT[86])) * + (refCinv); + // reaction 617: I-C3H7 => C2H4 + CH3 + k_f = 9.77e-09 * exp((5.36) * logT - (8569.3571166551) * invT); + qf[625] *= k_f; + qr[625] *= k_f * exp(-(-g_RT[14] - g_RT[28] + g_RT[78])) * (refCinv); + // reaction 618: I-C3H7 => C3H6 + H + k_f = 9.88e+18 * exp((-1.59) * logT - (20304.2640877213) * invT); + qf[626] *= k_f; + qr[626] *= k_f * exp(-(-g_RT[0] - g_RT[38] + g_RT[78])) * (refCinv); + // reaction 619: C3H6 + H => I-C3H7 + k_f = 17300000 * exp((0.03) * logT - (904.441377784139) * invT); + qf[627] *= k_f; + qr[627] *= k_f * exp(-(g_RT[0] + g_RT[38] - g_RT[78])) * (refC); + // reaction 620: C2H4 + CH3 => I-C3H7 + k_f = 410000 * exp(-(3624.98667029085) * invT); + qf[628] *= k_f; + qr[628] *= k_f * exp(-(g_RT[14] + g_RT[28] - g_RT[78])) * (refC); + // reaction 621: I-C3H7 + O2 => C3H6 + HO2 + k_f = 765000 * exp((-0.06) * logT - (2589.44728673127) * invT); + qf[629] *= k_f; + qr[629] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[38] + g_RT[78])); + // reaction 622: CH3COCH3 + H => CH2CO + CH3 + H2 + k_f = 56.3 * exp((2) * logT - (3875.15077136235) * invT); + qf[630] *= k_f; + qr[630] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] - g_RT[18] + g_RT[83])) * + (refCinv); + // reaction 623: CH3COCH3 + O => CH2CO + CH3 + OH + k_f = 113000000 * exp(-(3949.72244906795) * invT); + qf[631] *= k_f; + qr[631] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[14] - g_RT[18] + g_RT[83])) * + (refCinv); + // reaction 624: CH3COCH3 + OH => CH2CO + CH3 + H2O + k_f = 10500 * exp((0.97) * logT - (798.60484863209) * invT); + qf[632] *= k_f; + qr[632] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[14] - g_RT[18] + g_RT[83])) * + (refCinv); + // reaction 625: CH3COCH3 + HO2 => CH2CO + CH3 + H2O2 + k_f = 17000000 * exp(-(10296.4570996968) * invT); + qf[633] *= k_f; + qr[633] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[14] - g_RT[18] + g_RT[83])) * + (refCinv); + // reaction 626: C5H4CH2 + H <=> A1 + H + k_f = 1500000 * exp((0.5) * logT - (1006.67487560903) * invT); + qf[634] *= k_f; + qr[634] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[60] + g_RT[89])); + // reaction 627: C2H2 + N-C4H5 <=> C5H4CH2 + H + k_f = 4620000000 * exp((-0.89) * logT - (4600.39166228677) * invT); + qf[635] *= k_f; + qr[635] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[58] - g_RT[89])); + // reaction 628: C2H2 + I-C4H5 <=> C5H4CH2 + H + k_f = 6.8e+18 * exp((-3.45) * logT - (10233.9173324706) * invT); + qf[636] *= k_f; + qr[636] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[59] - g_RT[89])); + // reaction 629: C5H4CH2 <=> A1 + k_f = 1.45e+45 * exp((-8.9) * logT - (48813.4608148887) * invT); + qf[637] *= k_f; + qr[637] *= k_f * exp(-(-g_RT[60] + g_RT[89])); + // reaction 630: C5H4CH2 <=> A1- + H + k_f = 2.24e+68 * exp((-14.65) * logT - (71746.8608877733) * invT); + qf[638] *= k_f; + qr[638] *= k_f * exp(-(-g_RT[0] + g_RT[89] - g_RT[90])) * (refCinv); + // reaction 631: C2H2 + N-C4H3 <=> A1- + k_f = 9.6e+64 * exp((-17.77) * logT - (15750.7772508542) * invT); + qf[639] *= k_f; + qr[639] *= k_f * exp(-(g_RT[19] + g_RT[43] - g_RT[90])) * (refC); + // reaction 632: C2H2 + N-C4H5 <=> A1 + H + k_f = 13800000000 * exp((-1) * logT - (4478.91515916151) * invT); + qf[640] *= k_f; + qr[640] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[58] - g_RT[60])); + // reaction 633: C2H2 + I-C4H5 <=> A1 + H + k_f = 1.67e+17 * exp((-3.3) * logT - (12559.9709519863) * invT); + qf[641] *= k_f; + qr[641] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[59] - g_RT[60])); + // reaction 634: A-C3H5 + C3H3 => C5H4CH2 + 2 H + k_f = 2.16e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + qf[642] *= k_f; + qr[642] *= k_f * + exp(-(-2.000000 * g_RT[0] + g_RT[39] + g_RT[45] - g_RT[89])) * + (refCinv); + // reaction 635: 2 C3H3 <=> C5H4CH2 + k_f = 8.25e+40 * exp((-10.1) * logT - (8534.47916954817) * invT); + qf[643] *= k_f; + qr[643] *= k_f * exp(-(2.000000 * g_RT[39] - g_RT[89])) * (refC); + // reaction 636: 2 C3H3 <=> A1 + k_f = 1.07e+39 * exp((-9.57) * logT - (8562.14098966746) * invT); + qf[644] *= k_f; + qr[644] *= k_f * exp(-(2.000000 * g_RT[39] - g_RT[60])) * (refC); + // reaction 637: 2 C3H3 <=> A1- + H + k_f = 5.77e+31 * exp((-7) * logT - (15854.2134365104) * invT); + qf[645] *= k_f; + qr[645] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[39] - g_RT[90])); + // reaction 638: A1- + C2H2 <=> A1C2H2 + k_f = 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); + qf[646] *= k_f; + qr[646] *= k_f * exp(-(g_RT[19] + g_RT[90] - g_RT[91])) * (refC); + // reaction 639: A1- + C2H3 <=> A1C2H3 + k_f = 6000000; + qf[647] *= k_f; + qr[647] *= k_f * exp(-(g_RT[27] + g_RT[90] - g_RT[92])) * (refC); + // reaction 640: A1 + C2H3 <=> A1C2H3 + H + k_f = 18.7 * exp((1.47) * logT - (2784.2877475642) * invT); + qf[648] *= k_f; + qr[648] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[60] - g_RT[92])); + // reaction 641: A1- + C2H4 <=> A1 + C2H3 + k_f = 9.45e-09 * exp((4.47) * logT - (2250.28428614555) * invT); + qf[649] *= k_f; + qr[649] *= k_f * exp(-(-g_RT[27] + g_RT[28] - g_RT[60] + g_RT[90])); + // reaction 642: A1C2H <=> A1C2H* + H + k_f = 4.3e+60 * exp((-12.48) * logT - (74519.1217570248) * invT); + qf[650] *= k_f; + qr[650] *= k_f * exp(-(-g_RT[0] + g_RT[93] - g_RT[94])) * (refCinv); + // reaction 643: A1C2H + H <=> A1C2H* + H2 + k_f = 129 * exp((1.89) * logT - (8845.98035001461) * invT); + qf[651] *= k_f; + qr[651] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[93] - g_RT[94])); + // reaction 644: A1C2H + OH <=> A1C2H* + H2O + k_f = 0.0078 * exp((2.68) * logT - (369.235228534213) * invT); + qf[652] *= k_f; + qr[652] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[93] - g_RT[94])); + // reaction 645: A1C2H2 <=> A1C2H3* + k_f = 59000000000 * exp((0.54) * logT - (13872.1335689054) * invT); + qf[653] *= k_f; + qr[653] *= k_f * exp(-(g_RT[91] - g_RT[95])); + // reaction 646: A1C2H2 <=> A1C2H + H + k_f = 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); + qf[654] *= k_f; + qr[654] *= k_f * exp(-(-g_RT[0] + g_RT[91] - g_RT[93])) * (refCinv); + // reaction 647: A1C2H2 + H <=> A1C2H + H2 + k_f = 165000 * exp((0.49) * logT - (5349.68630983666) * invT); + qf[655] *= k_f; + qr[655] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[91] - g_RT[93])); + // reaction 648: A1C2H2 + OH <=> A1C2H + H2O + k_f = 2500000; + qf[656] *= k_f; + qr[656] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[91] - g_RT[93])); + // reaction 649: A1C2H3 <=> A1C2H3* + H + k_f = 4.3e+60 * exp((-12.48) * logT - (74519.1217570248) * invT); + qf[657] *= k_f; + qr[657] *= k_f * exp(-(-g_RT[0] + g_RT[92] - g_RT[95])) * (refCinv); + // reaction 650: A1C2H3 + H <=> A1C2H3* + H2 + k_f = 5.23 * exp((2.36) * logT - (8512.83078858526) * invT); + qf[658] *= k_f; + qr[658] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[92] - g_RT[95])); + // reaction 651: A1C2H3 + OH <=> A1C2H3* + H2O + k_f = 0.000134 * exp((3.33) * logT - (732.451985745402) * invT); + qf[659] *= k_f; + qr[659] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[92] - g_RT[95])); + // reaction 652: A1C2H3 <=> A1C2H2 + H + k_f = 301000000000000 * exp((0.34) * logT - (55985.2594464376) * invT); + qf[660] *= k_f; + qr[660] *= k_f * exp(-(-g_RT[0] - g_RT[91] + g_RT[92])) * (refCinv); + // reaction 653: A1C2H3 + H <=> A1C2H2 + H2 + k_f = 0.0635 * exp((2.75) * logT - (5862.04139029239) * invT); + qf[661] *= k_f; + qr[661] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[91] + g_RT[92])); + // reaction 654: A1C2H3 + OH <=> A1C2H2 + H2O + k_f = 6.55e-08 * exp((4.2) * logT - (-432.977683591697) * invT); + qf[662] *= k_f; + qr[662] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[91] + g_RT[92])); + // reaction 655: A1C2H* + C2H2 <=> A2- + k_f = 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); + qf[663] *= k_f; + qr[663] *= k_f * exp(-(g_RT[19] + g_RT[94] - g_RT[96])) * (refC); + // reaction 656: A1C2H3* + C2H2 <=> A2 + H + k_f = 0.00302 * exp((2.55) * logT - (1600.817760758) * invT); + qf[664] *= k_f; + qr[664] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[95] - g_RT[97])); + // reaction 657: A1C2H2 + C2H2 <=> A2 + H + k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); + qf[665] *= k_f; + qr[665] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[91] - g_RT[97])); + // reaction 658: A1C2H + C2H3 <=> A2 + H + k_f = 360000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); + qf[666] *= k_f; + qr[666] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[93] - g_RT[97])); + // reaction 659: A1C2H* + C2H4 <=> A2 + H + k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + qf[667] *= k_f; + qr[667] *= k_f * exp(-(-g_RT[0] + g_RT[28] + g_RT[94] - g_RT[97])); + // reaction 660: A1- + C4H4 <=> A2 + H + k_f = 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); + qf[668] *= k_f; + qr[668] *= k_f * exp(-(-g_RT[0] + g_RT[47] + g_RT[90] - g_RT[97])); + // reaction 661: A2 <=> A2- + H + k_f = 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + qf[669] *= k_f; + qr[669] *= k_f * exp(-(-g_RT[0] - g_RT[96] + g_RT[97])) * (refCinv); + // reaction 662: A2 + H <=> A2- + H2 + k_f = 265 * exp((1.87) * logT - (8603.03237593075) * invT); + qf[670] *= k_f; + qr[670] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[96] + g_RT[97])); + // reaction 663: A2 + OH <=> A2- + H2O + k_f = 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); + qf[671] *= k_f; + qr[671] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[96] + g_RT[97])); + // reaction 664: A2 <=> A2* + H + k_f = 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + qf[672] *= k_f; + qr[672] *= k_f * exp(-(-g_RT[0] + g_RT[97] - g_RT[98])) * (refCinv); + // reaction 665: A2 + H <=> A2* + H2 + k_f = 265 * exp((1.87) * logT - (8603.03237593075) * invT); + qf[673] *= k_f; + qr[673] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[97] - g_RT[98])); + // reaction 666: A2 + OH <=> A2* + H2O + k_f = 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); + qf[674] *= k_f; + qr[674] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[97] - g_RT[98])); + // reaction 667: A2- + C2H2 <=> A2C2H2A + k_f = 1.28 * exp((2.05) * logT - (971.796928502101) * invT); + qf[675] *= k_f; + qr[675] *= k_f * exp(-(g_RT[19] + g_RT[96] - g_RT[99])) * (refC); + // reaction 668: A2* + C2H2 <=> A2C2H2B + k_f = 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); + qf[676] *= k_f; + qr[676] *= k_f * exp(-(g_RT[19] + g_RT[98] - g_RT[100])) * (refC); + // reaction 669: A2- + C2H3 <=> A2C2H2A + H + k_f = 6000000; + qf[677] *= k_f; + qr[677] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[96] - g_RT[99])); + // reaction 670: A2* + C2H3 <=> A2C2H2B + H + k_f = 6000000; + qf[678] *= k_f; + qr[678] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[98] - g_RT[100])); + // reaction 671: A2 + C2H3 <=> A2C2H2A + H2 + k_f = 720000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); + qf[679] *= k_f; + qr[679] *= k_f * exp(-(-g_RT[4] + g_RT[27] + g_RT[97] - g_RT[99])); + // reaction 672: A2 + C2H3 <=> A2C2H2B + H2 + k_f = 720000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); + qf[680] *= k_f; + qr[680] *= k_f * exp(-(-g_RT[4] + g_RT[27] + g_RT[97] - g_RT[100])); + // reaction 673: A2- + C2H4 <=> A2C2H2A + H2 + k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + qf[681] *= k_f; + qr[681] *= k_f * exp(-(-g_RT[4] + g_RT[28] + g_RT[96] - g_RT[99])); + // reaction 674: A2* + C2H4 <=> A2C2H2B + H2 + k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + qf[682] *= k_f; + qr[682] *= k_f * exp(-(-g_RT[4] + g_RT[28] + g_RT[98] - g_RT[100])); + // reaction 675: A2C2H2A <=> A2C2HA + H + k_f = 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); + qf[683] *= k_f; + qr[683] *= k_f * exp(-(-g_RT[0] + g_RT[99] - g_RT[101])) * (refCinv); + // reaction 676: A2C2H2A + H <=> A2C2HA + H2 + k_f = 165000 * exp((0.49) * logT - (5349.68630983666) * invT); + qf[684] *= k_f; + qr[684] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[99] - g_RT[101])); + // reaction 677: A2C2H2A + OH <=> A2C2HA + H2O + k_f = 2500000; + qf[685] *= k_f; + qr[685] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[99] - g_RT[101])); + // reaction 678: A2C2H2B <=> A2C2HB + H + k_f = 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); + qf[686] *= k_f; + qr[686] *= k_f * exp(-(-g_RT[0] + g_RT[100] - g_RT[102])) * (refCinv); + // reaction 679: A2C2H2B + H <=> A2C2HB + H2 + k_f = 165000 * exp((0.49) * logT - (5349.68630983666) * invT); + qf[687] *= k_f; + qr[687] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[100] - g_RT[102])); + // reaction 680: A2C2H2B + OH <=> A2C2HB + H2O + k_f = 2500000; + qf[688] *= k_f; + qr[688] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[100] - g_RT[102])); + // reaction 681: A2C2HA <=> A2C2HA* + H + k_f = 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + qf[689] *= k_f; + qr[689] *= k_f * exp(-(-g_RT[0] + g_RT[101] - g_RT[103])) * (refCinv); + // reaction 682: A2C2HA + H <=> A2C2HA* + H2 + k_f = 132 * exp((1.88) * logT - (8464.71824316767) * invT); + qf[690] *= k_f; + qr[690] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[101] - g_RT[103])); + // reaction 683: A2C2HA + OH <=> A2C2HA* + H2O + k_f = 6.72e-05 * exp((3.33) * logT - (732.451985745402) * invT); + qf[691] *= k_f; + qr[691] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[101] - g_RT[103])); + // reaction 684: A2C2HB <=> A2C2HB* + H + k_f = 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + qf[692] *= k_f; + qr[692] *= k_f * exp(-(-g_RT[0] + g_RT[102] - g_RT[104])) * (refCinv); + // reaction 685: A2C2HB + H <=> A2C2HB* + H2 + k_f = 132 * exp((1.88) * logT - (8464.71824316767) * invT); + qf[693] *= k_f; + qr[693] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[102] - g_RT[104])); + // reaction 686: A2C2HB + OH <=> A2C2HB* + H2O + k_f = 6.72e-05 * exp((3.33) * logT - (732.451985745402) * invT); + qf[694] *= k_f; + qr[694] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[102] - g_RT[104])); + // reaction 687: A2C2H2A <=> A2R5 + H + k_f = 288000000000 * exp((0.23) * logT - (8568.15442882383) * invT); + qf[695] *= k_f; + qr[695] *= k_f * exp(-(-g_RT[0] + g_RT[99] - g_RT[105])) * (refCinv); + // reaction 688: A2C2HA + H <=> A2R5 + H + k_f = 3520000 * exp(-(6723.18600615069) * invT); + qf[696] *= k_f; + qr[696] *= k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[101] - g_RT[105])); + // reaction 689: A2R5 <=> A2R5- + H + k_f = 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + qf[697] *= k_f; + qr[697] *= k_f * exp(-(-g_RT[0] + g_RT[105] - g_RT[106])) * (refCinv); + // reaction 690: A2R5 + H <=> A2R5- + H2 + k_f = 265 * exp((1.87) * logT - (8603.03237593075) * invT); + qf[698] *= k_f; + qr[698] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[105] - g_RT[106])); + // reaction 691: A2R5 + OH <=> A2R5- + H2O + k_f = 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); + qf[699] *= k_f; + qr[699] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[105] - g_RT[106])); + // reaction 692: A2R5- + C2H2 <=> A2R5C2H2 + k_f = 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); + qf[700] *= k_f; + qr[700] *= k_f * exp(-(g_RT[19] + g_RT[106] - g_RT[107])) * (refC); + // reaction 693: A2R5- + C2H3 <=> A2R5C2H2 + H + k_f = 6000000; + qf[701] *= k_f; + qr[701] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[106] - g_RT[107])); + // reaction 694: A2R5 + C2H3 <=> A2R5C2H2 + H2 + k_f = 360000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); + qf[702] *= k_f; + qr[702] *= k_f * exp(-(-g_RT[4] + g_RT[27] + g_RT[105] - g_RT[107])); + // reaction 695: A2R5- + C2H4 <=> A2R5C2H2 + H2 + k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + qf[703] *= k_f; + qr[703] *= k_f * exp(-(-g_RT[4] + g_RT[28] + g_RT[106] - g_RT[107])); + // reaction 696: A2R5C2H <=> A2R5C2H* + H + k_f = 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + qf[704] *= k_f; + qr[704] *= k_f * exp(-(-g_RT[0] + g_RT[108] - g_RT[109])) * (refCinv); + // reaction 697: A2R5C2H + H <=> A2R5C2H* + H2 + k_f = 132 * exp((1.88) * logT - (8464.71824316767) * invT); + qf[705] *= k_f; + qr[705] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[108] - g_RT[109])); + // reaction 698: A2R5C2H + OH <=> A2R5C2H* + H2O + k_f = 6.72e-05 * exp((3.33) * logT - (732.451985745402) * invT); + qf[706] *= k_f; + qr[706] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[108] - g_RT[109])); + // reaction 699: A2R5C2H2 <=> A2R5C2H + H + k_f = 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); + qf[707] *= k_f; + qr[707] *= k_f * exp(-(-g_RT[0] + g_RT[107] - g_RT[108])) * (refCinv); + // reaction 700: A2R5C2H2 + H <=> A2R5C2H + H2 + k_f = 165000 * exp((0.49) * logT - (5349.68630983666) * invT); + qf[708] *= k_f; + qr[708] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[107] - g_RT[108])); + // reaction 701: A2R5C2H2 + OH <=> A2R5C2H + H2O + k_f = 2500000; + qf[709] *= k_f; + qr[709] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[107] - g_RT[108])); + // reaction 702: A1 + A1- <=> H + P2 + k_f = 955000 * exp(-(1090.86302379816) * invT); + qf[710] *= k_f; + qr[710] *= k_f * exp(-(-g_RT[0] + g_RT[60] + g_RT[90] - g_RT[110])); + // reaction 703: 2 A1- <=> P2 + k_f = 13900000 * exp(-(56.5263280698442) * invT); + qf[711] *= k_f; + qr[711] *= k_f * exp(-(2.000000 * g_RT[90] - g_RT[110])) * (refC); + // reaction 704: P2 <=> H + P2- + k_f = 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + qf[712] *= k_f; + qr[712] *= k_f * exp(-(-g_RT[0] + g_RT[110] - g_RT[111])) * (refCinv); + // reaction 705: H + P2 <=> H2 + P2- + k_f = 401 * exp((1.8) * logT - (8228.98639607145) * invT); + qf[713] *= k_f; + qr[713] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[110] - g_RT[111])); + // reaction 706: OH + P2 <=> H2O + P2- + k_f = 0.000269 * exp((3.33) * logT - (732.451985745402) * invT); + qf[714] *= k_f; + qr[714] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[110] - g_RT[111])); + // reaction 707: A2C2HA* + C2H2 <=> A3- + k_f = 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); + qf[715] *= k_f; + qr[715] *= k_f * exp(-(g_RT[19] + g_RT[103] - g_RT[112])) * (refC); + // reaction 708: A2C2HB* + C2H2 <=> A3- + k_f = 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); + qf[716] *= k_f; + qr[716] *= k_f * exp(-(g_RT[19] + g_RT[104] - g_RT[112])) * (refC); + // reaction 709: A2C2H2A + C2H2 <=> A3 + H + k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); + qf[717] *= k_f; + qr[717] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[99] - g_RT[113])); + // reaction 710: A2C2H2B + C2H2 <=> A3 + H + k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); + qf[718] *= k_f; + qr[718] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[100] - g_RT[113])); + // reaction 711: C2H2 + P2- <=> A3 + H + k_f = 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); + qf[719] *= k_f; + qr[719] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[111] - g_RT[113])); + // reaction 712: A2C2HA* + C2H3 <=> A3 + k_f = 6000000; + qf[720] *= k_f; + qr[720] *= k_f * exp(-(g_RT[27] + g_RT[103] - g_RT[113])) * (refC); + // reaction 713: A2C2HB* + C2H3 <=> A3 + k_f = 6000000; + qf[721] *= k_f; + qr[721] *= k_f * exp(-(g_RT[27] + g_RT[104] - g_RT[113])) * (refC); + // reaction 714: A2C2HA + C2H3 <=> A3 + H + k_f = 180000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); + qf[722] *= k_f; + qr[722] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[101] - g_RT[113])); + // reaction 715: A2C2HB + C2H3 <=> A3 + H + k_f = 180000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); + qf[723] *= k_f; + qr[723] *= k_f * exp(-(-g_RT[0] + g_RT[27] + g_RT[102] - g_RT[113])); + // reaction 716: A2C2HA* + C2H4 <=> A3 + H + k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + qf[724] *= k_f; + qr[724] *= k_f * exp(-(-g_RT[0] + g_RT[28] + g_RT[103] - g_RT[113])); + // reaction 717: A2C2HB* + C2H4 <=> A3 + H + k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + qf[725] *= k_f; + qr[725] *= k_f * exp(-(-g_RT[0] + g_RT[28] + g_RT[104] - g_RT[113])); + // reaction 718: A2- + C4H4 <=> A3 + H + k_f = 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); + qf[726] *= k_f; + qr[726] *= k_f * exp(-(-g_RT[0] + g_RT[47] + g_RT[96] - g_RT[113])); + // reaction 719: A2* + C4H4 <=> A3 + H + k_f = 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); + qf[727] *= k_f; + qr[727] *= k_f * exp(-(-g_RT[0] + g_RT[47] + g_RT[98] - g_RT[113])); + // reaction 720: A1- + A1C2H <=> A3 + H + k_f = 318000 * exp(-(1090.86302379816) * invT); + qf[728] *= k_f; + qr[728] *= k_f * exp(-(-g_RT[0] + g_RT[90] + g_RT[93] - g_RT[113])); + // reaction 721: A1 + A1C2H* <=> A3 + H + k_f = 239000 * exp(-(1090.86302379816) * invT); + qf[729] *= k_f; + qr[729] *= k_f * exp(-(-g_RT[0] + g_RT[60] + g_RT[94] - g_RT[113])); + // reaction 722: A1- + A1C2H* <=> A3 + k_f = 13900000 * exp(-(56.5263280698442) * invT); + qf[730] *= k_f; + qr[730] *= k_f * exp(-(g_RT[90] + g_RT[94] - g_RT[113])) * (refC); + // reaction 723: A3 <=> A3- + H + k_f = 4.3e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + qf[731] *= k_f; + qr[731] *= k_f * exp(-(-g_RT[0] - g_RT[112] + g_RT[113])) * (refCinv); + // reaction 724: A3 + H <=> A3- + H2 + k_f = 200 * exp((1.8) * logT - (8228.98639607145) * invT); + qf[732] *= k_f; + qr[732] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[112] + g_RT[113])); + // reaction 725: A3 + OH <=> A3- + H2O + k_f = 0.000134 * exp((3.33) * logT - (732.451985745402) * invT); + qf[733] *= k_f; + qr[733] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[112] + g_RT[113])); + // reaction 726: A3 <=> A3* + H + k_f = 4.3e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + qf[734] *= k_f; + qr[734] *= k_f * exp(-(-g_RT[0] + g_RT[113] - g_RT[114])) * (refCinv); + // reaction 727: A3 + H <=> A3* + H2 + k_f = 265 * exp((1.87) * logT - (8603.03237593075) * invT); + qf[735] *= k_f; + qr[735] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[113] - g_RT[114])); + // reaction 728: A3 + OH <=> A3* + H2O + k_f = 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); + qf[736] *= k_f; + qr[736] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[113] - g_RT[114])); + // reaction 729: A3- <=> A2R5- + C2H2 + k_f = 130000000000 * exp((1.08) * logT - (35426.0205063197) * invT); + qf[737] *= k_f; + qr[737] *= k_f * exp(-(-g_RT[19] - g_RT[106] + g_RT[112])) * (refCinv); + // reaction 730: A2R5C2H* + C2H2 <=> A3R5- + k_f = 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); + qf[738] *= k_f; + qr[738] *= k_f * exp(-(g_RT[19] + g_RT[109] - g_RT[115])) * (refC); + // reaction 731: A2R5C2H2 + C2H2 <=> A3R5 + H + k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); + qf[739] *= k_f; + qr[739] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[107] - g_RT[116])); + // reaction 732: A3* + C2H2 <=> A3R5 + H + k_f = 1.28 * exp((2.05) * logT - (971.796928502101) * invT); + qf[740] *= k_f; + qr[740] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[114] - g_RT[116])); + // reaction 733: A3* + C2H3 <=> A3R5 + H2 + k_f = 6000000; + qf[741] *= k_f; + qr[741] *= k_f * exp(-(-g_RT[4] + g_RT[27] + g_RT[114] - g_RT[116])); + // reaction 734: A2R5- + C4H4 <=> A3R5 + H + k_f = 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); + qf[742] *= k_f; + qr[742] *= k_f * exp(-(-g_RT[0] + g_RT[47] + g_RT[106] - g_RT[116])); + // reaction 735: A3R5 <=> A3R5- + H + k_f = 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + qf[743] *= k_f; + qr[743] *= k_f * exp(-(-g_RT[0] - g_RT[115] + g_RT[116])) * (refCinv); + // reaction 736: A3R5 + H <=> A3R5- + H2 + k_f = 265 * exp((1.87) * logT - (8603.03237593075) * invT); + qf[744] *= k_f; + qr[744] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[115] + g_RT[116])); + // reaction 737: A3R5 + OH <=> A3R5- + H2O + k_f = 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); + qf[745] *= k_f; + qr[745] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[115] + g_RT[116])); + // reaction 738: A3- + C2H2 <=> A4 + H + k_f = 1.28 * exp((2.05) * logT - (971.796928502101) * invT); + qf[746] *= k_f; + qr[746] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[112] - g_RT[117])); + // reaction 739: A4 <=> A4- + H + k_f = 1.72e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + qf[747] *= k_f; + qr[747] *= k_f * exp(-(-g_RT[0] + g_RT[117] - g_RT[118])) * (refCinv); + // reaction 740: A4 + H <=> A4- + H2 + k_f = 530 * exp((1.87) * logT - (8603.03237593075) * invT); + qf[748] *= k_f; + qr[748] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[117] - g_RT[118])); + // reaction 741: A4 + OH <=> A4- + H2O + k_f = 0.00193 * exp((3.02) * logT - (2200.96905289668) * invT); + qf[749] *= k_f; + qr[749] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[117] - g_RT[118])); + // reaction 742: A4- + C2H2 <=> A4R5 + H + k_f = 1.28 * exp((2.05) * logT - (971.796928502101) * invT); + qf[750] *= k_f; + qr[750] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[118] - g_RT[119])); + // reaction 743: A3R5- + C2H2 <=> A4R5 + H + k_f = 1.28 * exp((2.05) * logT - (971.796928502101) * invT); + qf[751] *= k_f; + qr[751] *= k_f * exp(-(-g_RT[0] + g_RT[19] + g_RT[115] - g_RT[119])); + // reaction 744: A1- + A2 => FLTN + H + H2 + k_f = 637000 * exp(-(1090.86302379816) * invT); + qf[752] *= k_f; + qr[752] *= k_f * + exp(-(-g_RT[0] - g_RT[4] + g_RT[90] + g_RT[97] - g_RT[120])) * + (refCinv); + // reaction 745: A1 + A2- => FLTN + H + H2 + k_f = 955000 * exp(-(1090.86302379816) * invT); + qf[753] *= k_f; + qr[753] *= k_f * + exp(-(-g_RT[0] - g_RT[4] + g_RT[60] + g_RT[96] - g_RT[120])) * + (refCinv); + // reaction 746: A1- + A2- => FLTN + H2 + k_f = 13900000 * exp(-(56.5263280698442) * invT); + qf[754] *= k_f; + qr[754] *= k_f * exp(-(-g_RT[4] + g_RT[90] + g_RT[96] - g_RT[120])); + // reaction 747: C5H6 <=> C5H5 + H + k_f = 1.73e+68 * exp((-15.16) * logT - (58560.2744791936) * invT); + qf[755] *= k_f; + qr[755] *= k_f * exp(-(-g_RT[0] + g_RT[121] - g_RT[122])) * (refCinv); + // reaction 748: C5H6 + H <=> C5H5 + H2 + k_f = 28000000 * exp(-(1136.56516138654) * invT); + qf[756] *= k_f; + qr[756] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[121] - g_RT[122])); + // reaction 749: C5H6 + H <=> A-C3H5 + C2H2 + k_f = 330000000 * exp(-(6212.03361352623) * invT); + qf[757] *= k_f; + qr[757] *= k_f * exp(-(g_RT[0] - g_RT[19] - g_RT[45] + g_RT[121])); + // reaction 750: C5H6 + H => C2H2 + S-C3H5 + k_f = 330000000 * exp(-(6212.03361352623) * invT); + qf[758] *= k_f; + qr[758] *= k_f * exp(-(g_RT[0] - g_RT[19] - g_RT[42] + g_RT[121])); + // reaction 751: C5H6 + O <=> C5H5 + OH + k_f = 0.0477 * exp((2.71) * logT - (556.859562379503) * invT); + qf[759] *= k_f; + qr[759] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[121] - g_RT[122])); + // reaction 752: C5H6 + OH <=> C5H5 + H2O + k_f = 3.08 * exp((2) * logT); + qf[760] *= k_f; + qr[760] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[121] - g_RT[122])); + // reaction 753: C5H6 + O2 <=> C5H5 + HO2 + k_f = 100000000 * exp(-(18695.0275121444) * invT); + qf[761] *= k_f; + qr[761] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[121] - g_RT[122])); + // reaction 754: C5H6 + HO2 <=> C5H5 + H2O2 + k_f = 0.011 * exp((2.6) * logT - (6491.06222254829) * invT); + qf[762] *= k_f; + qr[762] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[121] - g_RT[122])); + // reaction 755: C5H6 + CH3 <=> C5H5 + CH4 + k_f = 1.8e-07 * exp((4) * logT); + qf[763] *= k_f; + qr[763] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[121] - g_RT[122])); + // reaction 756: C2H3 + C5H6 <=> C2H4 + C5H5 + k_f = 6000000; + qf[764] *= k_f; + qr[764] *= k_f * exp(-(g_RT[27] - g_RT[28] + g_RT[121] - g_RT[122])); + // reaction 757: C5H6 + N-C4H5 <=> C4H6 + C5H5 + k_f = 6000000; + qf[765] *= k_f; + qr[765] *= k_f * exp(-(-g_RT[57] + g_RT[58] + g_RT[121] - g_RT[122])); + // reaction 758: C5H6 + O <=> H + T-C5H5O + k_f = 7660 * exp((0.88) * logT - (573.697192017329) * invT); + qf[766] *= k_f; + qr[766] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[121] - g_RT[123])); + // reaction 759: C5H6 + O => C2H2 + C2H4 + CO + k_f = 389 * exp((1.36) * logT - (446.207249735703) * invT); + qf[767] *= k_f; + qr[767] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[19] - g_RT[28] + g_RT[121])) * + (refCinv); + // reaction 760: C5H6 + OH => C4H6 + HCO + k_f = 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + qf[768] *= k_f; + qr[768] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[57] + g_RT[121])); + // reaction 761: C5H6 + OH => C2H2 + C2H4 + HCO + k_f = 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + qf[769] *= k_f; + qr[769] *= k_f * + exp(-(g_RT[3] - g_RT[10] - g_RT[19] - g_RT[28] + g_RT[121])) * + (refCinv); + // reaction 762: C2H2 + C3H3 <=> C5H5 + k_f = 6.87e+49 * exp((-12.5) * logT - (21167.8140792422) * invT); + qf[770] *= k_f; + qr[770] *= k_f * exp(-(g_RT[19] + g_RT[39] - g_RT[122])) * (refC); + // reaction 763: 2 C5H5 => A2 + 2 H + k_f = 6.39e+23 * exp((-4.03) * logT - (17716.0144566547) * invT); + qf[771] *= k_f; + qr[771] *= k_f * + exp(-(-2.000000 * g_RT[0] - g_RT[97] + 2.000000 * g_RT[122])) * + (refCinv); + // reaction 764: C5H5 + CH3 => C5H4CH2 + 2 H + k_f = 4.91e+25 * exp((-4.85) * logT - (12466.1562689804) * invT); + qf[772] *= k_f; + qr[772] *= k_f * + exp(-(-2.000000 * g_RT[0] + g_RT[14] - g_RT[89] + g_RT[122])) * + (refCinv); + // reaction 765: C5H5 + O <=> C5H4O + H + k_f = 70000000; + qf[773] *= k_f; + qr[773] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[122] - g_RT[124])); + // reaction 766: C5H5 + O2 <=> C5H4O + OH + k_f = 43.4 * exp((1.3) * logT - (8890.47979977172) * invT); + qf[774] *= k_f; + qr[774] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[122] - g_RT[124])); + // reaction 767: C5H5 + HO2 <=> OH + S-C5H5O + k_f = 31000000; + qf[775] *= k_f; + qr[775] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[122] - g_RT[125])); + // reaction 768: C5H5 + OH => H + S-C5H5O + k_f = 10200000; + qf[776] *= k_f; + qr[776] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[122] - g_RT[125])); + // reaction 769: S-C5H5O <=> C5H4O + H + k_f = 20000000000000 * exp(-(15096.4999741416) * invT); + qf[777] *= k_f; + qr[777] *= k_f * exp(-(-g_RT[0] - g_RT[124] + g_RT[125])) * (refCinv); + // reaction 770: T-C5H5O => CO + N-C4H5 + k_f = 1000000000000 * exp(-(18115.3168809707) * invT); + qf[778] *= k_f; + qr[778] *= k_f * exp(-(-g_RT[9] - g_RT[58] + g_RT[123])) * (refCinv); + // reaction 771: H + S-C5H5O => C5H4O + H2 + k_f = 6670000; + qf[779] *= k_f; + qr[779] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[124] + g_RT[125])); + // reaction 772: O + S-C5H5O => C5H4O + OH + k_f = 3330000; + qf[780] *= k_f; + qr[780] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[124] + g_RT[125])); + // reaction 773: OH + S-C5H5O => C5H4O + H2O + k_f = 1670000; + qf[781] *= k_f; + qr[781] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[124] + g_RT[125])); + // reaction 774: O2 + S-C5H5O => C5H4O + HO2 + k_f = 1.43e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); + qf[782] *= k_f; + qr[782] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[124] + g_RT[125])); + // reaction 775: H + T-C5H5O => C5H4O + H2 + k_f = 1330000; + qf[783] *= k_f; + qr[783] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[123] - g_RT[124])); + // reaction 776: O2 + T-C5H5O => C5H4O + HO2 + k_f = 12.8 * exp((1.02) * logT - (-1023.51250524685) * invT); + qf[784] *= k_f; + qr[784] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[123] - g_RT[124])); + // reaction 777: C5H4O => 2 C2H2 + CO + k_f = 3.37e+44 * exp((-8) * logT - (54687.5290834938) * invT); + qf[785] *= k_f; + qr[785] *= k_f * exp(-(-g_RT[9] - 2.000000 * g_RT[19] + g_RT[124])) * + ((refCinv * refCinv)); + // reaction 778: C5H4O + H <=> T-C5H5O + k_f = 2740 * exp((1.46) * logT - (681.939096831924) * invT); + qf[786] *= k_f; + qr[786] *= k_f * exp(-(g_RT[0] - g_RT[123] + g_RT[124])) * (refC); + // reaction 779: C5H4O + O <=> C4H4 + CO2 + k_f = 10000000 * exp(-(1006.67487560903) * invT); + qf[787] *= k_f; + qr[787] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[47] + g_RT[124])); + // reaction 780: C5H5 + C5H6 => C9H8 + CH3 + k_f = 7.86e-07 * exp((3.07) * logT - (2882.91318189527) * invT); + qf[788] *= k_f; + qr[788] *= k_f * exp(-(-g_RT[14] + g_RT[121] + g_RT[122] - g_RT[126])); + // reaction 781: A1- + C3H3 <=> C9H8 + k_f = 10000000; + qf[789] *= k_f; + qr[789] *= k_f * exp(-(g_RT[39] + g_RT[90] - g_RT[126])) * (refC); + // reaction 782: C9H8 <=> C9H7 + H + k_f = 1.73e+68 * exp((-15.16) * logT - (58560.2744791936) * invT); + qf[790] *= k_f; + qr[790] *= k_f * exp(-(-g_RT[0] + g_RT[126] - g_RT[127])) * (refCinv); + // reaction 783: C9H8 + H <=> C9H7 + H2 + k_f = 28000000 * exp(-(1136.56516138654) * invT); + qf[791] *= k_f; + qr[791] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[126] - g_RT[127])); + // reaction 784: A1CH2 + C2H2 <=> C9H8 + H + k_f = 0.0316 * exp((2.48) * logT - (5566.17515163251) * invT); + qf[792] *= k_f; + qr[792] *= k_f * exp(-(-g_RT[0] + g_RT[19] - g_RT[126] + g_RT[128])); + // reaction 785: C9H8 + O <=> C9H7 + OH + k_f = 0.0477 * exp((2.71) * logT - (556.859562379503) * invT); + qf[793] *= k_f; + qr[793] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[126] - g_RT[127])); + // reaction 786: C9H8 + OH <=> C9H7 + H2O + k_f = 3.08 * exp((2) * logT); + qf[794] *= k_f; + qr[794] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[126] - g_RT[127])); + // reaction 787: C9H8 + O2 <=> C9H7 + HO2 + k_f = 100000000 * exp(-(18695.0275121444) * invT); + qf[795] *= k_f; + qr[795] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[126] - g_RT[127])); + // reaction 788: C9H8 + HO2 <=> C9H7 + H2O2 + k_f = 0.011 * exp((2.6) * logT - (6491.06222254829) * invT); + qf[796] *= k_f; + qr[796] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[126] - g_RT[127])); + // reaction 789: C9H8 + CH3 <=> C9H7 + CH4 + k_f = 1.8e-07 * exp((4) * logT); + qf[797] *= k_f; + qr[797] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[126] - g_RT[127])); + // reaction 790: C9H8 + O => C9H6O + 2 H + k_f = 3830 * exp((0.88) * logT - (573.697192017329) * invT); + qf[798] *= k_f; + qr[798] *= k_f * + exp(-(-2.000000 * g_RT[0] + g_RT[2] + g_RT[126] - g_RT[129])) * + (refCinv); + // reaction 791: C9H8 + OH => C2H4 + HCO + O-C6H4 + k_f = 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + qf[799] *= k_f; + qr[799] *= k_f * + exp(-(g_RT[3] - g_RT[10] - g_RT[28] + g_RT[126] - g_RT[130])) * + (refCinv); + // reaction 792: C5H5 + C9H7 => A3 + 2 H + k_f = 2.56e+23 * exp((-4.03) * logT - (17716.0144566547) * invT); + qf[800] *= k_f; + qr[800] *= k_f * + exp(-(-2.000000 * g_RT[0] - g_RT[113] + g_RT[122] + g_RT[127])) * + (refCinv); + // reaction 793: C9H7 + CH3 => A2 + 2 H + k_f = 1.96e+25 * exp((-4.85) * logT - (12466.1562689804) * invT); + qf[801] *= k_f; + qr[801] *= k_f * + exp(-(-2.000000 * g_RT[0] + g_RT[14] - g_RT[97] + g_RT[127])) * + (refCinv); + // reaction 794: C9H7 + O <=> C9H6O + H + k_f = 28000000; + qf[802] *= k_f; + qr[802] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[127] - g_RT[129])); + // reaction 795: C9H7 + O2 <=> C9H6O + OH + k_f = 17.4 * exp((1.3) * logT - (8890.47979977172) * invT); + qf[803] *= k_f; + qr[803] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[127] - g_RT[129])); + // reaction 796: C9H7 + HO2 => C9H6O + H2O + k_f = 12400000; + qf[804] *= k_f; + qr[804] *= k_f * exp(-(-g_RT[5] + g_RT[7] + g_RT[127] - g_RT[129])); + // reaction 797: C9H7 + OH => C9H6O + 2 H + k_f = 4080000; + qf[805] *= k_f; + qr[805] *= k_f * + exp(-(-2.000000 * g_RT[0] + g_RT[3] + g_RT[127] - g_RT[129])) * + (refCinv); + // reaction 798: C3H3 + C9H7 => A2R5 + 2 H + k_f = 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + qf[806] *= k_f; + qr[806] *= k_f * + exp(-(-2.000000 * g_RT[0] + g_RT[39] - g_RT[105] + g_RT[127])) * + (refCinv); + // reaction 799: C9H6O => C2H2 + CO + O-C6H4 + k_f = 3.37e+44 * exp((-8) * logT - (54687.5290834938) * invT); + qf[807] *= k_f; + qr[807] *= k_f * exp(-(-g_RT[9] - g_RT[19] + g_RT[129] - g_RT[130])) * + ((refCinv * refCinv)); + // reaction 800: C9H6O + H => A1C2H3* + CO + k_f = 1370 * exp((1.46) * logT - (681.939096831924) * invT); + qf[808] *= k_f; + qr[808] *= k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[95] + g_RT[129])); + // reaction 801: A1CH3 + H <=> A1 + CH3 + k_f = 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); + qf[809] *= k_f; + qr[809] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[60] + g_RT[131])); + // reaction 802: A1CH3 <=> A1CH2 + H + k_f = 15600000000000 * exp((0.68) * logT - (44890.1974981087) * invT); + qf[810] *= k_f; + qr[810] *= k_f * exp(-(-g_RT[0] - g_RT[128] + g_RT[131])) * (refCinv); + // reaction 803: A1CH3 <=> A1- + CH3 + k_f = 4.35e+22 * exp((-1.73) * logT - (52439.6501730108) * invT); + qf[811] *= k_f; + qr[811] *= k_f * exp(-(-g_RT[14] - g_RT[90] + g_RT[131])) * (refCinv); + // reaction 804: A1CH2 + H <=> A1- + CH3 + k_f = 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); + qf[812] *= k_f; + qr[812] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[90] + g_RT[128])); + // reaction 805: A1CH2 <=> C2H2 + C5H5 + k_f = 820000000000000 * exp(-(40597.7039849612) * invT); + qf[813] *= k_f; + qr[813] *= k_f * exp(-(-g_RT[19] - g_RT[122] + g_RT[128])) * (refCinv); + // reaction 806: A1CH3 + O2 <=> A1CH2 + HO2 + k_f = 21.8 * exp((2.5) * logT - (23170.3396399788) * invT); + qf[814] *= k_f; + qr[814] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[128] + g_RT[131])); + // reaction 807: A1CH3 + H <=> A1CH2 + H2 + k_f = 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); + qf[815] *= k_f; + qr[815] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[128] + g_RT[131])); + // reaction 808: A1CH3 + OH <=> A1CH2 + H2O + k_f = 0.177 * exp((2.39) * logT - (-303.082365647525) * invT); + qf[816] *= k_f; + qr[816] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[128] + g_RT[131])); + // reaction 809: A1CH3 + OH <=> A1OH + CH3 + k_f = 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); + qf[817] *= k_f; + qr[817] *= k_f * exp(-(g_RT[3] - g_RT[14] + g_RT[131] - g_RT[132])); + // reaction 810: A1CH3 + OH <=> H + HOA1CH3 + k_f = 3.14e-05 * exp((3.37) * logT - (2375.36382059797) * invT); + qf[818] *= k_f; + qr[818] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[131] - g_RT[133])); + // reaction 811: A1CH3 + O <=> A1CH2 + OH + k_f = 1.18e-06 * exp((4.09) * logT - (1280.89273330599) * invT); + qf[819] *= k_f; + qr[819] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[128] + g_RT[131])); + // reaction 812: A1CH3 + O <=> HOA1CH3 + k_f = 1690000 * exp((0.3) * logT - (2215.40633903862) * invT); + qf[820] *= k_f; + qr[820] *= k_f * exp(-(g_RT[2] + g_RT[131] - g_RT[133])) * (refC); + // reaction 813: A1CH3 + O <=> H + OA1CH3 + k_f = 16.6 * exp((1.8) * logT - (2000.12018507405) * invT); + qf[821] *= k_f; + qr[821] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[131] - g_RT[134])); + // reaction 814: A1CH3 + CH3 <=> A1CH2 + CH4 + k_f = 422000000 * exp(-(11199.6957896497) * invT); + qf[822] *= k_f; + qr[822] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[128] + g_RT[131])); + // reaction 815: A1CH3 + HO2 <=> A1CH2 + H2O2 + k_f = 0.0933 * exp((2.5) * logT - (7389.49016117606) * invT); + qf[823] *= k_f; + qr[823] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[128] + g_RT[131])); + // reaction 816: A1- + A1CH3 <=> A1 + A1CH2 + k_f = 79400000 * exp(-(6013.58508919948) * invT); + qf[824] *= k_f; + qr[824] *= k_f * exp(-(-g_RT[60] + g_RT[90] - g_RT[128] + g_RT[131])); + // reaction 817: A1CH2 + O <=> A1CH2O + k_f = 228000000; + qf[825] *= k_f; + qr[825] *= k_f * exp(-(g_RT[2] + g_RT[128] - g_RT[135])) * (refC); + // reaction 818: A1CH2 + OH <=> A1CH2OH + k_f = 20000000; + qf[826] *= k_f; + qr[826] *= k_f * exp(-(g_RT[3] + g_RT[128] - g_RT[136])) * (refC); + // reaction 819: A1CH2 + HO2 <=> A1CH2O + OH + k_f = 1190 * exp((1.03) * logT - (-1131.75441006145) * invT); + qf[827] *= k_f; + qr[827] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[128] - g_RT[135])); + // reaction 820: A1CH2 + C3H3 => A2 + 2 H + k_f = 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + qf[828] *= k_f; + qr[828] *= k_f * + exp(-(-2.000000 * g_RT[0] + g_RT[39] - g_RT[97] + g_RT[128])) * + (refCinv); + // reaction 821: A1CH2 + O2 <=> A1CHO + OH + k_f = 3760000000 * exp((-1.55) * logT - (5697.26812524129) * invT); + qf[829] *= k_f; + qr[829] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[128] - g_RT[137])); + // reaction 822: A1CH2 + O2 <=> A1O + CH2O + k_f = 6.26e+31 * exp((-8.86) * logT - (8344.44946004034) * invT); + qf[830] *= k_f; + qr[830] *= k_f * exp(-(g_RT[1] - g_RT[15] + g_RT[128] - g_RT[138])); + // reaction 823: A1CH2O + H (+M) <=> A1CH2OH (+M) + k_f = 2430000 * exp((0.52) * logT - (25.2564444567389) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 4.66e+29 * exp(-7.44 * logT - (7085.20510769727) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3) * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + + exp(-10000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[31] *= Corr * k_f; + qr[31] *= Corr * k_f * exp(-(g_RT[0] + g_RT[135] - g_RT[136])) * (refC); + // reaction 824: A1CH2OH + H <=> A1CH2O + H2 + k_f = 4.2 * exp((2.1) * logT - (2451.13818613484) * invT); + qf[831] *= k_f; + qr[831] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[135] + g_RT[136])); + // reaction 825: A1CH2OH + O <=> A1CH2O + OH + k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); + qf[832] *= k_f; + qr[832] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[135] + g_RT[136])); + // reaction 826: A1CH2OH + OH <=> A1CH2O + H2O + k_f = 6.3 * exp((2) * logT - (755.308086706252) * invT); + qf[833] *= k_f; + qr[833] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[135] + g_RT[136])); + // reaction 827: A1CH2OH + CH3 <=> A1CH2O + CH4 + k_f = 10 * exp((1.5) * logT - (5002.09946226537) * invT); + qf[834] *= k_f; + qr[834] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[135] + g_RT[136])); + // reaction 828: A1- + CH2O <=> A1 + HCO + k_f = 0.0855 * exp((2.19) * logT - (19.2430053003725) * invT); + qf[835] *= k_f; + qr[835] *= k_f * exp(-(-g_RT[10] + g_RT[15] - g_RT[60] + g_RT[90])); + // reaction 829: A1CH2O <=> A1CHO + H + k_f = 5.26e+28 * exp((-5.08) * logT - (11196.0877261558) * invT); + qf[836] *= k_f; + qr[836] *= k_f * exp(-(-g_RT[0] + g_RT[135] - g_RT[137])) * (refCinv); + // reaction 830: A1CH2O <=> A1- + CH2O + k_f = 7.21e+33 * exp((-6.21) * logT - (18543.4838132373) * invT); + qf[837] *= k_f; + qr[837] *= k_f * exp(-(-g_RT[15] - g_RT[90] + g_RT[135])) * (refCinv); + // reaction 831: A1CH2O <=> A1 + HCO + k_f = 2.37e+32 * exp((-6.1) * logT - (14497.5463376675) * invT); + qf[838] *= k_f; + qr[838] *= k_f * exp(-(-g_RT[10] - g_RT[60] + g_RT[135])) * (refCinv); + // reaction 832: A1CH2O + H <=> A1CHO + H2 + k_f = 13300000; + qf[839] *= k_f; + qr[839] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[135] - g_RT[137])); + // reaction 833: A1CH2O + O <=> A1CHO + OH + k_f = 6670000; + qf[840] *= k_f; + qr[840] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[135] - g_RT[137])); + // reaction 834: A1CH2O + OH <=> A1CHO + H2O + k_f = 3330000; + qf[841] *= k_f; + qr[841] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[135] - g_RT[137])); + // reaction 835: A1CH2O + O2 <=> A1CHO + HO2 + k_f = 2.85e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); + qf[842] *= k_f; + qr[842] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[135] - g_RT[137])); + // reaction 836: A1CHO => A1- + CO + H + k_f = 2.1e+16 * exp(-(41132.9101342112) * invT); + qf[843] *= k_f; + qr[843] *= k_f * exp(-(-g_RT[0] - g_RT[9] - g_RT[90] + g_RT[137])) * + ((refCinv * refCinv)); + // reaction 837: A1CHO + H => A1- + CO + H2 + k_f = 4090 * exp((1.16) * logT - (1209.93415126087) * invT); + qf[844] *= k_f; + qr[844] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[90] + g_RT[137])) * + (refCinv); + // reaction 838: A1CHO + O => A1- + CO + OH + k_f = 5840000 * exp(-(910.454816940505) * invT); + qf[845] *= k_f; + qr[845] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[90] + g_RT[137])) * + (refCinv); + // reaction 839: A1CHO + OH => A1- + CO + H2O + k_f = 289 * exp((1.35) * logT - (-791.38872164445) * invT); + qf[846] *= k_f; + qr[846] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[90] + g_RT[137])) * + (refCinv); + // reaction 840: A1CHO + O2 => A1- + CO + HO2 + k_f = 0.12 * exp((2.5) * logT - (18898.2867877963) * invT); + qf[847] *= k_f; + qr[847] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] - g_RT[90] + g_RT[137])) * + (refCinv); + // reaction 841: A1CHO + HO2 => A1- + CO + H2O2 + k_f = 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); + qf[848] *= k_f; + qr[848] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[90] + g_RT[137])) * + (refCinv); + // reaction 842: A1CHO + CH3 => A1- + CH4 + CO + k_f = 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); + qf[849] *= k_f; + qr[849] *= k_f * + exp(-(-g_RT[9] + g_RT[14] - g_RT[25] - g_RT[90] + g_RT[137])) * + (refCinv); + // reaction 843: HOA1CH3 <=> H + OA1CH3 + k_f = 1.01e+71 * exp((-15.92) * logT - (62796.2416642712) * invT); + qf[850] *= k_f; + qr[850] *= k_f * exp(-(-g_RT[0] + g_RT[133] - g_RT[134])) * (refCinv); + // reaction 844: H + HOA1CH3 <=> H2 + OA1CH3 + k_f = 115000000 * exp(-(6238.49274581424) * invT); + qf[851] *= k_f; + qr[851] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[133] - g_RT[134])); + // reaction 845: HOA1CH3 + O <=> OA1CH3 + OH + k_f = 28100000 * exp(-(3699.55834799645) * invT); + qf[852] *= k_f; + qr[852] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[133] - g_RT[134])); + // reaction 846: HOA1CH3 + OH <=> H2O + OA1CH3 + k_f = 2.95 * exp((2) * logT - (-660.290715869005) * invT); + qf[853] *= k_f; + qr[853] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[133] - g_RT[134])); + // reaction 847: OA1CH3 => C5H4CH2 + CO + H + k_f = 29000000000 * exp(-(18329.400347104) * invT); + qf[854] *= k_f; + qr[854] *= k_f * exp(-(-g_RT[0] - g_RT[9] - g_RT[89] + g_RT[134])) * + ((refCinv * refCinv)); + // reaction 848: A1CH3 <=> A1CH3* + H + k_f = 8.39e+60 * exp((-12.48) * logT - (74519.1217570248) * invT); + qf[855] *= k_f; + qr[855] *= k_f * exp(-(-g_RT[0] + g_RT[131] - g_RT[139])) * (refCinv); + // reaction 849: A1CH3 + H <=> A1CH3* + H2 + k_f = 391 * exp((1.8) * logT - (8228.98639607145) * invT); + qf[856] *= k_f; + qr[856] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[131] - g_RT[139])); + // reaction 850: A1CH3 + O <=> A1CH3* + OH + k_f = 26000000 * exp(-(7396.7062881637) * invT); + qf[857] *= k_f; + qr[857] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[131] - g_RT[139])); + // reaction 851: A1CH3 + OH <=> A1CH3* + H2O + k_f = 0.0136 * exp((2.69) * logT - (311.501180466438) * invT); + qf[858] *= k_f; + qr[858] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[131] - g_RT[139])); + // reaction 852: A1CH3 + CH3 <=> A1CH3* + CH4 + k_f = 1.79e-08 * exp((4.46) * logT - (6862.70282674505) * invT); + qf[859] *= k_f; + qr[859] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[131] - g_RT[139])); + // reaction 853: A1CH3* + O <=> OA1CH3 + k_f = 100000000; + qf[860] *= k_f; + qr[860] *= k_f * exp(-(g_RT[2] - g_RT[134] + g_RT[139])) * (refC); + // reaction 854: A1CH3* + OH <=> H + OA1CH3 + k_f = 30000000; + qf[861] *= k_f; + qr[861] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[134] + g_RT[139])); + // reaction 855: A1CH3* + HO2 <=> OA1CH3 + OH + k_f = 30000000; + qf[862] *= k_f; + qr[862] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[134] + g_RT[139])); + // reaction 856: A1CH3* + O2 <=> O + OA1CH3 + k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + qf[863] *= k_f; + qr[863] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[134] + g_RT[139])); + // reaction 857: A1CH3* + O2 => C5H4CH2 + CO2 + H + k_f = 25500000 * exp((-0.44) * logT - (-829.874732245195) * invT); + qf[864] *= k_f; + qr[864] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[6] - g_RT[89] + g_RT[139])) * + (refCinv); + // reaction 858: A1CH3* + O2 => C2H3 + 2 CO + P-C3H4 + k_f = 25500000 * exp((-0.44) * logT - (-829.874732245195) * invT); + qf[865] *= k_f; + qr[865] *= + k_f * + exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[27] - g_RT[40] + g_RT[139])) * + ((refCinv * refCinv)); + // reaction 859: A1C2H4 + H <=> A1C2H5 + k_f = 36100000; + qf[866] *= k_f; + qr[866] *= k_f * exp(-(g_RT[0] + g_RT[140] - g_RT[141])) * (refC); + // reaction 860: A1CH2 + CH3 <=> A1C2H5 + k_f = 20000000; + qf[867] *= k_f; + qr[867] *= k_f * exp(-(g_RT[14] + g_RT[128] - g_RT[141])) * (refC); + // reaction 861: A1- + C2H5 <=> A1C2H5 + k_f = 20000000; + qf[868] *= k_f; + qr[868] *= k_f * exp(-(g_RT[29] + g_RT[90] - g_RT[141])) * (refC); + // reaction 862: A1C2H5 + H <=> A1 + C2H5 + k_f = 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); + qf[869] *= k_f; + qr[869] *= k_f * exp(-(g_RT[0] - g_RT[29] - g_RT[60] + g_RT[141])); + // reaction 863: A1C2H5 + OH <=> A1OH + C2H5 + k_f = 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); + qf[870] *= k_f; + qr[870] *= k_f * exp(-(g_RT[3] - g_RT[29] - g_RT[132] + g_RT[141])); + // reaction 864: A1C2H5 + H <=> A1C2H4 + H2 + k_f = 4.83e-08 * exp((4.71) * logT - (3125.86115597913) * invT); + qf[871] *= k_f; + qr[871] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[140] + g_RT[141])); + // reaction 865: A1C2H5 + O <=> A1C2H4 + OH + k_f = 1.96e-06 * exp((4.09) * logT - (1280.89273330599) * invT); + qf[872] *= k_f; + qr[872] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[140] + g_RT[141])); + // reaction 866: A1C2H5 + OH <=> A1C2H4 + H2O + k_f = 4.47 * exp((2.01) * logT - (184.01627035147) * invT); + qf[873] *= k_f; + qr[873] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[140] + g_RT[141])); + // reaction 867: A1C2H5 + HO2 <=> A1C2H4 + H2O2 + k_f = 0.00803 * exp((2.6) * logT - (6999.8092395102) * invT); + qf[874] *= k_f; + qr[874] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[140] + g_RT[141])); + // reaction 868: A1C2H5 + CH3 <=> A1C2H4 + CH4 + k_f = 7.53e-07 * exp((3.65) * logT - (3599.73022583411) * invT); + qf[875] *= k_f; + qr[875] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[140] + g_RT[141])); + // reaction 869: A1C2H4 <=> A1- + C2H4 + k_f = 172000000000 * exp((0.78) * logT - (19476.7947311387) * invT); + qf[876] *= k_f; + qr[876] *= k_f * exp(-(-g_RT[28] - g_RT[90] + g_RT[140])) * (refCinv); + // reaction 870: A1C2H4 <=> A1C2H3 + H + k_f = 3790000 * exp((2.08) * logT - (16156.0931143266) * invT); + qf[877] *= k_f; + qr[877] *= k_f * exp(-(-g_RT[0] - g_RT[92] + g_RT[140])) * (refCinv); + // reaction 871: A1C2H4 + H <=> A1C2H3 + H2 + k_f = 1670000; + qf[878] *= k_f; + qr[878] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[92] + g_RT[140])); + // reaction 872: A1C2H4 + OH <=> A1C2H3 + H2O + k_f = 24100000; + qf[879] *= k_f; + qr[879] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[92] + g_RT[140])); + // reaction 873: A1C2H4 + CH3 <=> A1C2H3 + CH4 + k_f = 3310000 * exp(-(-387.275546003312) * invT); + qf[880] *= k_f; + qr[880] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[92] + g_RT[140])); + // reaction 874: A1C2H4 + O2 <=> A1C2H3 + HO2 + k_f = 37000000000 * exp((-1.63) * logT - (1719.88385605406) * invT); + qf[881] *= k_f; + qr[881] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[92] + g_RT[140])); + // reaction 875: A1C2H4 + O <=> A1CH2 + CH2O + k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + qf[882] *= k_f; + qr[882] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[128] + g_RT[140])); + // reaction 876: A1C2H4 + O <=> A1CHO + CH3 + k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + qf[883] *= k_f; + qr[883] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[137] + g_RT[140])); + // reaction 877: A1C2H4 + HO2 => A1CH2 + CH2O + OH + k_f = 7000000 * exp(-(-502.733577805547) * invT); + qf[884] *= k_f; + qr[884] *= k_f * + exp(-(-g_RT[3] + g_RT[7] - g_RT[15] - g_RT[128] + g_RT[140])) * + (refCinv); + // reaction 878: A1C2H4 + O2 => C8H9O2 + k_f = 4.82e+30 * exp((-8.23) * logT - (2600.27147721273) * invT); + qf[885] *= k_f; + qr[885] *= k_f * exp(-(g_RT[1] + g_RT[140] - g_RT[142])) * (refC); + // reaction 879: A1C2H4 + O2 => A1CH2 + HCO + OH + k_f = 0.0388 * exp((1.84) * logT - (-291.055487334792) * invT); + qf[886] *= k_f; + qr[886] *= k_f * + exp(-(g_RT[1] - g_RT[3] - g_RT[10] - g_RT[128] + g_RT[140])) * + (refCinv); + // reaction 880: C8H9O2 => A1C2H4 + O2 + k_f = 1.21e+45 * exp((-10.15) * logT - (20538.7932469863) * invT); + qf[887] *= k_f; + qr[887] *= k_f * exp(-(-g_RT[1] - g_RT[140] + g_RT[142])) * (refCinv); + // reaction 881: C8H9O2 => A1C2H3 + HO2 + k_f = 2.45e+25 * exp((-4.48) * logT - (16408.6625910607) * invT); + qf[888] *= k_f; + qr[888] *= k_f * exp(-(-g_RT[7] - g_RT[92] + g_RT[142])) * (refCinv); + // reaction 882: C8H9O2 => A1CH2 + HCO + OH + k_f = 12300000000000 * exp((-1.12) * logT - (13594.3076477147) * invT); + qf[889] *= k_f; + qr[889] *= k_f * exp(-(-g_RT[3] - g_RT[10] - g_RT[128] + g_RT[142])) * + ((refCinv * refCinv)); + // reaction 883: C8H9O2 => C8H8OOH + k_f = 0.0545 * exp((3.57) * logT - (8100.2987981252) * invT); + qf[890] *= k_f; + qr[890] *= k_f * exp(-(g_RT[142] - g_RT[143])); + // reaction 884: C8H8OOH + O2 => OC8H7OOH + OH + k_f = 100000; + qf[891] *= k_f; + qr[891] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[143] - g_RT[144])); + // reaction 885: OC8H7OOH => A1- + CH2O + CO + OH + k_f = 630000000000000 * exp(-(21660.9261543976) * invT); + qf[892] *= k_f; + qr[892] *= k_f * + exp(-(-g_RT[3] - g_RT[9] - g_RT[15] - g_RT[90] + g_RT[144])) * + ((refCinv * refCinv * refCinv)); + // reaction 886: A1C2H3 => A1 + H2C2 + k_f = 240000000000000 * exp(-(39316.8112516552) * invT); + qf[893] *= k_f; + qr[893] *= k_f * exp(-(-g_RT[33] - g_RT[60] + g_RT[92])) * (refCinv); + // reaction 887: A1C2H3 + O <=> A1CH2 + HCO + k_f = 51 * exp((1.66) * logT - (330.749217933468) * invT); + qf[894] *= k_f; + qr[894] *= k_f * exp(-(g_RT[2] - g_RT[10] + g_RT[92] - g_RT[128])); + // reaction 888: A1C2H3 + CH3 <=> A1C2H2 + CH4 + k_f = 0.114 * exp((2) * logT - (4629.25617023733) * invT); + qf[895] *= k_f; + qr[895] *= k_f * exp(-(g_RT[14] - g_RT[25] - g_RT[91] + g_RT[92])); + // reaction 889: A1C2H3 + OH <=> A1CHO + CH3 + k_f = 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + qf[896] *= k_f; + qr[896] *= k_f * exp(-(g_RT[3] - g_RT[14] + g_RT[92] - g_RT[137])); + // reaction 890: A1C2H3 + OH <=> A1CH2 + CH2O + k_f = 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + qf[897] *= k_f; + qr[897] *= k_f * exp(-(g_RT[3] - g_RT[15] + g_RT[92] - g_RT[128])); + // reaction 891: A1C2H3 + OH <=> A1OH + C2H3 + k_f = 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); + qf[898] *= k_f; + qr[898] *= k_f * exp(-(g_RT[3] - g_RT[27] + g_RT[92] - g_RT[132])); + // reaction 892: A1C2H3 + O <=> A1C2H3* + OH + k_f = 13300000 * exp(-(7396.7062881637) * invT); + qf[899] *= k_f; + qr[899] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[92] - g_RT[95])); + // reaction 893: A1C2H2 + O <=> A1CH2 + CO + k_f = 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); + qf[900] *= k_f; + qr[900] *= k_f * exp(-(g_RT[2] - g_RT[9] + g_RT[91] - g_RT[128])); + // reaction 894: A1C2H2 + O2 <=> A1C2H + HO2 + k_f = 0.67 * exp((1.61) * logT - (-193.637773001656) * invT); + qf[901] *= k_f; + qr[901] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[91] - g_RT[93])); + // reaction 895: A1C2H2 + O2 => A1CH2 + CO + O + k_f = 303000 * exp((0.29) * logT - (6.0134391563664) * invT); + qf[902] *= k_f; + qr[902] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[9] + g_RT[91] - g_RT[128])) * + (refCinv); + // reaction 896: A1C2H2 + O2 <=> A1CHO + HCO + k_f = 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); + qf[903] *= k_f; + qr[903] *= k_f * exp(-(g_RT[1] - g_RT[10] + g_RT[91] - g_RT[137])); + // reaction 897: A1C2H + OH <=> A1 + HCCO + k_f = 10000000; + qf[904] *= k_f; + qr[904] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[60] + g_RT[93])); + // reaction 898: A1CH3CH3 <=> A1CH3CH2 + H + k_f = 2.5e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); + qf[905] *= k_f; + qr[905] *= k_f * exp(-(-g_RT[0] + g_RT[145] - g_RT[146])) * (refCinv); + // reaction 899: A1CH3CH3 <=> A1CH3* + CH3 + k_f = 4.32e+29 * exp((-3.58) * logT - (55436.818698877) * invT); + qf[906] *= k_f; + qr[906] *= k_f * exp(-(-g_RT[14] - g_RT[139] + g_RT[145])) * (refCinv); + // reaction 900: A1CH3CH3 + H <=> A1CH3CH2 + H2 + k_f = 1.29e-05 * exp((3.98) * logT - (1703.04622641623) * invT); + qf[907] *= k_f; + qr[907] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[145] - g_RT[146])); + // reaction 901: A1CH3CH3 + O <=> A1CH3CH2 + OH + k_f = 2.36e-06 * exp((4.09) * logT - (1280.89273330599) * invT); + qf[908] *= k_f; + qr[908] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[145] - g_RT[146])); + // reaction 902: A1CH3CH3 + OH <=> A1CH3CH2 + H2O + k_f = 0.354 * exp((2.39) * logT - (-303.082365647525) * invT); + qf[909] *= k_f; + qr[909] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[145] - g_RT[146])); + // reaction 903: A1CH3CH3 + O2 <=> A1CH3CH2 + HO2 + k_f = 43.6 * exp((2.5) * logT - (23170.3396399788) * invT); + qf[910] *= k_f; + qr[910] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[145] - g_RT[146])); + // reaction 904: A1CH3CH3 + HO2 <=> A1CH3CH2 + H2O2 + k_f = 0.187 * exp((2.5) * logT - (7389.49016117606) * invT); + qf[911] *= k_f; + qr[911] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[145] - g_RT[146])); + // reaction 905: A1CH3CH3 + CH3 <=> A1CH3CH2 + CH4 + k_f = 844000000 * exp(-(11199.6957896497) * invT); + qf[912] *= k_f; + qr[912] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[145] - g_RT[146])); + // reaction 906: A1CH3CH3 + H <=> A1CH3 + CH3 + k_f = 4.62 * exp((2.17) * logT - (2095.13252374463) * invT); + qf[913] *= k_f; + qr[913] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[131] + g_RT[145])); + // reaction 907: A1CH3CH3 + OH <=> CH3 + HOA1CH3 + k_f = 0.00157 * exp((2.88) * logT - (1621.26345388965) * invT); + qf[914] *= k_f; + qr[914] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[133] + g_RT[145])); + // reaction 908: A1CH3CH3 + O => A1CH3 + CO + 2 H + k_f = 182 * exp((1.55) * logT - (1555.11059100296) * invT); + qf[915] *= k_f; + qr[915] *= + k_f * + exp(-(-2.000000 * g_RT[0] + g_RT[2] - g_RT[9] - g_RT[131] + g_RT[145])) * + ((refCinv * refCinv)); + // reaction 909: A1CH3CH2 => A1 + C2H2 + H + k_f = 820000000000000 * exp(-(40597.7039849612) * invT); + qf[916] *= k_f; + qr[916] *= k_f * exp(-(-g_RT[0] - g_RT[19] - g_RT[60] + g_RT[146])) * + ((refCinv * refCinv)); + // reaction 910: A1CH3CH2 + H <=> A1CH3* + CH3 + k_f = 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); + qf[917] *= k_f; + qr[917] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[139] + g_RT[146])); + // reaction 911: A1CH3CH2 + O <=> A1CH3CHO + H + k_f = 4370000000000 * exp((-1.34) * logT - (801.010224294637) * invT); + qf[918] *= k_f; + qr[918] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[146] - g_RT[147])); + // reaction 912: A1CH3CH2 + O <=> A1CH3* + CH2O + k_f = 5.99e+17 * exp((-2.47) * logT - (8148.40631137613) * invT); + qf[919] *= k_f; + qr[919] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[139] + g_RT[146])); + // reaction 913: A1CH3CH2 + O <=> A1CH3 + HCO + k_f = 1.97e+16 * exp((-2.36) * logT - (4102.46883580632) * invT); + qf[920] *= k_f; + qr[920] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[131] + g_RT[146])); + // reaction 914: A1CH3CH2 + OH => A1CH3CHO + H2 + k_f = 20000000; + qf[921] *= k_f; + qr[921] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[146] - g_RT[147])); + // reaction 915: A1CH3CH2 + O2 <=> A1CH3CHO + OH + k_f = 0.000138 * exp((2.42) * logT - (3744.05779775357) * invT); + qf[922] *= k_f; + qr[922] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[146] - g_RT[147])); + // reaction 916: A1CH3CH2 + O2 <=> CH2O + OA1CH3 + k_f = 0.00657 * exp((1.87) * logT - (2517.28601685487) * invT); + qf[923] *= k_f; + qr[923] *= k_f * exp(-(g_RT[1] - g_RT[15] - g_RT[134] + g_RT[146])); + // reaction 917: A1CH3CH2 + HO2 => A1CH3CHO + H + OH + k_f = 22800000 * exp((-0.31) * logT - (-330.749217933468) * invT); + qf[924] *= k_f; + qr[924] *= k_f * + exp(-(-g_RT[0] - g_RT[3] + g_RT[7] + g_RT[146] - g_RT[147])) * + (refCinv); + // reaction 918: A1CH3CH2 + HO2 => A1CH3* + CH2O + OH + k_f = 3130000000000 * exp((-1.44) * logT - (7016.64686914803) * invT); + qf[925] *= k_f; + qr[925] *= k_f * + exp(-(-g_RT[3] + g_RT[7] - g_RT[15] - g_RT[139] + g_RT[146])) * + (refCinv); + // reaction 919: A1CH3CH2 + HO2 => A1CH3 + HCO + OH + k_f = 103000000000 * exp((-1.33) * logT - (2970.70939357821) * invT); + qf[926] *= k_f; + qr[926] *= k_f * + exp(-(-g_RT[3] + g_RT[7] - g_RT[10] - g_RT[131] + g_RT[146])) * + (refCinv); + // reaction 920: A1CH3CH2 + C3H3 => A2CH3 + 2 H + k_f = 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + qf[927] *= k_f; + qr[927] *= k_f * + exp(-(-2.000000 * g_RT[0] + g_RT[39] + g_RT[146] - g_RT[148])) * + (refCinv); + // reaction 921: A1CH3CHO <=> A1CHOCH2 + H + k_f = 1.25e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); + qf[928] *= k_f; + qr[928] *= k_f * exp(-(-g_RT[0] + g_RT[147] - g_RT[149])) * (refCinv); + // reaction 922: A1CH3CHO => A1- + CH3 + CO + k_f = 2.16e+29 * exp((-3.58) * logT - (55436.818698877) * invT); + qf[929] *= k_f; + qr[929] *= k_f * exp(-(-g_RT[9] - g_RT[14] - g_RT[90] + g_RT[147])) * + ((refCinv * refCinv)); + // reaction 923: A1CH3CHO => A1CH3* + CO + H + k_f = 2.1e+16 * exp(-(41132.9101342112) * invT); + qf[930] *= k_f; + qr[930] *= k_f * exp(-(-g_RT[0] - g_RT[9] - g_RT[139] + g_RT[147])) * + ((refCinv * refCinv)); + // reaction 924: A1CH3CHO + H <=> A1CHOCH2 + H2 + k_f = 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); + qf[931] *= k_f; + qr[931] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[147] - g_RT[149])); + // reaction 925: A1CH3CHO + O <=> A1CHOCH2 + OH + k_f = 1.18e-06 * exp((4.09) * logT - (1280.89273330599) * invT); + qf[932] *= k_f; + qr[932] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[147] - g_RT[149])); + // reaction 926: A1CH3CHO + OH <=> A1CHOCH2 + H2O + k_f = 0.177 * exp((2.39) * logT - (-303.082365647525) * invT); + qf[933] *= k_f; + qr[933] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[147] - g_RT[149])); + // reaction 927: A1CH3CHO + O2 <=> A1CHOCH2 + HO2 + k_f = 21.8 * exp((2.5) * logT - (23170.3396399788) * invT); + qf[934] *= k_f; + qr[934] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[147] - g_RT[149])); + // reaction 928: A1CH3CHO + HO2 <=> A1CHOCH2 + H2O2 + k_f = 0.0933 * exp((2.5) * logT - (7389.49016117606) * invT); + qf[935] *= k_f; + qr[935] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[147] - g_RT[149])); + // reaction 929: A1CH3CHO + CH3 <=> A1CHOCH2 + CH4 + k_f = 422000000 * exp(-(11199.6957896497) * invT); + qf[936] *= k_f; + qr[936] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[147] - g_RT[149])); + // reaction 930: A1CH3CHO + H => A1CH3* + CO + H2 + k_f = 4090 * exp((1.16) * logT - (1209.93415126087) * invT); + qf[937] *= k_f; + qr[937] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[139] + g_RT[147])) * + (refCinv); + // reaction 931: A1CH3CHO + O => A1CH3* + CO + OH + k_f = 5840000 * exp(-(910.454816940505) * invT); + qf[938] *= k_f; + qr[938] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[139] + g_RT[147])) * + (refCinv); + // reaction 932: A1CH3CHO + OH => A1CH3* + CO + H2O + k_f = 289 * exp((1.35) * logT - (-791.38872164445) * invT); + qf[939] *= k_f; + qr[939] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[139] + g_RT[147])) * + (refCinv); + // reaction 933: A1CH3CHO + O2 => A1CH3* + CO + HO2 + k_f = 0.12 * exp((2.5) * logT - (18898.2867877963) * invT); + qf[940] *= k_f; + qr[940] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] - g_RT[139] + g_RT[147])) * + (refCinv); + // reaction 934: A1CH3CHO + HO2 => A1CH3* + CO + H2O2 + k_f = 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); + qf[941] *= k_f; + qr[941] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[139] + g_RT[147])) * + (refCinv); + // reaction 935: A1CH3CHO + CH3 => A1CH3* + CH4 + CO + k_f = 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); + qf[942] *= k_f; + qr[942] *= k_f * + exp(-(-g_RT[9] + g_RT[14] - g_RT[25] - g_RT[139] + g_RT[147])) * + (refCinv); + // reaction 936: A1CH3CHO + H <=> A1CH3 + HCO + k_f = 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); + qf[943] *= k_f; + qr[943] *= k_f * exp(-(g_RT[0] - g_RT[10] - g_RT[131] + g_RT[147])); + // reaction 937: A1CH3CHO + H <=> A1CHO + CH3 + k_f = 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); + qf[944] *= k_f; + qr[944] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[137] + g_RT[147])); + // reaction 938: A1CH3CHO + OH <=> HCO + HOA1CH3 + k_f = 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); + qf[945] *= k_f; + qr[945] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[133] + g_RT[147])); + // reaction 939: A1CH3CHO + OH => A1O + CH3 + CO + H + k_f = 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); + qf[946] *= k_f; + qr[946] *= + k_f * + exp(-(-g_RT[0] + g_RT[3] - g_RT[9] - g_RT[14] - g_RT[138] + g_RT[147])) * + ((refCinv * refCinv)); + // reaction 940: A1CHOCH2 + O <=> A1CHOCHO + H + k_f = 4370000000000 * exp((-1.34) * logT - (801.010224294637) * invT); + qf[947] *= k_f; + qr[947] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[149] - g_RT[150])); + // reaction 941: A1CHOCH2 + O => A1- + CH2O + CO + k_f = 5.99e+17 * exp((-2.47) * logT - (8148.40631137613) * invT); + qf[948] *= k_f; + qr[948] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[15] - g_RT[90] + g_RT[149])) * + (refCinv); + // reaction 942: A1CHOCH2 + O <=> A1CHO + HCO + k_f = 1.97e+16 * exp((-2.36) * logT - (4102.46883580632) * invT); + qf[949] *= k_f; + qr[949] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[137] + g_RT[149])); + // reaction 943: A1CHOCH2 + OH => A1CHOCHO + H2 + k_f = 20000000; + qf[950] *= k_f; + qr[950] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[149] - g_RT[150])); + // reaction 944: A1CHOCH2 + O2 <=> A1CHOCHO + OH + k_f = 0.000138 * exp((2.42) * logT - (3846.28626341179) * invT); + qf[951] *= k_f; + qr[951] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[149] - g_RT[150])); + // reaction 945: A1CHOCH2 + HO2 => A1CHOCHO + H + OH + k_f = 1190 * exp((1.03) * logT - (-1131.75441006145) * invT); + qf[952] *= k_f; + qr[952] *= k_f * + exp(-(-g_RT[0] - g_RT[3] + g_RT[7] + g_RT[149] - g_RT[150])) * + (refCinv); + // reaction 946: A1CHOCHO => A1- + 2 CO + H + k_f = 4.2e+16 * exp(-(41132.9101342112) * invT); + qf[953] *= k_f; + qr[953] *= k_f * + exp(-(-g_RT[0] - 2.000000 * g_RT[9] - g_RT[90] + g_RT[150])) * + ((refCinv * refCinv * refCinv)); + // reaction 947: A1CHOCHO + H => A1CHO + CO + H + k_f = 8180 * exp((1.16) * logT - (1209.93415126087) * invT); + qf[44] *= k_f; + qr[44] *= k_f * exp(-(-g_RT[9] - g_RT[137] + g_RT[150])) * (refCinv); + // reaction 948: A1CHOCHO + O => A1CHO + CO + O + k_f = 11700000 * exp(-(910.454816940505) * invT); + qf[45] *= k_f; + qr[45] *= k_f * exp(-(-g_RT[9] - g_RT[137] + g_RT[150])) * (refCinv); + // reaction 949: A1CHOCHO + OH => A1CHO + CO + OH + k_f = 578 * exp((1.35) * logT - (-791.38872164445) * invT); + qf[46] *= k_f; + qr[46] *= k_f * exp(-(-g_RT[9] - g_RT[137] + g_RT[150])) * (refCinv); + // reaction 950: A1CHOCHO + O2 => A1CHO + CO + O2 + k_f = 0.24 * exp((2.5) * logT - (18898.2867877963) * invT); + qf[47] *= k_f; + qr[47] *= k_f * exp(-(-g_RT[9] - g_RT[137] + g_RT[150])) * (refCinv); + // reaction 951: A1CHOCHO + HO2 => A1CHO + CO + HO2 + k_f = 0.0818 * exp((2.5) * logT - (5134.39512370543) * invT); + qf[48] *= k_f; + qr[48] *= k_f * exp(-(-g_RT[9] - g_RT[137] + g_RT[150])) * (refCinv); + // reaction 952: A1CHOCHO + CH3 => A1CHO + CO + CH3 + k_f = 6.98e-14 * exp((6.21) * logT - (820.253229595009) * invT); + qf[49] *= k_f; + qr[49] *= k_f * exp(-(-g_RT[9] - g_RT[137] + g_RT[150])) * (refCinv); + // reaction 953: A1CHOCHO + H <=> A1CHO + HCO + k_f = 4.62 * exp((2.17) * logT - (2095.13252374463) * invT); + qf[954] *= k_f; + qr[954] *= k_f * exp(-(g_RT[0] - g_RT[10] - g_RT[137] + g_RT[150])); + // reaction 954: A1CHOCHO + OH => A1O + CO + H + HCO + k_f = 0.00157 * exp((2.88) * logT - (1621.26345388965) * invT); + qf[955] *= k_f; + qr[955] *= + k_f * + exp(-(-g_RT[0] + g_RT[3] - g_RT[9] - g_RT[10] - g_RT[138] + g_RT[150])) * + ((refCinv * refCinv)); + // reaction 955: A2CH3 + H <=> A2 + CH3 + k_f = 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); + qf[956] *= k_f; + qr[956] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[97] + g_RT[148])); + // reaction 956: A2CH3 + OH <=> A2OH + CH3 + k_f = 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); + qf[957] *= k_f; + qr[957] *= k_f * exp(-(g_RT[3] - g_RT[14] + g_RT[148] - g_RT[151])); + // reaction 957: A2CH3 <=> A2CH2 + H + k_f = 1.25e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); + qf[958] *= k_f; + qr[958] *= k_f * exp(-(-g_RT[0] + g_RT[148] - g_RT[152])) * (refCinv); + // reaction 958: A2CH3 <=> A2- + CH3 + k_f = 3.2e+34 * exp((-5.02) * logT - (57493.4652120209) * invT); + qf[959] *= k_f; + qr[959] *= k_f * exp(-(-g_RT[14] - g_RT[96] + g_RT[148])) * (refCinv); + // reaction 959: A2CH2 + H <=> A2- + CH3 + k_f = 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); + qf[960] *= k_f; + qr[960] *= k_f * exp(-(g_RT[0] - g_RT[14] - g_RT[96] + g_RT[152])); + // reaction 960: A2CH2 <=> C2H2 + C9H7 + k_f = 820000000000000 * exp(-(40597.7039849612) * invT); + qf[961] *= k_f; + qr[961] *= k_f * exp(-(-g_RT[19] - g_RT[127] + g_RT[152])) * (refCinv); + // reaction 961: A2CH3 + H <=> A2CH2 + H2 + k_f = 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); + qf[962] *= k_f; + qr[962] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[148] - g_RT[152])); + // reaction 962: A2CH3 + O <=> A2CH2 + OH + k_f = 1.18e-06 * exp((4.09) * logT - (1280.89273330599) * invT); + qf[963] *= k_f; + qr[963] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[148] - g_RT[152])); + // reaction 963: A2CH3 + OH <=> A2CH2 + H2O + k_f = 0.177 * exp((2.39) * logT - (-303.082365647525) * invT); + qf[964] *= k_f; + qr[964] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[148] - g_RT[152])); + // reaction 964: A2CH3 + O2 <=> A2CH2 + HO2 + k_f = 21.8 * exp((2.5) * logT - (23170.3396399788) * invT); + qf[965] *= k_f; + qr[965] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[148] - g_RT[152])); + // reaction 965: A2CH3 + CH3 <=> A2CH2 + CH4 + k_f = 422000000 * exp(-(11199.6957896497) * invT); + qf[966] *= k_f; + qr[966] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[148] - g_RT[152])); + // reaction 966: A2CH3 + HO2 <=> A2CH2 + H2O2 + k_f = 0.0933 * exp((2.5) * logT - (7389.49016117606) * invT); + qf[967] *= k_f; + qr[967] *= k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[148] - g_RT[152])); + // reaction 967: A2CH3 + O => A2 + CO + 2 H + k_f = 11000000 * exp(-(2280.35148192738) * invT); + qf[968] *= k_f; + qr[968] *= + k_f * + exp(-(-2.000000 * g_RT[0] + g_RT[2] - g_RT[9] - g_RT[97] + g_RT[148])) * + ((refCinv * refCinv)); + // reaction 968: A2CH3 + O => C9H7 + CH3 + CO + k_f = 14700000 * exp(-(2280.35148192738) * invT); + qf[969] *= k_f; + qr[969] *= k_f * + exp(-(g_RT[2] - g_RT[9] - g_RT[14] - g_RT[127] + g_RT[148])) * + (refCinv); + // reaction 969: A2CH2 + O <=> A2CH2O + k_f = 228000000; + qf[970] *= k_f; + qr[970] *= k_f * exp(-(g_RT[2] + g_RT[152] - g_RT[153])) * (refC); + // reaction 970: A2CH2 + OH => A2CH2O + H + k_f = 20000000; + qf[971] *= k_f; + qr[971] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[152] - g_RT[153])); + // reaction 971: A2CH2 + HO2 <=> A2CH2O + OH + k_f = 1190 * exp((1.03) * logT - (-1131.75441006145) * invT); + qf[972] *= k_f; + qr[972] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[152] - g_RT[153])); + // reaction 972: A2CH2 + C3H3 => A3 + 2 H + k_f = 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + qf[973] *= k_f; + qr[973] *= k_f * + exp(-(-2.000000 * g_RT[0] + g_RT[39] - g_RT[113] + g_RT[152])) * + (refCinv); + // reaction 973: A2CH2 + O2 <=> A2CHO + OH + k_f = 3760000000 * exp((-1.55) * logT - (5697.26812524129) * invT); + qf[974] *= k_f; + qr[974] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[152] - g_RT[154])); + // reaction 974: A2CH2 + O2 <=> A2O + CH2O + k_f = 3080 * exp((0.37) * logT - (8509.22272509144) * invT); + qf[975] *= k_f; + qr[975] *= k_f * exp(-(g_RT[1] - g_RT[15] + g_RT[152] - g_RT[155])); + // reaction 975: A2CH2O <=> A2CHO + H + k_f = 5.26e+28 * exp((-5.08) * logT - (11196.0877261558) * invT); + qf[976] *= k_f; + qr[976] *= k_f * exp(-(-g_RT[0] + g_RT[153] - g_RT[154])) * (refCinv); + // reaction 976: A2CH2O <=> A2- + CH2O + k_f = 7.21e+33 * exp((-6.21) * logT - (18543.4838132373) * invT); + qf[977] *= k_f; + qr[977] *= k_f * exp(-(-g_RT[15] - g_RT[96] + g_RT[153])) * (refCinv); + // reaction 977: A2CH2O + H <=> A2CHO + H2 + k_f = 13300000; + qf[978] *= k_f; + qr[978] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[153] - g_RT[154])); + // reaction 978: A2CH2O + O <=> A2CHO + OH + k_f = 6670000; + qf[979] *= k_f; + qr[979] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[153] - g_RT[154])); + // reaction 979: A2CH2O + OH <=> A2CHO + H2O + k_f = 3330000; + qf[980] *= k_f; + qr[980] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[153] - g_RT[154])); + // reaction 980: A2CH2O + O2 <=> A2CHO + HO2 + k_f = 2.85e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); + qf[981] *= k_f; + qr[981] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[153] - g_RT[154])); + // reaction 981: A2CHO => A2- + CO + H + k_f = 2.1e+16 * exp(-(41132.9101342112) * invT); + qf[982] *= k_f; + qr[982] *= k_f * exp(-(-g_RT[0] - g_RT[9] - g_RT[96] + g_RT[154])) * + ((refCinv * refCinv)); + // reaction 982: A2CHO + H => A2- + CO + H2 + k_f = 4090 * exp((1.16) * logT - (1209.93415126087) * invT); + qf[983] *= k_f; + qr[983] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] - g_RT[96] + g_RT[154])) * + (refCinv); + // reaction 983: A2CHO + O => A2- + CO + OH + k_f = 5840000 * exp(-(910.454816940505) * invT); + qf[984] *= k_f; + qr[984] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] - g_RT[96] + g_RT[154])) * + (refCinv); + // reaction 984: A2CHO + OH => A2- + CO + H2O + k_f = 289 * exp((1.35) * logT - (-791.38872164445) * invT); + qf[985] *= k_f; + qr[985] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] - g_RT[96] + g_RT[154])) * + (refCinv); + // reaction 985: A2CHO + O2 => A2- + CO + HO2 + k_f = 0.12 * exp((2.5) * logT - (18898.2867877963) * invT); + qf[986] *= k_f; + qr[986] *= k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] - g_RT[96] + g_RT[154])) * + (refCinv); + // reaction 986: A2CHO + HO2 => A2- + CO + H2O2 + k_f = 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); + qf[987] *= k_f; + qr[987] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[9] - g_RT[96] + g_RT[154])) * + (refCinv); + // reaction 987: A2CHO + CH3 => A2- + CH4 + CO + k_f = 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); + qf[988] *= k_f; + qr[988] *= k_f * + exp(-(-g_RT[9] + g_RT[14] - g_RT[25] - g_RT[96] + g_RT[154])) * + (refCinv); + // reaction 988: A1 <=> A1- + H + k_f = 1.29e+61 * exp((-12.48) * logT - (74519.1217570248) * invT); + qf[989] *= k_f; + qr[989] *= k_f * exp(-(-g_RT[0] + g_RT[60] - g_RT[90])) * (refCinv); + // reaction 989: A1- (+M) <=> H + O-C6H4 (+M) + k_f = 4300000000000 * exp((0.62) * logT - (38899.4685098701) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + (0.75) * sc[9] + + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + redP = Corr / k_f * 1e+78 * exp(-18.87 * logT - (45340.0128113383) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.098) * exp(-T * 0.0014367816091954) + + 0.902 * exp(-T * 0.00279329608938547) + exp(-3856 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[32] *= Corr * k_f; + qr[32] *= Corr * k_f * exp(-(-g_RT[0] + g_RT[90] - g_RT[130])) * (refCinv); + // reaction 990: C2H2 + C4H2 <=> O-C6H4 + k_f = 5e+72 * exp((-19.31) * logT - (34178.8030322893) * invT); + qf[990] *= k_f; + qr[990] *= k_f * exp(-(g_RT[19] + g_RT[50] - g_RT[130])) * (refC); + // reaction 991: A1 + H <=> A1- + H2 + k_f = 602 * exp((1.8) * logT - (8228.98639607145) * invT); + qf[991] *= k_f; + qr[991] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[60] - g_RT[90])); + // reaction 992: A1 + OH <=> A1- + H2O + k_f = 0.0234 * exp((2.68) * logT - (369.235228534213) * invT); + qf[992] *= k_f; + qr[992] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[60] - g_RT[90])); + // reaction 993: A1 + OH <=> A1OH + H + k_f = 0.000132 * exp((3.25) * logT - (2813.15225551476) * invT); + qf[993] *= k_f; + qr[993] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[60] - g_RT[132])); + // reaction 994: A1 + O2 <=> A1- + HO2 + k_f = 434000000 * exp(-(32353.0776149166) * invT); + qf[994] *= k_f; + qr[994] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[60] - g_RT[90])); + // reaction 995: A1 + O <=> A1O + H + k_f = 274 * exp((1.55) * logT - (1555.11059100296) * invT); + qf[995] *= k_f; + qr[995] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[60] - g_RT[138])); + // reaction 996: A1 + O <=> A1O + H + k_f = 19.9 * exp((1.8) * logT - (2000.12018507405) * invT); + qf[996] *= k_f; + qr[996] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[60] - g_RT[138])); + // reaction 997: A1 + O <=> A1OH + k_f = 2030000 * exp((0.3) * logT - (2215.40633903862) * invT); + qf[997] *= k_f; + qr[997] *= k_f * exp(-(g_RT[2] + g_RT[60] - g_RT[132])) * (refC); + // reaction 998: A1 + O <=> C5H6 + CO + k_f = 58000000000 * exp((-0.77) * logT - (7694.98293465279) * invT); + qf[998] *= k_f; + qr[998] *= k_f * exp(-(g_RT[2] - g_RT[9] + g_RT[60] - g_RT[121])); + // reaction 999: A1 + O <=> A1- + OH + k_f = 40000000 * exp(-(7396.7062881637) * invT); + qf[999] *= k_f; + qr[999] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[60] - g_RT[90])); + // reaction 1000: A1- + O2 <=> A1O + O + k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + qf[1000] *= k_f; + qr[1000] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[90] - g_RT[138])); + // reaction 1001: A1- + O2 <=> H + OC6H4O + k_f = 30000000 * exp(-(4519.81157759146) * invT); + qf[1001] *= k_f; + qr[1001] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[90] - g_RT[156])); + // reaction 1002: A1- + O <=> A1O + k_f = 100000000; + qf[1002] *= k_f; + qr[1002] *= k_f * exp(-(g_RT[2] + g_RT[90] - g_RT[138])) * (refC); + // reaction 1003: A1- + OH <=> A1O + H + k_f = 30000000; + qf[1003] *= k_f; + qr[1003] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[90] - g_RT[138])); + // reaction 1004: A1- + HO2 <=> A1O + OH + k_f = 30000000; + qf[1004] *= k_f; + qr[1004] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[90] - g_RT[138])); + // reaction 1005: A1- + CH4 <=> A1 + CH3 + k_f = 3.89e-09 * exp((4.57) * logT - (2645.97864696777) * invT); + qf[1005] *= k_f; + qr[1005] *= k_f * exp(-(-g_RT[14] + g_RT[25] - g_RT[60] + g_RT[90])); + // reaction 1006: A1OH <=> C5H6 + CO + k_f = 6.59e+15 * exp((-0.61) * logT - (37297.4480612808) * invT); + qf[1006] *= k_f; + qr[1006] *= k_f * exp(-(-g_RT[9] - g_RT[121] + g_RT[132])) * (refCinv); + // reaction 1007: A1OH <=> A1O + H + k_f = 1.01e+71 * exp((-15.92) * logT - (62796.2416642712) * invT); + qf[1007] *= k_f; + qr[1007] *= k_f * exp(-(-g_RT[0] + g_RT[132] - g_RT[138])) * (refCinv); + // reaction 1008: A1OH + H <=> A1O + H2 + k_f = 6.83e-05 * exp((3.4) * logT - (3639.41892426613) * invT); + qf[1008] *= k_f; + qr[1008] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[132] - g_RT[138])); + // reaction 1009: A1OH + OH <=> A1O + H2O + k_f = 1.73e-05 * exp((3.4) * logT - (-574.899879848602) * invT); + qf[1009] *= k_f; + qr[1009] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[132] - g_RT[138])); + // reaction 1010: A1OH + CH3 <=> A1O + CH4 + k_f = 3.7e-10 * exp((4.7) * logT - (2429.48980517192) * invT); + qf[1010] *= k_f; + qr[1010] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[132] - g_RT[138])); + // reaction 1011: A1OH + O2 <=> A1O + HO2 + k_f = 73200000 * exp(-(20833.4567978149) * invT); + qf[1011] *= k_f; + qr[1011] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[132] - g_RT[138])); + // reaction 1012: A1O <=> C5H5 + CO + k_f = 29000000000 * exp(-(18329.400347104) * invT); + qf[1012] *= k_f; + qr[1012] *= k_f * exp(-(-g_RT[9] - g_RT[122] + g_RT[138])) * (refCinv); + // reaction 1013: A1O + O <=> H + OC6H4O + k_f = 63400000 * exp((0.03) * logT - (-198.448524326749) * invT); + qf[1013] *= k_f; + qr[1013] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[138] - g_RT[156])); + // reaction 1014: A1O + O2 <=> OC6H4O + OH + k_f = 65.1 * exp((1.3) * logT - (8890.47979977172) * invT); + qf[1014] *= k_f; + qr[1014] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[138] - g_RT[156])); + // reaction 1015: OC6H4O <=> C5H4O + CO + k_f = 740000000000 * exp(-(29690.2663704776) * invT); + qf[1015] *= k_f; + qr[1015] *= k_f * exp(-(-g_RT[9] - g_RT[124] + g_RT[156])) * (refCinv); + // reaction 1016: H + OC6H4O <=> CO + T-C5H5O + k_f = 4300 * exp((1.45) * logT - (1945.99420050009) * invT); + qf[1016] *= k_f; + qr[1016] *= k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[123] + g_RT[156])); + // reaction 1017: O + OC6H4O => C2H2 + CH2CO + 2 CO + k_f = 30000000 * exp(-(2516.0833290236) * invT); + qf[1017] *= k_f; + qr[1017] *= + k_f * + exp(-(g_RT[2] - 2.000000 * g_RT[9] - g_RT[18] - g_RT[19] + g_RT[156])) * + ((refCinv * refCinv)); + // reaction 1018: A2 + O <=> A2O + H + k_f = 18300000 * exp(-(2279.1487940961) * invT); + qf[1018] *= k_f; + qr[1018] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[97] - g_RT[155])); + // reaction 1019: A2 + O <=> A2OH + k_f = 18300000 * exp(-(2279.1487940961) * invT); + qf[1019] *= k_f; + qr[1019] *= k_f * exp(-(g_RT[2] + g_RT[97] - g_RT[151])) * (refC); + // reaction 1020: A2 + OH <=> A2OH + H + k_f = 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); + qf[1020] *= k_f; + qr[1020] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[97] - g_RT[151])); + // reaction 1021: A2- + O2 <=> A2O + O + k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + qf[1021] *= k_f; + qr[1021] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[96] - g_RT[155])); + // reaction 1022: A2* + O2 <=> A2O + O + k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + qf[1022] *= k_f; + qr[1022] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[98] - g_RT[155])); + // reaction 1023: A2- + O2 => C9H6O + CO + H + k_f = 30000000 * exp(-(4519.81157759146) * invT); + qf[1023] *= k_f; + qr[1023] *= k_f * + exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[96] - g_RT[129])) * + (refCinv); + // reaction 1024: A2* + O2 => C9H6O + CO + H + k_f = 30000000 * exp(-(4519.81157759146) * invT); + qf[1024] *= k_f; + qr[1024] *= k_f * + exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[98] - g_RT[129])) * + (refCinv); + // reaction 1025: A2- + O <=> A2O + k_f = 100000000; + qf[1025] *= k_f; + qr[1025] *= k_f * exp(-(g_RT[2] + g_RT[96] - g_RT[155])) * (refC); + // reaction 1026: A2* + O <=> A2O + k_f = 100000000; + qf[1026] *= k_f; + qr[1026] *= k_f * exp(-(g_RT[2] + g_RT[98] - g_RT[155])) * (refC); + // reaction 1027: A2- + OH <=> A2O + H + k_f = 30000000; + qf[1027] *= k_f; + qr[1027] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[96] - g_RT[155])); + // reaction 1028: A2* + OH <=> A2O + H + k_f = 30000000; + qf[1028] *= k_f; + qr[1028] *= k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[98] - g_RT[155])); + // reaction 1029: A2OH <=> C9H8 + CO + k_f = 8.62e+15 * exp((-0.61) * logT - (37297.4480612808) * invT); + qf[1029] *= k_f; + qr[1029] *= k_f * exp(-(-g_RT[9] - g_RT[126] + g_RT[151])) * (refCinv); + // reaction 1030: A2OH <=> A2O + H + k_f = 1.01e+71 * exp((-15.92) * logT - (62796.2416642712) * invT); + qf[1030] *= k_f; + qr[1030] *= k_f * exp(-(-g_RT[0] + g_RT[151] - g_RT[155])) * (refCinv); + // reaction 1031: A2OH + H <=> A2O + H2 + k_f = 6.83e-05 * exp((3.4) * logT - (3639.41892426613) * invT); + qf[1031] *= k_f; + qr[1031] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[151] - g_RT[155])); + // reaction 1032: A2OH + OH <=> A2O + H2O + k_f = 1.73e-05 * exp((3.4) * logT - (-574.899879848602) * invT); + qf[1032] *= k_f; + qr[1032] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[151] - g_RT[155])); + // reaction 1033: A2OH + CH3 <=> A2O + CH4 + k_f = 3.7e-10 * exp((4.7) * logT - (2429.48980517192) * invT); + qf[1033] *= k_f; + qr[1033] *= k_f * exp(-(g_RT[14] - g_RT[25] + g_RT[151] - g_RT[155])); + // reaction 1034: A2O <=> C9H7 + CO + k_f = 29000000000 * exp(-(18329.400347104) * invT); + qf[1034] *= k_f; + qr[1034] *= k_f * exp(-(-g_RT[9] - g_RT[127] + g_RT[155])) * (refCinv); + // reaction 1035: A2O + O => C9H6O + CO + H + k_f = 168000000; + qf[1035] *= k_f; + qr[1035] *= k_f * + exp(-(-g_RT[0] + g_RT[2] - g_RT[9] - g_RT[129] + g_RT[155])) * + (refCinv); + // reaction 1036: A2O + O2 => C9H6O + CO + OH + k_f = 65.1 * exp((1.3) * logT - (8890.47979977172) * invT); + qf[1036] *= k_f; + qr[1036] *= k_f * + exp(-(g_RT[1] - g_RT[3] - g_RT[9] - g_RT[129] + g_RT[155])) * + (refCinv); + // reaction 1037: A3- + O2 => A2C2H2B + 2 CO + k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + qf[1037] *= k_f; + qr[1037] *= k_f * + exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[100] + g_RT[112])) * + (refCinv); + // reaction 1038: A3* + O2 => A2C2H2A + 2 CO + k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + qf[1038] *= k_f; + qr[1038] *= k_f * + exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[99] + g_RT[114])) * + (refCinv); + // reaction 1039: A4- + O2 => A3- + 2 CO + k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + qf[1039] *= k_f; + qr[1039] *= k_f * + exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[112] + g_RT[118])) * + (refCinv); + // reaction 1040: A2R5- + O2 => A2- + 2 CO + k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + qf[1040] *= k_f; + qr[1040] *= k_f * + exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[96] + g_RT[106])) * + (refCinv); + // reaction 1041: A3R5- + O2 => A3- + 2 CO + k_f = 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + qf[1041] *= k_f; + qr[1041] *= k_f * + exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[112] + g_RT[115])) * + (refCinv); + // reaction 1042: A3 + OH => A2C2HA + CH3 + CO + k_f = 0.00011 * exp((3.25) * logT - (2813.15225551476) * invT); + qf[1042] *= k_f; + qr[1042] *= k_f * + exp(-(g_RT[3] - g_RT[9] - g_RT[14] - g_RT[101] + g_RT[113])) * + (refCinv); + // reaction 1043: A3 + OH => A2C2HB + CH3 + CO + k_f = 0.00011 * exp((3.25) * logT - (2813.15225551476) * invT); + qf[1043] *= k_f; + qr[1043] *= k_f * + exp(-(g_RT[3] - g_RT[9] - g_RT[14] - g_RT[102] + g_RT[113])) * + (refCinv); + // reaction 1044: A4 + OH => A3 + HCCO + k_f = 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); + qf[1044] *= k_f; + qr[1044] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[113] + g_RT[117])); + // reaction 1045: A2R5 + OH => A2 + HCCO + k_f = 0.000176 * exp((3.25) * logT - (2813.15225551476) * invT); + qf[1045] *= k_f; + qr[1045] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[97] + g_RT[105])); + // reaction 1046: A3R5 + OH => A3 + HCCO + k_f = 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); + qf[1046] *= k_f; + qr[1046] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[113] + g_RT[116])); + // reaction 1047: A4R5 + OH => A4 + HCCO + k_f = 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); + qf[1047] *= k_f; + qr[1047] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[117] + g_RT[119])); + // reaction 1048: FLTN + OH => A3 + HCCO + k_f = 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); + qf[1048] *= k_f; + qr[1048] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[113] + g_RT[120])); +} + +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) +{ + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + const amrex::Real refC = 101325 / 8.31446 * invT; + const amrex::Real refCinv = 1 / refC; + + for (int i = 0; i < 158; ++i) { + wdot[i] = 0.0; + } + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 158; ++i) { + mixture += sc[i]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[158]; + gibbs(g_RT, T); + + { + // reaction 11: H + O2 (+M) <=> HO2 (+M) + const amrex::Real k_f = 5120000 * exp((0.44) * logT); + amrex::Real Corr = mixture + (-0.15) * sc[1] + (-0.25) * sc[4] + + (10.89) * sc[5] + (1.18) * sc[6] + + (0.0900000000000001) * sc[9] + (-0.6) * sc[21]; + const amrex::Real redP = Corr / k_f * 63300000 * exp(-1.4 * logT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10(0.0 + 0.5 * exp(-T * 1e-10) + 0.0); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[1]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[1] - g_RT[7])) * (refC) * (sc[7]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] -= qdot; + wdot[7] += qdot; + } + + { + // reaction 13: 2 OH (+M) <=> H2O2 (+M) + const amrex::Real k_f = 111000000 * exp((-0.37) * logT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 201000 * exp(-0.58 * logT - -1153.40782319102 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2654 * exp(-T * 0.0106382978723404) + + 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[3] * sc[3])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[3] - g_RT[8])) * (refC) * (sc[8]); + const amrex::Real qdot = qf - qr; + wdot[3] -= 2.000000 * qdot; + wdot[8] += qdot; + } + + { + // reaction 26: CO + O (+M) <=> CO2 (+M) + const amrex::Real k_f = 13600 * exp(-(1200.31264861068) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 1170000000000 * exp(-2.79 * logT - 2109.56477771991 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 1e-07) + exp(-10000000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[9]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] - g_RT[6] + g_RT[9])) * (refC) * (sc[6]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 44: CH + H2 (+M) <=> CH3 (+M) + const amrex::Real k_f = + 1970000 * exp((0.43) * logT - (-186.421646014016) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 48200000000000 * exp(-2.8 * logT - 297.068926491158 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.422 * exp(-T * 0.00819672131147541) + + 0.578 * exp(-T * 0.000394477317554241) + exp(-9365 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[4] * sc[12]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[4] + g_RT[12] - g_RT[14])) * (refC) * (sc[14]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[12] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 47: CH + CO (+M) <=> HCCO (+M) + const amrex::Real k_f = 50000000; + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 2.69e+16 * exp(-3.74 * logT - 974.202304164647 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4243 * exp(-T * 0.00421940928270042) + + 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[9] * sc[12]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[9] + g_RT[12] - g_RT[16])) * (refC) * (sc[16]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[12] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 49: CO + H2 (+M) <=> CH2O (+M) + const amrex::Real k_f = 43 * exp((1.5) * logT - (40056.4793643883) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 5.07e+15 * exp(-3.42 * logT - 42446.2754389615 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.0679999999999999 * exp(-T * 0.0050761421319797) + + 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[4] * sc[9]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[4] + g_RT[9] - g_RT[15])) * (refC) * (sc[15]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[9] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 50: H + HCO (+M) <=> CH2O (+M) + const amrex::Real k_f = + 1090000 * exp((0.48) * logT - (-131.098005775446) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 2470000000000 * exp(-2.57 * logT - 214.083466133302 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2176 * exp(-T * 0.003690036900369) + + 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[10]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[10] - g_RT[15])) * (refC) * (sc[15]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[10] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 51: H + T-CH2 (+M) <=> CH3 (+M) + const amrex::Real k_f = 600000000; + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = Corr / k_f * 104000000000000 * + exp(-2.76 * logT - 804.618287788456 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.438 * exp(-T * 0.010989010989011) + + 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[13]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[13] - g_RT[14])) * (refC) * (sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[13] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 61: CO + T-CH2 (+M) <=> CH2CO (+M) + const amrex::Real k_f = + 810000 * exp((0.5) * logT - (2269.52729144592) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.86571788355 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4093 * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[9] * sc[13]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[9] + g_RT[13] - g_RT[18])) * (refC) * (sc[18]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 74: H2O + S-CH2 (+M) <=> CH3OH (+M) + const amrex::Real k_f = + 482000000000 * exp((-1.16) * logT - (576.102567679875) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 1.88e+26 * exp(-6.36 * logT - 2536.52902215524 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3973 * exp(-T * 0.00480769230769231) + + 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[5] * sc[20]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[5] + g_RT[20] - g_RT[22])) * (refC) * (sc[22]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[20] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 80: CH2O + H (+M) <=> CH2OH (+M) + const amrex::Real k_f = + 540000 * exp((0.45) * logT - (1811.29316339748) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 1.27e+20 * exp(-4.82 * logT - 3285.82366970513 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2813 * exp(-T * 0.00970873786407767) + + 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[15]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[15] - g_RT[23])) * (refC) * (sc[23]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[15] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 81: CH2O + H (+M) <=> CH3O (+M) + const amrex::Real k_f = + 540000 * exp((0.45) * logT - (1308.55455342528) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 2.2e+18 * exp(-4.8 * logT - 2797.5173137082 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.242 * exp(-T * 0.0106382978723404) + + 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[15]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[15] - g_RT[24])) * (refC) * (sc[24]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[15] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 88: CH3 + H (+M) <=> CH4 (+M) + const amrex::Real k_f = 69200000 * exp((0.18) * logT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[6] + (0.5) * sc[9] + + (-0.3) * sc[21] + (2) * sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 3.47e+26 * exp(-6.3 * logT - 2553.36665179307 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.217 * exp(-T * 0.0135135135135135) + + 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[25])) * (refC) * (sc[25]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] -= qdot; + wdot[25] += qdot; + } + + { + // reaction 91: CH3 + OH (+M) <=> CH3OH (+M) + const amrex::Real k_f = + 2790000000000 * exp((-1.43) * logT - (669.912218519191) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 4e+24 * exp(-5.92 * logT - 1580.37206762635 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.588 * exp(-T * 0.00512820512820513) + + 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[3] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[3] + g_RT[14] - g_RT[22])) * (refC) * (sc[22]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[14] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 97: CH3 + O2 (+M) <=> CH3O2 (+M) + const amrex::Real k_f = 101 * exp((1.63) * logT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 3.82e+19 * exp(-4.89 * logT - 1727.09998304169 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.955 * exp(-T * 0.00113623451880468) + 0.045 * exp(-T * 4e-10) + + exp(-1786000000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[14] - g_RT[26])) * (refC) * (sc[26]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[14] -= qdot; + wdot[26] += qdot; + } + + { + // reaction 112: CH3O + H (+M) <=> CH3OH (+M) + const amrex::Real k_f = + 2430000 * exp((0.52) * logT - (25.2564444567389) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 4.66e+29 * exp(-7.44 * logT - 7085.20510769727 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3 * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + + exp(-10000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[24]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[22] + g_RT[24])) * (refC) * (sc[22]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[22] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 120: CH2OH + H (+M) <=> CH3OH (+M) + const amrex::Real k_f = + 1060000 * exp((0.5) * logT - (43.2967619258381) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 4.36e+19 * exp(-4.65 * logT - 2556.97471528689 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4 * exp(-T * 0.01) + 0.6 * exp(-T * 0.000111111111111111) + + exp(-10000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[23]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[22] + g_RT[23])) * (refC) * (sc[22]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 141: C2H + H (+M) <=> C2H2 (+M) + const amrex::Real k_f = 100000000000 * exp((-1) * logT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 2.6e+21 * exp(-4.8 * logT - 956.161986695548 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3536 * exp(-T * 0.00757575757575758) + + 0.6464 * exp(-T * 0.000760456273764259) + exp(-5566 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[17]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[17] - g_RT[19])) * (refC) * (sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[17] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 152: C2H2 + H (+M) <=> C2H3 (+M) + const amrex::Real k_f = + 17100 * exp((1.27) * logT - (1362.67550583257) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 6.34e+19 * exp(-4.66 * logT - 1902.69743857425 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.7878 * exp(-T * 1) + 0.2122 * exp(-T * -9.79240109674892e-05) + 0.0); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[19]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[19] - g_RT[27])) * (refC) * (sc[27]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[19] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 166: C2H3 + H (+M) <=> C2H4 (+M) + const amrex::Real k_f = + 6080000 * exp((0.27) * logT - (140.719508425632) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.57365497185 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.218 * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[27]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[27] - g_RT[28])) * (refC) * (sc[28]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[27] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 191: C2H4 (+M) <=> H2 + H2C2 (+M) + const amrex::Real k_f = + 8000000000000 * exp((0.44) * logT - (44685.7355346256) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 7e+44 * exp(-9.31 * logT - 50271.1536915585 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.265 * exp(-T * 0.00555555555555556) + + 0.735 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[28]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[4] + g_RT[28] - g_RT[33])) * + (refCinv) * (sc[4] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[28] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 192: C2H4 + H (+M) <=> C2H5 (+M) + const amrex::Real k_f = + 1370 * exp((1.46) * logT - (681.939096831924) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 2.03e+27 * exp(-6.64 * logT - 2903.35887502691 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 1.569 * exp(-T * 0.00334448160535117) + + -0.569 * exp(-T * -0.000109325461900077) + exp(-152.4 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[28]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[28] - g_RT[29])) * (refC) * (sc[29]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[28] -= qdot; + wdot[29] += qdot; + } + + { + // reaction 200: C2H4 + CH3 (+M) <=> N-C3H7 (+M) + const amrex::Real k_f = + 2.55 * exp((1.6) * logT - (2868.48092791999) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 3e+51 * exp(-14.6 * logT - 9143.05430867243 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.8106 * exp(-T * 0.0036101083032491) + + 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[14] * sc[28]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[14] + g_RT[28] - g_RT[35])) * (refC) * (sc[35]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[28] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 201: C2H5 + H (+M) <=> C2H6 (+M) + const amrex::Real k_f = + 521000000000 * exp((-0.99) * logT - (794.99678513827) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3363.99837873789 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.1578 * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[29]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[29] - g_RT[36])) * (refC) * (sc[36]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[29] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 209: C3H8 (+M) <=> C2H5 + CH3 (+M) + const amrex::Real k_f = + 1.29e+37 * exp((-5.84) * logT - (49007.0985878903) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 5.64e+68 * exp(-15.74 * logT - 49677.0108064095 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.69 * exp(-T * 0.02) + 0.31 * exp(-T * 0.000333333333333333) + + exp(-9000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[37]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[14] - g_RT[29] + g_RT[37])) * (refCinv) * + (sc[14] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[29] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 210: C2H6 (+M) <=> 2 CH3 (+M) + const amrex::Real k_f = + 1.88e+50 * exp((-9.72) * logT - (54016.4141771433) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 3.72e+59 * exp(-13.14 * logT - 51116.6633656102 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.61 * exp(-T * 0.01) + 0.39 * exp(-T * 0.000526315789473684) + + exp(-6000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[36]); + const amrex::Real qr = Corr * k_f * + exp(-(-2.000000 * g_RT[14] + g_RT[36])) * (refCinv) * + ((sc[14] * sc[14])); + const amrex::Real qdot = qf - qr; + wdot[14] += 2.000000 * qdot; + wdot[36] -= qdot; + } + + { + // reaction 217: H + N-C3H7 (+M) <=> C3H8 (+M) + const amrex::Real k_f = 36100000; + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 4.42e+49 * exp(-13.55 * logT - 5715.30844271039 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.685 * exp(-T * 0.002710027100271) + + 0.315 * exp(-T * 0.00030441400304414) + exp(-6667 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[35]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[35] - g_RT[37])) * (refC) * (sc[37]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[35] -= qdot; + wdot[37] += qdot; + } + + { + // reaction 220: C3H6 + H (+M) <=> N-C3H7 (+M) + const amrex::Real k_f = + 306000000 * exp((-0.37) * logT - (2028.9846930246) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 6.26e+26 * exp(-6.66 * logT - 3522.75820463262 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 0.000763358778625954) + exp(-48097 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[38]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[35] + g_RT[38])) * (refC) * (sc[35]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[35] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 280: C3H2 + H (+M) <=> C3H3 (+M) + const amrex::Real k_f = + 10200000 * exp((0.27) * logT - (140.719508425632) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 2.8e+18 * exp(-3.86 * logT - 1670.57365497185 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.218 * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[48]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[39] + g_RT[48])) * (refC) * (sc[39]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[39] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 391: C4H2 + H (+M) <=> I-C4H3 (+M) + const amrex::Real k_f = + 43100 * exp((1.16) * logT - (881.590308989946) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 2.3e+33 * exp(-8.1 * logT - 1261.64972800562 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.9252 * exp(-T * 1) + 0.0748 * exp(-T * -0.00023719165085389) + 0.0); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[50]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[50] - g_RT[51])) * (refC) * (sc[51]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 430: C3H3 + CH3 (+M) <=> C4H6 (+M) + const amrex::Real k_f = 1500000; + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 2.6e+45 * exp(-11.94 * logT - 4917.90628190958 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.825 * exp(-T * 0.000745934656124124) + + 0.175 * exp(-T * 1.66666666666667e-05) + exp(-9769.8 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[14] * sc[39]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[14] + g_RT[39] - g_RT[57])) * (refC) * (sc[57]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[39] -= qdot; + wdot[57] += qdot; + } + + { + // reaction 823: A1CH2O + H (+M) <=> A1CH2OH (+M) + const amrex::Real k_f = + 2430000 * exp((0.52) * logT - (25.2564444567389) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 4.66e+29 * exp(-7.44 * logT - 7085.20510769727 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3 * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + + exp(-10000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[135]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[135] - g_RT[136])) * (refC) * (sc[136]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[135] -= qdot; + wdot[136] += qdot; + } + + { + // reaction 989: A1- (+M) <=> H + O-C6H4 (+M) + const amrex::Real k_f = + 4300000000000 * exp((0.62) * logT - (38899.4685098701) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + (2) * sc[36]; + const amrex::Real redP = + Corr / k_f * 1e+78 * exp(-18.87 * logT - 45340.0128113383 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.098 * exp(-T * 0.0014367816091954) + + 0.902 * exp(-T * 0.00279329608938547) + exp(-3856 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[90]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[0] + g_RT[90] - g_RT[130])) * (refCinv) * + (sc[0] * sc[130]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[90] -= qdot; + wdot[130] += qdot; + } + + { + // reaction 4: 2 H + M <=> H2 + M + const amrex::Real k_f = 1780000 * exp((-1) * logT); + const amrex::Real Corr = mixture + (-1) * sc[4] + (-1) * sc[5] + + (-1) * sc[6] + (-0.37) * sc[21] + sc[25] + + (2) * sc[36]; + const amrex::Real qf = Corr * k_f * ((sc[0] * sc[0])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC) * (sc[4]); + const amrex::Real qdot = qf - qr; + wdot[0] -= 2.000000 * qdot; + wdot[4] += qdot; + } + + { + // reaction 5: 2 H + H2 <=> H2 + H2 + const amrex::Real k_f = 90000 * exp((-0.6) * logT); + const amrex::Real qf = k_f * ((sc[0] * sc[0]) * sc[4]); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC) * ((sc[4] * sc[4])); + const amrex::Real qdot = qf - qr; + wdot[0] -= 2.000000 * qdot; + wdot[4] += qdot; + } + + { + // reaction 6: 2 H + H2O <=> H2 + H2O + const amrex::Real k_f = 56200000 * exp((-1.25) * logT); + const amrex::Real qf = k_f * ((sc[0] * sc[0]) * sc[5]); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC) * (sc[4] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] -= 2.000000 * qdot; + wdot[4] += qdot; + } + + { + // reaction 7: 2 H + CO2 <=> H2 + CO2 + const amrex::Real k_f = 550000000 * exp((-2) * logT); + const amrex::Real qf = k_f * ((sc[0] * sc[0]) * sc[6]); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC) * (sc[4] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[0] -= 2.000000 * qdot; + wdot[4] += qdot; + } + + { + // reaction 8: H + OH + M <=> H2O + M + const amrex::Real k_f = 44000000000 * exp((-2) * logT); + const amrex::Real Corr = mixture + sc[4] + (5.3) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.62) * sc[21] + sc[25] + + (2) * sc[36]; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[3]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[3] - g_RT[5])) * (refC) * (sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[3] -= qdot; + wdot[5] += qdot; + } + + { + // reaction 9: H + O + M <=> OH + M + const amrex::Real k_f = 9430000 * exp((-1) * logT); + const amrex::Real Corr = mixture + sc[4] + (11) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + + (2) * sc[36]; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[2]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[3])) * (refC) * (sc[3]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + } + + { + // reaction 10: 2 O + M <=> O2 + M + const amrex::Real k_f = 120000 * exp((-1) * logT); + const amrex::Real Corr = mixture + (1.4) * sc[4] + (14.4) * sc[5] + + (2.6) * sc[6] + (0.75) * sc[9] + (-0.17) * sc[21] + + sc[25] + (2) * sc[36]; + const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[2])) * (refC) * (sc[1]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= 2.000000 * qdot; + } + + { + // reaction 35: HCO + M <=> CO + H + M + const amrex::Real k_f = + 187000000000 * exp((-1) * logT - (8554.92486267982) * invT); + const amrex::Real Corr = mixture + sc[4] + (-1) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + sc[25] + (2) * sc[36]; + const amrex::Real qf = Corr * k_f * (sc[10]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] - g_RT[9] + g_RT[10])) * + (refCinv) * (sc[0] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 36: HCO + H2O <=> CO + H + H2O + const amrex::Real k_f = + 2240000000000 * exp((-1) * logT - (8554.92486267982) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[10]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[9] + g_RT[10])) * + (refCinv) * (sc[0] * sc[5] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 190: CH3CHO + CH3 => CH4 + CO + CH3 + const amrex::Real k_f = + 2.72 * exp((1.77) * logT - (2979.12820839713) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[25] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 227: C2H2 + M <=> H2C2 + M + const amrex::Real k_f = + 2450000000 * exp((-0.64) * logT - (25009.2895913289) * invT); + const amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + (2.6) * sc[6] + + (0.75) * sc[9] + (-0.3) * sc[21] + sc[25] + + (2) * sc[36]; + const amrex::Real qf = Corr * k_f * (sc[19]); + const amrex::Real qr = Corr * k_f * exp(-(g_RT[19] - g_RT[33])) * (sc[33]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 947: A1CHOCHO + H => A1CHO + CO + H + const amrex::Real k_f = + 8180 * exp((1.16) * logT - (1209.93415126087) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[150]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[137] += qdot; + wdot[150] -= qdot; + } + + { + // reaction 948: A1CHOCHO + O => A1CHO + CO + O + const amrex::Real k_f = 11700000 * exp(-(910.454816940505) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[150]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[137] += qdot; + wdot[150] -= qdot; + } + + { + // reaction 949: A1CHOCHO + OH => A1CHO + CO + OH + const amrex::Real k_f = + 578 * exp((1.35) * logT - (-791.38872164445) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[150]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[137] += qdot; + wdot[150] -= qdot; + } + + { + // reaction 950: A1CHOCHO + O2 => A1CHO + CO + O2 + const amrex::Real k_f = + 0.24 * exp((2.5) * logT - (18898.2867877963) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[150]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[137] += qdot; + wdot[150] -= qdot; + } + + { + // reaction 951: A1CHOCHO + HO2 => A1CHO + CO + HO2 + const amrex::Real k_f = + 0.0818 * exp((2.5) * logT - (5134.39512370543) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[150]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[137] += qdot; + wdot[150] -= qdot; + } + + { + // reaction 952: A1CHOCHO + CH3 => A1CHO + CO + CH3 + const amrex::Real k_f = + 6.98e-14 * exp((6.21) * logT - (820.253229595009) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[150]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[137] += qdot; + wdot[150] -= qdot; + } + + { + // reaction 0: H + O2 <=> O + OH + const amrex::Real k_f = + 26400000000 * exp((-0.67) * logT - (8575.37055581147) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[1]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[1] - g_RT[2] - g_RT[3])) * (sc[2] * sc[3]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[3] += qdot; + } + + { + // reaction 1: H2 + O <=> H + OH + const amrex::Real k_f = + 0.0459 * exp((2.7) * logT - (3149.91491260459) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[4]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[3] + g_RT[4])) * (sc[0] * sc[3]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + } + + { + // reaction 2: H2 + OH <=> H + H2O + const amrex::Real k_f = + 173 * exp((1.51) * logT - (1725.89729521042) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[4]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[4] - g_RT[5])) * (sc[0] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + } + + { + // reaction 3: 2 OH <=> H2O + O + const amrex::Real k_f = + 0.0397 * exp((2.4) * logT - (-1061.9985158476) * invT); + const amrex::Real qf = k_f * ((sc[3] * sc[3])); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[3] - g_RT[5])) * (sc[2] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= 2.000000 * qdot; + wdot[5] += qdot; + } + + { + // reaction 12: H2 + O2 <=> H + HO2 + const amrex::Real k_f = + 0.592 * exp((2.43) * logT - (26922.8112203846) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[4]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[4] - g_RT[7])) * (sc[0] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[4] -= qdot; + wdot[7] += qdot; + } + + { + // reaction 14: H + HO2 <=> H2O + O + const amrex::Real k_f = 3970000 * exp(-(337.965344921108) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[7]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[5] + g_RT[7])) * (sc[2] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[5] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 15: H + HO2 <=> 2 OH + const amrex::Real k_f = 74900000 * exp(-(319.925027452009) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[7]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - 2.000000 * g_RT[3] + g_RT[7])) * ((sc[3] * sc[3])); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[3] += 2.000000 * qdot; + wdot[7] -= qdot; + } + + { + // reaction 16: HO2 + O <=> O2 + OH + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[2] * sc[7]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[3] + g_RT[7])) * (sc[1] * sc[3]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 17: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = 23800000 * exp(-(-251.366788902774) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[7]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[5] + g_RT[7])) * (sc[1] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 18: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = 10000000000 * exp(-(8720.90081556219) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[7]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[5] + g_RT[7])) * (sc[1] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 19: 2 HO2 <=> H2O2 + O2 + const amrex::Real k_f = 130000 * exp(-(-820.253229595009) * invT); + const amrex::Real qf = k_f * ((sc[7] * sc[7])); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[7] - g_RT[8])) * (sc[1] * sc[8]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= 2.000000 * qdot; + wdot[8] += qdot; + } + + { + // reaction 20: 2 HO2 <=> H2O2 + O2 + const amrex::Real k_f = 366000000 * exp(-(6038.84153365622) * invT); + const amrex::Real qf = k_f * ((sc[7] * sc[7])); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[7] - g_RT[8])) * (sc[1] * sc[8]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= 2.000000 * qdot; + wdot[8] += qdot; + } + + { + // reaction 21: H + H2O2 <=> H2 + HO2 + const amrex::Real k_f = 6.05 * exp((2) * logT - (2617.10910685055) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[8]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[7] + g_RT[8])) * (sc[4] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[7] += qdot; + wdot[8] -= qdot; + } + + { + // reaction 22: H + H2O2 <=> H2O + OH + const amrex::Real k_f = 24100000 * exp(-(1997.7148094115) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[8]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[5] + g_RT[8])) * (sc[3] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[3] += qdot; + wdot[5] += qdot; + wdot[8] -= qdot; + } + + { + // reaction 23: H2O2 + O <=> HO2 + OH + const amrex::Real k_f = 9.63 * exp((2) * logT - (1997.7148094115) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[8]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[7] + g_RT[8])) * (sc[3] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[7] += qdot; + wdot[8] -= qdot; + } + + { + // reaction 24: H2O2 + OH <=> H2O + HO2 + const amrex::Real k_f = 2000000 * exp(-(215.286153964575) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[8]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[7] + g_RT[8])) * (sc[5] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[7] += qdot; + wdot[8] -= qdot; + } + + { + // reaction 25: H2O2 + OH <=> H2O + HO2 + const amrex::Real k_f = + 2.67e+35 * exp((-7) * logT - (18921.1378565905) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[8]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[7] + g_RT[8])) * (sc[5] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[7] += qdot; + wdot[8] -= qdot; + } + + { + // reaction 27: CO + OH <=> CO2 + H + const amrex::Real k_f = + 800000 * exp((0.14) * logT - (3699.55834799645) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[6] + g_RT[9])) * (sc[0] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 28: CO + OH <=> CO2 + H + const amrex::Real k_f = + 87800 * exp((0.03) * logT - (-8.41881481891296) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[6] + g_RT[9])) * (sc[0] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 29: CO + O2 <=> CO2 + O + const amrex::Real k_f = 1120000 * exp(-(24003.8174035511) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[9]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[6] + g_RT[9])) * (sc[2] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[6] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 30: CO + HO2 <=> CO2 + OH + const amrex::Real k_f = 30100000 * exp(-(11573.741769509) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] - g_RT[6] + g_RT[7] + g_RT[9])) * (sc[3] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[9] -= qdot; + } + + { + // reaction 31: H + HCO <=> CO + H2 + const amrex::Real k_f = 120000000; + const amrex::Real qf = k_f * (sc[0] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[9] + g_RT[10])) * (sc[4] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 32: HCO + O <=> CO + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] + g_RT[10])) * (sc[3] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 33: HCO + O <=> CO2 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[6] + g_RT[10])) * (sc[0] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 34: HCO + OH <=> CO + H2O + const amrex::Real k_f = 30200000; + const amrex::Real qf = k_f * (sc[3] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[9] + g_RT[10])) * (sc[5] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 37: HCO + O2 <=> CO + HO2 + const amrex::Real k_f = + 12000 * exp((0.81) * logT - (-365.627165040393) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[9] + g_RT[10])) * (sc[7] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 38: C + OH <=> CO + H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[3] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[9] + g_RT[11])) * (sc[0] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[11] -= qdot; + } + + { + // reaction 39: C + O2 <=> CO + O + const amrex::Real k_f = 58000000 * exp(-(289.852799503519) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[9] + g_RT[11])) * (sc[2] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[9] += qdot; + wdot[11] -= qdot; + } + + { + // reaction 40: CH + H <=> C + H2 + const amrex::Real k_f = 165000000; + const amrex::Real qf = k_f * (sc[0] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[11] + g_RT[12])) * (sc[4] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 41: CH + O <=> CO + H + const amrex::Real k_f = 57000000; + const amrex::Real qf = k_f * (sc[2] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[9] + g_RT[12])) * (sc[0] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 42: CH + OH <=> H + HCO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[10] + g_RT[12])) * (sc[0] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 43: CH + H2 <=> H + T-CH2 + const amrex::Real k_f = 108000000 * exp(-(1564.73209365314) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[12] - g_RT[13])) * (sc[0] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[12] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 45: CH + H2O <=> CH2O + H + const amrex::Real k_f = 5710000 * exp(-(-380.059419015673) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[12] - g_RT[15])) * (sc[0] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[5] -= qdot; + wdot[12] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 46: CH + O2 <=> HCO + O + const amrex::Real k_f = 67100000; + const amrex::Real qf = k_f * (sc[1] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[10] + g_RT[12])) * (sc[2] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[10] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 48: CH + CO2 <=> CO + HCO + const amrex::Real k_f = 190000000 * exp(-(7946.34972355557) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] - g_RT[9] - g_RT[10] + g_RT[12])) * (sc[9] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[9] += qdot; + wdot[10] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 52: O + T-CH2 <=> H + HCO + const amrex::Real k_f = 80000000; + const amrex::Real qf = k_f * (sc[2] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[10] + g_RT[13])) * (sc[0] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 53: OH + T-CH2 <=> CH2O + H + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[3] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[13] - g_RT[15])) * (sc[0] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[13] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 54: OH + T-CH2 <=> CH + H2O + const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.40845341457) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[12] + g_RT[13])) * (sc[5] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 55: H2 + T-CH2 <=> CH3 + H + const amrex::Real k_f = 0.5 * exp((2) * logT - (3638.21623643486) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[13] - g_RT[14])) * (sc[0] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[13] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 56: O2 + T-CH2 => CO2 + 2 H + const amrex::Real k_f = 5800000 * exp(-(755.308086706252) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[13]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[1] -= qdot; + wdot[6] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 57: O2 + T-CH2 <=> CH2O + O + const amrex::Real k_f = 2400000 * exp(-(755.308086706252) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[13] - g_RT[15])) * (sc[2] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[13] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 58: O2 + T-CH2 => CO + H + OH + const amrex::Real k_f = 5000000 * exp(-(755.308086706252) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[13]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 59: HO2 + T-CH2 <=> CH2O + OH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[7] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[13] - g_RT[15])) * (sc[3] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[13] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 60: C + T-CH2 <=> C2H + H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[11] * sc[13]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[11] + g_RT[13] - g_RT[17])) * + (sc[0] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[11] -= qdot; + wdot[13] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 62: CH + T-CH2 <=> C2H2 + H + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[12] * sc[13]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[12] + g_RT[13] - g_RT[19])) * + (sc[0] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[12] -= qdot; + wdot[13] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 63: 2 T-CH2 <=> C2H2 + H2 + const amrex::Real k_f = 1600000000 * exp(-(6009.97702570566) * invT); + const amrex::Real qf = k_f * ((sc[13] * sc[13])); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + 2.000000 * g_RT[13] - g_RT[19])) * + (sc[4] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[13] -= 2.000000 * qdot; + wdot[19] += qdot; + } + + { + // reaction 64: 2 T-CH2 => C2H2 + 2 H + const amrex::Real k_f = 200000000 * exp(-(5530.08948452765) * invT); + const amrex::Real qf = k_f * ((sc[13] * sc[13])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[13] -= 2.000000 * qdot; + wdot[19] += qdot; + } + + { + // reaction 65: N2 + S-CH2 <=> N2 + T-CH2 + const amrex::Real k_f = 15000000 * exp(-(301.879677816251) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[157]); + const amrex::Real qr = + k_f * exp(-(-g_RT[13] + g_RT[20] + g_RT[157] - g_RT[157])) * + (sc[13] * sc[157]); + const amrex::Real qdot = qf - qr; + wdot[13] += qdot; + wdot[20] -= qdot; + wdot[157] -= qdot; + wdot[157] += qdot; + } + + { + // reaction 66: AR + S-CH2 <=> AR + T-CH2 + const amrex::Real k_f = 9000000 * exp(-(301.879677816251) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[21]); + const amrex::Real qr = k_f * + exp(-(-g_RT[13] + g_RT[20] + g_RT[21] - g_RT[21])) * + (sc[13] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[13] += qdot; + wdot[20] -= qdot; + wdot[21] -= qdot; + wdot[21] += qdot; + } + + { + // reaction 67: H + S-CH2 <=> CH + H2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[0] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[12] + g_RT[20])) * (sc[4] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[12] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 68: O + S-CH2 <=> CO + H2 + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[2] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[9] + g_RT[20])) * (sc[4] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[9] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 69: O + S-CH2 <=> H + HCO + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[2] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[10] + g_RT[20])) * (sc[0] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 70: OH + S-CH2 <=> CH2O + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[15] + g_RT[20])) * (sc[0] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[15] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 71: H2 + S-CH2 <=> CH3 + H + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[4] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[14] + g_RT[20])) * (sc[0] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[14] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 72: O2 + S-CH2 <=> CO + H + OH + const amrex::Real k_f = 28000000; + const amrex::Real qf = k_f * (sc[1] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] - g_RT[9] + g_RT[20])) * + (refCinv) * (sc[0] * sc[3] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 73: O2 + S-CH2 <=> CO + H2O + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[1] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[9] + g_RT[20])) * (sc[5] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 75: H2O + S-CH2 <=> H2O + T-CH2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[5] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[13] + g_RT[20])) * (sc[5] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[5] += qdot; + wdot[13] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 76: H2O + S-CH2 => CH2O + H2 + const amrex::Real k_f = + 68200 * exp((0.25) * logT - (-470.261006361169) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[20]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[15] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 77: CO + S-CH2 <=> CO + T-CH2 + const amrex::Real k_f = 9000000; + const amrex::Real qf = k_f * (sc[9] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[9] - g_RT[9] - g_RT[13] + g_RT[20])) * (sc[9] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[9] += qdot; + wdot[13] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 78: CO2 + S-CH2 <=> CO2 + T-CH2 + const amrex::Real k_f = 7000000; + const amrex::Real qf = k_f * (sc[6] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] - g_RT[6] - g_RT[13] + g_RT[20])) * (sc[6] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[6] += qdot; + wdot[13] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 79: CO2 + S-CH2 <=> CH2O + CO + const amrex::Real k_f = 14000000; + const amrex::Real qf = k_f * (sc[6] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] - g_RT[9] - g_RT[15] + g_RT[20])) * (sc[9] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[9] += qdot; + wdot[15] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 82: CH2O + H <=> H2 + HCO + const amrex::Real k_f = + 57.4 * exp((1.9) * logT - (1379.51816763706) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[10] + g_RT[15])) * (sc[4] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[10] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 83: CH2O + O <=> HCO + OH + const amrex::Real k_f = 39000000 * exp(-(1781.22093544899) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[10] + g_RT[15])) * (sc[3] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[10] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 84: CH2O + OH <=> H2O + HCO + const amrex::Real k_f = + 3430 * exp((1.18) * logT - (-224.907656614761) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[10] + g_RT[15])) * (sc[5] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[10] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 85: CH2O + O2 <=> HCO + HO2 + const amrex::Real k_f = 100000000 * exp(-(20128.6666321888) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[10] + g_RT[15])) * (sc[7] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[10] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 86: CH2O + HO2 <=> H2O2 + HCO + const amrex::Real k_f = 5.6 * exp((2) * logT - (6038.84153365622) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[10] + g_RT[15])) * (sc[8] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[10] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 87: CH + CH2O <=> CH2CO + H + const amrex::Real k_f = 94600000 * exp(-(-259.785603721687) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[15]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[12] + g_RT[15] - g_RT[18])) * + (sc[0] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[12] -= qdot; + wdot[15] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 89: CH3 + O <=> CH2O + H + const amrex::Real k_f = 50600000; + const amrex::Real qf = k_f * (sc[2] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[14] - g_RT[15])) * (sc[0] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 90: CH3 + O => CO + H + H2 + const amrex::Real k_f = 33700000; + const amrex::Real qf = k_f * (sc[2] * sc[14]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[9] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 92: CH3 + OH <=> H2O + T-CH2 + const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.76141949435) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[13] + g_RT[14])) * (sc[5] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 93: CH3 + OH => CH2O + H2 + const amrex::Real k_f = 8000 * exp(-(-882.79299682122) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[14]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 94: CH3 + OH <=> H2O + S-CH2 + const amrex::Real k_f = + 644000000000 * exp((-1.34) * logT - (713.208980445029) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[14] - g_RT[20])) * (sc[5] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[14] -= qdot; + wdot[20] += qdot; + } + + { + // reaction 95: CH3 + O2 <=> CH3O + O + const amrex::Real k_f = 13800000 * exp(-(15358.6909535258) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[14] - g_RT[24])) * (sc[2] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[14] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 96: CH3 + O2 <=> CH2O + OH + const amrex::Real k_f = 587000 * exp(-(6964.93129240328) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[14] - g_RT[15])) * (sc[3] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 98: CH3 + CH3O2 <=> 2 CH3O + const amrex::Real k_f = 10000000 * exp(-(-603.764387799161) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[26]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - 2.000000 * g_RT[24] + g_RT[26])) * + ((sc[24] * sc[24])); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[24] += 2.000000 * qdot; + wdot[26] -= qdot; + } + + { + // reaction 99: 2 CH3O2 => 2 CH3O + O2 + const amrex::Real k_f = + 14000000000 * exp((-1.61) * logT - (935.711261397244) * invT); + const amrex::Real qf = k_f * ((sc[26] * sc[26])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[24] += 2.000000 * qdot; + wdot[26] -= 2.000000 * qdot; + } + + { + // reaction 100: CH3O2 + HO2 => CH3O + O2 + OH + const amrex::Real k_f = 247000 * exp(-(-790.186033813177) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[26]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[24] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 101: CH2O + CH3O2 => CH3O + HCO + OH + const amrex::Real k_f = 1990000 * exp(-(5872.86558077385) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[26]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[10] += qdot; + wdot[15] -= qdot; + wdot[24] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 102: CH3 + HO2 <=> CH3O + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[7] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[14] - g_RT[24])) * (sc[3] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[14] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 103: CH3 + HO2 <=> CH4 + O2 + const amrex::Real k_f = 3610000; + const amrex::Real qf = k_f * (sc[7] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[14] - g_RT[25])) * (sc[1] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= qdot; + wdot[14] -= qdot; + wdot[25] += qdot; + } + + { + // reaction 104: CH3 + H2O2 <=> CH4 + HO2 + const amrex::Real k_f = + 0.0245 * exp((2.47) * logT - (2606.28491636909) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[7] + g_RT[8] + g_RT[14] - g_RT[25])) * (sc[7] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[7] += qdot; + wdot[8] -= qdot; + wdot[14] -= qdot; + wdot[25] += qdot; + } + + { + // reaction 105: C + CH3 <=> C2H2 + H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[11] * sc[14]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[11] + g_RT[14] - g_RT[19])) * + (sc[0] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[11] -= qdot; + wdot[14] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 106: CH + CH3 <=> C2H3 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[12] * sc[14]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[12] + g_RT[14] - g_RT[27])) * + (sc[0] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[12] -= qdot; + wdot[14] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 107: CH3 + HCO <=> CH4 + CO + const amrex::Real k_f = 26500000; + const amrex::Real qf = k_f * (sc[10] * sc[14]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[14] - g_RT[25])) * + (sc[9] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[14] -= qdot; + wdot[25] += qdot; + } + + { + // reaction 108: CH2O + CH3 <=> CH4 + HCO + const amrex::Real k_f = + 0.00332 * exp((2.81) * logT - (2949.0610126153) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[15]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[14] + g_RT[15] - g_RT[25])) * + (sc[10] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[14] -= qdot; + wdot[15] -= qdot; + wdot[25] += qdot; + } + + { + // reaction 109: CH3 + T-CH2 <=> C2H4 + H + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[13] * sc[14]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[13] + g_RT[14] - g_RT[28])) * + (sc[0] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[13] -= qdot; + wdot[14] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 110: CH3 + S-CH2 <=> C2H4 + H + const amrex::Real k_f = 12000000 * exp(-(-287.447423840972) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[20]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[14] + g_RT[20] - g_RT[28])) * + (sc[0] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[14] -= qdot; + wdot[20] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 111: 2 CH3 <=> C2H5 + H + const amrex::Real k_f = + 6840000 * exp((0.1) * logT - (5334.04633586345) * invT); + const amrex::Real qf = k_f * ((sc[14] * sc[14])); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + 2.000000 * g_RT[14] - g_RT[29])) * + (sc[0] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[14] -= 2.000000 * qdot; + wdot[29] += qdot; + } + + { + // reaction 113: CH3O + H <=> CH2OH + H + const amrex::Real k_f = + 41.5 * exp((1.63) * logT - (968.188865008281) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[23] + g_RT[24])) * (sc[0] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 114: CH3O + H <=> CH2O + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[0] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[15] + g_RT[24])) * (sc[4] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[15] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 115: CH3O + H <=> CH3 + OH + const amrex::Real k_f = + 1500000 * exp((0.5) * logT - (-55.3236402385709) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[14] + g_RT[24])) * (sc[3] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[3] += qdot; + wdot[14] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 116: CH3O + H <=> H2O + S-CH2 + const amrex::Real k_f = + 262000000 * exp((-0.23) * logT - (538.819244910404) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[20] + g_RT[24])) * (sc[5] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[5] += qdot; + wdot[20] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 117: CH3O + O <=> CH2O + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[2] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[15] + g_RT[24])) * (sc[3] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[15] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 118: CH3O + OH <=> CH2O + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[3] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[15] + g_RT[24])) * (sc[5] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[15] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 119: CH3O + O2 <=> CH2O + HO2 + const amrex::Real k_f = + 4.28e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[15] + g_RT[24])) * (sc[7] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[15] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 121: CH2OH + H <=> CH2O + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[0] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[15] + g_RT[23])) * (sc[4] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[15] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 122: CH2OH + H <=> CH3 + OH + const amrex::Real k_f = + 165000 * exp((0.65) * logT - (-143.124884088178) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[14] + g_RT[23])) * (sc[3] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[3] += qdot; + wdot[14] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 123: CH2OH + H <=> H2O + S-CH2 + const amrex::Real k_f = + 32800000 * exp((-0.09) * logT - (306.690429141344) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[20] + g_RT[23])) * (sc[5] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[5] += qdot; + wdot[20] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 124: CH2OH + O <=> CH2O + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[2] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[15] + g_RT[23])) * (sc[3] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[15] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 125: CH2OH + OH <=> CH2O + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[3] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[15] + g_RT[23])) * (sc[5] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[15] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 126: CH2OH + O2 <=> CH2O + HO2 + const amrex::Real k_f = 18000000 * exp(-(453.423376723343) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[15] + g_RT[23])) * (sc[7] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[15] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 127: CH4 + H <=> CH3 + H2 + const amrex::Real k_f = + 660 * exp((1.62) * logT - (5455.52283898871) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[25]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] + g_RT[25])) * (sc[4] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[14] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 128: CH4 + O <=> CH3 + OH + const amrex::Real k_f = + 1020 * exp((1.5) * logT - (4327.37649242108) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[25]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[14] + g_RT[25])) * (sc[3] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[14] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 129: CH4 + OH <=> CH3 + H2O + const amrex::Real k_f = 100 * exp((1.6) * logT - (1569.54284497824) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[25]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[14] + g_RT[25])) * (sc[5] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[14] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 130: CH + CH4 <=> C2H4 + H + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[12] * sc[25]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[12] + g_RT[25] - g_RT[28])) * + (sc[0] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[12] -= qdot; + wdot[25] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 131: CH4 + T-CH2 <=> 2 CH3 + const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.40053953871) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[25]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - 2.000000 * g_RT[14] + g_RT[25])) * + ((sc[14] * sc[14])); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += 2.000000 * qdot; + wdot[25] -= qdot; + } + + { + // reaction 132: CH4 + S-CH2 <=> 2 CH3 + const amrex::Real k_f = 16000000 * exp(-(-287.447423840972) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[25]); + const amrex::Real qr = k_f * + exp(-(-2.000000 * g_RT[14] + g_RT[20] + g_RT[25])) * + ((sc[14] * sc[14])); + const amrex::Real qdot = qf - qr; + wdot[14] += 2.000000 * qdot; + wdot[20] -= qdot; + wdot[25] -= qdot; + } + + { + // reaction 133: CH3OH + H <=> CH2OH + H2 + const amrex::Real k_f = 17 * exp((2.1) * logT - (2451.13818613484) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[22] - g_RT[23])) * (sc[4] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[22] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 134: CH3OH + H <=> CH3O + H2 + const amrex::Real k_f = 4.2 * exp((2.1) * logT - (2451.13818613484) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[22] - g_RT[24])) * (sc[4] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[22] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 135: CH3OH + O <=> CH2OH + OH + const amrex::Real k_f = + 0.388 * exp((2.5) * logT - (1559.92134232805) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[22] - g_RT[23])) * (sc[3] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[22] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 136: CH3OH + O <=> CH3O + OH + const amrex::Real k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[22] - g_RT[24])) * (sc[3] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[22] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 137: CH3OH + OH <=> CH2OH + H2O + const amrex::Real k_f = 1.44 * exp((2) * logT - (-423.356180941511) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[22] - g_RT[23])) * (sc[5] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[22] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 138: CH3OH + OH <=> CH3O + H2O + const amrex::Real k_f = 6.3 * exp((2) * logT - (755.308086706252) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[22] - g_RT[24])) * (sc[5] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[22] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 139: CH3 + CH3OH <=> CH2OH + CH4 + const amrex::Real k_f = 30 * exp((1.5) * logT - (5002.09946226537) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[22]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] + g_RT[22] - g_RT[23] - g_RT[25])) * + (sc[23] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[22] -= qdot; + wdot[23] += qdot; + wdot[25] += qdot; + } + + { + // reaction 140: CH3 + CH3OH <=> CH3O + CH4 + const amrex::Real k_f = 10 * exp((1.5) * logT - (5002.09946226537) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[22]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] + g_RT[22] - g_RT[24] - g_RT[25])) * + (sc[24] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[22] -= qdot; + wdot[24] += qdot; + wdot[25] += qdot; + } + + { + // reaction 142: C2H + O <=> CH + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[2] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[12] + g_RT[17])) * (sc[9] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[12] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 143: C2H + OH <=> H + HCCO + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[3] * sc[17]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[16] + g_RT[17])) * (sc[0] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 144: C2H + O2 <=> CO + HCO + const amrex::Real k_f = 10000000 * exp(-(-380.059419015673) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[10] + g_RT[17])) * (sc[9] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[10] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 145: C2H + H2 <=> C2H2 + H + const amrex::Real k_f = + 3.31 * exp((2.26) * logT - (453.423376723343) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[17]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[17] - g_RT[19])) * (sc[0] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[17] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 146: H + HCCO <=> CO + S-CH2 + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[0] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[9] + g_RT[16] - g_RT[20])) * (sc[9] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[9] += qdot; + wdot[16] -= qdot; + wdot[20] += qdot; + } + + { + // reaction 147: HCCO + O <=> 2 CO + H + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[2] * sc[16]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] - 2.000000 * g_RT[9] + g_RT[16])) * + (refCinv) * (sc[0] * (sc[9] * sc[9])); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[9] += 2.000000 * qdot; + wdot[16] -= qdot; + } + + { + // reaction 148: HCCO + O2 <=> 2 CO + OH + const amrex::Real k_f = 42000 * exp(-(429.369620097877) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[3] - 2.000000 * g_RT[9] + g_RT[16])) * + (refCinv) * (sc[3] * (sc[9] * sc[9])); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[9] += 2.000000 * qdot; + wdot[16] -= qdot; + } + + { + // reaction 149: CH + HCCO <=> C2H2 + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[12] * sc[16]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[12] + g_RT[16] - g_RT[19])) * + (sc[9] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[12] -= qdot; + wdot[16] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 150: HCCO + T-CH2 <=> C2H3 + CO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[13] * sc[16]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[13] + g_RT[16] - g_RT[27])) * + (sc[9] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[13] -= qdot; + wdot[16] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 151: 2 HCCO <=> C2H2 + 2 CO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * ((sc[16] * sc[16])); + const amrex::Real qr = + k_f * exp(-(-2.000000 * g_RT[9] + 2.000000 * g_RT[16] - g_RT[19])) * + (refCinv) * ((sc[9] * sc[9]) * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[9] += 2.000000 * qdot; + wdot[16] -= 2.000000 * qdot; + wdot[19] += qdot; + } + + { + // reaction 153: C2H2 + O <=> H + HCCO + const amrex::Real k_f = 8.1 * exp((2) * logT - (956.161986695548) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[19]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[16] + g_RT[19])) * (sc[0] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[16] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 154: C2H2 + O <=> CO + T-CH2 + const amrex::Real k_f = 12.5 * exp((2) * logT - (956.161986695548) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[13] + g_RT[19])) * (sc[9] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[13] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 155: C2H + OH <=> C2H2 + O + const amrex::Real k_f = 18100000; + const amrex::Real qf = k_f * (sc[3] * sc[17]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[17] - g_RT[19])) * (sc[2] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[17] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 156: C2H2 + OH <=> C2H + H2O + const amrex::Real k_f = + 2.63 * exp((2.14) * logT - (8584.99205846165) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[17] + g_RT[19])) * (sc[5] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 157: C2H2 + OH <=> H + HCCOH + const amrex::Real k_f = 2.41 * exp((2) * logT - (6397.25257170898) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[3] + g_RT[19] - g_RT[30])) * (sc[0] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[19] -= qdot; + wdot[30] += qdot; + } + + { + // reaction 158: C2H2 + OH <=> CH2CO + H + const amrex::Real k_f = + 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[18] + g_RT[19])) * (sc[0] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[18] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 159: C2H2 + OH <=> CH3 + CO + const amrex::Real k_f = + 1280 * exp((0.73) * logT - (1297.73036294382) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[14] + g_RT[19])) * (sc[9] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 160: CH2CO + H <=> H2 + HCCO + const amrex::Real k_f = 50000000 * exp(-(4025.49178243817) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[16] + g_RT[18])) * (sc[4] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 161: CH2CO + H <=> CH3 + CO + const amrex::Real k_f = + 1500 * exp((1.38) * logT - (309.095804803891) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[14] + g_RT[18])) * (sc[9] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 162: CH2CO + O <=> HCCO + OH + const amrex::Real k_f = 10000000 * exp(-(4025.49178243817) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[16] + g_RT[18])) * (sc[3] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 163: CH2CO + O <=> CO2 + T-CH2 + const amrex::Real k_f = 1750000 * exp(-(679.533721169377) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[13] + g_RT[18])) * (sc[6] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[13] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 164: CH2CO + OH <=> H2O + HCCO + const amrex::Real k_f = 7500000 * exp(-(1006.67487560903) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[16] + g_RT[18])) * (sc[5] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 165: H + HCCOH <=> CH2CO + H + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[0] * sc[30]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[18] + g_RT[30])) * (sc[0] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[18] += qdot; + wdot[30] -= qdot; + } + + { + // reaction 167: C2H3 + H <=> C2H2 + H2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[0] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[19] + g_RT[27])) * (sc[4] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[19] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 168: C2H3 + O <=> CH2CHO + const amrex::Real k_f = + 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[27] - g_RT[31])) * (refC) * (sc[31]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[27] -= qdot; + wdot[31] += qdot; + } + + { + // reaction 169: C2H3 + OH <=> C2H2 + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[3] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[19] + g_RT[27])) * (sc[5] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[19] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 170: C2H3 + O2 <=> C2H2 + HO2 + const amrex::Real k_f = + 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[19] + g_RT[27])) * (sc[7] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[19] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 171: C2H3 + O2 <=> CH2CHO + O + const amrex::Real k_f = + 303000 * exp((0.29) * logT - (6.0134391563664) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[27] - g_RT[31])) * (sc[2] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[27] -= qdot; + wdot[31] += qdot; + } + + { + // reaction 172: C2H3 + O2 <=> CH2O + HCO + const amrex::Real k_f = + 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[10] - g_RT[15] + g_RT[27])) * + (sc[10] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[10] += qdot; + wdot[15] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 173: CH2CHO <=> CH2CO + H + const amrex::Real k_f = + 1.32e+34 * exp((-6.57) * logT - (24887.8181203703) * invT); + const amrex::Real qf = k_f * (sc[31]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[18] + g_RT[31])) * + (refCinv) * (sc[0] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[18] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 174: CH2CHO <=> CH3 + CO + const amrex::Real k_f = + 6.51e+34 * exp((-6.87) * logT - (23748.8425511545) * invT); + const amrex::Real qf = k_f * (sc[31]); + const amrex::Real qr = k_f * exp(-(-g_RT[9] - g_RT[14] + g_RT[31])) * + (refCinv) * (sc[9] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 175: CH2CHO + O <=> CH2O + HCO + const amrex::Real k_f = + 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[31]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] - g_RT[15] + g_RT[31])) * + (sc[10] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[15] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 176: CH2CHO + O2 => CH2O + CO + OH + const amrex::Real k_f = 18100; + const amrex::Real qf = k_f * (sc[1] * sc[31]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[15] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 177: CH2CHO + O2 => 2 HCO + OH + const amrex::Real k_f = 23500; + const amrex::Real qf = k_f * (sc[1] * sc[31]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[10] += 2.000000 * qdot; + wdot[31] -= qdot; + } + + { + // reaction 178: CH2CHO + H <=> CH3 + HCO + const amrex::Real k_f = 22000000; + const amrex::Real qf = k_f * (sc[0] * sc[31]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[10] - g_RT[14] + g_RT[31])) * + (sc[10] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[10] += qdot; + wdot[14] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 179: CH2CHO + H <=> CH2CO + H2 + const amrex::Real k_f = 11000000; + const amrex::Real qf = k_f * (sc[0] * sc[31]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[18] + g_RT[31])) * (sc[4] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[18] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 180: CH2CHO + OH <=> CH2CO + H2O + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[3] * sc[31]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[18] + g_RT[31])) * (sc[5] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[18] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 181: CH2CHO + OH <=> CH2OH + HCO + const amrex::Real k_f = 30100000; + const amrex::Real qf = k_f * (sc[3] * sc[31]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[10] - g_RT[23] + g_RT[31])) * + (sc[10] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[23] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 182: CH3 + HCO <=> CH3CHO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[10] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[10] + g_RT[14] - g_RT[32])) * (refC) * (sc[32]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[14] -= qdot; + wdot[32] += qdot; + } + + { + // reaction 183: CH3CHO + O <=> CH2CHO + OH + const amrex::Real k_f = 2920000 * exp(-(910.454816940505) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[32]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[31] + g_RT[32])) * (sc[3] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[31] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 184: CH3CHO + H <=> CH2CHO + H2 + const amrex::Real k_f = + 2050 * exp((1.16) * logT - (1209.93415126087) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[32]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[31] + g_RT[32])) * (sc[4] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[31] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 185: CH3CHO + H => CH3 + CO + H2 + const amrex::Real k_f = + 2050 * exp((1.16) * logT - (1209.93415126087) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 186: CH3CHO + O => CH3 + CO + OH + const amrex::Real k_f = 2920000 * exp(-(910.454816940505) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 187: CH3CHO + O2 => CH3 + CO + HO2 + const amrex::Real k_f = 30100000 * exp(-(19700.4996999222) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 188: CH3CHO + OH => CH3 + CO + H2O + const amrex::Real k_f = + 23400 * exp((0.73) * logT - (-560.467625873323) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 189: CH3CHO + HO2 => CH3 + CO + H2O2 + const amrex::Real k_f = 3010000 * exp(-(6000.35552305548) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 193: C2H4 + H <=> C2H3 + H2 + const amrex::Real k_f = + 0.127 * exp((2.75) * logT - (5862.04139029239) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[28]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[27] + g_RT[28])) * (sc[4] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 194: C2H4 + O <=> CH2CHO + H + const amrex::Real k_f = + 7660 * exp((0.88) * logT - (573.697192017329) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[28]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[28] - g_RT[31])) * (sc[0] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[28] -= qdot; + wdot[31] += qdot; + } + + { + // reaction 195: C2H4 + O <=> CH2O + T-CH2 + const amrex::Real k_f = + 0.0715 * exp((2.47) * logT - (467.855630698622) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[13] - g_RT[15] + g_RT[28])) * + (sc[13] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[13] += qdot; + wdot[15] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 196: C2H4 + O <=> CH3 + HCO + const amrex::Real k_f = + 389 * exp((1.36) * logT - (446.207249735703) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] - g_RT[14] + g_RT[28])) * + (sc[10] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[14] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 197: C2H4 + OH <=> C2H3 + H2O + const amrex::Real k_f = + 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[28]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[27] + g_RT[28])) * (sc[5] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 198: C2H4 + OH <=> C2H5O + const amrex::Real k_f = + 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[28]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] + g_RT[28] - g_RT[34])) * (refC) * (sc[34]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[28] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 199: C2H4 + CH3 <=> C2H3 + CH4 + const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[27] + g_RT[28])) * + (sc[25] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 202: C2H5 + H <=> C2H4 + H2 + const amrex::Real k_f = 2000000; + const amrex::Real qf = k_f * (sc[0] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[28] + g_RT[29])) * (sc[4] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[28] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 203: C2H5 + CH3 <=> C2H4 + CH4 + const amrex::Real k_f = + 0.0118 * exp((2.45) * logT - (1469.71975498255) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[29]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[28] + g_RT[29])) * + (sc[25] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[28] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 204: C2H5 + O <=> C2H5O + const amrex::Real k_f = + 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[29] - g_RT[34])) * (refC) * (sc[34]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[29] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 205: C2H5O <=> CH2O + CH3 + const amrex::Real k_f = + 1.32e+20 * exp((-2.02) * logT - (10441.9873594475) * invT); + const amrex::Real qf = k_f * (sc[34]); + const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[15] + g_RT[34])) * + (refCinv) * (sc[14] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[15] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 206: C2H5O <=> CH3CHO + H + const amrex::Real k_f = + 5.45e+15 * exp((-0.69) * logT - (11186.4662235057) * invT); + const amrex::Real qf = k_f * (sc[34]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[32] + g_RT[34])) * + (refCinv) * (sc[0] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[32] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 207: C2H5O + O2 <=> CH3CHO + HO2 + const amrex::Real k_f = 22900 * exp(-(440.193810579337) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[32] + g_RT[34])) * (sc[7] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[32] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 208: C2H5 + O2 <=> C2H4 + HO2 + const amrex::Real k_f = + 19.2 * exp((1.02) * logT - (-1023.51250524685) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[28] + g_RT[29])) * (sc[7] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[28] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 211: C2H6 + H <=> C2H5 + H2 + const amrex::Real k_f = + 0.17 * exp((2.7) * logT - (2888.92662105163) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[29] + g_RT[36])) * (sc[4] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[29] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 212: C2H6 + O <=> C2H5 + OH + const amrex::Real k_f = + 3.17e-05 * exp((3.8) * logT - (1575.56131630126) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[29] + g_RT[36])) * (sc[3] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[29] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 213: C2H6 + OH <=> C2H5 + H2O + const amrex::Real k_f = + 1.61 * exp((2.22) * logT - (372.843292028033) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[29] + g_RT[36])) * (sc[5] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[29] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 214: C2H6 + S-CH2 <=> C2H5 + CH3 + const amrex::Real k_f = 40000000 * exp(-(-276.623233359512) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[36]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[20] - g_RT[29] + g_RT[36])) * + (sc[14] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[20] -= qdot; + wdot[29] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 215: C2H6 + CH3 <=> C2H5 + CH4 + const amrex::Real k_f = 843000000 * exp(-(11199.6957896497) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[36]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[29] + g_RT[36])) * + (sc[25] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[29] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 216: N-C3H7 + O <=> C2H5 + CH2O + const amrex::Real k_f = + 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[15] - g_RT[29] + g_RT[35])) * + (sc[15] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[15] += qdot; + wdot[29] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 218: N-C3H7 + OH <=> C3H6 + H2O + const amrex::Real k_f = 24100000; + const amrex::Real qf = k_f * (sc[3] * sc[35]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[35] - g_RT[38])) * (sc[5] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[35] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 219: CH3 + N-C3H7 <=> C3H6 + CH4 + const amrex::Real k_f = 3310000 * exp(-(-387.275546003312) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[35] - g_RT[38])) * + (sc[25] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[35] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 221: N-C3H7 + O2 <=> C3H6 + HO2 + const amrex::Real k_f = + 37000000000 * exp((-1.63) * logT - (1719.88385605406) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[35]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[35] - g_RT[38])) * (sc[7] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[35] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 222: C3H8 + H <=> H2 + N-C3H7 + const amrex::Real k_f = + 5.8e-08 * exp((4.71) * logT - (3125.86115597913) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[35] + g_RT[37])) * (sc[4] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[35] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 223: C3H8 + O <=> N-C3H7 + OH + const amrex::Real k_f = + 2.35e-06 * exp((4.09) * logT - (1280.89273330599) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[35] + g_RT[37])) * (sc[3] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[35] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 224: C3H8 + OH <=> H2O + N-C3H7 + const amrex::Real k_f = + 5.36 * exp((2.01) * logT - (184.01627035147) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[35] + g_RT[37])) * (sc[5] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[35] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 225: C3H8 + CH3 <=> CH4 + N-C3H7 + const amrex::Real k_f = + 9.03e-07 * exp((3.65) * logT - (3599.73022583411) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[37]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[35] + g_RT[37])) * + (sc[25] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[35] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 226: C3H8 + HO2 <=> H2O2 + N-C3H7 + const amrex::Real k_f = + 0.00964 * exp((2.6) * logT - (6999.8092395102) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[35] + g_RT[37])) * (sc[8] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[35] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 228: H2C2 + O2 <=> CO2 + T-CH2 + const amrex::Real k_f = 3300000; + const amrex::Real qf = k_f * (sc[1] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[6] - g_RT[13] + g_RT[33])) * (sc[6] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[6] += qdot; + wdot[13] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 229: H2C2 + O2 <=> 2 HCO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[1] * sc[33]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - 2.000000 * g_RT[10] + g_RT[33])) * + ((sc[10] * sc[10])); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[10] += 2.000000 * qdot; + wdot[33] -= qdot; + } + + { + // reaction 230: C2H2 + S-CH2 <=> C3H3 + H + const amrex::Real k_f = 190000000; + const amrex::Real qf = k_f * (sc[19] * sc[20]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[20] - g_RT[39])) * + (sc[0] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[20] -= qdot; + wdot[39] += qdot; + } + + { + // reaction 231: H + P-C3H4 <=> C2H2 + CH3 + const amrex::Real k_f = + 3460000 * exp((0.44) * logT - (2749.40980045727) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[14] - g_RT[19] + g_RT[40])) * + (sc[14] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] += qdot; + wdot[19] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 232: A-C3H4 + H <=> C2H2 + CH3 + const amrex::Real k_f = + 89500000 * exp((-0.02) * logT - (5661.1874903031) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[41]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[14] - g_RT[19] + g_RT[41])) * + (sc[14] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] += qdot; + wdot[19] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 233: C2H2 + CH3 <=> S-C3H5 + const amrex::Real k_f = + 7.45e+37 * exp((-10.13) * logT - (9321.05210770087) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[14] + g_RT[19] - g_RT[42])) * (refC) * (sc[42]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[19] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 234: C2H + C2H2 <=> N-C4H3 + const amrex::Real k_f = 78000000; + const amrex::Real qf = k_f * (sc[17] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[17] + g_RT[19] - g_RT[43])) * (refC) * (sc[43]); + const amrex::Real qdot = qf - qr; + wdot[17] -= qdot; + wdot[19] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 235: C2H2 + HCCO <=> C3H3 + CO + const amrex::Real k_f = 100000 * exp(-(1509.40845341457) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[19]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[16] + g_RT[19] - g_RT[39])) * + (sc[9] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[16] -= qdot; + wdot[19] -= qdot; + wdot[39] += qdot; + } + + { + // reaction 236: C2H3 + H2O2 <=> C2H4 + HO2 + const amrex::Real k_f = 12100 * exp(-(-299.474302153705) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[27]); + const amrex::Real qr = + k_f * exp(-(-g_RT[7] + g_RT[8] + g_RT[27] - g_RT[28])) * (sc[7] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[7] += qdot; + wdot[8] -= qdot; + wdot[27] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 237: C2H3 + HCO <=> C2H4 + CO + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[10] * sc[27]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[27] - g_RT[28])) * + (sc[9] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[27] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 238: C2H3 + HCO <=> C2H3CHO + const amrex::Real k_f = 18000000; + const amrex::Real qf = k_f * (sc[10] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[10] + g_RT[27] - g_RT[44])) * (refC) * (sc[44]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[27] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 239: C2H3 + CH3 <=> C2H2 + CH4 + const amrex::Real k_f = 9030000 * exp(-(-384.870170340766) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[19] - g_RT[25] + g_RT[27])) * + (sc[19] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[19] += qdot; + wdot[25] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 240: C3H6 <=> C2H3 + CH3 + const amrex::Real k_f = + 4.04e+42 * exp((-7.67) * logT - (56275.1122459411) * invT); + const amrex::Real qf = k_f * (sc[38]); + const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[27] + g_RT[38])) * + (refCinv) * (sc[14] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[27] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 241: C2H3 + CH3 <=> A-C3H5 + H + const amrex::Real k_f = + 1930000000000 * exp((-1.25) * logT - (3859.5158295558) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[27]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[14] + g_RT[27] - g_RT[45])) * + (sc[0] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[14] -= qdot; + wdot[27] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 242: A-C3H5 + H <=> C3H6 + const amrex::Real k_f = + 5.93e+48 * exp((-11.76) * logT - (11850.3700350351) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[38] + g_RT[45])) * (refC) * (sc[38]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[38] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 243: C2H + CH3 <=> C3H3 + H + const amrex::Real k_f = 24100000; + const amrex::Real qf = k_f * (sc[14] * sc[17]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[14] + g_RT[17] - g_RT[39])) * + (sc[0] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[14] -= qdot; + wdot[17] -= qdot; + wdot[39] += qdot; + } + + { + // reaction 244: C2O + H <=> CH + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[0] * sc[46]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[12] + g_RT[46])) * (sc[9] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[9] += qdot; + wdot[12] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 245: C2O + O <=> 2 CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[2] * sc[46]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - 2.000000 * g_RT[9] + g_RT[46])) * ((sc[9] * sc[9])); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += 2.000000 * qdot; + wdot[46] -= qdot; + } + + { + // reaction 246: C2O + OH <=> 2 CO + H + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[3] * sc[46]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[3] - 2.000000 * g_RT[9] + g_RT[46])) * + (refCinv) * (sc[0] * (sc[9] * sc[9])); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[9] += 2.000000 * qdot; + wdot[46] -= qdot; + } + + { + // reaction 247: C2O + O2 <=> 2 CO + O + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[1] * sc[46]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - 2.000000 * g_RT[9] + g_RT[46])) * + (refCinv) * (sc[2] * (sc[9] * sc[9])); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[9] += 2.000000 * qdot; + wdot[46] -= qdot; + } + + { + // reaction 248: CH3 + HCCO <=> C2H4 + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[14] * sc[16]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[14] + g_RT[16] - g_RT[28])) * + (sc[9] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[14] -= qdot; + wdot[16] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 249: HCCO + OH <=> C2O + H2O + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[16] - g_RT[46])) * (sc[5] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[16] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 250: HCCO + OH <=> 2 HCO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[3] * sc[16]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - 2.000000 * g_RT[10] + g_RT[16])) * + ((sc[10] * sc[10])); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[10] += 2.000000 * qdot; + wdot[16] -= qdot; + } + + { + // reaction 251: CH2CO + OH <=> CH2OH + CO + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[3] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[9] + g_RT[18] - g_RT[23])) * (sc[9] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[18] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 252: CH2CO + T-CH2 <=> C2H4 + CO + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[13] * sc[18]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[13] + g_RT[18] - g_RT[28])) * + (sc[9] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[13] -= qdot; + wdot[18] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 253: CH2CO + T-CH2 <=> CH3 + HCCO + const amrex::Real k_f = 36000000 * exp(-(5534.90023585274) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[18]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] - g_RT[16] + g_RT[18])) * + (sc[14] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 254: CH2CO + CH3 <=> C2H5 + CO + const amrex::Real k_f = 90000; + const amrex::Real qf = k_f * (sc[14] * sc[18]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[14] + g_RT[18] - g_RT[29])) * + (sc[9] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[14] -= qdot; + wdot[18] -= qdot; + wdot[29] += qdot; + } + + { + // reaction 255: CH2CO + CH3 <=> CH4 + HCCO + const amrex::Real k_f = 7500000 * exp(-(6541.57511146177) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[18]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[16] + g_RT[18] - g_RT[25])) * + (sc[16] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + wdot[25] += qdot; + } + + { + // reaction 256: CH2CHO + CH3 <=> C2H5 + HCO + const amrex::Real k_f = 490000000 * exp((-0.5) * logT); + const amrex::Real qf = k_f * (sc[14] * sc[31]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[14] - g_RT[29] + g_RT[31])) * + (sc[10] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[14] -= qdot; + wdot[29] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 257: C2H + C2H4 <=> C4H4 + H + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[17] * sc[28]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[17] + g_RT[28] - g_RT[47])) * + (sc[0] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[17] -= qdot; + wdot[28] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 258: C2H4 + O2 <=> C2H3 + HO2 + const amrex::Real k_f = 42200000 * exp(-(31250.1877128057) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[28]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[27] + g_RT[28])) * (sc[7] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 259: C2H4 + O2 => CH3 + CO2 + H + const amrex::Real k_f = + 4900000 * exp((0.42) * logT - (38144.1604231638) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[28]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[6] += qdot; + wdot[14] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 260: C2H5 + HCO <=> C2H6 + CO + const amrex::Real k_f = 120000000; + const amrex::Real qf = k_f * (sc[10] * sc[29]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[29] - g_RT[36])) * + (sc[9] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[29] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 261: C2H5 + HO2 <=> C2H6 + O2 + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[7] * sc[29]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[29] - g_RT[36])) * (sc[1] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= qdot; + wdot[29] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 262: C2H5 + HO2 <=> C2H4 + H2O2 + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[7] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[28] + g_RT[29])) * (sc[8] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[28] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 263: C2H5 + HO2 <=> C2H5O + OH + const amrex::Real k_f = 31000000; + const amrex::Real qf = k_f * (sc[7] * sc[29]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[29] - g_RT[34])) * (sc[3] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[29] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 264: C2H6 + HO2 <=> C2H5 + H2O2 + const amrex::Real k_f = + 0.000261 * exp((3.37) * logT - (8007.6868029505) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[29] + g_RT[36])) * (sc[8] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[29] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 265: C3H2 + O <=> C3H2O + const amrex::Real k_f = 136000000; + const amrex::Real qf = k_f * (sc[2] * sc[48]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[48] - g_RT[49])) * (refC) * (sc[49]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[48] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 266: C3H2 + OH <=> C2H2 + HCO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[3] * sc[48]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[10] - g_RT[19] + g_RT[48])) * + (sc[10] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[19] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 267: C3H2 + O2 <=> CO + H + HCCO + const amrex::Real k_f = 125000 * exp(-(502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[48]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] - g_RT[16] + g_RT[48])) * + (refCinv) * (sc[0] * sc[9] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[16] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 268: C3H2 + CH <=> C4H2 + H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[12] * sc[48]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[12] + g_RT[48] - g_RT[50])) * + (sc[0] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[12] -= qdot; + wdot[48] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 269: C3H2 + T-CH2 <=> H + N-C4H3 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[13] * sc[48]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[13] - g_RT[43] + g_RT[48])) * + (sc[0] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[13] -= qdot; + wdot[43] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 270: C3H2 + CH3 <=> C4H4 + H + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[14] * sc[48]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[14] - g_RT[47] + g_RT[48])) * + (sc[0] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[14] -= qdot; + wdot[47] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 271: C3H2 + HCCO <=> CO + N-C4H3 + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[16] * sc[48]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[16] - g_RT[43] + g_RT[48])) * + (sc[9] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[16] -= qdot; + wdot[43] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 272: C2H + HCO <=> C3H2O + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[10] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[10] + g_RT[17] - g_RT[49])) * (refC) * (sc[49]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[17] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 273: C3H2O + H <=> C2H2 + HCO + const amrex::Real k_f = + 3460000 * exp((0.44) * logT - (2749.40980045727) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[10] - g_RT[19] + g_RT[49])) * + (sc[10] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[10] += qdot; + wdot[19] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 274: C3H2O + H => C2H + CO + H2 + const amrex::Real k_f = + 2050 * exp((1.16) * logT - (1209.93415126087) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[9] += qdot; + wdot[17] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 275: C3H2O + O => C2H + CO + OH + const amrex::Real k_f = 2920000 * exp(-(910.454816940505) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[17] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 276: C3H2O + O2 => C2H + CO + HO2 + const amrex::Real k_f = 30100000 * exp(-(19700.4996999222) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[9] += qdot; + wdot[17] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 277: C3H2O + OH => C2H + CO + H2O + const amrex::Real k_f = + 23400 * exp((0.73) * logT - (-560.467625873323) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[17] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 278: C3H2O + HO2 => C2H + CO + H2O2 + const amrex::Real k_f = 3010000 * exp(-(6000.35552305548) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[9] += qdot; + wdot[17] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 279: C3H2O + CH3 => C2H + CH4 + CO + const amrex::Real k_f = + 2.72 * exp((1.77) * logT - (2979.12820839713) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[14] -= qdot; + wdot[17] += qdot; + wdot[25] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 281: C3H3 + H <=> C3H2 + H2 + const amrex::Real k_f = + 11000 * exp((1.13) * logT - (7009.43074216039) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[39] - g_RT[48])) * (sc[4] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[39] -= qdot; + wdot[48] += qdot; + } + + { + // reaction 282: C3H3 + H <=> P-C3H4 + const amrex::Real k_f = + 7.94e+23 * exp((-5.06) * logT - (2446.32743480975) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[39] - g_RT[40])) * (refC) * (sc[40]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[39] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 283: C3H3 + H <=> A-C3H4 + const amrex::Real k_f = + 3.16e+23 * exp((-5) * logT - (2370.55306927287) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[39] - g_RT[41])) * (refC) * (sc[41]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[39] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 284: C3H3 + OH <=> C2H3CHO + const amrex::Real k_f = + 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] + g_RT[39] - g_RT[44])) * (refC) * (sc[44]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[39] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 285: C3H3 + OH <=> C2H4 + CO + const amrex::Real k_f = + 1280 * exp((0.73) * logT - (1297.73036294382) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[28] + g_RT[39])) * (sc[9] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[28] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 286: C3H3 + OH <=> C3H2 + H2O + const amrex::Real k_f = + 0.113 * exp((2.28) * logT - (1241.20403487397) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[39] - g_RT[48])) * (sc[5] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[39] -= qdot; + wdot[48] += qdot; + } + + { + // reaction 287: C3H3 + OH <=> C2H2 + CH2O + const amrex::Real k_f = + 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[39]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[15] - g_RT[19] + g_RT[39])) * + (sc[15] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[15] += qdot; + wdot[19] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 288: C3H3 + O <=> C3H2O + H + const amrex::Real k_f = 138000000; + const amrex::Real qf = k_f * (sc[2] * sc[39]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[39] - g_RT[49])) * (sc[0] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[39] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 289: C3H3 + O2 <=> CH2CO + HCO + const amrex::Real k_f = + 0.17 * exp((1.7) * logT - (755.308086706252) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[39]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[10] - g_RT[18] + g_RT[39])) * + (sc[10] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[10] += qdot; + wdot[18] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 290: C3H3 + HO2 <=> C2H3 + CO + OH + const amrex::Real k_f = 800000; + const amrex::Real qf = k_f * (sc[7] * sc[39]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[9] - g_RT[27] + g_RT[39])) * + (refCinv) * (sc[3] * sc[9] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[9] += qdot; + wdot[27] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 291: C3H3 + HO2 <=> A-C3H4 + O2 + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[7] * sc[39]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[39] - g_RT[41])) * (sc[1] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= qdot; + wdot[39] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 292: C3H3 + HO2 <=> O2 + P-C3H4 + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[7] * sc[39]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[39] - g_RT[40])) * (sc[1] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= qdot; + wdot[39] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 293: O2 + P-C3H4 <=> CH3 + CO + HCO + const amrex::Real k_f = 400000000 * exp(-(21099.2608728596) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[10] - g_RT[14] + g_RT[40])) * + (refCinv) * (sc[9] * sc[10] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[10] += qdot; + wdot[14] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 294: C3H3 + HCO <=> A-C3H4 + CO + const amrex::Real k_f = 25000000; + const amrex::Real qf = k_f * (sc[10] * sc[39]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[39] - g_RT[41])) * + (sc[9] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[39] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 295: C3H3 + HCO <=> CO + P-C3H4 + const amrex::Real k_f = 25000000; + const amrex::Real qf = k_f * (sc[10] * sc[39]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[39] - g_RT[40])) * + (sc[9] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[39] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 296: C3H3 + CH <=> H + I-C4H3 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[12] * sc[39]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[12] + g_RT[39] - g_RT[51])) * + (sc[0] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[12] -= qdot; + wdot[39] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 297: C3H3 + T-CH2 <=> C4H4 + H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[13] * sc[39]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[13] + g_RT[39] - g_RT[47])) * + (sc[0] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[13] -= qdot; + wdot[39] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 298: A-C3H4 <=> P-C3H4 + const amrex::Real k_f = + 7.76e+39 * exp((-7.8) * logT - (39475.5660453833) * invT); + const amrex::Real qf = k_f * (sc[41]); + const amrex::Real qr = k_f * exp(-(-g_RT[40] + g_RT[41])) * (sc[40]); + const amrex::Real qdot = qf - qr; + wdot[40] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 299: A-C3H4 + H <=> H + P-C3H4 + const amrex::Real k_f = + 2470000000 * exp((-0.33) * logT - (3238.91381211881) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[41]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[40] + g_RT[41])) * (sc[0] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[40] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 300: A-C3H4 + H <=> A-C3H5 + const amrex::Real k_f = + 2.01e+43 * exp((-10.77) * logT - (9874.30360658656) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[41]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[41] - g_RT[45])) * (refC) * (sc[45]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[41] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 301: A-C3H4 + H <=> T-C3H5 + const amrex::Real k_f = + 6.7e+36 * exp((-12.46) * logT - (8232.59445956527) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[41]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[41] - g_RT[52])) * (refC) * (sc[52]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[41] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 302: H + P-C3H4 <=> T-C3H5 + const amrex::Real k_f = + 8.83e+46 * exp((-12.36) * logT - (8275.8912214911) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[40] - g_RT[52])) * (refC) * (sc[52]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[40] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 303: H + P-C3H4 <=> S-C3H5 + const amrex::Real k_f = + 1.53e+43 * exp((-11.97) * logT - (7117.67767914165) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[40] - g_RT[42])) * (refC) * (sc[42]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[40] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 304: H + P-C3H4 <=> C3H3 + H2 + const amrex::Real k_f = + 0.085 * exp((2.7) * logT - (2888.92662105163) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[39] + g_RT[40])) * (sc[4] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[39] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 305: O + P-C3H4 <=> C3H3 + OH + const amrex::Real k_f = + 44.9 * exp((1.92) * logT - (2863.67017659489) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[39] + g_RT[40])) * (sc[3] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[39] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 306: OH + P-C3H4 <=> C3H3 + H2O + const amrex::Real k_f = + 0.805 * exp((2.22) * logT - (372.843292028033) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[39] + g_RT[40])) * (sc[5] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[39] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 307: CH3 + P-C3H4 <=> C3H3 + CH4 + const amrex::Real k_f = 422000000 * exp(-(11199.6957896497) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[39] + g_RT[40])) * + (sc[25] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[39] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 308: HO2 + P-C3H4 <=> C3H3 + H2O2 + const amrex::Real k_f = + 0.00013 * exp((3.37) * logT - (8007.6868029505) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[39] + g_RT[40])) * (sc[8] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[39] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 309: A-C3H4 + H <=> C3H3 + H2 + const amrex::Real k_f = + 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[41]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[39] + g_RT[41])) * (sc[4] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[39] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 310: A-C3H4 + OH <=> C3H3 + H2O + const amrex::Real k_f = + 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[41]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[39] + g_RT[41])) * (sc[5] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[39] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 311: A-C3H4 + CH3 <=> C3H3 + CH4 + const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[41]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[39] + g_RT[41])) * + (sc[25] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[39] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 312: A-C3H4 + HO2 <=> C3H3 + H2O2 + const amrex::Real k_f = + 97600 * exp((0.12) * logT - (11760.163415523) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[41]); + const amrex::Real qr = + k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[39] + g_RT[41])) * (sc[8] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[39] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 313: A-C3H4 + O <=> CH2CO + T-CH2 + const amrex::Real k_f = + 9.63 * exp((2.05) * logT - (90.201587345496) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[41]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[13] - g_RT[18] + g_RT[41])) * + (sc[13] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[13] += qdot; + wdot[18] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 314: O + P-C3H4 <=> CH3 + HCCO + const amrex::Real k_f = 4.05 * exp((2) * logT - (956.161986695548) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[16] + g_RT[40])) * + (sc[14] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[16] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 315: O + P-C3H4 <=> C2H4 + CO + const amrex::Real k_f = 6.25 * exp((2) * logT - (956.161986695548) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[28] + g_RT[40])) * (sc[9] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[28] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 316: A-C3H4 + C2H <=> C2H2 + C3H3 + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[17] * sc[41]); + const amrex::Real qr = k_f * + exp(-(g_RT[17] - g_RT[19] - g_RT[39] + g_RT[41])) * + (sc[19] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[17] -= qdot; + wdot[19] += qdot; + wdot[39] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 317: C2H + P-C3H4 <=> C2H2 + C3H3 + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[17] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[17] - g_RT[19] - g_RT[39] + g_RT[40])) * + (sc[19] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[17] -= qdot; + wdot[19] += qdot; + wdot[39] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 318: OH + P-C3H4 <=> CH3 + HCCOH + const amrex::Real k_f = 2.41 * exp((2) * logT - (6397.25257170898) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[14] - g_RT[30] + g_RT[40])) * + (sc[14] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[30] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 319: OH + P-C3H4 <=> CH2CO + CH3 + const amrex::Real k_f = + 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[14] - g_RT[18] + g_RT[40])) * + (sc[14] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[18] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 320: OH + P-C3H4 <=> C2H5 + CO + const amrex::Real k_f = + 1280 * exp((0.73) * logT - (1297.73036294382) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[29] + g_RT[40])) * (sc[9] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[29] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 321: C2H3CHO + H => C2H3 + CO + H2 + const amrex::Real k_f = + 4090 * exp((1.16) * logT - (1209.93415126087) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[44]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[9] += qdot; + wdot[27] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 322: C2H3CHO + O => C2H3 + CO + OH + const amrex::Real k_f = 5840000 * exp(-(910.454816940505) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[44]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[27] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 323: C2H3CHO + OH => C2H3 + CO + H2O + const amrex::Real k_f = + 289 * exp((1.35) * logT - (-791.38872164445) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[44]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[27] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 324: C2H3CHO + HO2 => C2H3 + CO + H2O2 + const amrex::Real k_f = + 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[44]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[9] += qdot; + wdot[27] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 325: C2H3CHO + CH3 => C2H3 + CH4 + CO + const amrex::Real k_f = + 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[44]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[27] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 326: A-C3H5 <=> T-C3H5 + const amrex::Real k_f = + 7.06e+56 * exp((-14.08) * logT - (38177.8356824395) * invT); + const amrex::Real qf = k_f * (sc[45]); + const amrex::Real qr = k_f * exp(-(g_RT[45] - g_RT[52])) * (sc[52]); + const amrex::Real qdot = qf - qr; + wdot[45] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 327: A-C3H5 <=> S-C3H5 + const amrex::Real k_f = + 5e+51 * exp((-13.02) * logT - (36886.118758652) * invT); + const amrex::Real qf = k_f * (sc[45]); + const amrex::Real qr = k_f * exp(-(-g_RT[42] + g_RT[45])) * (sc[42]); + const amrex::Real qdot = qf - qr; + wdot[42] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 328: T-C3H5 <=> S-C3H5 + const amrex::Real k_f = + 1.5e+48 * exp((-12.71) * logT - (27123.6651203739) * invT); + const amrex::Real qf = k_f * (sc[52]); + const amrex::Real qr = k_f * exp(-(-g_RT[42] + g_RT[52])) * (sc[42]); + const amrex::Real qdot = qf - qr; + wdot[42] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 329: A-C3H5 + H <=> A-C3H4 + H2 + const amrex::Real k_f = + 0.00956 * exp((2.8) * logT - (1656.14140099657) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[41] + g_RT[45])) * (sc[4] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[41] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 330: A-C3H5 + OH <=> A-C3H4 + H2O + const amrex::Real k_f = 6030000; + const amrex::Real qf = k_f * (sc[3] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[41] + g_RT[45])) * (sc[5] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[41] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 331: A-C3H5 + CH3 <=> A-C3H4 + CH4 + const amrex::Real k_f = + 486000 * exp((-0.32) * logT - (-66.1478307200304) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[41] + g_RT[45])) * + (sc[25] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[41] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 332: A-C3H5 + C2H3 <=> A-C3H4 + C2H4 + const amrex::Real k_f = 2410000; + const amrex::Real qf = k_f * (sc[27] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[27] - g_RT[28] - g_RT[41] + g_RT[45])) * + (sc[28] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[27] -= qdot; + wdot[28] += qdot; + wdot[41] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 333: A-C3H5 + C2H5 <=> A-C3H4 + C2H6 + const amrex::Real k_f = 964000 * exp(-(-66.1478307200304) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[29] - g_RT[36] - g_RT[41] + g_RT[45])) * + (sc[36] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[36] += qdot; + wdot[41] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 334: 2 A-C3H5 <=> A-C3H4 + C3H6 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * ((sc[45] * sc[45])); + const amrex::Real qr = k_f * + exp(-(-g_RT[38] - g_RT[41] + 2.000000 * g_RT[45])) * + (sc[38] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[38] += qdot; + wdot[41] += qdot; + wdot[45] -= 2.000000 * qdot; + } + + { + // reaction 335: A-C3H5 + O2 <=> A-C3H4 + HO2 + const amrex::Real k_f = + 0.0206 * exp((2.19) * logT - (8851.99378917098) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[41] + g_RT[45])) * (sc[7] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[41] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 336: A-C3H5 + O2 <=> C2H3CHO + OH + const amrex::Real k_f = + 0.336 * exp((1.81) * logT - (9656.61207695944) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[44] + g_RT[45])) * (sc[3] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[44] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 337: A-C3H5 + O2 => C2H2 + CH2O + OH + const amrex::Real k_f = + 971000000000000 * exp((-2.7) * logT - (12570.7951424678) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[45]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[15] += qdot; + wdot[19] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 338: A-C3H5 + O2 <=> CH2CHO + CH2O + const amrex::Real k_f = + 3080 * exp((0.37) * logT - (8509.22272509144) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[15] - g_RT[31] + g_RT[45])) * + (sc[15] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[15] += qdot; + wdot[31] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 339: A-C3H5 + O <=> C3H5O + const amrex::Real k_f = + 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[45] - g_RT[53])) * (refC) * (sc[53]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[45] -= qdot; + wdot[53] += qdot; + } + + { + // reaction 340: A-C3H5 + OH <=> C2H3CHO + H2 + const amrex::Real k_f = + 4.2e+26 * exp((-5.16) * logT - (15160.2424291991) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[44] + g_RT[45])) * (sc[4] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[44] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 341: A-C3H5 + HCO <=> C3H6 + CO + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[10] * sc[45]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[45])) * + (sc[9] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[38] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 342: A-C3H5 + HO2 <=> C3H6 + O2 + const amrex::Real k_f = 2660000; + const amrex::Real qf = k_f * (sc[7] * sc[45]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[38] + g_RT[45])) * (sc[1] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= qdot; + wdot[38] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 343: A-C3H5 + HO2 <=> C3H5O + OH + const amrex::Real k_f = + 10600000000 * exp((-0.94) * logT - (1270.06854282453) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[45]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[45] - g_RT[53])) * (sc[3] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[45] -= qdot; + wdot[53] += qdot; + } + + { + // reaction 344: A-C3H5 + CH3O2 <=> C3H5O + CH3O + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[45]); + const amrex::Real qr = k_f * + exp(-(-g_RT[24] + g_RT[26] + g_RT[45] - g_RT[53])) * + (sc[24] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[24] += qdot; + wdot[26] -= qdot; + wdot[45] -= qdot; + wdot[53] += qdot; + } + + { + // reaction 345: H + T-C3H5 <=> H2 + P-C3H4 + const amrex::Real k_f = 3340000; + const amrex::Real qf = k_f * (sc[0] * sc[52]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[40] + g_RT[52])) * (sc[4] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[40] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 346: O + T-C3H5 <=> CH2CO + CH3 + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[2] * sc[52]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[18] + g_RT[52])) * + (sc[14] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[18] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 347: OH + T-C3H5 => CH2CO + CH3 + H + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[3] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[18] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 348: HO2 + T-C3H5 <=> CH2CO + CH3 + OH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[7] * sc[52]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[14] - g_RT[18] + g_RT[52])) * + (refCinv) * (sc[3] * sc[14] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[14] += qdot; + wdot[18] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 349: HCO + T-C3H5 <=> C3H6 + CO + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[10] * sc[52]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[52])) * + (sc[9] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[38] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 350: CH3 + T-C3H5 <=> CH4 + P-C3H4 + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[14] * sc[52]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[40] + g_RT[52])) * + (sc[25] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[40] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 351: H + S-C3H5 <=> H2 + P-C3H4 + const amrex::Real k_f = 3340000; + const amrex::Real qf = k_f * (sc[0] * sc[42]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[40] + g_RT[42])) * (sc[4] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[40] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 352: O + S-C3H5 <=> C2H4 + HCO + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[2] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] - g_RT[28] + g_RT[42])) * + (sc[10] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[28] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 353: OH + S-C3H5 => C2H4 + H + HCO + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[3] * sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[28] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 354: HO2 + S-C3H5 <=> C2H4 + HCO + OH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[7] * sc[42]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[10] - g_RT[28] + g_RT[42])) * + (refCinv) * (sc[3] * sc[10] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[10] += qdot; + wdot[28] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 355: HCO + S-C3H5 <=> C3H6 + CO + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[10] * sc[42]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[38] + g_RT[42])) * + (sc[9] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[38] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 356: CH3 + S-C3H5 <=> CH4 + P-C3H4 + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[14] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[40] + g_RT[42])) * + (sc[25] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[40] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 357: O2 + T-C3H5 <=> HO2 + P-C3H4 + const amrex::Real k_f = + 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[52]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[40] + g_RT[52])) * (sc[7] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[40] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 358: O2 + S-C3H5 <=> HO2 + P-C3H4 + const amrex::Real k_f = + 0.67 * exp((1.61) * logT - (-193.637773001656) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[42]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[40] + g_RT[42])) * (sc[7] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[40] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 359: O2 + T-C3H5 => CH2CO + CH3 + O + const amrex::Real k_f = + 303000 * exp((0.29) * logT - (6.0134391563664) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[14] += qdot; + wdot[18] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 360: O2 + S-C3H5 => C2H3CHO + H + O + const amrex::Real k_f = + 303000 * exp((0.29) * logT - (6.0134391563664) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[42] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 361: O2 + T-C3H5 => CH2O + CH3 + CO + const amrex::Real k_f = + 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[15] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 362: O2 + S-C3H5 <=> CH3CHO + HCO + const amrex::Real k_f = + 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[10] - g_RT[32] + g_RT[42])) * + (sc[10] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[10] += qdot; + wdot[32] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 363: O2 + T-C3H5 <=> A-C3H4 + HO2 + const amrex::Real k_f = + 19.2 * exp((1.02) * logT - (-1023.51250524685) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[52]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[41] + g_RT[52])) * (sc[7] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[41] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 364: C3H5O + O2 => C2H3CHO + HO2 + const amrex::Real k_f = 1000000 * exp(-(3018.81690682915) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[53]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[44] += qdot; + wdot[53] -= qdot; + } + + { + // reaction 365: C3H5O <=> C2H3CHO + H + const amrex::Real k_f = 100000000000000 * exp(-(14643.0765974182) * invT); + const amrex::Real qf = k_f * (sc[53]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[44] + g_RT[53])) * + (refCinv) * (sc[0] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[44] += qdot; + wdot[53] -= qdot; + } + + { + // reaction 366: C3H5O => C2H3 + CH2O + const amrex::Real k_f = + 2030000000000 * exp((0.09) * logT - (11856.3834741915) * invT); + const amrex::Real qf = k_f * (sc[53]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[27] += qdot; + wdot[53] -= qdot; + } + + { + // reaction 367: C3H6 + H <=> C2H4 + CH3 + const amrex::Real k_f = + 8e+15 * exp((-2.39) * logT - (5626.30954319617) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[14] - g_RT[28] + g_RT[38])) * + (sc[14] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] += qdot; + wdot[28] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 368: C3H6 + O <=> CH2CHO + CH3 + const amrex::Real k_f = 120 * exp((1.6) * logT - (164.773265051097) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[31] + g_RT[38])) * + (sc[14] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[31] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 369: C3H6 + O <=> C2H5 + HCO + const amrex::Real k_f = 35 * exp((1.6) * logT - (-489.504011661541) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] - g_RT[29] + g_RT[38])) * + (sc[10] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[29] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 370: C3H6 + H <=> A-C3H5 + H2 + const amrex::Real k_f = + 0.66 * exp((2.54) * logT - (3400.07901367609) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[38] - g_RT[45])) * (sc[4] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[38] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 371: C3H6 + O <=> A-C3H5 + OH + const amrex::Real k_f = + 0.0965 * exp((2.68) * logT - (1870.22486712987) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[38] - g_RT[45])) * (sc[3] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[38] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 372: C3H6 + OH <=> A-C3H5 + H2O + const amrex::Real k_f = + 200 * exp((1.46) * logT - (270.609794203146) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[38] - g_RT[45])) * (sc[5] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[38] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 373: C3H6 + HO2 <=> A-C3H5 + H2O2 + const amrex::Real k_f = + 0.0096 * exp((2.6) * logT - (6999.8092395102) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[7] - g_RT[8] + g_RT[38] - g_RT[45])) * (sc[8] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[38] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 374: C3H6 + CH3 <=> A-C3H5 + CH4 + const amrex::Real k_f = + 4.52e-07 * exp((3.65) * logT - (3599.73022583411) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[38] - g_RT[45])) * + (sc[25] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[38] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 375: C3H6 + H <=> H2 + T-C3H5 + const amrex::Real k_f = 0.4 * exp((2.5) * logT - (4926.32509672849) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[38] - g_RT[52])) * (sc[4] * sc[52]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[38] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 376: C3H6 + O <=> OH + T-C3H5 + const amrex::Real k_f = + 60000 * exp((0.7) * logT - (3839.07013642415) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[38] - g_RT[52])) * (sc[3] * sc[52]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[38] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 377: C3H6 + OH <=> H2O + T-C3H5 + const amrex::Real k_f = 1.1 * exp((2) * logT - (730.046610082855) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[38] - g_RT[52])) * (sc[5] * sc[52]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[38] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 378: C3H6 + CH3 <=> CH4 + T-C3H5 + const amrex::Real k_f = + 8.4e-07 * exp((3.5) * logT - (5868.05482944876) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[38] - g_RT[52])) * + (sc[25] * sc[52]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[38] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 379: C3H6 + H <=> H2 + S-C3H5 + const amrex::Real k_f = + 0.665 * exp((2.53) * logT - (6159.11031678355) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[38] - g_RT[42])) * (sc[4] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[38] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 380: C3H6 + O <=> OH + S-C3H5 + const amrex::Real k_f = 121000 * exp((0.7) * logT - (4508.98738711) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[38] - g_RT[42])) * (sc[3] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[38] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 381: C3H6 + OH <=> H2O + S-C3H5 + const amrex::Real k_f = + 6.55e-08 * exp((4.2) * logT - (-432.977683591697) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[38] - g_RT[42])) * (sc[5] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[38] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 382: C3H6 + CH3 <=> CH4 + S-C3H5 + const amrex::Real k_f = 0.114 * exp((2) * logT - (4629.25617023733) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[38] - g_RT[42])) * + (sc[25] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[38] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 383: C4H + O2 <=> C2H + 2 CO + const amrex::Real k_f = 10000000 * exp(-(-380.059419015673) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[54]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - 2.000000 * g_RT[9] - g_RT[17] + g_RT[54])) * + (refCinv) * ((sc[9] * sc[9]) * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += 2.000000 * qdot; + wdot[17] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 384: C4H + H <=> C4H2 + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[0] * sc[54]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[50] + g_RT[54])) * (refC) * (sc[50]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[50] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 385: C4H2 + H <=> C4H + H2 + const amrex::Real k_f = + 3200 * exp((1.8) * logT - (15150.6209265489) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[50] - g_RT[54])) * (sc[4] * sc[54]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[50] -= qdot; + wdot[54] += qdot; + } + + { + // reaction 386: C4H2 + H2 <=> C4H4 + const amrex::Real k_f = 400000000 * exp(-(27123.6651203739) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[47] + g_RT[50])) * (refC) * (sc[47]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[47] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 387: 2 C4H2 => C8H2 + 2 H + const amrex::Real k_f = 151000000 * exp(-(28179.6501970651) * invT); + const amrex::Real qf = k_f * ((sc[50] * sc[50])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[50] -= 2.000000 * qdot; + wdot[55] += qdot; + } + + { + // reaction 388: 2 C4H2 <=> C8H2 + H2 + const amrex::Real k_f = 15100000 * exp(-(21487.7340745275) * invT); + const amrex::Real qf = k_f * ((sc[50] * sc[50])); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + 2.000000 * g_RT[50] - g_RT[55])) * + (sc[4] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[50] -= 2.000000 * qdot; + wdot[55] += qdot; + } + + { + // reaction 389: C4H2 + O2 <=> 2 HCCO + const amrex::Real k_f = 9560000 * exp(-(15649.7514730273) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - 2.000000 * g_RT[16] + g_RT[50])) * + ((sc[16] * sc[16])); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[16] += 2.000000 * qdot; + wdot[50] -= qdot; + } + + { + // reaction 390: C4H2 + O <=> C3H2 + CO + const amrex::Real k_f = 20.6 * exp((2) * logT - (956.161986695548) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[48] + g_RT[50])) * (sc[9] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[48] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 392: C4H2 + H <=> N-C4H3 + const amrex::Real k_f = + 1.37e+33 * exp((-7.87) * logT - (7770.75226802301) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[43] + g_RT[50])) * (refC) * (sc[43]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[43] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 393: C4H2 + OH <=> C4H + H2O + const amrex::Real k_f = + 9150 * exp((1.03) * logT - (10943.5182494218) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[50] - g_RT[54])) * (sc[5] * sc[54]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[50] -= qdot; + wdot[54] += qdot; + } + + { + // reaction 394: C4H2 + OH <=> C3H3 + CO + const amrex::Real k_f = + 3300000 * exp((-0.25) * logT - (1195.50189728559) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[39] + g_RT[50])) * (sc[9] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[39] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 395: N-C4H3 <=> I-C4H3 + const amrex::Real k_f = + 4.1e+43 * exp((-9.5) * logT - (26670.2417436506) * invT); + const amrex::Real qf = k_f * (sc[43]); + const amrex::Real qr = k_f * exp(-(g_RT[43] - g_RT[51])) * (sc[51]); + const amrex::Real qdot = qf - qr; + wdot[43] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 396: H + N-C4H3 <=> H + I-C4H3 + const amrex::Real k_f = + 250000000000000 * exp((-1.67) * logT - (5435.07714585706) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[43] - g_RT[51])) * (sc[0] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[43] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 397: H + N-C4H3 <=> C4H4 + const amrex::Real k_f = + 2e+41 * exp((-10.26) * logT - (6576.45305856869) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[43] - g_RT[47])) * (refC) * (sc[47]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[43] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 398: H + I-C4H3 <=> C4H4 + const amrex::Real k_f = + 3.4e+37 * exp((-9.01) * logT - (6098.97592521989) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[51]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[47] + g_RT[51])) * (refC) * (sc[47]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[47] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 399: H + N-C4H3 <=> 2 C2H2 + const amrex::Real k_f = + 6.3e+19 * exp((-3.34) * logT - (5036.97740937229) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[43]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - 2.000000 * g_RT[19] + g_RT[43])) * + ((sc[19] * sc[19])); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[19] += 2.000000 * qdot; + wdot[43] -= qdot; + } + + { + // reaction 400: H + I-C4H3 <=> 2 C2H2 + const amrex::Real k_f = + 2.8e+17 * exp((-2.55) * logT - (5424.2529553756) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[51]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - 2.000000 * g_RT[19] + g_RT[51])) * + ((sc[19] * sc[19])); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[19] += 2.000000 * qdot; + wdot[51] -= qdot; + } + + { + // reaction 401: H + N-C4H3 <=> C4H2 + H2 + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[0] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[43] - g_RT[50])) * (sc[4] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[43] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 402: H + I-C4H3 <=> C4H2 + H2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[0] * sc[51]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[50] + g_RT[51])) * (sc[4] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 403: N-C4H3 + OH <=> C4H2 + H2O + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[3] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[43] - g_RT[50])) * (sc[5] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[43] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 404: I-C4H3 + OH <=> C4H2 + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[3] * sc[51]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[50] + g_RT[51])) * (sc[5] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 405: N-C4H3 + O2 <=> C4H2 + HO2 + const amrex::Real k_f = + 0.67 * exp((1.61) * logT - (-193.637773001656) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[43] - g_RT[50])) * (sc[7] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[43] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 406: I-C4H3 + O2 <=> C4H2 + HO2 + const amrex::Real k_f = + 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[50] + g_RT[51])) * (sc[7] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 407: I-C4H3 + O <=> C2H + CH2CO + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[2] * sc[51]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[17] - g_RT[18] + g_RT[51])) * + (sc[17] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[17] += qdot; + wdot[18] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 408: I-C4H3 + O2 <=> CH2CO + HCCO + const amrex::Real k_f = 163000 * exp(-(-905.644065615412) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[16] - g_RT[18] + g_RT[51])) * + (sc[16] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[16] += qdot; + wdot[18] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 409: I-C4H3 + O2 <=> C2H2 + CO + HCO + const amrex::Real k_f = + 0.17 * exp((1.7) * logT - (755.308086706252) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[10] - g_RT[19] + g_RT[51])) * + (refCinv) * (sc[9] * sc[10] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[10] += qdot; + wdot[19] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 410: C4H4 + H <=> H2 + N-C4H3 + const amrex::Real k_f = + 0.127 * exp((2.75) * logT - (5862.04139029239) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[47]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[43] + g_RT[47])) * (sc[4] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[43] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 411: C4H4 + H <=> H2 + I-C4H3 + const amrex::Real k_f = + 0.0635 * exp((2.75) * logT - (5862.04139029239) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[47]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[47] - g_RT[51])) * (sc[4] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[47] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 412: C4H4 + OH <=> H2O + N-C4H3 + const amrex::Real k_f = + 6.55e-08 * exp((4.2) * logT - (-432.977683591697) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[47]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[43] + g_RT[47])) * (sc[5] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[43] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 413: C4H4 + OH <=> H2O + I-C4H3 + const amrex::Real k_f = + 3.28e-08 * exp((4.2) * logT - (-432.977683591697) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[47]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[47] - g_RT[51])) * (sc[5] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[47] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 414: C4H4 + CH3 <=> CH4 + N-C4H3 + const amrex::Real k_f = 0.114 * exp((2) * logT - (4629.25617023733) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[43] + g_RT[47])) * + (sc[25] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[43] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 415: C4H4 + CH3 <=> CH4 + I-C4H3 + const amrex::Real k_f = + 0.0568 * exp((2) * logT - (4629.25617023733) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[47] - g_RT[51])) * + (sc[25] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[47] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 416: C4H4 + O <=> A-C3H4 + CO + const amrex::Real k_f = 6.25 * exp((2) * logT - (956.161986695548) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[47]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[41] + g_RT[47])) * (sc[9] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[41] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 417: C4H4 + O <=> C3H2 + CH2O + const amrex::Real k_f = + 0.0358 * exp((2.47) * logT - (467.855630698622) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[15] + g_RT[47] - g_RT[48])) * + (sc[15] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[15] += qdot; + wdot[47] -= qdot; + wdot[48] += qdot; + } + + { + // reaction 418: C4H4 + O <=> C3H3 + HCO + const amrex::Real k_f = + 195 * exp((1.36) * logT - (446.207249735703) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] - g_RT[39] + g_RT[47])) * + (sc[10] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[39] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 419: C2H + C4H2 <=> C6H2 + H + const amrex::Real k_f = 78000000; + const amrex::Real qf = k_f * (sc[17] * sc[50]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[17] + g_RT[50] - g_RT[56])) * + (sc[0] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[17] -= qdot; + wdot[50] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 420: C2H2 + C4H <=> C6H2 + H + const amrex::Real k_f = 78000000; + const amrex::Real qf = k_f * (sc[19] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[54] - g_RT[56])) * + (sc[0] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[54] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 421: C2H + C6H2 <=> C8H2 + H + const amrex::Real k_f = 78000000; + const amrex::Real qf = k_f * (sc[17] * sc[56]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[17] - g_RT[55] + g_RT[56])) * + (sc[0] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[17] -= qdot; + wdot[55] += qdot; + wdot[56] -= qdot; + } + + { + // reaction 422: C4H + C4H2 <=> C8H2 + H + const amrex::Real k_f = 78000000; + const amrex::Real qf = k_f * (sc[50] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[50] + g_RT[54] - g_RT[55])) * + (sc[0] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[50] -= qdot; + wdot[54] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 423: C2H4 + H2C2 <=> C4H6 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[28] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[28] + g_RT[33] - g_RT[57])) * (refC) * (sc[57]); + const amrex::Real qdot = qf - qr; + wdot[28] -= qdot; + wdot[33] -= qdot; + wdot[57] += qdot; + } + + { + // reaction 424: C2H2 + H2C2 <=> C4H4 + const amrex::Real k_f = 190000000; + const amrex::Real qf = k_f * (sc[19] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[33] - g_RT[47])) * (refC) * (sc[47]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[33] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 425: C2H2 + C2H3 <=> N-C4H5 + const amrex::Real k_f = + 1320000 * exp((0.16) * logT - (4183.04892050163) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[27] - g_RT[58])) * (refC) * (sc[58]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[27] -= qdot; + wdot[58] += qdot; + } + + { + // reaction 426: 2 C2H3 <=> C4H6 + const amrex::Real k_f = 84300000; + const amrex::Real qf = k_f * ((sc[27] * sc[27])); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[27] - g_RT[57])) * (refC) * (sc[57]); + const amrex::Real qdot = qf - qr; + wdot[27] -= 2.000000 * qdot; + wdot[57] += qdot; + } + + { + // reaction 427: 2 C2H3 <=> H + I-C4H5 + const amrex::Real k_f = + 1.2e+16 * exp((-2.44) * logT - (6871.12164156396) * invT); + const amrex::Real qf = k_f * ((sc[27] * sc[27])); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + 2.000000 * g_RT[27] - g_RT[59])) * + (sc[0] * sc[59]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[27] -= 2.000000 * qdot; + wdot[59] += qdot; + } + + { + // reaction 428: 2 C2H3 <=> H + N-C4H5 + const amrex::Real k_f = + 240000000000000 * exp((-2.04) * logT - (7731.06356959099) * invT); + const amrex::Real qf = k_f * ((sc[27] * sc[27])); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + 2.000000 * g_RT[27] - g_RT[58])) * + (sc[0] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[27] -= 2.000000 * qdot; + wdot[58] += qdot; + } + + { + // reaction 429: 2 C2H3 <=> C2H2 + C2H4 + const amrex::Real k_f = 960000; + const amrex::Real qf = k_f * ((sc[27] * sc[27])); + const amrex::Real qr = k_f * + exp(-(-g_RT[19] + 2.000000 * g_RT[27] - g_RT[28])) * + (sc[19] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[27] -= 2.000000 * qdot; + wdot[28] += qdot; + } + + { + // reaction 431: C2H3 + C3H6 <=> C4H6 + CH3 + const amrex::Real k_f = 723000 * exp(-(2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[38]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[27] + g_RT[38] - g_RT[57])) * + (sc[14] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[27] -= qdot; + wdot[38] -= qdot; + wdot[57] += qdot; + } + + { + // reaction 432: C4H6 <=> H + I-C4H5 + const amrex::Real k_f = + 5.7e+36 * exp((-6.27) * logT - (56538.5109453233) * invT); + const amrex::Real qf = k_f * (sc[57]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[57] - g_RT[59])) * + (refCinv) * (sc[0] * sc[59]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[57] -= qdot; + wdot[59] += qdot; + } + + { + // reaction 433: C4H6 <=> H + N-C4H5 + const amrex::Real k_f = + 5.3e+44 * exp((-8.62) * logT - (62202.1038112889) * invT); + const amrex::Real qf = k_f * (sc[57]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[57] - g_RT[58])) * + (refCinv) * (sc[0] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[57] -= qdot; + wdot[58] += qdot; + } + + { + // reaction 434: C4H6 <=> C4H4 + H2 + const amrex::Real k_f = 2.5e+15 * exp(-(47654.0395525413) * invT); + const amrex::Real qf = k_f * (sc[57]); + const amrex::Real qr = k_f * exp(-(-g_RT[4] - g_RT[47] + g_RT[57])) * + (refCinv) * (sc[4] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[47] += qdot; + wdot[57] -= qdot; + } + + { + // reaction 435: CH3 + P-C3H4 <=> C4H6 + H + const amrex::Real k_f = + 89.4 * exp((1.14) * logT - (6230.07393099533) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[40]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[14] + g_RT[40] - g_RT[57])) * + (sc[0] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[14] -= qdot; + wdot[40] -= qdot; + wdot[57] += qdot; + } + + { + // reaction 436: A-C3H4 + CH3 <=> C4H6 + H + const amrex::Real k_f = + 283 * exp((1.06) * logT - (5616.68804054598) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[41]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[14] + g_RT[41] - g_RT[57])) * + (sc[0] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[14] -= qdot; + wdot[41] -= qdot; + wdot[57] += qdot; + } + + { + // reaction 437: C4H6 + H <=> H2 + N-C4H5 + const amrex::Real k_f = + 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[57]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[57] - g_RT[58])) * (sc[4] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[57] -= qdot; + wdot[58] += qdot; + } + + { + // reaction 438: C4H6 + H <=> H2 + I-C4H5 + const amrex::Real k_f = + 0.665 * exp((2.53) * logT - (4649.70186336898) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[57]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[57] - g_RT[59])) * (sc[4] * sc[59]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[57] -= qdot; + wdot[59] += qdot; + } + + { + // reaction 439: N-C4H5 + OH <=> C4H6 + O + const amrex::Real k_f = 220000; + const amrex::Real qf = k_f * (sc[3] * sc[58]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[57] + g_RT[58])) * (sc[2] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[57] += qdot; + wdot[58] -= qdot; + } + + { + // reaction 440: C4H6 + O <=> I-C4H5 + OH + const amrex::Real k_f = 7.5 * exp((1.9) * logT - (1882.25174544261) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[57]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[57] - g_RT[59])) * (sc[3] * sc[59]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[57] -= qdot; + wdot[59] += qdot; + } + + { + // reaction 441: C4H6 + OH <=> H2O + N-C4H5 + const amrex::Real k_f = 6.2 * exp((2) * logT - (1725.89729521042) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[57]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[57] - g_RT[58])) * (sc[5] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[57] -= qdot; + wdot[58] += qdot; + } + + { + // reaction 442: C4H6 + OH <=> H2O + I-C4H5 + const amrex::Real k_f = 3.1 * exp((2) * logT - (216.488841795848) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[57]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[57] - g_RT[59])) * (sc[5] * sc[59]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[57] -= qdot; + wdot[59] += qdot; + } + + { + // reaction 443: C4H6 + CH3 <=> CH4 + N-C4H5 + const amrex::Real k_f = 200000000 * exp(-(11490.7563091511) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[57]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[57] - g_RT[58])) * + (sc[25] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[57] -= qdot; + wdot[58] += qdot; + } + + { + // reaction 444: C4H6 + CH3 <=> CH4 + I-C4H5 + const amrex::Real k_f = 100000000 * exp(-(9963.30753826744) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[57]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[57] - g_RT[59])) * + (sc[25] * sc[59]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[57] -= qdot; + wdot[59] += qdot; + } + + { + // reaction 445: C2H3 + C4H6 <=> C2H4 + N-C4H5 + const amrex::Real k_f = 50000000 * exp(-(11490.7563091511) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[57]); + const amrex::Real qr = k_f * + exp(-(g_RT[27] - g_RT[28] + g_RT[57] - g_RT[58])) * + (sc[28] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[27] -= qdot; + wdot[28] += qdot; + wdot[57] -= qdot; + wdot[58] += qdot; + } + + { + // reaction 446: C2H3 + C4H6 <=> C2H4 + I-C4H5 + const amrex::Real k_f = 25000000 * exp(-(9963.30753826744) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[57]); + const amrex::Real qr = k_f * + exp(-(g_RT[27] - g_RT[28] + g_RT[57] - g_RT[59])) * + (sc[28] * sc[59]); + const amrex::Real qdot = qf - qr; + wdot[27] -= qdot; + wdot[28] += qdot; + wdot[57] -= qdot; + wdot[59] += qdot; + } + + { + // reaction 447: C4H6 + O => A-C3H5 + CO + H + const amrex::Real k_f = + 7660 * exp((0.88) * logT - (573.697192017329) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[57]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[45] += qdot; + wdot[57] -= qdot; + } + + { + // reaction 448: C4H6 + O <=> CH2O + P-C3H4 + const amrex::Real k_f = + 0.0715 * exp((2.47) * logT - (467.855630698622) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[57]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[15] - g_RT[40] + g_RT[57])) * + (sc[15] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[15] += qdot; + wdot[40] += qdot; + wdot[57] -= qdot; + } + + { + // reaction 449: C4H6 + O <=> A-C3H5 + HCO + const amrex::Real k_f = + 389 * exp((1.36) * logT - (446.207249735703) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[57]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] - g_RT[45] + g_RT[57])) * + (sc[10] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[45] += qdot; + wdot[57] -= qdot; + } + + { + // reaction 450: C4H6 + OH <=> A-C3H5 + CH2O + const amrex::Real k_f = + 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[57]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[15] - g_RT[45] + g_RT[57])) * + (sc[15] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[15] += qdot; + wdot[45] += qdot; + wdot[57] -= qdot; + } + + { + // reaction 451: C4H4 + H <=> N-C4H5 + const amrex::Real k_f = + 1.3e+45 * exp((-11.92) * logT - (8303.55807377705) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[47]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[47] - g_RT[58])) * (refC) * (sc[58]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[47] -= qdot; + wdot[58] += qdot; + } + + { + // reaction 452: C4H4 + H <=> I-C4H5 + const amrex::Real k_f = + 4.9e+45 * exp((-11.92) * logT - (8907.31742940955) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[47]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[47] - g_RT[59])) * (refC) * (sc[59]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[47] -= qdot; + wdot[59] += qdot; + } + + { + // reaction 453: N-C4H5 <=> I-C4H5 + const amrex::Real k_f = + 1.5e+67 * exp((-16.89) * logT - (29743.1846350537) * invT); + const amrex::Real qf = k_f * (sc[58]); + const amrex::Real qr = k_f * exp(-(g_RT[58] - g_RT[59])) * (sc[59]); + const amrex::Real qdot = qf - qr; + wdot[58] -= qdot; + wdot[59] += qdot; + } + + { + // reaction 454: H + N-C4H5 <=> H + I-C4H5 + const amrex::Real k_f = + 3.1e+20 * exp((-3.35) * logT - (8767.80564098185) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[58]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[58] - g_RT[59])) * (sc[0] * sc[59]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[58] -= qdot; + wdot[59] += qdot; + } + + { + // reaction 455: H + N-C4H5 <=> C4H4 + H2 + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[0] * sc[58]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[47] + g_RT[58])) * (sc[4] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[47] += qdot; + wdot[58] -= qdot; + } + + { + // reaction 456: N-C4H5 + OH <=> C4H4 + H2O + const amrex::Real k_f = 2000000; + const amrex::Real qf = k_f * (sc[3] * sc[58]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[47] + g_RT[58])) * (sc[5] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[47] += qdot; + wdot[58] -= qdot; + } + + { + // reaction 457: HCO + N-C4H5 <=> C4H6 + CO + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[10] * sc[58]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[57] + g_RT[58])) * + (sc[9] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[57] += qdot; + wdot[58] -= qdot; + } + + { + // reaction 458: H2O2 + N-C4H5 <=> C4H6 + HO2 + const amrex::Real k_f = 12100 * exp(-(-299.474302153705) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[58]); + const amrex::Real qr = + k_f * exp(-(-g_RT[7] + g_RT[8] - g_RT[57] + g_RT[58])) * (sc[7] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[7] += qdot; + wdot[8] -= qdot; + wdot[57] += qdot; + wdot[58] -= qdot; + } + + { + // reaction 459: HO2 + N-C4H5 <=> C4H6 + O2 + const amrex::Real k_f = 600000; + const amrex::Real qf = k_f * (sc[7] * sc[58]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[57] + g_RT[58])) * (sc[1] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= qdot; + wdot[57] += qdot; + wdot[58] -= qdot; + } + + { + // reaction 460: N-C4H5 + O <=> A-C3H5 + CO + const amrex::Real k_f = + 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[58]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[45] + g_RT[58])) * (sc[9] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[45] += qdot; + wdot[58] -= qdot; + } + + { + // reaction 461: N-C4H5 + O2 <=> C4H4 + HO2 + const amrex::Real k_f = + 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[58]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[47] + g_RT[58])) * (sc[7] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[47] += qdot; + wdot[58] -= qdot; + } + + { + // reaction 462: N-C4H5 + O2 => A-C3H5 + CO + O + const amrex::Real k_f = + 303000 * exp((0.29) * logT - (6.0134391563664) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[58]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[9] += qdot; + wdot[45] += qdot; + wdot[58] -= qdot; + } + + { + // reaction 463: N-C4H5 + O2 <=> C2H3CHO + HCO + const amrex::Real k_f = + 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[58]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[10] - g_RT[44] + g_RT[58])) * + (sc[10] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[10] += qdot; + wdot[44] += qdot; + wdot[58] -= qdot; + } + + { + // reaction 464: H + I-C4H5 <=> C4H4 + H2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[0] * sc[59]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[47] + g_RT[59])) * (sc[4] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[47] += qdot; + wdot[59] -= qdot; + } + + { + // reaction 465: H + I-C4H5 <=> C3H3 + CH3 + const amrex::Real k_f = 20000000 * exp(-(1006.67487560903) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[59]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[14] - g_RT[39] + g_RT[59])) * + (sc[14] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] += qdot; + wdot[39] += qdot; + wdot[59] -= qdot; + } + + { + // reaction 466: I-C4H5 + OH <=> C4H4 + H2O + const amrex::Real k_f = 4000000; + const amrex::Real qf = k_f * (sc[3] * sc[59]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[47] + g_RT[59])) * (sc[5] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[47] += qdot; + wdot[59] -= qdot; + } + + { + // reaction 467: HCO + I-C4H5 <=> C4H6 + CO + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[10] * sc[59]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] - g_RT[57] + g_RT[59])) * + (sc[9] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[57] += qdot; + wdot[59] -= qdot; + } + + { + // reaction 468: HO2 + I-C4H5 <=> C4H6 + O2 + const amrex::Real k_f = 600000; + const amrex::Real qf = k_f * (sc[7] * sc[59]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[7] - g_RT[57] + g_RT[59])) * (sc[1] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= qdot; + wdot[57] += qdot; + wdot[59] -= qdot; + } + + { + // reaction 469: H2O2 + I-C4H5 <=> C4H6 + HO2 + const amrex::Real k_f = 12100 * exp(-(-299.474302153705) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[59]); + const amrex::Real qr = + k_f * exp(-(-g_RT[7] + g_RT[8] - g_RT[57] + g_RT[59])) * (sc[7] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[7] += qdot; + wdot[8] -= qdot; + wdot[57] += qdot; + wdot[59] -= qdot; + } + + { + // reaction 470: I-C4H5 + O2 <=> CH2CHO + CH2CO + const amrex::Real k_f = 21600 * exp(-(1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[59]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[18] - g_RT[31] + g_RT[59])) * + (sc[18] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[18] += qdot; + wdot[31] += qdot; + wdot[59] -= qdot; + } + + { + // reaction 471: I-C4H5 + O <=> C3H3 + CH2O + const amrex::Real k_f = + 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[59]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[15] - g_RT[39] + g_RT[59])) * + (sc[15] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[15] += qdot; + wdot[39] += qdot; + wdot[59] -= qdot; + } + + { + // reaction 472: C2H3 + N-C4H5 <=> A1 + H2 + const amrex::Real k_f = + 1.84e-19 * exp((7.07) * logT - (-1817.30660255385) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[58]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[27] + g_RT[58] - g_RT[60])) * + (sc[4] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[27] -= qdot; + wdot[58] -= qdot; + wdot[60] += qdot; + } + + { + // reaction 473: N-C7H16 => C2H5 + C5H11 + const amrex::Real k_f = + 8.1e+77 * exp((-17.62) * logT - (60586.8537965557) * invT); + const amrex::Real qf = k_f * (sc[61]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[29] += qdot; + wdot[61] -= qdot; + wdot[62] += qdot; + } + + { + // reaction 474: N-C7H16 => N-C3H7 + P-C4H9 + const amrex::Real k_f = + 1.42e+78 * exp((-17.71) * logT - (60738.3974954627) * invT); + const amrex::Real qf = k_f * (sc[61]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[35] += qdot; + wdot[61] -= qdot; + wdot[63] += qdot; + } + + { + // reaction 475: H + N-C7H16 => C7H15 + H2 + const amrex::Real k_f = + 1.75 * exp((2.6) * logT - (2194.95561374032) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[61]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[61] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 476: N-C7H16 + O => C7H15 + OH + const amrex::Real k_f = + 0.172 * exp((2.81) * logT - (1137.76784921781) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[61]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[61] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 477: N-C7H16 + OH => C7H15 + H2O + const amrex::Real k_f = 740 * exp((1.5) * logT - (129.895317944172) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[61]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[61] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 478: N-C7H16 + O2 => C7H15 + HO2 + const amrex::Real k_f = + 28900000 * exp((0.2) * logT - (25216.1569304746) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[61]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[61] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 479: HO2 + N-C7H16 => C7H15 + H2O2 + const amrex::Real k_f = + 7570000 * exp((0.21) * logT - (8873.6421701339) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[61]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[61] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 480: C7H15 + H => N-C7H16 + const amrex::Real k_f = + 1.21e+75 * exp((-19.78) * logT - (19636.7572448647) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[64]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[61] += qdot; + wdot[64] -= qdot; + } + + { + // reaction 481: C7H15 + HO2 => N-C7H16 + O2 + const amrex::Real k_f = + 116 * exp((0.98) * logT - (-769.740340681532) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[64]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= qdot; + wdot[61] += qdot; + wdot[64] -= qdot; + } + + { + // reaction 482: C7H15 => C2H4 + C5H11 + const amrex::Real k_f = + 1890000000000 * exp((0.02) * logT - (13981.583193718) * invT); + const amrex::Real qf = k_f * (sc[64]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[28] += qdot; + wdot[62] += qdot; + wdot[64] -= qdot; + } + + { + // reaction 483: C7H15 => C3H6 + P-C4H9 + const amrex::Real k_f = + 7.73e+18 * exp((-1.75) * logT - (16089.9452836066) * invT); + const amrex::Real qf = k_f * (sc[64]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[38] += qdot; + wdot[63] += qdot; + wdot[64] -= qdot; + } + + { + // reaction 484: C7H15 => N-C3H7 + P-C4H8 + const amrex::Real k_f = + 2.53e+18 * exp((-1.65) * logT - (15943.2123360246) * invT); + const amrex::Real qf = k_f * (sc[64]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[35] += qdot; + wdot[64] -= qdot; + wdot[65] += qdot; + } + + { + // reaction 485: C7H15 => C2H5 + C5H10 + const amrex::Real k_f = + 2.49e+16 * exp((-1.18) * logT - (14853.5520000577) * invT); + const amrex::Real qf = k_f * (sc[64]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[29] += qdot; + wdot[64] -= qdot; + wdot[66] += qdot; + } + + { + // reaction 486: C7H15 => C7H14 + H + const amrex::Real k_f = + 1.41e+15 * exp((-0.53) * logT - (18824.9228300886) * invT); + const amrex::Real qf = k_f * (sc[64]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[64] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 487: C7H14 + H => C7H15 + const amrex::Real k_f = + 666000 * exp((0.45) * logT - (1013.89100259667) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[67]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[64] += qdot; + wdot[67] -= qdot; + } + + { + // reaction 488: C7H15 + HO2 => C7H15O + OH + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[64]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[64] -= qdot; + wdot[68] += qdot; + } + + { + // reaction 489: C7H15 + CH3O2 => C7H15O + CH3O + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[64]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[24] += qdot; + wdot[26] -= qdot; + wdot[64] -= qdot; + wdot[68] += qdot; + } + + { + // reaction 490: C7H15O => C3H7CHO + N-C3H7 + const amrex::Real k_f = + 6.18e+16 * exp((-1.36) * logT - (9318.64673203833) * invT); + const amrex::Real qf = k_f * (sc[68]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[35] += qdot; + wdot[68] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 491: C7H15O => C2H5 + HCO + P-C4H9 + const amrex::Real k_f = + 2.23e+15 * exp((-0.7) * logT - (9363.1512139621) * invT); + const amrex::Real qf = k_f * (sc[68]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[29] += qdot; + wdot[63] += qdot; + wdot[68] -= qdot; + } + + { + // reaction 492: C7H15O => C5H11 + CH3CHO + const amrex::Real k_f = + 8.92e+19 * exp((-2.03) * logT - (10569.4722695625) * invT); + const amrex::Real qf = k_f * (sc[68]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[32] += qdot; + wdot[62] += qdot; + wdot[68] -= qdot; + } + + { + // reaction 493: C7H14 => C4H7 + N-C3H7 + const amrex::Real k_f = + 1.19e+22 * exp((-1.87) * logT - (37044.8785845468) * invT); + const amrex::Real qf = k_f * (sc[67]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[35] += qdot; + wdot[67] -= qdot; + wdot[70] += qdot; + } + + { + // reaction 494: C7H14 => A-C3H5 + P-C4H9 + const amrex::Real k_f = + 1080 * exp((3.77) * logT - (33487.2424328072) * invT); + const amrex::Real qf = k_f * (sc[67]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[45] += qdot; + wdot[63] += qdot; + wdot[67] -= qdot; + } + + { + // reaction 495: C7H14 + H <=> C7H13 + H2 + const amrex::Real k_f = 37000000 * exp(-(1962.83183013792) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[67]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[67] - g_RT[71])) * (sc[4] * sc[71]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[67] -= qdot; + wdot[71] += qdot; + } + + { + // reaction 496: C7H14 + OH => C7H13 + H2O + const amrex::Real k_f = 30000000 * exp(-(619.399329605713) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[67]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[67] -= qdot; + wdot[71] += qdot; + } + + { + // reaction 497: C7H14 + OH => C5H11 + CH3CHO + const amrex::Real k_f = + 9.87e+16 * exp((-3.62) * logT - (1461.30094016364) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[67]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[32] += qdot; + wdot[62] += qdot; + wdot[67] -= qdot; + } + + { + // reaction 498: C7H14 + OH => C2H5 + HCO + P-C4H9 + const amrex::Real k_f = + 20700000000 * exp((-1.65) * logT - (-917.670943928145) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[67]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[29] += qdot; + wdot[63] += qdot; + wdot[67] -= qdot; + } + + { + // reaction 499: C7H13 => A-C3H5 + P-C4H8 + const amrex::Real k_f = 25000000000000 * exp(-(22644.7499612124) * invT); + const amrex::Real qf = k_f * (sc[71]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[45] += qdot; + wdot[65] += qdot; + wdot[71] -= qdot; + } + + { + // reaction 500: C7H13 => C3H6 + C4H7 + const amrex::Real k_f = 25000000000000 * exp(-(22644.7499612124) * invT); + const amrex::Real qf = k_f * (sc[71]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[38] += qdot; + wdot[70] += qdot; + wdot[71] -= qdot; + } + + { + // reaction 501: C5H11 => C2H4 + N-C3H7 + const amrex::Real k_f = + 7.46e+21 * exp((-2.61) * logT - (16116.4044158946) * invT); + const amrex::Real qf = k_f * (sc[62]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[28] += qdot; + wdot[35] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 502: C5H11 => C5H10 + H + const amrex::Real k_f = + 846000000000000 * exp((-0.47) * logT - (18929.5566714094) * invT); + const amrex::Real qf = k_f * (sc[62]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[62] -= qdot; + wdot[66] += qdot; + } + + { + // reaction 503: C5H10 + H => C5H11 + const amrex::Real k_f = + 7100000 * exp((0.12) * logT - (734.862393574606) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[62] += qdot; + wdot[66] -= qdot; + } + + { + // reaction 504: C5H11 => C2H5 + C3H6 + const amrex::Real k_f = + 3.15e-19 * exp((8.84) * logT - (3575.67646920865) * invT); + const amrex::Real qf = k_f * (sc[62]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[29] += qdot; + wdot[38] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 505: C5H10 => A-C3H5 + C2H5 + const amrex::Real k_f = + 9.17e+20 * exp((-1.63) * logT - (37232.5029183921) * invT); + const amrex::Real qf = k_f * (sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[29] += qdot; + wdot[45] += qdot; + wdot[66] -= qdot; + } + + { + // reaction 506: C5H10 + H => C5H9 + H2 + const amrex::Real k_f = 28000000 * exp(-(2013.34975121805) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[66] -= qdot; + wdot[72] += qdot; + } + + { + // reaction 507: C5H10 + O => C5H9 + OH + const amrex::Real k_f = + 0.254 * exp((2.56) * logT - (-568.886440692236) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[66] -= qdot; + wdot[72] += qdot; + } + + { + // reaction 508: C5H10 + OH => C5H9 + H2O + const amrex::Real k_f = 5.12 * exp((2) * logT - (-150.341011075818) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[66] -= qdot; + wdot[72] += qdot; + } + + { + // reaction 509: C5H9 => A-C3H5 + C2H4 + const amrex::Real k_f = 25000000000000 * exp(-(22644.7499612124) * invT); + const amrex::Real qf = k_f * (sc[72]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[28] += qdot; + wdot[45] += qdot; + wdot[72] -= qdot; + } + + { + // reaction 510: C5H9 => C4H6 + CH3 + const amrex::Real k_f = + 1.34e+15 * exp((-0.52) * logT - (19283.156958137) * invT); + const amrex::Real qf = k_f * (sc[72]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[57] += qdot; + wdot[72] -= qdot; + } + + { + // reaction 511: P-C4H9 => H + P-C4H8 + const amrex::Real k_f = + 8.61e+17 * exp((-1.4) * logT - (19580.2258846282) * invT); + const amrex::Real qf = k_f * (sc[63]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[63] -= qdot; + wdot[65] += qdot; + } + + { + // reaction 512: H + P-C4H8 => P-C4H9 + const amrex::Real k_f = + 7680000 * exp((0.11) * logT - (744.483896224792) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[63] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 513: P-C4H9 => C2H4 + C2H5 + const amrex::Real k_f = + 839000000000000 * exp((-0.64) * logT - (13538.9840074761) * invT); + const amrex::Real qf = k_f * (sc[63]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[28] += qdot; + wdot[29] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 514: P-C4H9 => C3H6 + CH3 + const amrex::Real k_f = + 1e+31 * exp((-5.43) * logT - (21390.3163601944) * invT); + const amrex::Real qf = k_f * (sc[63]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[38] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 515: P-C4H8 => A-C3H5 + CH3 + const amrex::Real k_f = 5e+15 * exp(-(35727.9001841359) * invT); + const amrex::Real qf = k_f * (sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[45] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 516: H + P-C4H8 => C4H7 + H2 + const amrex::Real k_f = 50000000 * exp(-(1962.83183013792) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[65] -= qdot; + wdot[70] += qdot; + } + + { + // reaction 517: OH + P-C4H8 => C4H7 + H2O + const amrex::Real k_f = 22500000 * exp(-(1116.11946825489) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[65] -= qdot; + wdot[70] += qdot; + } + + { + // reaction 518: O2 + P-C4H8 => C4H7 + HO2 + const amrex::Real k_f = 27000000 * exp(-(16706.9392375498) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[65] -= qdot; + wdot[70] += qdot; + } + + { + // reaction 519: HO2 + P-C4H8 => C4H7 + H2O2 + const amrex::Real k_f = 1400000 * exp(-(7497.73709815732) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[65] -= qdot; + wdot[70] += qdot; + } + + { + // reaction 520: CH3 + P-C4H8 => C4H7 + CH4 + const amrex::Real k_f = 100000 * exp(-(3673.09921570844) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[65] -= qdot; + wdot[70] += qdot; + } + + { + // reaction 521: C4H7 + H => P-C4H8 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[0] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[65] += qdot; + wdot[70] -= qdot; + } + + { + // reaction 522: C4H7 + HO2 => O2 + P-C4H8 + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[7] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= qdot; + wdot[65] += qdot; + wdot[70] -= qdot; + } + + { + // reaction 523: O + P-C4H8 => C2H4 + CH3CHO + const amrex::Real k_f = 13000000 * exp(-(428.166932266604) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[28] += qdot; + wdot[32] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 524: O + P-C4H8 => C2H5 + CH3 + CO + const amrex::Real k_f = 13000000 * exp(-(428.166932266604) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[29] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 525: O + P-C4H8 => C3H6 + CH2O + const amrex::Real k_f = + 0.723 * exp((2.34) * logT - (-527.995054428944) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[15] += qdot; + wdot[38] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 526: O + P-C4H8 => C2H5 + HCO + T-CH2 + const amrex::Real k_f = 13000000 * exp(-(428.166932266604) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[13] += qdot; + wdot[29] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 527: OH + P-C4H8 => CH2O + N-C3H7 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[3] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[15] += qdot; + wdot[35] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 528: OH + P-C4H8 => C2H6 + CH3 + CO + const amrex::Real k_f = 500000; + const amrex::Real qf = k_f * (sc[3] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[36] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 529: OH + P-C4H8 => C2H5 + CH3 + HCO + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[3] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[14] += qdot; + wdot[29] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 530: OH + P-C4H8 => C2H5 + CH3CHO + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[3] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[29] += qdot; + wdot[32] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 531: C3H7CHO + H => CO + H2 + N-C3H7 + const amrex::Real k_f = 40000000 * exp(-(2113.17284121373) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[69]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[9] += qdot; + wdot[35] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 532: C3H7CHO + OH => CO + H2O + N-C3H7 + const amrex::Real k_f = + 26900 * exp((0.76) * logT - (-170.786704207464) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[69]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[35] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 533: C3H7CHO + O2 => CO + HO2 + N-C3H7 + const amrex::Real k_f = + 20000000 * exp((0.5) * logT - (21236.3672856248) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[69]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[9] += qdot; + wdot[35] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 534: C3H7CHO + CH3 => CH4 + CO + N-C3H7 + const amrex::Real k_f = 1700000 * exp(-(4246.79137555911) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[69]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[35] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 535: C3H7CHO + HO2 => CO + H2O2 + N-C3H7 + const amrex::Real k_f = 2800000 * exp(-(6843.45982144468) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[69]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[9] += qdot; + wdot[35] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 536: C4H7 <=> C4H6 + H + const amrex::Real k_f = + 5.01e+31 * exp((-5.9) * logT - (19518.8888052333) * invT); + const amrex::Real qf = k_f * (sc[70]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[57] + g_RT[70])) * + (refCinv) * (sc[0] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[57] += qdot; + wdot[70] -= qdot; + } + + { + // reaction 537: C2H3 + C2H4 <=> C4H7 + const amrex::Real k_f = + 1.88 * exp((1.84) * logT - (1539.4756491964) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[28]); + const amrex::Real qr = + k_f * exp(-(g_RT[27] + g_RT[28] - g_RT[70])) * (refC) * (sc[70]); + const amrex::Real qdot = qf - qr; + wdot[27] -= qdot; + wdot[28] -= qdot; + wdot[70] += qdot; + } + + { + // reaction 538: C4H7 + H => C4H6 + H2 + const amrex::Real k_f = 31600000; + const amrex::Real qf = k_f * (sc[0] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[57] += qdot; + wdot[70] -= qdot; + } + + { + // reaction 539: C4H7 + O2 => C4H6 + HO2 + const amrex::Real k_f = 1000; + const amrex::Real qf = k_f * (sc[1] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[57] += qdot; + wdot[70] -= qdot; + } + + { + // reaction 540: C4H7 + CH3 => C4H6 + CH4 + const amrex::Real k_f = 8000000; + const amrex::Real qf = k_f * (sc[14] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[57] += qdot; + wdot[70] -= qdot; + } + + { + // reaction 541: C2H5 + C4H7 => C2H6 + C4H6 + const amrex::Real k_f = 3980000; + const amrex::Real qf = k_f * (sc[29] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[36] += qdot; + wdot[57] += qdot; + wdot[70] -= qdot; + } + + { + // reaction 542: A-C3H5 + C4H7 => C3H6 + C4H6 + const amrex::Real k_f = 6310000; + const amrex::Real qf = k_f * (sc[45] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[38] += qdot; + wdot[45] -= qdot; + wdot[57] += qdot; + wdot[70] -= qdot; + } + + { + // reaction 543: C4H7 + HO2 => C4H7O + OH + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[70] -= qdot; + wdot[73] += qdot; + } + + { + // reaction 544: C4H7 + CH3O2 => C4H7O + CH3O + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[24] += qdot; + wdot[26] -= qdot; + wdot[70] -= qdot; + wdot[73] += qdot; + } + + { + // reaction 545: C4H7O => C2H3 + CH3CHO + const amrex::Real k_f = 794000000000000 * exp(-(9561.59973828885) * invT); + const amrex::Real qf = k_f * (sc[73]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[32] += qdot; + wdot[73] -= qdot; + } + + { + // reaction 546: C4H7O => C2H3CHO + CH3 + const amrex::Real k_f = 794000000000000 * exp(-(9561.59973828885) * invT); + const amrex::Real qf = k_f * (sc[73]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[44] += qdot; + wdot[73] -= qdot; + } + + { + // reaction 547: HO2 + N-C3H7 => N-C3H7O + OH + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[35]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[35] -= qdot; + wdot[74] += qdot; + } + + { + // reaction 548: CH3O2 + N-C3H7 => CH3O + N-C3H7O + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[35]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[24] += qdot; + wdot[26] -= qdot; + wdot[35] -= qdot; + wdot[74] += qdot; + } + + { + // reaction 549: N-C3H7O => C2H5 + CH2O + const amrex::Real k_f = + 1.39e+16 * exp((-0.87) * logT - (9948.8702521255) * invT); + const amrex::Real qf = k_f * (sc[74]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[29] += qdot; + wdot[74] -= qdot; + } + + { + // reaction 550: N-C3H7O => C2H5 + H + HCO + const amrex::Real k_f = 251000000000000 * exp(-(11775.7983573295) * invT); + const amrex::Real qf = k_f * (sc[74]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[10] += qdot; + wdot[29] += qdot; + wdot[74] -= qdot; + } + + { + // reaction 551: C4H6 + O => C2H4 + CH2CO + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[2] * sc[57]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[18] += qdot; + wdot[28] += qdot; + wdot[57] -= qdot; + } + + { + // reaction 552: C4H6 + OH => C2H5 + CH2CO + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[3] * sc[57]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[18] += qdot; + wdot[29] += qdot; + wdot[57] -= qdot; + } + + { + // reaction 553: C4H6 + OH => C2H3 + CH3CHO + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[3] * sc[57]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[27] += qdot; + wdot[32] += qdot; + wdot[57] -= qdot; + } + + { + // reaction 554: I-C8H18 => CH3 + Y-C7H15 + const amrex::Real k_f = + 1.02e+49 * exp((-9.38) * logT - (48601.7827244179) * invT); + const amrex::Real qf = k_f * (sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[75] -= qdot; + wdot[76] += qdot; + } + + { + // reaction 555: I-C8H18 => CH3 + I-C3H7 + I-C4H8 + const amrex::Real k_f = + 5.75e+49 * exp((-9.66) * logT - (49335.4373979946) * invT); + const amrex::Real qf = k_f * (sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[75] -= qdot; + wdot[77] += qdot; + wdot[78] += qdot; + } + + { + // reaction 556: I-C8H18 => 2 T-C4H9 + const amrex::Real k_f = + 1.94e+57 * exp((-11.84) * logT - (49808.108812185) * invT); + const amrex::Real qf = k_f * (sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[75] -= qdot; + wdot[79] += 2.000000 * qdot; + } + + { + // reaction 557: H + I-C8H18 => C-C8H17 + H2 + const amrex::Real k_f = + 5.15e-05 * exp((3.92) * logT - (1221.9610295736) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[75] -= qdot; + wdot[80] += qdot; + } + + { + // reaction 558: I-C8H18 + O => C-C8H17 + OH + const amrex::Real k_f = + 0.0125 * exp((3.07) * logT - (699.979414301023) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[75] -= qdot; + wdot[80] += qdot; + } + + { + // reaction 559: I-C8H18 + OH => C-C8H17 + H2O + const amrex::Real k_f = + 10.3 * exp((1.99) * logT - (-143.124884088178) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[75] -= qdot; + wdot[80] += qdot; + } + + { + // reaction 560: I-C8H18 + O2 => C-C8H17 + HO2 + const amrex::Real k_f = + 103000 * exp((0.84) * logT - (23608.1280748956) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[75] -= qdot; + wdot[80] += qdot; + } + + { + // reaction 561: CH3 + I-C8H18 => C-C8H17 + CH4 + const amrex::Real k_f = + 1.14e-24 * exp((9.25) * logT - (-1069.21464283524) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[75] -= qdot; + wdot[80] += qdot; + } + + { + // reaction 562: HO2 + I-C8H18 => C-C8H17 + H2O2 + const amrex::Real k_f = + 98500 * exp((0.73) * logT - (8526.06035472926) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[75] -= qdot; + wdot[80] += qdot; + } + + { + // reaction 563: CH3O2 + I-C8H18 => C-C8H17 + CH3O + OH + const amrex::Real k_f = + 49300 * exp((0.73) * logT - (8526.06035472926) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[24] += qdot; + wdot[26] -= qdot; + wdot[75] -= qdot; + wdot[80] += qdot; + } + + { + // reaction 564: C-C8H17 => I-C4H8 + T-C4H9 + const amrex::Real k_f = + 4.28e+22 * exp((-2.81) * logT - (15358.6909535258) * invT); + const amrex::Real qf = k_f * (sc[80]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[77] += qdot; + wdot[79] += qdot; + wdot[80] -= qdot; + } + + { + // reaction 565: C-C8H17 => CH3 + Y-C7H14 + const amrex::Real k_f = + 2.55e+39 * exp((-7.47) * logT - (22789.0775331318) * invT); + const amrex::Real qf = k_f * (sc[80]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[80] -= qdot; + wdot[81] += qdot; + } + + { + // reaction 566: C-C8H17 => C3H6 + CH3 + I-C4H8 + const amrex::Real k_f = + 4.22e+24 * exp((-3.34) * logT - (19082.3030581477) * invT); + const amrex::Real qf = k_f * (sc[80]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[38] += qdot; + wdot[77] += qdot; + wdot[80] -= qdot; + } + + { + // reaction 567: C-C8H17 + HO2 => D-C8H17O + OH + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[80]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[80] -= qdot; + wdot[82] += qdot; + } + + { + // reaction 568: C-C8H17 + CH3O2 => CH3O + D-C8H17O + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[80]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[24] += qdot; + wdot[26] -= qdot; + wdot[80] -= qdot; + wdot[82] += qdot; + } + + { + // reaction 569: D-C8H17O => CH3 + CH3COCH3 + I-C4H8 + const amrex::Real k_f = + 1.33e+23 * exp((-2.98) * logT - (7750.30657489137) * invT); + const amrex::Real qf = k_f * (sc[82]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[77] += qdot; + wdot[82] -= qdot; + wdot[83] += qdot; + } + + { + // reaction 570: D-C8H17O => HCO + I-C3H7 + T-C4H9 + const amrex::Real k_f = + 7.95e+33 * exp((-6) * logT - (11734.9069710662) * invT); + const amrex::Real qf = k_f * (sc[82]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[78] += qdot; + wdot[79] += qdot; + wdot[82] -= qdot; + } + + { + // reaction 571: D-C8H17O => CH2O + Y-C7H15 + const amrex::Real k_f = + 2.69e+20 * exp((-2.08) * logT - (7575.91180719008) * invT); + const amrex::Real qf = k_f * (sc[82]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[76] += qdot; + wdot[82] -= qdot; + } + + { + // reaction 572: H + Y-C7H14 => Y-C7H15 + const amrex::Real k_f = + 79200000000 * exp((-1.01) * logT - (1921.94044387462) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[81]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[76] += qdot; + wdot[81] -= qdot; + } + + { + // reaction 573: Y-C7H15 => H + Y-C7H14 + const amrex::Real k_f = + 1.83e+17 * exp((-0.9) * logT - (19930.218107862) * invT); + const amrex::Real qf = k_f * (sc[76]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[76] -= qdot; + wdot[81] += qdot; + } + + { + // reaction 574: Y-C7H15 => I-C3H7 + I-C4H8 + const amrex::Real k_f = + 1.94e+18 * exp((-1.49) * logT - (16449.553977324) * invT); + const amrex::Real qf = k_f * (sc[76]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[76] -= qdot; + wdot[77] += qdot; + wdot[78] += qdot; + } + + { + // reaction 575: Y-C7H15 => C3H6 + T-C4H9 + const amrex::Real k_f = + 1.12e-44 * exp((15.73) * logT - (-7888.62070765445) * invT); + const amrex::Real qf = k_f * (sc[76]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[38] += qdot; + wdot[76] -= qdot; + wdot[79] += qdot; + } + + { + // reaction 576: Y-C7H14 => I-C3H7 + I-C4H7 + const amrex::Real k_f = + 6.53e+59 * exp((-12.99) * logT - (47470.0232821898) * invT); + const amrex::Real qf = k_f * (sc[81]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[78] += qdot; + wdot[81] -= qdot; + wdot[84] += qdot; + } + + { + // reaction 577: Y-C7H14 => A-C3H5 + T-C4H9 + const amrex::Real k_f = + 2.09e+65 * exp((-14.94) * logT - (46246.8645969516) * invT); + const amrex::Real qf = k_f * (sc[81]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[45] += qdot; + wdot[79] += qdot; + wdot[81] -= qdot; + } + + { + // reaction 578: H + Y-C7H14 => H2 + X-C7H13 + const amrex::Real k_f = + 2.38e-19 * exp((7.67) * logT - (-5730.94338451695) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[81]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[81] -= qdot; + wdot[85] += qdot; + } + + { + // reaction 579: H2 + X-C7H13 => H + Y-C7H14 + const amrex::Real k_f = + 3.93 * exp((2.36) * logT - (11099.872699654) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[85]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[81] += qdot; + wdot[85] -= qdot; + } + + { + // reaction 580: OH + Y-C7H14 => H2O + X-C7H13 + const amrex::Real k_f = + 7.76e-15 * exp((6.18) * logT - (-4970.82957865226) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[81]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[81] -= qdot; + wdot[85] += qdot; + } + + { + // reaction 581: H2O + X-C7H13 => OH + Y-C7H14 + const amrex::Real k_f = + 0.192 * exp((2.76) * logT - (19162.883142843) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[85]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[5] -= qdot; + wdot[81] += qdot; + wdot[85] -= qdot; + } + + { + // reaction 582: HO2 + X-C7H13 => I-C3H5CHO + I-C3H7 + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[7] * sc[85]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[78] += qdot; + wdot[85] -= qdot; + wdot[86] += qdot; + } + + { + // reaction 583: T-C4H9O => H + HCO + I-C3H7 + const amrex::Real k_f = + 1.78e+39 * exp((-7.3) * logT - (18768.3965020188) * invT); + const amrex::Real qf = k_f * (sc[87]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[10] += qdot; + wdot[78] += qdot; + wdot[87] -= qdot; + } + + { + // reaction 584: T-C4H9O => CH2O + I-C3H7 + const amrex::Real k_f = + 7.25e+39 * exp((-7.59) * logT - (16841.6402746524) * invT); + const amrex::Real qf = k_f * (sc[87]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[78] += qdot; + wdot[87] -= qdot; + } + + { + // reaction 585: T-C4H9O => CH3 + CH3COCH3 + const amrex::Real k_f = + 30900000000000 * exp((0.03) * logT - (7080.39435637217) * invT); + const amrex::Real qf = k_f * (sc[87]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[83] += qdot; + wdot[87] -= qdot; + } + + { + // reaction 586: T-C4H9 => C3H6 + CH3 + const amrex::Real k_f = + 1.34e+71 * exp((-17.29) * logT - (31660.3143276032) * invT); + const amrex::Real qf = k_f * (sc[79]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[38] += qdot; + wdot[79] -= qdot; + } + + { + // reaction 587: T-C4H9 => H + I-C4H8 + const amrex::Real k_f = + 7.84e+45 * exp((-9.64) * logT - (27231.9120573552) * invT); + const amrex::Real qf = k_f * (sc[79]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[77] += qdot; + wdot[79] -= qdot; + } + + { + // reaction 588: H + I-C4H8 => T-C4H9 + const amrex::Real k_f = + 2.14e+35 * exp((-8.43) * logT - (7281.24825636147) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[77] -= qdot; + wdot[79] += qdot; + } + + { + // reaction 589: HO2 + T-C4H9 => OH + T-C4H9O + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[79]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[79] -= qdot; + wdot[87] += qdot; + } + + { + // reaction 590: CH3O2 + T-C4H9 => CH3O + T-C4H9O + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[79]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[24] += qdot; + wdot[26] -= qdot; + wdot[79] -= qdot; + wdot[87] += qdot; + } + + { + // reaction 591: I-C4H8 => CH3 + T-C3H5 + const amrex::Real k_f = + 1.92e+66 * exp((-14.22) * logT - (64462.004567918) * invT); + const amrex::Real qf = k_f * (sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[52] += qdot; + wdot[77] -= qdot; + } + + { + // reaction 592: I-C4H8 <=> H + I-C4H7 + const amrex::Real k_f = + 3.07e+55 * exp((-11.49) * logT - (57517.5189686464) * invT); + const amrex::Real qf = k_f * (sc[77]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[77] - g_RT[84])) * + (refCinv) * (sc[0] * sc[84]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[77] -= qdot; + wdot[84] += qdot; + } + + { + // reaction 593: H + I-C4H8 => C3H6 + CH3 + const amrex::Real k_f = + 5.68e+27 * exp((-5.72) * logT - (10064.3333160944) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] += qdot; + wdot[38] += qdot; + wdot[77] -= qdot; + } + + { + // reaction 594: H + I-C4H8 <=> H2 + I-C4H7 + const amrex::Real k_f = + 0.34 * exp((2.5) * logT - (1254.43360101798) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[77]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[77] - g_RT[84])) * (sc[4] * sc[84]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[77] -= qdot; + wdot[84] += qdot; + } + + { + // reaction 595: I-C4H8 + O => I-C4H7 + OH + const amrex::Real k_f = + 121000 * exp((0.7) * logT - (3841.4755120867) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[77] -= qdot; + wdot[84] += qdot; + } + + { + // reaction 596: I-C4H8 + OH => H2O + I-C4H7 + const amrex::Real k_f = 5.2 * exp((2) * logT - (-150.341011075818) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[77] -= qdot; + wdot[84] += qdot; + } + + { + // reaction 597: CH3 + I-C4H8 => CH4 + I-C4H7 + const amrex::Real k_f = + 4.42e-06 * exp((3.5) * logT - (2855.25136177598) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[77] -= qdot; + wdot[84] += qdot; + } + + { + // reaction 598: HO2 + I-C4H8 => H2O2 + I-C4H7 + const amrex::Real k_f = + 0.0193 * exp((2.6) * logT - (6999.8092395102) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[77] -= qdot; + wdot[84] += qdot; + } + + { + // reaction 599: CH3O2 + I-C4H8 => CH3O + I-C4H7 + OH + const amrex::Real k_f = + 0.0193 * exp((2.6) * logT - (6999.8092395102) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[24] += qdot; + wdot[26] -= qdot; + wdot[77] -= qdot; + wdot[84] += qdot; + } + + { + // reaction 600: I-C4H8 + O => HCO + I-C3H7 + const amrex::Real k_f = + 15.8 * exp((1.76) * logT - (-612.183202618074) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[77] -= qdot; + wdot[78] += qdot; + } + + { + // reaction 601: I-C4H8 + O => CH2CO + 2 CH3 + const amrex::Real k_f = + 33.3 * exp((1.76) * logT - (38.486010600745) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += 2.000000 * qdot; + wdot[18] += qdot; + wdot[77] -= qdot; + } + + { + // reaction 602: I-C4H7O => CH2O + T-C3H5 + const amrex::Real k_f = + 1.01e+18 * exp((-1.45) * logT - (15519.8561550831) * invT); + const amrex::Real qf = k_f * (sc[88]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[52] += qdot; + wdot[88] -= qdot; + } + + { + // reaction 603: I-C4H7O => H + I-C3H5CHO + const amrex::Real k_f = 50000000000000 * exp(-(14643.0765974182) * invT); + const amrex::Real qf = k_f * (sc[88]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[86] += qdot; + wdot[88] -= qdot; + } + + { + // reaction 604: I-C4H7O + O2 => HO2 + I-C3H5CHO + const amrex::Real k_f = 30000 * exp(-(829.874732245195) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[88]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[86] += qdot; + wdot[88] -= qdot; + } + + { + // reaction 605: I-C4H7 => A-C3H4 + CH3 + const amrex::Real k_f = + 1.23e+47 * exp((-9.74) * logT - (37368.4066433259) * invT); + const amrex::Real qf = k_f * (sc[84]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[41] += qdot; + wdot[84] -= qdot; + } + + { + // reaction 606: HO2 + I-C4H7 => I-C4H7O + OH + const amrex::Real k_f = 31000000; + const amrex::Real qf = k_f * (sc[7] * sc[84]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[84] -= qdot; + wdot[88] += qdot; + } + + { + // reaction 607: I-C4H7 + O => I-C4H7O + const amrex::Real k_f = 60300000; + const amrex::Real qf = k_f * (sc[2] * sc[84]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[84] -= qdot; + wdot[88] += qdot; + } + + { + // reaction 608: I-C4H7 + O2 => I-C3H5CHO + OH + const amrex::Real k_f = + 24700000 * exp((-0.45) * logT - (11584.5659599904) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[84]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[84] -= qdot; + wdot[86] += qdot; + } + + { + // reaction 609: I-C4H7 + O2 => CH2CO + CH2O + CH3 + const amrex::Real k_f = + 7140000000 * exp((-1.21) * logT - (10592.3283705233) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[84]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[15] += qdot; + wdot[18] += qdot; + wdot[84] -= qdot; + } + + { + // reaction 610: I-C4H7 + O2 => A-C3H4 + CH2O + OH + const amrex::Real k_f = + 7.29e+23 * exp((-5.71) * logT - (10794.3799261772) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[84]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[15] += qdot; + wdot[41] += qdot; + wdot[84] -= qdot; + } + + { + // reaction 611: CH3O2 + I-C4H7 => CH3O + I-C4H7O + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[84]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[24] += qdot; + wdot[26] -= qdot; + wdot[84] -= qdot; + wdot[88] += qdot; + } + + { + // reaction 612: H + I-C3H5CHO => CO + H2 + T-C3H5 + const amrex::Real k_f = 2600000 * exp(-(1308.55455342528) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[86]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[9] += qdot; + wdot[52] += qdot; + wdot[86] -= qdot; + } + + { + // reaction 613: I-C3H5CHO + O => CO + OH + T-C3H5 + const amrex::Real k_f = 7180000 * exp(-(698.77672646975) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[86]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[52] += qdot; + wdot[86] -= qdot; + } + + { + // reaction 614: I-C3H5CHO + OH => CO + H2O + T-C3H5 + const amrex::Real k_f = + 26900 * exp((0.76) * logT - (-170.786704207464) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[86]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[52] += qdot; + wdot[86] -= qdot; + } + + { + // reaction 615: HO2 + I-C3H5CHO => CO + H2O2 + T-C3H5 + const amrex::Real k_f = 1000000 * exp(-(5997.95014739293) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[86]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[9] += qdot; + wdot[52] += qdot; + wdot[86] -= qdot; + } + + { + // reaction 616: CH3 + I-C3H5CHO => CH4 + CO + T-C3H5 + const amrex::Real k_f = 3980000 * exp(-(4377.88938133456) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[86]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[52] += qdot; + wdot[86] -= qdot; + } + + { + // reaction 617: I-C3H7 => C2H4 + CH3 + const amrex::Real k_f = + 9.77e-09 * exp((5.36) * logT - (8569.3571166551) * invT); + const amrex::Real qf = k_f * (sc[78]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[28] += qdot; + wdot[78] -= qdot; + } + + { + // reaction 618: I-C3H7 => C3H6 + H + const amrex::Real k_f = + 9.88e+18 * exp((-1.59) * logT - (20304.2640877213) * invT); + const amrex::Real qf = k_f * (sc[78]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[38] += qdot; + wdot[78] -= qdot; + } + + { + // reaction 619: C3H6 + H => I-C3H7 + const amrex::Real k_f = + 17300000 * exp((0.03) * logT - (904.441377784139) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[38]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[38] -= qdot; + wdot[78] += qdot; + } + + { + // reaction 620: C2H4 + CH3 => I-C3H7 + const amrex::Real k_f = 410000 * exp(-(3624.98667029085) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[28]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[28] -= qdot; + wdot[78] += qdot; + } + + { + // reaction 621: I-C3H7 + O2 => C3H6 + HO2 + const amrex::Real k_f = + 765000 * exp((-0.06) * logT - (2589.44728673127) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[78]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[38] += qdot; + wdot[78] -= qdot; + } + + { + // reaction 622: CH3COCH3 + H => CH2CO + CH3 + H2 + const amrex::Real k_f = 56.3 * exp((2) * logT - (3875.15077136235) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[83]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[14] += qdot; + wdot[18] += qdot; + wdot[83] -= qdot; + } + + { + // reaction 623: CH3COCH3 + O => CH2CO + CH3 + OH + const amrex::Real k_f = 113000000 * exp(-(3949.72244906795) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[83]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[14] += qdot; + wdot[18] += qdot; + wdot[83] -= qdot; + } + + { + // reaction 624: CH3COCH3 + OH => CH2CO + CH3 + H2O + const amrex::Real k_f = + 10500 * exp((0.97) * logT - (798.60484863209) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[83]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[14] += qdot; + wdot[18] += qdot; + wdot[83] -= qdot; + } + + { + // reaction 625: CH3COCH3 + HO2 => CH2CO + CH3 + H2O2 + const amrex::Real k_f = 17000000 * exp(-(10296.4570996968) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[83]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[14] += qdot; + wdot[18] += qdot; + wdot[83] -= qdot; + } + + { + // reaction 626: C5H4CH2 + H <=> A1 + H + const amrex::Real k_f = + 1500000 * exp((0.5) * logT - (1006.67487560903) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[89]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[60] + g_RT[89])) * (sc[0] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[60] += qdot; + wdot[89] -= qdot; + } + + { + // reaction 627: C2H2 + N-C4H5 <=> C5H4CH2 + H + const amrex::Real k_f = + 4620000000 * exp((-0.89) * logT - (4600.39166228677) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[58]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[58] - g_RT[89])) * + (sc[0] * sc[89]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[58] -= qdot; + wdot[89] += qdot; + } + + { + // reaction 628: C2H2 + I-C4H5 <=> C5H4CH2 + H + const amrex::Real k_f = + 6.8e+18 * exp((-3.45) * logT - (10233.9173324706) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[59]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[59] - g_RT[89])) * + (sc[0] * sc[89]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[59] -= qdot; + wdot[89] += qdot; + } + + { + // reaction 629: C5H4CH2 <=> A1 + const amrex::Real k_f = + 1.45e+45 * exp((-8.9) * logT - (48813.4608148887) * invT); + const amrex::Real qf = k_f * (sc[89]); + const amrex::Real qr = k_f * exp(-(-g_RT[60] + g_RT[89])) * (sc[60]); + const amrex::Real qdot = qf - qr; + wdot[60] += qdot; + wdot[89] -= qdot; + } + + { + // reaction 630: C5H4CH2 <=> A1- + H + const amrex::Real k_f = + 2.24e+68 * exp((-14.65) * logT - (71746.8608877733) * invT); + const amrex::Real qf = k_f * (sc[89]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[89] - g_RT[90])) * + (refCinv) * (sc[0] * sc[90]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[89] -= qdot; + wdot[90] += qdot; + } + + { + // reaction 631: C2H2 + N-C4H3 <=> A1- + const amrex::Real k_f = + 9.6e+64 * exp((-17.77) * logT - (15750.7772508542) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[43] - g_RT[90])) * (refC) * (sc[90]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[43] -= qdot; + wdot[90] += qdot; + } + + { + // reaction 632: C2H2 + N-C4H5 <=> A1 + H + const amrex::Real k_f = + 13800000000 * exp((-1) * logT - (4478.91515916151) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[58]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[58] - g_RT[60])) * + (sc[0] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[58] -= qdot; + wdot[60] += qdot; + } + + { + // reaction 633: C2H2 + I-C4H5 <=> A1 + H + const amrex::Real k_f = + 1.67e+17 * exp((-3.3) * logT - (12559.9709519863) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[59]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[59] - g_RT[60])) * + (sc[0] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[59] -= qdot; + wdot[60] += qdot; + } + + { + // reaction 634: A-C3H5 + C3H3 => C5H4CH2 + 2 H + const amrex::Real k_f = + 2.16e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[45]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[39] -= qdot; + wdot[45] -= qdot; + wdot[89] += qdot; + } + + { + // reaction 635: 2 C3H3 <=> C5H4CH2 + const amrex::Real k_f = + 8.25e+40 * exp((-10.1) * logT - (8534.47916954817) * invT); + const amrex::Real qf = k_f * ((sc[39] * sc[39])); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[39] - g_RT[89])) * (refC) * (sc[89]); + const amrex::Real qdot = qf - qr; + wdot[39] -= 2.000000 * qdot; + wdot[89] += qdot; + } + + { + // reaction 636: 2 C3H3 <=> A1 + const amrex::Real k_f = + 1.07e+39 * exp((-9.57) * logT - (8562.14098966746) * invT); + const amrex::Real qf = k_f * ((sc[39] * sc[39])); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[39] - g_RT[60])) * (refC) * (sc[60]); + const amrex::Real qdot = qf - qr; + wdot[39] -= 2.000000 * qdot; + wdot[60] += qdot; + } + + { + // reaction 637: 2 C3H3 <=> A1- + H + const amrex::Real k_f = + 5.77e+31 * exp((-7) * logT - (15854.2134365104) * invT); + const amrex::Real qf = k_f * ((sc[39] * sc[39])); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + 2.000000 * g_RT[39] - g_RT[90])) * + (sc[0] * sc[90]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[39] -= 2.000000 * qdot; + wdot[90] += qdot; + } + + { + // reaction 638: A1- + C2H2 <=> A1C2H2 + const amrex::Real k_f = + 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[90]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[90] - g_RT[91])) * (refC) * (sc[91]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[90] -= qdot; + wdot[91] += qdot; + } + + { + // reaction 639: A1- + C2H3 <=> A1C2H3 + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[27] * sc[90]); + const amrex::Real qr = + k_f * exp(-(g_RT[27] + g_RT[90] - g_RT[92])) * (refC) * (sc[92]); + const amrex::Real qdot = qf - qr; + wdot[27] -= qdot; + wdot[90] -= qdot; + wdot[92] += qdot; + } + + { + // reaction 640: A1 + C2H3 <=> A1C2H3 + H + const amrex::Real k_f = + 18.7 * exp((1.47) * logT - (2784.2877475642) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[60]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[27] + g_RT[60] - g_RT[92])) * + (sc[0] * sc[92]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[27] -= qdot; + wdot[60] -= qdot; + wdot[92] += qdot; + } + + { + // reaction 641: A1- + C2H4 <=> A1 + C2H3 + const amrex::Real k_f = + 9.45e-09 * exp((4.47) * logT - (2250.28428614555) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[90]); + const amrex::Real qr = k_f * + exp(-(-g_RT[27] + g_RT[28] - g_RT[60] + g_RT[90])) * + (sc[27] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + wdot[60] += qdot; + wdot[90] -= qdot; + } + + { + // reaction 642: A1C2H <=> A1C2H* + H + const amrex::Real k_f = + 4.3e+60 * exp((-12.48) * logT - (74519.1217570248) * invT); + const amrex::Real qf = k_f * (sc[93]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[93] - g_RT[94])) * + (refCinv) * (sc[0] * sc[94]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[93] -= qdot; + wdot[94] += qdot; + } + + { + // reaction 643: A1C2H + H <=> A1C2H* + H2 + const amrex::Real k_f = + 129 * exp((1.89) * logT - (8845.98035001461) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[93]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[93] - g_RT[94])) * (sc[4] * sc[94]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[93] -= qdot; + wdot[94] += qdot; + } + + { + // reaction 644: A1C2H + OH <=> A1C2H* + H2O + const amrex::Real k_f = + 0.0078 * exp((2.68) * logT - (369.235228534213) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[93]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[93] - g_RT[94])) * (sc[5] * sc[94]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[93] -= qdot; + wdot[94] += qdot; + } + + { + // reaction 645: A1C2H2 <=> A1C2H3* + const amrex::Real k_f = + 59000000000 * exp((0.54) * logT - (13872.1335689054) * invT); + const amrex::Real qf = k_f * (sc[91]); + const amrex::Real qr = k_f * exp(-(g_RT[91] - g_RT[95])) * (sc[95]); + const amrex::Real qdot = qf - qr; + wdot[91] -= qdot; + wdot[95] += qdot; + } + + { + // reaction 646: A1C2H2 <=> A1C2H + H + const amrex::Real k_f = + 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); + const amrex::Real qf = k_f * (sc[91]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[91] - g_RT[93])) * + (refCinv) * (sc[0] * sc[93]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[91] -= qdot; + wdot[93] += qdot; + } + + { + // reaction 647: A1C2H2 + H <=> A1C2H + H2 + const amrex::Real k_f = + 165000 * exp((0.49) * logT - (5349.68630983666) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[91]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[91] - g_RT[93])) * (sc[4] * sc[93]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[91] -= qdot; + wdot[93] += qdot; + } + + { + // reaction 648: A1C2H2 + OH <=> A1C2H + H2O + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[3] * sc[91]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[91] - g_RT[93])) * (sc[5] * sc[93]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[91] -= qdot; + wdot[93] += qdot; + } + + { + // reaction 649: A1C2H3 <=> A1C2H3* + H + const amrex::Real k_f = + 4.3e+60 * exp((-12.48) * logT - (74519.1217570248) * invT); + const amrex::Real qf = k_f * (sc[92]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[92] - g_RT[95])) * + (refCinv) * (sc[0] * sc[95]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[92] -= qdot; + wdot[95] += qdot; + } + + { + // reaction 650: A1C2H3 + H <=> A1C2H3* + H2 + const amrex::Real k_f = + 5.23 * exp((2.36) * logT - (8512.83078858526) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[92]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[92] - g_RT[95])) * (sc[4] * sc[95]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[92] -= qdot; + wdot[95] += qdot; + } + + { + // reaction 651: A1C2H3 + OH <=> A1C2H3* + H2O + const amrex::Real k_f = + 0.000134 * exp((3.33) * logT - (732.451985745402) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[92]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[92] - g_RT[95])) * (sc[5] * sc[95]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[92] -= qdot; + wdot[95] += qdot; + } + + { + // reaction 652: A1C2H3 <=> A1C2H2 + H + const amrex::Real k_f = + 301000000000000 * exp((0.34) * logT - (55985.2594464376) * invT); + const amrex::Real qf = k_f * (sc[92]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[91] + g_RT[92])) * + (refCinv) * (sc[0] * sc[91]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[91] += qdot; + wdot[92] -= qdot; + } + + { + // reaction 653: A1C2H3 + H <=> A1C2H2 + H2 + const amrex::Real k_f = + 0.0635 * exp((2.75) * logT - (5862.04139029239) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[92]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[91] + g_RT[92])) * (sc[4] * sc[91]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[91] += qdot; + wdot[92] -= qdot; + } + + { + // reaction 654: A1C2H3 + OH <=> A1C2H2 + H2O + const amrex::Real k_f = + 6.55e-08 * exp((4.2) * logT - (-432.977683591697) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[92]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[91] + g_RT[92])) * (sc[5] * sc[91]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[91] += qdot; + wdot[92] -= qdot; + } + + { + // reaction 655: A1C2H* + C2H2 <=> A2- + const amrex::Real k_f = + 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[94]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[94] - g_RT[96])) * (refC) * (sc[96]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[94] -= qdot; + wdot[96] += qdot; + } + + { + // reaction 656: A1C2H3* + C2H2 <=> A2 + H + const amrex::Real k_f = + 0.00302 * exp((2.55) * logT - (1600.817760758) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[95]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[95] - g_RT[97])) * + (sc[0] * sc[97]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[95] -= qdot; + wdot[97] += qdot; + } + + { + // reaction 657: A1C2H2 + C2H2 <=> A2 + H + const amrex::Real k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[91]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[91] - g_RT[97])) * + (sc[0] * sc[97]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[91] -= qdot; + wdot[97] += qdot; + } + + { + // reaction 658: A1C2H + C2H3 <=> A2 + H + const amrex::Real k_f = + 360000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[93]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[27] + g_RT[93] - g_RT[97])) * + (sc[0] * sc[97]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[27] -= qdot; + wdot[93] -= qdot; + wdot[97] += qdot; + } + + { + // reaction 659: A1C2H* + C2H4 <=> A2 + H + const amrex::Real k_f = + 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[94]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[28] + g_RT[94] - g_RT[97])) * + (sc[0] * sc[97]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[28] -= qdot; + wdot[94] -= qdot; + wdot[97] += qdot; + } + + { + // reaction 660: A1- + C4H4 <=> A2 + H + const amrex::Real k_f = + 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); + const amrex::Real qf = k_f * (sc[47] * sc[90]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[47] + g_RT[90] - g_RT[97])) * + (sc[0] * sc[97]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[47] -= qdot; + wdot[90] -= qdot; + wdot[97] += qdot; + } + + { + // reaction 661: A2 <=> A2- + H + const amrex::Real k_f = + 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[97]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[96] + g_RT[97])) * + (refCinv) * (sc[0] * sc[96]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[96] += qdot; + wdot[97] -= qdot; + } + + { + // reaction 662: A2 + H <=> A2- + H2 + const amrex::Real k_f = + 265 * exp((1.87) * logT - (8603.03237593075) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[97]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[96] + g_RT[97])) * (sc[4] * sc[96]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[96] += qdot; + wdot[97] -= qdot; + } + + { + // reaction 663: A2 + OH <=> A2- + H2O + const amrex::Real k_f = + 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[97]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[96] + g_RT[97])) * (sc[5] * sc[96]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[96] += qdot; + wdot[97] -= qdot; + } + + { + // reaction 664: A2 <=> A2* + H + const amrex::Real k_f = + 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[97]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[97] - g_RT[98])) * + (refCinv) * (sc[0] * sc[98]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[97] -= qdot; + wdot[98] += qdot; + } + + { + // reaction 665: A2 + H <=> A2* + H2 + const amrex::Real k_f = + 265 * exp((1.87) * logT - (8603.03237593075) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[97]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[97] - g_RT[98])) * (sc[4] * sc[98]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[97] -= qdot; + wdot[98] += qdot; + } + + { + // reaction 666: A2 + OH <=> A2* + H2O + const amrex::Real k_f = + 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[97]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[97] - g_RT[98])) * (sc[5] * sc[98]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[97] -= qdot; + wdot[98] += qdot; + } + + { + // reaction 667: A2- + C2H2 <=> A2C2H2A + const amrex::Real k_f = + 1.28 * exp((2.05) * logT - (971.796928502101) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[96]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[96] - g_RT[99])) * (refC) * (sc[99]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[96] -= qdot; + wdot[99] += qdot; + } + + { + // reaction 668: A2* + C2H2 <=> A2C2H2B + const amrex::Real k_f = + 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[98]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[98] - g_RT[100])) * (refC) * (sc[100]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[98] -= qdot; + wdot[100] += qdot; + } + + { + // reaction 669: A2- + C2H3 <=> A2C2H2A + H + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[27] * sc[96]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[27] + g_RT[96] - g_RT[99])) * + (sc[0] * sc[99]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[27] -= qdot; + wdot[96] -= qdot; + wdot[99] += qdot; + } + + { + // reaction 670: A2* + C2H3 <=> A2C2H2B + H + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[27] * sc[98]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[27] + g_RT[98] - g_RT[100])) * + (sc[0] * sc[100]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[27] -= qdot; + wdot[98] -= qdot; + wdot[100] += qdot; + } + + { + // reaction 671: A2 + C2H3 <=> A2C2H2A + H2 + const amrex::Real k_f = + 720000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[97]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[27] + g_RT[97] - g_RT[99])) * + (sc[4] * sc[99]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[27] -= qdot; + wdot[97] -= qdot; + wdot[99] += qdot; + } + + { + // reaction 672: A2 + C2H3 <=> A2C2H2B + H2 + const amrex::Real k_f = + 720000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[97]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[27] + g_RT[97] - g_RT[100])) * + (sc[4] * sc[100]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[27] -= qdot; + wdot[97] -= qdot; + wdot[100] += qdot; + } + + { + // reaction 673: A2- + C2H4 <=> A2C2H2A + H2 + const amrex::Real k_f = + 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[96]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[28] + g_RT[96] - g_RT[99])) * + (sc[4] * sc[99]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[28] -= qdot; + wdot[96] -= qdot; + wdot[99] += qdot; + } + + { + // reaction 674: A2* + C2H4 <=> A2C2H2B + H2 + const amrex::Real k_f = + 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[98]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[28] + g_RT[98] - g_RT[100])) * + (sc[4] * sc[100]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[28] -= qdot; + wdot[98] -= qdot; + wdot[100] += qdot; + } + + { + // reaction 675: A2C2H2A <=> A2C2HA + H + const amrex::Real k_f = + 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); + const amrex::Real qf = k_f * (sc[99]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[99] - g_RT[101])) * + (refCinv) * (sc[0] * sc[101]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[99] -= qdot; + wdot[101] += qdot; + } + + { + // reaction 676: A2C2H2A + H <=> A2C2HA + H2 + const amrex::Real k_f = + 165000 * exp((0.49) * logT - (5349.68630983666) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[99]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[99] - g_RT[101])) * + (sc[4] * sc[101]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[99] -= qdot; + wdot[101] += qdot; + } + + { + // reaction 677: A2C2H2A + OH <=> A2C2HA + H2O + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[3] * sc[99]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[99] - g_RT[101])) * + (sc[5] * sc[101]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[99] -= qdot; + wdot[101] += qdot; + } + + { + // reaction 678: A2C2H2B <=> A2C2HB + H + const amrex::Real k_f = + 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); + const amrex::Real qf = k_f * (sc[100]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[100] - g_RT[102])) * + (refCinv) * (sc[0] * sc[102]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[100] -= qdot; + wdot[102] += qdot; + } + + { + // reaction 679: A2C2H2B + H <=> A2C2HB + H2 + const amrex::Real k_f = + 165000 * exp((0.49) * logT - (5349.68630983666) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[100]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[100] - g_RT[102])) * + (sc[4] * sc[102]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[100] -= qdot; + wdot[102] += qdot; + } + + { + // reaction 680: A2C2H2B + OH <=> A2C2HB + H2O + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[3] * sc[100]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[100] - g_RT[102])) * + (sc[5] * sc[102]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[100] -= qdot; + wdot[102] += qdot; + } + + { + // reaction 681: A2C2HA <=> A2C2HA* + H + const amrex::Real k_f = + 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[101]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[101] - g_RT[103])) * + (refCinv) * (sc[0] * sc[103]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[101] -= qdot; + wdot[103] += qdot; + } + + { + // reaction 682: A2C2HA + H <=> A2C2HA* + H2 + const amrex::Real k_f = + 132 * exp((1.88) * logT - (8464.71824316767) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[101]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[101] - g_RT[103])) * + (sc[4] * sc[103]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[101] -= qdot; + wdot[103] += qdot; + } + + { + // reaction 683: A2C2HA + OH <=> A2C2HA* + H2O + const amrex::Real k_f = + 6.72e-05 * exp((3.33) * logT - (732.451985745402) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[101]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[101] - g_RT[103])) * + (sc[5] * sc[103]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[101] -= qdot; + wdot[103] += qdot; + } + + { + // reaction 684: A2C2HB <=> A2C2HB* + H + const amrex::Real k_f = + 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[102]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[102] - g_RT[104])) * + (refCinv) * (sc[0] * sc[104]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[102] -= qdot; + wdot[104] += qdot; + } + + { + // reaction 685: A2C2HB + H <=> A2C2HB* + H2 + const amrex::Real k_f = + 132 * exp((1.88) * logT - (8464.71824316767) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[102]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[102] - g_RT[104])) * + (sc[4] * sc[104]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[102] -= qdot; + wdot[104] += qdot; + } + + { + // reaction 686: A2C2HB + OH <=> A2C2HB* + H2O + const amrex::Real k_f = + 6.72e-05 * exp((3.33) * logT - (732.451985745402) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[102]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[102] - g_RT[104])) * + (sc[5] * sc[104]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[102] -= qdot; + wdot[104] += qdot; + } + + { + // reaction 687: A2C2H2A <=> A2R5 + H + const amrex::Real k_f = + 288000000000 * exp((0.23) * logT - (8568.15442882383) * invT); + const amrex::Real qf = k_f * (sc[99]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[99] - g_RT[105])) * + (refCinv) * (sc[0] * sc[105]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[99] -= qdot; + wdot[105] += qdot; + } + + { + // reaction 688: A2C2HA + H <=> A2R5 + H + const amrex::Real k_f = 3520000 * exp(-(6723.18600615069) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[101]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[0] + g_RT[101] - g_RT[105])) * + (sc[0] * sc[105]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[101] -= qdot; + wdot[105] += qdot; + } + + { + // reaction 689: A2R5 <=> A2R5- + H + const amrex::Real k_f = + 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[105]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[105] - g_RT[106])) * + (refCinv) * (sc[0] * sc[106]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[105] -= qdot; + wdot[106] += qdot; + } + + { + // reaction 690: A2R5 + H <=> A2R5- + H2 + const amrex::Real k_f = + 265 * exp((1.87) * logT - (8603.03237593075) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[105]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[105] - g_RT[106])) * + (sc[4] * sc[106]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[105] -= qdot; + wdot[106] += qdot; + } + + { + // reaction 691: A2R5 + OH <=> A2R5- + H2O + const amrex::Real k_f = + 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[105]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[105] - g_RT[106])) * + (sc[5] * sc[106]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[105] -= qdot; + wdot[106] += qdot; + } + + { + // reaction 692: A2R5- + C2H2 <=> A2R5C2H2 + const amrex::Real k_f = + 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[106]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[106] - g_RT[107])) * (refC) * (sc[107]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[106] -= qdot; + wdot[107] += qdot; + } + + { + // reaction 693: A2R5- + C2H3 <=> A2R5C2H2 + H + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[27] * sc[106]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[27] + g_RT[106] - g_RT[107])) * + (sc[0] * sc[107]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[27] -= qdot; + wdot[106] -= qdot; + wdot[107] += qdot; + } + + { + // reaction 694: A2R5 + C2H3 <=> A2R5C2H2 + H2 + const amrex::Real k_f = + 360000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[105]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[27] + g_RT[105] - g_RT[107])) * + (sc[4] * sc[107]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[27] -= qdot; + wdot[105] -= qdot; + wdot[107] += qdot; + } + + { + // reaction 695: A2R5- + C2H4 <=> A2R5C2H2 + H2 + const amrex::Real k_f = + 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[106]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[28] + g_RT[106] - g_RT[107])) * + (sc[4] * sc[107]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[28] -= qdot; + wdot[106] -= qdot; + wdot[107] += qdot; + } + + { + // reaction 696: A2R5C2H <=> A2R5C2H* + H + const amrex::Real k_f = + 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[108]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[108] - g_RT[109])) * + (refCinv) * (sc[0] * sc[109]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[108] -= qdot; + wdot[109] += qdot; + } + + { + // reaction 697: A2R5C2H + H <=> A2R5C2H* + H2 + const amrex::Real k_f = + 132 * exp((1.88) * logT - (8464.71824316767) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[108]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[108] - g_RT[109])) * + (sc[4] * sc[109]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[108] -= qdot; + wdot[109] += qdot; + } + + { + // reaction 698: A2R5C2H + OH <=> A2R5C2H* + H2O + const amrex::Real k_f = + 6.72e-05 * exp((3.33) * logT - (732.451985745402) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[108]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[108] - g_RT[109])) * + (sc[5] * sc[109]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[108] -= qdot; + wdot[109] += qdot; + } + + { + // reaction 699: A2R5C2H2 <=> A2R5C2H + H + const amrex::Real k_f = + 71800000000 * exp((1.02) * logT - (19461.1597893321) * invT); + const amrex::Real qf = k_f * (sc[107]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[107] - g_RT[108])) * + (refCinv) * (sc[0] * sc[108]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[107] -= qdot; + wdot[108] += qdot; + } + + { + // reaction 700: A2R5C2H2 + H <=> A2R5C2H + H2 + const amrex::Real k_f = + 165000 * exp((0.49) * logT - (5349.68630983666) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[107]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[107] - g_RT[108])) * + (sc[4] * sc[108]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[107] -= qdot; + wdot[108] += qdot; + } + + { + // reaction 701: A2R5C2H2 + OH <=> A2R5C2H + H2O + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[3] * sc[107]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[107] - g_RT[108])) * + (sc[5] * sc[108]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[107] -= qdot; + wdot[108] += qdot; + } + + { + // reaction 702: A1 + A1- <=> H + P2 + const amrex::Real k_f = 955000 * exp(-(1090.86302379816) * invT); + const amrex::Real qf = k_f * (sc[60] * sc[90]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[60] + g_RT[90] - g_RT[110])) * + (sc[0] * sc[110]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[60] -= qdot; + wdot[90] -= qdot; + wdot[110] += qdot; + } + + { + // reaction 703: 2 A1- <=> P2 + const amrex::Real k_f = 13900000 * exp(-(56.5263280698442) * invT); + const amrex::Real qf = k_f * ((sc[90] * sc[90])); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[90] - g_RT[110])) * (refC) * (sc[110]); + const amrex::Real qdot = qf - qr; + wdot[90] -= 2.000000 * qdot; + wdot[110] += qdot; + } + + { + // reaction 704: P2 <=> H + P2- + const amrex::Real k_f = + 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[110]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[110] - g_RT[111])) * + (refCinv) * (sc[0] * sc[111]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[110] -= qdot; + wdot[111] += qdot; + } + + { + // reaction 705: H + P2 <=> H2 + P2- + const amrex::Real k_f = 401 * exp((1.8) * logT - (8228.98639607145) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[110]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[110] - g_RT[111])) * + (sc[4] * sc[111]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[110] -= qdot; + wdot[111] += qdot; + } + + { + // reaction 706: OH + P2 <=> H2O + P2- + const amrex::Real k_f = + 0.000269 * exp((3.33) * logT - (732.451985745402) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[110]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[110] - g_RT[111])) * + (sc[5] * sc[111]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[110] -= qdot; + wdot[111] += qdot; + } + + { + // reaction 707: A2C2HA* + C2H2 <=> A3- + const amrex::Real k_f = + 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[103]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[103] - g_RT[112])) * (refC) * (sc[112]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[103] -= qdot; + wdot[112] += qdot; + } + + { + // reaction 708: A2C2HB* + C2H2 <=> A3- + const amrex::Real k_f = + 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[104]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[104] - g_RT[112])) * (refC) * (sc[112]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[104] -= qdot; + wdot[112] += qdot; + } + + { + // reaction 709: A2C2H2A + C2H2 <=> A3 + H + const amrex::Real k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[99]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[99] - g_RT[113])) * + (sc[0] * sc[113]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[99] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 710: A2C2H2B + C2H2 <=> A3 + H + const amrex::Real k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[100]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[100] - g_RT[113])) * + (sc[0] * sc[113]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[100] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 711: C2H2 + P2- <=> A3 + H + const amrex::Real k_f = + 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[111]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[111] - g_RT[113])) * + (sc[0] * sc[113]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[111] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 712: A2C2HA* + C2H3 <=> A3 + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[27] * sc[103]); + const amrex::Real qr = + k_f * exp(-(g_RT[27] + g_RT[103] - g_RT[113])) * (refC) * (sc[113]); + const amrex::Real qdot = qf - qr; + wdot[27] -= qdot; + wdot[103] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 713: A2C2HB* + C2H3 <=> A3 + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[27] * sc[104]); + const amrex::Real qr = + k_f * exp(-(g_RT[27] + g_RT[104] - g_RT[113])) * (refC) * (sc[113]); + const amrex::Real qdot = qf - qr; + wdot[27] -= qdot; + wdot[104] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 714: A2C2HA + C2H3 <=> A3 + H + const amrex::Real k_f = + 180000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[101]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[27] + g_RT[101] - g_RT[113])) * + (sc[0] * sc[113]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[27] -= qdot; + wdot[101] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 715: A2C2HB + C2H3 <=> A3 + H + const amrex::Real k_f = + 180000000000 * exp((-1.44) * logT - (7929.51209391774) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[102]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[27] + g_RT[102] - g_RT[113])) * + (sc[0] * sc[113]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[27] -= qdot; + wdot[102] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 716: A2C2HA* + C2H4 <=> A3 + H + const amrex::Real k_f = + 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[103]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[28] + g_RT[103] - g_RT[113])) * + (sc[0] * sc[113]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[28] -= qdot; + wdot[103] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 717: A2C2HB* + C2H4 <=> A3 + H + const amrex::Real k_f = + 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[104]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[28] + g_RT[104] - g_RT[113])) * + (sc[0] * sc[113]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[28] -= qdot; + wdot[104] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 718: A2- + C4H4 <=> A3 + H + const amrex::Real k_f = + 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); + const amrex::Real qf = k_f * (sc[47] * sc[96]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[47] + g_RT[96] - g_RT[113])) * + (sc[0] * sc[113]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[47] -= qdot; + wdot[96] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 719: A2* + C4H4 <=> A3 + H + const amrex::Real k_f = + 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); + const amrex::Real qf = k_f * (sc[47] * sc[98]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[47] + g_RT[98] - g_RT[113])) * + (sc[0] * sc[113]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[47] -= qdot; + wdot[98] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 720: A1- + A1C2H <=> A3 + H + const amrex::Real k_f = 318000 * exp(-(1090.86302379816) * invT); + const amrex::Real qf = k_f * (sc[90] * sc[93]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[90] + g_RT[93] - g_RT[113])) * + (sc[0] * sc[113]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[90] -= qdot; + wdot[93] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 721: A1 + A1C2H* <=> A3 + H + const amrex::Real k_f = 239000 * exp(-(1090.86302379816) * invT); + const amrex::Real qf = k_f * (sc[60] * sc[94]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[60] + g_RT[94] - g_RT[113])) * + (sc[0] * sc[113]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[60] -= qdot; + wdot[94] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 722: A1- + A1C2H* <=> A3 + const amrex::Real k_f = 13900000 * exp(-(56.5263280698442) * invT); + const amrex::Real qf = k_f * (sc[90] * sc[94]); + const amrex::Real qr = + k_f * exp(-(g_RT[90] + g_RT[94] - g_RT[113])) * (refC) * (sc[113]); + const amrex::Real qdot = qf - qr; + wdot[90] -= qdot; + wdot[94] -= qdot; + wdot[113] += qdot; + } + + { + // reaction 723: A3 <=> A3- + H + const amrex::Real k_f = + 4.3e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[113]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[112] + g_RT[113])) * + (refCinv) * (sc[0] * sc[112]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[112] += qdot; + wdot[113] -= qdot; + } + + { + // reaction 724: A3 + H <=> A3- + H2 + const amrex::Real k_f = 200 * exp((1.8) * logT - (8228.98639607145) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[113]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] - g_RT[112] + g_RT[113])) * + (sc[4] * sc[112]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[112] += qdot; + wdot[113] -= qdot; + } + + { + // reaction 725: A3 + OH <=> A3- + H2O + const amrex::Real k_f = + 0.000134 * exp((3.33) * logT - (732.451985745402) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[113]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] - g_RT[112] + g_RT[113])) * + (sc[5] * sc[112]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[112] += qdot; + wdot[113] -= qdot; + } + + { + // reaction 726: A3 <=> A3* + H + const amrex::Real k_f = + 4.3e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[113]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[113] - g_RT[114])) * + (refCinv) * (sc[0] * sc[114]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[113] -= qdot; + wdot[114] += qdot; + } + + { + // reaction 727: A3 + H <=> A3* + H2 + const amrex::Real k_f = + 265 * exp((1.87) * logT - (8603.03237593075) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[113]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[113] - g_RT[114])) * + (sc[4] * sc[114]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[113] -= qdot; + wdot[114] += qdot; + } + + { + // reaction 728: A3 + OH <=> A3* + H2O + const amrex::Real k_f = + 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[113]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[113] - g_RT[114])) * + (sc[5] * sc[114]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[113] -= qdot; + wdot[114] += qdot; + } + + { + // reaction 729: A3- <=> A2R5- + C2H2 + const amrex::Real k_f = + 130000000000 * exp((1.08) * logT - (35426.0205063197) * invT); + const amrex::Real qf = k_f * (sc[112]); + const amrex::Real qr = k_f * exp(-(-g_RT[19] - g_RT[106] + g_RT[112])) * + (refCinv) * (sc[19] * sc[106]); + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[106] += qdot; + wdot[112] -= qdot; + } + + { + // reaction 730: A2R5C2H* + C2H2 <=> A3R5- + const amrex::Real k_f = + 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[109]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[109] - g_RT[115])) * (refC) * (sc[115]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[109] -= qdot; + wdot[115] += qdot; + } + + { + // reaction 731: A2R5C2H2 + C2H2 <=> A3R5 + H + const amrex::Real k_f = 38 * exp((1.62) * logT - (2233.44665650772) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[107]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[107] - g_RT[116])) * + (sc[0] * sc[116]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[107] -= qdot; + wdot[116] += qdot; + } + + { + // reaction 732: A3* + C2H2 <=> A3R5 + H + const amrex::Real k_f = + 1.28 * exp((2.05) * logT - (971.796928502101) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[114]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[114] - g_RT[116])) * + (sc[0] * sc[116]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[114] -= qdot; + wdot[116] += qdot; + } + + { + // reaction 733: A3* + C2H3 <=> A3R5 + H2 + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[27] * sc[114]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[27] + g_RT[114] - g_RT[116])) * + (sc[4] * sc[116]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[27] -= qdot; + wdot[114] -= qdot; + wdot[116] += qdot; + } + + { + // reaction 734: A2R5- + C4H4 <=> A3R5 + H + const amrex::Real k_f = + 0.0126 * exp((2.61) * logT - (721.627795263942) * invT); + const amrex::Real qf = k_f * (sc[47] * sc[106]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[47] + g_RT[106] - g_RT[116])) * + (sc[0] * sc[116]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[47] -= qdot; + wdot[106] -= qdot; + wdot[116] += qdot; + } + + { + // reaction 735: A3R5 <=> A3R5- + H + const amrex::Real k_f = + 2.15e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[116]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[115] + g_RT[116])) * + (refCinv) * (sc[0] * sc[115]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[115] += qdot; + wdot[116] -= qdot; + } + + { + // reaction 736: A3R5 + H <=> A3R5- + H2 + const amrex::Real k_f = + 265 * exp((1.87) * logT - (8603.03237593075) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[116]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] - g_RT[115] + g_RT[116])) * + (sc[4] * sc[115]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[115] += qdot; + wdot[116] -= qdot; + } + + { + // reaction 737: A3R5 + OH <=> A3R5- + H2O + const amrex::Real k_f = + 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[116]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] - g_RT[115] + g_RT[116])) * + (sc[5] * sc[115]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[115] += qdot; + wdot[116] -= qdot; + } + + { + // reaction 738: A3- + C2H2 <=> A4 + H + const amrex::Real k_f = + 1.28 * exp((2.05) * logT - (971.796928502101) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[112]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[112] - g_RT[117])) * + (sc[0] * sc[117]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[112] -= qdot; + wdot[117] += qdot; + } + + { + // reaction 739: A4 <=> A4- + H + const amrex::Real k_f = + 1.72e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[117]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[117] - g_RT[118])) * + (refCinv) * (sc[0] * sc[118]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[117] -= qdot; + wdot[118] += qdot; + } + + { + // reaction 740: A4 + H <=> A4- + H2 + const amrex::Real k_f = + 530 * exp((1.87) * logT - (8603.03237593075) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[117]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[117] - g_RT[118])) * + (sc[4] * sc[118]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[117] -= qdot; + wdot[118] += qdot; + } + + { + // reaction 741: A4 + OH <=> A4- + H2O + const amrex::Real k_f = + 0.00193 * exp((3.02) * logT - (2200.96905289668) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[117]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[117] - g_RT[118])) * + (sc[5] * sc[118]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[117] -= qdot; + wdot[118] += qdot; + } + + { + // reaction 742: A4- + C2H2 <=> A4R5 + H + const amrex::Real k_f = + 1.28 * exp((2.05) * logT - (971.796928502101) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[118]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[118] - g_RT[119])) * + (sc[0] * sc[119]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[118] -= qdot; + wdot[119] += qdot; + } + + { + // reaction 743: A3R5- + C2H2 <=> A4R5 + H + const amrex::Real k_f = + 1.28 * exp((2.05) * logT - (971.796928502101) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[115]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] + g_RT[115] - g_RT[119])) * + (sc[0] * sc[119]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[115] -= qdot; + wdot[119] += qdot; + } + + { + // reaction 744: A1- + A2 => FLTN + H + H2 + const amrex::Real k_f = 637000 * exp(-(1090.86302379816) * invT); + const amrex::Real qf = k_f * (sc[90] * sc[97]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] += qdot; + wdot[90] -= qdot; + wdot[97] -= qdot; + wdot[120] += qdot; + } + + { + // reaction 745: A1 + A2- => FLTN + H + H2 + const amrex::Real k_f = 955000 * exp(-(1090.86302379816) * invT); + const amrex::Real qf = k_f * (sc[60] * sc[96]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] += qdot; + wdot[60] -= qdot; + wdot[96] -= qdot; + wdot[120] += qdot; + } + + { + // reaction 746: A1- + A2- => FLTN + H2 + const amrex::Real k_f = 13900000 * exp(-(56.5263280698442) * invT); + const amrex::Real qf = k_f * (sc[90] * sc[96]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[90] -= qdot; + wdot[96] -= qdot; + wdot[120] += qdot; + } + + { + // reaction 747: C5H6 <=> C5H5 + H + const amrex::Real k_f = + 1.73e+68 * exp((-15.16) * logT - (58560.2744791936) * invT); + const amrex::Real qf = k_f * (sc[121]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[121] - g_RT[122])) * + (refCinv) * (sc[0] * sc[122]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[121] -= qdot; + wdot[122] += qdot; + } + + { + // reaction 748: C5H6 + H <=> C5H5 + H2 + const amrex::Real k_f = 28000000 * exp(-(1136.56516138654) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[121]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[121] - g_RT[122])) * + (sc[4] * sc[122]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[121] -= qdot; + wdot[122] += qdot; + } + + { + // reaction 749: C5H6 + H <=> A-C3H5 + C2H2 + const amrex::Real k_f = 330000000 * exp(-(6212.03361352623) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[121]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[19] - g_RT[45] + g_RT[121])) * + (sc[19] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[19] += qdot; + wdot[45] += qdot; + wdot[121] -= qdot; + } + + { + // reaction 750: C5H6 + H => C2H2 + S-C3H5 + const amrex::Real k_f = 330000000 * exp(-(6212.03361352623) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[121]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[19] += qdot; + wdot[42] += qdot; + wdot[121] -= qdot; + } + + { + // reaction 751: C5H6 + O <=> C5H5 + OH + const amrex::Real k_f = + 0.0477 * exp((2.71) * logT - (556.859562379503) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[121]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[3] + g_RT[121] - g_RT[122])) * + (sc[3] * sc[122]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[121] -= qdot; + wdot[122] += qdot; + } + + { + // reaction 752: C5H6 + OH <=> C5H5 + H2O + const amrex::Real k_f = 3.08 * exp((2) * logT); + const amrex::Real qf = k_f * (sc[3] * sc[121]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[121] - g_RT[122])) * + (sc[5] * sc[122]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[121] -= qdot; + wdot[122] += qdot; + } + + { + // reaction 753: C5H6 + O2 <=> C5H5 + HO2 + const amrex::Real k_f = 100000000 * exp(-(18695.0275121444) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[121]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[7] + g_RT[121] - g_RT[122])) * + (sc[7] * sc[122]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[121] -= qdot; + wdot[122] += qdot; + } + + { + // reaction 754: C5H6 + HO2 <=> C5H5 + H2O2 + const amrex::Real k_f = + 0.011 * exp((2.6) * logT - (6491.06222254829) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[121]); + const amrex::Real qr = k_f * + exp(-(g_RT[7] - g_RT[8] + g_RT[121] - g_RT[122])) * + (sc[8] * sc[122]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[121] -= qdot; + wdot[122] += qdot; + } + + { + // reaction 755: C5H6 + CH3 <=> C5H5 + CH4 + const amrex::Real k_f = 1.8e-07 * exp((4) * logT); + const amrex::Real qf = k_f * (sc[14] * sc[121]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[121] - g_RT[122])) * + (sc[25] * sc[122]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[121] -= qdot; + wdot[122] += qdot; + } + + { + // reaction 756: C2H3 + C5H6 <=> C2H4 + C5H5 + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[27] * sc[121]); + const amrex::Real qr = k_f * + exp(-(g_RT[27] - g_RT[28] + g_RT[121] - g_RT[122])) * + (sc[28] * sc[122]); + const amrex::Real qdot = qf - qr; + wdot[27] -= qdot; + wdot[28] += qdot; + wdot[121] -= qdot; + wdot[122] += qdot; + } + + { + // reaction 757: C5H6 + N-C4H5 <=> C4H6 + C5H5 + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[58] * sc[121]); + const amrex::Real qr = + k_f * exp(-(-g_RT[57] + g_RT[58] + g_RT[121] - g_RT[122])) * + (sc[57] * sc[122]); + const amrex::Real qdot = qf - qr; + wdot[57] += qdot; + wdot[58] -= qdot; + wdot[121] -= qdot; + wdot[122] += qdot; + } + + { + // reaction 758: C5H6 + O <=> H + T-C5H5O + const amrex::Real k_f = + 7660 * exp((0.88) * logT - (573.697192017329) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[121]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[2] + g_RT[121] - g_RT[123])) * + (sc[0] * sc[123]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[121] -= qdot; + wdot[123] += qdot; + } + + { + // reaction 759: C5H6 + O => C2H2 + C2H4 + CO + const amrex::Real k_f = + 389 * exp((1.36) * logT - (446.207249735703) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[121]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[19] += qdot; + wdot[28] += qdot; + wdot[121] -= qdot; + } + + { + // reaction 760: C5H6 + OH => C4H6 + HCO + const amrex::Real k_f = + 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[121]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[57] += qdot; + wdot[121] -= qdot; + } + + { + // reaction 761: C5H6 + OH => C2H2 + C2H4 + HCO + const amrex::Real k_f = + 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[121]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[19] += qdot; + wdot[28] += qdot; + wdot[121] -= qdot; + } + + { + // reaction 762: C2H2 + C3H3 <=> C5H5 + const amrex::Real k_f = + 6.87e+49 * exp((-12.5) * logT - (21167.8140792422) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[39] - g_RT[122])) * (refC) * (sc[122]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[39] -= qdot; + wdot[122] += qdot; + } + + { + // reaction 763: 2 C5H5 => A2 + 2 H + const amrex::Real k_f = + 6.39e+23 * exp((-4.03) * logT - (17716.0144566547) * invT); + const amrex::Real qf = k_f * ((sc[122] * sc[122])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[97] += qdot; + wdot[122] -= 2.000000 * qdot; + } + + { + // reaction 764: C5H5 + CH3 => C5H4CH2 + 2 H + const amrex::Real k_f = + 4.91e+25 * exp((-4.85) * logT - (12466.1562689804) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[122]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[14] -= qdot; + wdot[89] += qdot; + wdot[122] -= qdot; + } + + { + // reaction 765: C5H5 + O <=> C5H4O + H + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[2] * sc[122]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[2] + g_RT[122] - g_RT[124])) * + (sc[0] * sc[124]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[122] -= qdot; + wdot[124] += qdot; + } + + { + // reaction 766: C5H5 + O2 <=> C5H4O + OH + const amrex::Real k_f = + 43.4 * exp((1.3) * logT - (8890.47979977172) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[122]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[3] + g_RT[122] - g_RT[124])) * + (sc[3] * sc[124]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[122] -= qdot; + wdot[124] += qdot; + } + + { + // reaction 767: C5H5 + HO2 <=> OH + S-C5H5O + const amrex::Real k_f = 31000000; + const amrex::Real qf = k_f * (sc[7] * sc[122]); + const amrex::Real qr = k_f * + exp(-(-g_RT[3] + g_RT[7] + g_RT[122] - g_RT[125])) * + (sc[3] * sc[125]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[122] -= qdot; + wdot[125] += qdot; + } + + { + // reaction 768: C5H5 + OH => H + S-C5H5O + const amrex::Real k_f = 10200000; + const amrex::Real qf = k_f * (sc[3] * sc[122]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[122] -= qdot; + wdot[125] += qdot; + } + + { + // reaction 769: S-C5H5O <=> C5H4O + H + const amrex::Real k_f = 20000000000000 * exp(-(15096.4999741416) * invT); + const amrex::Real qf = k_f * (sc[125]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[124] + g_RT[125])) * + (refCinv) * (sc[0] * sc[124]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[124] += qdot; + wdot[125] -= qdot; + } + + { + // reaction 770: T-C5H5O => CO + N-C4H5 + const amrex::Real k_f = 1000000000000 * exp(-(18115.3168809707) * invT); + const amrex::Real qf = k_f * (sc[123]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[58] += qdot; + wdot[123] -= qdot; + } + + { + // reaction 771: H + S-C5H5O => C5H4O + H2 + const amrex::Real k_f = 6670000; + const amrex::Real qf = k_f * (sc[0] * sc[125]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[124] += qdot; + wdot[125] -= qdot; + } + + { + // reaction 772: O + S-C5H5O => C5H4O + OH + const amrex::Real k_f = 3330000; + const amrex::Real qf = k_f * (sc[2] * sc[125]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[124] += qdot; + wdot[125] -= qdot; + } + + { + // reaction 773: OH + S-C5H5O => C5H4O + H2O + const amrex::Real k_f = 1670000; + const amrex::Real qf = k_f * (sc[3] * sc[125]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[124] += qdot; + wdot[125] -= qdot; + } + + { + // reaction 774: O2 + S-C5H5O => C5H4O + HO2 + const amrex::Real k_f = + 1.43e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[125]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[124] += qdot; + wdot[125] -= qdot; + } + + { + // reaction 775: H + T-C5H5O => C5H4O + H2 + const amrex::Real k_f = 1330000; + const amrex::Real qf = k_f * (sc[0] * sc[123]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[123] -= qdot; + wdot[124] += qdot; + } + + { + // reaction 776: O2 + T-C5H5O => C5H4O + HO2 + const amrex::Real k_f = + 12.8 * exp((1.02) * logT - (-1023.51250524685) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[123]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[123] -= qdot; + wdot[124] += qdot; + } + + { + // reaction 777: C5H4O => 2 C2H2 + CO + const amrex::Real k_f = + 3.37e+44 * exp((-8) * logT - (54687.5290834938) * invT); + const amrex::Real qf = k_f * (sc[124]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[19] += 2.000000 * qdot; + wdot[124] -= qdot; + } + + { + // reaction 778: C5H4O + H <=> T-C5H5O + const amrex::Real k_f = + 2740 * exp((1.46) * logT - (681.939096831924) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[124]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[123] + g_RT[124])) * (refC) * (sc[123]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[123] += qdot; + wdot[124] -= qdot; + } + + { + // reaction 779: C5H4O + O <=> C4H4 + CO2 + const amrex::Real k_f = 10000000 * exp(-(1006.67487560903) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[124]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[47] + g_RT[124])) * (sc[6] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[47] += qdot; + wdot[124] -= qdot; + } + + { + // reaction 780: C5H5 + C5H6 => C9H8 + CH3 + const amrex::Real k_f = + 7.86e-07 * exp((3.07) * logT - (2882.91318189527) * invT); + const amrex::Real qf = k_f * (sc[121] * sc[122]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[121] -= qdot; + wdot[122] -= qdot; + wdot[126] += qdot; + } + + { + // reaction 781: A1- + C3H3 <=> C9H8 + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[39] * sc[90]); + const amrex::Real qr = + k_f * exp(-(g_RT[39] + g_RT[90] - g_RT[126])) * (refC) * (sc[126]); + const amrex::Real qdot = qf - qr; + wdot[39] -= qdot; + wdot[90] -= qdot; + wdot[126] += qdot; + } + + { + // reaction 782: C9H8 <=> C9H7 + H + const amrex::Real k_f = + 1.73e+68 * exp((-15.16) * logT - (58560.2744791936) * invT); + const amrex::Real qf = k_f * (sc[126]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[126] - g_RT[127])) * + (refCinv) * (sc[0] * sc[127]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[126] -= qdot; + wdot[127] += qdot; + } + + { + // reaction 783: C9H8 + H <=> C9H7 + H2 + const amrex::Real k_f = 28000000 * exp(-(1136.56516138654) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[126]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[126] - g_RT[127])) * + (sc[4] * sc[127]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[126] -= qdot; + wdot[127] += qdot; + } + + { + // reaction 784: A1CH2 + C2H2 <=> C9H8 + H + const amrex::Real k_f = + 0.0316 * exp((2.48) * logT - (5566.17515163251) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[128]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[19] - g_RT[126] + g_RT[128])) * + (sc[0] * sc[126]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] -= qdot; + wdot[126] += qdot; + wdot[128] -= qdot; + } + + { + // reaction 785: C9H8 + O <=> C9H7 + OH + const amrex::Real k_f = + 0.0477 * exp((2.71) * logT - (556.859562379503) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[126]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[3] + g_RT[126] - g_RT[127])) * + (sc[3] * sc[127]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[126] -= qdot; + wdot[127] += qdot; + } + + { + // reaction 786: C9H8 + OH <=> C9H7 + H2O + const amrex::Real k_f = 3.08 * exp((2) * logT); + const amrex::Real qf = k_f * (sc[3] * sc[126]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[126] - g_RT[127])) * + (sc[5] * sc[127]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[126] -= qdot; + wdot[127] += qdot; + } + + { + // reaction 787: C9H8 + O2 <=> C9H7 + HO2 + const amrex::Real k_f = 100000000 * exp(-(18695.0275121444) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[126]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[7] + g_RT[126] - g_RT[127])) * + (sc[7] * sc[127]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[126] -= qdot; + wdot[127] += qdot; + } + + { + // reaction 788: C9H8 + HO2 <=> C9H7 + H2O2 + const amrex::Real k_f = + 0.011 * exp((2.6) * logT - (6491.06222254829) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[126]); + const amrex::Real qr = k_f * + exp(-(g_RT[7] - g_RT[8] + g_RT[126] - g_RT[127])) * + (sc[8] * sc[127]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[126] -= qdot; + wdot[127] += qdot; + } + + { + // reaction 789: C9H8 + CH3 <=> C9H7 + CH4 + const amrex::Real k_f = 1.8e-07 * exp((4) * logT); + const amrex::Real qf = k_f * (sc[14] * sc[126]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[126] - g_RT[127])) * + (sc[25] * sc[127]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[126] -= qdot; + wdot[127] += qdot; + } + + { + // reaction 790: C9H8 + O => C9H6O + 2 H + const amrex::Real k_f = + 3830 * exp((0.88) * logT - (573.697192017329) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[126]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[2] -= qdot; + wdot[126] -= qdot; + wdot[129] += qdot; + } + + { + // reaction 791: C9H8 + OH => C2H4 + HCO + O-C6H4 + const amrex::Real k_f = + 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[126]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[28] += qdot; + wdot[126] -= qdot; + wdot[130] += qdot; + } + + { + // reaction 792: C5H5 + C9H7 => A3 + 2 H + const amrex::Real k_f = + 2.56e+23 * exp((-4.03) * logT - (17716.0144566547) * invT); + const amrex::Real qf = k_f * (sc[122] * sc[127]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[113] += qdot; + wdot[122] -= qdot; + wdot[127] -= qdot; + } + + { + // reaction 793: C9H7 + CH3 => A2 + 2 H + const amrex::Real k_f = + 1.96e+25 * exp((-4.85) * logT - (12466.1562689804) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[127]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[14] -= qdot; + wdot[97] += qdot; + wdot[127] -= qdot; + } + + { + // reaction 794: C9H7 + O <=> C9H6O + H + const amrex::Real k_f = 28000000; + const amrex::Real qf = k_f * (sc[2] * sc[127]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[2] + g_RT[127] - g_RT[129])) * + (sc[0] * sc[129]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[127] -= qdot; + wdot[129] += qdot; + } + + { + // reaction 795: C9H7 + O2 <=> C9H6O + OH + const amrex::Real k_f = + 17.4 * exp((1.3) * logT - (8890.47979977172) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[127]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[3] + g_RT[127] - g_RT[129])) * + (sc[3] * sc[129]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[127] -= qdot; + wdot[129] += qdot; + } + + { + // reaction 796: C9H7 + HO2 => C9H6O + H2O + const amrex::Real k_f = 12400000; + const amrex::Real qf = k_f * (sc[7] * sc[127]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[7] -= qdot; + wdot[127] -= qdot; + wdot[129] += qdot; + } + + { + // reaction 797: C9H7 + OH => C9H6O + 2 H + const amrex::Real k_f = 4080000; + const amrex::Real qf = k_f * (sc[3] * sc[127]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[3] -= qdot; + wdot[127] -= qdot; + wdot[129] += qdot; + } + + { + // reaction 798: C3H3 + C9H7 => A2R5 + 2 H + const amrex::Real k_f = + 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[127]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[39] -= qdot; + wdot[105] += qdot; + wdot[127] -= qdot; + } + + { + // reaction 799: C9H6O => C2H2 + CO + O-C6H4 + const amrex::Real k_f = + 3.37e+44 * exp((-8) * logT - (54687.5290834938) * invT); + const amrex::Real qf = k_f * (sc[129]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[19] += qdot; + wdot[129] -= qdot; + wdot[130] += qdot; + } + + { + // reaction 800: C9H6O + H => A1C2H3* + CO + const amrex::Real k_f = + 1370 * exp((1.46) * logT - (681.939096831924) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[129]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[9] += qdot; + wdot[95] += qdot; + wdot[129] -= qdot; + } + + { + // reaction 801: A1CH3 + H <=> A1 + CH3 + const amrex::Real k_f = + 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[131]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[14] - g_RT[60] + g_RT[131])) * + (sc[14] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] += qdot; + wdot[60] += qdot; + wdot[131] -= qdot; + } + + { + // reaction 802: A1CH3 <=> A1CH2 + H + const amrex::Real k_f = + 15600000000000 * exp((0.68) * logT - (44890.1974981087) * invT); + const amrex::Real qf = k_f * (sc[131]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[128] + g_RT[131])) * + (refCinv) * (sc[0] * sc[128]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[128] += qdot; + wdot[131] -= qdot; + } + + { + // reaction 803: A1CH3 <=> A1- + CH3 + const amrex::Real k_f = + 4.35e+22 * exp((-1.73) * logT - (52439.6501730108) * invT); + const amrex::Real qf = k_f * (sc[131]); + const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[90] + g_RT[131])) * + (refCinv) * (sc[14] * sc[90]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[90] += qdot; + wdot[131] -= qdot; + } + + { + // reaction 804: A1CH2 + H <=> A1- + CH3 + const amrex::Real k_f = + 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[128]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[14] - g_RT[90] + g_RT[128])) * + (sc[14] * sc[90]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] += qdot; + wdot[90] += qdot; + wdot[128] -= qdot; + } + + { + // reaction 805: A1CH2 <=> C2H2 + C5H5 + const amrex::Real k_f = 820000000000000 * exp(-(40597.7039849612) * invT); + const amrex::Real qf = k_f * (sc[128]); + const amrex::Real qr = k_f * exp(-(-g_RT[19] - g_RT[122] + g_RT[128])) * + (refCinv) * (sc[19] * sc[122]); + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[122] += qdot; + wdot[128] -= qdot; + } + + { + // reaction 806: A1CH3 + O2 <=> A1CH2 + HO2 + const amrex::Real k_f = + 21.8 * exp((2.5) * logT - (23170.3396399788) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[131]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[7] - g_RT[128] + g_RT[131])) * + (sc[7] * sc[128]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[128] += qdot; + wdot[131] -= qdot; + } + + { + // reaction 807: A1CH3 + H <=> A1CH2 + H2 + const amrex::Real k_f = + 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[131]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] - g_RT[128] + g_RT[131])) * + (sc[4] * sc[128]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[128] += qdot; + wdot[131] -= qdot; + } + + { + // reaction 808: A1CH3 + OH <=> A1CH2 + H2O + const amrex::Real k_f = + 0.177 * exp((2.39) * logT - (-303.082365647525) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[131]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] - g_RT[128] + g_RT[131])) * + (sc[5] * sc[128]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[128] += qdot; + wdot[131] -= qdot; + } + + { + // reaction 809: A1CH3 + OH <=> A1OH + CH3 + const amrex::Real k_f = + 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[131]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[14] + g_RT[131] - g_RT[132])) * + (sc[14] * sc[132]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[131] -= qdot; + wdot[132] += qdot; + } + + { + // reaction 810: A1CH3 + OH <=> H + HOA1CH3 + const amrex::Real k_f = + 3.14e-05 * exp((3.37) * logT - (2375.36382059797) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[131]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[3] + g_RT[131] - g_RT[133])) * + (sc[0] * sc[133]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[131] -= qdot; + wdot[133] += qdot; + } + + { + // reaction 811: A1CH3 + O <=> A1CH2 + OH + const amrex::Real k_f = + 1.18e-06 * exp((4.09) * logT - (1280.89273330599) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[131]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[3] - g_RT[128] + g_RT[131])) * + (sc[3] * sc[128]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[128] += qdot; + wdot[131] -= qdot; + } + + { + // reaction 812: A1CH3 + O <=> HOA1CH3 + const amrex::Real k_f = + 1690000 * exp((0.3) * logT - (2215.40633903862) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[131]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[131] - g_RT[133])) * (refC) * (sc[133]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[131] -= qdot; + wdot[133] += qdot; + } + + { + // reaction 813: A1CH3 + O <=> H + OA1CH3 + const amrex::Real k_f = + 16.6 * exp((1.8) * logT - (2000.12018507405) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[131]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[2] + g_RT[131] - g_RT[134])) * + (sc[0] * sc[134]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[131] -= qdot; + wdot[134] += qdot; + } + + { + // reaction 814: A1CH3 + CH3 <=> A1CH2 + CH4 + const amrex::Real k_f = 422000000 * exp(-(11199.6957896497) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[131]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[128] + g_RT[131])) * + (sc[25] * sc[128]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[128] += qdot; + wdot[131] -= qdot; + } + + { + // reaction 815: A1CH3 + HO2 <=> A1CH2 + H2O2 + const amrex::Real k_f = + 0.0933 * exp((2.5) * logT - (7389.49016117606) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[131]); + const amrex::Real qr = k_f * + exp(-(g_RT[7] - g_RT[8] - g_RT[128] + g_RT[131])) * + (sc[8] * sc[128]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[128] += qdot; + wdot[131] -= qdot; + } + + { + // reaction 816: A1- + A1CH3 <=> A1 + A1CH2 + const amrex::Real k_f = 79400000 * exp(-(6013.58508919948) * invT); + const amrex::Real qf = k_f * (sc[90] * sc[131]); + const amrex::Real qr = + k_f * exp(-(-g_RT[60] + g_RT[90] - g_RT[128] + g_RT[131])) * + (sc[60] * sc[128]); + const amrex::Real qdot = qf - qr; + wdot[60] += qdot; + wdot[90] -= qdot; + wdot[128] += qdot; + wdot[131] -= qdot; + } + + { + // reaction 817: A1CH2 + O <=> A1CH2O + const amrex::Real k_f = 228000000; + const amrex::Real qf = k_f * (sc[2] * sc[128]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[128] - g_RT[135])) * (refC) * (sc[135]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[128] -= qdot; + wdot[135] += qdot; + } + + { + // reaction 818: A1CH2 + OH <=> A1CH2OH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[3] * sc[128]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] + g_RT[128] - g_RT[136])) * (refC) * (sc[136]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[128] -= qdot; + wdot[136] += qdot; + } + + { + // reaction 819: A1CH2 + HO2 <=> A1CH2O + OH + const amrex::Real k_f = + 1190 * exp((1.03) * logT - (-1131.75441006145) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[128]); + const amrex::Real qr = k_f * + exp(-(-g_RT[3] + g_RT[7] + g_RT[128] - g_RT[135])) * + (sc[3] * sc[135]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[128] -= qdot; + wdot[135] += qdot; + } + + { + // reaction 820: A1CH2 + C3H3 => A2 + 2 H + const amrex::Real k_f = + 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[128]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[39] -= qdot; + wdot[97] += qdot; + wdot[128] -= qdot; + } + + { + // reaction 821: A1CH2 + O2 <=> A1CHO + OH + const amrex::Real k_f = + 3760000000 * exp((-1.55) * logT - (5697.26812524129) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[128]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[3] + g_RT[128] - g_RT[137])) * + (sc[3] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[128] -= qdot; + wdot[137] += qdot; + } + + { + // reaction 822: A1CH2 + O2 <=> A1O + CH2O + const amrex::Real k_f = + 6.26e+31 * exp((-8.86) * logT - (8344.44946004034) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[128]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[15] + g_RT[128] - g_RT[138])) * + (sc[15] * sc[138]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[15] += qdot; + wdot[128] -= qdot; + wdot[138] += qdot; + } + + { + // reaction 824: A1CH2OH + H <=> A1CH2O + H2 + const amrex::Real k_f = 4.2 * exp((2.1) * logT - (2451.13818613484) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[136]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] - g_RT[135] + g_RT[136])) * + (sc[4] * sc[135]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[135] += qdot; + wdot[136] -= qdot; + } + + { + // reaction 825: A1CH2OH + O <=> A1CH2O + OH + const amrex::Real k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[136]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[3] - g_RT[135] + g_RT[136])) * + (sc[3] * sc[135]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[135] += qdot; + wdot[136] -= qdot; + } + + { + // reaction 826: A1CH2OH + OH <=> A1CH2O + H2O + const amrex::Real k_f = 6.3 * exp((2) * logT - (755.308086706252) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[136]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] - g_RT[135] + g_RT[136])) * + (sc[5] * sc[135]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[135] += qdot; + wdot[136] -= qdot; + } + + { + // reaction 827: A1CH2OH + CH3 <=> A1CH2O + CH4 + const amrex::Real k_f = 10 * exp((1.5) * logT - (5002.09946226537) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[136]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[135] + g_RT[136])) * + (sc[25] * sc[135]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[135] += qdot; + wdot[136] -= qdot; + } + + { + // reaction 828: A1- + CH2O <=> A1 + HCO + const amrex::Real k_f = + 0.0855 * exp((2.19) * logT - (19.2430053003725) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[90]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[15] - g_RT[60] + g_RT[90])) * + (sc[10] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[15] -= qdot; + wdot[60] += qdot; + wdot[90] -= qdot; + } + + { + // reaction 829: A1CH2O <=> A1CHO + H + const amrex::Real k_f = + 5.26e+28 * exp((-5.08) * logT - (11196.0877261558) * invT); + const amrex::Real qf = k_f * (sc[135]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[135] - g_RT[137])) * + (refCinv) * (sc[0] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[135] -= qdot; + wdot[137] += qdot; + } + + { + // reaction 830: A1CH2O <=> A1- + CH2O + const amrex::Real k_f = + 7.21e+33 * exp((-6.21) * logT - (18543.4838132373) * invT); + const amrex::Real qf = k_f * (sc[135]); + const amrex::Real qr = k_f * exp(-(-g_RT[15] - g_RT[90] + g_RT[135])) * + (refCinv) * (sc[15] * sc[90]); + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[90] += qdot; + wdot[135] -= qdot; + } + + { + // reaction 831: A1CH2O <=> A1 + HCO + const amrex::Real k_f = + 2.37e+32 * exp((-6.1) * logT - (14497.5463376675) * invT); + const amrex::Real qf = k_f * (sc[135]); + const amrex::Real qr = k_f * exp(-(-g_RT[10] - g_RT[60] + g_RT[135])) * + (refCinv) * (sc[10] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[60] += qdot; + wdot[135] -= qdot; + } + + { + // reaction 832: A1CH2O + H <=> A1CHO + H2 + const amrex::Real k_f = 13300000; + const amrex::Real qf = k_f * (sc[0] * sc[135]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[135] - g_RT[137])) * + (sc[4] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[135] -= qdot; + wdot[137] += qdot; + } + + { + // reaction 833: A1CH2O + O <=> A1CHO + OH + const amrex::Real k_f = 6670000; + const amrex::Real qf = k_f * (sc[2] * sc[135]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[3] + g_RT[135] - g_RT[137])) * + (sc[3] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[135] -= qdot; + wdot[137] += qdot; + } + + { + // reaction 834: A1CH2O + OH <=> A1CHO + H2O + const amrex::Real k_f = 3330000; + const amrex::Real qf = k_f * (sc[3] * sc[135]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[135] - g_RT[137])) * + (sc[5] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[135] -= qdot; + wdot[137] += qdot; + } + + { + // reaction 835: A1CH2O + O2 <=> A1CHO + HO2 + const amrex::Real k_f = + 2.85e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[135]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[7] + g_RT[135] - g_RT[137])) * + (sc[7] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[135] -= qdot; + wdot[137] += qdot; + } + + { + // reaction 836: A1CHO => A1- + CO + H + const amrex::Real k_f = 2.1e+16 * exp(-(41132.9101342112) * invT); + const amrex::Real qf = k_f * (sc[137]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[9] += qdot; + wdot[90] += qdot; + wdot[137] -= qdot; + } + + { + // reaction 837: A1CHO + H => A1- + CO + H2 + const amrex::Real k_f = + 4090 * exp((1.16) * logT - (1209.93415126087) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[137]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[9] += qdot; + wdot[90] += qdot; + wdot[137] -= qdot; + } + + { + // reaction 838: A1CHO + O => A1- + CO + OH + const amrex::Real k_f = 5840000 * exp(-(910.454816940505) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[137]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[90] += qdot; + wdot[137] -= qdot; + } + + { + // reaction 839: A1CHO + OH => A1- + CO + H2O + const amrex::Real k_f = + 289 * exp((1.35) * logT - (-791.38872164445) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[137]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[90] += qdot; + wdot[137] -= qdot; + } + + { + // reaction 840: A1CHO + O2 => A1- + CO + HO2 + const amrex::Real k_f = + 0.12 * exp((2.5) * logT - (18898.2867877963) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[137]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[9] += qdot; + wdot[90] += qdot; + wdot[137] -= qdot; + } + + { + // reaction 841: A1CHO + HO2 => A1- + CO + H2O2 + const amrex::Real k_f = + 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[137]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[9] += qdot; + wdot[90] += qdot; + wdot[137] -= qdot; + } + + { + // reaction 842: A1CHO + CH3 => A1- + CH4 + CO + const amrex::Real k_f = + 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[137]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[90] += qdot; + wdot[137] -= qdot; + } + + { + // reaction 843: HOA1CH3 <=> H + OA1CH3 + const amrex::Real k_f = + 1.01e+71 * exp((-15.92) * logT - (62796.2416642712) * invT); + const amrex::Real qf = k_f * (sc[133]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[133] - g_RT[134])) * + (refCinv) * (sc[0] * sc[134]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[133] -= qdot; + wdot[134] += qdot; + } + + { + // reaction 844: H + HOA1CH3 <=> H2 + OA1CH3 + const amrex::Real k_f = 115000000 * exp(-(6238.49274581424) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[133]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[133] - g_RT[134])) * + (sc[4] * sc[134]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[133] -= qdot; + wdot[134] += qdot; + } + + { + // reaction 845: HOA1CH3 + O <=> OA1CH3 + OH + const amrex::Real k_f = 28100000 * exp(-(3699.55834799645) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[133]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[3] + g_RT[133] - g_RT[134])) * + (sc[3] * sc[134]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[133] -= qdot; + wdot[134] += qdot; + } + + { + // reaction 846: HOA1CH3 + OH <=> H2O + OA1CH3 + const amrex::Real k_f = 2.95 * exp((2) * logT - (-660.290715869005) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[133]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[133] - g_RT[134])) * + (sc[5] * sc[134]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[133] -= qdot; + wdot[134] += qdot; + } + + { + // reaction 847: OA1CH3 => C5H4CH2 + CO + H + const amrex::Real k_f = 29000000000 * exp(-(18329.400347104) * invT); + const amrex::Real qf = k_f * (sc[134]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[9] += qdot; + wdot[89] += qdot; + wdot[134] -= qdot; + } + + { + // reaction 848: A1CH3 <=> A1CH3* + H + const amrex::Real k_f = + 8.39e+60 * exp((-12.48) * logT - (74519.1217570248) * invT); + const amrex::Real qf = k_f * (sc[131]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[131] - g_RT[139])) * + (refCinv) * (sc[0] * sc[139]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[131] -= qdot; + wdot[139] += qdot; + } + + { + // reaction 849: A1CH3 + H <=> A1CH3* + H2 + const amrex::Real k_f = 391 * exp((1.8) * logT - (8228.98639607145) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[131]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[131] - g_RT[139])) * + (sc[4] * sc[139]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[131] -= qdot; + wdot[139] += qdot; + } + + { + // reaction 850: A1CH3 + O <=> A1CH3* + OH + const amrex::Real k_f = 26000000 * exp(-(7396.7062881637) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[131]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[3] + g_RT[131] - g_RT[139])) * + (sc[3] * sc[139]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[131] -= qdot; + wdot[139] += qdot; + } + + { + // reaction 851: A1CH3 + OH <=> A1CH3* + H2O + const amrex::Real k_f = + 0.0136 * exp((2.69) * logT - (311.501180466438) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[131]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[131] - g_RT[139])) * + (sc[5] * sc[139]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[131] -= qdot; + wdot[139] += qdot; + } + + { + // reaction 852: A1CH3 + CH3 <=> A1CH3* + CH4 + const amrex::Real k_f = + 1.79e-08 * exp((4.46) * logT - (6862.70282674505) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[131]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[131] - g_RT[139])) * + (sc[25] * sc[139]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[131] -= qdot; + wdot[139] += qdot; + } + + { + // reaction 853: A1CH3* + O <=> OA1CH3 + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[2] * sc[139]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[134] + g_RT[139])) * (refC) * (sc[134]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[134] += qdot; + wdot[139] -= qdot; + } + + { + // reaction 854: A1CH3* + OH <=> H + OA1CH3 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[139]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[3] - g_RT[134] + g_RT[139])) * + (sc[0] * sc[134]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[134] += qdot; + wdot[139] -= qdot; + } + + { + // reaction 855: A1CH3* + HO2 <=> OA1CH3 + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[7] * sc[139]); + const amrex::Real qr = k_f * + exp(-(-g_RT[3] + g_RT[7] - g_RT[134] + g_RT[139])) * + (sc[3] * sc[134]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[134] += qdot; + wdot[139] -= qdot; + } + + { + // reaction 856: A1CH3* + O2 <=> O + OA1CH3 + const amrex::Real k_f = + 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[139]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[2] - g_RT[134] + g_RT[139])) * + (sc[2] * sc[134]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[134] += qdot; + wdot[139] -= qdot; + } + + { + // reaction 857: A1CH3* + O2 => C5H4CH2 + CO2 + H + const amrex::Real k_f = + 25500000 * exp((-0.44) * logT - (-829.874732245195) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[139]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[6] += qdot; + wdot[89] += qdot; + wdot[139] -= qdot; + } + + { + // reaction 858: A1CH3* + O2 => C2H3 + 2 CO + P-C3H4 + const amrex::Real k_f = + 25500000 * exp((-0.44) * logT - (-829.874732245195) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[139]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += 2.000000 * qdot; + wdot[27] += qdot; + wdot[40] += qdot; + wdot[139] -= qdot; + } + + { + // reaction 859: A1C2H4 + H <=> A1C2H5 + const amrex::Real k_f = 36100000; + const amrex::Real qf = k_f * (sc[0] * sc[140]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[140] - g_RT[141])) * (refC) * (sc[141]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[140] -= qdot; + wdot[141] += qdot; + } + + { + // reaction 860: A1CH2 + CH3 <=> A1C2H5 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[14] * sc[128]); + const amrex::Real qr = + k_f * exp(-(g_RT[14] + g_RT[128] - g_RT[141])) * (refC) * (sc[141]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[128] -= qdot; + wdot[141] += qdot; + } + + { + // reaction 861: A1- + C2H5 <=> A1C2H5 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[29] * sc[90]); + const amrex::Real qr = + k_f * exp(-(g_RT[29] + g_RT[90] - g_RT[141])) * (refC) * (sc[141]); + const amrex::Real qdot = qf - qr; + wdot[29] -= qdot; + wdot[90] -= qdot; + wdot[141] += qdot; + } + + { + // reaction 862: A1C2H5 + H <=> A1 + C2H5 + const amrex::Real k_f = + 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[141]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[29] - g_RT[60] + g_RT[141])) * + (sc[29] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[29] += qdot; + wdot[60] += qdot; + wdot[141] -= qdot; + } + + { + // reaction 863: A1C2H5 + OH <=> A1OH + C2H5 + const amrex::Real k_f = + 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[141]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[29] - g_RT[132] + g_RT[141])) * + (sc[29] * sc[132]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[29] += qdot; + wdot[132] += qdot; + wdot[141] -= qdot; + } + + { + // reaction 864: A1C2H5 + H <=> A1C2H4 + H2 + const amrex::Real k_f = + 4.83e-08 * exp((4.71) * logT - (3125.86115597913) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[141]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] - g_RT[140] + g_RT[141])) * + (sc[4] * sc[140]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[140] += qdot; + wdot[141] -= qdot; + } + + { + // reaction 865: A1C2H5 + O <=> A1C2H4 + OH + const amrex::Real k_f = + 1.96e-06 * exp((4.09) * logT - (1280.89273330599) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[141]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[3] - g_RT[140] + g_RT[141])) * + (sc[3] * sc[140]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[140] += qdot; + wdot[141] -= qdot; + } + + { + // reaction 866: A1C2H5 + OH <=> A1C2H4 + H2O + const amrex::Real k_f = + 4.47 * exp((2.01) * logT - (184.01627035147) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[141]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] - g_RT[140] + g_RT[141])) * + (sc[5] * sc[140]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[140] += qdot; + wdot[141] -= qdot; + } + + { + // reaction 867: A1C2H5 + HO2 <=> A1C2H4 + H2O2 + const amrex::Real k_f = + 0.00803 * exp((2.6) * logT - (6999.8092395102) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[141]); + const amrex::Real qr = k_f * + exp(-(g_RT[7] - g_RT[8] - g_RT[140] + g_RT[141])) * + (sc[8] * sc[140]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[140] += qdot; + wdot[141] -= qdot; + } + + { + // reaction 868: A1C2H5 + CH3 <=> A1C2H4 + CH4 + const amrex::Real k_f = + 7.53e-07 * exp((3.65) * logT - (3599.73022583411) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[141]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[140] + g_RT[141])) * + (sc[25] * sc[140]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[140] += qdot; + wdot[141] -= qdot; + } + + { + // reaction 869: A1C2H4 <=> A1- + C2H4 + const amrex::Real k_f = + 172000000000 * exp((0.78) * logT - (19476.7947311387) * invT); + const amrex::Real qf = k_f * (sc[140]); + const amrex::Real qr = k_f * exp(-(-g_RT[28] - g_RT[90] + g_RT[140])) * + (refCinv) * (sc[28] * sc[90]); + const amrex::Real qdot = qf - qr; + wdot[28] += qdot; + wdot[90] += qdot; + wdot[140] -= qdot; + } + + { + // reaction 870: A1C2H4 <=> A1C2H3 + H + const amrex::Real k_f = + 3790000 * exp((2.08) * logT - (16156.0931143266) * invT); + const amrex::Real qf = k_f * (sc[140]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[92] + g_RT[140])) * + (refCinv) * (sc[0] * sc[92]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[92] += qdot; + wdot[140] -= qdot; + } + + { + // reaction 871: A1C2H4 + H <=> A1C2H3 + H2 + const amrex::Real k_f = 1670000; + const amrex::Real qf = k_f * (sc[0] * sc[140]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[92] + g_RT[140])) * (sc[4] * sc[92]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[92] += qdot; + wdot[140] -= qdot; + } + + { + // reaction 872: A1C2H4 + OH <=> A1C2H3 + H2O + const amrex::Real k_f = 24100000; + const amrex::Real qf = k_f * (sc[3] * sc[140]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[92] + g_RT[140])) * (sc[5] * sc[92]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[92] += qdot; + wdot[140] -= qdot; + } + + { + // reaction 873: A1C2H4 + CH3 <=> A1C2H3 + CH4 + const amrex::Real k_f = 3310000 * exp(-(-387.275546003312) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[140]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[92] + g_RT[140])) * + (sc[25] * sc[92]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[92] += qdot; + wdot[140] -= qdot; + } + + { + // reaction 874: A1C2H4 + O2 <=> A1C2H3 + HO2 + const amrex::Real k_f = + 37000000000 * exp((-1.63) * logT - (1719.88385605406) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[140]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] - g_RT[92] + g_RT[140])) * (sc[7] * sc[92]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[92] += qdot; + wdot[140] -= qdot; + } + + { + // reaction 875: A1C2H4 + O <=> A1CH2 + CH2O + const amrex::Real k_f = + 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[140]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[15] - g_RT[128] + g_RT[140])) * + (sc[15] * sc[128]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[15] += qdot; + wdot[128] += qdot; + wdot[140] -= qdot; + } + + { + // reaction 876: A1C2H4 + O <=> A1CHO + CH3 + const amrex::Real k_f = + 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[140]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[137] + g_RT[140])) * + (sc[14] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[137] += qdot; + wdot[140] -= qdot; + } + + { + // reaction 877: A1C2H4 + HO2 => A1CH2 + CH2O + OH + const amrex::Real k_f = 7000000 * exp(-(-502.733577805547) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[140]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[15] += qdot; + wdot[128] += qdot; + wdot[140] -= qdot; + } + + { + // reaction 878: A1C2H4 + O2 => C8H9O2 + const amrex::Real k_f = + 4.82e+30 * exp((-8.23) * logT - (2600.27147721273) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[140]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[140] -= qdot; + wdot[142] += qdot; + } + + { + // reaction 879: A1C2H4 + O2 => A1CH2 + HCO + OH + const amrex::Real k_f = + 0.0388 * exp((1.84) * logT - (-291.055487334792) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[140]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[10] += qdot; + wdot[128] += qdot; + wdot[140] -= qdot; + } + + { + // reaction 880: C8H9O2 => A1C2H4 + O2 + const amrex::Real k_f = + 1.21e+45 * exp((-10.15) * logT - (20538.7932469863) * invT); + const amrex::Real qf = k_f * (sc[142]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[140] += qdot; + wdot[142] -= qdot; + } + + { + // reaction 881: C8H9O2 => A1C2H3 + HO2 + const amrex::Real k_f = + 2.45e+25 * exp((-4.48) * logT - (16408.6625910607) * invT); + const amrex::Real qf = k_f * (sc[142]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] += qdot; + wdot[92] += qdot; + wdot[142] -= qdot; + } + + { + // reaction 882: C8H9O2 => A1CH2 + HCO + OH + const amrex::Real k_f = + 12300000000000 * exp((-1.12) * logT - (13594.3076477147) * invT); + const amrex::Real qf = k_f * (sc[142]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[10] += qdot; + wdot[128] += qdot; + wdot[142] -= qdot; + } + + { + // reaction 883: C8H9O2 => C8H8OOH + const amrex::Real k_f = + 0.0545 * exp((3.57) * logT - (8100.2987981252) * invT); + const amrex::Real qf = k_f * (sc[142]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[142] -= qdot; + wdot[143] += qdot; + } + + { + // reaction 884: C8H8OOH + O2 => OC8H7OOH + OH + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[1] * sc[143]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[143] -= qdot; + wdot[144] += qdot; + } + + { + // reaction 885: OC8H7OOH => A1- + CH2O + CO + OH + const amrex::Real k_f = 630000000000000 * exp(-(21660.9261543976) * invT); + const amrex::Real qf = k_f * (sc[144]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[15] += qdot; + wdot[90] += qdot; + wdot[144] -= qdot; + } + + { + // reaction 886: A1C2H3 => A1 + H2C2 + const amrex::Real k_f = 240000000000000 * exp(-(39316.8112516552) * invT); + const amrex::Real qf = k_f * (sc[92]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[33] += qdot; + wdot[60] += qdot; + wdot[92] -= qdot; + } + + { + // reaction 887: A1C2H3 + O <=> A1CH2 + HCO + const amrex::Real k_f = 51 * exp((1.66) * logT - (330.749217933468) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[92]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] + g_RT[92] - g_RT[128])) * + (sc[10] * sc[128]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[92] -= qdot; + wdot[128] += qdot; + } + + { + // reaction 888: A1C2H3 + CH3 <=> A1C2H2 + CH4 + const amrex::Real k_f = 0.114 * exp((2) * logT - (4629.25617023733) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[92]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] - g_RT[91] + g_RT[92])) * + (sc[25] * sc[91]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[91] += qdot; + wdot[92] -= qdot; + } + + { + // reaction 889: A1C2H3 + OH <=> A1CHO + CH3 + const amrex::Real k_f = + 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[92]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[14] + g_RT[92] - g_RT[137])) * + (sc[14] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[92] -= qdot; + wdot[137] += qdot; + } + + { + // reaction 890: A1C2H3 + OH <=> A1CH2 + CH2O + const amrex::Real k_f = + 1.88e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[92]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[15] + g_RT[92] - g_RT[128])) * + (sc[15] * sc[128]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[15] += qdot; + wdot[92] -= qdot; + wdot[128] += qdot; + } + + { + // reaction 891: A1C2H3 + OH <=> A1OH + C2H3 + const amrex::Real k_f = + 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[92]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[27] + g_RT[92] - g_RT[132])) * + (sc[27] * sc[132]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[27] += qdot; + wdot[92] -= qdot; + wdot[132] += qdot; + } + + { + // reaction 892: A1C2H3 + O <=> A1C2H3* + OH + const amrex::Real k_f = 13300000 * exp(-(7396.7062881637) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[92]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[92] - g_RT[95])) * (sc[3] * sc[95]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[92] -= qdot; + wdot[95] += qdot; + } + + { + // reaction 893: A1C2H2 + O <=> A1CH2 + CO + const amrex::Real k_f = + 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[91]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[9] + g_RT[91] - g_RT[128])) * + (sc[9] * sc[128]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[91] -= qdot; + wdot[128] += qdot; + } + + { + // reaction 894: A1C2H2 + O2 <=> A1C2H + HO2 + const amrex::Real k_f = + 0.67 * exp((1.61) * logT - (-193.637773001656) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[91]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[91] - g_RT[93])) * (sc[7] * sc[93]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[91] -= qdot; + wdot[93] += qdot; + } + + { + // reaction 895: A1C2H2 + O2 => A1CH2 + CO + O + const amrex::Real k_f = + 303000 * exp((0.29) * logT - (6.0134391563664) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[91]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[9] += qdot; + wdot[91] -= qdot; + wdot[128] += qdot; + } + + { + // reaction 896: A1C2H2 + O2 <=> A1CHO + HCO + const amrex::Real k_f = + 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[91]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[10] + g_RT[91] - g_RT[137])) * + (sc[10] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[10] += qdot; + wdot[91] -= qdot; + wdot[137] += qdot; + } + + { + // reaction 897: A1C2H + OH <=> A1 + HCCO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[3] * sc[93]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[16] - g_RT[60] + g_RT[93])) * + (sc[16] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[60] += qdot; + wdot[93] -= qdot; + } + + { + // reaction 898: A1CH3CH3 <=> A1CH3CH2 + H + const amrex::Real k_f = + 2.5e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); + const amrex::Real qf = k_f * (sc[145]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[145] - g_RT[146])) * + (refCinv) * (sc[0] * sc[146]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[145] -= qdot; + wdot[146] += qdot; + } + + { + // reaction 899: A1CH3CH3 <=> A1CH3* + CH3 + const amrex::Real k_f = + 4.32e+29 * exp((-3.58) * logT - (55436.818698877) * invT); + const amrex::Real qf = k_f * (sc[145]); + const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[139] + g_RT[145])) * + (refCinv) * (sc[14] * sc[139]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[139] += qdot; + wdot[145] -= qdot; + } + + { + // reaction 900: A1CH3CH3 + H <=> A1CH3CH2 + H2 + const amrex::Real k_f = + 1.29e-05 * exp((3.98) * logT - (1703.04622641623) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[145]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[145] - g_RT[146])) * + (sc[4] * sc[146]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[145] -= qdot; + wdot[146] += qdot; + } + + { + // reaction 901: A1CH3CH3 + O <=> A1CH3CH2 + OH + const amrex::Real k_f = + 2.36e-06 * exp((4.09) * logT - (1280.89273330599) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[145]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[3] + g_RT[145] - g_RT[146])) * + (sc[3] * sc[146]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[145] -= qdot; + wdot[146] += qdot; + } + + { + // reaction 902: A1CH3CH3 + OH <=> A1CH3CH2 + H2O + const amrex::Real k_f = + 0.354 * exp((2.39) * logT - (-303.082365647525) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[145]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[145] - g_RT[146])) * + (sc[5] * sc[146]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[145] -= qdot; + wdot[146] += qdot; + } + + { + // reaction 903: A1CH3CH3 + O2 <=> A1CH3CH2 + HO2 + const amrex::Real k_f = + 43.6 * exp((2.5) * logT - (23170.3396399788) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[145]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[7] + g_RT[145] - g_RT[146])) * + (sc[7] * sc[146]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[145] -= qdot; + wdot[146] += qdot; + } + + { + // reaction 904: A1CH3CH3 + HO2 <=> A1CH3CH2 + H2O2 + const amrex::Real k_f = + 0.187 * exp((2.5) * logT - (7389.49016117606) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[145]); + const amrex::Real qr = k_f * + exp(-(g_RT[7] - g_RT[8] + g_RT[145] - g_RT[146])) * + (sc[8] * sc[146]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[145] -= qdot; + wdot[146] += qdot; + } + + { + // reaction 905: A1CH3CH3 + CH3 <=> A1CH3CH2 + CH4 + const amrex::Real k_f = 844000000 * exp(-(11199.6957896497) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[145]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[145] - g_RT[146])) * + (sc[25] * sc[146]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[145] -= qdot; + wdot[146] += qdot; + } + + { + // reaction 906: A1CH3CH3 + H <=> A1CH3 + CH3 + const amrex::Real k_f = + 4.62 * exp((2.17) * logT - (2095.13252374463) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[145]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[14] - g_RT[131] + g_RT[145])) * + (sc[14] * sc[131]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] += qdot; + wdot[131] += qdot; + wdot[145] -= qdot; + } + + { + // reaction 907: A1CH3CH3 + OH <=> CH3 + HOA1CH3 + const amrex::Real k_f = + 0.00157 * exp((2.88) * logT - (1621.26345388965) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[145]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[14] - g_RT[133] + g_RT[145])) * + (sc[14] * sc[133]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[133] += qdot; + wdot[145] -= qdot; + } + + { + // reaction 908: A1CH3CH3 + O => A1CH3 + CO + 2 H + const amrex::Real k_f = + 182 * exp((1.55) * logT - (1555.11059100296) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[145]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[131] += qdot; + wdot[145] -= qdot; + } + + { + // reaction 909: A1CH3CH2 => A1 + C2H2 + H + const amrex::Real k_f = 820000000000000 * exp(-(40597.7039849612) * invT); + const amrex::Real qf = k_f * (sc[146]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[19] += qdot; + wdot[60] += qdot; + wdot[146] -= qdot; + } + + { + // reaction 910: A1CH3CH2 + H <=> A1CH3* + CH3 + const amrex::Real k_f = + 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[146]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[14] - g_RT[139] + g_RT[146])) * + (sc[14] * sc[139]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] += qdot; + wdot[139] += qdot; + wdot[146] -= qdot; + } + + { + // reaction 911: A1CH3CH2 + O <=> A1CH3CHO + H + const amrex::Real k_f = + 4370000000000 * exp((-1.34) * logT - (801.010224294637) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[146]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[2] + g_RT[146] - g_RT[147])) * + (sc[0] * sc[147]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[146] -= qdot; + wdot[147] += qdot; + } + + { + // reaction 912: A1CH3CH2 + O <=> A1CH3* + CH2O + const amrex::Real k_f = + 5.99e+17 * exp((-2.47) * logT - (8148.40631137613) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[146]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[15] - g_RT[139] + g_RT[146])) * + (sc[15] * sc[139]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[15] += qdot; + wdot[139] += qdot; + wdot[146] -= qdot; + } + + { + // reaction 913: A1CH3CH2 + O <=> A1CH3 + HCO + const amrex::Real k_f = + 1.97e+16 * exp((-2.36) * logT - (4102.46883580632) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[146]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] - g_RT[131] + g_RT[146])) * + (sc[10] * sc[131]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[131] += qdot; + wdot[146] -= qdot; + } + + { + // reaction 914: A1CH3CH2 + OH => A1CH3CHO + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[3] * sc[146]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[146] -= qdot; + wdot[147] += qdot; + } + + { + // reaction 915: A1CH3CH2 + O2 <=> A1CH3CHO + OH + const amrex::Real k_f = + 0.000138 * exp((2.42) * logT - (3744.05779775357) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[146]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[3] + g_RT[146] - g_RT[147])) * + (sc[3] * sc[147]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[146] -= qdot; + wdot[147] += qdot; + } + + { + // reaction 916: A1CH3CH2 + O2 <=> CH2O + OA1CH3 + const amrex::Real k_f = + 0.00657 * exp((1.87) * logT - (2517.28601685487) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[146]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[15] - g_RT[134] + g_RT[146])) * + (sc[15] * sc[134]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[15] += qdot; + wdot[134] += qdot; + wdot[146] -= qdot; + } + + { + // reaction 917: A1CH3CH2 + HO2 => A1CH3CHO + H + OH + const amrex::Real k_f = + 22800000 * exp((-0.31) * logT - (-330.749217933468) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[146]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[146] -= qdot; + wdot[147] += qdot; + } + + { + // reaction 918: A1CH3CH2 + HO2 => A1CH3* + CH2O + OH + const amrex::Real k_f = + 3130000000000 * exp((-1.44) * logT - (7016.64686914803) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[146]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[15] += qdot; + wdot[139] += qdot; + wdot[146] -= qdot; + } + + { + // reaction 919: A1CH3CH2 + HO2 => A1CH3 + HCO + OH + const amrex::Real k_f = + 103000000000 * exp((-1.33) * logT - (2970.70939357821) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[146]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[10] += qdot; + wdot[131] += qdot; + wdot[146] -= qdot; + } + + { + // reaction 920: A1CH3CH2 + C3H3 => A2CH3 + 2 H + const amrex::Real k_f = + 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[146]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[39] -= qdot; + wdot[146] -= qdot; + wdot[148] += qdot; + } + + { + // reaction 921: A1CH3CHO <=> A1CHOCH2 + H + const amrex::Real k_f = + 1.25e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); + const amrex::Real qf = k_f * (sc[147]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[147] - g_RT[149])) * + (refCinv) * (sc[0] * sc[149]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[147] -= qdot; + wdot[149] += qdot; + } + + { + // reaction 922: A1CH3CHO => A1- + CH3 + CO + const amrex::Real k_f = + 2.16e+29 * exp((-3.58) * logT - (55436.818698877) * invT); + const amrex::Real qf = k_f * (sc[147]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[90] += qdot; + wdot[147] -= qdot; + } + + { + // reaction 923: A1CH3CHO => A1CH3* + CO + H + const amrex::Real k_f = 2.1e+16 * exp(-(41132.9101342112) * invT); + const amrex::Real qf = k_f * (sc[147]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[9] += qdot; + wdot[139] += qdot; + wdot[147] -= qdot; + } + + { + // reaction 924: A1CH3CHO + H <=> A1CHOCH2 + H2 + const amrex::Real k_f = + 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[147]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[147] - g_RT[149])) * + (sc[4] * sc[149]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[147] -= qdot; + wdot[149] += qdot; + } + + { + // reaction 925: A1CH3CHO + O <=> A1CHOCH2 + OH + const amrex::Real k_f = + 1.18e-06 * exp((4.09) * logT - (1280.89273330599) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[147]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[3] + g_RT[147] - g_RT[149])) * + (sc[3] * sc[149]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[147] -= qdot; + wdot[149] += qdot; + } + + { + // reaction 926: A1CH3CHO + OH <=> A1CHOCH2 + H2O + const amrex::Real k_f = + 0.177 * exp((2.39) * logT - (-303.082365647525) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[147]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[147] - g_RT[149])) * + (sc[5] * sc[149]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[147] -= qdot; + wdot[149] += qdot; + } + + { + // reaction 927: A1CH3CHO + O2 <=> A1CHOCH2 + HO2 + const amrex::Real k_f = + 21.8 * exp((2.5) * logT - (23170.3396399788) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[147]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[7] + g_RT[147] - g_RT[149])) * + (sc[7] * sc[149]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[147] -= qdot; + wdot[149] += qdot; + } + + { + // reaction 928: A1CH3CHO + HO2 <=> A1CHOCH2 + H2O2 + const amrex::Real k_f = + 0.0933 * exp((2.5) * logT - (7389.49016117606) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[147]); + const amrex::Real qr = k_f * + exp(-(g_RT[7] - g_RT[8] + g_RT[147] - g_RT[149])) * + (sc[8] * sc[149]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[147] -= qdot; + wdot[149] += qdot; + } + + { + // reaction 929: A1CH3CHO + CH3 <=> A1CHOCH2 + CH4 + const amrex::Real k_f = 422000000 * exp(-(11199.6957896497) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[147]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[147] - g_RT[149])) * + (sc[25] * sc[149]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[147] -= qdot; + wdot[149] += qdot; + } + + { + // reaction 930: A1CH3CHO + H => A1CH3* + CO + H2 + const amrex::Real k_f = + 4090 * exp((1.16) * logT - (1209.93415126087) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[147]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[9] += qdot; + wdot[139] += qdot; + wdot[147] -= qdot; + } + + { + // reaction 931: A1CH3CHO + O => A1CH3* + CO + OH + const amrex::Real k_f = 5840000 * exp(-(910.454816940505) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[147]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[139] += qdot; + wdot[147] -= qdot; + } + + { + // reaction 932: A1CH3CHO + OH => A1CH3* + CO + H2O + const amrex::Real k_f = + 289 * exp((1.35) * logT - (-791.38872164445) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[147]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[139] += qdot; + wdot[147] -= qdot; + } + + { + // reaction 933: A1CH3CHO + O2 => A1CH3* + CO + HO2 + const amrex::Real k_f = + 0.12 * exp((2.5) * logT - (18898.2867877963) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[147]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[9] += qdot; + wdot[139] += qdot; + wdot[147] -= qdot; + } + + { + // reaction 934: A1CH3CHO + HO2 => A1CH3* + CO + H2O2 + const amrex::Real k_f = + 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[147]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[9] += qdot; + wdot[139] += qdot; + wdot[147] -= qdot; + } + + { + // reaction 935: A1CH3CHO + CH3 => A1CH3* + CH4 + CO + const amrex::Real k_f = + 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[147]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[139] += qdot; + wdot[147] -= qdot; + } + + { + // reaction 936: A1CH3CHO + H <=> A1CH3 + HCO + const amrex::Real k_f = + 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[147]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[10] - g_RT[131] + g_RT[147])) * + (sc[10] * sc[131]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[10] += qdot; + wdot[131] += qdot; + wdot[147] -= qdot; + } + + { + // reaction 937: A1CH3CHO + H <=> A1CHO + CH3 + const amrex::Real k_f = + 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[147]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[14] - g_RT[137] + g_RT[147])) * + (sc[14] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] += qdot; + wdot[137] += qdot; + wdot[147] -= qdot; + } + + { + // reaction 938: A1CH3CHO + OH <=> HCO + HOA1CH3 + const amrex::Real k_f = + 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[147]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[10] - g_RT[133] + g_RT[147])) * + (sc[10] * sc[133]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[133] += qdot; + wdot[147] -= qdot; + } + + { + // reaction 939: A1CH3CHO + OH => A1O + CH3 + CO + H + const amrex::Real k_f = + 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[147]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[138] += qdot; + wdot[147] -= qdot; + } + + { + // reaction 940: A1CHOCH2 + O <=> A1CHOCHO + H + const amrex::Real k_f = + 4370000000000 * exp((-1.34) * logT - (801.010224294637) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[149]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[2] + g_RT[149] - g_RT[150])) * + (sc[0] * sc[150]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[149] -= qdot; + wdot[150] += qdot; + } + + { + // reaction 941: A1CHOCH2 + O => A1- + CH2O + CO + const amrex::Real k_f = + 5.99e+17 * exp((-2.47) * logT - (8148.40631137613) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[149]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[15] += qdot; + wdot[90] += qdot; + wdot[149] -= qdot; + } + + { + // reaction 942: A1CHOCH2 + O <=> A1CHO + HCO + const amrex::Real k_f = + 1.97e+16 * exp((-2.36) * logT - (4102.46883580632) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[149]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] - g_RT[137] + g_RT[149])) * + (sc[10] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[137] += qdot; + wdot[149] -= qdot; + } + + { + // reaction 943: A1CHOCH2 + OH => A1CHOCHO + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[3] * sc[149]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[149] -= qdot; + wdot[150] += qdot; + } + + { + // reaction 944: A1CHOCH2 + O2 <=> A1CHOCHO + OH + const amrex::Real k_f = + 0.000138 * exp((2.42) * logT - (3846.28626341179) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[149]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[3] + g_RT[149] - g_RT[150])) * + (sc[3] * sc[150]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[149] -= qdot; + wdot[150] += qdot; + } + + { + // reaction 945: A1CHOCH2 + HO2 => A1CHOCHO + H + OH + const amrex::Real k_f = + 1190 * exp((1.03) * logT - (-1131.75441006145) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[149]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[149] -= qdot; + wdot[150] += qdot; + } + + { + // reaction 946: A1CHOCHO => A1- + 2 CO + H + const amrex::Real k_f = 4.2e+16 * exp(-(41132.9101342112) * invT); + const amrex::Real qf = k_f * (sc[150]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[9] += 2.000000 * qdot; + wdot[90] += qdot; + wdot[150] -= qdot; + } + + { + // reaction 953: A1CHOCHO + H <=> A1CHO + HCO + const amrex::Real k_f = + 4.62 * exp((2.17) * logT - (2095.13252374463) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[150]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[10] - g_RT[137] + g_RT[150])) * + (sc[10] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[10] += qdot; + wdot[137] += qdot; + wdot[150] -= qdot; + } + + { + // reaction 954: A1CHOCHO + OH => A1O + CO + H + HCO + const amrex::Real k_f = + 0.00157 * exp((2.88) * logT - (1621.26345388965) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[150]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[10] += qdot; + wdot[138] += qdot; + wdot[150] -= qdot; + } + + { + // reaction 955: A2CH3 + H <=> A2 + CH3 + const amrex::Real k_f = + 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[148]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[14] - g_RT[97] + g_RT[148])) * + (sc[14] * sc[97]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] += qdot; + wdot[97] += qdot; + wdot[148] -= qdot; + } + + { + // reaction 956: A2CH3 + OH <=> A2OH + CH3 + const amrex::Real k_f = + 0.000783 * exp((2.88) * logT - (1621.26345388965) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[148]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[14] + g_RT[148] - g_RT[151])) * + (sc[14] * sc[151]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[148] -= qdot; + wdot[151] += qdot; + } + + { + // reaction 957: A2CH3 <=> A2CH2 + H + const amrex::Real k_f = + 1.25e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); + const amrex::Real qf = k_f * (sc[148]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[148] - g_RT[152])) * + (refCinv) * (sc[0] * sc[152]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[148] -= qdot; + wdot[152] += qdot; + } + + { + // reaction 958: A2CH3 <=> A2- + CH3 + const amrex::Real k_f = + 3.2e+34 * exp((-5.02) * logT - (57493.4652120209) * invT); + const amrex::Real qf = k_f * (sc[148]); + const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[96] + g_RT[148])) * + (refCinv) * (sc[14] * sc[96]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[96] += qdot; + wdot[148] -= qdot; + } + + { + // reaction 959: A2CH2 + H <=> A2- + CH3 + const amrex::Real k_f = + 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[152]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[14] - g_RT[96] + g_RT[152])) * + (sc[14] * sc[96]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] += qdot; + wdot[96] += qdot; + wdot[152] -= qdot; + } + + { + // reaction 960: A2CH2 <=> C2H2 + C9H7 + const amrex::Real k_f = 820000000000000 * exp(-(40597.7039849612) * invT); + const amrex::Real qf = k_f * (sc[152]); + const amrex::Real qr = k_f * exp(-(-g_RT[19] - g_RT[127] + g_RT[152])) * + (refCinv) * (sc[19] * sc[127]); + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[127] += qdot; + wdot[152] -= qdot; + } + + { + // reaction 961: A2CH3 + H <=> A2CH2 + H2 + const amrex::Real k_f = + 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[148]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[148] - g_RT[152])) * + (sc[4] * sc[152]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[148] -= qdot; + wdot[152] += qdot; + } + + { + // reaction 962: A2CH3 + O <=> A2CH2 + OH + const amrex::Real k_f = + 1.18e-06 * exp((4.09) * logT - (1280.89273330599) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[148]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[3] + g_RT[148] - g_RT[152])) * + (sc[3] * sc[152]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[148] -= qdot; + wdot[152] += qdot; + } + + { + // reaction 963: A2CH3 + OH <=> A2CH2 + H2O + const amrex::Real k_f = + 0.177 * exp((2.39) * logT - (-303.082365647525) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[148]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[148] - g_RT[152])) * + (sc[5] * sc[152]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[148] -= qdot; + wdot[152] += qdot; + } + + { + // reaction 964: A2CH3 + O2 <=> A2CH2 + HO2 + const amrex::Real k_f = + 21.8 * exp((2.5) * logT - (23170.3396399788) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[148]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[7] + g_RT[148] - g_RT[152])) * + (sc[7] * sc[152]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[148] -= qdot; + wdot[152] += qdot; + } + + { + // reaction 965: A2CH3 + CH3 <=> A2CH2 + CH4 + const amrex::Real k_f = 422000000 * exp(-(11199.6957896497) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[148]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[148] - g_RT[152])) * + (sc[25] * sc[152]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[148] -= qdot; + wdot[152] += qdot; + } + + { + // reaction 966: A2CH3 + HO2 <=> A2CH2 + H2O2 + const amrex::Real k_f = + 0.0933 * exp((2.5) * logT - (7389.49016117606) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[148]); + const amrex::Real qr = k_f * + exp(-(g_RT[7] - g_RT[8] + g_RT[148] - g_RT[152])) * + (sc[8] * sc[152]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[148] -= qdot; + wdot[152] += qdot; + } + + { + // reaction 967: A2CH3 + O => A2 + CO + 2 H + const amrex::Real k_f = 11000000 * exp(-(2280.35148192738) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[148]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[97] += qdot; + wdot[148] -= qdot; + } + + { + // reaction 968: A2CH3 + O => C9H7 + CH3 + CO + const amrex::Real k_f = 14700000 * exp(-(2280.35148192738) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[148]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[127] += qdot; + wdot[148] -= qdot; + } + + { + // reaction 969: A2CH2 + O <=> A2CH2O + const amrex::Real k_f = 228000000; + const amrex::Real qf = k_f * (sc[2] * sc[152]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[152] - g_RT[153])) * (refC) * (sc[153]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[152] -= qdot; + wdot[153] += qdot; + } + + { + // reaction 970: A2CH2 + OH => A2CH2O + H + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[3] * sc[152]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[152] -= qdot; + wdot[153] += qdot; + } + + { + // reaction 971: A2CH2 + HO2 <=> A2CH2O + OH + const amrex::Real k_f = + 1190 * exp((1.03) * logT - (-1131.75441006145) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[152]); + const amrex::Real qr = k_f * + exp(-(-g_RT[3] + g_RT[7] + g_RT[152] - g_RT[153])) * + (sc[3] * sc[153]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[152] -= qdot; + wdot[153] += qdot; + } + + { + // reaction 972: A2CH2 + C3H3 => A3 + 2 H + const amrex::Real k_f = + 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[152]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[39] -= qdot; + wdot[113] += qdot; + wdot[152] -= qdot; + } + + { + // reaction 973: A2CH2 + O2 <=> A2CHO + OH + const amrex::Real k_f = + 3760000000 * exp((-1.55) * logT - (5697.26812524129) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[152]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[3] + g_RT[152] - g_RT[154])) * + (sc[3] * sc[154]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[152] -= qdot; + wdot[154] += qdot; + } + + { + // reaction 974: A2CH2 + O2 <=> A2O + CH2O + const amrex::Real k_f = + 3080 * exp((0.37) * logT - (8509.22272509144) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[152]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[15] + g_RT[152] - g_RT[155])) * + (sc[15] * sc[155]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[15] += qdot; + wdot[152] -= qdot; + wdot[155] += qdot; + } + + { + // reaction 975: A2CH2O <=> A2CHO + H + const amrex::Real k_f = + 5.26e+28 * exp((-5.08) * logT - (11196.0877261558) * invT); + const amrex::Real qf = k_f * (sc[153]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[153] - g_RT[154])) * + (refCinv) * (sc[0] * sc[154]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[153] -= qdot; + wdot[154] += qdot; + } + + { + // reaction 976: A2CH2O <=> A2- + CH2O + const amrex::Real k_f = + 7.21e+33 * exp((-6.21) * logT - (18543.4838132373) * invT); + const amrex::Real qf = k_f * (sc[153]); + const amrex::Real qr = k_f * exp(-(-g_RT[15] - g_RT[96] + g_RT[153])) * + (refCinv) * (sc[15] * sc[96]); + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[96] += qdot; + wdot[153] -= qdot; + } + + { + // reaction 977: A2CH2O + H <=> A2CHO + H2 + const amrex::Real k_f = 13300000; + const amrex::Real qf = k_f * (sc[0] * sc[153]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[153] - g_RT[154])) * + (sc[4] * sc[154]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[153] -= qdot; + wdot[154] += qdot; + } + + { + // reaction 978: A2CH2O + O <=> A2CHO + OH + const amrex::Real k_f = 6670000; + const amrex::Real qf = k_f * (sc[2] * sc[153]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[3] + g_RT[153] - g_RT[154])) * + (sc[3] * sc[154]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[153] -= qdot; + wdot[154] += qdot; + } + + { + // reaction 979: A2CH2O + OH <=> A2CHO + H2O + const amrex::Real k_f = 3330000; + const amrex::Real qf = k_f * (sc[3] * sc[153]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[153] - g_RT[154])) * + (sc[5] * sc[154]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[153] -= qdot; + wdot[154] += qdot; + } + + { + // reaction 980: A2CH2O + O2 <=> A2CHO + HO2 + const amrex::Real k_f = + 2.85e-19 * exp((7.6) * logT - (-1776.4101841239) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[153]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[7] + g_RT[153] - g_RT[154])) * + (sc[7] * sc[154]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[153] -= qdot; + wdot[154] += qdot; + } + + { + // reaction 981: A2CHO => A2- + CO + H + const amrex::Real k_f = 2.1e+16 * exp(-(41132.9101342112) * invT); + const amrex::Real qf = k_f * (sc[154]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[9] += qdot; + wdot[96] += qdot; + wdot[154] -= qdot; + } + + { + // reaction 982: A2CHO + H => A2- + CO + H2 + const amrex::Real k_f = + 4090 * exp((1.16) * logT - (1209.93415126087) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[154]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[9] += qdot; + wdot[96] += qdot; + wdot[154] -= qdot; + } + + { + // reaction 983: A2CHO + O => A2- + CO + OH + const amrex::Real k_f = 5840000 * exp(-(910.454816940505) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[154]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[96] += qdot; + wdot[154] -= qdot; + } + + { + // reaction 984: A2CHO + OH => A2- + CO + H2O + const amrex::Real k_f = + 289 * exp((1.35) * logT - (-791.38872164445) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[154]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[96] += qdot; + wdot[154] -= qdot; + } + + { + // reaction 985: A2CHO + O2 => A2- + CO + HO2 + const amrex::Real k_f = + 0.12 * exp((2.5) * logT - (18898.2867877963) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[154]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[9] += qdot; + wdot[96] += qdot; + wdot[154] -= qdot; + } + + { + // reaction 986: A2CHO + HO2 => A2- + CO + H2O2 + const amrex::Real k_f = + 0.0409 * exp((2.5) * logT - (5134.39512370543) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[154]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[9] += qdot; + wdot[96] += qdot; + wdot[154] -= qdot; + } + + { + // reaction 987: A2CHO + CH3 => A2- + CH4 + CO + const amrex::Real k_f = + 3.49e-14 * exp((6.21) * logT - (820.253229595009) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[154]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[96] += qdot; + wdot[154] -= qdot; + } + + { + // reaction 988: A1 <=> A1- + H + const amrex::Real k_f = + 1.29e+61 * exp((-12.48) * logT - (74519.1217570248) * invT); + const amrex::Real qf = k_f * (sc[60]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[60] - g_RT[90])) * + (refCinv) * (sc[0] * sc[90]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[60] -= qdot; + wdot[90] += qdot; + } + + { + // reaction 990: C2H2 + C4H2 <=> O-C6H4 + const amrex::Real k_f = + 5e+72 * exp((-19.31) * logT - (34178.8030322893) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[19] + g_RT[50] - g_RT[130])) * (refC) * (sc[130]); + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[50] -= qdot; + wdot[130] += qdot; + } + + { + // reaction 991: A1 + H <=> A1- + H2 + const amrex::Real k_f = 602 * exp((1.8) * logT - (8228.98639607145) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[60]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[60] - g_RT[90])) * (sc[4] * sc[90]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[60] -= qdot; + wdot[90] += qdot; + } + + { + // reaction 992: A1 + OH <=> A1- + H2O + const amrex::Real k_f = + 0.0234 * exp((2.68) * logT - (369.235228534213) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[60]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[60] - g_RT[90])) * (sc[5] * sc[90]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[60] -= qdot; + wdot[90] += qdot; + } + + { + // reaction 993: A1 + OH <=> A1OH + H + const amrex::Real k_f = + 0.000132 * exp((3.25) * logT - (2813.15225551476) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[60]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[3] + g_RT[60] - g_RT[132])) * + (sc[0] * sc[132]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[60] -= qdot; + wdot[132] += qdot; + } + + { + // reaction 994: A1 + O2 <=> A1- + HO2 + const amrex::Real k_f = 434000000 * exp(-(32353.0776149166) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[60]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[60] - g_RT[90])) * (sc[7] * sc[90]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[60] -= qdot; + wdot[90] += qdot; + } + + { + // reaction 995: A1 + O <=> A1O + H + const amrex::Real k_f = + 274 * exp((1.55) * logT - (1555.11059100296) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[60]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[2] + g_RT[60] - g_RT[138])) * + (sc[0] * sc[138]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[60] -= qdot; + wdot[138] += qdot; + } + + { + // reaction 996: A1 + O <=> A1O + H + const amrex::Real k_f = + 19.9 * exp((1.8) * logT - (2000.12018507405) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[60]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[2] + g_RT[60] - g_RT[138])) * + (sc[0] * sc[138]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[60] -= qdot; + wdot[138] += qdot; + } + + { + // reaction 997: A1 + O <=> A1OH + const amrex::Real k_f = + 2030000 * exp((0.3) * logT - (2215.40633903862) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[60]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[60] - g_RT[132])) * (refC) * (sc[132]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[60] -= qdot; + wdot[132] += qdot; + } + + { + // reaction 998: A1 + O <=> C5H6 + CO + const amrex::Real k_f = + 58000000000 * exp((-0.77) * logT - (7694.98293465279) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[60]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[9] + g_RT[60] - g_RT[121])) * + (sc[9] * sc[121]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[60] -= qdot; + wdot[121] += qdot; + } + + { + // reaction 999: A1 + O <=> A1- + OH + const amrex::Real k_f = 40000000 * exp(-(7396.7062881637) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[60]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[60] - g_RT[90])) * (sc[3] * sc[90]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[60] -= qdot; + wdot[90] += qdot; + } + + { + // reaction 1000: A1- + O2 <=> A1O + O + const amrex::Real k_f = + 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[90]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[2] + g_RT[90] - g_RT[138])) * + (sc[2] * sc[138]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[90] -= qdot; + wdot[138] += qdot; + } + + { + // reaction 1001: A1- + O2 <=> H + OC6H4O + const amrex::Real k_f = 30000000 * exp(-(4519.81157759146) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[90]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[1] + g_RT[90] - g_RT[156])) * + (sc[0] * sc[156]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[90] -= qdot; + wdot[156] += qdot; + } + + { + // reaction 1002: A1- + O <=> A1O + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[2] * sc[90]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[90] - g_RT[138])) * (refC) * (sc[138]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[90] -= qdot; + wdot[138] += qdot; + } + + { + // reaction 1003: A1- + OH <=> A1O + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[90]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[3] + g_RT[90] - g_RT[138])) * + (sc[0] * sc[138]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[90] -= qdot; + wdot[138] += qdot; + } + + { + // reaction 1004: A1- + HO2 <=> A1O + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[7] * sc[90]); + const amrex::Real qr = k_f * + exp(-(-g_RT[3] + g_RT[7] + g_RT[90] - g_RT[138])) * + (sc[3] * sc[138]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[90] -= qdot; + wdot[138] += qdot; + } + + { + // reaction 1005: A1- + CH4 <=> A1 + CH3 + const amrex::Real k_f = + 3.89e-09 * exp((4.57) * logT - (2645.97864696777) * invT); + const amrex::Real qf = k_f * (sc[25] * sc[90]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[25] - g_RT[60] + g_RT[90])) * + (sc[14] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[25] -= qdot; + wdot[60] += qdot; + wdot[90] -= qdot; + } + + { + // reaction 1006: A1OH <=> C5H6 + CO + const amrex::Real k_f = + 6.59e+15 * exp((-0.61) * logT - (37297.4480612808) * invT); + const amrex::Real qf = k_f * (sc[132]); + const amrex::Real qr = k_f * exp(-(-g_RT[9] - g_RT[121] + g_RT[132])) * + (refCinv) * (sc[9] * sc[121]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[121] += qdot; + wdot[132] -= qdot; + } + + { + // reaction 1007: A1OH <=> A1O + H + const amrex::Real k_f = + 1.01e+71 * exp((-15.92) * logT - (62796.2416642712) * invT); + const amrex::Real qf = k_f * (sc[132]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[132] - g_RT[138])) * + (refCinv) * (sc[0] * sc[138]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[132] -= qdot; + wdot[138] += qdot; + } + + { + // reaction 1008: A1OH + H <=> A1O + H2 + const amrex::Real k_f = + 6.83e-05 * exp((3.4) * logT - (3639.41892426613) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[132]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[132] - g_RT[138])) * + (sc[4] * sc[138]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[132] -= qdot; + wdot[138] += qdot; + } + + { + // reaction 1009: A1OH + OH <=> A1O + H2O + const amrex::Real k_f = + 1.73e-05 * exp((3.4) * logT - (-574.899879848602) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[132]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[132] - g_RT[138])) * + (sc[5] * sc[138]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[132] -= qdot; + wdot[138] += qdot; + } + + { + // reaction 1010: A1OH + CH3 <=> A1O + CH4 + const amrex::Real k_f = + 3.7e-10 * exp((4.7) * logT - (2429.48980517192) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[132]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[132] - g_RT[138])) * + (sc[25] * sc[138]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[132] -= qdot; + wdot[138] += qdot; + } + + { + // reaction 1011: A1OH + O2 <=> A1O + HO2 + const amrex::Real k_f = 73200000 * exp(-(20833.4567978149) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[132]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[7] + g_RT[132] - g_RT[138])) * + (sc[7] * sc[138]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[132] -= qdot; + wdot[138] += qdot; + } + + { + // reaction 1012: A1O <=> C5H5 + CO + const amrex::Real k_f = 29000000000 * exp(-(18329.400347104) * invT); + const amrex::Real qf = k_f * (sc[138]); + const amrex::Real qr = k_f * exp(-(-g_RT[9] - g_RT[122] + g_RT[138])) * + (refCinv) * (sc[9] * sc[122]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[122] += qdot; + wdot[138] -= qdot; + } + + { + // reaction 1013: A1O + O <=> H + OC6H4O + const amrex::Real k_f = + 63400000 * exp((0.03) * logT - (-198.448524326749) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[138]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[2] + g_RT[138] - g_RT[156])) * + (sc[0] * sc[156]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[138] -= qdot; + wdot[156] += qdot; + } + + { + // reaction 1014: A1O + O2 <=> OC6H4O + OH + const amrex::Real k_f = + 65.1 * exp((1.3) * logT - (8890.47979977172) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[138]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[3] + g_RT[138] - g_RT[156])) * + (sc[3] * sc[156]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[138] -= qdot; + wdot[156] += qdot; + } + + { + // reaction 1015: OC6H4O <=> C5H4O + CO + const amrex::Real k_f = 740000000000 * exp(-(29690.2663704776) * invT); + const amrex::Real qf = k_f * (sc[156]); + const amrex::Real qr = k_f * exp(-(-g_RT[9] - g_RT[124] + g_RT[156])) * + (refCinv) * (sc[9] * sc[124]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[124] += qdot; + wdot[156] -= qdot; + } + + { + // reaction 1016: H + OC6H4O <=> CO + T-C5H5O + const amrex::Real k_f = + 4300 * exp((1.45) * logT - (1945.99420050009) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[156]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[9] - g_RT[123] + g_RT[156])) * + (sc[9] * sc[123]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[9] += qdot; + wdot[123] += qdot; + wdot[156] -= qdot; + } + + { + // reaction 1017: O + OC6H4O => C2H2 + CH2CO + 2 CO + const amrex::Real k_f = 30000000 * exp(-(2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[156]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += 2.000000 * qdot; + wdot[18] += qdot; + wdot[19] += qdot; + wdot[156] -= qdot; + } + + { + // reaction 1018: A2 + O <=> A2O + H + const amrex::Real k_f = 18300000 * exp(-(2279.1487940961) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[97]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[2] + g_RT[97] - g_RT[155])) * + (sc[0] * sc[155]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[97] -= qdot; + wdot[155] += qdot; + } + + { + // reaction 1019: A2 + O <=> A2OH + const amrex::Real k_f = 18300000 * exp(-(2279.1487940961) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[97]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[97] - g_RT[151])) * (refC) * (sc[151]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[97] -= qdot; + wdot[151] += qdot; + } + + { + // reaction 1020: A2 + OH <=> A2OH + H + const amrex::Real k_f = + 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[97]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[3] + g_RT[97] - g_RT[151])) * + (sc[0] * sc[151]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[97] -= qdot; + wdot[151] += qdot; + } + + { + // reaction 1021: A2- + O2 <=> A2O + O + const amrex::Real k_f = + 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[96]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[2] + g_RT[96] - g_RT[155])) * + (sc[2] * sc[155]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[96] -= qdot; + wdot[155] += qdot; + } + + { + // reaction 1022: A2* + O2 <=> A2O + O + const amrex::Real k_f = + 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[98]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[2] + g_RT[98] - g_RT[155])) * + (sc[2] * sc[155]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[98] -= qdot; + wdot[155] += qdot; + } + + { + // reaction 1023: A2- + O2 => C9H6O + CO + H + const amrex::Real k_f = 30000000 * exp(-(4519.81157759146) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[96]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[96] -= qdot; + wdot[129] += qdot; + } + + { + // reaction 1024: A2* + O2 => C9H6O + CO + H + const amrex::Real k_f = 30000000 * exp(-(4519.81157759146) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[98]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[98] -= qdot; + wdot[129] += qdot; + } + + { + // reaction 1025: A2- + O <=> A2O + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[2] * sc[96]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[96] - g_RT[155])) * (refC) * (sc[155]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[96] -= qdot; + wdot[155] += qdot; + } + + { + // reaction 1026: A2* + O <=> A2O + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[2] * sc[98]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[98] - g_RT[155])) * (refC) * (sc[155]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[98] -= qdot; + wdot[155] += qdot; + } + + { + // reaction 1027: A2- + OH <=> A2O + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[96]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[3] + g_RT[96] - g_RT[155])) * + (sc[0] * sc[155]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[96] -= qdot; + wdot[155] += qdot; + } + + { + // reaction 1028: A2* + OH <=> A2O + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[98]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[3] + g_RT[98] - g_RT[155])) * + (sc[0] * sc[155]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[98] -= qdot; + wdot[155] += qdot; + } + + { + // reaction 1029: A2OH <=> C9H8 + CO + const amrex::Real k_f = + 8.62e+15 * exp((-0.61) * logT - (37297.4480612808) * invT); + const amrex::Real qf = k_f * (sc[151]); + const amrex::Real qr = k_f * exp(-(-g_RT[9] - g_RT[126] + g_RT[151])) * + (refCinv) * (sc[9] * sc[126]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[126] += qdot; + wdot[151] -= qdot; + } + + { + // reaction 1030: A2OH <=> A2O + H + const amrex::Real k_f = + 1.01e+71 * exp((-15.92) * logT - (62796.2416642712) * invT); + const amrex::Real qf = k_f * (sc[151]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[151] - g_RT[155])) * + (refCinv) * (sc[0] * sc[155]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[151] -= qdot; + wdot[155] += qdot; + } + + { + // reaction 1031: A2OH + H <=> A2O + H2 + const amrex::Real k_f = + 6.83e-05 * exp((3.4) * logT - (3639.41892426613) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[151]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[4] + g_RT[151] - g_RT[155])) * + (sc[4] * sc[155]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[151] -= qdot; + wdot[155] += qdot; + } + + { + // reaction 1032: A2OH + OH <=> A2O + H2O + const amrex::Real k_f = + 1.73e-05 * exp((3.4) * logT - (-574.899879848602) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[151]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[5] + g_RT[151] - g_RT[155])) * + (sc[5] * sc[155]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[151] -= qdot; + wdot[155] += qdot; + } + + { + // reaction 1033: A2OH + CH3 <=> A2O + CH4 + const amrex::Real k_f = + 3.7e-10 * exp((4.7) * logT - (2429.48980517192) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[151]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[25] + g_RT[151] - g_RT[155])) * + (sc[25] * sc[155]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[25] += qdot; + wdot[151] -= qdot; + wdot[155] += qdot; + } + + { + // reaction 1034: A2O <=> C9H7 + CO + const amrex::Real k_f = 29000000000 * exp(-(18329.400347104) * invT); + const amrex::Real qf = k_f * (sc[155]); + const amrex::Real qr = k_f * exp(-(-g_RT[9] - g_RT[127] + g_RT[155])) * + (refCinv) * (sc[9] * sc[127]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[127] += qdot; + wdot[155] -= qdot; + } + + { + // reaction 1035: A2O + O => C9H6O + CO + H + const amrex::Real k_f = 168000000; + const amrex::Real qf = k_f * (sc[2] * sc[155]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[129] += qdot; + wdot[155] -= qdot; + } + + { + // reaction 1036: A2O + O2 => C9H6O + CO + OH + const amrex::Real k_f = + 65.1 * exp((1.3) * logT - (8890.47979977172) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[155]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[129] += qdot; + wdot[155] -= qdot; + } + + { + // reaction 1037: A3- + O2 => A2C2H2B + 2 CO + const amrex::Real k_f = + 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[112]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += 2.000000 * qdot; + wdot[100] += qdot; + wdot[112] -= qdot; + } + + { + // reaction 1038: A3* + O2 => A2C2H2A + 2 CO + const amrex::Real k_f = + 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[114]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += 2.000000 * qdot; + wdot[99] += qdot; + wdot[114] -= qdot; + } + + { + // reaction 1039: A4- + O2 => A3- + 2 CO + const amrex::Real k_f = + 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[118]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += 2.000000 * qdot; + wdot[112] += qdot; + wdot[118] -= qdot; + } + + { + // reaction 1040: A2R5- + O2 => A2- + 2 CO + const amrex::Real k_f = + 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[106]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += 2.000000 * qdot; + wdot[96] += qdot; + wdot[106] -= qdot; + } + + { + // reaction 1041: A3R5- + O2 => A3- + 2 CO + const amrex::Real k_f = + 857000000000000 * exp((-2.27) * logT - (3617.77054330321) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[115]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += 2.000000 * qdot; + wdot[112] += qdot; + wdot[115] -= qdot; + } + + { + // reaction 1042: A3 + OH => A2C2HA + CH3 + CO + const amrex::Real k_f = + 0.00011 * exp((3.25) * logT - (2813.15225551476) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[113]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[101] += qdot; + wdot[113] -= qdot; + } + + { + // reaction 1043: A3 + OH => A2C2HB + CH3 + CO + const amrex::Real k_f = + 0.00011 * exp((3.25) * logT - (2813.15225551476) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[113]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[102] += qdot; + wdot[113] -= qdot; + } + + { + // reaction 1044: A4 + OH => A3 + HCCO + const amrex::Real k_f = + 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[117]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[113] += qdot; + wdot[117] -= qdot; + } + + { + // reaction 1045: A2R5 + OH => A2 + HCCO + const amrex::Real k_f = + 0.000176 * exp((3.25) * logT - (2813.15225551476) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[105]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[97] += qdot; + wdot[105] -= qdot; + } + + { + // reaction 1046: A3R5 + OH => A3 + HCCO + const amrex::Real k_f = + 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[116]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[113] += qdot; + wdot[116] -= qdot; } - // species with no change at a midpoint T - // species 21: AR - species[21] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + { + // reaction 1047: A4R5 + OH => A4 + HCCO + const amrex::Real k_f = + 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[119]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[117] += qdot; + wdot[119] -= qdot; + } + + { + // reaction 1048: FLTN + OH => A3 + HCCO + const amrex::Real k_f = + 0.00022 * exp((3.25) * logT - (2813.15225551476) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[120]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[113] += qdot; + wdot[120] -= qdot; + } +} + +// compute the production rate for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) +{ + + // convert to SI + for (int id = 0; id < 158; ++id) { + C[id] *= 1.0e6; + } + + // convert to chemkin units + productionRate(wdot, C, T); + + // convert to chemkin units + for (int id = 0; id < 158; ++id) { + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[158]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 158; i++) { + YOW += y[i] * imw(i); + } + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 158; i++) { + c[i] = PWORT * y[i] * imw(i); + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 158; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[158]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units + + // Compute conversion, see Eq 10 + for (int id = 0; id < 158; ++id) { + c[id] = x[id] * PORT; + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 158; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[158]; // temporary storage + + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 158; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); + } + + // call productionRate + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 158; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[158]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 1.008000; // H + XW += x[1] * 31.998000; // O2 + XW += x[2] * 15.999000; // O + XW += x[3] * 17.007000; // OH + XW += x[4] * 2.016000; // H2 + XW += x[5] * 18.015000; // H2O + XW += x[6] * 44.009000; // CO2 + XW += x[7] * 33.006000; // HO2 + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 28.010000; // CO + XW += x[10] * 29.018000; // HCO + XW += x[11] * 12.011000; // C + XW += x[12] * 13.019000; // CH + XW += x[13] * 14.027000; // T-CH2 + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 30.026000; // CH2O + XW += x[16] * 41.029000; // HCCO + XW += x[17] * 25.030000; // C2H + XW += x[18] * 42.037000; // CH2CO + XW += x[19] * 26.038000; // C2H2 + XW += x[20] * 14.027000; // S-CH2 + XW += x[21] * 39.950000; // AR + XW += x[22] * 32.042000; // CH3OH + XW += x[23] * 31.034000; // CH2OH + XW += x[24] * 31.034000; // CH3O + XW += x[25] * 16.043000; // CH4 + XW += x[26] * 47.033000; // CH3O2 + XW += x[27] * 27.046000; // C2H3 + XW += x[28] * 28.054000; // C2H4 + XW += x[29] * 29.062000; // C2H5 + XW += x[30] * 42.037000; // HCCOH + XW += x[31] * 43.045000; // CH2CHO + XW += x[32] * 44.053000; // CH3CHO + XW += x[33] * 26.038000; // H2C2 + XW += x[34] * 45.061000; // C2H5O + XW += x[35] * 43.089000; // N-C3H7 + XW += x[36] * 30.070000; // C2H6 + XW += x[37] * 44.097000; // C3H8 + XW += x[38] * 42.081000; // C3H6 + XW += x[39] * 39.057000; // C3H3 + XW += x[40] * 40.065000; // P-C3H4 + XW += x[41] * 40.065000; // A-C3H4 + XW += x[42] * 41.073000; // S-C3H5 + XW += x[43] * 51.068000; // N-C4H3 + XW += x[44] * 56.064000; // C2H3CHO + XW += x[45] * 41.073000; // A-C3H5 + XW += x[46] * 40.021000; // C2O + XW += x[47] * 52.076000; // C4H4 + XW += x[48] * 38.049000; // C3H2 + XW += x[49] * 54.048000; // C3H2O + XW += x[50] * 50.060000; // C4H2 + XW += x[51] * 51.068000; // I-C4H3 + XW += x[52] * 41.073000; // T-C3H5 + XW += x[53] * 57.072000; // C3H5O + XW += x[54] * 49.052000; // C4H + XW += x[55] * 98.104000; // C8H2 + XW += x[56] * 74.082000; // C6H2 + XW += x[57] * 54.092000; // C4H6 + XW += x[58] * 53.084000; // N-C4H5 + XW += x[59] * 53.084000; // I-C4H5 + XW += x[60] * 78.114000; // A1 + XW += x[61] * 100.205000; // N-C7H16 + XW += x[62] * 71.143000; // C5H11 + XW += x[63] * 57.116000; // P-C4H9 + XW += x[64] * 99.197000; // C7H15 + XW += x[65] * 56.108000; // P-C4H8 + XW += x[66] * 70.135000; // C5H10 + XW += x[67] * 98.189000; // C7H14 + XW += x[68] * 115.196000; // C7H15O + XW += x[69] * 72.107000; // C3H7CHO + XW += x[70] * 55.100000; // C4H7 + XW += x[71] * 97.181000; // C7H13 + XW += x[72] * 69.127000; // C5H9 + XW += x[73] * 71.099000; // C4H7O + XW += x[74] * 59.088000; // N-C3H7O + XW += x[75] * 114.232000; // I-C8H18 + XW += x[76] * 99.197000; // Y-C7H15 + XW += x[77] * 56.108000; // I-C4H8 + XW += x[78] * 43.089000; // I-C3H7 + XW += x[79] * 57.116000; // T-C4H9 + XW += x[80] * 113.224000; // C-C8H17 + XW += x[81] * 98.189000; // Y-C7H14 + XW += x[82] * 129.223000; // D-C8H17O + XW += x[83] * 58.080000; // CH3COCH3 + XW += x[84] * 55.100000; // I-C4H7 + XW += x[85] * 97.181000; // X-C7H13 + XW += x[86] * 70.091000; // I-C3H5CHO + XW += x[87] * 73.115000; // T-C4H9O + XW += x[88] * 71.099000; // I-C4H7O + XW += x[89] * 78.114000; // C5H4CH2 + XW += x[90] * 77.106000; // A1- + XW += x[91] * 103.144000; // A1C2H2 + XW += x[92] * 104.152000; // A1C2H3 + XW += x[93] * 102.136000; // A1C2H + XW += x[94] * 101.128000; // A1C2H* + XW += x[95] * 103.144000; // A1C2H3* + XW += x[96] * 127.166000; // A2- + XW += x[97] * 128.174000; // A2 + XW += x[98] * 127.166000; // A2* + XW += x[99] * 153.204000; // A2C2H2A + XW += x[100] * 153.204000; // A2C2H2B + XW += x[101] * 152.196000; // A2C2HA + XW += x[102] * 152.196000; // A2C2HB + XW += x[103] * 151.188000; // A2C2HA* + XW += x[104] * 151.188000; // A2C2HB* + XW += x[105] * 152.196000; // A2R5 + XW += x[106] * 151.188000; // A2R5- + XW += x[107] * 177.226000; // A2R5C2H2 + XW += x[108] * 176.218000; // A2R5C2H + XW += x[109] * 175.210000; // A2R5C2H* + XW += x[110] * 154.212000; // P2 + XW += x[111] * 153.204000; // P2- + XW += x[112] * 177.226000; // A3- + XW += x[113] * 178.234000; // A3 + XW += x[114] * 177.226000; // A3* + XW += x[115] * 201.248000; // A3R5- + XW += x[116] * 202.256000; // A3R5 + XW += x[117] * 202.256000; // A4 + XW += x[118] * 201.248000; // A4- + XW += x[119] * 226.278000; // A4R5 + XW += x[120] * 202.256000; // FLTN + XW += x[121] * 66.103000; // C5H6 + XW += x[122] * 65.095000; // C5H5 + XW += x[123] * 81.094000; // T-C5H5O + XW += x[124] * 80.086000; // C5H4O + XW += x[125] * 81.094000; // S-C5H5O + XW += x[126] * 116.163000; // C9H8 + XW += x[127] * 115.155000; // C9H7 + XW += x[128] * 91.133000; // A1CH2 + XW += x[129] * 130.146000; // C9H6O + XW += x[130] * 76.098000; // O-C6H4 + XW += x[131] * 92.141000; // A1CH3 + XW += x[132] * 94.113000; // A1OH + XW += x[133] * 108.140000; // HOA1CH3 + XW += x[134] * 107.132000; // OA1CH3 + XW += x[135] * 107.132000; // A1CH2O + XW += x[136] * 108.140000; // A1CH2OH + XW += x[137] * 106.124000; // A1CHO + XW += x[138] * 93.105000; // A1O + XW += x[139] * 91.133000; // A1CH3* + XW += x[140] * 105.160000; // A1C2H4 + XW += x[141] * 106.168000; // A1C2H5 + XW += x[142] * 137.158000; // C8H9O2 + XW += x[143] * 137.158000; // C8H8OOH + XW += x[144] * 152.149000; // OC8H7OOH + XW += x[145] * 106.168000; // A1CH3CH3 + XW += x[146] * 105.160000; // A1CH3CH2 + XW += x[147] * 120.151000; // A1CH3CHO + XW += x[148] * 142.201000; // A2CH3 + XW += x[149] * 119.143000; // A1CHOCH2 + XW += x[150] * 134.134000; // A1CHOCHO + XW += x[151] * 144.173000; // A2OH + XW += x[152] * 141.193000; // A2CH2 + XW += x[153] * 157.192000; // A2CH2O + XW += x[154] * 156.184000; // A2CHO + XW += x[155] * 143.165000; // A2O + XW += x[156] * 108.096000; // OC6H4O + XW += x[157] * 28.014000; // N2 + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 158; ++id) { + c[id] = x[id] * ROW; + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 158; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // H + kcharge[1] = 0; // O2 + kcharge[2] = 0; // O + kcharge[3] = 0; // OH + kcharge[4] = 0; // H2 + kcharge[5] = 0; // H2O + kcharge[6] = 0; // CO2 + kcharge[7] = 0; // HO2 + kcharge[8] = 0; // H2O2 + kcharge[9] = 0; // CO + kcharge[10] = 0; // HCO + kcharge[11] = 0; // C + kcharge[12] = 0; // CH + kcharge[13] = 0; // T-CH2 + kcharge[14] = 0; // CH3 + kcharge[15] = 0; // CH2O + kcharge[16] = 0; // HCCO + kcharge[17] = 0; // C2H + kcharge[18] = 0; // CH2CO + kcharge[19] = 0; // C2H2 + kcharge[20] = 0; // S-CH2 + kcharge[21] = 0; // AR + kcharge[22] = 0; // CH3OH + kcharge[23] = 0; // CH2OH + kcharge[24] = 0; // CH3O + kcharge[25] = 0; // CH4 + kcharge[26] = 0; // CH3O2 + kcharge[27] = 0; // C2H3 + kcharge[28] = 0; // C2H4 + kcharge[29] = 0; // C2H5 + kcharge[30] = 0; // HCCOH + kcharge[31] = 0; // CH2CHO + kcharge[32] = 0; // CH3CHO + kcharge[33] = 0; // H2C2 + kcharge[34] = 0; // C2H5O + kcharge[35] = 0; // N-C3H7 + kcharge[36] = 0; // C2H6 + kcharge[37] = 0; // C3H8 + kcharge[38] = 0; // C3H6 + kcharge[39] = 0; // C3H3 + kcharge[40] = 0; // P-C3H4 + kcharge[41] = 0; // A-C3H4 + kcharge[42] = 0; // S-C3H5 + kcharge[43] = 0; // N-C4H3 + kcharge[44] = 0; // C2H3CHO + kcharge[45] = 0; // A-C3H5 + kcharge[46] = 0; // C2O + kcharge[47] = 0; // C4H4 + kcharge[48] = 0; // C3H2 + kcharge[49] = 0; // C3H2O + kcharge[50] = 0; // C4H2 + kcharge[51] = 0; // I-C4H3 + kcharge[52] = 0; // T-C3H5 + kcharge[53] = 0; // C3H5O + kcharge[54] = 0; // C4H + kcharge[55] = 0; // C8H2 + kcharge[56] = 0; // C6H2 + kcharge[57] = 0; // C4H6 + kcharge[58] = 0; // N-C4H5 + kcharge[59] = 0; // I-C4H5 + kcharge[60] = 0; // A1 + kcharge[61] = 0; // N-C7H16 + kcharge[62] = 0; // C5H11 + kcharge[63] = 0; // P-C4H9 + kcharge[64] = 0; // C7H15 + kcharge[65] = 0; // P-C4H8 + kcharge[66] = 0; // C5H10 + kcharge[67] = 0; // C7H14 + kcharge[68] = 0; // C7H15O + kcharge[69] = 0; // C3H7CHO + kcharge[70] = 0; // C4H7 + kcharge[71] = 0; // C7H13 + kcharge[72] = 0; // C5H9 + kcharge[73] = 0; // C4H7O + kcharge[74] = 0; // N-C3H7O + kcharge[75] = 0; // I-C8H18 + kcharge[76] = 0; // Y-C7H15 + kcharge[77] = 0; // I-C4H8 + kcharge[78] = 0; // I-C3H7 + kcharge[79] = 0; // T-C4H9 + kcharge[80] = 0; // C-C8H17 + kcharge[81] = 0; // Y-C7H14 + kcharge[82] = 0; // D-C8H17O + kcharge[83] = 0; // CH3COCH3 + kcharge[84] = 0; // I-C4H7 + kcharge[85] = 0; // X-C7H13 + kcharge[86] = 0; // I-C3H5CHO + kcharge[87] = 0; // T-C4H9O + kcharge[88] = 0; // I-C4H7O + kcharge[89] = 0; // C5H4CH2 + kcharge[90] = 0; // A1- + kcharge[91] = 0; // A1C2H2 + kcharge[92] = 0; // A1C2H3 + kcharge[93] = 0; // A1C2H + kcharge[94] = 0; // A1C2H* + kcharge[95] = 0; // A1C2H3* + kcharge[96] = 0; // A2- + kcharge[97] = 0; // A2 + kcharge[98] = 0; // A2* + kcharge[99] = 0; // A2C2H2A + kcharge[100] = 0; // A2C2H2B + kcharge[101] = 0; // A2C2HA + kcharge[102] = 0; // A2C2HB + kcharge[103] = 0; // A2C2HA* + kcharge[104] = 0; // A2C2HB* + kcharge[105] = 0; // A2R5 + kcharge[106] = 0; // A2R5- + kcharge[107] = 0; // A2R5C2H2 + kcharge[108] = 0; // A2R5C2H + kcharge[109] = 0; // A2R5C2H* + kcharge[110] = 0; // P2 + kcharge[111] = 0; // P2- + kcharge[112] = 0; // A3- + kcharge[113] = 0; // A3 + kcharge[114] = 0; // A3* + kcharge[115] = 0; // A3R5- + kcharge[116] = 0; // A3R5 + kcharge[117] = 0; // A4 + kcharge[118] = 0; // A4- + kcharge[119] = 0; // A4R5 + kcharge[120] = 0; // FLTN + kcharge[121] = 0; // C5H6 + kcharge[122] = 0; // C5H5 + kcharge[123] = 0; // T-C5H5O + kcharge[124] = 0; // C5H4O + kcharge[125] = 0; // S-C5H5O + kcharge[126] = 0; // C9H8 + kcharge[127] = 0; // C9H7 + kcharge[128] = 0; // A1CH2 + kcharge[129] = 0; // C9H6O + kcharge[130] = 0; // O-C6H4 + kcharge[131] = 0; // A1CH3 + kcharge[132] = 0; // A1OH + kcharge[133] = 0; // HOA1CH3 + kcharge[134] = 0; // OA1CH3 + kcharge[135] = 0; // A1CH2O + kcharge[136] = 0; // A1CH2OH + kcharge[137] = 0; // A1CHO + kcharge[138] = 0; // A1O + kcharge[139] = 0; // A1CH3* + kcharge[140] = 0; // A1C2H4 + kcharge[141] = 0; // A1C2H5 + kcharge[142] = 0; // C8H9O2 + kcharge[143] = 0; // C8H8OOH + kcharge[144] = 0; // OC8H7OOH + kcharge[145] = 0; // A1CH3CH3 + kcharge[146] = 0; // A1CH3CH2 + kcharge[147] = 0; // A1CH3CHO + kcharge[148] = 0; // A2CH3 + kcharge[149] = 0; // A1CHOCH2 + kcharge[150] = 0; // A1CHOCHO + kcharge[151] = 0; // A2OH + kcharge[152] = 0; // A2CH2 + kcharge[153] = 0; // A2CH2O + kcharge[154] = 0; // A2CHO + kcharge[155] = 0; // A2O + kcharge[156] = 0; // OC6H4O + kcharge[157] = 0; // N2 +} + +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ + + int kchrg[158]; + CKCHRG(kchrg); + + for (int id = 0; id < 158; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); + } } // compute an approx to the reaction Jacobian diff --git a/Support/Mechanism/Models/BurkeDryer/mechanism.H b/Support/Mechanism/Models/BurkeDryer/mechanism.H index 15641b193..b5f876e5c 100644 --- a/Support/Mechanism/Models/BurkeDryer/mechanism.H +++ b/Support/Mechanism/Models/BurkeDryer/mechanism.H @@ -1003,6 +1003,94 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with no change at a midpoint T + // species 0: H + species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; + // species 9: AR + species[9] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + + 1.65394880e-12 * T3; + // species 2: O + species[2] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + + 1.55627840e-12 * T3; + // species 3: OH + species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; + // species 4: H2O + species[4] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - + 1.00263520e-11 * T3; + // species 5: O2 + species[5] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - + 3.50742160e-12 * T3; + // species 6: HO2 + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 7: H2O2 + species[7] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + + 9.88606000e-12 * T3; + // species 8: N2 + species[8] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; + // species 10: HE + species[10] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; + // species 11: CO + species[11] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - + 9.89980400e-12 * T3; + // species 12: CO2 + species[12] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - + 8.46912000e-12 * T3; + } else { + // species 1: H2 + species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + + 6.33100800e-15 * T3; + // species 2: O + species[2] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - + 1.74722080e-15 * T3; + // species 3: OH + species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; + // species 4: H2O + species[4] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - + 2.55664720e-14 * T3; + // species 5: O2 + species[5] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - + 4.54574000e-15 * T3; + // species 6: HO2 + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 7: H2O2 + species[7] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - + 5.72661600e-14 * T3; + // species 8: N2 + species[8] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; + // species 10: HE + species[10] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; + // species 11: CO + species[11] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - + 2.76438080e-14 * T3; + // species 12: CO2 + species[12] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - + 6.67613200e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -3312,94 +3400,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with no change at a midpoint T - // species 0: H - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 9: AR - species[9] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: H2 - species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + - 1.65394880e-12 * T3; - // species 2: O - species[2] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + - 1.55627840e-12 * T3; - // species 3: OH - species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; - // species 4: H2O - species[4] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - - 1.00263520e-11 * T3; - // species 5: O2 - species[5] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - - 3.50742160e-12 * T3; - // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 7: H2O2 - species[7] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + - 9.88606000e-12 * T3; - // species 8: N2 - species[8] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - // species 10: HE - species[10] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 11: CO - species[11] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - - 9.89980400e-12 * T3; - // species 12: CO2 - species[12] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - - 8.46912000e-12 * T3; - } else { - // species 1: H2 - species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + - 6.33100800e-15 * T3; - // species 2: O - species[2] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - - 1.74722080e-15 * T3; - // species 3: OH - species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; - // species 4: H2O - species[4] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - - 2.55664720e-14 * T3; - // species 5: O2 - species[5] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - - 4.54574000e-15 * T3; - // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 7: H2O2 - species[7] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - - 5.72661600e-14 * T3; - // species 8: N2 - species[8] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; - // species 10: HE - species[10] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 11: CO - species[11] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - - 2.76438080e-14 * T3; - // species 12: CO2 - species[12] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - - 6.67613200e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/C1-C2-NO/mechanism.H b/Support/Mechanism/Models/C1-C2-NO/mechanism.H index 0d10c0ee8..ae58cb198 100644 --- a/Support/Mechanism/Models/C1-C2-NO/mechanism.H +++ b/Support/Mechanism/Models/C1-C2-NO/mechanism.H @@ -3054,510 +3054,316 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[44]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 44; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; // species with no change at a midpoint T // species 0: AR - result += y[0] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0250312891113892; + species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: N2 - result += y[1] * - (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * - 0.0356964374955379; + species[1] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; // species 2: H - result += y[2] * - (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + - 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * - 0.9920634920634921; + species[2] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; // species 3: O - result += y[3] * - (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * - 0.0625039064941559; + species[3] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; // species 4: OH - result += y[4] * - (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * - 0.0587993179279120; + species[4] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; // species 5: HO2 - result += y[5] * - (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * - 0.0302975216627280; + species[5] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; // species 6: H2 - result += y[6] * - (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + - 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * - 0.4960317460317460; + species[6] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; // species 7: H2O - result += y[7] * - (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * - 0.0555092978073827; + species[7] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; // species 8: H2O2 - result += y[8] * - (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * - 0.0293996589639560; + species[8] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; // species 9: O2 - result += y[9] * - (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * - 0.0312519532470779; + species[9] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; // species 10: C - result += y[10] * - (+2.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - - 7.32234889e-10 * T3 + 2.66521446e-13 * T4) * - 0.0832570144034635; + species[10] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + + 1.06608578e-12 * T3; // species 11: CH - result += y[11] * - (+3.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + - 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * - 0.0768108149627468; + species[11] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - + 5.62436268e-12 * T3; // species 12: CH2 - result += y[12] * - (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * - 0.0712910814857061; + species[12] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; // species 13: CH2* - result += y[13] * - (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * - 0.0712910814857061; + species[13] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; // species 14: CH3 - result += y[14] * - (+3.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - - 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * - 0.0665114732291320; + species[14] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; // species 15: CH4 - result += y[15] * - (+5.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - - 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * - 0.0623324814560868; + species[15] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; // species 16: HCO - result += y[16] * - (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * - 0.0344613688055690; + species[16] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; // species 17: CH2O - result += y[17] * - (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * - 0.0333044694598015; + species[17] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; // species 18: CH3O - result += y[18] * - (+3.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - - 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * - 0.0322227234645872; + species[18] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + + 7.46353680e-11 * T3; // species 19: CH3OH - result += y[19] * - (+5.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - - 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * - 0.0312090381374446; + species[19] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + + 1.04541079e-10 * T3; // species 20: CO - result += y[20] * - (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + - 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * - 0.0357015351660121; + species[20] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; // species 21: CO2 - result += y[21] * - (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + - 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * - 0.0227226249176305; + species[21] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; // species 22: C2H2 - result += y[22] * - (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + - 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * - 0.0384054074813734; + species[22] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; // species 23: H2CC - result += y[23] * - (+3.28154830e+00 + 6.97647910e-03 * T - 2.38552440e-06 * T2 - - 1.21044320e-09 * T3 + 9.81895450e-13 * T4) * - 0.0384054074813734; + species[23] = +6.97647910e-03 - 4.77104880e-06 * T - 3.63132960e-09 * T2 + + 3.92758180e-12 * T3; // species 24: C2H3 - result += y[24] * - (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * - 0.0369740442209569; + species[24] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; // species 25: C2H4 - result += y[25] * - (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * - 0.0356455407428531; + species[25] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; // species 26: C2H5 - result += y[26] * - (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * - 0.0344091941366733; + species[26] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; // species 27: C2H6 - result += y[27] * - (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * - 0.0332557366145660; + species[27] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; // species 28: HCCO - result += y[28] * - (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + - 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * - 0.0243730044602598; + species[28] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - + 2.02659244e-11 * T3; // species 29: CH2CO - result += y[29] * - (+2.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + - 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * - 0.0237885672145967; + species[29] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - + 8.05830460e-12 * T3; // species 30: CH2CHO - result += y[30] * - (+3.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - - 7.15858310e-09 * T3 + 2.86738510e-12 * T4) * - 0.0232315019165989; + species[30] = +1.07385740e-02 + 3.78298500e-06 * T - 2.14757493e-08 * T2 + + 1.14695404e-11 * T3; // species 31: CH2OCH2 - result += y[31] * - (+3.75905320e+00 - 9.44121800e-03 * T + 8.03097210e-05 * T2 - - 1.00807880e-07 * T3 + 4.00399210e-11 * T4) * - 0.0226999296302181; + species[31] = -9.44121800e-03 + 1.60619442e-04 * T - 3.02423640e-07 * T2 + + 1.60159684e-10 * T3; // species 32: aC3H4 - result += y[32] * - (+2.61304450e+00 + 1.21225750e-02 * T + 1.85398800e-05 * T2 - - 3.45251490e-08 * T3 + 1.53350790e-11 * T4) * - 0.0249594409085237; + species[32] = +1.21225750e-02 + 3.70797600e-05 * T - 1.03575447e-07 * T2 + + 6.13403160e-11 * T3; // species 33: aC3H5 - result += y[33] * - (+1.36318350e+00 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - - 3.33555550e-08 * T3 + 1.58465710e-11 * T4) * - 0.0243468945535997; + species[33] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + + 6.33862840e-11 * T3; // species 34: C3H6 - result += y[34] * - (+1.49330700e+00 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - - 1.66891200e-08 * T3 + 7.15814600e-12 * T4) * - 0.0237636938285687; + species[34] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + + 2.86325840e-11 * T3; // species 35: nC3H7 - result += y[35] * - (+1.04911730e+00 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - - 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * - 0.0232077792476038; + species[35] = +2.60089730e-02 + 4.70850320e-06 * T - 5.87853960e-08 * T2 + + 3.74880828e-11 * T3; // species 36: C4H81 - result += y[36] * - (+1.18113800e+00 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - - 2.46548880e-08 * T3 + 1.11101930e-11 * T4) * - 0.0178227703714265; + species[36] = +3.08533800e-02 + 1.01730494e-05 * T - 7.39646640e-08 * T2 + + 4.44407720e-11 * T3; // species 37: N - result += y[37] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0713928749910759; + species[37] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species 38: NO - result += y[38] * - (+4.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - - 9.33613540e-09 * T3 + 2.80357700e-12 * T4) * - 0.0333266679997334; - // species 39: NO2 - result += y[39] * - (+3.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - - 2.04754260e-08 * T3 + 7.83505640e-12 * T4) * - 0.0217367677426367; + species[38] = -4.63897600e-03 + 2.20820440e-05 * T - 2.80084062e-08 * T2 + + 1.12143080e-11 * T3; + // species 39: NO2 + species[39] = -1.58542900e-03 + 3.33156240e-05 * T - 6.14262780e-08 * T2 + + 3.13402256e-11 * T3; // species 42: NCO - result += y[42] * - (+2.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + - 4.80169640e-09 * T3 - 1.33135950e-12 * T4) * - 0.0237998905205036; + species[42] = +8.80516880e-03 - 1.67732268e-05 * T + 1.44050892e-08 * T2 - + 5.32543800e-12 * T3; // species 43: CH3O2 - result += y[43] * - (+1.73533900e+00 + 2.22003400e-02 * T - 1.88414600e-05 * T2 + - 9.50131400e-09 * T3 - 2.21726900e-12 * T4) * - 0.0212616673399528; + species[43] = +2.22003400e-02 - 3.76829200e-05 * T + 2.85039420e-08 * T2 - + 8.86907600e-12 * T3; } else { // species 1: N2 - result += y[1] * - (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + - 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[1] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; // species 2: H - result += y[2] * - (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * - 0.9920634920634921; + species[2] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; // species 3: O - result += y[3] * - (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * - 0.0625039064941559; + species[3] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; // species 4: OH - result += y[4] * - (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + - 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * - 0.0587993179279120; + species[4] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; // species 5: HO2 - result += y[5] * - (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + - 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * - 0.0302975216627280; + species[5] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; // species 6: H2 - result += y[6] * - (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * - 0.4960317460317460; + species[6] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; // species 7: H2O - result += y[7] * - (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * - 0.0555092978073827; + species[7] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; // species 8: H2O2 - result += y[8] * - (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + - 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * - 0.0293996589639560; + species[8] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; // species 9: O2 - result += y[9] * - (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + - 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * - 0.0312519532470779; + species[9] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; // species 10: C - result += y[10] * - (+2.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + - 3.74291029e-11 * T3 - 4.87277893e-15 * T4) * - 0.0832570144034635; + species[10] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - + 1.94911157e-14 * T3; // species 11: CH - result += y[11] * - (+2.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - - 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * - 0.0768108149627468; + species[11] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + + 7.04317532e-14 * T3; // species 12: CH2 - result += y[12] * - (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + - 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * - 0.0712910814857061; + species[12] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; // species 13: CH2* - result += y[13] * - (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + - 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * - 0.0712910814857061; + species[13] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; // species 14: CH3 - result += y[14] * - (+2.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + - 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * - 0.0665114732291320; + species[14] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; // species 15: CH4 - result += y[15] * - (+7.48514950e-02 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + - 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * - 0.0623324814560868; + species[15] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; // species 16: HCO - result += y[16] * - (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + - 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * - 0.0344613688055690; + species[16] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; // species 17: CH2O - result += y[17] * - (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + - 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * - 0.0333044694598015; + species[17] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; // species 18: CH3O - result += y[18] * - (+4.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + - 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * - 0.0322227234645872; + species[18] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - + 1.05414839e-13 * T3; // species 19: CH3OH - result += y[19] * - (+1.78970791e+00 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + - 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * - 0.0312090381374446; + species[19] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - + 4.68240880e-13 * T3; // species 20: CO - result += y[20] * - (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + - 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * - 0.0357015351660121; + species[20] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; // species 21: CO2 - result += y[21] * - (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + - 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * - 0.0227226249176305; + species[21] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; // species 22: C2H2 - result += y[22] * - (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + - 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * - 0.0384054074813734; + species[22] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; // species 23: H2CC - result += y[23] * - (+4.27803400e+00 + 4.75628040e-03 * T - 1.63010090e-06 * T2 + - 2.54628060e-10 * T3 - 1.48863790e-14 * T4) * - 0.0384054074813734; + species[23] = +4.75628040e-03 - 3.26020180e-06 * T + 7.63884180e-10 * T2 - + 5.95455160e-14 * T3; // species 24: C2H3 - result += y[24] * - (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + - 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * - 0.0369740442209569; + species[24] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; // species 25: C2H4 - result += y[25] * - (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + - 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * - 0.0356455407428531; + species[25] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; // species 26: C2H5 - result += y[26] * - (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + - 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * - 0.0344091941366733; + species[26] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; // species 27: C2H6 - result += y[27] * - (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + - 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * - 0.0332557366145660; + species[27] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; // species 28: HCCO - result += y[28] * - (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + - 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * - 0.0243730044602598; + species[28] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - + 7.76313280e-14 * T3; // species 29: CH2CO - result += y[29] * - (+4.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + - 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * - 0.0237885672145967; + species[29] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - + 3.17935280e-13 * T3; // species 30: CH2CHO - result += y[30] * - (+5.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + - 4.07030410e-10 * T3 - 2.17601710e-14 * T4) * - 0.0232315019165989; + species[30] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - + 8.70406840e-14 * T3; // species 31: CH2OCH2 - result += y[31] * - (+5.48876410e+00 + 1.20461900e-02 * T - 4.33369310e-06 * T2 + - 7.00283110e-10 * T3 - 4.19490880e-14 * T4) * - 0.0226999296302181; + species[31] = +1.20461900e-02 - 8.66738620e-06 * T + 2.10084933e-09 * T2 - + 1.67796352e-13 * T3; // species 32: aC3H4 - result += y[32] * - (+6.31687220e+00 + 1.11337280e-02 * T - 3.96293780e-06 * T2 + - 6.35642380e-10 * T3 - 3.78755400e-14 * T4) * - 0.0249594409085237; + species[32] = +1.11337280e-02 - 7.92587560e-06 * T + 1.90692714e-09 * T2 - + 1.51502160e-13 * T3; // species 33: aC3H5 - result += y[33] * - (+6.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + - 1.10808010e-09 * T3 - 9.03638870e-14 * T4) * - 0.0243468945535997; + species[33] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - + 3.61455548e-13 * T3; // species 34: C3H6 - result += y[34] * - (+6.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + - 7.21202200e-10 * T3 - 3.76620400e-14 * T4) * - 0.0237636938285687; + species[34] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - + 1.50648160e-13 * T3; // species 35: nC3H7 - result += y[35] * - (+7.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + - 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * - 0.0232077792476038; + species[35] = +1.60314850e-02 - 1.05440476e-05 * T + 2.27665056e-09 * T2 - + 1.55450876e-13 * T3; // species 36: C4H81 - result += y[36] * - (+2.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + - 3.30896620e-09 * T3 - 2.53610450e-13 * T4) * - 0.0178227703714265; + species[36] = +3.43505070e-02 - 3.17663940e-05 * T + 9.92689860e-09 * T2 - + 1.01444180e-12 * T3; // species 37: N - result += y[37] * - (+2.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + - 3.02262450e-11 * T3 - 2.03609820e-15 * T4) * - 0.0713928749910759; + species[37] = +1.74890650e-04 - 2.38047380e-07 * T + 9.06787350e-11 * T2 - + 8.14439280e-15 * T3; // species 38: NO - result += y[38] * - (+3.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + - 6.94576690e-11 * T3 - 4.03360990e-15 * T4) * - 0.0333266679997334; + species[38] = +1.19110430e-03 - 8.58340960e-07 * T + 2.08373007e-10 * T2 - + 1.61344396e-14 * T3; // species 39: NO2 - result += y[39] * - (+4.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + - 1.57475100e-10 * T3 - 1.05108950e-14 * T4) * - 0.0217367677426367; + species[39] = +2.17239560e-03 - 1.65613812e-06 * T + 4.72425300e-10 * T2 - + 4.20435800e-14 * T3; // species 42: NCO - result += y[42] * - (+5.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + - 1.47890980e-10 * T3 - 9.09779960e-15 * T4) * - 0.0237998905205036; + species[42] = +2.30517610e-03 - 1.76066306e-06 * T + 4.43672940e-10 * T2 - + 3.63911984e-14 * T3; // species 43: CH3O2 - result += y[43] * - (+8.00891500e+00 + 5.46924100e-03 * T - 1.24339200e-06 * T2 + - 1.49181300e-10 * T3 - 7.61853300e-15 * T4) * - 0.0212616673399528; + species[43] = +5.46924100e-03 - 2.48678400e-06 * T + 4.47543900e-10 * T2 - + 3.04741320e-14 * T3; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 40: HCNO - result += y[40] * - (+2.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + - 4.41432836e-09 * T3 - 7.57521466e-13 * T4) * - 0.0232423009877978; + species[40] = +1.27505342e-02 - 2.09588472e-05 * T + 1.32429851e-08 * T2 - + 3.03008586e-12 * T3; } else { // species 40: HCNO - result += y[40] * - (+6.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + - 1.71666528e-10 * T3 - 1.01439391e-14 * T4) * - 0.0232423009877978; + species[40] = +3.02778626e-03 - 2.15408692e-06 * T + 5.14999584e-10 * T2 - + 4.05757564e-14 * T3; } // species with midpoint at T=1478 kelvin if (T < 1478) { // species 41: HNCO - result += y[41] * - (+3.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - - 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * - 0.0232423009877978; + species[41] = +7.30282357e-03 - 4.56100006e-06 * T - 1.98381389e-09 * T2 + + 1.44894301e-12 * T3; } else { // species 41: HNCO - result += y[41] * - (+6.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + - 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * - 0.0232423009877978; + species[41] = +3.17864004e-03 - 2.18757510e-06 * T + 5.12205489e-10 * T2 - + 3.98008782e-14 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[44]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[44]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 44; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -3565,7 +3371,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species with no change at a midpoint T // species 0: AR result += y[0] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.0250312891113892; @@ -3573,413 +3379,413 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 1: N2 result += y[1] * - (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * 0.0356964374955379; // species 2: H result += y[2] * - (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * 0.9920634920634921; // species 3: O result += y[3] * - (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * 0.0625039064941559; // species 4: OH result += y[4] * - (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * 0.0587993179279120; // species 5: HO2 result += y[5] * - (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * 0.0302975216627280; // species 6: H2 result += y[6] * - (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * 0.4960317460317460; // species 7: H2O result += y[7] * - (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * 0.0555092978073827; // species 8: H2O2 result += y[8] * - (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * 0.0293996589639560; // species 9: O2 result += y[9] * - (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * 0.0312519532470779; // species 10: C result += y[10] * - (+1.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - + (+2.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - 7.32234889e-10 * T3 + 2.66521446e-13 * T4) * 0.0832570144034635; // species 11: CH result += y[11] * - (+2.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + + (+3.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * 0.0768108149627468; // species 12: CH2 result += y[12] * - (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * 0.0712910814857061; // species 13: CH2* result += y[13] * - (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * 0.0712910814857061; // species 14: CH3 result += y[14] * - (+2.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - + (+3.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * 0.0665114732291320; // species 15: CH4 result += y[15] * - (+4.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - + (+5.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * 0.0623324814560868; // species 16: HCO result += y[16] * - (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * 0.0344613688055690; // species 17: CH2O result += y[17] * - (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * 0.0333044694598015; // species 18: CH3O result += y[18] * - (+2.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - + (+3.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * 0.0322227234645872; // species 19: CH3OH result += y[19] * - (+4.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - + (+5.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * 0.0312090381374446; // species 20: CO result += y[20] * - (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * 0.0357015351660121; // species 21: CO2 result += y[21] * - (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * 0.0227226249176305; // species 22: C2H2 result += y[22] * - (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * 0.0384054074813734; // species 23: H2CC result += y[23] * - (+2.28154830e+00 + 6.97647910e-03 * T - 2.38552440e-06 * T2 - + (+3.28154830e+00 + 6.97647910e-03 * T - 2.38552440e-06 * T2 - 1.21044320e-09 * T3 + 9.81895450e-13 * T4) * 0.0384054074813734; // species 24: C2H3 result += y[24] * - (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * 0.0369740442209569; // species 25: C2H4 result += y[25] * - (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * 0.0356455407428531; // species 26: C2H5 result += y[26] * - (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * 0.0344091941366733; // species 27: C2H6 result += y[27] * - (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * 0.0332557366145660; // species 28: HCCO result += y[28] * - (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * 0.0243730044602598; // species 29: CH2CO result += y[29] * - (+1.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + + (+2.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * 0.0237885672145967; // species 30: CH2CHO result += y[30] * - (+2.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - + (+3.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - 7.15858310e-09 * T3 + 2.86738510e-12 * T4) * 0.0232315019165989; // species 31: CH2OCH2 result += y[31] * - (+2.75905320e+00 - 9.44121800e-03 * T + 8.03097210e-05 * T2 - + (+3.75905320e+00 - 9.44121800e-03 * T + 8.03097210e-05 * T2 - 1.00807880e-07 * T3 + 4.00399210e-11 * T4) * 0.0226999296302181; // species 32: aC3H4 result += y[32] * - (+1.61304450e+00 + 1.21225750e-02 * T + 1.85398800e-05 * T2 - + (+2.61304450e+00 + 1.21225750e-02 * T + 1.85398800e-05 * T2 - 3.45251490e-08 * T3 + 1.53350790e-11 * T4) * 0.0249594409085237; // species 33: aC3H5 result += y[33] * - (+3.63183500e-01 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - + (+1.36318350e+00 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - 3.33555550e-08 * T3 + 1.58465710e-11 * T4) * 0.0243468945535997; // species 34: C3H6 result += y[34] * - (+4.93307000e-01 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - + (+1.49330700e+00 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - 1.66891200e-08 * T3 + 7.15814600e-12 * T4) * 0.0237636938285687; // species 35: nC3H7 result += y[35] * - (+4.91173000e-02 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - + (+1.04911730e+00 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * 0.0232077792476038; // species 36: C4H81 result += y[36] * - (+1.81138000e-01 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - + (+1.18113800e+00 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - 2.46548880e-08 * T3 + 1.11101930e-11 * T4) * 0.0178227703714265; // species 37: N result += y[37] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.0713928749910759; // species 38: NO result += y[38] * - (+3.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - + (+4.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - 9.33613540e-09 * T3 + 2.80357700e-12 * T4) * 0.0333266679997334; // species 39: NO2 result += y[39] * - (+2.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - + (+3.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - 2.04754260e-08 * T3 + 7.83505640e-12 * T4) * 0.0217367677426367; // species 42: NCO result += y[42] * - (+1.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + + (+2.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + 4.80169640e-09 * T3 - 1.33135950e-12 * T4) * 0.0237998905205036; // species 43: CH3O2 result += y[43] * - (+7.35339000e-01 + 2.22003400e-02 * T - 1.88414600e-05 * T2 + + (+1.73533900e+00 + 2.22003400e-02 * T - 1.88414600e-05 * T2 + 9.50131400e-09 * T3 - 2.21726900e-12 * T4) * 0.0212616673399528; } else { // species 1: N2 result += y[1] * - (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; // species 2: H result += y[2] * - (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * 0.9920634920634921; // species 3: O result += y[3] * - (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * 0.0625039064941559; // species 4: OH result += y[4] * - (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * 0.0587993179279120; // species 5: HO2 result += y[5] * - (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * 0.0302975216627280; // species 6: H2 result += y[6] * - (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * 0.4960317460317460; // species 7: H2O result += y[7] * - (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * 0.0555092978073827; // species 8: H2O2 result += y[8] * - (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * 0.0293996589639560; // species 9: O2 result += y[9] * - (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * 0.0312519532470779; // species 10: C result += y[10] * - (+1.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + + (+2.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + 3.74291029e-11 * T3 - 4.87277893e-15 * T4) * 0.0832570144034635; // species 11: CH result += y[11] * - (+1.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - + (+2.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * 0.0768108149627468; // species 12: CH2 result += y[12] * - (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * 0.0712910814857061; // species 13: CH2* result += y[13] * - (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * 0.0712910814857061; // species 14: CH3 result += y[14] * - (+1.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + + (+2.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * 0.0665114732291320; // species 15: CH4 result += y[15] * - (-9.25148505e-01 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + + (+7.48514950e-02 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * 0.0623324814560868; // species 16: HCO result += y[16] * - (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * 0.0344613688055690; // species 17: CH2O result += y[17] * - (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * 0.0333044694598015; // species 18: CH3O result += y[18] * - (+3.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + + (+4.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * 0.0322227234645872; // species 19: CH3OH result += y[19] * - (+7.89707910e-01 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + + (+1.78970791e+00 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * 0.0312090381374446; // species 20: CO result += y[20] * - (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * 0.0357015351660121; // species 21: CO2 result += y[21] * - (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * 0.0227226249176305; // species 22: C2H2 result += y[22] * - (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * 0.0384054074813734; // species 23: H2CC result += y[23] * - (+3.27803400e+00 + 4.75628040e-03 * T - 1.63010090e-06 * T2 + + (+4.27803400e+00 + 4.75628040e-03 * T - 1.63010090e-06 * T2 + 2.54628060e-10 * T3 - 1.48863790e-14 * T4) * 0.0384054074813734; // species 24: C2H3 result += y[24] * - (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * 0.0369740442209569; // species 25: C2H4 result += y[25] * - (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * 0.0356455407428531; // species 26: C2H5 result += y[26] * - (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * 0.0344091941366733; // species 27: C2H6 result += y[27] * - (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * 0.0332557366145660; // species 28: HCCO result += y[28] * - (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * 0.0243730044602598; // species 29: CH2CO result += y[29] * - (+3.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + + (+4.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * 0.0237885672145967; // species 30: CH2CHO result += y[30] * - (+4.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + + (+5.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + 4.07030410e-10 * T3 - 2.17601710e-14 * T4) * 0.0232315019165989; // species 31: CH2OCH2 result += y[31] * - (+4.48876410e+00 + 1.20461900e-02 * T - 4.33369310e-06 * T2 + + (+5.48876410e+00 + 1.20461900e-02 * T - 4.33369310e-06 * T2 + 7.00283110e-10 * T3 - 4.19490880e-14 * T4) * 0.0226999296302181; // species 32: aC3H4 result += y[32] * - (+5.31687220e+00 + 1.11337280e-02 * T - 3.96293780e-06 * T2 + + (+6.31687220e+00 + 1.11337280e-02 * T - 3.96293780e-06 * T2 + 6.35642380e-10 * T3 - 3.78755400e-14 * T4) * 0.0249594409085237; // species 33: aC3H5 result += y[33] * - (+5.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + + (+6.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + 1.10808010e-09 * T3 - 9.03638870e-14 * T4) * 0.0243468945535997; // species 34: C3H6 result += y[34] * - (+5.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + + (+6.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + 7.21202200e-10 * T3 - 3.76620400e-14 * T4) * 0.0237636938285687; // species 35: nC3H7 result += y[35] * - (+6.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + + (+7.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * 0.0232077792476038; // species 36: C4H81 result += y[36] * - (+1.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + + (+2.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + 3.30896620e-09 * T3 - 2.53610450e-13 * T4) * 0.0178227703714265; // species 37: N result += y[37] * - (+1.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + + (+2.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + 3.02262450e-11 * T3 - 2.03609820e-15 * T4) * 0.0713928749910759; // species 38: NO result += y[38] * - (+2.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + + (+3.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + 6.94576690e-11 * T3 - 4.03360990e-15 * T4) * 0.0333266679997334; // species 39: NO2 result += y[39] * - (+3.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + + (+4.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + 1.57475100e-10 * T3 - 1.05108950e-14 * T4) * 0.0217367677426367; // species 42: NCO result += y[42] * - (+4.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + + (+5.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + 1.47890980e-10 * T3 - 9.09779960e-15 * T4) * 0.0237998905205036; // species 43: CH3O2 result += y[43] * - (+7.00891500e+00 + 5.46924100e-03 * T - 1.24339200e-06 * T2 + + (+8.00891500e+00 + 5.46924100e-03 * T - 1.24339200e-06 * T2 + 1.49181300e-10 * T3 - 7.61853300e-15 * T4) * 0.0212616673399528; } @@ -3988,13 +3794,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1382) { // species 40: HCNO result += y[40] * - (+1.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + + (+2.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + 4.41432836e-09 * T3 - 7.57521466e-13 * T4) * 0.0232423009877978; } else { // species 40: HCNO result += y[40] * - (+5.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + + (+6.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + 1.71666528e-10 * T3 - 1.01439391e-14 * T4) * 0.0232423009877978; } @@ -4003,611 +3809,521 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1478) { // species 41: HNCO result += y[41] * - (+2.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - + (+3.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * 0.0232423009877978; } else { // species 41: HNCO result += y[41] * - (+5.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + + (+6.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * 0.0232423009877978; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[44]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[44]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 44; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with no change at a midpoint T // species 0: AR - result += - y[0] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * - 0.0250312891113892; + result += y[0] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: N2 - result += - y[1] * - (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * - 0.0356964374955379; + result += y[1] * + (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * + 0.0356964374955379; // species 2: H - result += - y[2] * - (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + - 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[2] * + (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * + 0.9920634920634921; // species 3: O - result += - y[3] * - (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * - 0.0625039064941559; + result += y[3] * + (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * + 0.0625039064941559; // species 4: OH - result += - y[4] * - (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * + 0.0587993179279120; // species 5: HO2 - result += - y[5] * - (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * - 0.0302975216627280; + result += y[5] * + (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * + 0.0302975216627280; // species 6: H2 - result += - y[6] * - (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + - 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * - 0.4960317460317460; + result += y[6] * + (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * + 0.4960317460317460; // species 7: H2O - result += - y[7] * - (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * - 0.0555092978073827; + result += y[7] * + (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * + 0.0555092978073827; // species 8: H2O2 - result += - y[8] * - (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * - 0.0293996589639560; + result += y[8] * + (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * + 0.0293996589639560; // species 9: O2 - result += - y[9] * - (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * - 0.0312519532470779; + result += y[9] * + (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * + 0.0312519532470779; // species 10: C - result += - y[10] * - (+2.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - - 1.83058722e-10 * T3 + 5.33042892e-14 * T4 + 8.54438832e+04 * invT) * - 0.0832570144034635; + result += y[10] * + (+1.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - + 7.32234889e-10 * T3 + 2.66521446e-13 * T4) * + 0.0832570144034635; // species 11: CH - result += - y[11] * - (+3.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + - 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * - 0.0768108149627468; + result += y[11] * + (+2.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + + 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * + 0.0768108149627468; // species 12: CH2 - result += - y[12] * - (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * - 0.0712910814857061; + result += y[12] * + (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * + 0.0712910814857061; // species 13: CH2* - result += - y[13] * - (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * - 0.0712910814857061; + result += y[13] * + (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * + 0.0712910814857061; // species 14: CH3 - result += - y[14] * - (+3.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - - 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * - 0.0665114732291320; + result += y[14] * + (+2.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - + 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * + 0.0665114732291320; // species 15: CH4 - result += - y[15] * - (+5.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - - 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * - 0.0623324814560868; + result += y[15] * + (+4.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - + 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * + 0.0623324814560868; // species 16: HCO - result += - y[16] * - (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * - 0.0344613688055690; + result += y[16] * + (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * + 0.0344613688055690; // species 17: CH2O - result += - y[17] * - (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * - 0.0333044694598015; + result += y[17] * + (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * + 0.0333044694598015; // species 18: CH3O - result += - y[18] * - (+3.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - - 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * - 0.0322227234645872; + result += y[18] * + (+2.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - + 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * + 0.0322227234645872; // species 19: CH3OH - result += - y[19] * - (+5.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - - 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * - 0.0312090381374446; + result += y[19] * + (+4.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - + 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * + 0.0312090381374446; // species 20: CO - result += - y[20] * - (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + - 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * - 0.0357015351660121; + result += y[20] * + (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * + 0.0357015351660121; // species 21: CO2 - result += - y[21] * - (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + - 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * - 0.0227226249176305; + result += y[21] * + (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * + 0.0227226249176305; // species 22: C2H2 - result += - y[22] * - (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + - 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * - 0.0384054074813734; + result += y[22] * + (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * + 0.0384054074813734; // species 23: H2CC - result += - y[23] * - (+3.28154830e+00 + 3.48823955e-03 * T - 7.95174800e-07 * T2 - - 3.02610800e-10 * T3 + 1.96379090e-13 * T4 + 4.86217940e+04 * invT) * - 0.0384054074813734; + result += y[23] * + (+2.28154830e+00 + 6.97647910e-03 * T - 2.38552440e-06 * T2 - + 1.21044320e-09 * T3 + 9.81895450e-13 * T4) * + 0.0384054074813734; // species 24: C2H3 - result += - y[24] * - (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * - 0.0369740442209569; + result += y[24] * + (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * + 0.0369740442209569; // species 25: C2H4 - result += - y[25] * - (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * - 0.0356455407428531; + result += y[25] * + (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * + 0.0356455407428531; // species 26: C2H5 - result += - y[26] * - (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * - 0.0344091941366733; + result += y[26] * + (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * + 0.0344091941366733; // species 27: C2H6 - result += - y[27] * - (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * - 0.0332557366145660; + result += y[27] * + (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * + 0.0332557366145660; // species 28: HCCO - result += - y[28] * - (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + - 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * - 0.0243730044602598; + result += y[28] * + (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * + 0.0243730044602598; // species 29: CH2CO - result += - y[29] * - (+2.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + - 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.27000000e+03 * invT) * - 0.0237885672145967; + result += y[29] * + (+1.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + + 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * + 0.0237885672145967; // species 30: CH2CHO - result += - y[30] * - (+3.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - - 1.78964578e-09 * T3 + 5.73477020e-13 * T4 + 6.20000000e+01 * invT) * - 0.0232315019165989; + result += y[30] * + (+2.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - + 7.15858310e-09 * T3 + 2.86738510e-12 * T4) * + 0.0232315019165989; // species 31: CH2OCH2 - result += - y[31] * - (+3.75905320e+00 - 4.72060900e-03 * T + 2.67699070e-05 * T2 - - 2.52019700e-08 * T3 + 8.00798420e-12 * T4 - 7.56081430e+03 * invT) * - 0.0226999296302181; + result += y[31] * + (+2.75905320e+00 - 9.44121800e-03 * T + 8.03097210e-05 * T2 - + 1.00807880e-07 * T3 + 4.00399210e-11 * T4) * + 0.0226999296302181; // species 32: aC3H4 - result += - y[32] * - (+2.61304450e+00 + 6.06128750e-03 * T + 6.17996000e-06 * T2 - - 8.63128725e-09 * T3 + 3.06701580e-12 * T4 + 2.15415670e+04 * invT) * - 0.0249594409085237; + result += y[32] * + (+1.61304450e+00 + 1.21225750e-02 * T + 1.85398800e-05 * T2 - + 3.45251490e-08 * T3 + 1.53350790e-11 * T4) * + 0.0249594409085237; // species 33: aC3H5 - result += - y[33] * - (+1.36318350e+00 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - - 8.33888875e-09 * T3 + 3.16931420e-12 * T4 + 1.92456290e+04 * invT) * - 0.0243468945535997; + result += y[33] * + (+3.63183500e-01 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - + 3.33555550e-08 * T3 + 1.58465710e-11 * T4) * + 0.0243468945535997; // species 34: C3H6 - result += - y[34] * - (+1.49330700e+00 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - - 4.17228000e-09 * T3 + 1.43162920e-12 * T4 + 1.07482600e+03 * invT) * - 0.0237636938285687; + result += y[34] * + (+4.93307000e-01 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - + 1.66891200e-08 * T3 + 7.15814600e-12 * T4) * + 0.0237636938285687; // species 35: nC3H7 - result += - y[35] * - (+1.04911730e+00 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - - 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * - 0.0232077792476038; + result += y[35] * + (+4.91173000e-02 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - + 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * + 0.0232077792476038; // species 36: C4H81 - result += - y[36] * - (+1.18113800e+00 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - - 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT) * - 0.0178227703714265; + result += y[36] * + (+1.81138000e-01 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - + 2.46548880e-08 * T3 + 1.11101930e-11 * T4) * + 0.0178227703714265; // species 37: N - result += - y[37] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 5.61046370e+04 * invT) * - 0.0713928749910759; + result += y[37] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.0713928749910759; // species 38: NO - result += - y[38] * - (+4.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - - 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + 9.84462300e+03 * invT) * - 0.0333266679997334; + result += y[38] * + (+3.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - + 9.33613540e-09 * T3 + 2.80357700e-12 * T4) * + 0.0333266679997334; // species 39: NO2 - result += - y[39] * - (+3.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - - 5.11885650e-09 * T3 + 1.56701128e-12 * T4 + 2.89661790e+03 * invT) * - 0.0217367677426367; + result += y[39] * + (+2.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - + 2.04754260e-08 * T3 + 7.83505640e-12 * T4) * + 0.0217367677426367; // species 42: NCO - result += - y[42] * - (+2.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + - 1.20042410e-09 * T3 - 2.66271900e-13 * T4 + 1.46824770e+04 * invT) * - 0.0237998905205036; + result += y[42] * + (+1.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + + 4.80169640e-09 * T3 - 1.33135950e-12 * T4) * + 0.0237998905205036; // species 43: CH3O2 - result += - y[43] * - (+1.73533900e+00 + 1.11001700e-02 * T - 6.28048667e-06 * T2 + - 2.37532850e-09 * T3 - 4.43453800e-13 * T4 + 7.40078900e+02 * invT) * - 0.0212616673399528; + result += y[43] * + (+7.35339000e-01 + 2.22003400e-02 * T - 1.88414600e-05 * T2 + + 9.50131400e-09 * T3 - 2.21726900e-12 * T4) * + 0.0212616673399528; } else { // species 1: N2 - result += - y[1] * - (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + - 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[1] * + (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; // species 2: H - result += - y[2] * - (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[2] * + (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * + 0.9920634920634921; // species 3: O - result += - y[3] * - (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * - 0.0625039064941559; + result += y[3] * + (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * + 0.0625039064941559; // species 4: OH - result += - y[4] * - (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + - 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * + 0.0587993179279120; // species 5: HO2 - result += - y[5] * - (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * - 0.0302975216627280; + result += y[5] * + (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * + 0.0302975216627280; // species 6: H2 - result += - y[6] * - (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * - 0.4960317460317460; + result += y[6] * + (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * + 0.4960317460317460; // species 7: H2O - result += - y[7] * - (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * - 0.0555092978073827; + result += y[7] * + (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * + 0.0555092978073827; // species 8: H2O2 - result += - y[8] * - (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + - 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * - 0.0293996589639560; + result += y[8] * + (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * + 0.0293996589639560; // species 9: O2 - result += - y[9] * - (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + - 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * - 0.0312519532470779; + result += y[9] * + (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * + 0.0312519532470779; // species 10: C - result += - y[10] * - (+2.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + - 9.35727573e-12 * T3 - 9.74555786e-16 * T4 + 8.54512953e+04 * invT) * - 0.0832570144034635; + result += y[10] * + (+1.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + + 3.74291029e-11 * T3 - 4.87277893e-15 * T4) * + 0.0832570144034635; // species 11: CH - result += - y[11] * - (+2.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - - 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * - 0.0768108149627468; + result += y[11] * + (+1.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - + 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * + 0.0768108149627468; // species 12: CH2 - result += - y[12] * - (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + - 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * - 0.0712910814857061; + result += y[12] * + (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * + 0.0712910814857061; // species 13: CH2* - result += - y[13] * - (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + - 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * - 0.0712910814857061; + result += y[13] * + (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * + 0.0712910814857061; // species 14: CH3 - result += - y[14] * - (+2.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + - 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * - 0.0665114732291320; + result += y[14] * + (+1.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + + 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * + 0.0665114732291320; // species 15: CH4 - result += - y[15] * - (+7.48514950e-02 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + - 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * - 0.0623324814560868; + result += y[15] * + (-9.25148505e-01 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + + 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * + 0.0623324814560868; // species 16: HCO - result += - y[16] * - (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + - 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * - 0.0344613688055690; + result += y[16] * + (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * + 0.0344613688055690; // species 17: CH2O - result += - y[17] * - (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + - 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * - 0.0333044694598015; + result += y[17] * + (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * + 0.0333044694598015; // species 18: CH3O - result += - y[18] * - (+4.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + - 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * - 0.0322227234645872; + result += y[18] * + (+3.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + + 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * + 0.0322227234645872; // species 19: CH3OH - result += - y[19] * - (+1.78970791e+00 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + - 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * - 0.0312090381374446; + result += y[19] * + (+7.89707910e-01 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + + 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * + 0.0312090381374446; // species 20: CO - result += - y[20] * - (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + - 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * - 0.0357015351660121; + result += y[20] * + (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * + 0.0357015351660121; // species 21: CO2 - result += - y[21] * - (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + - 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * - 0.0227226249176305; + result += y[21] * + (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * + 0.0227226249176305; // species 22: C2H2 - result += - y[22] * - (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + - 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * - 0.0384054074813734; + result += y[22] * + (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * + 0.0384054074813734; // species 23: H2CC - result += - y[23] * - (+4.27803400e+00 + 2.37814020e-03 * T - 5.43366967e-07 * T2 + - 6.36570150e-11 * T3 - 2.97727580e-15 * T4 + 4.83166880e+04 * invT) * - 0.0384054074813734; + result += y[23] * + (+3.27803400e+00 + 4.75628040e-03 * T - 1.63010090e-06 * T2 + + 2.54628060e-10 * T3 - 1.48863790e-14 * T4) * + 0.0384054074813734; // species 24: C2H3 - result += - y[24] * - (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + - 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * - 0.0369740442209569; + result += y[24] * + (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * + 0.0369740442209569; // species 25: C2H4 - result += - y[25] * - (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + - 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * - 0.0356455407428531; + result += y[25] * + (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * + 0.0356455407428531; // species 26: C2H5 - result += - y[26] * - (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + - 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * - 0.0344091941366733; + result += y[26] * + (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * + 0.0344091941366733; // species 27: C2H6 - result += - y[27] * - (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + - 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * - 0.0332557366145660; + result += y[27] * + (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * + 0.0332557366145660; // species 28: HCCO - result += - y[28] * - (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + - 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * - 0.0243730044602598; + result += y[28] * + (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * + 0.0243730044602598; // species 29: CH2CO - result += - y[29] * - (+4.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + - 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.77850000e+03 * invT) * - 0.0237885672145967; + result += y[29] * + (+3.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + + 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * + 0.0237885672145967; // species 30: CH2CHO - result += - y[30] * - (+5.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + - 1.01757603e-10 * T3 - 4.35203420e-15 * T4 - 9.69500000e+02 * invT) * - 0.0232315019165989; + result += y[30] * + (+4.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + + 4.07030410e-10 * T3 - 2.17601710e-14 * T4) * + 0.0232315019165989; // species 31: CH2OCH2 - result += - y[31] * - (+5.48876410e+00 + 6.02309500e-03 * T - 1.44456437e-06 * T2 + - 1.75070777e-10 * T3 - 8.38981760e-15 * T4 - 9.18042510e+03 * invT) * - 0.0226999296302181; + result += y[31] * + (+4.48876410e+00 + 1.20461900e-02 * T - 4.33369310e-06 * T2 + + 7.00283110e-10 * T3 - 4.19490880e-14 * T4) * + 0.0226999296302181; // species 32: aC3H4 - result += - y[32] * - (+6.31687220e+00 + 5.56686400e-03 * T - 1.32097927e-06 * T2 + - 1.58910595e-10 * T3 - 7.57510800e-15 * T4 + 2.01174950e+04 * invT) * - 0.0249594409085237; + result += y[32] * + (+5.31687220e+00 + 1.11337280e-02 * T - 3.96293780e-06 * T2 + + 6.35642380e-10 * T3 - 3.78755400e-14 * T4) * + 0.0249594409085237; // species 33: aC3H5 - result += - y[33] * - (+6.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + - 2.77020025e-10 * T3 - 1.80727774e-14 * T4 + 1.74824490e+04 * invT) * - 0.0243468945535997; + result += y[33] * + (+5.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + + 1.10808010e-09 * T3 - 9.03638870e-14 * T4) * + 0.0243468945535997; // species 34: C3H6 - result += - y[34] * - (+6.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + - 1.80300550e-10 * T3 - 7.53240800e-15 * T4 - 9.23570300e+02 * invT) * - 0.0237636938285687; + result += y[34] * + (+5.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + + 7.21202200e-10 * T3 - 3.76620400e-14 * T4) * + 0.0237636938285687; // species 35: nC3H7 - result += - y[35] * - (+7.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + - 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * - 0.0232077792476038; + result += y[35] * + (+6.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + + 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * + 0.0232077792476038; // species 36: C4H81 - result += - y[36] * - (+2.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + - 8.27241550e-10 * T3 - 5.07220900e-14 * T4 - 2.13972310e+03 * invT) * - 0.0178227703714265; + result += y[36] * + (+1.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + + 3.30896620e-09 * T3 - 2.53610450e-13 * T4) * + 0.0178227703714265; // species 37: N - result += - y[37] * - (+2.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + - 7.55656125e-12 * T3 - 4.07219640e-16 * T4 + 5.61337730e+04 * invT) * - 0.0713928749910759; + result += y[37] * + (+1.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + + 3.02262450e-11 * T3 - 2.03609820e-15 * T4) * + 0.0713928749910759; // species 38: NO - result += - y[38] * - (+3.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + - 1.73644173e-11 * T3 - 8.06721980e-16 * T4 + 9.92097460e+03 * invT) * - 0.0333266679997334; + result += y[38] * + (+2.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + + 6.94576690e-11 * T3 - 4.03360990e-15 * T4) * + 0.0333266679997334; // species 39: NO2 - result += - y[39] * - (+4.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + - 3.93687750e-11 * T3 - 2.10217900e-15 * T4 + 2.31649830e+03 * invT) * - 0.0217367677426367; + result += y[39] * + (+3.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + + 1.57475100e-10 * T3 - 1.05108950e-14 * T4) * + 0.0217367677426367; // species 42: NCO - result += - y[42] * - (+5.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + - 3.69727450e-11 * T3 - 1.81955992e-15 * T4 + 1.40041230e+04 * invT) * - 0.0237998905205036; + result += y[42] * + (+4.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + + 1.47890980e-10 * T3 - 9.09779960e-15 * T4) * + 0.0237998905205036; // species 43: CH3O2 - result += - y[43] * - (+8.00891500e+00 + 2.73462050e-03 * T - 4.14464000e-07 * T2 + - 3.72953250e-11 * T3 - 1.52370660e-15 * T4 - 1.13786900e+03 * invT) * - 0.0212616673399528; + result += y[43] * + (+7.00891500e+00 + 5.46924100e-03 * T - 1.24339200e-06 * T2 + + 1.49181300e-10 * T3 - 7.61853300e-15 * T4) * + 0.0212616673399528; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 40: HCNO - result += - y[40] * - (+2.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + - 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + 1.92990252e+04 * invT) * - 0.0232423009877978; + result += y[40] * + (+1.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + + 4.41432836e-09 * T3 - 7.57521466e-13 * T4) * + 0.0232423009877978; } else { // species 40: HCNO - result += - y[40] * - (+6.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + - 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + 1.79661339e+04 * invT) * - 0.0232423009877978; + result += y[40] * + (+5.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + + 1.71666528e-10 * T3 - 1.01439391e-14 * T4) * + 0.0232423009877978; } // species with midpoint at T=1478 kelvin if (T < 1478) { // species 41: HNCO - result += - y[41] * - (+3.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - - 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - 1.55873636e+04 * invT) * - 0.0232423009877978; - } else { - // species 41: HNCO - result += - y[41] * - (+6.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + - 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT) * - 0.0232423009877978; + result += y[41] * + (+2.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - + 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * + 0.0232423009877978; + } else { + // species 41: HNCO + result += y[41] * + (+5.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + + 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * + 0.0232423009877978; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[44]; // temporary energy array + amrex::Real hml[44]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 44; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -4619,7 +4335,7 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: AR result += y[0] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * 0.0250312891113892; @@ -4628,494 +4344,494 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 1: N2 result += y[1] * - (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * 0.0356964374955379; // species 2: H result += y[2] * - (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 3: O result += y[3] * - (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * 0.0625039064941559; // species 4: OH result += y[4] * - (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * 0.0587993179279120; // species 5: HO2 result += y[5] * - (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * 0.0302975216627280; // species 6: H2 result += y[6] * - (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * 0.4960317460317460; // species 7: H2O result += y[7] * - (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * 0.0555092978073827; // species 8: H2O2 result += y[8] * - (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * 0.0293996589639560; // species 9: O2 result += y[9] * - (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * 0.0312519532470779; // species 10: C result += y[10] * - (+1.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - + (+2.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - 1.83058722e-10 * T3 + 5.33042892e-14 * T4 + 8.54438832e+04 * invT) * 0.0832570144034635; // species 11: CH result += y[11] * - (+2.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + + (+3.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * 0.0768108149627468; // species 12: CH2 result += y[12] * - (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * 0.0712910814857061; // species 13: CH2* result += y[13] * - (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * 0.0712910814857061; // species 14: CH3 result += y[14] * - (+2.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - + (+3.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * 0.0665114732291320; // species 15: CH4 result += y[15] * - (+4.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - + (+5.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * 0.0623324814560868; // species 16: HCO result += y[16] * - (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * 0.0344613688055690; // species 17: CH2O result += y[17] * - (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * 0.0333044694598015; // species 18: CH3O result += y[18] * - (+2.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - + (+3.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * 0.0322227234645872; // species 19: CH3OH result += y[19] * - (+4.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - + (+5.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * 0.0312090381374446; // species 20: CO result += y[20] * - (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * 0.0357015351660121; // species 21: CO2 result += y[21] * - (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * 0.0227226249176305; // species 22: C2H2 result += y[22] * - (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * 0.0384054074813734; // species 23: H2CC result += y[23] * - (+2.28154830e+00 + 3.48823955e-03 * T - 7.95174800e-07 * T2 - + (+3.28154830e+00 + 3.48823955e-03 * T - 7.95174800e-07 * T2 - 3.02610800e-10 * T3 + 1.96379090e-13 * T4 + 4.86217940e+04 * invT) * 0.0384054074813734; // species 24: C2H3 result += y[24] * - (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * 0.0369740442209569; // species 25: C2H4 result += y[25] * - (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * 0.0356455407428531; // species 26: C2H5 result += y[26] * - (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * 0.0344091941366733; // species 27: C2H6 result += y[27] * - (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * 0.0332557366145660; // species 28: HCCO result += y[28] * - (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * 0.0243730044602598; // species 29: CH2CO result += y[29] * - (+1.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + + (+2.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.27000000e+03 * invT) * 0.0237885672145967; // species 30: CH2CHO result += y[30] * - (+2.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - + (+3.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - 1.78964578e-09 * T3 + 5.73477020e-13 * T4 + 6.20000000e+01 * invT) * 0.0232315019165989; // species 31: CH2OCH2 result += y[31] * - (+2.75905320e+00 - 4.72060900e-03 * T + 2.67699070e-05 * T2 - + (+3.75905320e+00 - 4.72060900e-03 * T + 2.67699070e-05 * T2 - 2.52019700e-08 * T3 + 8.00798420e-12 * T4 - 7.56081430e+03 * invT) * 0.0226999296302181; // species 32: aC3H4 result += y[32] * - (+1.61304450e+00 + 6.06128750e-03 * T + 6.17996000e-06 * T2 - + (+2.61304450e+00 + 6.06128750e-03 * T + 6.17996000e-06 * T2 - 8.63128725e-09 * T3 + 3.06701580e-12 * T4 + 2.15415670e+04 * invT) * 0.0249594409085237; // species 33: aC3H5 result += y[33] * - (+3.63183500e-01 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - + (+1.36318350e+00 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - 8.33888875e-09 * T3 + 3.16931420e-12 * T4 + 1.92456290e+04 * invT) * 0.0243468945535997; // species 34: C3H6 result += y[34] * - (+4.93307000e-01 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - + (+1.49330700e+00 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - 4.17228000e-09 * T3 + 1.43162920e-12 * T4 + 1.07482600e+03 * invT) * 0.0237636938285687; // species 35: nC3H7 result += y[35] * - (+4.91173000e-02 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - + (+1.04911730e+00 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * 0.0232077792476038; // species 36: C4H81 result += y[36] * - (+1.81138000e-01 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - + (+1.18113800e+00 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT) * 0.0178227703714265; // species 37: N result += y[37] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 5.61046370e+04 * invT) * 0.0713928749910759; // species 38: NO result += y[38] * - (+3.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - + (+4.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + 9.84462300e+03 * invT) * 0.0333266679997334; // species 39: NO2 result += y[39] * - (+2.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - + (+3.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - 5.11885650e-09 * T3 + 1.56701128e-12 * T4 + 2.89661790e+03 * invT) * 0.0217367677426367; // species 42: NCO result += y[42] * - (+1.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + + (+2.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + 1.20042410e-09 * T3 - 2.66271900e-13 * T4 + 1.46824770e+04 * invT) * 0.0237998905205036; // species 43: CH3O2 result += y[43] * - (+7.35339000e-01 + 1.11001700e-02 * T - 6.28048667e-06 * T2 + + (+1.73533900e+00 + 1.11001700e-02 * T - 6.28048667e-06 * T2 + 2.37532850e-09 * T3 - 4.43453800e-13 * T4 + 7.40078900e+02 * invT) * 0.0212616673399528; } else { // species 1: N2 result += y[1] * - (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; // species 2: H result += y[2] * - (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 3: O result += y[3] * - (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * 0.0625039064941559; // species 4: OH result += y[4] * - (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * 0.0587993179279120; // species 5: HO2 result += y[5] * - (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * 0.0302975216627280; // species 6: H2 result += y[6] * - (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * 0.4960317460317460; // species 7: H2O result += y[7] * - (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * 0.0555092978073827; // species 8: H2O2 result += y[8] * - (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * 0.0293996589639560; // species 9: O2 result += y[9] * - (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * 0.0312519532470779; // species 10: C result += y[10] * - (+1.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + + (+2.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + 9.35727573e-12 * T3 - 9.74555786e-16 * T4 + 8.54512953e+04 * invT) * 0.0832570144034635; // species 11: CH result += y[11] * - (+1.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - + (+2.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * 0.0768108149627468; // species 12: CH2 result += y[12] * - (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * 0.0712910814857061; // species 13: CH2* result += y[13] * - (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * 0.0712910814857061; // species 14: CH3 result += y[14] * - (+1.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + + (+2.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * 0.0665114732291320; // species 15: CH4 result += y[15] * - (-9.25148505e-01 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + + (+7.48514950e-02 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * 0.0623324814560868; // species 16: HCO result += y[16] * - (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * 0.0344613688055690; // species 17: CH2O result += y[17] * - (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * 0.0333044694598015; // species 18: CH3O result += y[18] * - (+3.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + + (+4.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * 0.0322227234645872; // species 19: CH3OH result += y[19] * - (+7.89707910e-01 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + + (+1.78970791e+00 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * 0.0312090381374446; // species 20: CO result += y[20] * - (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * 0.0357015351660121; // species 21: CO2 result += y[21] * - (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * 0.0227226249176305; // species 22: C2H2 result += y[22] * - (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * 0.0384054074813734; // species 23: H2CC result += y[23] * - (+3.27803400e+00 + 2.37814020e-03 * T - 5.43366967e-07 * T2 + + (+4.27803400e+00 + 2.37814020e-03 * T - 5.43366967e-07 * T2 + 6.36570150e-11 * T3 - 2.97727580e-15 * T4 + 4.83166880e+04 * invT) * 0.0384054074813734; // species 24: C2H3 result += y[24] * - (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * 0.0369740442209569; // species 25: C2H4 result += y[25] * - (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * 0.0356455407428531; // species 26: C2H5 result += y[26] * - (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * 0.0344091941366733; // species 27: C2H6 result += y[27] * - (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * 0.0332557366145660; // species 28: HCCO result += y[28] * - (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * 0.0243730044602598; // species 29: CH2CO result += y[29] * - (+3.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + + (+4.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.77850000e+03 * invT) * 0.0237885672145967; // species 30: CH2CHO result += y[30] * - (+4.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + + (+5.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + 1.01757603e-10 * T3 - 4.35203420e-15 * T4 - 9.69500000e+02 * invT) * 0.0232315019165989; // species 31: CH2OCH2 result += y[31] * - (+4.48876410e+00 + 6.02309500e-03 * T - 1.44456437e-06 * T2 + + (+5.48876410e+00 + 6.02309500e-03 * T - 1.44456437e-06 * T2 + 1.75070777e-10 * T3 - 8.38981760e-15 * T4 - 9.18042510e+03 * invT) * 0.0226999296302181; // species 32: aC3H4 result += y[32] * - (+5.31687220e+00 + 5.56686400e-03 * T - 1.32097927e-06 * T2 + + (+6.31687220e+00 + 5.56686400e-03 * T - 1.32097927e-06 * T2 + 1.58910595e-10 * T3 - 7.57510800e-15 * T4 + 2.01174950e+04 * invT) * 0.0249594409085237; // species 33: aC3H5 result += y[33] * - (+5.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + + (+6.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + 2.77020025e-10 * T3 - 1.80727774e-14 * T4 + 1.74824490e+04 * invT) * 0.0243468945535997; // species 34: C3H6 result += y[34] * - (+5.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + + (+6.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + 1.80300550e-10 * T3 - 7.53240800e-15 * T4 - 9.23570300e+02 * invT) * 0.0237636938285687; // species 35: nC3H7 result += y[35] * - (+6.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + + (+7.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * 0.0232077792476038; // species 36: C4H81 result += y[36] * - (+1.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + + (+2.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + 8.27241550e-10 * T3 - 5.07220900e-14 * T4 - 2.13972310e+03 * invT) * 0.0178227703714265; // species 37: N result += y[37] * - (+1.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + + (+2.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + 7.55656125e-12 * T3 - 4.07219640e-16 * T4 + 5.61337730e+04 * invT) * 0.0713928749910759; // species 38: NO result += y[38] * - (+2.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + + (+3.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + 1.73644173e-11 * T3 - 8.06721980e-16 * T4 + 9.92097460e+03 * invT) * 0.0333266679997334; // species 39: NO2 result += y[39] * - (+3.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + + (+4.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + 3.93687750e-11 * T3 - 2.10217900e-15 * T4 + 2.31649830e+03 * invT) * 0.0217367677426367; // species 42: NCO result += y[42] * - (+4.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + + (+5.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + 3.69727450e-11 * T3 - 1.81955992e-15 * T4 + 1.40041230e+04 * invT) * 0.0237998905205036; // species 43: CH3O2 result += y[43] * - (+7.00891500e+00 + 2.73462050e-03 * T - 4.14464000e-07 * T2 + + (+8.00891500e+00 + 2.73462050e-03 * T - 4.14464000e-07 * T2 + 3.72953250e-11 * T3 - 1.52370660e-15 * T4 - 1.13786900e+03 * invT) * 0.0212616673399528; } @@ -5125,14 +4841,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 40: HCNO result += y[40] * - (+1.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + + (+2.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + 1.92990252e+04 * invT) * 0.0232423009877978; } else { // species 40: HCNO result += y[40] * - (+5.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + + (+6.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + 1.79661339e+04 * invT) * 0.0232423009877978; } @@ -5142,8354 +4858,8638 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 41: HNCO result += y[41] * - (+2.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - + (+3.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - 1.55873636e+04 * invT) * 0.0232423009877978; } else { // species 41: HNCO result += y[41] * - (+5.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + + (+6.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT) * 0.0232423009877978; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[44]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[44]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 44; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - sbml = result * 8.31446261815324e+07; + ubml = result * RT; } -// get mixture entropy in mass units +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[44]; // temporary storage - amrex::Real x[44]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; - // Compute inverse of mean molecular wt first - for (int i = 0; i < 44; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (39.950000 * YOW); - x[1] = y[1] / (28.014000 * YOW); - x[2] = y[2] / (1.008000 * YOW); - x[3] = y[3] / (15.999000 * YOW); - x[4] = y[4] / (17.007000 * YOW); - x[5] = y[5] / (33.006000 * YOW); - x[6] = y[6] / (2.016000 * YOW); - x[7] = y[7] / (18.015000 * YOW); - x[8] = y[8] / (34.014000 * YOW); - x[9] = y[9] / (31.998000 * YOW); - x[10] = y[10] / (12.011000 * YOW); - x[11] = y[11] / (13.019000 * YOW); - x[12] = y[12] / (14.027000 * YOW); - x[13] = y[13] / (14.027000 * YOW); - x[14] = y[14] / (15.035000 * YOW); - x[15] = y[15] / (16.043000 * YOW); - x[16] = y[16] / (29.018000 * YOW); - x[17] = y[17] / (30.026000 * YOW); - x[18] = y[18] / (31.034000 * YOW); - x[19] = y[19] / (32.042000 * YOW); - x[20] = y[20] / (28.010000 * YOW); - x[21] = y[21] / (44.009000 * YOW); - x[22] = y[22] / (26.038000 * YOW); - x[23] = y[23] / (26.038000 * YOW); - x[24] = y[24] / (27.046000 * YOW); - x[25] = y[25] / (28.054000 * YOW); - x[26] = y[26] / (29.062000 * YOW); - x[27] = y[27] / (30.070000 * YOW); - x[28] = y[28] / (41.029000 * YOW); - x[29] = y[29] / (42.037000 * YOW); - x[30] = y[30] / (43.045000 * YOW); - x[31] = y[31] / (44.053000 * YOW); - x[32] = y[32] / (40.065000 * YOW); - x[33] = y[33] / (41.073000 * YOW); - x[34] = y[34] / (42.081000 * YOW); - x[35] = y[35] / (43.089000 * YOW); - x[36] = y[36] / (56.108000 * YOW); - x[37] = y[37] / (14.007000 * YOW); - x[38] = y[38] / (30.006000 * YOW); - x[39] = y[39] / (46.005000 * YOW); - x[40] = y[40] / (43.025000 * YOW); - x[41] = y[41] / (43.025000 * YOW); - x[42] = y[42] / (42.017000 * YOW); - x[43] = y[43] / (47.033000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 44; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); - } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; -} - -// get temperature given internal energy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; - } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); - } - for (int i = 0; i < maxiter; ++i) { - CKUBMS(t1, y, e1); - CKCVBS(t1, y, cv); - dt = (e - e1) / cv; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} - -// get temperature given enthalpy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_HY( - const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real h1, hmin, hmax, cp, t1, dt; - CKHBMS(tmin, y, hmin); - CKHBMS(tmax, y, hmax); - if (h < hmin) { - // Linear Extrapolation below tmin - CKCPBS(tmin, y, cp); - t = tmin - (hmin - h) / cp; - ierr = 1; - return; - } - if (h > hmax) { - // Linear Extrapolation above tmax - CKCPBS(tmax, y, cp); - t = tmax - (hmax - h) / cp; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); - } - for (int i = 0; i < maxiter; ++i) { - CKHBMS(t1, y, h1); - CKCPBS(t1, y, cp); - dt = (h - h1) / cp; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} - -// Compute P = rhoRT/W(x) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPX( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& P) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 39.950000; // AR - XW += x[1] * 28.014000; // N2 - XW += x[2] * 1.008000; // H - XW += x[3] * 15.999000; // O - XW += x[4] * 17.007000; // OH - XW += x[5] * 33.006000; // HO2 - XW += x[6] * 2.016000; // H2 - XW += x[7] * 18.015000; // H2O - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 31.998000; // O2 - XW += x[10] * 12.011000; // C - XW += x[11] * 13.019000; // CH - XW += x[12] * 14.027000; // CH2 - XW += x[13] * 14.027000; // CH2* - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 16.043000; // CH4 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH3O - XW += x[19] * 32.042000; // CH3OH - XW += x[20] * 28.010000; // CO - XW += x[21] * 44.009000; // CO2 - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 26.038000; // H2CC - XW += x[24] * 27.046000; // C2H3 - XW += x[25] * 28.054000; // C2H4 - XW += x[26] * 29.062000; // C2H5 - XW += x[27] * 30.070000; // C2H6 - XW += x[28] * 41.029000; // HCCO - XW += x[29] * 42.037000; // CH2CO - XW += x[30] * 43.045000; // CH2CHO - XW += x[31] * 44.053000; // CH2OCH2 - XW += x[32] * 40.065000; // aC3H4 - XW += x[33] * 41.073000; // aC3H5 - XW += x[34] * 42.081000; // C3H6 - XW += x[35] * 43.089000; // nC3H7 - XW += x[36] * 56.108000; // C4H81 - XW += x[37] * 14.007000; // N - XW += x[38] * 30.006000; // NO - XW += x[39] * 46.005000; // NO2 - XW += x[40] * 43.025000; // HCNO - XW += x[41] * 43.025000; // HNCO - XW += x[42] * 42.017000; // NCO - XW += x[43] * 47.033000; // CH3O2 - P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(y) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPY( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& P) -{ - amrex::Real YOW = 0; // for computing mean MW - - for (int i = 0; i < 44; i++) { - YOW += y[i] * imw(i); - } - P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W -} + // species with no change at a midpoint T + // species 0: AR + result += + y[0] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * + 0.0250312891113892; -// Compute P = rhoRT/W(c) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPC( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& P) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 39.950000; // AR - W += c[1] * 28.014000; // N2 - W += c[2] * 1.008000; // H - W += c[3] * 15.999000; // O - W += c[4] * 17.007000; // OH - W += c[5] * 33.006000; // HO2 - W += c[6] * 2.016000; // H2 - W += c[7] * 18.015000; // H2O - W += c[8] * 34.014000; // H2O2 - W += c[9] * 31.998000; // O2 - W += c[10] * 12.011000; // C - W += c[11] * 13.019000; // CH - W += c[12] * 14.027000; // CH2 - W += c[13] * 14.027000; // CH2* - W += c[14] * 15.035000; // CH3 - W += c[15] * 16.043000; // CH4 - W += c[16] * 29.018000; // HCO - W += c[17] * 30.026000; // CH2O - W += c[18] * 31.034000; // CH3O - W += c[19] * 32.042000; // CH3OH - W += c[20] * 28.010000; // CO - W += c[21] * 44.009000; // CO2 - W += c[22] * 26.038000; // C2H2 - W += c[23] * 26.038000; // H2CC - W += c[24] * 27.046000; // C2H3 - W += c[25] * 28.054000; // C2H4 - W += c[26] * 29.062000; // C2H5 - W += c[27] * 30.070000; // C2H6 - W += c[28] * 41.029000; // HCCO - W += c[29] * 42.037000; // CH2CO - W += c[30] * 43.045000; // CH2CHO - W += c[31] * 44.053000; // CH2OCH2 - W += c[32] * 40.065000; // aC3H4 - W += c[33] * 41.073000; // aC3H5 - W += c[34] * 42.081000; // C3H6 - W += c[35] * 43.089000; // nC3H7 - W += c[36] * 56.108000; // C4H81 - W += c[37] * 14.007000; // N - W += c[38] * 30.006000; // NO - W += c[39] * 46.005000; // NO2 - W += c[40] * 43.025000; // HCNO - W += c[41] * 43.025000; // HNCO - W += c[42] * 42.017000; // NCO - W += c[43] * 47.033000; // CH3O2 - - for (int id = 0; id < 44; ++id) { - sumC += c[id]; - } - P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W -} - -// Compute rho = PW(x)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOX( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& rho) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 39.950000; // AR - XW += x[1] * 28.014000; // N2 - XW += x[2] * 1.008000; // H - XW += x[3] * 15.999000; // O - XW += x[4] * 17.007000; // OH - XW += x[5] * 33.006000; // HO2 - XW += x[6] * 2.016000; // H2 - XW += x[7] * 18.015000; // H2O - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 31.998000; // O2 - XW += x[10] * 12.011000; // C - XW += x[11] * 13.019000; // CH - XW += x[12] * 14.027000; // CH2 - XW += x[13] * 14.027000; // CH2* - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 16.043000; // CH4 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH3O - XW += x[19] * 32.042000; // CH3OH - XW += x[20] * 28.010000; // CO - XW += x[21] * 44.009000; // CO2 - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 26.038000; // H2CC - XW += x[24] * 27.046000; // C2H3 - XW += x[25] * 28.054000; // C2H4 - XW += x[26] * 29.062000; // C2H5 - XW += x[27] * 30.070000; // C2H6 - XW += x[28] * 41.029000; // HCCO - XW += x[29] * 42.037000; // CH2CO - XW += x[30] * 43.045000; // CH2CHO - XW += x[31] * 44.053000; // CH2OCH2 - XW += x[32] * 40.065000; // aC3H4 - XW += x[33] * 41.073000; // aC3H5 - XW += x[34] * 42.081000; // C3H6 - XW += x[35] * 43.089000; // nC3H7 - XW += x[36] * 56.108000; // C4H81 - XW += x[37] * 14.007000; // N - XW += x[38] * 30.006000; // NO - XW += x[39] * 46.005000; // NO2 - XW += x[40] * 43.025000; // HCNO - XW += x[41] * 43.025000; // HNCO - XW += x[42] * 42.017000; // NCO - XW += x[43] * 47.033000; // CH3O2 - rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) -} - -// Compute rho = P*W(y)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOY( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& rho) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 44; i++) { - YOW += y[i] * imw(i); - } - - rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) -} - -// Compute rho = P*W(c)/(R*T) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOC( - const amrex::Real P, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& rho) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 39.950000; // AR - W += c[1] * 28.014000; // N2 - W += c[2] * 1.008000; // H - W += c[3] * 15.999000; // O - W += c[4] * 17.007000; // OH - W += c[5] * 33.006000; // HO2 - W += c[6] * 2.016000; // H2 - W += c[7] * 18.015000; // H2O - W += c[8] * 34.014000; // H2O2 - W += c[9] * 31.998000; // O2 - W += c[10] * 12.011000; // C - W += c[11] * 13.019000; // CH - W += c[12] * 14.027000; // CH2 - W += c[13] * 14.027000; // CH2* - W += c[14] * 15.035000; // CH3 - W += c[15] * 16.043000; // CH4 - W += c[16] * 29.018000; // HCO - W += c[17] * 30.026000; // CH2O - W += c[18] * 31.034000; // CH3O - W += c[19] * 32.042000; // CH3OH - W += c[20] * 28.010000; // CO - W += c[21] * 44.009000; // CO2 - W += c[22] * 26.038000; // C2H2 - W += c[23] * 26.038000; // H2CC - W += c[24] * 27.046000; // C2H3 - W += c[25] * 28.054000; // C2H4 - W += c[26] * 29.062000; // C2H5 - W += c[27] * 30.070000; // C2H6 - W += c[28] * 41.029000; // HCCO - W += c[29] * 42.037000; // CH2CO - W += c[30] * 43.045000; // CH2CHO - W += c[31] * 44.053000; // CH2OCH2 - W += c[32] * 40.065000; // aC3H4 - W += c[33] * 41.073000; // aC3H5 - W += c[34] * 42.081000; // C3H6 - W += c[35] * 43.089000; // nC3H7 - W += c[36] * 56.108000; // C4H81 - W += c[37] * 14.007000; // N - W += c[38] * 30.006000; // NO - W += c[39] * 46.005000; // NO2 - W += c[40] * 43.025000; // HCNO - W += c[41] * 43.025000; // HNCO - W += c[42] * 42.017000; // NCO - W += c[43] * 47.033000; // CH3O2 - - for (int id = 0; id < 44; ++id) { - sumC += c[id]; - } - rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) -} - -// get molecular weight for all species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWT(amrex::Real wt[]) -{ - get_mw(wt); -} - -// given y[species]: mass fractions -// s mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWY(const amrex::Real y[], amrex::Real& wtm) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 44; i++) { - YOW += y[i] * imw(i); - } - - wtm = 1.0 / YOW; -} - -// given x[species]: mole fractions -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWX(const amrex::Real x[], amrex::Real& wtm) -{ - amrex::Real XW = 0; // see Eq 4 in CK Manual - XW += x[0] * 39.950000; // AR - XW += x[1] * 28.014000; // N2 - XW += x[2] * 1.008000; // H - XW += x[3] * 15.999000; // O - XW += x[4] * 17.007000; // OH - XW += x[5] * 33.006000; // HO2 - XW += x[6] * 2.016000; // H2 - XW += x[7] * 18.015000; // H2O - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 31.998000; // O2 - XW += x[10] * 12.011000; // C - XW += x[11] * 13.019000; // CH - XW += x[12] * 14.027000; // CH2 - XW += x[13] * 14.027000; // CH2* - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 16.043000; // CH4 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH3O - XW += x[19] * 32.042000; // CH3OH - XW += x[20] * 28.010000; // CO - XW += x[21] * 44.009000; // CO2 - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 26.038000; // H2CC - XW += x[24] * 27.046000; // C2H3 - XW += x[25] * 28.054000; // C2H4 - XW += x[26] * 29.062000; // C2H5 - XW += x[27] * 30.070000; // C2H6 - XW += x[28] * 41.029000; // HCCO - XW += x[29] * 42.037000; // CH2CO - XW += x[30] * 43.045000; // CH2CHO - XW += x[31] * 44.053000; // CH2OCH2 - XW += x[32] * 40.065000; // aC3H4 - XW += x[33] * 41.073000; // aC3H5 - XW += x[34] * 42.081000; // C3H6 - XW += x[35] * 43.089000; // nC3H7 - XW += x[36] * 56.108000; // C4H81 - XW += x[37] * 14.007000; // N - XW += x[38] * 30.006000; // NO - XW += x[39] * 46.005000; // NO2 - XW += x[40] * 43.025000; // HCNO - XW += x[41] * 43.025000; // HNCO - XW += x[42] * 42.017000; // NCO - XW += x[43] * 47.033000; // CH3O2 - wtm = XW; -} - -// given c[species]: molar concentration -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWC(const amrex::Real c[], amrex::Real& wtm) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 39.950000; // AR - W += c[1] * 28.014000; // N2 - W += c[2] * 1.008000; // H - W += c[3] * 15.999000; // O - W += c[4] * 17.007000; // OH - W += c[5] * 33.006000; // HO2 - W += c[6] * 2.016000; // H2 - W += c[7] * 18.015000; // H2O - W += c[8] * 34.014000; // H2O2 - W += c[9] * 31.998000; // O2 - W += c[10] * 12.011000; // C - W += c[11] * 13.019000; // CH - W += c[12] * 14.027000; // CH2 - W += c[13] * 14.027000; // CH2* - W += c[14] * 15.035000; // CH3 - W += c[15] * 16.043000; // CH4 - W += c[16] * 29.018000; // HCO - W += c[17] * 30.026000; // CH2O - W += c[18] * 31.034000; // CH3O - W += c[19] * 32.042000; // CH3OH - W += c[20] * 28.010000; // CO - W += c[21] * 44.009000; // CO2 - W += c[22] * 26.038000; // C2H2 - W += c[23] * 26.038000; // H2CC - W += c[24] * 27.046000; // C2H3 - W += c[25] * 28.054000; // C2H4 - W += c[26] * 29.062000; // C2H5 - W += c[27] * 30.070000; // C2H6 - W += c[28] * 41.029000; // HCCO - W += c[29] * 42.037000; // CH2CO - W += c[30] * 43.045000; // CH2CHO - W += c[31] * 44.053000; // CH2OCH2 - W += c[32] * 40.065000; // aC3H4 - W += c[33] * 41.073000; // aC3H5 - W += c[34] * 42.081000; // C3H6 - W += c[35] * 43.089000; // nC3H7 - W += c[36] * 56.108000; // C4H81 - W += c[37] * 14.007000; // N - W += c[38] * 30.006000; // NO - W += c[39] * 46.005000; // NO2 - W += c[40] * 43.025000; // HCNO - W += c[41] * 43.025000; // HNCO - W += c[42] * 42.017000; // NCO - W += c[43] * 47.033000; // CH3O2 - - for (int id = 0; id < 44; ++id) { - sumC += c[id]; - } - // CK provides no guard against division by zero - wtm = W / sumC; -} - -// get Cp/R as a function of T -// for all species (Eq 19) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPOR(const amrex::Real T, amrex::Real cpor[]) -{ - cp_R(cpor, T); -} - -// get H/RT as a function of T -// for all species (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHORT(const amrex::Real T, amrex::Real hort[]) -{ - speciesEnthalpy(hort, T); -} - -// get S/R as a function of T -// for all species (Eq 21) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSOR(const amrex::Real T, amrex::Real sor[]) -{ - speciesEntropy(sor, T); -} - -// convert y[species] (mass fracs) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTX(const amrex::Real y[], amrex::Real x[]) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 44; i++) { - YOW += y[i] * imw(i); - } - - amrex::Real YOWINV = 1.0 / YOW; - - for (int i = 0; i < 44; i++) { - x[i] = y[i] * imw(i) * YOWINV; - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real c[]) -{ - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 44; i++) { - c[i] = y[i] * imw(i); - } - for (int i = 0; i < 44; i++) { - YOW += c[i]; - } - - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // Now compute conversion - - for (int i = 0; i < 44; i++) { - c[i] = PWORT * y[i] * imw(i); - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCR( - const amrex::Real rho, - amrex::Real /*T*/, - const amrex::Real y[], - amrex::Real c[]) -{ - - for (int i = 0; i < 44; i++) { - c[i] = rho * y[i] * imw(i); - } -} - -// convert x[species] (mole fracs) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTY(const amrex::Real x[], amrex::Real y[]) -{ - amrex::Real XW = 0; // See Eq 4, 9 in CK Manual - // Compute mean molecular wt first - XW += x[0] * 39.950000; // AR - XW += x[1] * 28.014000; // N2 - XW += x[2] * 1.008000; // H - XW += x[3] * 15.999000; // O - XW += x[4] * 17.007000; // OH - XW += x[5] * 33.006000; // HO2 - XW += x[6] * 2.016000; // H2 - XW += x[7] * 18.015000; // H2O - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 31.998000; // O2 - XW += x[10] * 12.011000; // C - XW += x[11] * 13.019000; // CH - XW += x[12] * 14.027000; // CH2 - XW += x[13] * 14.027000; // CH2* - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 16.043000; // CH4 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH3O - XW += x[19] * 32.042000; // CH3OH - XW += x[20] * 28.010000; // CO - XW += x[21] * 44.009000; // CO2 - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 26.038000; // H2CC - XW += x[24] * 27.046000; // C2H3 - XW += x[25] * 28.054000; // C2H4 - XW += x[26] * 29.062000; // C2H5 - XW += x[27] * 30.070000; // C2H6 - XW += x[28] * 41.029000; // HCCO - XW += x[29] * 42.037000; // CH2CO - XW += x[30] * 43.045000; // CH2CHO - XW += x[31] * 44.053000; // CH2OCH2 - XW += x[32] * 40.065000; // aC3H4 - XW += x[33] * 41.073000; // aC3H5 - XW += x[34] * 42.081000; // C3H6 - XW += x[35] * 43.089000; // nC3H7 - XW += x[36] * 56.108000; // C4H81 - XW += x[37] * 14.007000; // N - XW += x[38] * 30.006000; // NO - XW += x[39] * 46.005000; // NO2 - XW += x[40] * 43.025000; // HCNO - XW += x[41] * 43.025000; // HNCO - XW += x[42] * 42.017000; // NCO - XW += x[43] * 47.033000; // CH3O2 - // Now compute conversion - amrex::Real XWinv = 1.0 / XW; - y[0] = x[0] * 39.950000 * XWinv; - y[1] = x[1] * 28.014000 * XWinv; - y[2] = x[2] * 1.008000 * XWinv; - y[3] = x[3] * 15.999000 * XWinv; - y[4] = x[4] * 17.007000 * XWinv; - y[5] = x[5] * 33.006000 * XWinv; - y[6] = x[6] * 2.016000 * XWinv; - y[7] = x[7] * 18.015000 * XWinv; - y[8] = x[8] * 34.014000 * XWinv; - y[9] = x[9] * 31.998000 * XWinv; - y[10] = x[10] * 12.011000 * XWinv; - y[11] = x[11] * 13.019000 * XWinv; - y[12] = x[12] * 14.027000 * XWinv; - y[13] = x[13] * 14.027000 * XWinv; - y[14] = x[14] * 15.035000 * XWinv; - y[15] = x[15] * 16.043000 * XWinv; - y[16] = x[16] * 29.018000 * XWinv; - y[17] = x[17] * 30.026000 * XWinv; - y[18] = x[18] * 31.034000 * XWinv; - y[19] = x[19] * 32.042000 * XWinv; - y[20] = x[20] * 28.010000 * XWinv; - y[21] = x[21] * 44.009000 * XWinv; - y[22] = x[22] * 26.038000 * XWinv; - y[23] = x[23] * 26.038000 * XWinv; - y[24] = x[24] * 27.046000 * XWinv; - y[25] = x[25] * 28.054000 * XWinv; - y[26] = x[26] * 29.062000 * XWinv; - y[27] = x[27] * 30.070000 * XWinv; - y[28] = x[28] * 41.029000 * XWinv; - y[29] = x[29] * 42.037000 * XWinv; - y[30] = x[30] * 43.045000 * XWinv; - y[31] = x[31] * 44.053000 * XWinv; - y[32] = x[32] * 40.065000 * XWinv; - y[33] = x[33] * 41.073000 * XWinv; - y[34] = x[34] * 42.081000 * XWinv; - y[35] = x[35] * 43.089000 * XWinv; - y[36] = x[36] * 56.108000 * XWinv; - y[37] = x[37] * 14.007000 * XWinv; - y[38] = x[38] * 30.006000 * XWinv; - y[39] = x[39] * 46.005000 * XWinv; - y[40] = x[40] * 43.025000 * XWinv; - y[41] = x[41] * 43.025000 * XWinv; - y[42] = x[42] * 42.017000 * XWinv; - y[43] = x[43] * 47.033000 * XWinv; -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT - - // Compute conversion, see Eq 10 - for (int id = 0; id < 44; ++id) { - c[id] = x[id] * PORT; - } -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCR( - const amrex::Real rho, - const amrex::Real /*T*/, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 39.950000; // AR - XW += x[1] * 28.014000; // N2 - XW += x[2] * 1.008000; // H - XW += x[3] * 15.999000; // O - XW += x[4] * 17.007000; // OH - XW += x[5] * 33.006000; // HO2 - XW += x[6] * 2.016000; // H2 - XW += x[7] * 18.015000; // H2O - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 31.998000; // O2 - XW += x[10] * 12.011000; // C - XW += x[11] * 13.019000; // CH - XW += x[12] * 14.027000; // CH2 - XW += x[13] * 14.027000; // CH2* - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 16.043000; // CH4 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH3O - XW += x[19] * 32.042000; // CH3OH - XW += x[20] * 28.010000; // CO - XW += x[21] * 44.009000; // CO2 - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 26.038000; // H2CC - XW += x[24] * 27.046000; // C2H3 - XW += x[25] * 28.054000; // C2H4 - XW += x[26] * 29.062000; // C2H5 - XW += x[27] * 30.070000; // C2H6 - XW += x[28] * 41.029000; // HCCO - XW += x[29] * 42.037000; // CH2CO - XW += x[30] * 43.045000; // CH2CHO - XW += x[31] * 44.053000; // CH2OCH2 - XW += x[32] * 40.065000; // aC3H4 - XW += x[33] * 41.073000; // aC3H5 - XW += x[34] * 42.081000; // C3H6 - XW += x[35] * 43.089000; // nC3H7 - XW += x[36] * 56.108000; // C4H81 - XW += x[37] * 14.007000; // N - XW += x[38] * 30.006000; // NO - XW += x[39] * 46.005000; // NO2 - XW += x[40] * 43.025000; // HCNO - XW += x[41] * 43.025000; // HNCO - XW += x[42] * 42.017000; // NCO - XW += x[43] * 47.033000; // CH3O2 - ROW = rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 44; ++id) { - c[id] = x[id] * ROW; - } -} - -// convert c[species] (molar conc) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTX(const amrex::Real c[], amrex::Real x[]) -{ - amrex::Real sumC = 0; - - // compute sum of c - for (int id = 0; id < 44; ++id) { - sumC += c[id]; - } - - // See Eq 13 - amrex::Real sumCinv = 1.0 / sumC; - for (int id = 0; id < 44; ++id) { - x[id] = c[id] * sumCinv; - } -} - -// convert c[species] (molar conc) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTY(const amrex::Real c[], amrex::Real y[]) -{ - amrex::Real CW = 0; // See Eq 12 in CK Manual - // compute denominator in eq 12 first - CW += c[0] * 39.950000; // AR - CW += c[1] * 28.014000; // N2 - CW += c[2] * 1.008000; // H - CW += c[3] * 15.999000; // O - CW += c[4] * 17.007000; // OH - CW += c[5] * 33.006000; // HO2 - CW += c[6] * 2.016000; // H2 - CW += c[7] * 18.015000; // H2O - CW += c[8] * 34.014000; // H2O2 - CW += c[9] * 31.998000; // O2 - CW += c[10] * 12.011000; // C - CW += c[11] * 13.019000; // CH - CW += c[12] * 14.027000; // CH2 - CW += c[13] * 14.027000; // CH2* - CW += c[14] * 15.035000; // CH3 - CW += c[15] * 16.043000; // CH4 - CW += c[16] * 29.018000; // HCO - CW += c[17] * 30.026000; // CH2O - CW += c[18] * 31.034000; // CH3O - CW += c[19] * 32.042000; // CH3OH - CW += c[20] * 28.010000; // CO - CW += c[21] * 44.009000; // CO2 - CW += c[22] * 26.038000; // C2H2 - CW += c[23] * 26.038000; // H2CC - CW += c[24] * 27.046000; // C2H3 - CW += c[25] * 28.054000; // C2H4 - CW += c[26] * 29.062000; // C2H5 - CW += c[27] * 30.070000; // C2H6 - CW += c[28] * 41.029000; // HCCO - CW += c[29] * 42.037000; // CH2CO - CW += c[30] * 43.045000; // CH2CHO - CW += c[31] * 44.053000; // CH2OCH2 - CW += c[32] * 40.065000; // aC3H4 - CW += c[33] * 41.073000; // aC3H5 - CW += c[34] * 42.081000; // C3H6 - CW += c[35] * 43.089000; // nC3H7 - CW += c[36] * 56.108000; // C4H81 - CW += c[37] * 14.007000; // N - CW += c[38] * 30.006000; // NO - CW += c[39] * 46.005000; // NO2 - CW += c[40] * 43.025000; // HCNO - CW += c[41] * 43.025000; // HNCO - CW += c[42] * 42.017000; // NCO - CW += c[43] * 47.033000; // CH3O2 - // Now compute conversion - amrex::Real CWinv = 1.0 / CW; - y[0] = c[0] * 39.950000 * CWinv; - y[1] = c[1] * 28.014000 * CWinv; - y[2] = c[2] * 1.008000 * CWinv; - y[3] = c[3] * 15.999000 * CWinv; - y[4] = c[4] * 17.007000 * CWinv; - y[5] = c[5] * 33.006000 * CWinv; - y[6] = c[6] * 2.016000 * CWinv; - y[7] = c[7] * 18.015000 * CWinv; - y[8] = c[8] * 34.014000 * CWinv; - y[9] = c[9] * 31.998000 * CWinv; - y[10] = c[10] * 12.011000 * CWinv; - y[11] = c[11] * 13.019000 * CWinv; - y[12] = c[12] * 14.027000 * CWinv; - y[13] = c[13] * 14.027000 * CWinv; - y[14] = c[14] * 15.035000 * CWinv; - y[15] = c[15] * 16.043000 * CWinv; - y[16] = c[16] * 29.018000 * CWinv; - y[17] = c[17] * 30.026000 * CWinv; - y[18] = c[18] * 31.034000 * CWinv; - y[19] = c[19] * 32.042000 * CWinv; - y[20] = c[20] * 28.010000 * CWinv; - y[21] = c[21] * 44.009000 * CWinv; - y[22] = c[22] * 26.038000 * CWinv; - y[23] = c[23] * 26.038000 * CWinv; - y[24] = c[24] * 27.046000 * CWinv; - y[25] = c[25] * 28.054000 * CWinv; - y[26] = c[26] * 29.062000 * CWinv; - y[27] = c[27] * 30.070000 * CWinv; - y[28] = c[28] * 41.029000 * CWinv; - y[29] = c[29] * 42.037000 * CWinv; - y[30] = c[30] * 43.045000 * CWinv; - y[31] = c[31] * 44.053000 * CWinv; - y[32] = c[32] * 40.065000 * CWinv; - y[33] = c[33] * 41.073000 * CWinv; - y[34] = c[34] * 42.081000 * CWinv; - y[35] = c[35] * 43.089000 * CWinv; - y[36] = c[36] * 56.108000 * CWinv; - y[37] = c[37] * 14.007000 * CWinv; - y[38] = c[38] * 30.006000 * CWinv; - y[39] = c[39] * 46.005000 * CWinv; - y[40] = c[40] * 43.025000 * CWinv; - y[41] = c[41] * 43.025000 * CWinv; - y[42] = c[42] * 42.017000 * CWinv; - y[43] = c[43] * 47.033000 * CWinv; -} - -// get specific heat at constant volume as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVML(const amrex::Real T, amrex::Real cvml[]) -{ - cv_R(cvml, T); - - // convert to chemkin units - for (int id = 0; id < 44; ++id) { - cvml[id] *= 8.31446261815324e+07; - } -} - -// get specific heat at constant pressure as a -// function of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPML(const amrex::Real T, amrex::Real cpml[]) -{ - cp_R(cpml, T); - - // convert to chemkin units - for (int id = 0; id < 44; ++id) { - cpml[id] *= 8.31446261815324e+07; - } -} - -// get internal energy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUML(const amrex::Real T, amrex::Real uml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); - - // convert to chemkin units - for (int id = 0; id < 44; ++id) { - uml[id] *= RT; - } -} - -// get enthalpy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHML(const amrex::Real T, amrex::Real hml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); - - // convert to chemkin units - for (int id = 0; id < 44; ++id) { - hml[id] *= RT; - } -} - -// Returns the standard-state entropies in molar units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSML(const amrex::Real T, amrex::Real sml[]) -{ - speciesEntropy(sml, T); - - // convert to chemkin units - for (int id = 0; id < 44; ++id) { - sml[id] *= 8.31446261815324e+07; - } -} - -// Returns the specific heats at constant volume -// in mass units (Eq. 29) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVMS(const amrex::Real T, amrex::Real cvms[]) -{ - cv_R(cvms, T); - // multiply by R/molecularweight - cvms[0] *= 2.081217176008320e+06; // AR - cvms[1] *= 2.967966951578939e+06; // N2 - cvms[2] *= 8.248474819596468e+07; // H - cvms[3] *= 5.196863940342046e+06; // O - cvms[4] *= 4.888847308845322e+06; // OH - cvms[5] *= 2.519076112874398e+06; // HO2 - cvms[6] *= 4.124237409798234e+07; // H2 - cvms[7] *= 4.615299815794193e+06; // H2O - cvms[8] *= 2.444423654422661e+06; // H2O2 - cvms[9] *= 2.598431970171023e+06; // O2 - cvms[10] *= 6.922373339566431e+06; // C - cvms[11] *= 6.386406496776436e+06; // CH - cvms[12] *= 5.927470320206203e+06; // CH2 - cvms[13] *= 5.927470320206203e+06; // CH2* - cvms[14] *= 5.530071578419182e+06; // CH3 - cvms[15] *= 5.182610869633635e+06; // CH4 - cvms[16] *= 2.865277627042952e+06; // HCO - cvms[17] *= 2.769087663409458e+06; // CH2O - cvms[18] *= 2.679146297013998e+06; // CH3O - cvms[19] *= 2.594863809423020e+06; // CH3OH - cvms[20] *= 2.968390795484913e+06; // CO - cvms[21] *= 1.889264154639560e+06; // CO2 - cvms[22] *= 3.193203248388218e+06; // C2H2 - cvms[23] *= 3.193203248388218e+06; // H2CC - cvms[24] *= 3.074193085170909e+06; // C2H3 - cvms[25] *= 2.963735160103101e+06; // C2H4 - cvms[26] *= 2.860939583701480e+06; // C2H5 - cvms[27] *= 2.765035789209591e+06; // C2H6 - cvms[28] *= 2.026484344769124e+06; // HCCO - cvms[29] *= 1.977891528451897e+06; // CH2CO - cvms[30] *= 1.931574542491170e+06; // CH2CHO - cvms[31] *= 1.887377163451579e+06; // CH2OCH2 - cvms[32] *= 2.075243384039246e+06; // aC3H4 - cvms[33] *= 2.024313446340233e+06; // aC3H5 - cvms[34] *= 1.975823440068734e+06; // C3H6 - cvms[35] *= 1.929602130045543e+06; // nC3H7 - cvms[36] *= 1.481867580051551e+06; // C4H81 - cvms[37] *= 5.935933903157878e+06; // N - cvms[38] *= 2.770933352713870e+06; // NO - cvms[39] *= 1.807295428356318e+06; // NO2 - cvms[40] *= 1.932472427229109e+06; // HCNO - cvms[41] *= 1.932472427229109e+06; // HNCO - cvms[42] *= 1.978833000488669e+06; // NCO - cvms[43] *= 1.767793382976472e+06; // CH3O2 -} - -// Returns the specific heats at constant pressure -// in mass units (Eq. 26) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPMS(const amrex::Real T, amrex::Real cpms[]) -{ - cp_R(cpms, T); - // multiply by R/molecularweight - cpms[0] *= 2.081217176008320e+06; // AR - cpms[1] *= 2.967966951578939e+06; // N2 - cpms[2] *= 8.248474819596468e+07; // H - cpms[3] *= 5.196863940342046e+06; // O - cpms[4] *= 4.888847308845322e+06; // OH - cpms[5] *= 2.519076112874398e+06; // HO2 - cpms[6] *= 4.124237409798234e+07; // H2 - cpms[7] *= 4.615299815794193e+06; // H2O - cpms[8] *= 2.444423654422661e+06; // H2O2 - cpms[9] *= 2.598431970171023e+06; // O2 - cpms[10] *= 6.922373339566431e+06; // C - cpms[11] *= 6.386406496776436e+06; // CH - cpms[12] *= 5.927470320206203e+06; // CH2 - cpms[13] *= 5.927470320206203e+06; // CH2* - cpms[14] *= 5.530071578419182e+06; // CH3 - cpms[15] *= 5.182610869633635e+06; // CH4 - cpms[16] *= 2.865277627042952e+06; // HCO - cpms[17] *= 2.769087663409458e+06; // CH2O - cpms[18] *= 2.679146297013998e+06; // CH3O - cpms[19] *= 2.594863809423020e+06; // CH3OH - cpms[20] *= 2.968390795484913e+06; // CO - cpms[21] *= 1.889264154639560e+06; // CO2 - cpms[22] *= 3.193203248388218e+06; // C2H2 - cpms[23] *= 3.193203248388218e+06; // H2CC - cpms[24] *= 3.074193085170909e+06; // C2H3 - cpms[25] *= 2.963735160103101e+06; // C2H4 - cpms[26] *= 2.860939583701480e+06; // C2H5 - cpms[27] *= 2.765035789209591e+06; // C2H6 - cpms[28] *= 2.026484344769124e+06; // HCCO - cpms[29] *= 1.977891528451897e+06; // CH2CO - cpms[30] *= 1.931574542491170e+06; // CH2CHO - cpms[31] *= 1.887377163451579e+06; // CH2OCH2 - cpms[32] *= 2.075243384039246e+06; // aC3H4 - cpms[33] *= 2.024313446340233e+06; // aC3H5 - cpms[34] *= 1.975823440068734e+06; // C3H6 - cpms[35] *= 1.929602130045543e+06; // nC3H7 - cpms[36] *= 1.481867580051551e+06; // C4H81 - cpms[37] *= 5.935933903157878e+06; // N - cpms[38] *= 2.770933352713870e+06; // NO - cpms[39] *= 1.807295428356318e+06; // NO2 - cpms[40] *= 1.932472427229109e+06; // HCNO - cpms[41] *= 1.932472427229109e+06; // HNCO - cpms[42] *= 1.978833000488669e+06; // NCO - cpms[43] *= 1.767793382976472e+06; // CH3O2 -} - -// Returns internal energy in mass units (Eq 30.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUMS(const amrex::Real T, amrex::Real ums[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesInternalEnergy(ums, T); - - for (int i = 0; i < 44; i++) { - ums[i] *= RT * imw(i); - } -} - -// Returns enthalpy in mass units (Eq 27.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHMS(const amrex::Real T, amrex::Real hms[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesEnthalpy(hms, T); - - for (int i = 0; i < 44; i++) { - hms[i] *= RT * imw(i); - } -} - -// Returns the entropies in mass units (Eq 28.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSMS(const amrex::Real T, amrex::Real sms[]) -{ - speciesEntropy(sms, T); - // multiply by R/molecularweight - sms[0] *= 2.081217176008320e+06; // AR - sms[1] *= 2.967966951578939e+06; // N2 - sms[2] *= 8.248474819596468e+07; // H - sms[3] *= 5.196863940342046e+06; // O - sms[4] *= 4.888847308845322e+06; // OH - sms[5] *= 2.519076112874398e+06; // HO2 - sms[6] *= 4.124237409798234e+07; // H2 - sms[7] *= 4.615299815794193e+06; // H2O - sms[8] *= 2.444423654422661e+06; // H2O2 - sms[9] *= 2.598431970171023e+06; // O2 - sms[10] *= 6.922373339566431e+06; // C - sms[11] *= 6.386406496776436e+06; // CH - sms[12] *= 5.927470320206203e+06; // CH2 - sms[13] *= 5.927470320206203e+06; // CH2* - sms[14] *= 5.530071578419182e+06; // CH3 - sms[15] *= 5.182610869633635e+06; // CH4 - sms[16] *= 2.865277627042952e+06; // HCO - sms[17] *= 2.769087663409458e+06; // CH2O - sms[18] *= 2.679146297013998e+06; // CH3O - sms[19] *= 2.594863809423020e+06; // CH3OH - sms[20] *= 2.968390795484913e+06; // CO - sms[21] *= 1.889264154639560e+06; // CO2 - sms[22] *= 3.193203248388218e+06; // C2H2 - sms[23] *= 3.193203248388218e+06; // H2CC - sms[24] *= 3.074193085170909e+06; // C2H3 - sms[25] *= 2.963735160103101e+06; // C2H4 - sms[26] *= 2.860939583701480e+06; // C2H5 - sms[27] *= 2.765035789209591e+06; // C2H6 - sms[28] *= 2.026484344769124e+06; // HCCO - sms[29] *= 1.977891528451897e+06; // CH2CO - sms[30] *= 1.931574542491170e+06; // CH2CHO - sms[31] *= 1.887377163451579e+06; // CH2OCH2 - sms[32] *= 2.075243384039246e+06; // aC3H4 - sms[33] *= 2.024313446340233e+06; // aC3H5 - sms[34] *= 1.975823440068734e+06; // C3H6 - sms[35] *= 1.929602130045543e+06; // nC3H7 - sms[36] *= 1.481867580051551e+06; // C4H81 - sms[37] *= 5.935933903157878e+06; // N - sms[38] *= 2.770933352713870e+06; // NO - sms[39] *= 1.807295428356318e+06; // NO2 - sms[40] *= 1.932472427229109e+06; // HCNO - sms[41] *= 1.932472427229109e+06; // HNCO - sms[42] *= 1.978833000488669e+06; // NCO - sms[43] *= 1.767793382976472e+06; // CH3O2 -} - -// GPU version of productionRate: no more use of thermo namespace vectors -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -comp_qfqr( - amrex::Real* qf, - amrex::Real* qr, - const amrex::Real* sc, - const amrex::Real* /*sc_qss*/, - const amrex::Real T, - const amrex::Real invT, - const amrex::Real logT) -{ - - // reaction 11: H + O2 (+M) <=> HO2 (+M) - qf[0] = sc[2] * sc[9]; - qr[0] = sc[5]; - - // reaction 13: 2 OH (+M) <=> H2O2 (+M) - qf[1] = (sc[4] * sc[4]); - qr[1] = sc[8]; - - // reaction 41: CO + H2 (+M) <=> CH2O (+M) - qf[2] = sc[6] * sc[20]; - qr[2] = sc[17]; - - // reaction 50: CH + CO (+M) <=> HCCO (+M) - qf[3] = sc[11] * sc[20]; - qr[3] = sc[28]; - - // reaction 52: H + HCO (+M) <=> CH2O (+M) - qf[4] = sc[2] * sc[16]; - qr[4] = sc[17]; - - // reaction 53: CH2 + H (+M) <=> CH3 (+M) - qf[5] = sc[2] * sc[12]; - qr[5] = sc[14]; - - // reaction 61: CH2 + CO (+M) <=> CH2CO (+M) - qf[6] = sc[12] * sc[20]; - qr[6] = sc[29]; - - // reaction 73: CH2* + H2O (+M) <=> CH3OH (+M) - qf[7] = sc[7] * sc[13]; - qr[7] = sc[19]; - - // reaction 78: CH2O + H (+M) <=> CH3O (+M) - qf[8] = sc[2] * sc[17]; - qr[8] = sc[18]; - - // reaction 85: CH3 + H (+M) <=> CH4 (+M) - qf[9] = sc[2] * sc[14]; - qr[9] = sc[15]; - - // reaction 87: CH3 + OH (+M) <=> CH3OH (+M) - qf[10] = sc[4] * sc[14]; - qr[10] = sc[19]; - - // reaction 101: 2 CH3 (+M) <=> C2H6 (+M) - qf[11] = (sc[14] * sc[14]); - qr[11] = sc[27]; - - // reaction 104: CH3O + H (+M) <=> CH3OH (+M) - qf[12] = sc[2] * sc[18]; - qr[12] = sc[19]; - - // reaction 128: C2H3 (+M) <=> C2H2 + H (+M) - qf[13] = sc[24]; - qr[13] = sc[2] * sc[22]; - - // reaction 139: CH2CO + H (+M) <=> CH2CHO (+M) - qf[14] = sc[2] * sc[29]; - qr[14] = sc[30]; - - // reaction 145: C2H3 + H (+M) <=> C2H4 (+M) - qf[15] = sc[2] * sc[24]; - qr[15] = sc[25]; - - // reaction 158: C2H3 + CH3 (+M) <=> C3H6 (+M) - qf[16] = sc[14] * sc[24]; - qr[16] = sc[34]; - - // reaction 172: C2H4 (+M) <=> H2 + H2CC (+M) - qf[17] = sc[25]; - qr[17] = sc[6] * sc[23]; - - // reaction 173: C2H4 + H (+M) <=> C2H5 (+M) - qf[18] = sc[2] * sc[25]; - qr[18] = sc[26]; - - // reaction 188: C2H5 + H (+M) <=> C2H6 (+M) - qf[19] = sc[2] * sc[26]; - qr[19] = sc[27]; - - // reaction 196: C2H3 + C2H5 (+M) <=> C4H81 (+M) - qf[20] = sc[24] * sc[26]; - qr[20] = sc[36]; - - // reaction 203: CH3 + O2 (+M) <=> CH3O2 (+M) - qf[21] = sc[9] * sc[14]; - qr[21] = sc[43]; - - // reaction 213: H + aC3H5 (+M) <=> C3H6 (+M) - qf[22] = sc[2] * sc[33]; - qr[22] = sc[34]; - - // reaction 220: CH3 + aC3H5 (+M) <=> C4H81 (+M) - qf[23] = sc[14] * sc[33]; - qr[23] = sc[36]; - - // reaction 222: C3H6 + H (+M) <=> nC3H7 (+M) - qf[24] = sc[2] * sc[34]; - qr[24] = sc[35]; - - // reaction 29: CO + O (+M) <=> CO2 (+M) - qf[25] = sc[3] * sc[20]; - qr[25] = sc[21]; - - // reaction 127: C2H2 (+M) <=> H2CC (+M) - qf[26] = sc[22]; - qr[26] = sc[23]; - - // reaction 4: 2 H + M <=> H2 + M - qf[27] = (sc[2] * sc[2]); - qr[27] = sc[6]; - - // reaction 5: 2 H + H2 <=> H2 + H2 - qf[28] = (sc[2] * sc[2]) * sc[6]; - qr[28] = (sc[6] * sc[6]); - - // reaction 6: 2 H + H2O <=> H2 + H2O - qf[29] = (sc[2] * sc[2]) * sc[7]; - qr[29] = sc[6] * sc[7]; - - // reaction 7: 2 H + CO2 <=> H2 + CO2 - qf[30] = (sc[2] * sc[2]) * sc[21]; - qr[30] = sc[6] * sc[21]; - - // reaction 8: H + OH + M <=> H2O + M - qf[31] = sc[2] * sc[4]; - qr[31] = sc[7]; - - // reaction 9: H + O + M <=> OH + M - qf[32] = sc[2] * sc[3]; - qr[32] = sc[4]; - - // reaction 10: 2 O + M <=> O2 + M - qf[33] = (sc[3] * sc[3]); - qr[33] = sc[9]; - - // reaction 38: HCO + M <=> CO + H + M - qf[34] = sc[16]; - qr[34] = sc[2] * sc[20]; - - // reaction 39: HCO + H2O <=> CO + H + H2O - qf[35] = sc[7] * sc[16]; - qr[35] = sc[2] * sc[7] * sc[20]; - - // reaction 245: NO + O + M <=> NO2 + M - qf[36] = sc[3] * sc[38]; - qr[36] = sc[39]; - - // reaction 252: NCO + M <=> CO + N + M - qf[37] = sc[42]; - qr[37] = sc[20] * sc[37]; - - // reaction 0: H + O2 <=> O + OH - qf[38] = sc[2] * sc[9]; - qr[38] = sc[3] * sc[4]; - - // reaction 1: H2 + O <=> H + OH - qf[39] = sc[3] * sc[6]; - qr[39] = sc[2] * sc[4]; - - // reaction 2: H2 + OH <=> H + H2O - qf[40] = sc[4] * sc[6]; - qr[40] = sc[2] * sc[7]; - - // reaction 3: 2 OH <=> H2O + O - qf[41] = (sc[4] * sc[4]); - qr[41] = sc[3] * sc[7]; - - // reaction 12: H2 + O2 <=> H + HO2 - qf[42] = sc[6] * sc[9]; - qr[42] = sc[2] * sc[5]; - - // reaction 14: H + HO2 <=> H2O + O - qf[43] = sc[2] * sc[5]; - qr[43] = sc[3] * sc[7]; - - // reaction 15: H + HO2 <=> 2 OH - qf[44] = sc[2] * sc[5]; - qr[44] = (sc[4] * sc[4]); - - // reaction 16: HO2 + O <=> O2 + OH - qf[45] = sc[3] * sc[5]; - qr[45] = sc[4] * sc[9]; - - // reaction 17: 2 HO2 <=> H2O2 + O2 - qf[46] = (sc[5] * sc[5]); - qr[46] = sc[8] * sc[9]; - - // reaction 18: 2 HO2 <=> H2O2 + O2 - qf[47] = (sc[5] * sc[5]); - qr[47] = sc[8] * sc[9]; - - // reaction 19: HO2 + OH <=> H2O + O2 - qf[48] = sc[4] * sc[5]; - qr[48] = sc[7] * sc[9]; - - // reaction 20: HO2 + OH <=> H2O + O2 - qf[49] = sc[4] * sc[5]; - qr[49] = sc[7] * sc[9]; - - // reaction 21: HO2 + OH <=> H2O + O2 - qf[50] = sc[4] * sc[5]; - qr[50] = sc[7] * sc[9]; - - // reaction 22: HO2 + OH <=> H2O + O2 - qf[51] = sc[4] * sc[5]; - qr[51] = sc[7] * sc[9]; - - // reaction 23: HO2 + OH <=> H2O + O2 - qf[52] = sc[4] * sc[5]; - qr[52] = sc[7] * sc[9]; - - // reaction 24: H + H2O2 <=> H2 + HO2 - qf[53] = sc[2] * sc[8]; - qr[53] = sc[5] * sc[6]; - - // reaction 25: H + H2O2 <=> H2O + OH - qf[54] = sc[2] * sc[8]; - qr[54] = sc[4] * sc[7]; - - // reaction 26: H2O2 + O <=> HO2 + OH - qf[55] = sc[3] * sc[8]; - qr[55] = sc[4] * sc[5]; - - // reaction 27: H2O2 + OH <=> H2O + HO2 - qf[56] = sc[4] * sc[8]; - qr[56] = sc[5] * sc[7]; - - // reaction 28: H2O2 + OH <=> H2O + HO2 - qf[57] = sc[4] * sc[8]; - qr[57] = sc[5] * sc[7]; - - // reaction 30: CO + OH <=> CO2 + H - qf[58] = sc[4] * sc[20]; - qr[58] = sc[2] * sc[21]; - - // reaction 31: CO + OH <=> CO2 + H - qf[59] = sc[4] * sc[20]; - qr[59] = sc[2] * sc[21]; - - // reaction 32: CO + O2 <=> CO2 + O - qf[60] = sc[9] * sc[20]; - qr[60] = sc[3] * sc[21]; - - // reaction 33: CO + HO2 <=> CO2 + OH - qf[61] = sc[5] * sc[20]; - qr[61] = sc[4] * sc[21]; - - // reaction 34: H + HCO <=> CO + H2 - qf[62] = sc[2] * sc[16]; - qr[62] = sc[6] * sc[20]; - - // reaction 35: HCO + O <=> CO + OH - qf[63] = sc[3] * sc[16]; - qr[63] = sc[4] * sc[20]; - - // reaction 36: HCO + O <=> CO2 + H - qf[64] = sc[3] * sc[16]; - qr[64] = sc[2] * sc[21]; - - // reaction 37: HCO + OH <=> CO + H2O - qf[65] = sc[4] * sc[16]; - qr[65] = sc[7] * sc[20]; - - // reaction 40: HCO + O2 <=> CO + HO2 - qf[66] = sc[9] * sc[16]; - qr[66] = sc[5] * sc[20]; - - // reaction 42: C + OH <=> CO + H - qf[67] = sc[4] * sc[10]; - qr[67] = sc[2] * sc[20]; - - // reaction 43: C + O2 <=> CO + O - qf[68] = sc[9] * sc[10]; - qr[68] = sc[3] * sc[20]; - - // reaction 44: CH + H <=> C + H2 - qf[69] = sc[2] * sc[11]; - qr[69] = sc[6] * sc[10]; - - // reaction 45: CH + O <=> CO + H - qf[70] = sc[3] * sc[11]; - qr[70] = sc[2] * sc[20]; - - // reaction 46: CH + OH <=> H + HCO - qf[71] = sc[4] * sc[11]; - qr[71] = sc[2] * sc[16]; - - // reaction 47: CH + H2 <=> CH2 + H - qf[72] = sc[6] * sc[11]; - qr[72] = sc[2] * sc[12]; - - // reaction 48: CH + H2O <=> CH2O + H - qf[73] = sc[7] * sc[11]; - qr[73] = sc[2] * sc[17]; - - // reaction 49: CH + O2 <=> HCO + O - qf[74] = sc[9] * sc[11]; - qr[74] = sc[3] * sc[16]; - - // reaction 51: CH + CO2 <=> CO + HCO - qf[75] = sc[11] * sc[21]; - qr[75] = sc[16] * sc[20]; - - // reaction 54: CH2 + O <=> H + HCO - qf[76] = sc[3] * sc[12]; - qr[76] = sc[2] * sc[16]; - - // reaction 55: CH2 + OH <=> CH2O + H - qf[77] = sc[4] * sc[12]; - qr[77] = sc[2] * sc[17]; - - // reaction 56: CH2 + OH <=> CH + H2O - qf[78] = sc[4] * sc[12]; - qr[78] = sc[7] * sc[11]; - - // reaction 57: CH2 + H2 <=> CH3 + H - qf[79] = sc[6] * sc[12]; - qr[79] = sc[2] * sc[14]; - - // reaction 58: CH2 + O2 <=> HCO + OH - qf[80] = sc[9] * sc[12]; - qr[80] = sc[4] * sc[16]; - - // reaction 59: CH2 + O2 <=> CO2 + 2 H - qf[81] = sc[9] * sc[12]; - qr[81] = (sc[2] * sc[2]) * sc[21]; - - // reaction 60: CH2 + HO2 <=> CH2O + OH - qf[82] = sc[5] * sc[12]; - qr[82] = sc[4] * sc[17]; - - // reaction 62: CH + CH2 <=> C2H2 + H - qf[83] = sc[11] * sc[12]; - qr[83] = sc[2] * sc[22]; - - // reaction 63: 2 CH2 <=> C2H2 + H2 - qf[84] = (sc[12] * sc[12]); - qr[84] = sc[6] * sc[22]; - - // reaction 64: CH2* + N2 <=> CH2 + N2 - qf[85] = sc[1] * sc[13]; - qr[85] = sc[1] * sc[12]; - - // reaction 65: AR + CH2* <=> AR + CH2 - qf[86] = sc[0] * sc[13]; - qr[86] = sc[0] * sc[12]; - - // reaction 66: CH2* + H <=> CH + H2 - qf[87] = sc[2] * sc[13]; - qr[87] = sc[6] * sc[11]; - - // reaction 67: CH2* + O <=> CO + H2 - qf[88] = sc[3] * sc[13]; - qr[88] = sc[6] * sc[20]; - - // reaction 68: CH2* + O <=> H + HCO - qf[89] = sc[3] * sc[13]; - qr[89] = sc[2] * sc[16]; - - // reaction 69: CH2* + OH <=> CH2O + H - qf[90] = sc[4] * sc[13]; - qr[90] = sc[2] * sc[17]; - - // reaction 70: CH2* + H2 <=> CH3 + H - qf[91] = sc[6] * sc[13]; - qr[91] = sc[2] * sc[14]; - - // reaction 71: CH2* + O2 <=> CO + H + OH - qf[92] = sc[9] * sc[13]; - qr[92] = sc[2] * sc[4] * sc[20]; - - // reaction 72: CH2* + O2 <=> CO + H2O - qf[93] = sc[9] * sc[13]; - qr[93] = sc[7] * sc[20]; - - // reaction 74: CH2* + H2O <=> CH2 + H2O - qf[94] = sc[7] * sc[13]; - qr[94] = sc[7] * sc[12]; - - // reaction 75: CH2* + CO <=> CH2 + CO - qf[95] = sc[13] * sc[20]; - qr[95] = sc[12] * sc[20]; - - // reaction 76: CH2* + CO2 <=> CH2 + CO2 - qf[96] = sc[13] * sc[21]; - qr[96] = sc[12] * sc[21]; - - // reaction 77: CH2* + CO2 <=> CH2O + CO - qf[97] = sc[13] * sc[21]; - qr[97] = sc[17] * sc[20]; - - // reaction 79: CH2O + H <=> H2 + HCO - qf[98] = sc[2] * sc[17]; - qr[98] = sc[6] * sc[16]; - - // reaction 80: CH2O + O <=> HCO + OH - qf[99] = sc[3] * sc[17]; - qr[99] = sc[4] * sc[16]; - - // reaction 81: CH2O + OH <=> H2O + HCO - qf[100] = sc[4] * sc[17]; - qr[100] = sc[7] * sc[16]; - - // reaction 82: CH2O + O2 <=> HCO + HO2 - qf[101] = sc[9] * sc[17]; - qr[101] = sc[5] * sc[16]; - - // reaction 83: CH2O + HO2 <=> H2O2 + HCO - qf[102] = sc[5] * sc[17]; - qr[102] = sc[8] * sc[16]; - - // reaction 84: CH + CH2O <=> CH2CO + H - qf[103] = sc[11] * sc[17]; - qr[103] = sc[2] * sc[29]; - - // reaction 86: CH3 + O <=> CH2O + H - qf[104] = sc[3] * sc[14]; - qr[104] = sc[2] * sc[17]; - - // reaction 88: CH3 + OH <=> CH2 + H2O - qf[105] = sc[4] * sc[14]; - qr[105] = sc[7] * sc[12]; - - // reaction 89: CH3 + OH <=> CH2* + H2O - qf[106] = sc[4] * sc[14]; - qr[106] = sc[7] * sc[13]; - - // reaction 90: CH3 + O2 <=> CH3O + O - qf[107] = sc[9] * sc[14]; - qr[107] = sc[3] * sc[18]; - - // reaction 91: CH3 + O2 <=> CH2O + OH - qf[108] = sc[9] * sc[14]; - qr[108] = sc[4] * sc[17]; - - // reaction 92: CH3 + HO2 <=> CH4 + O2 - qf[109] = sc[5] * sc[14]; - qr[109] = sc[9] * sc[15]; - - // reaction 93: CH3 + HO2 <=> CH3O + OH - qf[110] = sc[5] * sc[14]; - qr[110] = sc[4] * sc[18]; - - // reaction 94: CH3 + H2O2 <=> CH4 + HO2 - qf[111] = sc[8] * sc[14]; - qr[111] = sc[5] * sc[15]; - - // reaction 95: C + CH3 <=> C2H2 + H - qf[112] = sc[10] * sc[14]; - qr[112] = sc[2] * sc[22]; - - // reaction 96: CH + CH3 <=> C2H3 + H - qf[113] = sc[11] * sc[14]; - qr[113] = sc[2] * sc[24]; - - // reaction 97: CH3 + HCO <=> CH4 + CO - qf[114] = sc[14] * sc[16]; - qr[114] = sc[15] * sc[20]; - - // reaction 98: CH2O + CH3 <=> CH4 + HCO - qf[115] = sc[14] * sc[17]; - qr[115] = sc[15] * sc[16]; - - // reaction 99: CH2 + CH3 <=> C2H4 + H - qf[116] = sc[12] * sc[14]; - qr[116] = sc[2] * sc[25]; - - // reaction 100: CH2* + CH3 <=> C2H4 + H - qf[117] = sc[13] * sc[14]; - qr[117] = sc[2] * sc[25]; - - // reaction 102: 2 CH3 <=> C2H5 + H - qf[118] = (sc[14] * sc[14]); - qr[118] = sc[2] * sc[26]; - - // reaction 103: CH3 + HCCO <=> C2H4 + CO - qf[119] = sc[14] * sc[28]; - qr[119] = sc[20] * sc[25]; - - // reaction 105: CH3O + H <=> CH2O + H2 - qf[120] = sc[2] * sc[18]; - qr[120] = sc[6] * sc[17]; - - // reaction 106: CH3O + H <=> CH3 + OH - qf[121] = sc[2] * sc[18]; - qr[121] = sc[4] * sc[14]; - - // reaction 107: CH3O + H <=> CH2* + H2O - qf[122] = sc[2] * sc[18]; - qr[122] = sc[7] * sc[13]; - - // reaction 108: CH3O + O <=> CH2O + OH - qf[123] = sc[3] * sc[18]; - qr[123] = sc[4] * sc[17]; - - // reaction 109: CH3O + OH <=> CH2O + H2O - qf[124] = sc[4] * sc[18]; - qr[124] = sc[7] * sc[17]; - - // reaction 110: CH3O + O2 <=> CH2O + HO2 - qf[125] = sc[9] * sc[18]; - qr[125] = sc[5] * sc[17]; - - // reaction 111: CH4 + H <=> CH3 + H2 - qf[126] = sc[2] * sc[15]; - qr[126] = sc[6] * sc[14]; - - // reaction 112: CH4 + O <=> CH3 + OH - qf[127] = sc[3] * sc[15]; - qr[127] = sc[4] * sc[14]; - - // reaction 113: CH4 + OH <=> CH3 + H2O - qf[128] = sc[4] * sc[15]; - qr[128] = sc[7] * sc[14]; - - // reaction 114: CH + CH4 <=> C2H4 + H - qf[129] = sc[11] * sc[15]; - qr[129] = sc[2] * sc[25]; - - // reaction 115: CH2 + CH4 <=> 2 CH3 - qf[130] = sc[12] * sc[15]; - qr[130] = (sc[14] * sc[14]); - - // reaction 116: CH2* + CH4 <=> 2 CH3 - qf[131] = sc[13] * sc[15]; - qr[131] = (sc[14] * sc[14]); - - // reaction 117: CH3OH + H <=> CH3O + H2 - qf[132] = sc[2] * sc[19]; - qr[132] = sc[6] * sc[18]; - - // reaction 118: CH3OH + O <=> CH3O + OH - qf[133] = sc[3] * sc[19]; - qr[133] = sc[4] * sc[18]; - - // reaction 119: CH3OH + OH <=> CH3O + H2O - qf[134] = sc[4] * sc[19]; - qr[134] = sc[7] * sc[18]; - - // reaction 120: CH3 + CH3OH <=> CH3O + CH4 - qf[135] = sc[14] * sc[19]; - qr[135] = sc[15] * sc[18]; - - // reaction 121: H + HCCO <=> CH2* + CO - qf[136] = sc[2] * sc[28]; - qr[136] = sc[13] * sc[20]; - - // reaction 122: HCCO + O <=> 2 CO + H - qf[137] = sc[3] * sc[28]; - qr[137] = sc[2] * (sc[20] * sc[20]); - - // reaction 123: HCCO + O2 <=> 2 CO + OH - qf[138] = sc[9] * sc[28]; - qr[138] = sc[4] * (sc[20] * sc[20]); - - // reaction 124: CH + HCCO <=> C2H2 + CO - qf[139] = sc[11] * sc[28]; - qr[139] = sc[20] * sc[22]; - - // reaction 125: CH2 + HCCO <=> C2H3 + CO - qf[140] = sc[12] * sc[28]; - qr[140] = sc[20] * sc[24]; - - // reaction 126: 2 HCCO <=> C2H2 + 2 CO - qf[141] = (sc[28] * sc[28]); - qr[141] = (sc[20] * sc[20]) * sc[22]; - - // reaction 129: C2H2 + O <=> CH2 + CO - qf[142] = sc[3] * sc[22]; - qr[142] = sc[12] * sc[20]; - - // reaction 130: C2H2 + O <=> H + HCCO - qf[143] = sc[3] * sc[22]; - qr[143] = sc[2] * sc[28]; - - // reaction 131: C2H2 + OH <=> CH2CO + H - qf[144] = sc[4] * sc[22]; - qr[144] = sc[2] * sc[29]; - - // reaction 132: C2H2 + OH <=> CH3 + CO - qf[145] = sc[4] * sc[22]; - qr[145] = sc[14] * sc[20]; - - // reaction 133: C2H2 + HCO <=> C2H3 + CO - qf[146] = sc[16] * sc[22]; - qr[146] = sc[20] * sc[24]; - - // reaction 134: C2H2 + CH3 <=> H + aC3H4 - qf[147] = sc[14] * sc[22]; - qr[147] = sc[2] * sc[32]; - - // reaction 135: C2H2 + CH3 <=> aC3H5 - qf[148] = sc[14] * sc[22]; - qr[148] = sc[33]; - - // reaction 136: H + H2CC <=> C2H2 + H - qf[149] = sc[2] * sc[23]; - qr[149] = sc[2] * sc[22]; - - // reaction 137: H2CC + OH <=> CH2CO + H - qf[150] = sc[4] * sc[23]; - qr[150] = sc[2] * sc[29]; - - // reaction 138: H2CC + O2 <=> 2 HCO - qf[151] = sc[9] * sc[23]; - qr[151] = (sc[16] * sc[16]); - - // reaction 140: CH2CO + H <=> H2 + HCCO - qf[152] = sc[2] * sc[29]; - qr[152] = sc[6] * sc[28]; - - // reaction 141: CH2CO + H <=> CH3 + CO - qf[153] = sc[2] * sc[29]; - qr[153] = sc[14] * sc[20]; - - // reaction 142: CH2CO + O <=> HCCO + OH - qf[154] = sc[3] * sc[29]; - qr[154] = sc[4] * sc[28]; - - // reaction 143: CH2CO + O <=> CH2 + CO2 - qf[155] = sc[3] * sc[29]; - qr[155] = sc[12] * sc[21]; - - // reaction 144: CH2CO + OH <=> H2O + HCCO - qf[156] = sc[4] * sc[29]; - qr[156] = sc[7] * sc[28]; - - // reaction 146: C2H3 + H <=> C2H2 + H2 - qf[157] = sc[2] * sc[24]; - qr[157] = sc[6] * sc[22]; - - // reaction 147: C2H3 + H <=> H2 + H2CC - qf[158] = sc[2] * sc[24]; - qr[158] = sc[6] * sc[23]; - - // reaction 148: C2H3 + O <=> CH2CO + H - qf[159] = sc[3] * sc[24]; - qr[159] = sc[2] * sc[29]; - - // reaction 149: C2H3 + O <=> CH3 + CO - qf[160] = sc[3] * sc[24]; - qr[160] = sc[14] * sc[20]; - - // reaction 150: C2H3 + OH <=> C2H2 + H2O - qf[161] = sc[4] * sc[24]; - qr[161] = sc[7] * sc[22]; - - // reaction 151: C2H3 + O2 <=> C2H2 + HO2 - qf[162] = sc[9] * sc[24]; - qr[162] = sc[5] * sc[22]; - - // reaction 152: C2H3 + O2 <=> CH2CHO + O - qf[163] = sc[9] * sc[24]; - qr[163] = sc[3] * sc[30]; - - // reaction 153: C2H3 + O2 <=> CH2O + HCO - qf[164] = sc[9] * sc[24]; - qr[164] = sc[16] * sc[17]; - - // reaction 154: C2H3 + HO2 <=> CH2CHO + OH - qf[165] = sc[5] * sc[24]; - qr[165] = sc[4] * sc[30]; - - // reaction 155: C2H3 + H2O2 <=> C2H4 + HO2 - qf[166] = sc[8] * sc[24]; - qr[166] = sc[5] * sc[25]; - - // reaction 156: C2H3 + HCO <=> C2H4 + CO - qf[167] = sc[16] * sc[24]; - qr[167] = sc[20] * sc[25]; - - // reaction 157: C2H3 + CH3 <=> C2H2 + CH4 - qf[168] = sc[14] * sc[24]; - qr[168] = sc[15] * sc[22]; - - // reaction 159: C2H3 + CH3 <=> H + aC3H5 - qf[169] = sc[14] * sc[24]; - qr[169] = sc[2] * sc[33]; - - // reaction 160: 2 C2H3 <=> C2H2 + C2H4 - qf[170] = (sc[24] * sc[24]); - qr[170] = sc[22] * sc[25]; - - // reaction 161: CH2CHO <=> CH3 + CO - qf[171] = sc[30]; - qr[171] = sc[14] * sc[20]; - - // reaction 162: CH2CHO + H <=> CH3 + HCO - qf[172] = sc[2] * sc[30]; - qr[172] = sc[14] * sc[16]; - - // reaction 163: CH2CHO + H <=> CH2CO + H2 - qf[173] = sc[2] * sc[30]; - qr[173] = sc[6] * sc[29]; - - // reaction 164: CH2CHO + O <=> CH2CO + OH - qf[174] = sc[3] * sc[30]; - qr[174] = sc[4] * sc[29]; - - // reaction 165: CH2CHO + OH <=> CH2CO + H2O - qf[175] = sc[4] * sc[30]; - qr[175] = sc[7] * sc[29]; - - // reaction 166: CH2CHO + O2 <=> CH2CO + HO2 - qf[176] = sc[9] * sc[30]; - qr[176] = sc[5] * sc[29]; - - // reaction 167: CH2CHO + O2 <=> CH2O + CO + OH - qf[177] = sc[9] * sc[30]; - qr[177] = sc[4] * sc[17] * sc[20]; - - // reaction 168: CH2OCH2 <=> CH3 + HCO - qf[178] = sc[31]; - qr[178] = sc[14] * sc[16]; - - // reaction 169: CH2OCH2 <=> CH4 + CO - qf[179] = sc[31]; - qr[179] = sc[15] * sc[20]; - - // reaction 170: CH2OCH2 + H <=> C2H3 + H2O - qf[180] = sc[2] * sc[31]; - qr[180] = sc[7] * sc[24]; - - // reaction 171: CH2OCH2 + H <=> C2H4 + OH - qf[181] = sc[2] * sc[31]; - qr[181] = sc[4] * sc[25]; - - // reaction 174: C2H4 + H <=> C2H3 + H2 - qf[182] = sc[2] * sc[25]; - qr[182] = sc[6] * sc[24]; - - // reaction 175: C2H4 + O <=> C2H3 + OH - qf[183] = sc[3] * sc[25]; - qr[183] = sc[4] * sc[24]; - - // reaction 176: C2H4 + O <=> CH3 + HCO - qf[184] = sc[3] * sc[25]; - qr[184] = sc[14] * sc[16]; - - // reaction 177: C2H4 + O <=> CH2 + CH2O - qf[185] = sc[3] * sc[25]; - qr[185] = sc[12] * sc[17]; - - // reaction 178: C2H4 + OH <=> C2H3 + H2O - qf[186] = sc[4] * sc[25]; - qr[186] = sc[7] * sc[24]; - - // reaction 179: C2H4 + HCO <=> C2H5 + CO - qf[187] = sc[16] * sc[25]; - qr[187] = sc[20] * sc[26]; - - // reaction 180: C2H4 + CH <=> H + aC3H4 - qf[188] = sc[11] * sc[25]; - qr[188] = sc[2] * sc[32]; - - // reaction 181: C2H4 + CH2 <=> H + aC3H5 - qf[189] = sc[12] * sc[25]; - qr[189] = sc[2] * sc[33]; - - // reaction 182: C2H4 + CH2* <=> CH4 + H2CC - qf[190] = sc[13] * sc[25]; - qr[190] = sc[15] * sc[23]; - - // reaction 183: C2H4 + CH2* <=> H + aC3H5 - qf[191] = sc[13] * sc[25]; - qr[191] = sc[2] * sc[33]; - - // reaction 184: C2H4 + CH3 <=> C2H3 + CH4 - qf[192] = sc[14] * sc[25]; - qr[192] = sc[15] * sc[24]; - - // reaction 185: C2H4 + CH3 <=> nC3H7 - qf[193] = sc[14] * sc[25]; - qr[193] = sc[35]; - - // reaction 186: C2H4 + O2 <=> C2H3 + HO2 - qf[194] = sc[9] * sc[25]; - qr[194] = sc[5] * sc[24]; - - // reaction 187: C2H4 + HO2 <=> CH2OCH2 + OH - qf[195] = sc[5] * sc[25]; - qr[195] = sc[4] * sc[31]; - - // reaction 189: C2H5 + H <=> C2H4 + H2 - qf[196] = sc[2] * sc[26]; - qr[196] = sc[6] * sc[25]; - - // reaction 190: C2H5 + O <=> CH2O + CH3 - qf[197] = sc[3] * sc[26]; - qr[197] = sc[14] * sc[17]; - - // reaction 191: C2H5 + O2 <=> C2H4 + HO2 - qf[198] = sc[9] * sc[26]; - qr[198] = sc[5] * sc[25]; - - // reaction 192: C2H5 + HO2 <=> C2H6 + O2 - qf[199] = sc[5] * sc[26]; - qr[199] = sc[9] * sc[27]; - - // reaction 193: C2H5 + HO2 <=> C2H4 + H2O2 - qf[200] = sc[5] * sc[26]; - qr[200] = sc[8] * sc[25]; - - // reaction 194: C2H5 + HO2 <=> CH2O + CH3 + OH - qf[201] = sc[5] * sc[26]; - qr[201] = sc[4] * sc[14] * sc[17]; - - // reaction 195: C2H5 + H2O2 <=> C2H6 + HO2 - qf[202] = sc[8] * sc[26]; - qr[202] = sc[5] * sc[27]; - - // reaction 197: C2H3 + C2H5 <=> CH3 + aC3H5 - qf[203] = sc[24] * sc[26]; - qr[203] = sc[14] * sc[33]; - - // reaction 198: C2H6 + H <=> C2H5 + H2 - qf[204] = sc[2] * sc[27]; - qr[204] = sc[6] * sc[26]; - - // reaction 199: C2H6 + O <=> C2H5 + OH - qf[205] = sc[3] * sc[27]; - qr[205] = sc[4] * sc[26]; - - // reaction 200: C2H6 + OH <=> C2H5 + H2O - qf[206] = sc[4] * sc[27]; - qr[206] = sc[7] * sc[26]; - - // reaction 201: C2H6 + CH2* <=> C2H5 + CH3 - qf[207] = sc[13] * sc[27]; - qr[207] = sc[14] * sc[26]; - - // reaction 202: C2H6 + CH3 <=> C2H5 + CH4 - qf[208] = sc[14] * sc[27]; - qr[208] = sc[15] * sc[26]; - - // reaction 204: CH3O2 + HO2 <=> CH2O + H2O + O2 - qf[209] = sc[5] * sc[43]; - qr[209] = sc[7] * sc[9] * sc[17]; - - // reaction 205: 2 CH3O2 <=> CH2O + CH3OH + O2 - qf[210] = (sc[43] * sc[43]); - qr[210] = sc[9] * sc[17] * sc[19]; - - // reaction 206: 2 CH3O2 <=> 2 CH3O + O2 - qf[211] = (sc[43] * sc[43]); - qr[211] = sc[9] * (sc[18] * sc[18]); - - // reaction 207: CH3 + CH3O2 <=> 2 CH3O - qf[212] = sc[14] * sc[43]; - qr[212] = (sc[18] * sc[18]); - - // reaction 208: CH3O2 + OH <=> CH3OH + O2 - qf[213] = sc[4] * sc[43]; - qr[213] = sc[9] * sc[19]; - - // reaction 209: CH3O2 + H <=> CH3O + OH - qf[214] = sc[2] * sc[43]; - qr[214] = sc[4] * sc[18]; - - // reaction 210: CH3O2 + O <=> CH3O + O2 - qf[215] = sc[3] * sc[43]; - qr[215] = sc[9] * sc[18]; - - // reaction 211: H + aC3H4 <=> aC3H5 - qf[216] = sc[2] * sc[32]; - qr[216] = sc[33]; - - // reaction 212: O + aC3H4 <=> C2H4 + CO - qf[217] = sc[3] * sc[32]; - qr[217] = sc[20] * sc[25]; - - // reaction 214: H + aC3H5 <=> H2 + aC3H4 - qf[218] = sc[2] * sc[33]; - qr[218] = sc[6] * sc[32]; - - // reaction 215: OH + aC3H5 <=> H2O + aC3H4 - qf[219] = sc[4] * sc[33]; - qr[219] = sc[7] * sc[32]; - - // reaction 216: O2 + aC3H5 <=> HO2 + aC3H4 - qf[220] = sc[9] * sc[33]; - qr[220] = sc[5] * sc[32]; - - // reaction 217: HO2 + aC3H5 <=> C3H6 + O2 - qf[221] = sc[5] * sc[33]; - qr[221] = sc[9] * sc[34]; - - // reaction 218: HO2 + aC3H5 <=> C2H3 + CH2O + OH - qf[222] = sc[5] * sc[33]; - qr[222] = sc[4] * sc[17] * sc[24]; - - // reaction 219: HCO + aC3H5 <=> C3H6 + CO - qf[223] = sc[16] * sc[33]; - qr[223] = sc[20] * sc[34]; - - // reaction 221: CH3 + aC3H5 <=> CH4 + aC3H4 - qf[224] = sc[14] * sc[33]; - qr[224] = sc[15] * sc[32]; - - // reaction 223: C3H6 + H <=> C2H4 + CH3 - qf[225] = sc[2] * sc[34]; - qr[225] = sc[14] * sc[25]; - - // reaction 224: C3H6 + H <=> H2 + aC3H5 - qf[226] = sc[2] * sc[34]; - qr[226] = sc[6] * sc[33]; - - // reaction 225: C3H6 + O <=> CH2CO + CH3 + H - qf[227] = sc[3] * sc[34]; - qr[227] = sc[2] * sc[14] * sc[29]; - - // reaction 226: C3H6 + O <=> C2H5 + HCO - qf[228] = sc[3] * sc[34]; - qr[228] = sc[16] * sc[26]; - - // reaction 227: C3H6 + O <=> OH + aC3H5 - qf[229] = sc[3] * sc[34]; - qr[229] = sc[4] * sc[33]; - - // reaction 228: C3H6 + OH <=> H2O + aC3H5 - qf[230] = sc[4] * sc[34]; - qr[230] = sc[7] * sc[33]; - - // reaction 229: C3H6 + HO2 <=> H2O2 + aC3H5 - qf[231] = sc[5] * sc[34]; - qr[231] = sc[8] * sc[33]; - - // reaction 230: C3H6 + CH3 <=> CH4 + aC3H5 - qf[232] = sc[14] * sc[34]; - qr[232] = sc[15] * sc[33]; - - // reaction 231: H + nC3H7 <=> C2H5 + CH3 - qf[233] = sc[2] * sc[35]; - qr[233] = sc[14] * sc[26]; - - // reaction 232: H + nC3H7 <=> C3H6 + H2 - qf[234] = sc[2] * sc[35]; - qr[234] = sc[6] * sc[34]; - - // reaction 233: O + nC3H7 <=> C2H5 + CH2O - qf[235] = sc[3] * sc[35]; - qr[235] = sc[17] * sc[26]; - - // reaction 234: OH + nC3H7 <=> C3H6 + H2O - qf[236] = sc[4] * sc[35]; - qr[236] = sc[7] * sc[34]; - - // reaction 235: O2 + nC3H7 <=> C3H6 + HO2 - qf[237] = sc[9] * sc[35]; - qr[237] = sc[5] * sc[34]; - - // reaction 236: HO2 + nC3H7 <=> C2H5 + CH2O + OH - qf[238] = sc[5] * sc[35]; - qr[238] = sc[4] * sc[17] * sc[26]; - - // reaction 237: CH3 + nC3H7 <=> C3H6 + CH4 - qf[239] = sc[14] * sc[35]; - qr[239] = sc[15] * sc[34]; - - // reaction 238: C4H81 + H <=> C2H4 + C2H5 - qf[240] = sc[2] * sc[36]; - qr[240] = sc[25] * sc[26]; - - // reaction 239: C4H81 + H <=> C3H6 + CH3 - qf[241] = sc[2] * sc[36]; - qr[241] = sc[14] * sc[34]; - - // reaction 240: C4H81 + O <=> HCO + nC3H7 - qf[242] = sc[3] * sc[36]; - qr[242] = sc[16] * sc[35]; - - // reaction 241: N + NO <=> N2 + O - qf[243] = sc[37] * sc[38]; - qr[243] = sc[1] * sc[3]; - - // reaction 242: N + O2 <=> NO + O - qf[244] = sc[9] * sc[37]; - qr[244] = sc[3] * sc[38]; - - // reaction 243: N + OH <=> H + NO - qf[245] = sc[4] * sc[37]; - qr[245] = sc[2] * sc[38]; - - // reaction 244: HO2 + NO <=> NO2 + OH - qf[246] = sc[5] * sc[38]; - qr[246] = sc[4] * sc[39]; - - // reaction 246: NO2 + O <=> NO + O2 - qf[247] = sc[3] * sc[39]; - qr[247] = sc[9] * sc[38]; - - // reaction 247: H + NO2 <=> NO + OH - qf[248] = sc[2] * sc[39]; - qr[248] = sc[4] * sc[38]; - - // reaction 248: NCO + O <=> CO + NO - qf[249] = sc[3] * sc[42]; - qr[249] = sc[20] * sc[38]; - - // reaction 249: NCO + OH <=> CO + H + NO - qf[250] = sc[4] * sc[42]; - qr[250] = sc[2] * sc[20] * sc[38]; - - // reaction 250: N + NCO <=> CO + N2 - qf[251] = sc[37] * sc[42]; - qr[251] = sc[1] * sc[20]; - - // reaction 251: NCO + O2 <=> CO2 + NO - qf[252] = sc[9] * sc[42]; - qr[252] = sc[21] * sc[38]; - - // reaction 253: NCO + NO <=> CO2 + N2 - qf[253] = sc[38] * sc[42]; - qr[253] = sc[1] * sc[21]; - - // reaction 254: C + NO <=> CO + N - qf[254] = sc[10] * sc[38]; - qr[254] = sc[20] * sc[37]; - - // reaction 255: CH + NO <=> H + NCO - qf[255] = sc[11] * sc[38]; - qr[255] = sc[2] * sc[42]; - - // reaction 256: CH + NO <=> HCO + N - qf[256] = sc[11] * sc[38]; - qr[256] = sc[16] * sc[37]; - - // reaction 257: CH2 + NO <=> H + HNCO - qf[257] = sc[12] * sc[38]; - qr[257] = sc[2] * sc[41]; - - // reaction 258: CH2 + NO <=> H + HCNO - qf[258] = sc[12] * sc[38]; - qr[258] = sc[2] * sc[40]; - - // reaction 259: CH2* + NO <=> H + HNCO - qf[259] = sc[13] * sc[38]; - qr[259] = sc[2] * sc[41]; - - // reaction 260: CH2* + NO <=> H + HCNO - qf[260] = sc[13] * sc[38]; - qr[260] = sc[2] * sc[40]; - - // reaction 261: HNCO + O <=> NCO + OH - qf[261] = sc[3] * sc[41]; - qr[261] = sc[4] * sc[42]; - - // reaction 262: H + HNCO <=> H2 + NCO - qf[262] = sc[2] * sc[41]; - qr[262] = sc[6] * sc[42]; - - // reaction 263: HNCO + OH <=> H2O + NCO - qf[263] = sc[4] * sc[41]; - qr[263] = sc[7] * sc[42]; - - // reaction 264: H + HCNO <=> H + HNCO - qf[264] = sc[2] * sc[40]; - qr[264] = sc[2] * sc[41]; - - // reaction 265: HCCO + NO <=> CO + HCNO - qf[265] = sc[28] * sc[38]; - qr[265] = sc[20] * sc[40]; - - // reaction 266: CO2 + N <=> CO + NO - qf[266] = sc[21] * sc[37]; - qr[266] = sc[20] * sc[38]; - - // reaction 267: CH3 + NO2 <=> CH3O + NO - qf[267] = sc[14] * sc[39]; - qr[267] = sc[18] * sc[38]; - - // reaction 268: CH3O2 + NO <=> CH3O + NO2 - qf[268] = sc[38] * sc[43]; - qr[268] = sc[18] * sc[39]; - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 44; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[44]; - gibbs(g_RT, T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - amrex::Real refC = 101325 / 8.31446 * invT; - amrex::Real refCinv = 1 / refC; - - // Evaluate the kfs - amrex::Real k_f, Corr; - amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; - - // reaction 0: H + O2 <=> O + OH - k_f = 26440000000 * exp((-0.6707) * logT - (8575.31520197823) * invT); - qf[38] *= k_f; - qr[38] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[9])); - // reaction 1: H2 + O <=> H + OH - k_f = 0.04589 * exp((2.7) * logT - (3150.13632793755) * invT); - qf[39] *= k_f; - qr[39] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[4] + g_RT[6])); - // reaction 2: H2 + OH <=> H + H2O - k_f = 173.4 * exp((1.51) * logT - (1726.03316371019) * invT); - qf[40] *= k_f; - qr[40] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[6] - g_RT[7])); - // reaction 3: 2 OH <=> H2O + O - k_f = 0.03973 * exp((2.4) * logT - (-1061.78716484796) * invT); - qf[41] *= k_f; - qr[41] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[4] - g_RT[7])); - // reaction 4: 2 H + M <=> H2 + M - k_f = 1780000 * exp((-1) * logT); - Corr = - mixture + (-0.37) * sc[0] + (-1) * sc[6] + (-1) * sc[7] + (-1) * sc[21]; - qf[27] *= Corr * k_f; - qr[27] *= Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC); - // reaction 5: 2 H + H2 <=> H2 + H2 - k_f = 90000 * exp((-0.6) * logT); - qf[28] *= k_f; - qr[28] *= k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC); - // reaction 6: 2 H + H2O <=> H2 + H2O - k_f = 56240000 * exp((-1.25) * logT); - qf[29] *= k_f; - qr[29] *= k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC); - // reaction 7: 2 H + CO2 <=> H2 + CO2 - k_f = 550000000 * exp((-2) * logT); - qf[30] *= k_f; - qr[30] *= k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC); - // reaction 8: H + OH + M <=> H2O + M - k_f = 44000000000 * exp((-2) * logT); - Corr = mixture + (-0.62) * sc[0] + sc[6] + (5.3) * sc[7] + (0.75) * sc[20] + - (2.6) * sc[21]; - qf[31] *= Corr * k_f; - qr[31] *= Corr * k_f * exp(-(g_RT[2] + g_RT[4] - g_RT[7])) * (refC); - // reaction 9: H + O + M <=> OH + M - k_f = 9428000 * exp((-1) * logT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (11) * sc[7] + (0.75) * sc[20] + - (2.6) * sc[21]; - qf[32] *= Corr * k_f; - qr[32] *= Corr * k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[4])) * (refC); - // reaction 10: 2 O + M <=> O2 + M - k_f = 120000 * exp((-1) * logT); - Corr = mixture + (-0.17) * sc[0] + (1.4) * sc[6] + (14.4) * sc[7] + - (0.75) * sc[20] + (2.6) * sc[21]; - qf[33] *= Corr * k_f; - qr[33] *= Corr * k_f * exp(-(2.000000 * g_RT[3] - g_RT[9])) * (refC); - // reaction 11: H + O2 (+M) <=> HO2 (+M) - k_f = 5116000 * exp((0.44) * logT); - Corr = mixture + (-0.6) * sc[0] + (10.89) * sc[7] + (-0.15) * sc[9] + - (0.0900000000000001) * sc[20] + (1.18) * sc[21]; - redP = Corr / k_f * 63280000 * exp(-1.4 * logT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10((0.5) * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + 0.0); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[0] *= Corr * k_f; - qr[0] *= Corr * k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[9])) * (refC); - // reaction 12: H2 + O2 <=> H + HO2 - k_f = 0.5916 * exp((2.433) * logT - (26923.0980538841) * invT); - qf[42] *= k_f; - qr[42] *= k_f * exp(-(-g_RT[2] - g_RT[5] + g_RT[6] + g_RT[9])); - // reaction 13: 2 OH (+M) <=> H2O2 (+M) - k_f = 111000000 * exp((-0.37) * logT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + (0.75) * sc[20] + - (2.6) * sc[21]; - redP = Corr / k_f * 201000 * exp(-0.584 * logT - (-1153.87581469022) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2654) * exp(-T * 0.0106382978723404) + - 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[1] *= Corr * k_f; - qr[1] *= Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[8])) * (refC); - // reaction 14: H + HO2 <=> H2O + O - k_f = 3970000 * exp(-(337.658382754967) * invT); - qf[43] *= k_f; - qr[43] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[5] - g_RT[7])); - // reaction 15: H + HO2 <=> 2 OH - k_f = 74850000 * exp(-(148.448916412392) * invT); - qf[44] *= k_f; - qr[44] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[4] + g_RT[5])); - // reaction 16: HO2 + O <=> O2 + OH - k_f = 40000000; - qf[45] *= k_f; - qr[45] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[5] - g_RT[9])); - // reaction 17: 2 HO2 <=> H2O2 + O2 - k_f = 130000 * exp(-(-820.243165261693) * invT); - qf[46] *= k_f; - qr[46] *= k_f * exp(-(2.000000 * g_RT[5] - g_RT[8] - g_RT[9])); - // reaction 18: 2 HO2 <=> H2O2 + O2 - k_f = 365800000 * exp(-(6038.59998965664) * invT); - qf[47] *= k_f; - qr[47] *= k_f * exp(-(2.000000 * g_RT[5] - g_RT[8] - g_RT[9])); - // reaction 19: HO2 + OH <=> H2O + O2 - k_f = 1410000000000 * exp((-1.76) * logT - (30.1929999482832) * invT); - qf[48] *= k_f; - qr[48] *= k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])); - // reaction 20: HO2 + OH <=> H2O + O2 - k_f = 1.12e+79 * exp((-22.3) * logT - (13536.528310147) * invT); - qf[49] *= k_f; - qr[49] *= k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])); - // reaction 21: HO2 + OH <=> H2O + O2 - k_f = 5.37e+64 * exp((-16.72) * logT - (16555.8283049753) * invT); - qf[50] *= k_f; - qr[50] *= k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])); - // reaction 22: HO2 + OH <=> H2O + O2 - k_f = 2510000 * exp((2) * logT - (20128.6666321888) * invT); - qf[51] *= k_f; - qr[51] *= k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])); - // reaction 23: HO2 + OH <=> H2O + O2 - k_f = 1e+130 * exp((-40) * logT - (17511.9399700042) * invT); - qf[52] *= k_f; - qr[52] *= k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])); - // reaction 24: H + H2O2 <=> H2 + HO2 - k_f = 6.05 * exp((2) * logT - (2616.72666218454) * invT); - qf[53] *= k_f; - qr[53] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[6] + g_RT[8])); - // reaction 25: H + H2O2 <=> H2O + OH - k_f = 24100000 * exp(-(1997.77016324474) * invT); - qf[54] *= k_f; - qr[54] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[8])); - // reaction 26: H2O2 + O <=> HO2 + OH - k_f = 9.63 * exp((2) * logT - (1997.77016324474) * invT); - qf[55] *= k_f; - qr[55] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[5] + g_RT[8])); - // reaction 27: H2O2 + OH <=> H2O + HO2 - k_f = 2000000 * exp(-(214.873516298615) * invT); - qf[56] *= k_f; - qr[56] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[8])); - // reaction 28: H2O2 + OH <=> H2O + HO2 - k_f = 2.67e+35 * exp((-7) * logT - (18920.9466342575) * invT); - qf[57] *= k_f; - qr[57] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[8])); - // reaction 29: CO + O (+M) <=> CO2 (+M) - k_f = 13620 * exp(-(1199.66853127845) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (11) * sc[7] + (0.75) * sc[20] + - (2.6) * sc[21]; - redP = - Corr / k_f * 1173000000000 * exp(-2.79 * logT - (2108.98104638758) * invT); - Corr = redP / (1. + redP); - qf[25] *= Corr * k_f; - qr[25] *= Corr * k_f * exp(-(g_RT[3] + g_RT[20] - g_RT[21])) * (refC); - // reaction 30: CO + OH <=> CO2 + H - k_f = 0.07046 * exp((2.053) * logT - (-178.979071526765) * invT); - qf[58] *= k_f; - qr[58] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[20] - g_RT[21])); - // reaction 31: CO + OH <=> CO2 + H - k_f = 5757000 * exp((-0.664) * logT - (166.98238621398) * invT); - qf[59] *= k_f; - qr[59] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[20] - g_RT[21])); - // reaction 32: CO + O2 <=> CO2 + O - k_f = 1119000 * exp(-(24003.4349588851) * invT); - qf[60] *= k_f; - qr[60] *= k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[20] - g_RT[21])); - // reaction 33: CO + HO2 <=> CO2 + OH - k_f = 0.157 * exp((2.18) * logT - (9029.02038003442) * invT); - qf[61] *= k_f; - qr[61] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[20] - g_RT[21])); - // reaction 34: H + HCO <=> CO + H2 - k_f = 120000000; - qf[62] *= k_f; - qr[62] *= k_f * exp(-(g_RT[2] - g_RT[6] + g_RT[16] - g_RT[20])); - // reaction 35: HCO + O <=> CO + OH - k_f = 30000000; - qf[63] *= k_f; - qr[63] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[16] - g_RT[20])); - // reaction 36: HCO + O <=> CO2 + H - k_f = 30000000; - qf[64] *= k_f; - qr[64] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[16] - g_RT[21])); - // reaction 37: HCO + OH <=> CO + H2O - k_f = 30200000; - qf[65] *= k_f; - qr[65] *= k_f * exp(-(g_RT[4] - g_RT[7] + g_RT[16] - g_RT[20])); - // reaction 38: HCO + M <=> CO + H + M - k_f = 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); - Corr = mixture + sc[6] + (-1) * sc[7] + (0.75) * sc[20] + (2.6) * sc[21]; - qf[34] *= Corr * k_f; - qr[34] *= Corr * k_f * exp(-(-g_RT[2] + g_RT[16] - g_RT[20])) * (refCinv); - // reaction 39: HCO + H2O <=> CO + H + H2O - k_f = 2244000000000 * exp((-1) * logT - (8554.68331868023) * invT); - qf[35] *= k_f; - qr[35] *= k_f * exp(-(-g_RT[2] + g_RT[16] - g_RT[20])) * (refCinv); - // reaction 40: HCO + O2 <=> CO + HO2 - k_f = 12040 * exp((0.807) * logT - (-365.838516040031) * invT); - qf[66] *= k_f; - qr[66] *= k_f * exp(-(-g_RT[5] + g_RT[9] + g_RT[16] - g_RT[20])); - // reaction 41: CO + H2 (+M) <=> CH2O (+M) - k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = Corr / k_f * 5.07e+15 * exp(-3.42 * logT - (42446.3257606281) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.0679999999999999) * exp(-T * 0.0050761421319797) + - 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[2] *= Corr * k_f; - qr[2] *= Corr * k_f * exp(-(g_RT[6] - g_RT[17] + g_RT[20])) * (refC); - // reaction 42: C + OH <=> CO + H - k_f = 50000000; - qf[67] *= k_f; - qr[67] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[10] - g_RT[20])); - // reaction 43: C + O2 <=> CO + O - k_f = 58000000 * exp(-(289.852799503519) * invT); - qf[68] *= k_f; - qr[68] *= k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[10] - g_RT[20])); - // reaction 44: CH + H <=> C + H2 - k_f = 110000000; - qf[69] *= k_f; - qr[69] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[10] + g_RT[11])); - // reaction 45: CH + O <=> CO + H - k_f = 57000000; - qf[70] *= k_f; - qr[70] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[11] - g_RT[20])); - // reaction 46: CH + OH <=> H + HCO - k_f = 30000000; - qf[71] *= k_f; - qr[71] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[11] - g_RT[16])); - // reaction 47: CH + H2 <=> CH2 + H - k_f = 110.7 * exp((1.79) * logT - (840.371831893882) * invT); - qf[72] *= k_f; - qr[72] *= k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[11] - g_RT[12])); - // reaction 48: CH + H2O <=> CH2O + H - k_f = 5710000 * exp(-(-379.928582682563) * invT); - qf[73] *= k_f; - qr[73] *= k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[11] - g_RT[17])); - // reaction 49: CH + O2 <=> HCO + O - k_f = 33000000; - qf[74] *= k_f; - qr[74] *= k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[11] - g_RT[16])); - // reaction 50: CH + CO (+M) <=> HCCO (+M) - k_f = 50000000; - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = Corr / k_f * 2.69e+16 * exp(-3.74 * logT - (974.227464997937) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4243) * exp(-T * 0.00421940928270042) + - 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[3] *= Corr * k_f; - qr[3] *= Corr * k_f * exp(-(g_RT[11] + g_RT[20] - g_RT[28])) * (refC); - // reaction 51: CH + CO2 <=> CO + HCO - k_f = 3400000 * exp(-(347.219499405257) * invT); - qf[75] *= k_f; - qr[75] *= k_f * exp(-(g_RT[11] - g_RT[16] - g_RT[20] + g_RT[21])); - // reaction 52: H + HCO (+M) <=> CH2O (+M) - k_f = 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = - Corr / k_f * 1350000000000 * exp(-2.57 * logT - (717.083748771726) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2176) * exp(-T * 0.003690036900369) + - 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[4] *= Corr * k_f; - qr[4] *= Corr * k_f * exp(-(g_RT[2] + g_RT[16] - g_RT[17])) * (refC); - // reaction 53: CH2 + H (+M) <=> CH3 (+M) - k_f = 25000000000 * exp((-0.8) * logT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = Corr / k_f * 3.2e+15 * exp(-3.14 * logT - (618.956498939805) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.32) * exp(-T * 0.0128205128205128) + - 0.68 * exp(-T * 0.00050125313283208) + exp(-5590 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[5] *= Corr * k_f; - qr[5] *= Corr * k_f * exp(-(g_RT[2] + g_RT[12] - g_RT[14])) * (refC); - // reaction 54: CH2 + O <=> H + HCO - k_f = 80000000; - qf[76] *= k_f; - qr[76] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[16])); - // reaction 55: CH2 + OH <=> CH2O + H - k_f = 20000000; - qf[77] *= k_f; - qr[77] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[12] - g_RT[17])); - // reaction 56: CH2 + OH <=> CH + H2O - k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); - qf[78] *= k_f; - qr[78] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[11] + g_RT[12])); - // reaction 57: CH2 + H2 <=> CH3 + H - k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); - qf[79] *= k_f; - qr[79] *= k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[12] - g_RT[14])); - // reaction 58: CH2 + O2 <=> HCO + OH - k_f = 10600000 * exp(-(754.82499870708) * invT); - qf[80] *= k_f; - qr[80] *= k_f * exp(-(-g_RT[4] + g_RT[9] + g_RT[12] - g_RT[16])); - // reaction 59: CH2 + O2 <=> CO2 + 2 H - k_f = 2640000 * exp(-(754.82499870708) * invT); - qf[81] *= k_f; - qr[81] *= k_f * exp(-(-2.000000 * g_RT[2] + g_RT[9] + g_RT[12] - g_RT[21])) * - (refCinv); - // reaction 60: CH2 + HO2 <=> CH2O + OH - k_f = 20000000; - qf[82] *= k_f; - qr[82] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[12] - g_RT[17])); - // reaction 61: CH2 + CO (+M) <=> CH2CO (+M) - k_f = 810000 * exp((0.5) * logT - (2269.50716277929) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.32224388449) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4093) * exp(-T * 0.00363636363636364) + - 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[6] *= Corr * k_f; - qr[6] *= Corr * k_f * exp(-(g_RT[12] + g_RT[20] - g_RT[29])) * (refC); - // reaction 62: CH + CH2 <=> C2H2 + H - k_f = 40000000; - qf[83] *= k_f; - qr[83] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[12] - g_RT[22])); - // reaction 63: 2 CH2 <=> C2H2 + H2 - k_f = 32000000; - qf[84] *= k_f; - qr[84] *= k_f * exp(-(-g_RT[6] + 2.000000 * g_RT[12] - g_RT[22])); - // reaction 64: CH2* + N2 <=> CH2 + N2 - k_f = 15000000 * exp(-(301.929999482832) * invT); - qf[85] *= k_f; - qr[85] *= k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[12] + g_RT[13])); - // reaction 65: AR + CH2* <=> AR + CH2 - k_f = 9000000 * exp(-(301.929999482832) * invT); - qf[86] *= k_f; - qr[86] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[12] + g_RT[13])); - // reaction 66: CH2* + H <=> CH + H2 - k_f = 30000000; - qf[87] *= k_f; - qr[87] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[11] + g_RT[13])); - // reaction 67: CH2* + O <=> CO + H2 - k_f = 15000000; - qf[88] *= k_f; - qr[88] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[13] - g_RT[20])); - // reaction 68: CH2* + O <=> H + HCO - k_f = 15000000; - qf[89] *= k_f; - qr[89] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[13] - g_RT[16])); - // reaction 69: CH2* + OH <=> CH2O + H - k_f = 30000000; - qf[90] *= k_f; - qr[90] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[13] - g_RT[17])); - // reaction 70: CH2* + H2 <=> CH3 + H - k_f = 70000000; - qf[91] *= k_f; - qr[91] *= k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[13] - g_RT[14])); - // reaction 71: CH2* + O2 <=> CO + H + OH - k_f = 28000000; - qf[92] *= k_f; - qr[92] *= k_f * exp(-(-g_RT[2] - g_RT[4] + g_RT[9] + g_RT[13] - g_RT[20])) * - (refCinv); - // reaction 72: CH2* + O2 <=> CO + H2O - k_f = 12000000; - qf[93] *= k_f; - qr[93] *= k_f * exp(-(-g_RT[7] + g_RT[9] + g_RT[13] - g_RT[20])); - // reaction 73: CH2* + H2O (+M) <=> CH3OH (+M) - k_f = 20000000; - Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + sc[21] + - (2) * sc[27]; - redP = Corr / k_f * 2.7e+26 * exp(-6.3 * logT - (1559.97166399463) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.8493) * exp(-T * 0.00746268656716418) + - 0.1507 * exp(-T * 0.000419639110365086) + exp(-7265 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[7] *= Corr * k_f; - qr[7] *= Corr * k_f * exp(-(g_RT[7] + g_RT[13] - g_RT[19])) * (refC); - // reaction 74: CH2* + H2O <=> CH2 + H2O - k_f = 30000000; - qf[94] *= k_f; - qr[94] *= k_f * exp(-(g_RT[7] - g_RT[7] - g_RT[12] + g_RT[13])); - // reaction 75: CH2* + CO <=> CH2 + CO - k_f = 9000000; - qf[95] *= k_f; - qr[95] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[20] - g_RT[20])); - // reaction 76: CH2* + CO2 <=> CH2 + CO2 - k_f = 7000000; - qf[96] *= k_f; - qr[96] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[21] - g_RT[21])); - // reaction 77: CH2* + CO2 <=> CH2O + CO - k_f = 14000000; - qf[97] *= k_f; - qr[97] *= k_f * exp(-(g_RT[13] - g_RT[17] - g_RT[20] + g_RT[21])); - // reaction 78: CH2O + H (+M) <=> CH3O (+M) - k_f = 540000 * exp((0.454) * logT - (1308.36333109227) * invT); - Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + sc[21] + - (2) * sc[27]; - redP = Corr / k_f * 2.2e+18 * exp(-4.8 * logT - (2797.88466187424) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.242) * exp(-T * 0.0106382978723404) + - 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[8] *= Corr * k_f; - qr[8] *= Corr * k_f * exp(-(g_RT[2] + g_RT[17] - g_RT[18])) * (refC); - // reaction 79: CH2O + H <=> H2 + HCO - k_f = 23000 * exp((1.05) * logT - (1648.03458051046) * invT); - qf[98] *= k_f; - qr[98] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[16] + g_RT[17])); - // reaction 80: CH2O + O <=> HCO + OH - k_f = 39000000 * exp(-(1781.38699694871) * invT); - qf[99] *= k_f; - qr[99] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[16] + g_RT[17])); - // reaction 81: CH2O + OH <=> H2O + HCO - k_f = 3430 * exp((1.18) * logT - (-224.93784961471) * invT); - qf[100] *= k_f; - qr[100] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[16] + g_RT[17])); - // reaction 82: CH2O + O2 <=> HCO + HO2 - k_f = 100000000 * exp(-(20128.6666321888) * invT); - qf[101] *= k_f; - qr[101] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[16] + g_RT[17])); - // reaction 83: CH2O + HO2 <=> H2O2 + HCO - k_f = 1000000 * exp(-(4025.73332643776) * invT); - qf[102] *= k_f; - qr[102] *= k_f * exp(-(g_RT[5] - g_RT[8] - g_RT[16] + g_RT[17])); - // reaction 84: CH + CH2O <=> CH2CO + H - k_f = 94600000 * exp(-(-259.156582889431) * invT); - qf[103] *= k_f; - qr[103] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[17] - g_RT[29])); - // reaction 85: CH3 + H (+M) <=> CH4 (+M) - k_f = 12700000000 * exp((-0.63) * logT - (192.731983003208) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = Corr / k_f * 2.477e+21 * exp(-4.76 * logT - (1227.84866456352) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.217) * exp(-T * 0.0135135135135135) + - 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[9] *= Corr * k_f; - qr[9] *= Corr * k_f * exp(-(g_RT[2] + g_RT[14] - g_RT[15])) * (refC); - // reaction 86: CH3 + O <=> CH2O + H - k_f = 84300000; - qf[104] *= k_f; - qr[104] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[14] - g_RT[17])); - // reaction 87: CH3 + OH (+M) <=> CH3OH (+M) - k_f = 63000000; - Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + sc[21] + - (2) * sc[27]; - redP = Corr / k_f * 2.7e+26 * exp(-6.3 * logT - (1559.97166399463) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.7895) * exp(-T * 0.0119760479041916) + - 0.2105 * exp(-T * 0.000185253797702853) + exp(-8370 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[10] *= Corr * k_f; - qr[10] *= Corr * k_f * exp(-(g_RT[4] + g_RT[14] - g_RT[19])) * (refC); - // reaction 88: CH3 + OH <=> CH2 + H2O - k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); - qf[105] *= k_f; - qr[105] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[12] + g_RT[14])); - // reaction 89: CH3 + OH <=> CH2* + H2O - k_f = 25010000; - qf[106] *= k_f; - qr[106] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[13] + g_RT[14])); - // reaction 90: CH3 + O2 <=> CH3O + O - k_f = 30830000 * exp(-(14492.6399751759) * invT); - qf[107] *= k_f; - qr[107] *= k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[14] - g_RT[18])); - // reaction 91: CH3 + O2 <=> CH2O + OH - k_f = 36000 * exp(-(4498.75699229419) * invT); - qf[108] *= k_f; - qr[108] *= k_f * exp(-(-g_RT[4] + g_RT[9] + g_RT[14] - g_RT[17])); - // reaction 92: CH3 + HO2 <=> CH4 + O2 - k_f = 1000000; - qf[109] *= k_f; - qr[109] *= k_f * exp(-(g_RT[5] - g_RT[9] + g_RT[14] - g_RT[15])); - // reaction 93: CH3 + HO2 <=> CH3O + OH - k_f = 13400000; - qf[110] *= k_f; - qr[110] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[14] - g_RT[18])); - // reaction 94: CH3 + H2O2 <=> CH4 + HO2 - k_f = 0.0245 * exp((2.47) * logT - (2606.66232886845) * invT); - qf[111] *= k_f; - qr[111] *= k_f * exp(-(-g_RT[5] + g_RT[8] + g_RT[14] - g_RT[15])); - // reaction 95: C + CH3 <=> C2H2 + H - k_f = 50000000; - qf[112] *= k_f; - qr[112] *= k_f * exp(-(-g_RT[2] + g_RT[10] + g_RT[14] - g_RT[22])); - // reaction 96: CH + CH3 <=> C2H3 + H - k_f = 30000000; - qf[113] *= k_f; - qr[113] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[14] - g_RT[24])); - // reaction 97: CH3 + HCO <=> CH4 + CO - k_f = 8480000; - qf[114] *= k_f; - qr[114] *= k_f * exp(-(g_RT[14] - g_RT[15] + g_RT[16] - g_RT[20])); - // reaction 98: CH2O + CH3 <=> CH4 + HCO - k_f = 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); - qf[115] *= k_f; - qr[115] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[16] + g_RT[17])); - // reaction 99: CH2 + CH3 <=> C2H4 + H - k_f = 40000000; - qf[116] *= k_f; - qr[116] *= k_f * exp(-(-g_RT[2] + g_RT[12] + g_RT[14] - g_RT[25])); - // reaction 100: CH2* + CH3 <=> C2H4 + H - k_f = 12000000 * exp(-(-286.83349950869) * invT); - qf[117] *= k_f; - qr[117] *= k_f * exp(-(-g_RT[2] + g_RT[13] + g_RT[14] - g_RT[25])); - // reaction 101: 2 CH3 (+M) <=> C2H6 (+M) - k_f = 21200000000 * exp((-0.97) * logT - (311.994332798926) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = Corr / k_f * 1.77e+38 * exp(-9.67 * logT - (3130.00766130536) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4675) * exp(-T * 0.00662251655629139) + - 0.5325 * exp(-T * 0.000963391136801541) + exp(-4970 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[11] *= Corr * k_f; - qr[11] *= Corr * k_f * exp(-(2.000000 * g_RT[14] - g_RT[27])) * (refC); - // reaction 102: 2 CH3 <=> C2H5 + H - k_f = 4990000 * exp((0.1) * logT - (5334.09665753003) * invT); - qf[118] *= k_f; - qr[118] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[14] - g_RT[26])); - // reaction 103: CH3 + HCCO <=> C2H4 + CO - k_f = 50000000; - qf[119] *= k_f; - qr[119] *= k_f * exp(-(g_RT[14] - g_RT[20] - g_RT[25] + g_RT[28])); - // reaction 104: CH3O + H (+M) <=> CH3OH (+M) - k_f = 50000000; - Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + sc[21] + - (2) * sc[27]; - redP = Corr / k_f * 8.6e+16 * exp(-4 * logT - (1522.23041405928) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.1098) * exp(-T * 0.00694444444444444) + - 0.8902 * exp(-T * 0.000352360817477097) + exp(-45569 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[12] *= Corr * k_f; - qr[12] *= Corr * k_f * exp(-(g_RT[2] + g_RT[18] - g_RT[19])) * (refC); - // reaction 105: CH3O + H <=> CH2O + H2 - k_f = 20000000; - qf[120] *= k_f; - qr[120] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[17] + g_RT[18])); - // reaction 106: CH3O + H <=> CH3 + OH - k_f = 32000000; - qf[121] *= k_f; - qr[121] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[14] + g_RT[18])); - // reaction 107: CH3O + H <=> CH2* + H2O - k_f = 16000000; - qf[122] *= k_f; - qr[122] *= k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[13] + g_RT[18])); - // reaction 108: CH3O + O <=> CH2O + OH - k_f = 10000000; - qf[123] *= k_f; - qr[123] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[17] + g_RT[18])); - // reaction 109: CH3O + OH <=> CH2O + H2O - k_f = 5000000; - qf[124] *= k_f; - qr[124] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[17] + g_RT[18])); - // reaction 110: CH3O + O2 <=> CH2O + HO2 - k_f = 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); - qf[125] *= k_f; - qr[125] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[17] + g_RT[18])); - // reaction 111: CH4 + H <=> CH3 + H2 - k_f = 660 * exp((1.62) * logT - (5454.86865732316) * invT); - qf[126] *= k_f; - qr[126] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[14] + g_RT[15])); - // reaction 112: CH4 + O <=> CH3 + OH - k_f = 1020 * exp((1.5) * logT - (4327.66332592059) * invT); - qf[127] *= k_f; - qr[127] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[14] + g_RT[15])); - // reaction 113: CH4 + OH <=> CH3 + H2O - k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); - qf[128] *= k_f; - qr[128] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[14] + g_RT[15])); - // reaction 114: CH + CH4 <=> C2H4 + H - k_f = 60000000; - qf[129] *= k_f; - qr[129] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[15] - g_RT[25])); - // reaction 115: CH2 + CH4 <=> 2 CH3 - k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); - qf[130] *= k_f; - qr[130] *= k_f * exp(-(g_RT[12] - 2.000000 * g_RT[14] + g_RT[15])); - // reaction 116: CH2* + CH4 <=> 2 CH3 - k_f = 16000000 * exp(-(-286.83349950869) * invT); - qf[131] *= k_f; - qr[131] *= k_f * exp(-(g_RT[13] - 2.000000 * g_RT[14] + g_RT[15])); - // reaction 117: CH3OH + H <=> CH3O + H2 - k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); - qf[132] *= k_f; - qr[132] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[18] + g_RT[19])); - // reaction 118: CH3OH + O <=> CH3O + OH - k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); - qf[133] *= k_f; - qr[133] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[18] + g_RT[19])); - // reaction 119: CH3OH + OH <=> CH3O + H2O - k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); - qf[134] *= k_f; - qr[134] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[18] + g_RT[19])); - // reaction 120: CH3 + CH3OH <=> CH3O + CH4 - k_f = 10 * exp((1.5) * logT - (5001.97365809891) * invT); - qf[135] *= k_f; - qr[135] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[18] + g_RT[19])); - // reaction 121: H + HCCO <=> CH2* + CO - k_f = 100000000; - qf[136] *= k_f; - qr[136] *= k_f * exp(-(g_RT[2] - g_RT[13] - g_RT[20] + g_RT[28])); - // reaction 122: HCCO + O <=> 2 CO + H - k_f = 100000000; - qf[137] *= k_f; - qr[137] *= k_f * exp(-(-g_RT[2] + g_RT[3] - 2.000000 * g_RT[20] + g_RT[28])) * - (refCinv); - // reaction 123: HCCO + O2 <=> 2 CO + OH - k_f = 1600000 * exp(-(429.747032597231) * invT); - qf[138] *= k_f; - qr[138] *= k_f * exp(-(-g_RT[4] + g_RT[9] - 2.000000 * g_RT[20] + g_RT[28])) * - (refCinv); - // reaction 124: CH + HCCO <=> C2H2 + CO - k_f = 50000000; - qf[139] *= k_f; - qr[139] *= k_f * exp(-(g_RT[11] - g_RT[20] - g_RT[22] + g_RT[28])); - // reaction 125: CH2 + HCCO <=> C2H3 + CO - k_f = 30000000; - qf[140] *= k_f; - qr[140] *= k_f * exp(-(g_RT[12] - g_RT[20] - g_RT[24] + g_RT[28])); - // reaction 126: 2 HCCO <=> C2H2 + 2 CO - k_f = 10000000; - qf[141] *= k_f; - qr[141] *= k_f * - exp(-(-2.000000 * g_RT[20] - g_RT[22] + 2.000000 * g_RT[28])) * - (refCinv); - // reaction 127: C2H2 (+M) <=> H2CC (+M) - k_f = 800000000000000 * exp((-0.52) * logT - (25538.2457895895) * invT); - Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + sc[21] + - (1.5) * sc[22] + (1.5) * sc[25] + (2) * sc[27]; - redP = - Corr / k_f * 2450000000 * exp(-0.64 * logT - (25009.8682904946) * invT); - Corr = redP / (1. + redP); - qf[26] *= Corr * k_f; - qr[26] *= Corr * k_f * exp(-(g_RT[22] - g_RT[23])); - // reaction 128: C2H3 (+M) <=> C2H2 + H (+M) - k_f = 386000000 * exp((1.62) * logT - (18643.2716780664) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + (2) * sc[27]; - redP = Corr / k_f * 2.565e+21 * exp(-3.4 * logT - (18014.5125184767) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (-0.9816) * exp(-T * 0.000185745862510913) + - 1.9816 * exp(-T * 0.232926488400261) + exp(0.0795 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[13] *= Corr * k_f; - qr[13] *= Corr * k_f * exp(-(-g_RT[2] - g_RT[22] + g_RT[24])) * (refCinv); - // reaction 129: C2H2 + O <=> CH2 + CO - k_f = 4.08 * exp((2) * logT - (956.111665028967) * invT); - qf[142] *= k_f; - qr[142] *= k_f * exp(-(g_RT[3] - g_RT[12] - g_RT[20] + g_RT[22])); - // reaction 130: C2H2 + O <=> H + HCCO - k_f = 16.32 * exp((2) * logT - (956.111665028967) * invT); - qf[143] *= k_f; - qr[143] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[22] - g_RT[28])); - // reaction 131: C2H2 + OH <=> CH2CO + H - k_f = 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); - qf[144] *= k_f; - qr[144] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[22] - g_RT[29])); - // reaction 132: C2H2 + OH <=> CH3 + CO - k_f = 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); - qf[145] *= k_f; - qr[145] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[20] + g_RT[22])); - // reaction 133: C2H2 + HCO <=> C2H3 + CO - k_f = 10 * exp((2) * logT - (3019.29999482832) * invT); - qf[146] *= k_f; - qr[146] *= k_f * exp(-(g_RT[16] - g_RT[20] + g_RT[22] - g_RT[24])); - // reaction 134: C2H2 + CH3 <=> H + aC3H4 - k_f = 5140 * exp((0.86) * logT - (11147.758797572) * invT); - qf[147] *= k_f; - qr[147] *= k_f * exp(-(-g_RT[2] + g_RT[14] + g_RT[22] - g_RT[32])); - // reaction 135: C2H2 + CH3 <=> aC3H5 - k_f = 2.68e+47 * exp((-12.82) * logT - (17979.9314692026) * invT); - qf[148] *= k_f; - qr[148] *= k_f * exp(-(g_RT[14] + g_RT[22] - g_RT[33])) * (refC); - // reaction 136: H + H2CC <=> C2H2 + H - k_f = 100000000; - qf[149] *= k_f; - qr[149] *= k_f * exp(-(g_RT[2] - g_RT[2] - g_RT[22] + g_RT[23])); - // reaction 137: H2CC + OH <=> CH2CO + H - k_f = 20000000; - qf[150] *= k_f; - qr[150] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[23] - g_RT[29])); - // reaction 138: H2CC + O2 <=> 2 HCO - k_f = 10000000; - qf[151] *= k_f; - qr[151] *= k_f * exp(-(g_RT[9] - 2.000000 * g_RT[16] + g_RT[23])); - // reaction 139: CH2CO + H (+M) <=> CH2CHO (+M) - k_f = 330000000 * exp((-0.06) * logT - (4277.34165934012) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + (2) * sc[27]; - redP = Corr / k_f * 3.8e+29 * exp(-7.64 * logT - (5988.27832307616) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.663) * exp(-T * 0.000585823081429408) + 0.337 * exp(-T * 0.0003125) + - exp(-4131 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[14] *= Corr * k_f; - qr[14] *= Corr * k_f * exp(-(g_RT[2] + g_RT[29] - g_RT[30])) * (refC); - // reaction 140: CH2CO + H <=> H2 + HCCO - k_f = 50000000 * exp(-(4025.73332643776) * invT); - qf[152] *= k_f; - qr[152] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[28] + g_RT[29])); - // reaction 141: CH2CO + H <=> CH3 + CO - k_f = 1500 * exp((1.43) * logT - (1353.6528310147) * invT); - qf[153] *= k_f; - qr[153] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[20] + g_RT[29])); - // reaction 142: CH2CO + O <=> HCCO + OH - k_f = 10000000 * exp(-(4025.73332643776) * invT); - qf[154] *= k_f; - qr[154] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[28] + g_RT[29])); - // reaction 143: CH2CO + O <=> CH2 + CO2 - k_f = 1750000 * exp(-(679.342498836372) * invT); - qf[155] *= k_f; - qr[155] *= k_f * exp(-(g_RT[3] - g_RT[12] - g_RT[21] + g_RT[29])); - // reaction 144: CH2CO + OH <=> H2O + HCCO - k_f = 7500000 * exp(-(1006.43333160944) * invT); - qf[156] *= k_f; - qr[156] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[28] + g_RT[29])); - // reaction 145: C2H3 + H (+M) <=> C2H4 (+M) - k_f = 6080000 * exp((0.27) * logT - (140.900666425322) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + (2) * sc[27]; - redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.67933047167) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.218) * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[15] *= Corr * k_f; - qr[15] *= Corr * k_f * exp(-(g_RT[2] + g_RT[24] - g_RT[25])) * (refC); - // reaction 146: C2H3 + H <=> C2H2 + H2 - k_f = 90000000; - qf[157] *= k_f; - qr[157] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[22] + g_RT[24])); - // reaction 147: C2H3 + H <=> H2 + H2CC - k_f = 60000000; - qf[158] *= k_f; - qr[158] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[23] + g_RT[24])); - // reaction 148: C2H3 + O <=> CH2CO + H - k_f = 48000000; - qf[159] *= k_f; - qr[159] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[24] - g_RT[29])); - // reaction 149: C2H3 + O <=> CH3 + CO - k_f = 48000000; - qf[160] *= k_f; - qr[160] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[20] + g_RT[24])); - // reaction 150: C2H3 + OH <=> C2H2 + H2O - k_f = 30110000; - qf[161] *= k_f; - qr[161] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[22] + g_RT[24])); - // reaction 151: C2H3 + O2 <=> C2H2 + HO2 - k_f = 1.34 * exp((1.61) * logT - (-192.93326966953) * invT); - qf[162] *= k_f; - qr[162] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[22] + g_RT[24])); - // reaction 152: C2H3 + O2 <=> CH2CHO + O - k_f = 300000 * exp((0.29) * logT - (5.53538332385192) * invT); - qf[163] *= k_f; - qr[163] *= k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[24] - g_RT[30])); - // reaction 153: C2H3 + O2 <=> CH2O + HCO - k_f = 46000000000 * exp((-1.39) * logT - (508.248832462767) * invT); - qf[164] *= k_f; - qr[164] *= k_f * exp(-(g_RT[9] - g_RT[16] - g_RT[17] + g_RT[24])); - // reaction 154: C2H3 + HO2 <=> CH2CHO + OH - k_f = 10000000; - qf[165] *= k_f; - qr[165] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[24] - g_RT[30])); - // reaction 155: C2H3 + H2O2 <=> C2H4 + HO2 - k_f = 12100 * exp(-(-299.917132819613) * invT); - qf[166] *= k_f; - qr[166] *= k_f * exp(-(-g_RT[5] + g_RT[8] + g_RT[24] - g_RT[25])); - // reaction 156: C2H3 + HCO <=> C2H4 + CO - k_f = 90330000; - qf[167] *= k_f; - qr[167] *= k_f * exp(-(g_RT[16] - g_RT[20] + g_RT[24] - g_RT[25])); - // reaction 157: C2H3 + CH3 <=> C2H2 + CH4 - k_f = 392000; - qf[168] *= k_f; - qr[168] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[22] + g_RT[24])); - // reaction 158: C2H3 + CH3 (+M) <=> C3H6 (+M) - k_f = 25000000; - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + (2) * sc[27]; - redP = Corr / k_f * 4.27e+46 * exp(-11.94 * logT - (4916.32618157895) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.825) * exp(-T * 0.000745934656124124) + - 0.175 * exp(-T * 1.66666666666667e-05) + exp(-10139.8 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[16] *= Corr * k_f; - qr[16] *= Corr * k_f * exp(-(g_RT[14] + g_RT[24] - g_RT[34])) * (refC); - // reaction 159: C2H3 + CH3 <=> H + aC3H5 - k_f = 1.5e+18 * exp((-2.83) * logT - (9368.88788395227) * invT); - qf[169] *= k_f; - qr[169] *= k_f * exp(-(-g_RT[2] + g_RT[14] + g_RT[24] - g_RT[33])); - // reaction 160: 2 C2H3 <=> C2H2 + C2H4 - k_f = 960000; - qf[170] *= k_f; - qr[170] *= k_f * exp(-(-g_RT[22] + 2.000000 * g_RT[24] - g_RT[25])); - // reaction 161: CH2CHO <=> CH3 + CO - k_f = 7.8e+41 * exp((-9.147) * logT - (23600.8616262414) * invT); - qf[171] *= k_f; - qr[171] *= k_f * exp(-(-g_RT[14] - g_RT[20] + g_RT[30])) * (refCinv); - // reaction 162: CH2CHO + H <=> CH3 + HCO - k_f = 90000000; - qf[172] *= k_f; - qr[172] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[16] + g_RT[30])); - // reaction 163: CH2CHO + H <=> CH2CO + H2 - k_f = 20000000 * exp(-(2012.86666321888) * invT); - qf[173] *= k_f; - qr[173] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[29] + g_RT[30])); - // reaction 164: CH2CHO + O <=> CH2CO + OH - k_f = 20000000 * exp(-(2012.86666321888) * invT); - qf[174] *= k_f; - qr[174] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[29] + g_RT[30])); - // reaction 165: CH2CHO + OH <=> CH2CO + H2O - k_f = 10000000 * exp(-(1006.43333160944) * invT); - qf[175] *= k_f; - qr[175] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[29] + g_RT[30])); - // reaction 166: CH2CHO + O2 <=> CH2CO + HO2 - k_f = 140000; - qf[176] *= k_f; - qr[176] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[29] + g_RT[30])); - // reaction 167: CH2CHO + O2 <=> CH2O + CO + OH - k_f = 18000; - qf[177] *= k_f; - qr[177] *= k_f * exp(-(-g_RT[4] + g_RT[9] - g_RT[17] - g_RT[20] + g_RT[30])) * - (refCinv); - // reaction 168: CH2OCH2 <=> CH3 + HCO - k_f = 36300000000000 * exp(-(28783.99328403) * invT); - qf[178] *= k_f; - qr[178] *= k_f * exp(-(-g_RT[14] - g_RT[16] + g_RT[31])) * (refCinv); - // reaction 169: CH2OCH2 <=> CH4 + CO - k_f = 12100000000000 * exp(-(28783.99328403) * invT); - qf[179] *= k_f; - qr[179] *= k_f * exp(-(-g_RT[15] - g_RT[20] + g_RT[31])) * (refCinv); - // reaction 170: CH2OCH2 + H <=> C2H3 + H2O - k_f = 5000 * exp(-(2516.0833290236) * invT); - qf[180] *= k_f; - qr[180] *= k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[24] + g_RT[31])); - // reaction 171: CH2OCH2 + H <=> C2H4 + OH - k_f = 95100 * exp(-(2516.0833290236) * invT); - qf[181] *= k_f; - qr[181] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[25] + g_RT[31])); - // reaction 172: C2H4 (+M) <=> H2 + H2CC (+M) - k_f = 8000000000000 * exp((0.44) * logT - (44670.543423485) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = Corr / k_f * 7e+44 * exp(-9.31 * logT - (50251.2162472593) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2655) * exp(-T * 0.00555555555555556) + - 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[17] *= Corr * k_f; - qr[17] *= Corr * k_f * exp(-(-g_RT[6] - g_RT[23] + g_RT[25])) * (refCinv); - // reaction 173: C2H4 + H (+M) <=> C2H5 (+M) - k_f = 1367 * exp((1.463) * logT - (681.858582165395) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = - Corr / k_f * 2.027e+27 * exp(-6.642 * logT - (2903.05694502743) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (1.569) * exp(-T * 0.00334448160535117) + - -0.569 * exp(-T * 0.000109325461900077) + exp(152.4 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[18] *= Corr * k_f; - qr[18] *= Corr * k_f * exp(-(g_RT[2] + g_RT[25] - g_RT[26])) * (refC); - // reaction 174: C2H4 + H <=> C2H3 + H2 - k_f = 50.7 * exp((1.9) * logT - (6516.65582217112) * invT); - qf[182] *= k_f; - qr[182] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[24] + g_RT[25])); - // reaction 175: C2H4 + O <=> C2H3 + OH - k_f = 15.1 * exp((1.9) * logT - (1882.03033010965) * invT); - qf[183] *= k_f; - qr[183] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[24] + g_RT[25])); - // reaction 176: C2H4 + O <=> CH3 + HCO - k_f = 19.2 * exp((1.83) * logT - (110.707666477038) * invT); - qf[184] *= k_f; - qr[184] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[16] + g_RT[25])); - // reaction 177: C2H4 + O <=> CH2 + CH2O - k_f = 0.384 * exp((1.83) * logT - (110.707666477038) * invT); - qf[185] *= k_f; - qr[185] *= k_f * exp(-(g_RT[3] - g_RT[12] - g_RT[17] + g_RT[25])); - // reaction 178: C2H4 + OH <=> C2H3 + H2O - k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); - qf[186] *= k_f; - qr[186] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[24] + g_RT[25])); - // reaction 179: C2H4 + HCO <=> C2H5 + CO - k_f = 10 * exp((2) * logT - (4025.73332643776) * invT); - qf[187] *= k_f; - qr[187] *= k_f * exp(-(g_RT[16] - g_RT[20] + g_RT[25] - g_RT[26])); - // reaction 180: C2H4 + CH <=> H + aC3H4 - k_f = 30000000; - qf[188] *= k_f; - qr[188] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[25] - g_RT[32])); - // reaction 181: C2H4 + CH2 <=> H + aC3H5 - k_f = 20000000 * exp(-(3019.29999482832) * invT); - qf[189] *= k_f; - qr[189] *= k_f * exp(-(-g_RT[2] + g_RT[12] + g_RT[25] - g_RT[33])); - // reaction 182: C2H4 + CH2* <=> CH4 + H2CC - k_f = 50000000; - qf[190] *= k_f; - qr[190] *= k_f * exp(-(g_RT[13] - g_RT[15] - g_RT[23] + g_RT[25])); - // reaction 183: C2H4 + CH2* <=> H + aC3H5 - k_f = 50000000; - qf[191] *= k_f; - qr[191] *= k_f * exp(-(-g_RT[2] + g_RT[13] + g_RT[25] - g_RT[33])); - // reaction 184: C2H4 + CH3 <=> C2H3 + CH4 - k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); - qf[192] *= k_f; - qr[192] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[24] + g_RT[25])); - // reaction 185: C2H4 + CH3 <=> nC3H7 - k_f = 330000 * exp(-(3874.76832669634) * invT); - qf[193] *= k_f; - qr[193] *= k_f * exp(-(g_RT[14] + g_RT[25] - g_RT[35])) * (refC); - // reaction 186: C2H4 + O2 <=> C2H3 + HO2 - k_f = 42200000 * exp(-(30595.573280927) * invT); - qf[194] *= k_f; - qr[194] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[24] + g_RT[25])); - // reaction 187: C2H4 + HO2 <=> CH2OCH2 + OH - k_f = 2820000 * exp(-(8605.00498526071) * invT); - qf[195] *= k_f; - qr[195] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[25] - g_RT[31])); - // reaction 188: C2H5 + H (+M) <=> C2H6 (+M) - k_f = 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3364.00341090455) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.1578) * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[19] *= Corr * k_f; - qr[19] *= Corr * k_f * exp(-(g_RT[2] + g_RT[26] - g_RT[27])) * (refC); - // reaction 189: C2H5 + H <=> C2H4 + H2 - k_f = 2000000; - qf[196] *= k_f; - qr[196] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[25] + g_RT[26])); - // reaction 190: C2H5 + O <=> CH2O + CH3 - k_f = 16040000; - qf[197] *= k_f; - qr[197] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[17] + g_RT[26])); - // reaction 191: C2H5 + O2 <=> C2H4 + HO2 - k_f = 20000; - qf[198] *= k_f; - qr[198] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[25] + g_RT[26])); - // reaction 192: C2H5 + HO2 <=> C2H6 + O2 - k_f = 300000; - qf[199] *= k_f; - qr[199] *= k_f * exp(-(g_RT[5] - g_RT[9] + g_RT[26] - g_RT[27])); - // reaction 193: C2H5 + HO2 <=> C2H4 + H2O2 - k_f = 300000; - qf[200] *= k_f; - qr[200] *= k_f * exp(-(g_RT[5] - g_RT[8] - g_RT[25] + g_RT[26])); - // reaction 194: C2H5 + HO2 <=> CH2O + CH3 + OH - k_f = 24000000; - qf[201] *= k_f; - qr[201] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[14] - g_RT[17] + g_RT[26])) * - (refCinv); - // reaction 195: C2H5 + H2O2 <=> C2H6 + HO2 - k_f = 8700 * exp(-(490.133032493797) * invT); - qf[202] *= k_f; - qr[202] *= k_f * exp(-(-g_RT[5] + g_RT[8] + g_RT[26] - g_RT[27])); - // reaction 196: C2H3 + C2H5 (+M) <=> C4H81 (+M) - k_f = 15000000; - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = Corr / k_f * 1.55e+44 * exp(-11.79 * logT - (4521.1501339225) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.802) * exp(-T * 0.000439000834101585) + - 0.198 * exp(-T * 1.66666666666667e-05) + exp(-5723.2 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[20] *= Corr * k_f; - qr[20] *= Corr * k_f * exp(-(g_RT[24] + g_RT[26] - g_RT[36])) * (refC); - // reaction 197: C2H3 + C2H5 <=> CH3 + aC3H5 - k_f = 3.9e+26 * exp((-5.22) * logT - (9937.0194996458) * invT); - qf[203] *= k_f; - qr[203] *= k_f * exp(-(-g_RT[14] + g_RT[24] + g_RT[26] - g_RT[33])); - // reaction 198: C2H6 + H <=> C2H5 + H2 - k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); - qf[204] *= k_f; - qr[204] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[26] + g_RT[27])); - // reaction 199: C2H6 + O <=> C2H5 + OH - k_f = 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); - qf[205] *= k_f; - qr[205] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[26] + g_RT[27])); - // reaction 200: C2H6 + OH <=> C2H5 + H2O - k_f = 3.54 * exp((2.12) * logT - (437.798499250106) * invT); - qf[206] *= k_f; - qr[206] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[26] + g_RT[27])); - // reaction 201: C2H6 + CH2* <=> C2H5 + CH3 - k_f = 40000000 * exp(-(-276.769166192596) * invT); - qf[207] *= k_f; - qr[207] *= k_f * exp(-(g_RT[13] - g_RT[14] - g_RT[26] + g_RT[27])); - // reaction 202: C2H6 + CH3 <=> C2H5 + CH4 - k_f = 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); - qf[208] *= k_f; - qr[208] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[26] + g_RT[27])); - // reaction 203: CH3 + O2 (+M) <=> CH3O2 (+M) - k_f = 783 * exp((1.2) * logT); - Corr = mixture; - redP = Corr / k_f * 58000000000000 * exp(-3.3 * logT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10((0.336) * exp(-T * 1e-05) + 0.664 * exp(-T * 0.1) + 0.0); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[21] *= Corr * k_f; - qr[21] *= Corr * k_f * exp(-(g_RT[9] + g_RT[14] - g_RT[43])) * (refC); - // reaction 204: CH3O2 + HO2 <=> CH2O + H2O + O2 - k_f = 18000 * exp(-(-720.103048766554) * invT); - qf[209] *= k_f; - qr[209] *= - k_f * exp(-(g_RT[5] - g_RT[7] - g_RT[9] - g_RT[17] + g_RT[43])) * (refCinv); - // reaction 205: 2 CH3O2 <=> CH2O + CH3OH + O2 - k_f = 1046 * exp(-(-1806.04461357314) * invT); - qf[210] *= k_f; - qr[210] *= k_f * - exp(-(-g_RT[9] - g_RT[17] - g_RT[19] + 2.000000 * g_RT[43])) * - (refCinv); - // reaction 206: 2 CH3O2 <=> 2 CH3O + O2 - k_f = 77410 * exp(-(-30.6962166140879) * invT); - qf[211] *= k_f; - qr[211] *= k_f * - exp(-(-g_RT[9] - 2.000000 * g_RT[18] + 2.000000 * g_RT[43])) * - (refCinv); - // reaction 207: CH3 + CH3O2 <=> 2 CH3O - k_f = 1000000 * exp(-(-710.038715450459) * invT); - qf[212] *= k_f; - qr[212] *= k_f * exp(-(g_RT[14] - 2.000000 * g_RT[18] + g_RT[43])); - // reaction 208: CH3O2 + OH <=> CH3OH + O2 - k_f = 60000000; - qf[213] *= k_f; - qr[213] *= k_f * exp(-(g_RT[4] - g_RT[9] - g_RT[19] + g_RT[43])); - // reaction 209: CH3O2 + H <=> CH3O + OH - k_f = 96000000; - qf[214] *= k_f; - qr[214] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[18] + g_RT[43])); - // reaction 210: CH3O2 + O <=> CH3O + O2 - k_f = 36000000; - qf[215] *= k_f; - qr[215] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[18] + g_RT[43])); - // reaction 211: H + aC3H4 <=> aC3H5 - k_f = 1.52e+53 * exp((-13.54) * logT - (13561.1859267714) * invT); - qf[216] *= k_f; - qr[216] *= k_f * exp(-(g_RT[2] + g_RT[32] - g_RT[33])) * (refC); - // reaction 212: O + aC3H4 <=> C2H4 + CO - k_f = 20 * exp((1.8) * logT - (503.21666580472) * invT); - qf[217] *= k_f; - qr[217] *= k_f * exp(-(g_RT[3] - g_RT[20] - g_RT[25] + g_RT[32])); - // reaction 213: H + aC3H5 (+M) <=> C3H6 (+M) - k_f = 200000000; - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = Corr / k_f * 1.33e+48 * exp(-12 * logT - (3003.09641818941) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.98) * exp(-T * 0.000911909538573774) + - 0.02 * exp(-T * 0.000911909538573774) + exp(-6859.5 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[22] *= Corr * k_f; - qr[22] *= Corr * k_f * exp(-(g_RT[2] + g_RT[33] - g_RT[34])) * (refC); - // reaction 214: H + aC3H5 <=> H2 + aC3H4 - k_f = 18000000; - qf[218] *= k_f; - qr[218] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[32] + g_RT[33])); - // reaction 215: OH + aC3H5 <=> H2O + aC3H4 - k_f = 6000000; - qf[219] *= k_f; - qr[219] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[32] + g_RT[33])); - // reaction 216: O2 + aC3H5 <=> HO2 + aC3H4 - k_f = 4990000000 * exp((-1.4) * logT - (11286.1433806683) * invT); - qf[220] *= k_f; - qr[220] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[32] + g_RT[33])); - // reaction 217: HO2 + aC3H5 <=> C3H6 + O2 - k_f = 2660000; - qf[221] *= k_f; - qr[221] *= k_f * exp(-(g_RT[5] - g_RT[9] + g_RT[33] - g_RT[34])); - // reaction 218: HO2 + aC3H5 <=> C2H3 + CH2O + OH - k_f = 6600000; - qf[222] *= k_f; - qr[222] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[17] - g_RT[24] + g_RT[33])) * - (refCinv); - // reaction 219: HCO + aC3H5 <=> C3H6 + CO - k_f = 60000000; - qf[223] *= k_f; - qr[223] *= k_f * exp(-(g_RT[16] - g_RT[20] + g_RT[33] - g_RT[34])); - // reaction 220: CH3 + aC3H5 (+M) <=> C4H81 (+M) - k_f = 100000000 * exp((-0.32) * logT - (-131.993731440578) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = Corr / k_f * 3.91e+48 * exp(-12.81 * logT - (3145.1041612795) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.896) * exp(-T * 0.00062266500622665) + - 0.104 * exp(-T * 1.66666666666667e-05) + exp(-6118.4 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[23] *= Corr * k_f; - qr[23] *= Corr * k_f * exp(-(g_RT[14] + g_RT[33] - g_RT[36])) * (refC); - // reaction 221: CH3 + aC3H5 <=> CH4 + aC3H4 - k_f = 3000000 * exp((-0.32) * logT - (-65.9213832204183) * invT); - qf[224] *= k_f; - qr[224] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[32] + g_RT[33])); - // reaction 222: C3H6 + H (+M) <=> nC3H7 (+M) - k_f = 13300000 * exp(-(1640.83858218945) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - redP = Corr / k_f * 6.26e+26 * exp(-6.66 * logT - (3522.51666063304) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 0.000763358778625954) + exp(-48097 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[24] *= Corr * k_f; - qr[24] *= Corr * k_f * exp(-(g_RT[2] + g_RT[34] - g_RT[35])) * (refC); - // reaction 223: C3H6 + H <=> C2H4 + CH3 - k_f = 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); - qf[225] *= k_f; - qr[225] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[25] + g_RT[34])); - // reaction 224: C3H6 + H <=> H2 + aC3H5 - k_f = 0.173 * exp((2.5) * logT - (1253.00949785375) * invT); - qf[226] *= k_f; - qr[226] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[33] + g_RT[34])); - // reaction 225: C3H6 + O <=> CH2CO + CH3 + H - k_f = 80 * exp((1.65) * logT - (164.551849718143) * invT); - qf[227] *= k_f; - qr[227] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[29] + g_RT[34])) * - (refCinv); - // reaction 226: C3H6 + O <=> C2H5 + HCO - k_f = 35 * exp((1.65) * logT - (-489.126599162188) * invT); - qf[228] *= k_f; - qr[228] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[26] + g_RT[34])); - // reaction 227: C3H6 + O <=> OH + aC3H5 - k_f = 180000 * exp((0.7) * logT - (2958.91399493175) * invT); - qf[229] *= k_f; - qr[229] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[33] + g_RT[34])); - // reaction 228: C3H6 + OH <=> H2O + aC3H5 - k_f = 3.1 * exp((2) * logT - (-149.958566409806) * invT); - qf[230] *= k_f; - qr[230] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[33] + g_RT[34])); - // reaction 229: C3H6 + HO2 <=> H2O2 + aC3H5 - k_f = 0.0096 * exp((2.6) * logT - (6999.74382134365) * invT); - qf[231] *= k_f; - qr[231] *= k_f * exp(-(g_RT[5] - g_RT[8] - g_RT[33] + g_RT[34])); - // reaction 230: C3H6 + CH3 <=> CH4 + aC3H5 - k_f = 2.2e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - qf[232] *= k_f; - qr[232] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[33] + g_RT[34])); - // reaction 231: H + nC3H7 <=> C2H5 + CH3 - k_f = 3.7e+18 * exp((-2.92) * logT - (6292.72440588802) * invT); - qf[233] *= k_f; - qr[233] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[26] + g_RT[35])); - // reaction 232: H + nC3H7 <=> C3H6 + H2 - k_f = 1800000; - qf[234] *= k_f; - qr[234] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[34] + g_RT[35])); - // reaction 233: O + nC3H7 <=> C2H5 + CH2O - k_f = 96000000; - qf[235] *= k_f; - qr[235] *= k_f * exp(-(g_RT[3] - g_RT[17] - g_RT[26] + g_RT[35])); - // reaction 234: OH + nC3H7 <=> C3H6 + H2O - k_f = 24000000; - qf[236] *= k_f; - qr[236] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[34] + g_RT[35])); - // reaction 235: O2 + nC3H7 <=> C3H6 + HO2 - k_f = 90000; - qf[237] *= k_f; - qr[237] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[34] + g_RT[35])); - // reaction 236: HO2 + nC3H7 <=> C2H5 + CH2O + OH - k_f = 24000000; - qf[238] *= k_f; - qr[238] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[17] - g_RT[26] + g_RT[35])) * - (refCinv); - // reaction 237: CH3 + nC3H7 <=> C3H6 + CH4 - k_f = 11000000; - qf[239] *= k_f; - qr[239] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[34] + g_RT[35])); - // reaction 238: C4H81 + H <=> C2H4 + C2H5 - k_f = 1.6e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); - qf[240] *= k_f; - qr[240] *= k_f * exp(-(g_RT[2] - g_RT[25] - g_RT[26] + g_RT[36])); - // reaction 239: C4H81 + H <=> C3H6 + CH3 - k_f = 3.2e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); - qf[241] *= k_f; - qr[241] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[34] + g_RT[36])); - // reaction 240: C4H81 + O <=> HCO + nC3H7 - k_f = 330 * exp((1.45) * logT - (-202.293099653497) * invT); - qf[242] *= k_f; - qr[242] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[35] + g_RT[36])); - // reaction 241: N + NO <=> N2 + O - k_f = 27000000 * exp(-(178.641916360675) * invT); - qf[243] *= k_f; - qr[243] *= k_f * exp(-(-g_RT[1] - g_RT[3] + g_RT[37] + g_RT[38])); - // reaction 242: N + O2 <=> NO + O - k_f = 9000 * exp((1) * logT - (3270.90832773068) * invT); - qf[244] *= k_f; - qr[244] *= k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[37] - g_RT[38])); - // reaction 243: N + OH <=> H + NO - k_f = 33600000 * exp(-(193.738416334817) * invT); - qf[245] *= k_f; - qr[245] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[37] - g_RT[38])); - // reaction 244: HO2 + NO <=> NO2 + OH - k_f = 2110000 * exp(-(-241.543999586265) * invT); - qf[246] *= k_f; - qr[246] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[38] - g_RT[39])); - // reaction 245: NO + O + M <=> NO2 + M - k_f = 106000000 * exp((-1.41) * logT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - qf[36] *= Corr * k_f; - qr[36] *= Corr * k_f * exp(-(g_RT[3] + g_RT[38] - g_RT[39])) * (refC); - // reaction 246: NO2 + O <=> NO + O2 - k_f = 3900000 * exp(-(-120.771999793133) * invT); - qf[247] *= k_f; - qr[247] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[38] + g_RT[39])); - // reaction 247: H + NO2 <=> NO + OH - k_f = 132000000 * exp(-(181.157999689699) * invT); - qf[248] *= k_f; - qr[248] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[38] + g_RT[39])); - // reaction 248: NCO + O <=> CO + NO - k_f = 2000000000 * exp((-0.5) * logT); - qf[249] *= k_f; - qr[249] *= k_f * exp(-(g_RT[3] - g_RT[20] - g_RT[38] + g_RT[42])); - // reaction 249: NCO + OH <=> CO + H + NO - k_f = 8300000 * exp((-0.1) * logT - (37986.8196682667) * invT); - qf[250] *= k_f; - qr[250] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[20] - g_RT[38] + g_RT[42])) * - (refCinv); - // reaction 250: N + NCO <=> CO + N2 - k_f = 20000000; - qf[251] *= k_f; - qr[251] *= k_f * exp(-(-g_RT[1] - g_RT[20] + g_RT[37] + g_RT[42])); - // reaction 251: NCO + O2 <=> CO2 + NO - k_f = 2000000 * exp(-(10064.3333160944) * invT); - qf[252] *= k_f; - qr[252] *= k_f * exp(-(g_RT[9] - g_RT[21] - g_RT[38] + g_RT[42])); - // reaction 252: NCO + M <=> CO + N + M - k_f = 310000000 * exp(-(27198.8607867451) * invT); - Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - qf[37] *= Corr * k_f; - qr[37] *= Corr * k_f * exp(-(-g_RT[20] - g_RT[37] + g_RT[42])) * (refCinv); - // reaction 253: NCO + NO <=> CO2 + N2 - k_f = 3800000000000 * exp((-2) * logT - (402.573332643776) * invT); - qf[253] *= k_f; - qr[253] *= k_f * exp(-(-g_RT[1] - g_RT[21] + g_RT[38] + g_RT[42])); - // reaction 254: C + NO <=> CO + N - k_f = 29000000; - qf[254] *= k_f; - qr[254] *= k_f * exp(-(g_RT[10] - g_RT[20] - g_RT[37] + g_RT[38])); - // reaction 255: CH + NO <=> H + NCO - k_f = 16200000; - qf[255] *= k_f; - qr[255] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[38] - g_RT[42])); - // reaction 256: CH + NO <=> HCO + N - k_f = 24600000; - qf[256] *= k_f; - qr[256] *= k_f * exp(-(g_RT[11] - g_RT[16] - g_RT[37] + g_RT[38])); - // reaction 257: CH2 + NO <=> H + HNCO - k_f = 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); - qf[257] *= k_f; - qr[257] *= k_f * exp(-(-g_RT[2] + g_RT[12] + g_RT[38] - g_RT[41])); - // reaction 258: CH2 + NO <=> H + HCNO - k_f = 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); - qf[258] *= k_f; - qr[258] *= k_f * exp(-(-g_RT[2] + g_RT[12] + g_RT[38] - g_RT[40])); - // reaction 259: CH2* + NO <=> H + HNCO - k_f = 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); - qf[259] *= k_f; - qr[259] *= k_f * exp(-(-g_RT[2] + g_RT[13] + g_RT[38] - g_RT[41])); - // reaction 260: CH2* + NO <=> H + HCNO - k_f = 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); - qf[260] *= k_f; - qr[260] *= k_f * exp(-(-g_RT[2] + g_RT[13] + g_RT[38] - g_RT[40])); - // reaction 261: HNCO + O <=> NCO + OH - k_f = 2.2 * exp((2.11) * logT - (24065.3306087791) * invT); - qf[261] *= k_f; - qr[261] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[41] - g_RT[42])); - // reaction 262: H + HNCO <=> H2 + NCO - k_f = 90 * exp((1.7) * logT - (29266.0748498709) * invT); - qf[262] *= k_f; - qr[262] *= k_f * exp(-(g_RT[2] - g_RT[6] + g_RT[41] - g_RT[42])); - // reaction 263: HNCO + OH <=> H2O + NCO - k_f = 33 * exp((1.5) * logT - (1811.57999689699) * invT); - qf[263] *= k_f; - qr[263] *= k_f * exp(-(g_RT[4] - g_RT[7] + g_RT[41] - g_RT[42])); - // reaction 264: H + HCNO <=> H + HNCO - k_f = 2100000000 * exp((-0.69) * logT - (1434.16749754345) * invT); - qf[264] *= k_f; - qr[264] *= k_f * exp(-(g_RT[2] - g_RT[2] + g_RT[40] - g_RT[41])); - // reaction 265: HCCO + NO <=> CO + HCNO - k_f = 55000 * exp(-(920.886498422637) * invT); - qf[265] *= k_f; - qr[265] *= k_f * exp(-(-g_RT[20] + g_RT[28] + g_RT[38] - g_RT[40])); - // reaction 266: CO2 + N <=> CO + NO - k_f = 3000000 * exp(-(5686.34832359333) * invT); - qf[266] *= k_f; - qr[266] *= k_f * exp(-(-g_RT[20] + g_RT[21] + g_RT[37] - g_RT[38])); - // reaction 267: CH3 + NO2 <=> CH3O + NO - k_f = 15100000 * exp((-0.05) * logT); - qf[267] *= k_f; - qr[267] *= k_f * exp(-(g_RT[14] - g_RT[18] - g_RT[38] + g_RT[39])); - // reaction 268: CH3O2 + NO <=> CH3O + NO2 - k_f = 1690000 * exp(-(-286.83349950869) * invT); - qf[268] *= k_f; - qr[268] *= k_f * exp(-(-g_RT[18] + g_RT[38] - g_RT[39] + g_RT[43])); + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: N2 + result += + y[1] * + (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * + 0.0356964374955379; + // species 2: H + result += + y[2] * + (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; + // species 3: O + result += + y[3] * + (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * + 0.0625039064941559; + // species 4: OH + result += + y[4] * + (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * + 0.0587993179279120; + // species 5: HO2 + result += + y[5] * + (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * + 0.0302975216627280; + // species 6: H2 + result += + y[6] * + (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * + 0.4960317460317460; + // species 7: H2O + result += + y[7] * + (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * + 0.0555092978073827; + // species 8: H2O2 + result += + y[8] * + (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * + 0.0293996589639560; + // species 9: O2 + result += + y[9] * + (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * + 0.0312519532470779; + // species 10: C + result += + y[10] * + (+1.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - + 1.83058722e-10 * T3 + 5.33042892e-14 * T4 + 8.54438832e+04 * invT) * + 0.0832570144034635; + // species 11: CH + result += + y[11] * + (+2.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + + 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * + 0.0768108149627468; + // species 12: CH2 + result += + y[12] * + (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * + 0.0712910814857061; + // species 13: CH2* + result += + y[13] * + (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * + 0.0712910814857061; + // species 14: CH3 + result += + y[14] * + (+2.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - + 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * + 0.0665114732291320; + // species 15: CH4 + result += + y[15] * + (+4.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - + 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * + 0.0623324814560868; + // species 16: HCO + result += + y[16] * + (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * + 0.0344613688055690; + // species 17: CH2O + result += + y[17] * + (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * + 0.0333044694598015; + // species 18: CH3O + result += + y[18] * + (+2.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - + 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * + 0.0322227234645872; + // species 19: CH3OH + result += + y[19] * + (+4.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - + 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * + 0.0312090381374446; + // species 20: CO + result += + y[20] * + (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * + 0.0357015351660121; + // species 21: CO2 + result += + y[21] * + (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * + 0.0227226249176305; + // species 22: C2H2 + result += + y[22] * + (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * + 0.0384054074813734; + // species 23: H2CC + result += + y[23] * + (+2.28154830e+00 + 3.48823955e-03 * T - 7.95174800e-07 * T2 - + 3.02610800e-10 * T3 + 1.96379090e-13 * T4 + 4.86217940e+04 * invT) * + 0.0384054074813734; + // species 24: C2H3 + result += + y[24] * + (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * + 0.0369740442209569; + // species 25: C2H4 + result += + y[25] * + (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * + 0.0356455407428531; + // species 26: C2H5 + result += + y[26] * + (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * + 0.0344091941366733; + // species 27: C2H6 + result += + y[27] * + (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * + 0.0332557366145660; + // species 28: HCCO + result += + y[28] * + (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * + 0.0243730044602598; + // species 29: CH2CO + result += + y[29] * + (+1.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + + 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.27000000e+03 * invT) * + 0.0237885672145967; + // species 30: CH2CHO + result += + y[30] * + (+2.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - + 1.78964578e-09 * T3 + 5.73477020e-13 * T4 + 6.20000000e+01 * invT) * + 0.0232315019165989; + // species 31: CH2OCH2 + result += + y[31] * + (+2.75905320e+00 - 4.72060900e-03 * T + 2.67699070e-05 * T2 - + 2.52019700e-08 * T3 + 8.00798420e-12 * T4 - 7.56081430e+03 * invT) * + 0.0226999296302181; + // species 32: aC3H4 + result += + y[32] * + (+1.61304450e+00 + 6.06128750e-03 * T + 6.17996000e-06 * T2 - + 8.63128725e-09 * T3 + 3.06701580e-12 * T4 + 2.15415670e+04 * invT) * + 0.0249594409085237; + // species 33: aC3H5 + result += + y[33] * + (+3.63183500e-01 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - + 8.33888875e-09 * T3 + 3.16931420e-12 * T4 + 1.92456290e+04 * invT) * + 0.0243468945535997; + // species 34: C3H6 + result += + y[34] * + (+4.93307000e-01 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - + 4.17228000e-09 * T3 + 1.43162920e-12 * T4 + 1.07482600e+03 * invT) * + 0.0237636938285687; + // species 35: nC3H7 + result += + y[35] * + (+4.91173000e-02 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - + 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * + 0.0232077792476038; + // species 36: C4H81 + result += + y[36] * + (+1.81138000e-01 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - + 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT) * + 0.0178227703714265; + // species 37: N + result += + y[37] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 5.61046370e+04 * invT) * + 0.0713928749910759; + // species 38: NO + result += + y[38] * + (+3.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - + 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + 9.84462300e+03 * invT) * + 0.0333266679997334; + // species 39: NO2 + result += + y[39] * + (+2.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - + 5.11885650e-09 * T3 + 1.56701128e-12 * T4 + 2.89661790e+03 * invT) * + 0.0217367677426367; + // species 42: NCO + result += + y[42] * + (+1.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + + 1.20042410e-09 * T3 - 2.66271900e-13 * T4 + 1.46824770e+04 * invT) * + 0.0237998905205036; + // species 43: CH3O2 + result += + y[43] * + (+7.35339000e-01 + 1.11001700e-02 * T - 6.28048667e-06 * T2 + + 2.37532850e-09 * T3 - 4.43453800e-13 * T4 + 7.40078900e+02 * invT) * + 0.0212616673399528; + } else { + // species 1: N2 + result += + y[1] * + (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; + // species 2: H + result += + y[2] * + (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; + // species 3: O + result += + y[3] * + (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * + 0.0625039064941559; + // species 4: OH + result += + y[4] * + (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * + 0.0587993179279120; + // species 5: HO2 + result += + y[5] * + (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * + 0.0302975216627280; + // species 6: H2 + result += + y[6] * + (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * + 0.4960317460317460; + // species 7: H2O + result += + y[7] * + (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * + 0.0555092978073827; + // species 8: H2O2 + result += + y[8] * + (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * + 0.0293996589639560; + // species 9: O2 + result += + y[9] * + (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * + 0.0312519532470779; + // species 10: C + result += + y[10] * + (+1.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + + 9.35727573e-12 * T3 - 9.74555786e-16 * T4 + 8.54512953e+04 * invT) * + 0.0832570144034635; + // species 11: CH + result += + y[11] * + (+1.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - + 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * + 0.0768108149627468; + // species 12: CH2 + result += + y[12] * + (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * + 0.0712910814857061; + // species 13: CH2* + result += + y[13] * + (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * + 0.0712910814857061; + // species 14: CH3 + result += + y[14] * + (+1.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + + 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * + 0.0665114732291320; + // species 15: CH4 + result += + y[15] * + (-9.25148505e-01 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + + 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * + 0.0623324814560868; + // species 16: HCO + result += + y[16] * + (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * + 0.0344613688055690; + // species 17: CH2O + result += + y[17] * + (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * + 0.0333044694598015; + // species 18: CH3O + result += + y[18] * + (+3.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + + 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * + 0.0322227234645872; + // species 19: CH3OH + result += + y[19] * + (+7.89707910e-01 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + + 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * + 0.0312090381374446; + // species 20: CO + result += + y[20] * + (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * + 0.0357015351660121; + // species 21: CO2 + result += + y[21] * + (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * + 0.0227226249176305; + // species 22: C2H2 + result += + y[22] * + (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * + 0.0384054074813734; + // species 23: H2CC + result += + y[23] * + (+3.27803400e+00 + 2.37814020e-03 * T - 5.43366967e-07 * T2 + + 6.36570150e-11 * T3 - 2.97727580e-15 * T4 + 4.83166880e+04 * invT) * + 0.0384054074813734; + // species 24: C2H3 + result += + y[24] * + (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * + 0.0369740442209569; + // species 25: C2H4 + result += + y[25] * + (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * + 0.0356455407428531; + // species 26: C2H5 + result += + y[26] * + (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * + 0.0344091941366733; + // species 27: C2H6 + result += + y[27] * + (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * + 0.0332557366145660; + // species 28: HCCO + result += + y[28] * + (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * + 0.0243730044602598; + // species 29: CH2CO + result += + y[29] * + (+3.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + + 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.77850000e+03 * invT) * + 0.0237885672145967; + // species 30: CH2CHO + result += + y[30] * + (+4.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + + 1.01757603e-10 * T3 - 4.35203420e-15 * T4 - 9.69500000e+02 * invT) * + 0.0232315019165989; + // species 31: CH2OCH2 + result += + y[31] * + (+4.48876410e+00 + 6.02309500e-03 * T - 1.44456437e-06 * T2 + + 1.75070777e-10 * T3 - 8.38981760e-15 * T4 - 9.18042510e+03 * invT) * + 0.0226999296302181; + // species 32: aC3H4 + result += + y[32] * + (+5.31687220e+00 + 5.56686400e-03 * T - 1.32097927e-06 * T2 + + 1.58910595e-10 * T3 - 7.57510800e-15 * T4 + 2.01174950e+04 * invT) * + 0.0249594409085237; + // species 33: aC3H5 + result += + y[33] * + (+5.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + + 2.77020025e-10 * T3 - 1.80727774e-14 * T4 + 1.74824490e+04 * invT) * + 0.0243468945535997; + // species 34: C3H6 + result += + y[34] * + (+5.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + + 1.80300550e-10 * T3 - 7.53240800e-15 * T4 - 9.23570300e+02 * invT) * + 0.0237636938285687; + // species 35: nC3H7 + result += + y[35] * + (+6.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + + 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * + 0.0232077792476038; + // species 36: C4H81 + result += + y[36] * + (+1.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + + 8.27241550e-10 * T3 - 5.07220900e-14 * T4 - 2.13972310e+03 * invT) * + 0.0178227703714265; + // species 37: N + result += + y[37] * + (+1.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + + 7.55656125e-12 * T3 - 4.07219640e-16 * T4 + 5.61337730e+04 * invT) * + 0.0713928749910759; + // species 38: NO + result += + y[38] * + (+2.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + + 1.73644173e-11 * T3 - 8.06721980e-16 * T4 + 9.92097460e+03 * invT) * + 0.0333266679997334; + // species 39: NO2 + result += + y[39] * + (+3.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + + 3.93687750e-11 * T3 - 2.10217900e-15 * T4 + 2.31649830e+03 * invT) * + 0.0217367677426367; + // species 42: NCO + result += + y[42] * + (+4.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + + 3.69727450e-11 * T3 - 1.81955992e-15 * T4 + 1.40041230e+04 * invT) * + 0.0237998905205036; + // species 43: CH3O2 + result += + y[43] * + (+7.00891500e+00 + 2.73462050e-03 * T - 4.14464000e-07 * T2 + + 3.72953250e-11 * T3 - 1.52370660e-15 * T4 - 1.13786900e+03 * invT) * + 0.0212616673399528; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 40: HCNO + result += + y[40] * + (+1.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + + 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + 1.92990252e+04 * invT) * + 0.0232423009877978; + } else { + // species 40: HCNO + result += + y[40] * + (+5.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + + 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + 1.79661339e+04 * invT) * + 0.0232423009877978; + } + + // species with midpoint at T=1478 kelvin + if (T < 1478) { + // species 41: HNCO + result += + y[41] * + (+2.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - + 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - 1.55873636e+04 * invT) * + 0.0232423009877978; + } else { + // species 41: HNCO + result += + y[41] * + (+5.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + + 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT) * + 0.0232423009877978; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[44]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 44; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[44]; // temporary storage + amrex::Real x[44]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 44; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (39.950000 * YOW); + x[1] = y[1] / (28.014000 * YOW); + x[2] = y[2] / (1.008000 * YOW); + x[3] = y[3] / (15.999000 * YOW); + x[4] = y[4] / (17.007000 * YOW); + x[5] = y[5] / (33.006000 * YOW); + x[6] = y[6] / (2.016000 * YOW); + x[7] = y[7] / (18.015000 * YOW); + x[8] = y[8] / (34.014000 * YOW); + x[9] = y[9] / (31.998000 * YOW); + x[10] = y[10] / (12.011000 * YOW); + x[11] = y[11] / (13.019000 * YOW); + x[12] = y[12] / (14.027000 * YOW); + x[13] = y[13] / (14.027000 * YOW); + x[14] = y[14] / (15.035000 * YOW); + x[15] = y[15] / (16.043000 * YOW); + x[16] = y[16] / (29.018000 * YOW); + x[17] = y[17] / (30.026000 * YOW); + x[18] = y[18] / (31.034000 * YOW); + x[19] = y[19] / (32.042000 * YOW); + x[20] = y[20] / (28.010000 * YOW); + x[21] = y[21] / (44.009000 * YOW); + x[22] = y[22] / (26.038000 * YOW); + x[23] = y[23] / (26.038000 * YOW); + x[24] = y[24] / (27.046000 * YOW); + x[25] = y[25] / (28.054000 * YOW); + x[26] = y[26] / (29.062000 * YOW); + x[27] = y[27] / (30.070000 * YOW); + x[28] = y[28] / (41.029000 * YOW); + x[29] = y[29] / (42.037000 * YOW); + x[30] = y[30] / (43.045000 * YOW); + x[31] = y[31] / (44.053000 * YOW); + x[32] = y[32] / (40.065000 * YOW); + x[33] = y[33] / (41.073000 * YOW); + x[34] = y[34] / (42.081000 * YOW); + x[35] = y[35] / (43.089000 * YOW); + x[36] = y[36] / (56.108000 * YOW); + x[37] = y[37] / (14.007000 * YOW); + x[38] = y[38] / (30.006000 * YOW); + x[39] = y[39] / (46.005000 * YOW); + x[40] = y[40] / (43.025000 * YOW); + x[41] = y[41] / (43.025000 * YOW); + x[42] = y[42] / (42.017000 * YOW); + x[43] = y[43] / (47.033000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 44; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); + if (h < hmin) { + // Linear Extrapolation below tmin + CKCPBS(tmin, y, cp); + t = tmin - (hmin - h) / cp; + ierr = 1; + return; + } + if (h > hmax) { + // Linear Extrapolation above tmax + CKCPBS(tmax, y, cp); + t = tmax - (hmax - h) / cp; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + } + for (int i = 0; i < maxiter; ++i) { + CKHBMS(t1, y, h1); + CKCPBS(t1, y, cp); + dt = (h - h1) / cp; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// Compute P = rhoRT/W(x) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPX( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& P) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 39.950000; // AR + XW += x[1] * 28.014000; // N2 + XW += x[2] * 1.008000; // H + XW += x[3] * 15.999000; // O + XW += x[4] * 17.007000; // OH + XW += x[5] * 33.006000; // HO2 + XW += x[6] * 2.016000; // H2 + XW += x[7] * 18.015000; // H2O + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 31.998000; // O2 + XW += x[10] * 12.011000; // C + XW += x[11] * 13.019000; // CH + XW += x[12] * 14.027000; // CH2 + XW += x[13] * 14.027000; // CH2* + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 16.043000; // CH4 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH3O + XW += x[19] * 32.042000; // CH3OH + XW += x[20] * 28.010000; // CO + XW += x[21] * 44.009000; // CO2 + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 26.038000; // H2CC + XW += x[24] * 27.046000; // C2H3 + XW += x[25] * 28.054000; // C2H4 + XW += x[26] * 29.062000; // C2H5 + XW += x[27] * 30.070000; // C2H6 + XW += x[28] * 41.029000; // HCCO + XW += x[29] * 42.037000; // CH2CO + XW += x[30] * 43.045000; // CH2CHO + XW += x[31] * 44.053000; // CH2OCH2 + XW += x[32] * 40.065000; // aC3H4 + XW += x[33] * 41.073000; // aC3H5 + XW += x[34] * 42.081000; // C3H6 + XW += x[35] * 43.089000; // nC3H7 + XW += x[36] * 56.108000; // C4H81 + XW += x[37] * 14.007000; // N + XW += x[38] * 30.006000; // NO + XW += x[39] * 46.005000; // NO2 + XW += x[40] * 43.025000; // HCNO + XW += x[41] * 43.025000; // HNCO + XW += x[42] * 42.017000; // NCO + XW += x[43] * 47.033000; // CH3O2 + P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(y) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPY( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& P) +{ + amrex::Real YOW = 0; // for computing mean MW + + for (int i = 0; i < 44; i++) { + YOW += y[i] * imw(i); + } + P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(c) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPC( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& P) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 39.950000; // AR + W += c[1] * 28.014000; // N2 + W += c[2] * 1.008000; // H + W += c[3] * 15.999000; // O + W += c[4] * 17.007000; // OH + W += c[5] * 33.006000; // HO2 + W += c[6] * 2.016000; // H2 + W += c[7] * 18.015000; // H2O + W += c[8] * 34.014000; // H2O2 + W += c[9] * 31.998000; // O2 + W += c[10] * 12.011000; // C + W += c[11] * 13.019000; // CH + W += c[12] * 14.027000; // CH2 + W += c[13] * 14.027000; // CH2* + W += c[14] * 15.035000; // CH3 + W += c[15] * 16.043000; // CH4 + W += c[16] * 29.018000; // HCO + W += c[17] * 30.026000; // CH2O + W += c[18] * 31.034000; // CH3O + W += c[19] * 32.042000; // CH3OH + W += c[20] * 28.010000; // CO + W += c[21] * 44.009000; // CO2 + W += c[22] * 26.038000; // C2H2 + W += c[23] * 26.038000; // H2CC + W += c[24] * 27.046000; // C2H3 + W += c[25] * 28.054000; // C2H4 + W += c[26] * 29.062000; // C2H5 + W += c[27] * 30.070000; // C2H6 + W += c[28] * 41.029000; // HCCO + W += c[29] * 42.037000; // CH2CO + W += c[30] * 43.045000; // CH2CHO + W += c[31] * 44.053000; // CH2OCH2 + W += c[32] * 40.065000; // aC3H4 + W += c[33] * 41.073000; // aC3H5 + W += c[34] * 42.081000; // C3H6 + W += c[35] * 43.089000; // nC3H7 + W += c[36] * 56.108000; // C4H81 + W += c[37] * 14.007000; // N + W += c[38] * 30.006000; // NO + W += c[39] * 46.005000; // NO2 + W += c[40] * 43.025000; // HCNO + W += c[41] * 43.025000; // HNCO + W += c[42] * 42.017000; // NCO + W += c[43] * 47.033000; // CH3O2 + + for (int id = 0; id < 44; ++id) { + sumC += c[id]; + } + P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W +} + +// Compute rho = PW(x)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOX( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& rho) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 39.950000; // AR + XW += x[1] * 28.014000; // N2 + XW += x[2] * 1.008000; // H + XW += x[3] * 15.999000; // O + XW += x[4] * 17.007000; // OH + XW += x[5] * 33.006000; // HO2 + XW += x[6] * 2.016000; // H2 + XW += x[7] * 18.015000; // H2O + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 31.998000; // O2 + XW += x[10] * 12.011000; // C + XW += x[11] * 13.019000; // CH + XW += x[12] * 14.027000; // CH2 + XW += x[13] * 14.027000; // CH2* + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 16.043000; // CH4 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH3O + XW += x[19] * 32.042000; // CH3OH + XW += x[20] * 28.010000; // CO + XW += x[21] * 44.009000; // CO2 + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 26.038000; // H2CC + XW += x[24] * 27.046000; // C2H3 + XW += x[25] * 28.054000; // C2H4 + XW += x[26] * 29.062000; // C2H5 + XW += x[27] * 30.070000; // C2H6 + XW += x[28] * 41.029000; // HCCO + XW += x[29] * 42.037000; // CH2CO + XW += x[30] * 43.045000; // CH2CHO + XW += x[31] * 44.053000; // CH2OCH2 + XW += x[32] * 40.065000; // aC3H4 + XW += x[33] * 41.073000; // aC3H5 + XW += x[34] * 42.081000; // C3H6 + XW += x[35] * 43.089000; // nC3H7 + XW += x[36] * 56.108000; // C4H81 + XW += x[37] * 14.007000; // N + XW += x[38] * 30.006000; // NO + XW += x[39] * 46.005000; // NO2 + XW += x[40] * 43.025000; // HCNO + XW += x[41] * 43.025000; // HNCO + XW += x[42] * 42.017000; // NCO + XW += x[43] * 47.033000; // CH3O2 + rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) +} + +// Compute rho = P*W(y)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOY( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& rho) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 44; i++) { + YOW += y[i] * imw(i); + } + + rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) +} + +// Compute rho = P*W(c)/(R*T) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOC( + const amrex::Real P, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& rho) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 39.950000; // AR + W += c[1] * 28.014000; // N2 + W += c[2] * 1.008000; // H + W += c[3] * 15.999000; // O + W += c[4] * 17.007000; // OH + W += c[5] * 33.006000; // HO2 + W += c[6] * 2.016000; // H2 + W += c[7] * 18.015000; // H2O + W += c[8] * 34.014000; // H2O2 + W += c[9] * 31.998000; // O2 + W += c[10] * 12.011000; // C + W += c[11] * 13.019000; // CH + W += c[12] * 14.027000; // CH2 + W += c[13] * 14.027000; // CH2* + W += c[14] * 15.035000; // CH3 + W += c[15] * 16.043000; // CH4 + W += c[16] * 29.018000; // HCO + W += c[17] * 30.026000; // CH2O + W += c[18] * 31.034000; // CH3O + W += c[19] * 32.042000; // CH3OH + W += c[20] * 28.010000; // CO + W += c[21] * 44.009000; // CO2 + W += c[22] * 26.038000; // C2H2 + W += c[23] * 26.038000; // H2CC + W += c[24] * 27.046000; // C2H3 + W += c[25] * 28.054000; // C2H4 + W += c[26] * 29.062000; // C2H5 + W += c[27] * 30.070000; // C2H6 + W += c[28] * 41.029000; // HCCO + W += c[29] * 42.037000; // CH2CO + W += c[30] * 43.045000; // CH2CHO + W += c[31] * 44.053000; // CH2OCH2 + W += c[32] * 40.065000; // aC3H4 + W += c[33] * 41.073000; // aC3H5 + W += c[34] * 42.081000; // C3H6 + W += c[35] * 43.089000; // nC3H7 + W += c[36] * 56.108000; // C4H81 + W += c[37] * 14.007000; // N + W += c[38] * 30.006000; // NO + W += c[39] * 46.005000; // NO2 + W += c[40] * 43.025000; // HCNO + W += c[41] * 43.025000; // HNCO + W += c[42] * 42.017000; // NCO + W += c[43] * 47.033000; // CH3O2 + + for (int id = 0; id < 44; ++id) { + sumC += c[id]; + } + rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) +} + +// get molecular weight for all species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWT(amrex::Real wt[]) +{ + get_mw(wt); +} + +// given y[species]: mass fractions +// s mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWY(const amrex::Real y[], amrex::Real& wtm) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 44; i++) { + YOW += y[i] * imw(i); + } + + wtm = 1.0 / YOW; +} + +// given x[species]: mole fractions +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWX(const amrex::Real x[], amrex::Real& wtm) +{ + amrex::Real XW = 0; // see Eq 4 in CK Manual + XW += x[0] * 39.950000; // AR + XW += x[1] * 28.014000; // N2 + XW += x[2] * 1.008000; // H + XW += x[3] * 15.999000; // O + XW += x[4] * 17.007000; // OH + XW += x[5] * 33.006000; // HO2 + XW += x[6] * 2.016000; // H2 + XW += x[7] * 18.015000; // H2O + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 31.998000; // O2 + XW += x[10] * 12.011000; // C + XW += x[11] * 13.019000; // CH + XW += x[12] * 14.027000; // CH2 + XW += x[13] * 14.027000; // CH2* + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 16.043000; // CH4 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH3O + XW += x[19] * 32.042000; // CH3OH + XW += x[20] * 28.010000; // CO + XW += x[21] * 44.009000; // CO2 + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 26.038000; // H2CC + XW += x[24] * 27.046000; // C2H3 + XW += x[25] * 28.054000; // C2H4 + XW += x[26] * 29.062000; // C2H5 + XW += x[27] * 30.070000; // C2H6 + XW += x[28] * 41.029000; // HCCO + XW += x[29] * 42.037000; // CH2CO + XW += x[30] * 43.045000; // CH2CHO + XW += x[31] * 44.053000; // CH2OCH2 + XW += x[32] * 40.065000; // aC3H4 + XW += x[33] * 41.073000; // aC3H5 + XW += x[34] * 42.081000; // C3H6 + XW += x[35] * 43.089000; // nC3H7 + XW += x[36] * 56.108000; // C4H81 + XW += x[37] * 14.007000; // N + XW += x[38] * 30.006000; // NO + XW += x[39] * 46.005000; // NO2 + XW += x[40] * 43.025000; // HCNO + XW += x[41] * 43.025000; // HNCO + XW += x[42] * 42.017000; // NCO + XW += x[43] * 47.033000; // CH3O2 + wtm = XW; +} + +// given c[species]: molar concentration +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWC(const amrex::Real c[], amrex::Real& wtm) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 39.950000; // AR + W += c[1] * 28.014000; // N2 + W += c[2] * 1.008000; // H + W += c[3] * 15.999000; // O + W += c[4] * 17.007000; // OH + W += c[5] * 33.006000; // HO2 + W += c[6] * 2.016000; // H2 + W += c[7] * 18.015000; // H2O + W += c[8] * 34.014000; // H2O2 + W += c[9] * 31.998000; // O2 + W += c[10] * 12.011000; // C + W += c[11] * 13.019000; // CH + W += c[12] * 14.027000; // CH2 + W += c[13] * 14.027000; // CH2* + W += c[14] * 15.035000; // CH3 + W += c[15] * 16.043000; // CH4 + W += c[16] * 29.018000; // HCO + W += c[17] * 30.026000; // CH2O + W += c[18] * 31.034000; // CH3O + W += c[19] * 32.042000; // CH3OH + W += c[20] * 28.010000; // CO + W += c[21] * 44.009000; // CO2 + W += c[22] * 26.038000; // C2H2 + W += c[23] * 26.038000; // H2CC + W += c[24] * 27.046000; // C2H3 + W += c[25] * 28.054000; // C2H4 + W += c[26] * 29.062000; // C2H5 + W += c[27] * 30.070000; // C2H6 + W += c[28] * 41.029000; // HCCO + W += c[29] * 42.037000; // CH2CO + W += c[30] * 43.045000; // CH2CHO + W += c[31] * 44.053000; // CH2OCH2 + W += c[32] * 40.065000; // aC3H4 + W += c[33] * 41.073000; // aC3H5 + W += c[34] * 42.081000; // C3H6 + W += c[35] * 43.089000; // nC3H7 + W += c[36] * 56.108000; // C4H81 + W += c[37] * 14.007000; // N + W += c[38] * 30.006000; // NO + W += c[39] * 46.005000; // NO2 + W += c[40] * 43.025000; // HCNO + W += c[41] * 43.025000; // HNCO + W += c[42] * 42.017000; // NCO + W += c[43] * 47.033000; // CH3O2 + + for (int id = 0; id < 44; ++id) { + sumC += c[id]; + } + // CK provides no guard against division by zero + wtm = W / sumC; +} + +// get Cp/R as a function of T +// for all species (Eq 19) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPOR(const amrex::Real T, amrex::Real cpor[]) +{ + cp_R(cpor, T); +} + +// get H/RT as a function of T +// for all species (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHORT(const amrex::Real T, amrex::Real hort[]) +{ + speciesEnthalpy(hort, T); +} + +// get S/R as a function of T +// for all species (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSOR(const amrex::Real T, amrex::Real sor[]) +{ + speciesEntropy(sor, T); +} + +// convert y[species] (mass fracs) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTX(const amrex::Real y[], amrex::Real x[]) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 44; i++) { + YOW += y[i] * imw(i); + } + + amrex::Real YOWINV = 1.0 / YOW; + + for (int i = 0; i < 44; i++) { + x[i] = y[i] * imw(i) * YOWINV; + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real c[]) +{ + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 44; i++) { + c[i] = y[i] * imw(i); + } + for (int i = 0; i < 44; i++) { + YOW += c[i]; + } + + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // Now compute conversion + + for (int i = 0; i < 44; i++) { + c[i] = PWORT * y[i] * imw(i); + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCR( + const amrex::Real rho, + amrex::Real /*T*/, + const amrex::Real y[], + amrex::Real c[]) +{ + + for (int i = 0; i < 44; i++) { + c[i] = rho * y[i] * imw(i); + } +} + +// convert x[species] (mole fracs) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTY(const amrex::Real x[], amrex::Real y[]) +{ + amrex::Real XW = 0; // See Eq 4, 9 in CK Manual + // Compute mean molecular wt first + XW += x[0] * 39.950000; // AR + XW += x[1] * 28.014000; // N2 + XW += x[2] * 1.008000; // H + XW += x[3] * 15.999000; // O + XW += x[4] * 17.007000; // OH + XW += x[5] * 33.006000; // HO2 + XW += x[6] * 2.016000; // H2 + XW += x[7] * 18.015000; // H2O + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 31.998000; // O2 + XW += x[10] * 12.011000; // C + XW += x[11] * 13.019000; // CH + XW += x[12] * 14.027000; // CH2 + XW += x[13] * 14.027000; // CH2* + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 16.043000; // CH4 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH3O + XW += x[19] * 32.042000; // CH3OH + XW += x[20] * 28.010000; // CO + XW += x[21] * 44.009000; // CO2 + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 26.038000; // H2CC + XW += x[24] * 27.046000; // C2H3 + XW += x[25] * 28.054000; // C2H4 + XW += x[26] * 29.062000; // C2H5 + XW += x[27] * 30.070000; // C2H6 + XW += x[28] * 41.029000; // HCCO + XW += x[29] * 42.037000; // CH2CO + XW += x[30] * 43.045000; // CH2CHO + XW += x[31] * 44.053000; // CH2OCH2 + XW += x[32] * 40.065000; // aC3H4 + XW += x[33] * 41.073000; // aC3H5 + XW += x[34] * 42.081000; // C3H6 + XW += x[35] * 43.089000; // nC3H7 + XW += x[36] * 56.108000; // C4H81 + XW += x[37] * 14.007000; // N + XW += x[38] * 30.006000; // NO + XW += x[39] * 46.005000; // NO2 + XW += x[40] * 43.025000; // HCNO + XW += x[41] * 43.025000; // HNCO + XW += x[42] * 42.017000; // NCO + XW += x[43] * 47.033000; // CH3O2 + // Now compute conversion + amrex::Real XWinv = 1.0 / XW; + y[0] = x[0] * 39.950000 * XWinv; + y[1] = x[1] * 28.014000 * XWinv; + y[2] = x[2] * 1.008000 * XWinv; + y[3] = x[3] * 15.999000 * XWinv; + y[4] = x[4] * 17.007000 * XWinv; + y[5] = x[5] * 33.006000 * XWinv; + y[6] = x[6] * 2.016000 * XWinv; + y[7] = x[7] * 18.015000 * XWinv; + y[8] = x[8] * 34.014000 * XWinv; + y[9] = x[9] * 31.998000 * XWinv; + y[10] = x[10] * 12.011000 * XWinv; + y[11] = x[11] * 13.019000 * XWinv; + y[12] = x[12] * 14.027000 * XWinv; + y[13] = x[13] * 14.027000 * XWinv; + y[14] = x[14] * 15.035000 * XWinv; + y[15] = x[15] * 16.043000 * XWinv; + y[16] = x[16] * 29.018000 * XWinv; + y[17] = x[17] * 30.026000 * XWinv; + y[18] = x[18] * 31.034000 * XWinv; + y[19] = x[19] * 32.042000 * XWinv; + y[20] = x[20] * 28.010000 * XWinv; + y[21] = x[21] * 44.009000 * XWinv; + y[22] = x[22] * 26.038000 * XWinv; + y[23] = x[23] * 26.038000 * XWinv; + y[24] = x[24] * 27.046000 * XWinv; + y[25] = x[25] * 28.054000 * XWinv; + y[26] = x[26] * 29.062000 * XWinv; + y[27] = x[27] * 30.070000 * XWinv; + y[28] = x[28] * 41.029000 * XWinv; + y[29] = x[29] * 42.037000 * XWinv; + y[30] = x[30] * 43.045000 * XWinv; + y[31] = x[31] * 44.053000 * XWinv; + y[32] = x[32] * 40.065000 * XWinv; + y[33] = x[33] * 41.073000 * XWinv; + y[34] = x[34] * 42.081000 * XWinv; + y[35] = x[35] * 43.089000 * XWinv; + y[36] = x[36] * 56.108000 * XWinv; + y[37] = x[37] * 14.007000 * XWinv; + y[38] = x[38] * 30.006000 * XWinv; + y[39] = x[39] * 46.005000 * XWinv; + y[40] = x[40] * 43.025000 * XWinv; + y[41] = x[41] * 43.025000 * XWinv; + y[42] = x[42] * 42.017000 * XWinv; + y[43] = x[43] * 47.033000 * XWinv; +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT + + // Compute conversion, see Eq 10 + for (int id = 0; id < 44; ++id) { + c[id] = x[id] * PORT; + } +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCR( + const amrex::Real rho, + const amrex::Real /*T*/, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 39.950000; // AR + XW += x[1] * 28.014000; // N2 + XW += x[2] * 1.008000; // H + XW += x[3] * 15.999000; // O + XW += x[4] * 17.007000; // OH + XW += x[5] * 33.006000; // HO2 + XW += x[6] * 2.016000; // H2 + XW += x[7] * 18.015000; // H2O + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 31.998000; // O2 + XW += x[10] * 12.011000; // C + XW += x[11] * 13.019000; // CH + XW += x[12] * 14.027000; // CH2 + XW += x[13] * 14.027000; // CH2* + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 16.043000; // CH4 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH3O + XW += x[19] * 32.042000; // CH3OH + XW += x[20] * 28.010000; // CO + XW += x[21] * 44.009000; // CO2 + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 26.038000; // H2CC + XW += x[24] * 27.046000; // C2H3 + XW += x[25] * 28.054000; // C2H4 + XW += x[26] * 29.062000; // C2H5 + XW += x[27] * 30.070000; // C2H6 + XW += x[28] * 41.029000; // HCCO + XW += x[29] * 42.037000; // CH2CO + XW += x[30] * 43.045000; // CH2CHO + XW += x[31] * 44.053000; // CH2OCH2 + XW += x[32] * 40.065000; // aC3H4 + XW += x[33] * 41.073000; // aC3H5 + XW += x[34] * 42.081000; // C3H6 + XW += x[35] * 43.089000; // nC3H7 + XW += x[36] * 56.108000; // C4H81 + XW += x[37] * 14.007000; // N + XW += x[38] * 30.006000; // NO + XW += x[39] * 46.005000; // NO2 + XW += x[40] * 43.025000; // HCNO + XW += x[41] * 43.025000; // HNCO + XW += x[42] * 42.017000; // NCO + XW += x[43] * 47.033000; // CH3O2 + ROW = rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 44; ++id) { + c[id] = x[id] * ROW; + } +} + +// convert c[species] (molar conc) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTX(const amrex::Real c[], amrex::Real x[]) +{ + amrex::Real sumC = 0; + + // compute sum of c + for (int id = 0; id < 44; ++id) { + sumC += c[id]; + } + + // See Eq 13 + amrex::Real sumCinv = 1.0 / sumC; + for (int id = 0; id < 44; ++id) { + x[id] = c[id] * sumCinv; + } +} + +// convert c[species] (molar conc) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTY(const amrex::Real c[], amrex::Real y[]) +{ + amrex::Real CW = 0; // See Eq 12 in CK Manual + // compute denominator in eq 12 first + CW += c[0] * 39.950000; // AR + CW += c[1] * 28.014000; // N2 + CW += c[2] * 1.008000; // H + CW += c[3] * 15.999000; // O + CW += c[4] * 17.007000; // OH + CW += c[5] * 33.006000; // HO2 + CW += c[6] * 2.016000; // H2 + CW += c[7] * 18.015000; // H2O + CW += c[8] * 34.014000; // H2O2 + CW += c[9] * 31.998000; // O2 + CW += c[10] * 12.011000; // C + CW += c[11] * 13.019000; // CH + CW += c[12] * 14.027000; // CH2 + CW += c[13] * 14.027000; // CH2* + CW += c[14] * 15.035000; // CH3 + CW += c[15] * 16.043000; // CH4 + CW += c[16] * 29.018000; // HCO + CW += c[17] * 30.026000; // CH2O + CW += c[18] * 31.034000; // CH3O + CW += c[19] * 32.042000; // CH3OH + CW += c[20] * 28.010000; // CO + CW += c[21] * 44.009000; // CO2 + CW += c[22] * 26.038000; // C2H2 + CW += c[23] * 26.038000; // H2CC + CW += c[24] * 27.046000; // C2H3 + CW += c[25] * 28.054000; // C2H4 + CW += c[26] * 29.062000; // C2H5 + CW += c[27] * 30.070000; // C2H6 + CW += c[28] * 41.029000; // HCCO + CW += c[29] * 42.037000; // CH2CO + CW += c[30] * 43.045000; // CH2CHO + CW += c[31] * 44.053000; // CH2OCH2 + CW += c[32] * 40.065000; // aC3H4 + CW += c[33] * 41.073000; // aC3H5 + CW += c[34] * 42.081000; // C3H6 + CW += c[35] * 43.089000; // nC3H7 + CW += c[36] * 56.108000; // C4H81 + CW += c[37] * 14.007000; // N + CW += c[38] * 30.006000; // NO + CW += c[39] * 46.005000; // NO2 + CW += c[40] * 43.025000; // HCNO + CW += c[41] * 43.025000; // HNCO + CW += c[42] * 42.017000; // NCO + CW += c[43] * 47.033000; // CH3O2 + // Now compute conversion + amrex::Real CWinv = 1.0 / CW; + y[0] = c[0] * 39.950000 * CWinv; + y[1] = c[1] * 28.014000 * CWinv; + y[2] = c[2] * 1.008000 * CWinv; + y[3] = c[3] * 15.999000 * CWinv; + y[4] = c[4] * 17.007000 * CWinv; + y[5] = c[5] * 33.006000 * CWinv; + y[6] = c[6] * 2.016000 * CWinv; + y[7] = c[7] * 18.015000 * CWinv; + y[8] = c[8] * 34.014000 * CWinv; + y[9] = c[9] * 31.998000 * CWinv; + y[10] = c[10] * 12.011000 * CWinv; + y[11] = c[11] * 13.019000 * CWinv; + y[12] = c[12] * 14.027000 * CWinv; + y[13] = c[13] * 14.027000 * CWinv; + y[14] = c[14] * 15.035000 * CWinv; + y[15] = c[15] * 16.043000 * CWinv; + y[16] = c[16] * 29.018000 * CWinv; + y[17] = c[17] * 30.026000 * CWinv; + y[18] = c[18] * 31.034000 * CWinv; + y[19] = c[19] * 32.042000 * CWinv; + y[20] = c[20] * 28.010000 * CWinv; + y[21] = c[21] * 44.009000 * CWinv; + y[22] = c[22] * 26.038000 * CWinv; + y[23] = c[23] * 26.038000 * CWinv; + y[24] = c[24] * 27.046000 * CWinv; + y[25] = c[25] * 28.054000 * CWinv; + y[26] = c[26] * 29.062000 * CWinv; + y[27] = c[27] * 30.070000 * CWinv; + y[28] = c[28] * 41.029000 * CWinv; + y[29] = c[29] * 42.037000 * CWinv; + y[30] = c[30] * 43.045000 * CWinv; + y[31] = c[31] * 44.053000 * CWinv; + y[32] = c[32] * 40.065000 * CWinv; + y[33] = c[33] * 41.073000 * CWinv; + y[34] = c[34] * 42.081000 * CWinv; + y[35] = c[35] * 43.089000 * CWinv; + y[36] = c[36] * 56.108000 * CWinv; + y[37] = c[37] * 14.007000 * CWinv; + y[38] = c[38] * 30.006000 * CWinv; + y[39] = c[39] * 46.005000 * CWinv; + y[40] = c[40] * 43.025000 * CWinv; + y[41] = c[41] * 43.025000 * CWinv; + y[42] = c[42] * 42.017000 * CWinv; + y[43] = c[43] * 47.033000 * CWinv; +} + +// get specific heat at constant volume as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVML(const amrex::Real T, amrex::Real cvml[]) +{ + cv_R(cvml, T); + + // convert to chemkin units + for (int id = 0; id < 44; ++id) { + cvml[id] *= 8.31446261815324e+07; + } +} + +// get specific heat at constant pressure as a +// function of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPML(const amrex::Real T, amrex::Real cpml[]) +{ + cp_R(cpml, T); + + // convert to chemkin units + for (int id = 0; id < 44; ++id) { + cpml[id] *= 8.31446261815324e+07; + } +} + +// get internal energy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUML(const amrex::Real T, amrex::Real uml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); + + // convert to chemkin units + for (int id = 0; id < 44; ++id) { + uml[id] *= RT; + } +} + +// get enthalpy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHML(const amrex::Real T, amrex::Real hml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesEnthalpy(hml, T); + + // convert to chemkin units + for (int id = 0; id < 44; ++id) { + hml[id] *= RT; + } +} + +// Returns the standard-state entropies in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSML(const amrex::Real T, amrex::Real sml[]) +{ + speciesEntropy(sml, T); + + // convert to chemkin units + for (int id = 0; id < 44; ++id) { + sml[id] *= 8.31446261815324e+07; + } +} + +// Returns the specific heats at constant volume +// in mass units (Eq. 29) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVMS(const amrex::Real T, amrex::Real cvms[]) +{ + cv_R(cvms, T); + // multiply by R/molecularweight + cvms[0] *= 2.081217176008320e+06; // AR + cvms[1] *= 2.967966951578939e+06; // N2 + cvms[2] *= 8.248474819596468e+07; // H + cvms[3] *= 5.196863940342046e+06; // O + cvms[4] *= 4.888847308845322e+06; // OH + cvms[5] *= 2.519076112874398e+06; // HO2 + cvms[6] *= 4.124237409798234e+07; // H2 + cvms[7] *= 4.615299815794193e+06; // H2O + cvms[8] *= 2.444423654422661e+06; // H2O2 + cvms[9] *= 2.598431970171023e+06; // O2 + cvms[10] *= 6.922373339566431e+06; // C + cvms[11] *= 6.386406496776436e+06; // CH + cvms[12] *= 5.927470320206203e+06; // CH2 + cvms[13] *= 5.927470320206203e+06; // CH2* + cvms[14] *= 5.530071578419182e+06; // CH3 + cvms[15] *= 5.182610869633635e+06; // CH4 + cvms[16] *= 2.865277627042952e+06; // HCO + cvms[17] *= 2.769087663409458e+06; // CH2O + cvms[18] *= 2.679146297013998e+06; // CH3O + cvms[19] *= 2.594863809423020e+06; // CH3OH + cvms[20] *= 2.968390795484913e+06; // CO + cvms[21] *= 1.889264154639560e+06; // CO2 + cvms[22] *= 3.193203248388218e+06; // C2H2 + cvms[23] *= 3.193203248388218e+06; // H2CC + cvms[24] *= 3.074193085170909e+06; // C2H3 + cvms[25] *= 2.963735160103101e+06; // C2H4 + cvms[26] *= 2.860939583701480e+06; // C2H5 + cvms[27] *= 2.765035789209591e+06; // C2H6 + cvms[28] *= 2.026484344769124e+06; // HCCO + cvms[29] *= 1.977891528451897e+06; // CH2CO + cvms[30] *= 1.931574542491170e+06; // CH2CHO + cvms[31] *= 1.887377163451579e+06; // CH2OCH2 + cvms[32] *= 2.075243384039246e+06; // aC3H4 + cvms[33] *= 2.024313446340233e+06; // aC3H5 + cvms[34] *= 1.975823440068734e+06; // C3H6 + cvms[35] *= 1.929602130045543e+06; // nC3H7 + cvms[36] *= 1.481867580051551e+06; // C4H81 + cvms[37] *= 5.935933903157878e+06; // N + cvms[38] *= 2.770933352713870e+06; // NO + cvms[39] *= 1.807295428356318e+06; // NO2 + cvms[40] *= 1.932472427229109e+06; // HCNO + cvms[41] *= 1.932472427229109e+06; // HNCO + cvms[42] *= 1.978833000488669e+06; // NCO + cvms[43] *= 1.767793382976472e+06; // CH3O2 +} + +// Returns the specific heats at constant pressure +// in mass units (Eq. 26) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPMS(const amrex::Real T, amrex::Real cpms[]) +{ + cp_R(cpms, T); + // multiply by R/molecularweight + cpms[0] *= 2.081217176008320e+06; // AR + cpms[1] *= 2.967966951578939e+06; // N2 + cpms[2] *= 8.248474819596468e+07; // H + cpms[3] *= 5.196863940342046e+06; // O + cpms[4] *= 4.888847308845322e+06; // OH + cpms[5] *= 2.519076112874398e+06; // HO2 + cpms[6] *= 4.124237409798234e+07; // H2 + cpms[7] *= 4.615299815794193e+06; // H2O + cpms[8] *= 2.444423654422661e+06; // H2O2 + cpms[9] *= 2.598431970171023e+06; // O2 + cpms[10] *= 6.922373339566431e+06; // C + cpms[11] *= 6.386406496776436e+06; // CH + cpms[12] *= 5.927470320206203e+06; // CH2 + cpms[13] *= 5.927470320206203e+06; // CH2* + cpms[14] *= 5.530071578419182e+06; // CH3 + cpms[15] *= 5.182610869633635e+06; // CH4 + cpms[16] *= 2.865277627042952e+06; // HCO + cpms[17] *= 2.769087663409458e+06; // CH2O + cpms[18] *= 2.679146297013998e+06; // CH3O + cpms[19] *= 2.594863809423020e+06; // CH3OH + cpms[20] *= 2.968390795484913e+06; // CO + cpms[21] *= 1.889264154639560e+06; // CO2 + cpms[22] *= 3.193203248388218e+06; // C2H2 + cpms[23] *= 3.193203248388218e+06; // H2CC + cpms[24] *= 3.074193085170909e+06; // C2H3 + cpms[25] *= 2.963735160103101e+06; // C2H4 + cpms[26] *= 2.860939583701480e+06; // C2H5 + cpms[27] *= 2.765035789209591e+06; // C2H6 + cpms[28] *= 2.026484344769124e+06; // HCCO + cpms[29] *= 1.977891528451897e+06; // CH2CO + cpms[30] *= 1.931574542491170e+06; // CH2CHO + cpms[31] *= 1.887377163451579e+06; // CH2OCH2 + cpms[32] *= 2.075243384039246e+06; // aC3H4 + cpms[33] *= 2.024313446340233e+06; // aC3H5 + cpms[34] *= 1.975823440068734e+06; // C3H6 + cpms[35] *= 1.929602130045543e+06; // nC3H7 + cpms[36] *= 1.481867580051551e+06; // C4H81 + cpms[37] *= 5.935933903157878e+06; // N + cpms[38] *= 2.770933352713870e+06; // NO + cpms[39] *= 1.807295428356318e+06; // NO2 + cpms[40] *= 1.932472427229109e+06; // HCNO + cpms[41] *= 1.932472427229109e+06; // HNCO + cpms[42] *= 1.978833000488669e+06; // NCO + cpms[43] *= 1.767793382976472e+06; // CH3O2 +} + +// Returns internal energy in mass units (Eq 30.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUMS(const amrex::Real T, amrex::Real ums[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesInternalEnergy(ums, T); + + for (int i = 0; i < 44; i++) { + ums[i] *= RT * imw(i); + } +} + +// Returns enthalpy in mass units (Eq 27.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHMS(const amrex::Real T, amrex::Real hms[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesEnthalpy(hms, T); + + for (int i = 0; i < 44; i++) { + hms[i] *= RT * imw(i); + } +} + +// Returns the entropies in mass units (Eq 28.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSMS(const amrex::Real T, amrex::Real sms[]) +{ + speciesEntropy(sms, T); + // multiply by R/molecularweight + sms[0] *= 2.081217176008320e+06; // AR + sms[1] *= 2.967966951578939e+06; // N2 + sms[2] *= 8.248474819596468e+07; // H + sms[3] *= 5.196863940342046e+06; // O + sms[4] *= 4.888847308845322e+06; // OH + sms[5] *= 2.519076112874398e+06; // HO2 + sms[6] *= 4.124237409798234e+07; // H2 + sms[7] *= 4.615299815794193e+06; // H2O + sms[8] *= 2.444423654422661e+06; // H2O2 + sms[9] *= 2.598431970171023e+06; // O2 + sms[10] *= 6.922373339566431e+06; // C + sms[11] *= 6.386406496776436e+06; // CH + sms[12] *= 5.927470320206203e+06; // CH2 + sms[13] *= 5.927470320206203e+06; // CH2* + sms[14] *= 5.530071578419182e+06; // CH3 + sms[15] *= 5.182610869633635e+06; // CH4 + sms[16] *= 2.865277627042952e+06; // HCO + sms[17] *= 2.769087663409458e+06; // CH2O + sms[18] *= 2.679146297013998e+06; // CH3O + sms[19] *= 2.594863809423020e+06; // CH3OH + sms[20] *= 2.968390795484913e+06; // CO + sms[21] *= 1.889264154639560e+06; // CO2 + sms[22] *= 3.193203248388218e+06; // C2H2 + sms[23] *= 3.193203248388218e+06; // H2CC + sms[24] *= 3.074193085170909e+06; // C2H3 + sms[25] *= 2.963735160103101e+06; // C2H4 + sms[26] *= 2.860939583701480e+06; // C2H5 + sms[27] *= 2.765035789209591e+06; // C2H6 + sms[28] *= 2.026484344769124e+06; // HCCO + sms[29] *= 1.977891528451897e+06; // CH2CO + sms[30] *= 1.931574542491170e+06; // CH2CHO + sms[31] *= 1.887377163451579e+06; // CH2OCH2 + sms[32] *= 2.075243384039246e+06; // aC3H4 + sms[33] *= 2.024313446340233e+06; // aC3H5 + sms[34] *= 1.975823440068734e+06; // C3H6 + sms[35] *= 1.929602130045543e+06; // nC3H7 + sms[36] *= 1.481867580051551e+06; // C4H81 + sms[37] *= 5.935933903157878e+06; // N + sms[38] *= 2.770933352713870e+06; // NO + sms[39] *= 1.807295428356318e+06; // NO2 + sms[40] *= 1.932472427229109e+06; // HCNO + sms[41] *= 1.932472427229109e+06; // HNCO + sms[42] *= 1.978833000488669e+06; // NCO + sms[43] *= 1.767793382976472e+06; // CH3O2 } -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) -{ - const amrex::Real invT = 1.0 / T; - const amrex::Real logT = log(T); +// GPU version of productionRate: no more use of thermo namespace vectors +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +comp_qfqr( + amrex::Real* qf, + amrex::Real* qr, + const amrex::Real* sc, + const amrex::Real* /*sc_qss*/, + const amrex::Real T, + const amrex::Real invT, + const amrex::Real logT) +{ + + // reaction 11: H + O2 (+M) <=> HO2 (+M) + qf[0] = sc[2] * sc[9]; + qr[0] = sc[5]; + + // reaction 13: 2 OH (+M) <=> H2O2 (+M) + qf[1] = (sc[4] * sc[4]); + qr[1] = sc[8]; + + // reaction 41: CO + H2 (+M) <=> CH2O (+M) + qf[2] = sc[6] * sc[20]; + qr[2] = sc[17]; + + // reaction 50: CH + CO (+M) <=> HCCO (+M) + qf[3] = sc[11] * sc[20]; + qr[3] = sc[28]; + + // reaction 52: H + HCO (+M) <=> CH2O (+M) + qf[4] = sc[2] * sc[16]; + qr[4] = sc[17]; + + // reaction 53: CH2 + H (+M) <=> CH3 (+M) + qf[5] = sc[2] * sc[12]; + qr[5] = sc[14]; + + // reaction 61: CH2 + CO (+M) <=> CH2CO (+M) + qf[6] = sc[12] * sc[20]; + qr[6] = sc[29]; + + // reaction 73: CH2* + H2O (+M) <=> CH3OH (+M) + qf[7] = sc[7] * sc[13]; + qr[7] = sc[19]; + + // reaction 78: CH2O + H (+M) <=> CH3O (+M) + qf[8] = sc[2] * sc[17]; + qr[8] = sc[18]; + + // reaction 85: CH3 + H (+M) <=> CH4 (+M) + qf[9] = sc[2] * sc[14]; + qr[9] = sc[15]; + + // reaction 87: CH3 + OH (+M) <=> CH3OH (+M) + qf[10] = sc[4] * sc[14]; + qr[10] = sc[19]; + + // reaction 101: 2 CH3 (+M) <=> C2H6 (+M) + qf[11] = (sc[14] * sc[14]); + qr[11] = sc[27]; + + // reaction 104: CH3O + H (+M) <=> CH3OH (+M) + qf[12] = sc[2] * sc[18]; + qr[12] = sc[19]; + + // reaction 128: C2H3 (+M) <=> C2H2 + H (+M) + qf[13] = sc[24]; + qr[13] = sc[2] * sc[22]; + + // reaction 139: CH2CO + H (+M) <=> CH2CHO (+M) + qf[14] = sc[2] * sc[29]; + qr[14] = sc[30]; + + // reaction 145: C2H3 + H (+M) <=> C2H4 (+M) + qf[15] = sc[2] * sc[24]; + qr[15] = sc[25]; + + // reaction 158: C2H3 + CH3 (+M) <=> C3H6 (+M) + qf[16] = sc[14] * sc[24]; + qr[16] = sc[34]; + + // reaction 172: C2H4 (+M) <=> H2 + H2CC (+M) + qf[17] = sc[25]; + qr[17] = sc[6] * sc[23]; + + // reaction 173: C2H4 + H (+M) <=> C2H5 (+M) + qf[18] = sc[2] * sc[25]; + qr[18] = sc[26]; + + // reaction 188: C2H5 + H (+M) <=> C2H6 (+M) + qf[19] = sc[2] * sc[26]; + qr[19] = sc[27]; + + // reaction 196: C2H3 + C2H5 (+M) <=> C4H81 (+M) + qf[20] = sc[24] * sc[26]; + qr[20] = sc[36]; + + // reaction 203: CH3 + O2 (+M) <=> CH3O2 (+M) + qf[21] = sc[9] * sc[14]; + qr[21] = sc[43]; + + // reaction 213: H + aC3H5 (+M) <=> C3H6 (+M) + qf[22] = sc[2] * sc[33]; + qr[22] = sc[34]; + + // reaction 220: CH3 + aC3H5 (+M) <=> C4H81 (+M) + qf[23] = sc[14] * sc[33]; + qr[23] = sc[36]; + + // reaction 222: C3H6 + H (+M) <=> nC3H7 (+M) + qf[24] = sc[2] * sc[34]; + qr[24] = sc[35]; + + // reaction 29: CO + O (+M) <=> CO2 (+M) + qf[25] = sc[3] * sc[20]; + qr[25] = sc[21]; + + // reaction 127: C2H2 (+M) <=> H2CC (+M) + qf[26] = sc[22]; + qr[26] = sc[23]; + + // reaction 4: 2 H + M <=> H2 + M + qf[27] = (sc[2] * sc[2]); + qr[27] = sc[6]; + + // reaction 5: 2 H + H2 <=> H2 + H2 + qf[28] = (sc[2] * sc[2]) * sc[6]; + qr[28] = (sc[6] * sc[6]); + + // reaction 6: 2 H + H2O <=> H2 + H2O + qf[29] = (sc[2] * sc[2]) * sc[7]; + qr[29] = sc[6] * sc[7]; + + // reaction 7: 2 H + CO2 <=> H2 + CO2 + qf[30] = (sc[2] * sc[2]) * sc[21]; + qr[30] = sc[6] * sc[21]; + + // reaction 8: H + OH + M <=> H2O + M + qf[31] = sc[2] * sc[4]; + qr[31] = sc[7]; + + // reaction 9: H + O + M <=> OH + M + qf[32] = sc[2] * sc[3]; + qr[32] = sc[4]; + + // reaction 10: 2 O + M <=> O2 + M + qf[33] = (sc[3] * sc[3]); + qr[33] = sc[9]; + + // reaction 38: HCO + M <=> CO + H + M + qf[34] = sc[16]; + qr[34] = sc[2] * sc[20]; + + // reaction 39: HCO + H2O <=> CO + H + H2O + qf[35] = sc[7] * sc[16]; + qr[35] = sc[2] * sc[7] * sc[20]; + + // reaction 245: NO + O + M <=> NO2 + M + qf[36] = sc[3] * sc[38]; + qr[36] = sc[39]; + + // reaction 252: NCO + M <=> CO + N + M + qf[37] = sc[42]; + qr[37] = sc[20] * sc[37]; + + // reaction 0: H + O2 <=> O + OH + qf[38] = sc[2] * sc[9]; + qr[38] = sc[3] * sc[4]; + + // reaction 1: H2 + O <=> H + OH + qf[39] = sc[3] * sc[6]; + qr[39] = sc[2] * sc[4]; + + // reaction 2: H2 + OH <=> H + H2O + qf[40] = sc[4] * sc[6]; + qr[40] = sc[2] * sc[7]; + + // reaction 3: 2 OH <=> H2O + O + qf[41] = (sc[4] * sc[4]); + qr[41] = sc[3] * sc[7]; + + // reaction 12: H2 + O2 <=> H + HO2 + qf[42] = sc[6] * sc[9]; + qr[42] = sc[2] * sc[5]; + + // reaction 14: H + HO2 <=> H2O + O + qf[43] = sc[2] * sc[5]; + qr[43] = sc[3] * sc[7]; + + // reaction 15: H + HO2 <=> 2 OH + qf[44] = sc[2] * sc[5]; + qr[44] = (sc[4] * sc[4]); + + // reaction 16: HO2 + O <=> O2 + OH + qf[45] = sc[3] * sc[5]; + qr[45] = sc[4] * sc[9]; + + // reaction 17: 2 HO2 <=> H2O2 + O2 + qf[46] = (sc[5] * sc[5]); + qr[46] = sc[8] * sc[9]; + + // reaction 18: 2 HO2 <=> H2O2 + O2 + qf[47] = (sc[5] * sc[5]); + qr[47] = sc[8] * sc[9]; + + // reaction 19: HO2 + OH <=> H2O + O2 + qf[48] = sc[4] * sc[5]; + qr[48] = sc[7] * sc[9]; + + // reaction 20: HO2 + OH <=> H2O + O2 + qf[49] = sc[4] * sc[5]; + qr[49] = sc[7] * sc[9]; + + // reaction 21: HO2 + OH <=> H2O + O2 + qf[50] = sc[4] * sc[5]; + qr[50] = sc[7] * sc[9]; + + // reaction 22: HO2 + OH <=> H2O + O2 + qf[51] = sc[4] * sc[5]; + qr[51] = sc[7] * sc[9]; + + // reaction 23: HO2 + OH <=> H2O + O2 + qf[52] = sc[4] * sc[5]; + qr[52] = sc[7] * sc[9]; + + // reaction 24: H + H2O2 <=> H2 + HO2 + qf[53] = sc[2] * sc[8]; + qr[53] = sc[5] * sc[6]; + + // reaction 25: H + H2O2 <=> H2O + OH + qf[54] = sc[2] * sc[8]; + qr[54] = sc[4] * sc[7]; + + // reaction 26: H2O2 + O <=> HO2 + OH + qf[55] = sc[3] * sc[8]; + qr[55] = sc[4] * sc[5]; + + // reaction 27: H2O2 + OH <=> H2O + HO2 + qf[56] = sc[4] * sc[8]; + qr[56] = sc[5] * sc[7]; + + // reaction 28: H2O2 + OH <=> H2O + HO2 + qf[57] = sc[4] * sc[8]; + qr[57] = sc[5] * sc[7]; + + // reaction 30: CO + OH <=> CO2 + H + qf[58] = sc[4] * sc[20]; + qr[58] = sc[2] * sc[21]; + + // reaction 31: CO + OH <=> CO2 + H + qf[59] = sc[4] * sc[20]; + qr[59] = sc[2] * sc[21]; + + // reaction 32: CO + O2 <=> CO2 + O + qf[60] = sc[9] * sc[20]; + qr[60] = sc[3] * sc[21]; + + // reaction 33: CO + HO2 <=> CO2 + OH + qf[61] = sc[5] * sc[20]; + qr[61] = sc[4] * sc[21]; + + // reaction 34: H + HCO <=> CO + H2 + qf[62] = sc[2] * sc[16]; + qr[62] = sc[6] * sc[20]; + + // reaction 35: HCO + O <=> CO + OH + qf[63] = sc[3] * sc[16]; + qr[63] = sc[4] * sc[20]; + + // reaction 36: HCO + O <=> CO2 + H + qf[64] = sc[3] * sc[16]; + qr[64] = sc[2] * sc[21]; + + // reaction 37: HCO + OH <=> CO + H2O + qf[65] = sc[4] * sc[16]; + qr[65] = sc[7] * sc[20]; + + // reaction 40: HCO + O2 <=> CO + HO2 + qf[66] = sc[9] * sc[16]; + qr[66] = sc[5] * sc[20]; + + // reaction 42: C + OH <=> CO + H + qf[67] = sc[4] * sc[10]; + qr[67] = sc[2] * sc[20]; + + // reaction 43: C + O2 <=> CO + O + qf[68] = sc[9] * sc[10]; + qr[68] = sc[3] * sc[20]; + + // reaction 44: CH + H <=> C + H2 + qf[69] = sc[2] * sc[11]; + qr[69] = sc[6] * sc[10]; + + // reaction 45: CH + O <=> CO + H + qf[70] = sc[3] * sc[11]; + qr[70] = sc[2] * sc[20]; + + // reaction 46: CH + OH <=> H + HCO + qf[71] = sc[4] * sc[11]; + qr[71] = sc[2] * sc[16]; + + // reaction 47: CH + H2 <=> CH2 + H + qf[72] = sc[6] * sc[11]; + qr[72] = sc[2] * sc[12]; + + // reaction 48: CH + H2O <=> CH2O + H + qf[73] = sc[7] * sc[11]; + qr[73] = sc[2] * sc[17]; + + // reaction 49: CH + O2 <=> HCO + O + qf[74] = sc[9] * sc[11]; + qr[74] = sc[3] * sc[16]; + + // reaction 51: CH + CO2 <=> CO + HCO + qf[75] = sc[11] * sc[21]; + qr[75] = sc[16] * sc[20]; + + // reaction 54: CH2 + O <=> H + HCO + qf[76] = sc[3] * sc[12]; + qr[76] = sc[2] * sc[16]; + + // reaction 55: CH2 + OH <=> CH2O + H + qf[77] = sc[4] * sc[12]; + qr[77] = sc[2] * sc[17]; + + // reaction 56: CH2 + OH <=> CH + H2O + qf[78] = sc[4] * sc[12]; + qr[78] = sc[7] * sc[11]; + + // reaction 57: CH2 + H2 <=> CH3 + H + qf[79] = sc[6] * sc[12]; + qr[79] = sc[2] * sc[14]; + + // reaction 58: CH2 + O2 <=> HCO + OH + qf[80] = sc[9] * sc[12]; + qr[80] = sc[4] * sc[16]; + + // reaction 59: CH2 + O2 <=> CO2 + 2 H + qf[81] = sc[9] * sc[12]; + qr[81] = (sc[2] * sc[2]) * sc[21]; + + // reaction 60: CH2 + HO2 <=> CH2O + OH + qf[82] = sc[5] * sc[12]; + qr[82] = sc[4] * sc[17]; + + // reaction 62: CH + CH2 <=> C2H2 + H + qf[83] = sc[11] * sc[12]; + qr[83] = sc[2] * sc[22]; + + // reaction 63: 2 CH2 <=> C2H2 + H2 + qf[84] = (sc[12] * sc[12]); + qr[84] = sc[6] * sc[22]; + + // reaction 64: CH2* + N2 <=> CH2 + N2 + qf[85] = sc[1] * sc[13]; + qr[85] = sc[1] * sc[12]; + + // reaction 65: AR + CH2* <=> AR + CH2 + qf[86] = sc[0] * sc[13]; + qr[86] = sc[0] * sc[12]; + + // reaction 66: CH2* + H <=> CH + H2 + qf[87] = sc[2] * sc[13]; + qr[87] = sc[6] * sc[11]; + + // reaction 67: CH2* + O <=> CO + H2 + qf[88] = sc[3] * sc[13]; + qr[88] = sc[6] * sc[20]; + + // reaction 68: CH2* + O <=> H + HCO + qf[89] = sc[3] * sc[13]; + qr[89] = sc[2] * sc[16]; + + // reaction 69: CH2* + OH <=> CH2O + H + qf[90] = sc[4] * sc[13]; + qr[90] = sc[2] * sc[17]; + + // reaction 70: CH2* + H2 <=> CH3 + H + qf[91] = sc[6] * sc[13]; + qr[91] = sc[2] * sc[14]; + + // reaction 71: CH2* + O2 <=> CO + H + OH + qf[92] = sc[9] * sc[13]; + qr[92] = sc[2] * sc[4] * sc[20]; + + // reaction 72: CH2* + O2 <=> CO + H2O + qf[93] = sc[9] * sc[13]; + qr[93] = sc[7] * sc[20]; + + // reaction 74: CH2* + H2O <=> CH2 + H2O + qf[94] = sc[7] * sc[13]; + qr[94] = sc[7] * sc[12]; + + // reaction 75: CH2* + CO <=> CH2 + CO + qf[95] = sc[13] * sc[20]; + qr[95] = sc[12] * sc[20]; + + // reaction 76: CH2* + CO2 <=> CH2 + CO2 + qf[96] = sc[13] * sc[21]; + qr[96] = sc[12] * sc[21]; + + // reaction 77: CH2* + CO2 <=> CH2O + CO + qf[97] = sc[13] * sc[21]; + qr[97] = sc[17] * sc[20]; + + // reaction 79: CH2O + H <=> H2 + HCO + qf[98] = sc[2] * sc[17]; + qr[98] = sc[6] * sc[16]; + + // reaction 80: CH2O + O <=> HCO + OH + qf[99] = sc[3] * sc[17]; + qr[99] = sc[4] * sc[16]; + + // reaction 81: CH2O + OH <=> H2O + HCO + qf[100] = sc[4] * sc[17]; + qr[100] = sc[7] * sc[16]; + + // reaction 82: CH2O + O2 <=> HCO + HO2 + qf[101] = sc[9] * sc[17]; + qr[101] = sc[5] * sc[16]; + + // reaction 83: CH2O + HO2 <=> H2O2 + HCO + qf[102] = sc[5] * sc[17]; + qr[102] = sc[8] * sc[16]; + + // reaction 84: CH + CH2O <=> CH2CO + H + qf[103] = sc[11] * sc[17]; + qr[103] = sc[2] * sc[29]; + + // reaction 86: CH3 + O <=> CH2O + H + qf[104] = sc[3] * sc[14]; + qr[104] = sc[2] * sc[17]; + + // reaction 88: CH3 + OH <=> CH2 + H2O + qf[105] = sc[4] * sc[14]; + qr[105] = sc[7] * sc[12]; + + // reaction 89: CH3 + OH <=> CH2* + H2O + qf[106] = sc[4] * sc[14]; + qr[106] = sc[7] * sc[13]; + + // reaction 90: CH3 + O2 <=> CH3O + O + qf[107] = sc[9] * sc[14]; + qr[107] = sc[3] * sc[18]; + + // reaction 91: CH3 + O2 <=> CH2O + OH + qf[108] = sc[9] * sc[14]; + qr[108] = sc[4] * sc[17]; + + // reaction 92: CH3 + HO2 <=> CH4 + O2 + qf[109] = sc[5] * sc[14]; + qr[109] = sc[9] * sc[15]; + + // reaction 93: CH3 + HO2 <=> CH3O + OH + qf[110] = sc[5] * sc[14]; + qr[110] = sc[4] * sc[18]; + + // reaction 94: CH3 + H2O2 <=> CH4 + HO2 + qf[111] = sc[8] * sc[14]; + qr[111] = sc[5] * sc[15]; + + // reaction 95: C + CH3 <=> C2H2 + H + qf[112] = sc[10] * sc[14]; + qr[112] = sc[2] * sc[22]; + + // reaction 96: CH + CH3 <=> C2H3 + H + qf[113] = sc[11] * sc[14]; + qr[113] = sc[2] * sc[24]; + + // reaction 97: CH3 + HCO <=> CH4 + CO + qf[114] = sc[14] * sc[16]; + qr[114] = sc[15] * sc[20]; + + // reaction 98: CH2O + CH3 <=> CH4 + HCO + qf[115] = sc[14] * sc[17]; + qr[115] = sc[15] * sc[16]; + + // reaction 99: CH2 + CH3 <=> C2H4 + H + qf[116] = sc[12] * sc[14]; + qr[116] = sc[2] * sc[25]; + + // reaction 100: CH2* + CH3 <=> C2H4 + H + qf[117] = sc[13] * sc[14]; + qr[117] = sc[2] * sc[25]; + + // reaction 102: 2 CH3 <=> C2H5 + H + qf[118] = (sc[14] * sc[14]); + qr[118] = sc[2] * sc[26]; + + // reaction 103: CH3 + HCCO <=> C2H4 + CO + qf[119] = sc[14] * sc[28]; + qr[119] = sc[20] * sc[25]; + + // reaction 105: CH3O + H <=> CH2O + H2 + qf[120] = sc[2] * sc[18]; + qr[120] = sc[6] * sc[17]; + + // reaction 106: CH3O + H <=> CH3 + OH + qf[121] = sc[2] * sc[18]; + qr[121] = sc[4] * sc[14]; + + // reaction 107: CH3O + H <=> CH2* + H2O + qf[122] = sc[2] * sc[18]; + qr[122] = sc[7] * sc[13]; + + // reaction 108: CH3O + O <=> CH2O + OH + qf[123] = sc[3] * sc[18]; + qr[123] = sc[4] * sc[17]; + + // reaction 109: CH3O + OH <=> CH2O + H2O + qf[124] = sc[4] * sc[18]; + qr[124] = sc[7] * sc[17]; + + // reaction 110: CH3O + O2 <=> CH2O + HO2 + qf[125] = sc[9] * sc[18]; + qr[125] = sc[5] * sc[17]; + + // reaction 111: CH4 + H <=> CH3 + H2 + qf[126] = sc[2] * sc[15]; + qr[126] = sc[6] * sc[14]; + + // reaction 112: CH4 + O <=> CH3 + OH + qf[127] = sc[3] * sc[15]; + qr[127] = sc[4] * sc[14]; + + // reaction 113: CH4 + OH <=> CH3 + H2O + qf[128] = sc[4] * sc[15]; + qr[128] = sc[7] * sc[14]; + + // reaction 114: CH + CH4 <=> C2H4 + H + qf[129] = sc[11] * sc[15]; + qr[129] = sc[2] * sc[25]; + + // reaction 115: CH2 + CH4 <=> 2 CH3 + qf[130] = sc[12] * sc[15]; + qr[130] = (sc[14] * sc[14]); + + // reaction 116: CH2* + CH4 <=> 2 CH3 + qf[131] = sc[13] * sc[15]; + qr[131] = (sc[14] * sc[14]); + + // reaction 117: CH3OH + H <=> CH3O + H2 + qf[132] = sc[2] * sc[19]; + qr[132] = sc[6] * sc[18]; + + // reaction 118: CH3OH + O <=> CH3O + OH + qf[133] = sc[3] * sc[19]; + qr[133] = sc[4] * sc[18]; + + // reaction 119: CH3OH + OH <=> CH3O + H2O + qf[134] = sc[4] * sc[19]; + qr[134] = sc[7] * sc[18]; + + // reaction 120: CH3 + CH3OH <=> CH3O + CH4 + qf[135] = sc[14] * sc[19]; + qr[135] = sc[15] * sc[18]; + + // reaction 121: H + HCCO <=> CH2* + CO + qf[136] = sc[2] * sc[28]; + qr[136] = sc[13] * sc[20]; + + // reaction 122: HCCO + O <=> 2 CO + H + qf[137] = sc[3] * sc[28]; + qr[137] = sc[2] * (sc[20] * sc[20]); + + // reaction 123: HCCO + O2 <=> 2 CO + OH + qf[138] = sc[9] * sc[28]; + qr[138] = sc[4] * (sc[20] * sc[20]); + + // reaction 124: CH + HCCO <=> C2H2 + CO + qf[139] = sc[11] * sc[28]; + qr[139] = sc[20] * sc[22]; + + // reaction 125: CH2 + HCCO <=> C2H3 + CO + qf[140] = sc[12] * sc[28]; + qr[140] = sc[20] * sc[24]; + + // reaction 126: 2 HCCO <=> C2H2 + 2 CO + qf[141] = (sc[28] * sc[28]); + qr[141] = (sc[20] * sc[20]) * sc[22]; + + // reaction 129: C2H2 + O <=> CH2 + CO + qf[142] = sc[3] * sc[22]; + qr[142] = sc[12] * sc[20]; + + // reaction 130: C2H2 + O <=> H + HCCO + qf[143] = sc[3] * sc[22]; + qr[143] = sc[2] * sc[28]; + + // reaction 131: C2H2 + OH <=> CH2CO + H + qf[144] = sc[4] * sc[22]; + qr[144] = sc[2] * sc[29]; + + // reaction 132: C2H2 + OH <=> CH3 + CO + qf[145] = sc[4] * sc[22]; + qr[145] = sc[14] * sc[20]; + + // reaction 133: C2H2 + HCO <=> C2H3 + CO + qf[146] = sc[16] * sc[22]; + qr[146] = sc[20] * sc[24]; + + // reaction 134: C2H2 + CH3 <=> H + aC3H4 + qf[147] = sc[14] * sc[22]; + qr[147] = sc[2] * sc[32]; + + // reaction 135: C2H2 + CH3 <=> aC3H5 + qf[148] = sc[14] * sc[22]; + qr[148] = sc[33]; + + // reaction 136: H + H2CC <=> C2H2 + H + qf[149] = sc[2] * sc[23]; + qr[149] = sc[2] * sc[22]; + + // reaction 137: H2CC + OH <=> CH2CO + H + qf[150] = sc[4] * sc[23]; + qr[150] = sc[2] * sc[29]; + + // reaction 138: H2CC + O2 <=> 2 HCO + qf[151] = sc[9] * sc[23]; + qr[151] = (sc[16] * sc[16]); + + // reaction 140: CH2CO + H <=> H2 + HCCO + qf[152] = sc[2] * sc[29]; + qr[152] = sc[6] * sc[28]; + + // reaction 141: CH2CO + H <=> CH3 + CO + qf[153] = sc[2] * sc[29]; + qr[153] = sc[14] * sc[20]; + + // reaction 142: CH2CO + O <=> HCCO + OH + qf[154] = sc[3] * sc[29]; + qr[154] = sc[4] * sc[28]; + + // reaction 143: CH2CO + O <=> CH2 + CO2 + qf[155] = sc[3] * sc[29]; + qr[155] = sc[12] * sc[21]; + + // reaction 144: CH2CO + OH <=> H2O + HCCO + qf[156] = sc[4] * sc[29]; + qr[156] = sc[7] * sc[28]; + + // reaction 146: C2H3 + H <=> C2H2 + H2 + qf[157] = sc[2] * sc[24]; + qr[157] = sc[6] * sc[22]; + + // reaction 147: C2H3 + H <=> H2 + H2CC + qf[158] = sc[2] * sc[24]; + qr[158] = sc[6] * sc[23]; + + // reaction 148: C2H3 + O <=> CH2CO + H + qf[159] = sc[3] * sc[24]; + qr[159] = sc[2] * sc[29]; + + // reaction 149: C2H3 + O <=> CH3 + CO + qf[160] = sc[3] * sc[24]; + qr[160] = sc[14] * sc[20]; + + // reaction 150: C2H3 + OH <=> C2H2 + H2O + qf[161] = sc[4] * sc[24]; + qr[161] = sc[7] * sc[22]; + + // reaction 151: C2H3 + O2 <=> C2H2 + HO2 + qf[162] = sc[9] * sc[24]; + qr[162] = sc[5] * sc[22]; + + // reaction 152: C2H3 + O2 <=> CH2CHO + O + qf[163] = sc[9] * sc[24]; + qr[163] = sc[3] * sc[30]; + + // reaction 153: C2H3 + O2 <=> CH2O + HCO + qf[164] = sc[9] * sc[24]; + qr[164] = sc[16] * sc[17]; + + // reaction 154: C2H3 + HO2 <=> CH2CHO + OH + qf[165] = sc[5] * sc[24]; + qr[165] = sc[4] * sc[30]; + + // reaction 155: C2H3 + H2O2 <=> C2H4 + HO2 + qf[166] = sc[8] * sc[24]; + qr[166] = sc[5] * sc[25]; + + // reaction 156: C2H3 + HCO <=> C2H4 + CO + qf[167] = sc[16] * sc[24]; + qr[167] = sc[20] * sc[25]; + + // reaction 157: C2H3 + CH3 <=> C2H2 + CH4 + qf[168] = sc[14] * sc[24]; + qr[168] = sc[15] * sc[22]; + + // reaction 159: C2H3 + CH3 <=> H + aC3H5 + qf[169] = sc[14] * sc[24]; + qr[169] = sc[2] * sc[33]; + + // reaction 160: 2 C2H3 <=> C2H2 + C2H4 + qf[170] = (sc[24] * sc[24]); + qr[170] = sc[22] * sc[25]; + + // reaction 161: CH2CHO <=> CH3 + CO + qf[171] = sc[30]; + qr[171] = sc[14] * sc[20]; + + // reaction 162: CH2CHO + H <=> CH3 + HCO + qf[172] = sc[2] * sc[30]; + qr[172] = sc[14] * sc[16]; + + // reaction 163: CH2CHO + H <=> CH2CO + H2 + qf[173] = sc[2] * sc[30]; + qr[173] = sc[6] * sc[29]; + + // reaction 164: CH2CHO + O <=> CH2CO + OH + qf[174] = sc[3] * sc[30]; + qr[174] = sc[4] * sc[29]; + + // reaction 165: CH2CHO + OH <=> CH2CO + H2O + qf[175] = sc[4] * sc[30]; + qr[175] = sc[7] * sc[29]; + + // reaction 166: CH2CHO + O2 <=> CH2CO + HO2 + qf[176] = sc[9] * sc[30]; + qr[176] = sc[5] * sc[29]; + + // reaction 167: CH2CHO + O2 <=> CH2O + CO + OH + qf[177] = sc[9] * sc[30]; + qr[177] = sc[4] * sc[17] * sc[20]; + + // reaction 168: CH2OCH2 <=> CH3 + HCO + qf[178] = sc[31]; + qr[178] = sc[14] * sc[16]; + + // reaction 169: CH2OCH2 <=> CH4 + CO + qf[179] = sc[31]; + qr[179] = sc[15] * sc[20]; + + // reaction 170: CH2OCH2 + H <=> C2H3 + H2O + qf[180] = sc[2] * sc[31]; + qr[180] = sc[7] * sc[24]; + + // reaction 171: CH2OCH2 + H <=> C2H4 + OH + qf[181] = sc[2] * sc[31]; + qr[181] = sc[4] * sc[25]; + + // reaction 174: C2H4 + H <=> C2H3 + H2 + qf[182] = sc[2] * sc[25]; + qr[182] = sc[6] * sc[24]; + + // reaction 175: C2H4 + O <=> C2H3 + OH + qf[183] = sc[3] * sc[25]; + qr[183] = sc[4] * sc[24]; + + // reaction 176: C2H4 + O <=> CH3 + HCO + qf[184] = sc[3] * sc[25]; + qr[184] = sc[14] * sc[16]; + + // reaction 177: C2H4 + O <=> CH2 + CH2O + qf[185] = sc[3] * sc[25]; + qr[185] = sc[12] * sc[17]; + + // reaction 178: C2H4 + OH <=> C2H3 + H2O + qf[186] = sc[4] * sc[25]; + qr[186] = sc[7] * sc[24]; + + // reaction 179: C2H4 + HCO <=> C2H5 + CO + qf[187] = sc[16] * sc[25]; + qr[187] = sc[20] * sc[26]; - // reference concentration: P_atm / (RT) in inverse mol/m^3 - const amrex::Real refC = 101325 / 8.31446 * invT; - const amrex::Real refCinv = 1 / refC; + // reaction 180: C2H4 + CH <=> H + aC3H4 + qf[188] = sc[11] * sc[25]; + qr[188] = sc[2] * sc[32]; - for (int i = 0; i < 44; ++i) { - wdot[i] = 0.0; - } + // reaction 181: C2H4 + CH2 <=> H + aC3H5 + qf[189] = sc[12] * sc[25]; + qr[189] = sc[2] * sc[33]; - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 44; ++i) { - mixture += sc[i]; - } + // reaction 182: C2H4 + CH2* <=> CH4 + H2CC + qf[190] = sc[13] * sc[25]; + qr[190] = sc[15] * sc[23]; - // compute the Gibbs free energy - amrex::Real g_RT[44]; - gibbs(g_RT, T); + // reaction 183: C2H4 + CH2* <=> H + aC3H5 + qf[191] = sc[13] * sc[25]; + qr[191] = sc[2] * sc[33]; - { - // reaction 11: H + O2 (+M) <=> HO2 (+M) - const amrex::Real k_f = 5116000 * exp((0.44) * logT); - amrex::Real Corr = mixture + (-0.6) * sc[0] + (10.89) * sc[7] + - (-0.15) * sc[9] + (0.0900000000000001) * sc[20] + - (1.18) * sc[21]; - const amrex::Real redP = Corr / k_f * 63280000 * exp(-1.4 * logT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(0.5 * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + 0.0); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[9]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[9])) * (refC) * (sc[5]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[9] -= qdot; - } + // reaction 184: C2H4 + CH3 <=> C2H3 + CH4 + qf[192] = sc[14] * sc[25]; + qr[192] = sc[15] * sc[24]; - { - // reaction 13: 2 OH (+M) <=> H2O2 (+M) - const amrex::Real k_f = 111000000 * exp((-0.37) * logT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + - (0.75) * sc[20] + (2.6) * sc[21]; - const amrex::Real redP = - Corr / k_f * 201000 * exp(-0.584 * logT - -1153.87581469022 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2654 * exp(-T * 0.0106382978723404) + - 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[4] * sc[4])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[8])) * (refC) * (sc[8]); - const amrex::Real qdot = qf - qr; - wdot[4] -= 2.000000 * qdot; - wdot[8] += qdot; - } + // reaction 185: C2H4 + CH3 <=> nC3H7 + qf[193] = sc[14] * sc[25]; + qr[193] = sc[35]; - { - // reaction 41: CO + H2 (+M) <=> CH2O (+M) - const amrex::Real k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 5.07e+15 * exp(-3.42 * logT - 42446.3257606281 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.0679999999999999 * exp(-T * 0.0050761421319797) + - 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[6] * sc[20]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[6] - g_RT[17] + g_RT[20])) * (refC) * (sc[17]); - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[17] += qdot; - wdot[20] -= qdot; - } + // reaction 186: C2H4 + O2 <=> C2H3 + HO2 + qf[194] = sc[9] * sc[25]; + qr[194] = sc[5] * sc[24]; - { - // reaction 50: CH + CO (+M) <=> HCCO (+M) - const amrex::Real k_f = 50000000; - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 2.69e+16 * exp(-3.74 * logT - 974.227464997937 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4243 * exp(-T * 0.00421940928270042) + - 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[11] * sc[20]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[11] + g_RT[20] - g_RT[28])) * (refC) * (sc[28]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[20] -= qdot; - wdot[28] += qdot; - } + // reaction 187: C2H4 + HO2 <=> CH2OCH2 + OH + qf[195] = sc[5] * sc[25]; + qr[195] = sc[4] * sc[31]; - { - // reaction 52: H + HCO (+M) <=> CH2O (+M) - const amrex::Real k_f = - 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 1350000000000 * exp(-2.57 * logT - 717.083748771726 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2176 * exp(-T * 0.003690036900369) + - 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[16]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[16] - g_RT[17])) * (refC) * (sc[17]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[16] -= qdot; - wdot[17] += qdot; - } + // reaction 189: C2H5 + H <=> C2H4 + H2 + qf[196] = sc[2] * sc[26]; + qr[196] = sc[6] * sc[25]; - { - // reaction 53: CH2 + H (+M) <=> CH3 (+M) - const amrex::Real k_f = 25000000000 * exp((-0.8) * logT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 3.2e+15 * exp(-3.14 * logT - 618.956498939805 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.32 * exp(-T * 0.0128205128205128) + - 0.68 * exp(-T * 0.00050125313283208) + exp(-5590 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[12]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[12] - g_RT[14])) * (refC) * (sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[12] -= qdot; - wdot[14] += qdot; - } + // reaction 190: C2H5 + O <=> CH2O + CH3 + qf[197] = sc[3] * sc[26]; + qr[197] = sc[14] * sc[17]; - { - // reaction 61: CH2 + CO (+M) <=> CH2CO (+M) - const amrex::Real k_f = - 810000 * exp((0.5) * logT - (2269.50716277929) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.32224388449 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4093 * exp(-T * 0.00363636363636364) + - 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[12] * sc[20]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[12] + g_RT[20] - g_RT[29])) * (refC) * (sc[29]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[20] -= qdot; - wdot[29] += qdot; - } + // reaction 191: C2H5 + O2 <=> C2H4 + HO2 + qf[198] = sc[9] * sc[26]; + qr[198] = sc[5] * sc[25]; + + // reaction 192: C2H5 + HO2 <=> C2H6 + O2 + qf[199] = sc[5] * sc[26]; + qr[199] = sc[9] * sc[27]; + + // reaction 193: C2H5 + HO2 <=> C2H4 + H2O2 + qf[200] = sc[5] * sc[26]; + qr[200] = sc[8] * sc[25]; + + // reaction 194: C2H5 + HO2 <=> CH2O + CH3 + OH + qf[201] = sc[5] * sc[26]; + qr[201] = sc[4] * sc[14] * sc[17]; + + // reaction 195: C2H5 + H2O2 <=> C2H6 + HO2 + qf[202] = sc[8] * sc[26]; + qr[202] = sc[5] * sc[27]; + + // reaction 197: C2H3 + C2H5 <=> CH3 + aC3H5 + qf[203] = sc[24] * sc[26]; + qr[203] = sc[14] * sc[33]; - { - // reaction 73: CH2* + H2O (+M) <=> CH3OH (+M) - const amrex::Real k_f = 20000000; - amrex::Real Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + - sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 2.7e+26 * exp(-6.3 * logT - 1559.97166399463 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.8493 * exp(-T * 0.00746268656716418) + - 0.1507 * exp(-T * 0.000419639110365086) + exp(-7265 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[7] * sc[13]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[7] + g_RT[13] - g_RT[19])) * (refC) * (sc[19]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[13] -= qdot; - wdot[19] += qdot; - } + // reaction 198: C2H6 + H <=> C2H5 + H2 + qf[204] = sc[2] * sc[27]; + qr[204] = sc[6] * sc[26]; - { - // reaction 78: CH2O + H (+M) <=> CH3O (+M) - const amrex::Real k_f = - 540000 * exp((0.454) * logT - (1308.36333109227) * invT); - amrex::Real Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + - sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 2.2e+18 * exp(-4.8 * logT - 2797.88466187424 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.242 * exp(-T * 0.0106382978723404) + - 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[17]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[17] - g_RT[18])) * (refC) * (sc[18]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[17] -= qdot; - wdot[18] += qdot; - } + // reaction 199: C2H6 + O <=> C2H5 + OH + qf[205] = sc[3] * sc[27]; + qr[205] = sc[4] * sc[26]; - { - // reaction 85: CH3 + H (+M) <=> CH4 (+M) - const amrex::Real k_f = - 12700000000 * exp((-0.63) * logT - (192.731983003208) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 2.477e+21 * exp(-4.76 * logT - 1227.84866456352 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.217 * exp(-T * 0.0135135135135135) + - 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[14] - g_RT[15])) * (refC) * (sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } + // reaction 200: C2H6 + OH <=> C2H5 + H2O + qf[206] = sc[4] * sc[27]; + qr[206] = sc[7] * sc[26]; - { - // reaction 87: CH3 + OH (+M) <=> CH3OH (+M) - const amrex::Real k_f = 63000000; - amrex::Real Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + - sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 2.7e+26 * exp(-6.3 * logT - 1559.97166399463 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.7895 * exp(-T * 0.0119760479041916) + - 0.2105 * exp(-T * 0.000185253797702853) + exp(-8370 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[4] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[4] + g_RT[14] - g_RT[19])) * (refC) * (sc[19]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[14] -= qdot; - wdot[19] += qdot; - } + // reaction 201: C2H6 + CH2* <=> C2H5 + CH3 + qf[207] = sc[13] * sc[27]; + qr[207] = sc[14] * sc[26]; - { - // reaction 101: 2 CH3 (+M) <=> C2H6 (+M) - const amrex::Real k_f = - 21200000000 * exp((-0.97) * logT - (311.994332798926) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 1.77e+38 * exp(-9.67 * logT - 3130.00766130536 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4675 * exp(-T * 0.00662251655629139) + - 0.5325 * exp(-T * 0.000963391136801541) + exp(-4970 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[14] * sc[14])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[14] - g_RT[27])) * (refC) * (sc[27]); - const amrex::Real qdot = qf - qr; - wdot[14] -= 2.000000 * qdot; - wdot[27] += qdot; - } + // reaction 202: C2H6 + CH3 <=> C2H5 + CH4 + qf[208] = sc[14] * sc[27]; + qr[208] = sc[15] * sc[26]; - { - // reaction 104: CH3O + H (+M) <=> CH3OH (+M) - const amrex::Real k_f = 50000000; - amrex::Real Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + - sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 8.6e+16 * exp(-4 * logT - 1522.23041405928 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.1098 * exp(-T * 0.00694444444444444) + - 0.8902 * exp(-T * 0.000352360817477097) + exp(-45569 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[18]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[18] - g_RT[19])) * (refC) * (sc[19]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[18] -= qdot; - wdot[19] += qdot; - } + // reaction 204: CH3O2 + HO2 <=> CH2O + H2O + O2 + qf[209] = sc[5] * sc[43]; + qr[209] = sc[7] * sc[9] * sc[17]; - { - // reaction 128: C2H3 (+M) <=> C2H2 + H (+M) - const amrex::Real k_f = - 386000000 * exp((1.62) * logT - (18643.2716780664) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + - (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 2.565e+21 * exp(-3.4 * logT - 18014.5125184767 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - -0.9816 * exp(-T * 0.000185745862510913) + - 1.9816 * exp(-T * 0.232926488400261) + exp(0.0795 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[24]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] - g_RT[22] + g_RT[24])) * - (refCinv) * (sc[2] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; - } + // reaction 205: 2 CH3O2 <=> CH2O + CH3OH + O2 + qf[210] = (sc[43] * sc[43]); + qr[210] = sc[9] * sc[17] * sc[19]; - { - // reaction 139: CH2CO + H (+M) <=> CH2CHO (+M) - const amrex::Real k_f = - 330000000 * exp((-0.06) * logT - (4277.34165934012) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + - (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 3.8e+29 * exp(-7.64 * logT - 5988.27832307616 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.663 * exp(-T * 0.000585823081429408) + 0.337 * exp(-T * 0.0003125) + - exp(-4131 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[29]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[29] - g_RT[30])) * (refC) * (sc[30]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[29] -= qdot; - wdot[30] += qdot; - } + // reaction 206: 2 CH3O2 <=> 2 CH3O + O2 + qf[211] = (sc[43] * sc[43]); + qr[211] = sc[9] * (sc[18] * sc[18]); + + // reaction 207: CH3 + CH3O2 <=> 2 CH3O + qf[212] = sc[14] * sc[43]; + qr[212] = (sc[18] * sc[18]); + + // reaction 208: CH3O2 + OH <=> CH3OH + O2 + qf[213] = sc[4] * sc[43]; + qr[213] = sc[9] * sc[19]; + + // reaction 209: CH3O2 + H <=> CH3O + OH + qf[214] = sc[2] * sc[43]; + qr[214] = sc[4] * sc[18]; + + // reaction 210: CH3O2 + O <=> CH3O + O2 + qf[215] = sc[3] * sc[43]; + qr[215] = sc[9] * sc[18]; - { - // reaction 145: C2H3 + H (+M) <=> C2H4 (+M) - const amrex::Real k_f = - 6080000 * exp((0.27) * logT - (140.900666425322) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + - (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.67933047167 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.218 * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[24]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[24] - g_RT[25])) * (refC) * (sc[25]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[24] -= qdot; - wdot[25] += qdot; - } + // reaction 211: H + aC3H4 <=> aC3H5 + qf[216] = sc[2] * sc[32]; + qr[216] = sc[33]; - { - // reaction 158: C2H3 + CH3 (+M) <=> C3H6 (+M) - const amrex::Real k_f = 25000000; - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + - (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 4.27e+46 * exp(-11.94 * logT - 4916.32618157895 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.825 * exp(-T * 0.000745934656124124) + - 0.175 * exp(-T * 1.66666666666667e-05) + exp(-10139.8 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[14] * sc[24]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[14] + g_RT[24] - g_RT[34])) * (refC) * (sc[34]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[24] -= qdot; - wdot[34] += qdot; - } + // reaction 212: O + aC3H4 <=> C2H4 + CO + qf[217] = sc[3] * sc[32]; + qr[217] = sc[20] * sc[25]; - { - // reaction 172: C2H4 (+M) <=> H2 + H2CC (+M) - const amrex::Real k_f = - 8000000000000 * exp((0.44) * logT - (44670.543423485) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 7e+44 * exp(-9.31 * logT - 50251.2162472593 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2655 * exp(-T * 0.00555555555555556) + - 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[25]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[6] - g_RT[23] + g_RT[25])) * - (refCinv) * (sc[6] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[23] += qdot; - wdot[25] -= qdot; - } + // reaction 214: H + aC3H5 <=> H2 + aC3H4 + qf[218] = sc[2] * sc[33]; + qr[218] = sc[6] * sc[32]; - { - // reaction 173: C2H4 + H (+M) <=> C2H5 (+M) - const amrex::Real k_f = - 1367 * exp((1.463) * logT - (681.858582165395) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 2.027e+27 * exp(-6.642 * logT - 2903.05694502743 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 1.569 * exp(-T * 0.00334448160535117) + - -0.569 * exp(-T * 0.000109325461900077) + exp(152.4 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[25]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[25] - g_RT[26])) * (refC) * (sc[26]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[25] -= qdot; - wdot[26] += qdot; - } + // reaction 215: OH + aC3H5 <=> H2O + aC3H4 + qf[219] = sc[4] * sc[33]; + qr[219] = sc[7] * sc[32]; - { - // reaction 188: C2H5 + H (+M) <=> C2H6 (+M) - const amrex::Real k_f = - 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3364.00341090455 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.1578 * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[26]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[26] - g_RT[27])) * (refC) * (sc[27]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[26] -= qdot; - wdot[27] += qdot; - } + // reaction 216: O2 + aC3H5 <=> HO2 + aC3H4 + qf[220] = sc[9] * sc[33]; + qr[220] = sc[5] * sc[32]; - { - // reaction 196: C2H3 + C2H5 (+M) <=> C4H81 (+M) - const amrex::Real k_f = 15000000; - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 1.55e+44 * exp(-11.79 * logT - 4521.1501339225 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.802 * exp(-T * 0.000439000834101585) + - 0.198 * exp(-T * 1.66666666666667e-05) + exp(-5723.2 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[24] * sc[26]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[24] + g_RT[26] - g_RT[36])) * (refC) * (sc[36]); - const amrex::Real qdot = qf - qr; - wdot[24] -= qdot; - wdot[26] -= qdot; - wdot[36] += qdot; - } + // reaction 217: HO2 + aC3H5 <=> C3H6 + O2 + qf[221] = sc[5] * sc[33]; + qr[221] = sc[9] * sc[34]; - { - // reaction 203: CH3 + O2 (+M) <=> CH3O2 (+M) - const amrex::Real k_f = 783 * exp((1.2) * logT); - amrex::Real Corr = mixture; - const amrex::Real redP = Corr / k_f * 58000000000000 * exp(-3.3 * logT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(0.336 * exp(-T * 1e-05) + 0.664 * exp(-T * 0.1) + 0.0); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[9] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[9] + g_RT[14] - g_RT[43])) * (refC) * (sc[43]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[14] -= qdot; - wdot[43] += qdot; - } + // reaction 218: HO2 + aC3H5 <=> C2H3 + CH2O + OH + qf[222] = sc[5] * sc[33]; + qr[222] = sc[4] * sc[17] * sc[24]; - { - // reaction 213: H + aC3H5 (+M) <=> C3H6 (+M) - const amrex::Real k_f = 200000000; - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 1.33e+48 * exp(-12 * logT - 3003.09641818941 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.98 * exp(-T * 0.000911909538573774) + - 0.02 * exp(-T * 0.000911909538573774) + exp(-6859.5 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[33]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[33] - g_RT[34])) * (refC) * (sc[34]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[33] -= qdot; - wdot[34] += qdot; - } + // reaction 219: HCO + aC3H5 <=> C3H6 + CO + qf[223] = sc[16] * sc[33]; + qr[223] = sc[20] * sc[34]; + + // reaction 221: CH3 + aC3H5 <=> CH4 + aC3H4 + qf[224] = sc[14] * sc[33]; + qr[224] = sc[15] * sc[32]; + + // reaction 223: C3H6 + H <=> C2H4 + CH3 + qf[225] = sc[2] * sc[34]; + qr[225] = sc[14] * sc[25]; + + // reaction 224: C3H6 + H <=> H2 + aC3H5 + qf[226] = sc[2] * sc[34]; + qr[226] = sc[6] * sc[33]; + + // reaction 225: C3H6 + O <=> CH2CO + CH3 + H + qf[227] = sc[3] * sc[34]; + qr[227] = sc[2] * sc[14] * sc[29]; + + // reaction 226: C3H6 + O <=> C2H5 + HCO + qf[228] = sc[3] * sc[34]; + qr[228] = sc[16] * sc[26]; + + // reaction 227: C3H6 + O <=> OH + aC3H5 + qf[229] = sc[3] * sc[34]; + qr[229] = sc[4] * sc[33]; - { - // reaction 220: CH3 + aC3H5 (+M) <=> C4H81 (+M) - const amrex::Real k_f = - 100000000 * exp((-0.32) * logT - (-131.993731440578) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 3.91e+48 * exp(-12.81 * logT - 3145.1041612795 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.896 * exp(-T * 0.00062266500622665) + - 0.104 * exp(-T * 1.66666666666667e-05) + exp(-6118.4 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[14] * sc[33]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[14] + g_RT[33] - g_RT[36])) * (refC) * (sc[36]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[33] -= qdot; - wdot[36] += qdot; - } + // reaction 228: C3H6 + OH <=> H2O + aC3H5 + qf[230] = sc[4] * sc[34]; + qr[230] = sc[7] * sc[33]; - { - // reaction 222: C3H6 + H (+M) <=> nC3H7 (+M) - const amrex::Real k_f = 13300000 * exp(-(1640.83858218945) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + - (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 6.26e+26 * exp(-6.66 * logT - 3522.51666063304 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 0.000763358778625954) + exp(-48097 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[34]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[34] - g_RT[35])) * (refC) * (sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[34] -= qdot; - wdot[35] += qdot; - } + // reaction 229: C3H6 + HO2 <=> H2O2 + aC3H5 + qf[231] = sc[5] * sc[34]; + qr[231] = sc[8] * sc[33]; - { - // reaction 29: CO + O (+M) <=> CO2 (+M) - const amrex::Real k_f = 13620 * exp(-(1199.66853127845) * invT); - amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (11) * sc[7] + - (0.75) * sc[20] + (2.6) * sc[21]; - const amrex::Real redP = - Corr / k_f * 1173000000000 * exp(-2.79 * logT - 2108.98104638758 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[3] * sc[20]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[3] + g_RT[20] - g_RT[21])) * (refC) * (sc[21]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[20] -= qdot; - wdot[21] += qdot; - } + // reaction 230: C3H6 + CH3 <=> CH4 + aC3H5 + qf[232] = sc[14] * sc[34]; + qr[232] = sc[15] * sc[33]; - { - // reaction 127: C2H2 (+M) <=> H2CC (+M) - const amrex::Real k_f = - 800000000000000 * exp((-0.52) * logT - (25538.2457895895) * invT); - amrex::Real Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + - sc[21] + (1.5) * sc[22] + (1.5) * sc[25] + (2) * sc[27]; - const amrex::Real redP = - Corr / k_f * 2450000000 * exp(-0.64 * logT - 25009.8682904946 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[22]); - const amrex::Real qr = Corr * k_f * exp(-(g_RT[22] - g_RT[23])) * (sc[23]); - const amrex::Real qdot = qf - qr; - wdot[22] -= qdot; - wdot[23] += qdot; - } + // reaction 231: H + nC3H7 <=> C2H5 + CH3 + qf[233] = sc[2] * sc[35]; + qr[233] = sc[14] * sc[26]; - { - // reaction 4: 2 H + M <=> H2 + M - const amrex::Real k_f = 1780000 * exp((-1) * logT); - const amrex::Real Corr = - mixture + (-0.37) * sc[0] + (-1) * sc[6] + (-1) * sc[7] + (-1) * sc[21]; - const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC) * (sc[6]); - const amrex::Real qdot = qf - qr; - wdot[2] -= 2.000000 * qdot; - wdot[6] += qdot; - } + // reaction 232: H + nC3H7 <=> C3H6 + H2 + qf[234] = sc[2] * sc[35]; + qr[234] = sc[6] * sc[34]; - { - // reaction 5: 2 H + H2 <=> H2 + H2 - const amrex::Real k_f = 90000 * exp((-0.6) * logT); - const amrex::Real qf = k_f * ((sc[2] * sc[2]) * sc[6]); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC) * ((sc[6] * sc[6])); - const amrex::Real qdot = qf - qr; - wdot[2] -= 2.000000 * qdot; - wdot[6] += qdot; - } + // reaction 233: O + nC3H7 <=> C2H5 + CH2O + qf[235] = sc[3] * sc[35]; + qr[235] = sc[17] * sc[26]; - { - // reaction 6: 2 H + H2O <=> H2 + H2O - const amrex::Real k_f = 56240000 * exp((-1.25) * logT); - const amrex::Real qf = k_f * ((sc[2] * sc[2]) * sc[7]); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC) * (sc[6] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[2] -= 2.000000 * qdot; - wdot[6] += qdot; - } + // reaction 234: OH + nC3H7 <=> C3H6 + H2O + qf[236] = sc[4] * sc[35]; + qr[236] = sc[7] * sc[34]; - { - // reaction 7: 2 H + CO2 <=> H2 + CO2 - const amrex::Real k_f = 550000000 * exp((-2) * logT); - const amrex::Real qf = k_f * ((sc[2] * sc[2]) * sc[21]); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC) * (sc[6] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[2] -= 2.000000 * qdot; - wdot[6] += qdot; - } + // reaction 235: O2 + nC3H7 <=> C3H6 + HO2 + qf[237] = sc[9] * sc[35]; + qr[237] = sc[5] * sc[34]; - { - // reaction 8: H + OH + M <=> H2O + M - const amrex::Real k_f = 44000000000 * exp((-2) * logT); - const amrex::Real Corr = mixture + (-0.62) * sc[0] + sc[6] + (5.3) * sc[7] + - (0.75) * sc[20] + (2.6) * sc[21]; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[4]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[4] - g_RT[7])) * (refC) * (sc[7]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] -= qdot; - wdot[7] += qdot; - } + // reaction 236: HO2 + nC3H7 <=> C2H5 + CH2O + OH + qf[238] = sc[5] * sc[35]; + qr[238] = sc[4] * sc[17] * sc[26]; - { - // reaction 9: H + O + M <=> OH + M - const amrex::Real k_f = 9428000 * exp((-1) * logT); - const amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (11) * sc[7] + - (0.75) * sc[20] + (2.6) * sc[21]; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[3]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[4])) * (refC) * (sc[4]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] -= qdot; - wdot[4] += qdot; - } + // reaction 237: CH3 + nC3H7 <=> C3H6 + CH4 + qf[239] = sc[14] * sc[35]; + qr[239] = sc[15] * sc[34]; - { - // reaction 10: 2 O + M <=> O2 + M - const amrex::Real k_f = 120000 * exp((-1) * logT); - const amrex::Real Corr = mixture + (-0.17) * sc[0] + (1.4) * sc[6] + - (14.4) * sc[7] + (0.75) * sc[20] + (2.6) * sc[21]; - const amrex::Real qf = Corr * k_f * ((sc[3] * sc[3])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[3] - g_RT[9])) * (refC) * (sc[9]); - const amrex::Real qdot = qf - qr; - wdot[3] -= 2.000000 * qdot; - wdot[9] += qdot; - } + // reaction 238: C4H81 + H <=> C2H4 + C2H5 + qf[240] = sc[2] * sc[36]; + qr[240] = sc[25] * sc[26]; - { - // reaction 38: HCO + M <=> CO + H + M - const amrex::Real k_f = - 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); - const amrex::Real Corr = - mixture + sc[6] + (-1) * sc[7] + (0.75) * sc[20] + (2.6) * sc[21]; - const amrex::Real qf = Corr * k_f * (sc[16]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] + g_RT[16] - g_RT[20])) * - (refCinv) * (sc[2] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[16] -= qdot; - wdot[20] += qdot; - } + // reaction 239: C4H81 + H <=> C3H6 + CH3 + qf[241] = sc[2] * sc[36]; + qr[241] = sc[14] * sc[34]; - { - // reaction 39: HCO + H2O <=> CO + H + H2O - const amrex::Real k_f = - 2244000000000 * exp((-1) * logT - (8554.68331868023) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[16]); - const amrex::Real qr = k_f * exp(-(-g_RT[2] + g_RT[16] - g_RT[20])) * - (refCinv) * (sc[2] * sc[7] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[16] -= qdot; - wdot[20] += qdot; - } + // reaction 240: C4H81 + O <=> HCO + nC3H7 + qf[242] = sc[3] * sc[36]; + qr[242] = sc[16] * sc[35]; - { - // reaction 245: NO + O + M <=> NO2 + M - const amrex::Real k_f = 106000000 * exp((-1.41) * logT); - const amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + - sc[15] + (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real qf = Corr * k_f * (sc[3] * sc[38]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[3] + g_RT[38] - g_RT[39])) * (refC) * (sc[39]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[38] -= qdot; - wdot[39] += qdot; - } + // reaction 241: N + NO <=> N2 + O + qf[243] = sc[37] * sc[38]; + qr[243] = sc[1] * sc[3]; + + // reaction 242: N + O2 <=> NO + O + qf[244] = sc[9] * sc[37]; + qr[244] = sc[3] * sc[38]; + + // reaction 243: N + OH <=> H + NO + qf[245] = sc[4] * sc[37]; + qr[245] = sc[2] * sc[38]; + + // reaction 244: HO2 + NO <=> NO2 + OH + qf[246] = sc[5] * sc[38]; + qr[246] = sc[4] * sc[39]; - { - // reaction 252: NCO + M <=> CO + N + M - const amrex::Real k_f = 310000000 * exp(-(27198.8607867451) * invT); - const amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + - sc[15] + (0.5) * sc[20] + sc[21] + (2) * sc[27]; - const amrex::Real qf = Corr * k_f * (sc[42]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[20] - g_RT[37] + g_RT[42])) * (refCinv) * - (sc[20] * sc[37]); - const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[37] += qdot; - wdot[42] -= qdot; - } + // reaction 246: NO2 + O <=> NO + O2 + qf[247] = sc[3] * sc[39]; + qr[247] = sc[9] * sc[38]; - { - // reaction 0: H + O2 <=> O + OH - const amrex::Real k_f = - 26440000000 * exp((-0.6707) * logT - (8575.31520197823) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[9]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[9])) * (sc[3] * sc[4]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[4] += qdot; - wdot[9] -= qdot; - } + // reaction 247: H + NO2 <=> NO + OH + qf[248] = sc[2] * sc[39]; + qr[248] = sc[4] * sc[38]; - { - // reaction 1: H2 + O <=> H + OH - const amrex::Real k_f = - 0.04589 * exp((2.7) * logT - (3150.13632793755) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[6]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[4] + g_RT[6])) * (sc[2] * sc[4]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[6] -= qdot; - } + // reaction 248: NCO + O <=> CO + NO + qf[249] = sc[3] * sc[42]; + qr[249] = sc[20] * sc[38]; - { - // reaction 2: H2 + OH <=> H + H2O - const amrex::Real k_f = - 173.4 * exp((1.51) * logT - (1726.03316371019) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[6]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[6] - g_RT[7])) * (sc[2] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[6] -= qdot; - wdot[7] += qdot; - } + // reaction 249: NCO + OH <=> CO + H + NO + qf[250] = sc[4] * sc[42]; + qr[250] = sc[2] * sc[20] * sc[38]; - { - // reaction 3: 2 OH <=> H2O + O - const amrex::Real k_f = - 0.03973 * exp((2.4) * logT - (-1061.78716484796) * invT); - const amrex::Real qf = k_f * ((sc[4] * sc[4])); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[4] - g_RT[7])) * (sc[3] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= 2.000000 * qdot; - wdot[7] += qdot; - } + // reaction 250: N + NCO <=> CO + N2 + qf[251] = sc[37] * sc[42]; + qr[251] = sc[1] * sc[20]; - { - // reaction 12: H2 + O2 <=> H + HO2 - const amrex::Real k_f = - 0.5916 * exp((2.433) * logT - (26923.0980538841) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] - g_RT[5] + g_RT[6] + g_RT[9])) * (sc[2] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[5] += qdot; - wdot[6] -= qdot; - wdot[9] -= qdot; - } + // reaction 251: NCO + O2 <=> CO2 + NO + qf[252] = sc[9] * sc[42]; + qr[252] = sc[21] * sc[38]; - { - // reaction 14: H + HO2 <=> H2O + O - const amrex::Real k_f = 3970000 * exp(-(337.658382754967) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[5]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[5] - g_RT[7])) * (sc[3] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[5] -= qdot; - wdot[7] += qdot; - } + // reaction 253: NCO + NO <=> CO2 + N2 + qf[253] = sc[38] * sc[42]; + qr[253] = sc[1] * sc[21]; - { - // reaction 15: H + HO2 <=> 2 OH - const amrex::Real k_f = 74850000 * exp(-(148.448916412392) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[5]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - 2.000000 * g_RT[4] + g_RT[5])) * ((sc[4] * sc[4])); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += 2.000000 * qdot; - wdot[5] -= qdot; - } + // reaction 254: C + NO <=> CO + N + qf[254] = sc[10] * sc[38]; + qr[254] = sc[20] * sc[37]; - { - // reaction 16: HO2 + O <=> O2 + OH - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[3] * sc[5]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[5] - g_RT[9])) * (sc[4] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[9] += qdot; - } + // reaction 255: CH + NO <=> H + NCO + qf[255] = sc[11] * sc[38]; + qr[255] = sc[2] * sc[42]; - { - // reaction 17: 2 HO2 <=> H2O2 + O2 - const amrex::Real k_f = 130000 * exp(-(-820.243165261693) * invT); - const amrex::Real qf = k_f * ((sc[5] * sc[5])); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[5] - g_RT[8] - g_RT[9])) * (sc[8] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[5] -= 2.000000 * qdot; - wdot[8] += qdot; - wdot[9] += qdot; - } + // reaction 256: CH + NO <=> HCO + N + qf[256] = sc[11] * sc[38]; + qr[256] = sc[16] * sc[37]; - { - // reaction 18: 2 HO2 <=> H2O2 + O2 - const amrex::Real k_f = 365800000 * exp(-(6038.59998965664) * invT); - const amrex::Real qf = k_f * ((sc[5] * sc[5])); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[5] - g_RT[8] - g_RT[9])) * (sc[8] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[5] -= 2.000000 * qdot; - wdot[8] += qdot; - wdot[9] += qdot; - } + // reaction 257: CH2 + NO <=> H + HNCO + qf[257] = sc[12] * sc[38]; + qr[257] = sc[2] * sc[41]; - { - // reaction 19: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = - 1410000000000 * exp((-1.76) * logT - (30.1929999482832) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[5]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])) * (sc[7] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - } + // reaction 258: CH2 + NO <=> H + HCNO + qf[258] = sc[12] * sc[38]; + qr[258] = sc[2] * sc[40]; - { - // reaction 20: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = - 1.12e+79 * exp((-22.3) * logT - (13536.528310147) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[5]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])) * (sc[7] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - } + // reaction 259: CH2* + NO <=> H + HNCO + qf[259] = sc[13] * sc[38]; + qr[259] = sc[2] * sc[41]; - { - // reaction 21: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = - 5.37e+64 * exp((-16.72) * logT - (16555.8283049753) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[5]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])) * (sc[7] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - } + // reaction 260: CH2* + NO <=> H + HCNO + qf[260] = sc[13] * sc[38]; + qr[260] = sc[2] * sc[40]; - { - // reaction 22: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = - 2510000 * exp((2) * logT - (20128.6666321888) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[5]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])) * (sc[7] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - } + // reaction 261: HNCO + O <=> NCO + OH + qf[261] = sc[3] * sc[41]; + qr[261] = sc[4] * sc[42]; - { - // reaction 23: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = - 1e+130 * exp((-40) * logT - (17511.9399700042) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[5]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])) * (sc[7] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - } + // reaction 262: H + HNCO <=> H2 + NCO + qf[262] = sc[2] * sc[41]; + qr[262] = sc[6] * sc[42]; + + // reaction 263: HNCO + OH <=> H2O + NCO + qf[263] = sc[4] * sc[41]; + qr[263] = sc[7] * sc[42]; + + // reaction 264: H + HCNO <=> H + HNCO + qf[264] = sc[2] * sc[40]; + qr[264] = sc[2] * sc[41]; - { - // reaction 24: H + H2O2 <=> H2 + HO2 - const amrex::Real k_f = 6.05 * exp((2) * logT - (2616.72666218454) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[8]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[6] + g_RT[8])) * (sc[5] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[8] -= qdot; - } + // reaction 265: HCCO + NO <=> CO + HCNO + qf[265] = sc[28] * sc[38]; + qr[265] = sc[20] * sc[40]; - { - // reaction 25: H + H2O2 <=> H2O + OH - const amrex::Real k_f = 24100000 * exp(-(1997.77016324474) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[8]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[8])) * (sc[4] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[7] += qdot; - wdot[8] -= qdot; - } + // reaction 266: CO2 + N <=> CO + NO + qf[266] = sc[21] * sc[37]; + qr[266] = sc[20] * sc[38]; - { - // reaction 26: H2O2 + O <=> HO2 + OH - const amrex::Real k_f = 9.63 * exp((2) * logT - (1997.77016324474) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[8]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[5] + g_RT[8])) * (sc[4] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[5] += qdot; - wdot[8] -= qdot; - } + // reaction 267: CH3 + NO2 <=> CH3O + NO + qf[267] = sc[14] * sc[39]; + qr[267] = sc[18] * sc[38]; - { - // reaction 27: H2O2 + OH <=> H2O + HO2 - const amrex::Real k_f = 2000000 * exp(-(214.873516298615) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[8]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[8])) * (sc[5] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[7] += qdot; - wdot[8] -= qdot; - } + // reaction 268: CH3O2 + NO <=> CH3O + NO2 + qf[268] = sc[38] * sc[43]; + qr[268] = sc[18] * sc[39]; - { - // reaction 28: H2O2 + OH <=> H2O + HO2 - const amrex::Real k_f = - 2.67e+35 * exp((-7) * logT - (18920.9466342575) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[8]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[8])) * (sc[5] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[7] += qdot; - wdot[8] -= qdot; + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 44; ++i) { + mixture += sc[i]; } - { - // reaction 30: CO + OH <=> CO2 + H - const amrex::Real k_f = - 0.07046 * exp((2.053) * logT - (-178.979071526765) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[20] - g_RT[21])) * (sc[2] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[20] -= qdot; - wdot[21] += qdot; - } + // compute the Gibbs free energy + amrex::Real g_RT[44]; + gibbs(g_RT, T); - { - // reaction 31: CO + OH <=> CO2 + H - const amrex::Real k_f = - 5757000 * exp((-0.664) * logT - (166.98238621398) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[20] - g_RT[21])) * (sc[2] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[20] -= qdot; - wdot[21] += qdot; - } + // reference concentration: P_atm / (RT) in inverse mol/m^3 + amrex::Real refC = 101325 / 8.31446 * invT; + amrex::Real refCinv = 1 / refC; - { - // reaction 32: CO + O2 <=> CO2 + O - const amrex::Real k_f = 1119000 * exp(-(24003.4349588851) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[20] - g_RT[21])) * (sc[3] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[9] -= qdot; - wdot[20] -= qdot; - wdot[21] += qdot; - } + // Evaluate the kfs + amrex::Real k_f, Corr; + amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; + + // reaction 0: H + O2 <=> O + OH + k_f = 26440000000 * exp((-0.6707) * logT - (8575.31520197823) * invT); + qf[38] *= k_f; + qr[38] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[9])); + // reaction 1: H2 + O <=> H + OH + k_f = 0.04589 * exp((2.7) * logT - (3150.13632793755) * invT); + qf[39] *= k_f; + qr[39] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[4] + g_RT[6])); + // reaction 2: H2 + OH <=> H + H2O + k_f = 173.4 * exp((1.51) * logT - (1726.03316371019) * invT); + qf[40] *= k_f; + qr[40] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[6] - g_RT[7])); + // reaction 3: 2 OH <=> H2O + O + k_f = 0.03973 * exp((2.4) * logT - (-1061.78716484796) * invT); + qf[41] *= k_f; + qr[41] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[4] - g_RT[7])); + // reaction 4: 2 H + M <=> H2 + M + k_f = 1780000 * exp((-1) * logT); + Corr = + mixture + (-0.37) * sc[0] + (-1) * sc[6] + (-1) * sc[7] + (-1) * sc[21]; + qf[27] *= Corr * k_f; + qr[27] *= Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC); + // reaction 5: 2 H + H2 <=> H2 + H2 + k_f = 90000 * exp((-0.6) * logT); + qf[28] *= k_f; + qr[28] *= k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC); + // reaction 6: 2 H + H2O <=> H2 + H2O + k_f = 56240000 * exp((-1.25) * logT); + qf[29] *= k_f; + qr[29] *= k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC); + // reaction 7: 2 H + CO2 <=> H2 + CO2 + k_f = 550000000 * exp((-2) * logT); + qf[30] *= k_f; + qr[30] *= k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC); + // reaction 8: H + OH + M <=> H2O + M + k_f = 44000000000 * exp((-2) * logT); + Corr = mixture + (-0.62) * sc[0] + sc[6] + (5.3) * sc[7] + (0.75) * sc[20] + + (2.6) * sc[21]; + qf[31] *= Corr * k_f; + qr[31] *= Corr * k_f * exp(-(g_RT[2] + g_RT[4] - g_RT[7])) * (refC); + // reaction 9: H + O + M <=> OH + M + k_f = 9428000 * exp((-1) * logT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (11) * sc[7] + (0.75) * sc[20] + + (2.6) * sc[21]; + qf[32] *= Corr * k_f; + qr[32] *= Corr * k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[4])) * (refC); + // reaction 10: 2 O + M <=> O2 + M + k_f = 120000 * exp((-1) * logT); + Corr = mixture + (-0.17) * sc[0] + (1.4) * sc[6] + (14.4) * sc[7] + + (0.75) * sc[20] + (2.6) * sc[21]; + qf[33] *= Corr * k_f; + qr[33] *= Corr * k_f * exp(-(2.000000 * g_RT[3] - g_RT[9])) * (refC); + // reaction 11: H + O2 (+M) <=> HO2 (+M) + k_f = 5116000 * exp((0.44) * logT); + Corr = mixture + (-0.6) * sc[0] + (10.89) * sc[7] + (-0.15) * sc[9] + + (0.0900000000000001) * sc[20] + (1.18) * sc[21]; + redP = Corr / k_f * 63280000 * exp(-1.4 * logT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10((0.5) * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + 0.0); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[0] *= Corr * k_f; + qr[0] *= Corr * k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[9])) * (refC); + // reaction 12: H2 + O2 <=> H + HO2 + k_f = 0.5916 * exp((2.433) * logT - (26923.0980538841) * invT); + qf[42] *= k_f; + qr[42] *= k_f * exp(-(-g_RT[2] - g_RT[5] + g_RT[6] + g_RT[9])); + // reaction 13: 2 OH (+M) <=> H2O2 (+M) + k_f = 111000000 * exp((-0.37) * logT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + (0.75) * sc[20] + + (2.6) * sc[21]; + redP = Corr / k_f * 201000 * exp(-0.584 * logT - (-1153.87581469022) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2654) * exp(-T * 0.0106382978723404) + + 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[1] *= Corr * k_f; + qr[1] *= Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[8])) * (refC); + // reaction 14: H + HO2 <=> H2O + O + k_f = 3970000 * exp(-(337.658382754967) * invT); + qf[43] *= k_f; + qr[43] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[5] - g_RT[7])); + // reaction 15: H + HO2 <=> 2 OH + k_f = 74850000 * exp(-(148.448916412392) * invT); + qf[44] *= k_f; + qr[44] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[4] + g_RT[5])); + // reaction 16: HO2 + O <=> O2 + OH + k_f = 40000000; + qf[45] *= k_f; + qr[45] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[5] - g_RT[9])); + // reaction 17: 2 HO2 <=> H2O2 + O2 + k_f = 130000 * exp(-(-820.243165261693) * invT); + qf[46] *= k_f; + qr[46] *= k_f * exp(-(2.000000 * g_RT[5] - g_RT[8] - g_RT[9])); + // reaction 18: 2 HO2 <=> H2O2 + O2 + k_f = 365800000 * exp(-(6038.59998965664) * invT); + qf[47] *= k_f; + qr[47] *= k_f * exp(-(2.000000 * g_RT[5] - g_RT[8] - g_RT[9])); + // reaction 19: HO2 + OH <=> H2O + O2 + k_f = 1410000000000 * exp((-1.76) * logT - (30.1929999482832) * invT); + qf[48] *= k_f; + qr[48] *= k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])); + // reaction 20: HO2 + OH <=> H2O + O2 + k_f = 1.12e+79 * exp((-22.3) * logT - (13536.528310147) * invT); + qf[49] *= k_f; + qr[49] *= k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])); + // reaction 21: HO2 + OH <=> H2O + O2 + k_f = 5.37e+64 * exp((-16.72) * logT - (16555.8283049753) * invT); + qf[50] *= k_f; + qr[50] *= k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])); + // reaction 22: HO2 + OH <=> H2O + O2 + k_f = 2510000 * exp((2) * logT - (20128.6666321888) * invT); + qf[51] *= k_f; + qr[51] *= k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])); + // reaction 23: HO2 + OH <=> H2O + O2 + k_f = 1e+130 * exp((-40) * logT - (17511.9399700042) * invT); + qf[52] *= k_f; + qr[52] *= k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])); + // reaction 24: H + H2O2 <=> H2 + HO2 + k_f = 6.05 * exp((2) * logT - (2616.72666218454) * invT); + qf[53] *= k_f; + qr[53] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[6] + g_RT[8])); + // reaction 25: H + H2O2 <=> H2O + OH + k_f = 24100000 * exp(-(1997.77016324474) * invT); + qf[54] *= k_f; + qr[54] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[8])); + // reaction 26: H2O2 + O <=> HO2 + OH + k_f = 9.63 * exp((2) * logT - (1997.77016324474) * invT); + qf[55] *= k_f; + qr[55] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[5] + g_RT[8])); + // reaction 27: H2O2 + OH <=> H2O + HO2 + k_f = 2000000 * exp(-(214.873516298615) * invT); + qf[56] *= k_f; + qr[56] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[8])); + // reaction 28: H2O2 + OH <=> H2O + HO2 + k_f = 2.67e+35 * exp((-7) * logT - (18920.9466342575) * invT); + qf[57] *= k_f; + qr[57] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[8])); + // reaction 29: CO + O (+M) <=> CO2 (+M) + k_f = 13620 * exp(-(1199.66853127845) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (11) * sc[7] + (0.75) * sc[20] + + (2.6) * sc[21]; + redP = + Corr / k_f * 1173000000000 * exp(-2.79 * logT - (2108.98104638758) * invT); + Corr = redP / (1. + redP); + qf[25] *= Corr * k_f; + qr[25] *= Corr * k_f * exp(-(g_RT[3] + g_RT[20] - g_RT[21])) * (refC); + // reaction 30: CO + OH <=> CO2 + H + k_f = 0.07046 * exp((2.053) * logT - (-178.979071526765) * invT); + qf[58] *= k_f; + qr[58] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[20] - g_RT[21])); + // reaction 31: CO + OH <=> CO2 + H + k_f = 5757000 * exp((-0.664) * logT - (166.98238621398) * invT); + qf[59] *= k_f; + qr[59] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[20] - g_RT[21])); + // reaction 32: CO + O2 <=> CO2 + O + k_f = 1119000 * exp(-(24003.4349588851) * invT); + qf[60] *= k_f; + qr[60] *= k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[20] - g_RT[21])); + // reaction 33: CO + HO2 <=> CO2 + OH + k_f = 0.157 * exp((2.18) * logT - (9029.02038003442) * invT); + qf[61] *= k_f; + qr[61] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[20] - g_RT[21])); + // reaction 34: H + HCO <=> CO + H2 + k_f = 120000000; + qf[62] *= k_f; + qr[62] *= k_f * exp(-(g_RT[2] - g_RT[6] + g_RT[16] - g_RT[20])); + // reaction 35: HCO + O <=> CO + OH + k_f = 30000000; + qf[63] *= k_f; + qr[63] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[16] - g_RT[20])); + // reaction 36: HCO + O <=> CO2 + H + k_f = 30000000; + qf[64] *= k_f; + qr[64] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[16] - g_RT[21])); + // reaction 37: HCO + OH <=> CO + H2O + k_f = 30200000; + qf[65] *= k_f; + qr[65] *= k_f * exp(-(g_RT[4] - g_RT[7] + g_RT[16] - g_RT[20])); + // reaction 38: HCO + M <=> CO + H + M + k_f = 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); + Corr = mixture + sc[6] + (-1) * sc[7] + (0.75) * sc[20] + (2.6) * sc[21]; + qf[34] *= Corr * k_f; + qr[34] *= Corr * k_f * exp(-(-g_RT[2] + g_RT[16] - g_RT[20])) * (refCinv); + // reaction 39: HCO + H2O <=> CO + H + H2O + k_f = 2244000000000 * exp((-1) * logT - (8554.68331868023) * invT); + qf[35] *= k_f; + qr[35] *= k_f * exp(-(-g_RT[2] + g_RT[16] - g_RT[20])) * (refCinv); + // reaction 40: HCO + O2 <=> CO + HO2 + k_f = 12040 * exp((0.807) * logT - (-365.838516040031) * invT); + qf[66] *= k_f; + qr[66] *= k_f * exp(-(-g_RT[5] + g_RT[9] + g_RT[16] - g_RT[20])); + // reaction 41: CO + H2 (+M) <=> CH2O (+M) + k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = Corr / k_f * 5.07e+15 * exp(-3.42 * logT - (42446.3257606281) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.0679999999999999) * exp(-T * 0.0050761421319797) + + 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[2] *= Corr * k_f; + qr[2] *= Corr * k_f * exp(-(g_RT[6] - g_RT[17] + g_RT[20])) * (refC); + // reaction 42: C + OH <=> CO + H + k_f = 50000000; + qf[67] *= k_f; + qr[67] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[10] - g_RT[20])); + // reaction 43: C + O2 <=> CO + O + k_f = 58000000 * exp(-(289.852799503519) * invT); + qf[68] *= k_f; + qr[68] *= k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[10] - g_RT[20])); + // reaction 44: CH + H <=> C + H2 + k_f = 110000000; + qf[69] *= k_f; + qr[69] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[10] + g_RT[11])); + // reaction 45: CH + O <=> CO + H + k_f = 57000000; + qf[70] *= k_f; + qr[70] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[11] - g_RT[20])); + // reaction 46: CH + OH <=> H + HCO + k_f = 30000000; + qf[71] *= k_f; + qr[71] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[11] - g_RT[16])); + // reaction 47: CH + H2 <=> CH2 + H + k_f = 110.7 * exp((1.79) * logT - (840.371831893882) * invT); + qf[72] *= k_f; + qr[72] *= k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[11] - g_RT[12])); + // reaction 48: CH + H2O <=> CH2O + H + k_f = 5710000 * exp(-(-379.928582682563) * invT); + qf[73] *= k_f; + qr[73] *= k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[11] - g_RT[17])); + // reaction 49: CH + O2 <=> HCO + O + k_f = 33000000; + qf[74] *= k_f; + qr[74] *= k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[11] - g_RT[16])); + // reaction 50: CH + CO (+M) <=> HCCO (+M) + k_f = 50000000; + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = Corr / k_f * 2.69e+16 * exp(-3.74 * logT - (974.227464997937) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4243) * exp(-T * 0.00421940928270042) + + 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[3] *= Corr * k_f; + qr[3] *= Corr * k_f * exp(-(g_RT[11] + g_RT[20] - g_RT[28])) * (refC); + // reaction 51: CH + CO2 <=> CO + HCO + k_f = 3400000 * exp(-(347.219499405257) * invT); + qf[75] *= k_f; + qr[75] *= k_f * exp(-(g_RT[11] - g_RT[16] - g_RT[20] + g_RT[21])); + // reaction 52: H + HCO (+M) <=> CH2O (+M) + k_f = 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = + Corr / k_f * 1350000000000 * exp(-2.57 * logT - (717.083748771726) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2176) * exp(-T * 0.003690036900369) + + 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[4] *= Corr * k_f; + qr[4] *= Corr * k_f * exp(-(g_RT[2] + g_RT[16] - g_RT[17])) * (refC); + // reaction 53: CH2 + H (+M) <=> CH3 (+M) + k_f = 25000000000 * exp((-0.8) * logT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = Corr / k_f * 3.2e+15 * exp(-3.14 * logT - (618.956498939805) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.32) * exp(-T * 0.0128205128205128) + + 0.68 * exp(-T * 0.00050125313283208) + exp(-5590 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[5] *= Corr * k_f; + qr[5] *= Corr * k_f * exp(-(g_RT[2] + g_RT[12] - g_RT[14])) * (refC); + // reaction 54: CH2 + O <=> H + HCO + k_f = 80000000; + qf[76] *= k_f; + qr[76] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[16])); + // reaction 55: CH2 + OH <=> CH2O + H + k_f = 20000000; + qf[77] *= k_f; + qr[77] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[12] - g_RT[17])); + // reaction 56: CH2 + OH <=> CH + H2O + k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); + qf[78] *= k_f; + qr[78] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[11] + g_RT[12])); + // reaction 57: CH2 + H2 <=> CH3 + H + k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); + qf[79] *= k_f; + qr[79] *= k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[12] - g_RT[14])); + // reaction 58: CH2 + O2 <=> HCO + OH + k_f = 10600000 * exp(-(754.82499870708) * invT); + qf[80] *= k_f; + qr[80] *= k_f * exp(-(-g_RT[4] + g_RT[9] + g_RT[12] - g_RT[16])); + // reaction 59: CH2 + O2 <=> CO2 + 2 H + k_f = 2640000 * exp(-(754.82499870708) * invT); + qf[81] *= k_f; + qr[81] *= k_f * exp(-(-2.000000 * g_RT[2] + g_RT[9] + g_RT[12] - g_RT[21])) * + (refCinv); + // reaction 60: CH2 + HO2 <=> CH2O + OH + k_f = 20000000; + qf[82] *= k_f; + qr[82] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[12] - g_RT[17])); + // reaction 61: CH2 + CO (+M) <=> CH2CO (+M) + k_f = 810000 * exp((0.5) * logT - (2269.50716277929) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.32224388449) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4093) * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[6] *= Corr * k_f; + qr[6] *= Corr * k_f * exp(-(g_RT[12] + g_RT[20] - g_RT[29])) * (refC); + // reaction 62: CH + CH2 <=> C2H2 + H + k_f = 40000000; + qf[83] *= k_f; + qr[83] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[12] - g_RT[22])); + // reaction 63: 2 CH2 <=> C2H2 + H2 + k_f = 32000000; + qf[84] *= k_f; + qr[84] *= k_f * exp(-(-g_RT[6] + 2.000000 * g_RT[12] - g_RT[22])); + // reaction 64: CH2* + N2 <=> CH2 + N2 + k_f = 15000000 * exp(-(301.929999482832) * invT); + qf[85] *= k_f; + qr[85] *= k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[12] + g_RT[13])); + // reaction 65: AR + CH2* <=> AR + CH2 + k_f = 9000000 * exp(-(301.929999482832) * invT); + qf[86] *= k_f; + qr[86] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[12] + g_RT[13])); + // reaction 66: CH2* + H <=> CH + H2 + k_f = 30000000; + qf[87] *= k_f; + qr[87] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[11] + g_RT[13])); + // reaction 67: CH2* + O <=> CO + H2 + k_f = 15000000; + qf[88] *= k_f; + qr[88] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[13] - g_RT[20])); + // reaction 68: CH2* + O <=> H + HCO + k_f = 15000000; + qf[89] *= k_f; + qr[89] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[13] - g_RT[16])); + // reaction 69: CH2* + OH <=> CH2O + H + k_f = 30000000; + qf[90] *= k_f; + qr[90] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[13] - g_RT[17])); + // reaction 70: CH2* + H2 <=> CH3 + H + k_f = 70000000; + qf[91] *= k_f; + qr[91] *= k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[13] - g_RT[14])); + // reaction 71: CH2* + O2 <=> CO + H + OH + k_f = 28000000; + qf[92] *= k_f; + qr[92] *= k_f * exp(-(-g_RT[2] - g_RT[4] + g_RT[9] + g_RT[13] - g_RT[20])) * + (refCinv); + // reaction 72: CH2* + O2 <=> CO + H2O + k_f = 12000000; + qf[93] *= k_f; + qr[93] *= k_f * exp(-(-g_RT[7] + g_RT[9] + g_RT[13] - g_RT[20])); + // reaction 73: CH2* + H2O (+M) <=> CH3OH (+M) + k_f = 20000000; + Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + sc[21] + + (2) * sc[27]; + redP = Corr / k_f * 2.7e+26 * exp(-6.3 * logT - (1559.97166399463) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.8493) * exp(-T * 0.00746268656716418) + + 0.1507 * exp(-T * 0.000419639110365086) + exp(-7265 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[7] *= Corr * k_f; + qr[7] *= Corr * k_f * exp(-(g_RT[7] + g_RT[13] - g_RT[19])) * (refC); + // reaction 74: CH2* + H2O <=> CH2 + H2O + k_f = 30000000; + qf[94] *= k_f; + qr[94] *= k_f * exp(-(g_RT[7] - g_RT[7] - g_RT[12] + g_RT[13])); + // reaction 75: CH2* + CO <=> CH2 + CO + k_f = 9000000; + qf[95] *= k_f; + qr[95] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[20] - g_RT[20])); + // reaction 76: CH2* + CO2 <=> CH2 + CO2 + k_f = 7000000; + qf[96] *= k_f; + qr[96] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[21] - g_RT[21])); + // reaction 77: CH2* + CO2 <=> CH2O + CO + k_f = 14000000; + qf[97] *= k_f; + qr[97] *= k_f * exp(-(g_RT[13] - g_RT[17] - g_RT[20] + g_RT[21])); + // reaction 78: CH2O + H (+M) <=> CH3O (+M) + k_f = 540000 * exp((0.454) * logT - (1308.36333109227) * invT); + Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + sc[21] + + (2) * sc[27]; + redP = Corr / k_f * 2.2e+18 * exp(-4.8 * logT - (2797.88466187424) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.242) * exp(-T * 0.0106382978723404) + + 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[8] *= Corr * k_f; + qr[8] *= Corr * k_f * exp(-(g_RT[2] + g_RT[17] - g_RT[18])) * (refC); + // reaction 79: CH2O + H <=> H2 + HCO + k_f = 23000 * exp((1.05) * logT - (1648.03458051046) * invT); + qf[98] *= k_f; + qr[98] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[16] + g_RT[17])); + // reaction 80: CH2O + O <=> HCO + OH + k_f = 39000000 * exp(-(1781.38699694871) * invT); + qf[99] *= k_f; + qr[99] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[16] + g_RT[17])); + // reaction 81: CH2O + OH <=> H2O + HCO + k_f = 3430 * exp((1.18) * logT - (-224.93784961471) * invT); + qf[100] *= k_f; + qr[100] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[16] + g_RT[17])); + // reaction 82: CH2O + O2 <=> HCO + HO2 + k_f = 100000000 * exp(-(20128.6666321888) * invT); + qf[101] *= k_f; + qr[101] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[16] + g_RT[17])); + // reaction 83: CH2O + HO2 <=> H2O2 + HCO + k_f = 1000000 * exp(-(4025.73332643776) * invT); + qf[102] *= k_f; + qr[102] *= k_f * exp(-(g_RT[5] - g_RT[8] - g_RT[16] + g_RT[17])); + // reaction 84: CH + CH2O <=> CH2CO + H + k_f = 94600000 * exp(-(-259.156582889431) * invT); + qf[103] *= k_f; + qr[103] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[17] - g_RT[29])); + // reaction 85: CH3 + H (+M) <=> CH4 (+M) + k_f = 12700000000 * exp((-0.63) * logT - (192.731983003208) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = Corr / k_f * 2.477e+21 * exp(-4.76 * logT - (1227.84866456352) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.217) * exp(-T * 0.0135135135135135) + + 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[9] *= Corr * k_f; + qr[9] *= Corr * k_f * exp(-(g_RT[2] + g_RT[14] - g_RT[15])) * (refC); + // reaction 86: CH3 + O <=> CH2O + H + k_f = 84300000; + qf[104] *= k_f; + qr[104] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[14] - g_RT[17])); + // reaction 87: CH3 + OH (+M) <=> CH3OH (+M) + k_f = 63000000; + Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + sc[21] + + (2) * sc[27]; + redP = Corr / k_f * 2.7e+26 * exp(-6.3 * logT - (1559.97166399463) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.7895) * exp(-T * 0.0119760479041916) + + 0.2105 * exp(-T * 0.000185253797702853) + exp(-8370 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[10] *= Corr * k_f; + qr[10] *= Corr * k_f * exp(-(g_RT[4] + g_RT[14] - g_RT[19])) * (refC); + // reaction 88: CH3 + OH <=> CH2 + H2O + k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); + qf[105] *= k_f; + qr[105] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[12] + g_RT[14])); + // reaction 89: CH3 + OH <=> CH2* + H2O + k_f = 25010000; + qf[106] *= k_f; + qr[106] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[13] + g_RT[14])); + // reaction 90: CH3 + O2 <=> CH3O + O + k_f = 30830000 * exp(-(14492.6399751759) * invT); + qf[107] *= k_f; + qr[107] *= k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[14] - g_RT[18])); + // reaction 91: CH3 + O2 <=> CH2O + OH + k_f = 36000 * exp(-(4498.75699229419) * invT); + qf[108] *= k_f; + qr[108] *= k_f * exp(-(-g_RT[4] + g_RT[9] + g_RT[14] - g_RT[17])); + // reaction 92: CH3 + HO2 <=> CH4 + O2 + k_f = 1000000; + qf[109] *= k_f; + qr[109] *= k_f * exp(-(g_RT[5] - g_RT[9] + g_RT[14] - g_RT[15])); + // reaction 93: CH3 + HO2 <=> CH3O + OH + k_f = 13400000; + qf[110] *= k_f; + qr[110] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[14] - g_RT[18])); + // reaction 94: CH3 + H2O2 <=> CH4 + HO2 + k_f = 0.0245 * exp((2.47) * logT - (2606.66232886845) * invT); + qf[111] *= k_f; + qr[111] *= k_f * exp(-(-g_RT[5] + g_RT[8] + g_RT[14] - g_RT[15])); + // reaction 95: C + CH3 <=> C2H2 + H + k_f = 50000000; + qf[112] *= k_f; + qr[112] *= k_f * exp(-(-g_RT[2] + g_RT[10] + g_RT[14] - g_RT[22])); + // reaction 96: CH + CH3 <=> C2H3 + H + k_f = 30000000; + qf[113] *= k_f; + qr[113] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[14] - g_RT[24])); + // reaction 97: CH3 + HCO <=> CH4 + CO + k_f = 8480000; + qf[114] *= k_f; + qr[114] *= k_f * exp(-(g_RT[14] - g_RT[15] + g_RT[16] - g_RT[20])); + // reaction 98: CH2O + CH3 <=> CH4 + HCO + k_f = 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); + qf[115] *= k_f; + qr[115] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[16] + g_RT[17])); + // reaction 99: CH2 + CH3 <=> C2H4 + H + k_f = 40000000; + qf[116] *= k_f; + qr[116] *= k_f * exp(-(-g_RT[2] + g_RT[12] + g_RT[14] - g_RT[25])); + // reaction 100: CH2* + CH3 <=> C2H4 + H + k_f = 12000000 * exp(-(-286.83349950869) * invT); + qf[117] *= k_f; + qr[117] *= k_f * exp(-(-g_RT[2] + g_RT[13] + g_RT[14] - g_RT[25])); + // reaction 101: 2 CH3 (+M) <=> C2H6 (+M) + k_f = 21200000000 * exp((-0.97) * logT - (311.994332798926) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = Corr / k_f * 1.77e+38 * exp(-9.67 * logT - (3130.00766130536) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4675) * exp(-T * 0.00662251655629139) + + 0.5325 * exp(-T * 0.000963391136801541) + exp(-4970 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[11] *= Corr * k_f; + qr[11] *= Corr * k_f * exp(-(2.000000 * g_RT[14] - g_RT[27])) * (refC); + // reaction 102: 2 CH3 <=> C2H5 + H + k_f = 4990000 * exp((0.1) * logT - (5334.09665753003) * invT); + qf[118] *= k_f; + qr[118] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[14] - g_RT[26])); + // reaction 103: CH3 + HCCO <=> C2H4 + CO + k_f = 50000000; + qf[119] *= k_f; + qr[119] *= k_f * exp(-(g_RT[14] - g_RT[20] - g_RT[25] + g_RT[28])); + // reaction 104: CH3O + H (+M) <=> CH3OH (+M) + k_f = 50000000; + Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + sc[21] + + (2) * sc[27]; + redP = Corr / k_f * 8.6e+16 * exp(-4 * logT - (1522.23041405928) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.1098) * exp(-T * 0.00694444444444444) + + 0.8902 * exp(-T * 0.000352360817477097) + exp(-45569 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[12] *= Corr * k_f; + qr[12] *= Corr * k_f * exp(-(g_RT[2] + g_RT[18] - g_RT[19])) * (refC); + // reaction 105: CH3O + H <=> CH2O + H2 + k_f = 20000000; + qf[120] *= k_f; + qr[120] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[17] + g_RT[18])); + // reaction 106: CH3O + H <=> CH3 + OH + k_f = 32000000; + qf[121] *= k_f; + qr[121] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[14] + g_RT[18])); + // reaction 107: CH3O + H <=> CH2* + H2O + k_f = 16000000; + qf[122] *= k_f; + qr[122] *= k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[13] + g_RT[18])); + // reaction 108: CH3O + O <=> CH2O + OH + k_f = 10000000; + qf[123] *= k_f; + qr[123] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[17] + g_RT[18])); + // reaction 109: CH3O + OH <=> CH2O + H2O + k_f = 5000000; + qf[124] *= k_f; + qr[124] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[17] + g_RT[18])); + // reaction 110: CH3O + O2 <=> CH2O + HO2 + k_f = 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); + qf[125] *= k_f; + qr[125] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[17] + g_RT[18])); + // reaction 111: CH4 + H <=> CH3 + H2 + k_f = 660 * exp((1.62) * logT - (5454.86865732316) * invT); + qf[126] *= k_f; + qr[126] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[14] + g_RT[15])); + // reaction 112: CH4 + O <=> CH3 + OH + k_f = 1020 * exp((1.5) * logT - (4327.66332592059) * invT); + qf[127] *= k_f; + qr[127] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[14] + g_RT[15])); + // reaction 113: CH4 + OH <=> CH3 + H2O + k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); + qf[128] *= k_f; + qr[128] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[14] + g_RT[15])); + // reaction 114: CH + CH4 <=> C2H4 + H + k_f = 60000000; + qf[129] *= k_f; + qr[129] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[15] - g_RT[25])); + // reaction 115: CH2 + CH4 <=> 2 CH3 + k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); + qf[130] *= k_f; + qr[130] *= k_f * exp(-(g_RT[12] - 2.000000 * g_RT[14] + g_RT[15])); + // reaction 116: CH2* + CH4 <=> 2 CH3 + k_f = 16000000 * exp(-(-286.83349950869) * invT); + qf[131] *= k_f; + qr[131] *= k_f * exp(-(g_RT[13] - 2.000000 * g_RT[14] + g_RT[15])); + // reaction 117: CH3OH + H <=> CH3O + H2 + k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); + qf[132] *= k_f; + qr[132] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[18] + g_RT[19])); + // reaction 118: CH3OH + O <=> CH3O + OH + k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); + qf[133] *= k_f; + qr[133] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[18] + g_RT[19])); + // reaction 119: CH3OH + OH <=> CH3O + H2O + k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); + qf[134] *= k_f; + qr[134] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[18] + g_RT[19])); + // reaction 120: CH3 + CH3OH <=> CH3O + CH4 + k_f = 10 * exp((1.5) * logT - (5001.97365809891) * invT); + qf[135] *= k_f; + qr[135] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[18] + g_RT[19])); + // reaction 121: H + HCCO <=> CH2* + CO + k_f = 100000000; + qf[136] *= k_f; + qr[136] *= k_f * exp(-(g_RT[2] - g_RT[13] - g_RT[20] + g_RT[28])); + // reaction 122: HCCO + O <=> 2 CO + H + k_f = 100000000; + qf[137] *= k_f; + qr[137] *= k_f * exp(-(-g_RT[2] + g_RT[3] - 2.000000 * g_RT[20] + g_RT[28])) * + (refCinv); + // reaction 123: HCCO + O2 <=> 2 CO + OH + k_f = 1600000 * exp(-(429.747032597231) * invT); + qf[138] *= k_f; + qr[138] *= k_f * exp(-(-g_RT[4] + g_RT[9] - 2.000000 * g_RT[20] + g_RT[28])) * + (refCinv); + // reaction 124: CH + HCCO <=> C2H2 + CO + k_f = 50000000; + qf[139] *= k_f; + qr[139] *= k_f * exp(-(g_RT[11] - g_RT[20] - g_RT[22] + g_RT[28])); + // reaction 125: CH2 + HCCO <=> C2H3 + CO + k_f = 30000000; + qf[140] *= k_f; + qr[140] *= k_f * exp(-(g_RT[12] - g_RT[20] - g_RT[24] + g_RT[28])); + // reaction 126: 2 HCCO <=> C2H2 + 2 CO + k_f = 10000000; + qf[141] *= k_f; + qr[141] *= k_f * + exp(-(-2.000000 * g_RT[20] - g_RT[22] + 2.000000 * g_RT[28])) * + (refCinv); + // reaction 127: C2H2 (+M) <=> H2CC (+M) + k_f = 800000000000000 * exp((-0.52) * logT - (25538.2457895895) * invT); + Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + sc[21] + + (1.5) * sc[22] + (1.5) * sc[25] + (2) * sc[27]; + redP = + Corr / k_f * 2450000000 * exp(-0.64 * logT - (25009.8682904946) * invT); + Corr = redP / (1. + redP); + qf[26] *= Corr * k_f; + qr[26] *= Corr * k_f * exp(-(g_RT[22] - g_RT[23])); + // reaction 128: C2H3 (+M) <=> C2H2 + H (+M) + k_f = 386000000 * exp((1.62) * logT - (18643.2716780664) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + (2) * sc[27]; + redP = Corr / k_f * 2.565e+21 * exp(-3.4 * logT - (18014.5125184767) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (-0.9816) * exp(-T * 0.000185745862510913) + + 1.9816 * exp(-T * 0.232926488400261) + exp(0.0795 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[13] *= Corr * k_f; + qr[13] *= Corr * k_f * exp(-(-g_RT[2] - g_RT[22] + g_RT[24])) * (refCinv); + // reaction 129: C2H2 + O <=> CH2 + CO + k_f = 4.08 * exp((2) * logT - (956.111665028967) * invT); + qf[142] *= k_f; + qr[142] *= k_f * exp(-(g_RT[3] - g_RT[12] - g_RT[20] + g_RT[22])); + // reaction 130: C2H2 + O <=> H + HCCO + k_f = 16.32 * exp((2) * logT - (956.111665028967) * invT); + qf[143] *= k_f; + qr[143] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[22] - g_RT[28])); + // reaction 131: C2H2 + OH <=> CH2CO + H + k_f = 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); + qf[144] *= k_f; + qr[144] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[22] - g_RT[29])); + // reaction 132: C2H2 + OH <=> CH3 + CO + k_f = 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); + qf[145] *= k_f; + qr[145] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[20] + g_RT[22])); + // reaction 133: C2H2 + HCO <=> C2H3 + CO + k_f = 10 * exp((2) * logT - (3019.29999482832) * invT); + qf[146] *= k_f; + qr[146] *= k_f * exp(-(g_RT[16] - g_RT[20] + g_RT[22] - g_RT[24])); + // reaction 134: C2H2 + CH3 <=> H + aC3H4 + k_f = 5140 * exp((0.86) * logT - (11147.758797572) * invT); + qf[147] *= k_f; + qr[147] *= k_f * exp(-(-g_RT[2] + g_RT[14] + g_RT[22] - g_RT[32])); + // reaction 135: C2H2 + CH3 <=> aC3H5 + k_f = 2.68e+47 * exp((-12.82) * logT - (17979.9314692026) * invT); + qf[148] *= k_f; + qr[148] *= k_f * exp(-(g_RT[14] + g_RT[22] - g_RT[33])) * (refC); + // reaction 136: H + H2CC <=> C2H2 + H + k_f = 100000000; + qf[149] *= k_f; + qr[149] *= k_f * exp(-(g_RT[2] - g_RT[2] - g_RT[22] + g_RT[23])); + // reaction 137: H2CC + OH <=> CH2CO + H + k_f = 20000000; + qf[150] *= k_f; + qr[150] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[23] - g_RT[29])); + // reaction 138: H2CC + O2 <=> 2 HCO + k_f = 10000000; + qf[151] *= k_f; + qr[151] *= k_f * exp(-(g_RT[9] - 2.000000 * g_RT[16] + g_RT[23])); + // reaction 139: CH2CO + H (+M) <=> CH2CHO (+M) + k_f = 330000000 * exp((-0.06) * logT - (4277.34165934012) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + (2) * sc[27]; + redP = Corr / k_f * 3.8e+29 * exp(-7.64 * logT - (5988.27832307616) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.663) * exp(-T * 0.000585823081429408) + 0.337 * exp(-T * 0.0003125) + + exp(-4131 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[14] *= Corr * k_f; + qr[14] *= Corr * k_f * exp(-(g_RT[2] + g_RT[29] - g_RT[30])) * (refC); + // reaction 140: CH2CO + H <=> H2 + HCCO + k_f = 50000000 * exp(-(4025.73332643776) * invT); + qf[152] *= k_f; + qr[152] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[28] + g_RT[29])); + // reaction 141: CH2CO + H <=> CH3 + CO + k_f = 1500 * exp((1.43) * logT - (1353.6528310147) * invT); + qf[153] *= k_f; + qr[153] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[20] + g_RT[29])); + // reaction 142: CH2CO + O <=> HCCO + OH + k_f = 10000000 * exp(-(4025.73332643776) * invT); + qf[154] *= k_f; + qr[154] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[28] + g_RT[29])); + // reaction 143: CH2CO + O <=> CH2 + CO2 + k_f = 1750000 * exp(-(679.342498836372) * invT); + qf[155] *= k_f; + qr[155] *= k_f * exp(-(g_RT[3] - g_RT[12] - g_RT[21] + g_RT[29])); + // reaction 144: CH2CO + OH <=> H2O + HCCO + k_f = 7500000 * exp(-(1006.43333160944) * invT); + qf[156] *= k_f; + qr[156] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[28] + g_RT[29])); + // reaction 145: C2H3 + H (+M) <=> C2H4 (+M) + k_f = 6080000 * exp((0.27) * logT - (140.900666425322) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + (2) * sc[27]; + redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.67933047167) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.218) * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[15] *= Corr * k_f; + qr[15] *= Corr * k_f * exp(-(g_RT[2] + g_RT[24] - g_RT[25])) * (refC); + // reaction 146: C2H3 + H <=> C2H2 + H2 + k_f = 90000000; + qf[157] *= k_f; + qr[157] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[22] + g_RT[24])); + // reaction 147: C2H3 + H <=> H2 + H2CC + k_f = 60000000; + qf[158] *= k_f; + qr[158] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[23] + g_RT[24])); + // reaction 148: C2H3 + O <=> CH2CO + H + k_f = 48000000; + qf[159] *= k_f; + qr[159] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[24] - g_RT[29])); + // reaction 149: C2H3 + O <=> CH3 + CO + k_f = 48000000; + qf[160] *= k_f; + qr[160] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[20] + g_RT[24])); + // reaction 150: C2H3 + OH <=> C2H2 + H2O + k_f = 30110000; + qf[161] *= k_f; + qr[161] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[22] + g_RT[24])); + // reaction 151: C2H3 + O2 <=> C2H2 + HO2 + k_f = 1.34 * exp((1.61) * logT - (-192.93326966953) * invT); + qf[162] *= k_f; + qr[162] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[22] + g_RT[24])); + // reaction 152: C2H3 + O2 <=> CH2CHO + O + k_f = 300000 * exp((0.29) * logT - (5.53538332385192) * invT); + qf[163] *= k_f; + qr[163] *= k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[24] - g_RT[30])); + // reaction 153: C2H3 + O2 <=> CH2O + HCO + k_f = 46000000000 * exp((-1.39) * logT - (508.248832462767) * invT); + qf[164] *= k_f; + qr[164] *= k_f * exp(-(g_RT[9] - g_RT[16] - g_RT[17] + g_RT[24])); + // reaction 154: C2H3 + HO2 <=> CH2CHO + OH + k_f = 10000000; + qf[165] *= k_f; + qr[165] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[24] - g_RT[30])); + // reaction 155: C2H3 + H2O2 <=> C2H4 + HO2 + k_f = 12100 * exp(-(-299.917132819613) * invT); + qf[166] *= k_f; + qr[166] *= k_f * exp(-(-g_RT[5] + g_RT[8] + g_RT[24] - g_RT[25])); + // reaction 156: C2H3 + HCO <=> C2H4 + CO + k_f = 90330000; + qf[167] *= k_f; + qr[167] *= k_f * exp(-(g_RT[16] - g_RT[20] + g_RT[24] - g_RT[25])); + // reaction 157: C2H3 + CH3 <=> C2H2 + CH4 + k_f = 392000; + qf[168] *= k_f; + qr[168] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[22] + g_RT[24])); + // reaction 158: C2H3 + CH3 (+M) <=> C3H6 (+M) + k_f = 25000000; + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + (2) * sc[27]; + redP = Corr / k_f * 4.27e+46 * exp(-11.94 * logT - (4916.32618157895) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.825) * exp(-T * 0.000745934656124124) + + 0.175 * exp(-T * 1.66666666666667e-05) + exp(-10139.8 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[16] *= Corr * k_f; + qr[16] *= Corr * k_f * exp(-(g_RT[14] + g_RT[24] - g_RT[34])) * (refC); + // reaction 159: C2H3 + CH3 <=> H + aC3H5 + k_f = 1.5e+18 * exp((-2.83) * logT - (9368.88788395227) * invT); + qf[169] *= k_f; + qr[169] *= k_f * exp(-(-g_RT[2] + g_RT[14] + g_RT[24] - g_RT[33])); + // reaction 160: 2 C2H3 <=> C2H2 + C2H4 + k_f = 960000; + qf[170] *= k_f; + qr[170] *= k_f * exp(-(-g_RT[22] + 2.000000 * g_RT[24] - g_RT[25])); + // reaction 161: CH2CHO <=> CH3 + CO + k_f = 7.8e+41 * exp((-9.147) * logT - (23600.8616262414) * invT); + qf[171] *= k_f; + qr[171] *= k_f * exp(-(-g_RT[14] - g_RT[20] + g_RT[30])) * (refCinv); + // reaction 162: CH2CHO + H <=> CH3 + HCO + k_f = 90000000; + qf[172] *= k_f; + qr[172] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[16] + g_RT[30])); + // reaction 163: CH2CHO + H <=> CH2CO + H2 + k_f = 20000000 * exp(-(2012.86666321888) * invT); + qf[173] *= k_f; + qr[173] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[29] + g_RT[30])); + // reaction 164: CH2CHO + O <=> CH2CO + OH + k_f = 20000000 * exp(-(2012.86666321888) * invT); + qf[174] *= k_f; + qr[174] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[29] + g_RT[30])); + // reaction 165: CH2CHO + OH <=> CH2CO + H2O + k_f = 10000000 * exp(-(1006.43333160944) * invT); + qf[175] *= k_f; + qr[175] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[29] + g_RT[30])); + // reaction 166: CH2CHO + O2 <=> CH2CO + HO2 + k_f = 140000; + qf[176] *= k_f; + qr[176] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[29] + g_RT[30])); + // reaction 167: CH2CHO + O2 <=> CH2O + CO + OH + k_f = 18000; + qf[177] *= k_f; + qr[177] *= k_f * exp(-(-g_RT[4] + g_RT[9] - g_RT[17] - g_RT[20] + g_RT[30])) * + (refCinv); + // reaction 168: CH2OCH2 <=> CH3 + HCO + k_f = 36300000000000 * exp(-(28783.99328403) * invT); + qf[178] *= k_f; + qr[178] *= k_f * exp(-(-g_RT[14] - g_RT[16] + g_RT[31])) * (refCinv); + // reaction 169: CH2OCH2 <=> CH4 + CO + k_f = 12100000000000 * exp(-(28783.99328403) * invT); + qf[179] *= k_f; + qr[179] *= k_f * exp(-(-g_RT[15] - g_RT[20] + g_RT[31])) * (refCinv); + // reaction 170: CH2OCH2 + H <=> C2H3 + H2O + k_f = 5000 * exp(-(2516.0833290236) * invT); + qf[180] *= k_f; + qr[180] *= k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[24] + g_RT[31])); + // reaction 171: CH2OCH2 + H <=> C2H4 + OH + k_f = 95100 * exp(-(2516.0833290236) * invT); + qf[181] *= k_f; + qr[181] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[25] + g_RT[31])); + // reaction 172: C2H4 (+M) <=> H2 + H2CC (+M) + k_f = 8000000000000 * exp((0.44) * logT - (44670.543423485) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = Corr / k_f * 7e+44 * exp(-9.31 * logT - (50251.2162472593) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2655) * exp(-T * 0.00555555555555556) + + 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[17] *= Corr * k_f; + qr[17] *= Corr * k_f * exp(-(-g_RT[6] - g_RT[23] + g_RT[25])) * (refCinv); + // reaction 173: C2H4 + H (+M) <=> C2H5 (+M) + k_f = 1367 * exp((1.463) * logT - (681.858582165395) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = + Corr / k_f * 2.027e+27 * exp(-6.642 * logT - (2903.05694502743) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (1.569) * exp(-T * 0.00334448160535117) + + -0.569 * exp(-T * 0.000109325461900077) + exp(152.4 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[18] *= Corr * k_f; + qr[18] *= Corr * k_f * exp(-(g_RT[2] + g_RT[25] - g_RT[26])) * (refC); + // reaction 174: C2H4 + H <=> C2H3 + H2 + k_f = 50.7 * exp((1.9) * logT - (6516.65582217112) * invT); + qf[182] *= k_f; + qr[182] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[24] + g_RT[25])); + // reaction 175: C2H4 + O <=> C2H3 + OH + k_f = 15.1 * exp((1.9) * logT - (1882.03033010965) * invT); + qf[183] *= k_f; + qr[183] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[24] + g_RT[25])); + // reaction 176: C2H4 + O <=> CH3 + HCO + k_f = 19.2 * exp((1.83) * logT - (110.707666477038) * invT); + qf[184] *= k_f; + qr[184] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[16] + g_RT[25])); + // reaction 177: C2H4 + O <=> CH2 + CH2O + k_f = 0.384 * exp((1.83) * logT - (110.707666477038) * invT); + qf[185] *= k_f; + qr[185] *= k_f * exp(-(g_RT[3] - g_RT[12] - g_RT[17] + g_RT[25])); + // reaction 178: C2H4 + OH <=> C2H3 + H2O + k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); + qf[186] *= k_f; + qr[186] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[24] + g_RT[25])); + // reaction 179: C2H4 + HCO <=> C2H5 + CO + k_f = 10 * exp((2) * logT - (4025.73332643776) * invT); + qf[187] *= k_f; + qr[187] *= k_f * exp(-(g_RT[16] - g_RT[20] + g_RT[25] - g_RT[26])); + // reaction 180: C2H4 + CH <=> H + aC3H4 + k_f = 30000000; + qf[188] *= k_f; + qr[188] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[25] - g_RT[32])); + // reaction 181: C2H4 + CH2 <=> H + aC3H5 + k_f = 20000000 * exp(-(3019.29999482832) * invT); + qf[189] *= k_f; + qr[189] *= k_f * exp(-(-g_RT[2] + g_RT[12] + g_RT[25] - g_RT[33])); + // reaction 182: C2H4 + CH2* <=> CH4 + H2CC + k_f = 50000000; + qf[190] *= k_f; + qr[190] *= k_f * exp(-(g_RT[13] - g_RT[15] - g_RT[23] + g_RT[25])); + // reaction 183: C2H4 + CH2* <=> H + aC3H5 + k_f = 50000000; + qf[191] *= k_f; + qr[191] *= k_f * exp(-(-g_RT[2] + g_RT[13] + g_RT[25] - g_RT[33])); + // reaction 184: C2H4 + CH3 <=> C2H3 + CH4 + k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); + qf[192] *= k_f; + qr[192] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[24] + g_RT[25])); + // reaction 185: C2H4 + CH3 <=> nC3H7 + k_f = 330000 * exp(-(3874.76832669634) * invT); + qf[193] *= k_f; + qr[193] *= k_f * exp(-(g_RT[14] + g_RT[25] - g_RT[35])) * (refC); + // reaction 186: C2H4 + O2 <=> C2H3 + HO2 + k_f = 42200000 * exp(-(30595.573280927) * invT); + qf[194] *= k_f; + qr[194] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[24] + g_RT[25])); + // reaction 187: C2H4 + HO2 <=> CH2OCH2 + OH + k_f = 2820000 * exp(-(8605.00498526071) * invT); + qf[195] *= k_f; + qr[195] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[25] - g_RT[31])); + // reaction 188: C2H5 + H (+M) <=> C2H6 (+M) + k_f = 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3364.00341090455) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.1578) * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[19] *= Corr * k_f; + qr[19] *= Corr * k_f * exp(-(g_RT[2] + g_RT[26] - g_RT[27])) * (refC); + // reaction 189: C2H5 + H <=> C2H4 + H2 + k_f = 2000000; + qf[196] *= k_f; + qr[196] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[25] + g_RT[26])); + // reaction 190: C2H5 + O <=> CH2O + CH3 + k_f = 16040000; + qf[197] *= k_f; + qr[197] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[17] + g_RT[26])); + // reaction 191: C2H5 + O2 <=> C2H4 + HO2 + k_f = 20000; + qf[198] *= k_f; + qr[198] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[25] + g_RT[26])); + // reaction 192: C2H5 + HO2 <=> C2H6 + O2 + k_f = 300000; + qf[199] *= k_f; + qr[199] *= k_f * exp(-(g_RT[5] - g_RT[9] + g_RT[26] - g_RT[27])); + // reaction 193: C2H5 + HO2 <=> C2H4 + H2O2 + k_f = 300000; + qf[200] *= k_f; + qr[200] *= k_f * exp(-(g_RT[5] - g_RT[8] - g_RT[25] + g_RT[26])); + // reaction 194: C2H5 + HO2 <=> CH2O + CH3 + OH + k_f = 24000000; + qf[201] *= k_f; + qr[201] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[14] - g_RT[17] + g_RT[26])) * + (refCinv); + // reaction 195: C2H5 + H2O2 <=> C2H6 + HO2 + k_f = 8700 * exp(-(490.133032493797) * invT); + qf[202] *= k_f; + qr[202] *= k_f * exp(-(-g_RT[5] + g_RT[8] + g_RT[26] - g_RT[27])); + // reaction 196: C2H3 + C2H5 (+M) <=> C4H81 (+M) + k_f = 15000000; + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = Corr / k_f * 1.55e+44 * exp(-11.79 * logT - (4521.1501339225) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.802) * exp(-T * 0.000439000834101585) + + 0.198 * exp(-T * 1.66666666666667e-05) + exp(-5723.2 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[20] *= Corr * k_f; + qr[20] *= Corr * k_f * exp(-(g_RT[24] + g_RT[26] - g_RT[36])) * (refC); + // reaction 197: C2H3 + C2H5 <=> CH3 + aC3H5 + k_f = 3.9e+26 * exp((-5.22) * logT - (9937.0194996458) * invT); + qf[203] *= k_f; + qr[203] *= k_f * exp(-(-g_RT[14] + g_RT[24] + g_RT[26] - g_RT[33])); + // reaction 198: C2H6 + H <=> C2H5 + H2 + k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); + qf[204] *= k_f; + qr[204] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[26] + g_RT[27])); + // reaction 199: C2H6 + O <=> C2H5 + OH + k_f = 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); + qf[205] *= k_f; + qr[205] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[26] + g_RT[27])); + // reaction 200: C2H6 + OH <=> C2H5 + H2O + k_f = 3.54 * exp((2.12) * logT - (437.798499250106) * invT); + qf[206] *= k_f; + qr[206] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[26] + g_RT[27])); + // reaction 201: C2H6 + CH2* <=> C2H5 + CH3 + k_f = 40000000 * exp(-(-276.769166192596) * invT); + qf[207] *= k_f; + qr[207] *= k_f * exp(-(g_RT[13] - g_RT[14] - g_RT[26] + g_RT[27])); + // reaction 202: C2H6 + CH3 <=> C2H5 + CH4 + k_f = 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); + qf[208] *= k_f; + qr[208] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[26] + g_RT[27])); + // reaction 203: CH3 + O2 (+M) <=> CH3O2 (+M) + k_f = 783 * exp((1.2) * logT); + Corr = mixture; + redP = Corr / k_f * 58000000000000 * exp(-3.3 * logT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10((0.336) * exp(-T * 1e-05) + 0.664 * exp(-T * 0.1) + 0.0); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[21] *= Corr * k_f; + qr[21] *= Corr * k_f * exp(-(g_RT[9] + g_RT[14] - g_RT[43])) * (refC); + // reaction 204: CH3O2 + HO2 <=> CH2O + H2O + O2 + k_f = 18000 * exp(-(-720.103048766554) * invT); + qf[209] *= k_f; + qr[209] *= + k_f * exp(-(g_RT[5] - g_RT[7] - g_RT[9] - g_RT[17] + g_RT[43])) * (refCinv); + // reaction 205: 2 CH3O2 <=> CH2O + CH3OH + O2 + k_f = 1046 * exp(-(-1806.04461357314) * invT); + qf[210] *= k_f; + qr[210] *= k_f * + exp(-(-g_RT[9] - g_RT[17] - g_RT[19] + 2.000000 * g_RT[43])) * + (refCinv); + // reaction 206: 2 CH3O2 <=> 2 CH3O + O2 + k_f = 77410 * exp(-(-30.6962166140879) * invT); + qf[211] *= k_f; + qr[211] *= k_f * + exp(-(-g_RT[9] - 2.000000 * g_RT[18] + 2.000000 * g_RT[43])) * + (refCinv); + // reaction 207: CH3 + CH3O2 <=> 2 CH3O + k_f = 1000000 * exp(-(-710.038715450459) * invT); + qf[212] *= k_f; + qr[212] *= k_f * exp(-(g_RT[14] - 2.000000 * g_RT[18] + g_RT[43])); + // reaction 208: CH3O2 + OH <=> CH3OH + O2 + k_f = 60000000; + qf[213] *= k_f; + qr[213] *= k_f * exp(-(g_RT[4] - g_RT[9] - g_RT[19] + g_RT[43])); + // reaction 209: CH3O2 + H <=> CH3O + OH + k_f = 96000000; + qf[214] *= k_f; + qr[214] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[18] + g_RT[43])); + // reaction 210: CH3O2 + O <=> CH3O + O2 + k_f = 36000000; + qf[215] *= k_f; + qr[215] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[18] + g_RT[43])); + // reaction 211: H + aC3H4 <=> aC3H5 + k_f = 1.52e+53 * exp((-13.54) * logT - (13561.1859267714) * invT); + qf[216] *= k_f; + qr[216] *= k_f * exp(-(g_RT[2] + g_RT[32] - g_RT[33])) * (refC); + // reaction 212: O + aC3H4 <=> C2H4 + CO + k_f = 20 * exp((1.8) * logT - (503.21666580472) * invT); + qf[217] *= k_f; + qr[217] *= k_f * exp(-(g_RT[3] - g_RT[20] - g_RT[25] + g_RT[32])); + // reaction 213: H + aC3H5 (+M) <=> C3H6 (+M) + k_f = 200000000; + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = Corr / k_f * 1.33e+48 * exp(-12 * logT - (3003.09641818941) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.98) * exp(-T * 0.000911909538573774) + + 0.02 * exp(-T * 0.000911909538573774) + exp(-6859.5 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[22] *= Corr * k_f; + qr[22] *= Corr * k_f * exp(-(g_RT[2] + g_RT[33] - g_RT[34])) * (refC); + // reaction 214: H + aC3H5 <=> H2 + aC3H4 + k_f = 18000000; + qf[218] *= k_f; + qr[218] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[32] + g_RT[33])); + // reaction 215: OH + aC3H5 <=> H2O + aC3H4 + k_f = 6000000; + qf[219] *= k_f; + qr[219] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[32] + g_RT[33])); + // reaction 216: O2 + aC3H5 <=> HO2 + aC3H4 + k_f = 4990000000 * exp((-1.4) * logT - (11286.1433806683) * invT); + qf[220] *= k_f; + qr[220] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[32] + g_RT[33])); + // reaction 217: HO2 + aC3H5 <=> C3H6 + O2 + k_f = 2660000; + qf[221] *= k_f; + qr[221] *= k_f * exp(-(g_RT[5] - g_RT[9] + g_RT[33] - g_RT[34])); + // reaction 218: HO2 + aC3H5 <=> C2H3 + CH2O + OH + k_f = 6600000; + qf[222] *= k_f; + qr[222] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[17] - g_RT[24] + g_RT[33])) * + (refCinv); + // reaction 219: HCO + aC3H5 <=> C3H6 + CO + k_f = 60000000; + qf[223] *= k_f; + qr[223] *= k_f * exp(-(g_RT[16] - g_RT[20] + g_RT[33] - g_RT[34])); + // reaction 220: CH3 + aC3H5 (+M) <=> C4H81 (+M) + k_f = 100000000 * exp((-0.32) * logT - (-131.993731440578) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = Corr / k_f * 3.91e+48 * exp(-12.81 * logT - (3145.1041612795) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.896) * exp(-T * 0.00062266500622665) + + 0.104 * exp(-T * 1.66666666666667e-05) + exp(-6118.4 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[23] *= Corr * k_f; + qr[23] *= Corr * k_f * exp(-(g_RT[14] + g_RT[33] - g_RT[36])) * (refC); + // reaction 221: CH3 + aC3H5 <=> CH4 + aC3H4 + k_f = 3000000 * exp((-0.32) * logT - (-65.9213832204183) * invT); + qf[224] *= k_f; + qr[224] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[32] + g_RT[33])); + // reaction 222: C3H6 + H (+M) <=> nC3H7 (+M) + k_f = 13300000 * exp(-(1640.83858218945) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + redP = Corr / k_f * 6.26e+26 * exp(-6.66 * logT - (3522.51666063304) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 0.000763358778625954) + exp(-48097 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[24] *= Corr * k_f; + qr[24] *= Corr * k_f * exp(-(g_RT[2] + g_RT[34] - g_RT[35])) * (refC); + // reaction 223: C3H6 + H <=> C2H4 + CH3 + k_f = 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); + qf[225] *= k_f; + qr[225] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[25] + g_RT[34])); + // reaction 224: C3H6 + H <=> H2 + aC3H5 + k_f = 0.173 * exp((2.5) * logT - (1253.00949785375) * invT); + qf[226] *= k_f; + qr[226] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[33] + g_RT[34])); + // reaction 225: C3H6 + O <=> CH2CO + CH3 + H + k_f = 80 * exp((1.65) * logT - (164.551849718143) * invT); + qf[227] *= k_f; + qr[227] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[29] + g_RT[34])) * + (refCinv); + // reaction 226: C3H6 + O <=> C2H5 + HCO + k_f = 35 * exp((1.65) * logT - (-489.126599162188) * invT); + qf[228] *= k_f; + qr[228] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[26] + g_RT[34])); + // reaction 227: C3H6 + O <=> OH + aC3H5 + k_f = 180000 * exp((0.7) * logT - (2958.91399493175) * invT); + qf[229] *= k_f; + qr[229] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[33] + g_RT[34])); + // reaction 228: C3H6 + OH <=> H2O + aC3H5 + k_f = 3.1 * exp((2) * logT - (-149.958566409806) * invT); + qf[230] *= k_f; + qr[230] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[33] + g_RT[34])); + // reaction 229: C3H6 + HO2 <=> H2O2 + aC3H5 + k_f = 0.0096 * exp((2.6) * logT - (6999.74382134365) * invT); + qf[231] *= k_f; + qr[231] *= k_f * exp(-(g_RT[5] - g_RT[8] - g_RT[33] + g_RT[34])); + // reaction 230: C3H6 + CH3 <=> CH4 + aC3H5 + k_f = 2.2e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + qf[232] *= k_f; + qr[232] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[33] + g_RT[34])); + // reaction 231: H + nC3H7 <=> C2H5 + CH3 + k_f = 3.7e+18 * exp((-2.92) * logT - (6292.72440588802) * invT); + qf[233] *= k_f; + qr[233] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[26] + g_RT[35])); + // reaction 232: H + nC3H7 <=> C3H6 + H2 + k_f = 1800000; + qf[234] *= k_f; + qr[234] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[34] + g_RT[35])); + // reaction 233: O + nC3H7 <=> C2H5 + CH2O + k_f = 96000000; + qf[235] *= k_f; + qr[235] *= k_f * exp(-(g_RT[3] - g_RT[17] - g_RT[26] + g_RT[35])); + // reaction 234: OH + nC3H7 <=> C3H6 + H2O + k_f = 24000000; + qf[236] *= k_f; + qr[236] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[34] + g_RT[35])); + // reaction 235: O2 + nC3H7 <=> C3H6 + HO2 + k_f = 90000; + qf[237] *= k_f; + qr[237] *= k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[34] + g_RT[35])); + // reaction 236: HO2 + nC3H7 <=> C2H5 + CH2O + OH + k_f = 24000000; + qf[238] *= k_f; + qr[238] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[17] - g_RT[26] + g_RT[35])) * + (refCinv); + // reaction 237: CH3 + nC3H7 <=> C3H6 + CH4 + k_f = 11000000; + qf[239] *= k_f; + qr[239] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[34] + g_RT[35])); + // reaction 238: C4H81 + H <=> C2H4 + C2H5 + k_f = 1.6e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); + qf[240] *= k_f; + qr[240] *= k_f * exp(-(g_RT[2] - g_RT[25] - g_RT[26] + g_RT[36])); + // reaction 239: C4H81 + H <=> C3H6 + CH3 + k_f = 3.2e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); + qf[241] *= k_f; + qr[241] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[34] + g_RT[36])); + // reaction 240: C4H81 + O <=> HCO + nC3H7 + k_f = 330 * exp((1.45) * logT - (-202.293099653497) * invT); + qf[242] *= k_f; + qr[242] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[35] + g_RT[36])); + // reaction 241: N + NO <=> N2 + O + k_f = 27000000 * exp(-(178.641916360675) * invT); + qf[243] *= k_f; + qr[243] *= k_f * exp(-(-g_RT[1] - g_RT[3] + g_RT[37] + g_RT[38])); + // reaction 242: N + O2 <=> NO + O + k_f = 9000 * exp((1) * logT - (3270.90832773068) * invT); + qf[244] *= k_f; + qr[244] *= k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[37] - g_RT[38])); + // reaction 243: N + OH <=> H + NO + k_f = 33600000 * exp(-(193.738416334817) * invT); + qf[245] *= k_f; + qr[245] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[37] - g_RT[38])); + // reaction 244: HO2 + NO <=> NO2 + OH + k_f = 2110000 * exp(-(-241.543999586265) * invT); + qf[246] *= k_f; + qr[246] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[38] - g_RT[39])); + // reaction 245: NO + O + M <=> NO2 + M + k_f = 106000000 * exp((-1.41) * logT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + qf[36] *= Corr * k_f; + qr[36] *= Corr * k_f * exp(-(g_RT[3] + g_RT[38] - g_RT[39])) * (refC); + // reaction 246: NO2 + O <=> NO + O2 + k_f = 3900000 * exp(-(-120.771999793133) * invT); + qf[247] *= k_f; + qr[247] *= k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[38] + g_RT[39])); + // reaction 247: H + NO2 <=> NO + OH + k_f = 132000000 * exp(-(181.157999689699) * invT); + qf[248] *= k_f; + qr[248] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[38] + g_RT[39])); + // reaction 248: NCO + O <=> CO + NO + k_f = 2000000000 * exp((-0.5) * logT); + qf[249] *= k_f; + qr[249] *= k_f * exp(-(g_RT[3] - g_RT[20] - g_RT[38] + g_RT[42])); + // reaction 249: NCO + OH <=> CO + H + NO + k_f = 8300000 * exp((-0.1) * logT - (37986.8196682667) * invT); + qf[250] *= k_f; + qr[250] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[20] - g_RT[38] + g_RT[42])) * + (refCinv); + // reaction 250: N + NCO <=> CO + N2 + k_f = 20000000; + qf[251] *= k_f; + qr[251] *= k_f * exp(-(-g_RT[1] - g_RT[20] + g_RT[37] + g_RT[42])); + // reaction 251: NCO + O2 <=> CO2 + NO + k_f = 2000000 * exp(-(10064.3333160944) * invT); + qf[252] *= k_f; + qr[252] *= k_f * exp(-(g_RT[9] - g_RT[21] - g_RT[38] + g_RT[42])); + // reaction 252: NCO + M <=> CO + N + M + k_f = 310000000 * exp(-(27198.8607867451) * invT); + Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + qf[37] *= Corr * k_f; + qr[37] *= Corr * k_f * exp(-(-g_RT[20] - g_RT[37] + g_RT[42])) * (refCinv); + // reaction 253: NCO + NO <=> CO2 + N2 + k_f = 3800000000000 * exp((-2) * logT - (402.573332643776) * invT); + qf[253] *= k_f; + qr[253] *= k_f * exp(-(-g_RT[1] - g_RT[21] + g_RT[38] + g_RT[42])); + // reaction 254: C + NO <=> CO + N + k_f = 29000000; + qf[254] *= k_f; + qr[254] *= k_f * exp(-(g_RT[10] - g_RT[20] - g_RT[37] + g_RT[38])); + // reaction 255: CH + NO <=> H + NCO + k_f = 16200000; + qf[255] *= k_f; + qr[255] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[38] - g_RT[42])); + // reaction 256: CH + NO <=> HCO + N + k_f = 24600000; + qf[256] *= k_f; + qr[256] *= k_f * exp(-(g_RT[11] - g_RT[16] - g_RT[37] + g_RT[38])); + // reaction 257: CH2 + NO <=> H + HNCO + k_f = 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); + qf[257] *= k_f; + qr[257] *= k_f * exp(-(-g_RT[2] + g_RT[12] + g_RT[38] - g_RT[41])); + // reaction 258: CH2 + NO <=> H + HCNO + k_f = 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); + qf[258] *= k_f; + qr[258] *= k_f * exp(-(-g_RT[2] + g_RT[12] + g_RT[38] - g_RT[40])); + // reaction 259: CH2* + NO <=> H + HNCO + k_f = 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); + qf[259] *= k_f; + qr[259] *= k_f * exp(-(-g_RT[2] + g_RT[13] + g_RT[38] - g_RT[41])); + // reaction 260: CH2* + NO <=> H + HCNO + k_f = 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); + qf[260] *= k_f; + qr[260] *= k_f * exp(-(-g_RT[2] + g_RT[13] + g_RT[38] - g_RT[40])); + // reaction 261: HNCO + O <=> NCO + OH + k_f = 2.2 * exp((2.11) * logT - (24065.3306087791) * invT); + qf[261] *= k_f; + qr[261] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[41] - g_RT[42])); + // reaction 262: H + HNCO <=> H2 + NCO + k_f = 90 * exp((1.7) * logT - (29266.0748498709) * invT); + qf[262] *= k_f; + qr[262] *= k_f * exp(-(g_RT[2] - g_RT[6] + g_RT[41] - g_RT[42])); + // reaction 263: HNCO + OH <=> H2O + NCO + k_f = 33 * exp((1.5) * logT - (1811.57999689699) * invT); + qf[263] *= k_f; + qr[263] *= k_f * exp(-(g_RT[4] - g_RT[7] + g_RT[41] - g_RT[42])); + // reaction 264: H + HCNO <=> H + HNCO + k_f = 2100000000 * exp((-0.69) * logT - (1434.16749754345) * invT); + qf[264] *= k_f; + qr[264] *= k_f * exp(-(g_RT[2] - g_RT[2] + g_RT[40] - g_RT[41])); + // reaction 265: HCCO + NO <=> CO + HCNO + k_f = 55000 * exp(-(920.886498422637) * invT); + qf[265] *= k_f; + qr[265] *= k_f * exp(-(-g_RT[20] + g_RT[28] + g_RT[38] - g_RT[40])); + // reaction 266: CO2 + N <=> CO + NO + k_f = 3000000 * exp(-(5686.34832359333) * invT); + qf[266] *= k_f; + qr[266] *= k_f * exp(-(-g_RT[20] + g_RT[21] + g_RT[37] - g_RT[38])); + // reaction 267: CH3 + NO2 <=> CH3O + NO + k_f = 15100000 * exp((-0.05) * logT); + qf[267] *= k_f; + qr[267] *= k_f * exp(-(g_RT[14] - g_RT[18] - g_RT[38] + g_RT[39])); + // reaction 268: CH3O2 + NO <=> CH3O + NO2 + k_f = 1690000 * exp(-(-286.83349950869) * invT); + qf[268] *= k_f; + qr[268] *= k_f * exp(-(-g_RT[18] + g_RT[38] - g_RT[39] + g_RT[43])); +} - { - // reaction 33: CO + HO2 <=> CO2 + OH - const amrex::Real k_f = - 0.157 * exp((2.18) * logT - (9029.02038003442) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[20] - g_RT[21])) * (sc[4] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[20] -= qdot; - wdot[21] += qdot; - } +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) +{ + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); - { - // reaction 34: H + HCO <=> CO + H2 - const amrex::Real k_f = 120000000; - const amrex::Real qf = k_f * (sc[2] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] + g_RT[16] - g_RT[20])) * (sc[6] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[16] -= qdot; - wdot[20] += qdot; - } + // reference concentration: P_atm / (RT) in inverse mol/m^3 + const amrex::Real refC = 101325 / 8.31446 * invT; + const amrex::Real refCinv = 1 / refC; - { - // reaction 35: HCO + O <=> CO + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[16] - g_RT[20])) * (sc[4] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[16] -= qdot; - wdot[20] += qdot; + for (int i = 0; i < 44; ++i) { + wdot[i] = 0.0; } - { - // reaction 36: HCO + O <=> CO2 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[16]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[16] - g_RT[21])) * (sc[2] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[16] -= qdot; - wdot[21] += qdot; + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 44; ++i) { + mixture += sc[i]; } - { - // reaction 37: HCO + OH <=> CO + H2O - const amrex::Real k_f = 30200000; - const amrex::Real qf = k_f * (sc[4] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] + g_RT[16] - g_RT[20])) * (sc[7] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[7] += qdot; - wdot[16] -= qdot; - wdot[20] += qdot; - } + // compute the Gibbs free energy + amrex::Real g_RT[44]; + gibbs(g_RT, T); { - // reaction 40: HCO + O2 <=> CO + HO2 - const amrex::Real k_f = - 12040 * exp((0.807) * logT - (-365.838516040031) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[16]); + // reaction 11: H + O2 (+M) <=> HO2 (+M) + const amrex::Real k_f = 5116000 * exp((0.44) * logT); + amrex::Real Corr = mixture + (-0.6) * sc[0] + (10.89) * sc[7] + + (-0.15) * sc[9] + (0.0900000000000001) * sc[20] + + (1.18) * sc[21]; + const amrex::Real redP = Corr / k_f * 63280000 * exp(-1.4 * logT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(0.5 * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + 0.0); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[9]); const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[9] + g_RT[16] - g_RT[20])) * (sc[5] * sc[20]); + Corr * k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[9])) * (refC) * (sc[5]); const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; wdot[5] += qdot; wdot[9] -= qdot; - wdot[16] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 42: C + OH <=> CO + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[4] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[10] - g_RT[20])) * (sc[2] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[10] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 43: C + O2 <=> CO + O - const amrex::Real k_f = 58000000 * exp(-(289.852799503519) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[10] - g_RT[20])) * (sc[3] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[9] -= qdot; - wdot[10] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 44: CH + H <=> C + H2 - const amrex::Real k_f = 110000000; - const amrex::Real qf = k_f * (sc[2] * sc[11]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[10] + g_RT[11])) * (sc[6] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[10] += qdot; - wdot[11] -= qdot; - } - - { - // reaction 45: CH + O <=> CO + H - const amrex::Real k_f = 57000000; - const amrex::Real qf = k_f * (sc[3] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[11] - g_RT[20])) * (sc[2] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[11] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 46: CH + OH <=> H + HCO - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[4] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[11] - g_RT[16])) * (sc[2] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[11] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 47: CH + H2 <=> CH2 + H - const amrex::Real k_f = - 110.7 * exp((1.79) * logT - (840.371831893882) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[11] - g_RT[12])) * (sc[2] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[6] -= qdot; - wdot[11] -= qdot; - wdot[12] += qdot; } { - // reaction 48: CH + H2O <=> CH2O + H - const amrex::Real k_f = 5710000 * exp(-(-379.928582682563) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[11]); + // reaction 13: 2 OH (+M) <=> H2O2 (+M) + const amrex::Real k_f = 111000000 * exp((-0.37) * logT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + + (0.75) * sc[20] + (2.6) * sc[21]; + const amrex::Real redP = + Corr / k_f * 201000 * exp(-0.584 * logT - -1153.87581469022 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2654 * exp(-T * 0.0106382978723404) + + 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[4] * sc[4])); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[11] - g_RT[17])) * (sc[2] * sc[17]); + Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[8])) * (refC) * (sc[8]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[7] -= qdot; - wdot[11] -= qdot; - wdot[17] += qdot; + wdot[4] -= 2.000000 * qdot; + wdot[8] += qdot; } { - // reaction 49: CH + O2 <=> HCO + O - const amrex::Real k_f = 33000000; - const amrex::Real qf = k_f * (sc[9] * sc[11]); + // reaction 41: CO + H2 (+M) <=> CH2O (+M) + const amrex::Real k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 5.07e+15 * exp(-3.42 * logT - 42446.3257606281 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.0679999999999999 * exp(-T * 0.0050761421319797) + + 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[6] * sc[20]); const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[11] - g_RT[16])) * (sc[3] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[9] -= qdot; - wdot[11] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 51: CH + CO2 <=> CO + HCO - const amrex::Real k_f = 3400000 * exp(-(347.219499405257) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[21]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[16] - g_RT[20] + g_RT[21])) * - (sc[16] * sc[20]); + Corr * k_f * exp(-(g_RT[6] - g_RT[17] + g_RT[20])) * (refC) * (sc[17]); const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[16] += qdot; - wdot[20] += qdot; - wdot[21] -= qdot; + wdot[6] -= qdot; + wdot[17] += qdot; + wdot[20] -= qdot; } { - // reaction 54: CH2 + O <=> H + HCO - const amrex::Real k_f = 80000000; - const amrex::Real qf = k_f * (sc[3] * sc[12]); + // reaction 50: CH + CO (+M) <=> HCCO (+M) + const amrex::Real k_f = 50000000; + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 2.69e+16 * exp(-3.74 * logT - 974.227464997937 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4243 * exp(-T * 0.00421940928270042) + + 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[11] * sc[20]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[16])) * (sc[2] * sc[16]); + Corr * k_f * exp(-(g_RT[11] + g_RT[20] - g_RT[28])) * (refC) * (sc[28]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[12] -= qdot; - wdot[16] += qdot; + wdot[11] -= qdot; + wdot[20] -= qdot; + wdot[28] += qdot; } { - // reaction 55: CH2 + OH <=> CH2O + H - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[4] * sc[12]); + // reaction 52: H + HCO (+M) <=> CH2O (+M) + const amrex::Real k_f = + 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 1350000000000 * exp(-2.57 * logT - 717.083748771726 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2176 * exp(-T * 0.003690036900369) + + 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[16]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[12] - g_RT[17])) * (sc[2] * sc[17]); + Corr * k_f * exp(-(g_RT[2] + g_RT[16] - g_RT[17])) * (refC) * (sc[17]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[12] -= qdot; + wdot[2] -= qdot; + wdot[16] -= qdot; wdot[17] += qdot; } { - // reaction 56: CH2 + OH <=> CH + H2O - const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[12]); + // reaction 53: CH2 + H (+M) <=> CH3 (+M) + const amrex::Real k_f = 25000000000 * exp((-0.8) * logT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 3.2e+15 * exp(-3.14 * logT - 618.956498939805 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.32 * exp(-T * 0.0128205128205128) + + 0.68 * exp(-T * 0.00050125313283208) + exp(-5590 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[12]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[11] + g_RT[12])) * (sc[7] * sc[11]); + Corr * k_f * exp(-(g_RT[2] + g_RT[12] - g_RT[14])) * (refC) * (sc[14]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[7] += qdot; - wdot[11] += qdot; + wdot[2] -= qdot; wdot[12] -= qdot; + wdot[14] += qdot; } { - // reaction 57: CH2 + H2 <=> CH3 + H - const amrex::Real k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[12]); + // reaction 61: CH2 + CO (+M) <=> CH2CO (+M) + const amrex::Real k_f = + 810000 * exp((0.5) * logT - (2269.50716277929) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.32224388449 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4093 * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[12] * sc[20]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[12] - g_RT[14])) * (sc[2] * sc[14]); + Corr * k_f * exp(-(g_RT[12] + g_RT[20] - g_RT[29])) * (refC) * (sc[29]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[6] -= qdot; wdot[12] -= qdot; - wdot[14] += qdot; + wdot[20] -= qdot; + wdot[29] += qdot; } { - // reaction 58: CH2 + O2 <=> HCO + OH - const amrex::Real k_f = 10600000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[12]); + // reaction 73: CH2* + H2O (+M) <=> CH3OH (+M) + const amrex::Real k_f = 20000000; + amrex::Real Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 2.7e+26 * exp(-6.3 * logT - 1559.97166399463 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.8493 * exp(-T * 0.00746268656716418) + + 0.1507 * exp(-T * 0.000419639110365086) + exp(-7265 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[7] * sc[13]); const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[9] + g_RT[12] - g_RT[16])) * (sc[4] * sc[16]); + Corr * k_f * exp(-(g_RT[7] + g_RT[13] - g_RT[19])) * (refC) * (sc[19]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[9] -= qdot; - wdot[12] -= qdot; - wdot[16] += qdot; + wdot[7] -= qdot; + wdot[13] -= qdot; + wdot[19] += qdot; } { - // reaction 59: CH2 + O2 <=> CO2 + 2 H - const amrex::Real k_f = 2640000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[12]); + // reaction 78: CH2O + H (+M) <=> CH3O (+M) + const amrex::Real k_f = + 540000 * exp((0.454) * logT - (1308.36333109227) * invT); + amrex::Real Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 2.2e+18 * exp(-4.8 * logT - 2797.88466187424 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.242 * exp(-T * 0.0106382978723404) + + 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[17]); const amrex::Real qr = - k_f * exp(-(-2.000000 * g_RT[2] + g_RT[9] + g_RT[12] - g_RT[21])) * - (refCinv) * ((sc[2] * sc[2]) * sc[21]); + Corr * k_f * exp(-(g_RT[2] + g_RT[17] - g_RT[18])) * (refC) * (sc[18]); const amrex::Real qdot = qf - qr; - wdot[2] += 2.000000 * qdot; - wdot[9] -= qdot; - wdot[12] -= qdot; - wdot[21] += qdot; + wdot[2] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; } { - // reaction 60: CH2 + HO2 <=> CH2O + OH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[5] * sc[12]); + // reaction 85: CH3 + H (+M) <=> CH4 (+M) + const amrex::Real k_f = + 12700000000 * exp((-0.63) * logT - (192.731983003208) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 2.477e+21 * exp(-4.76 * logT - 1227.84866456352 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.217 * exp(-T * 0.0135135135135135) + + 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[14]); const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[12] - g_RT[17])) * (sc[4] * sc[17]); + Corr * k_f * exp(-(g_RT[2] + g_RT[14] - g_RT[15])) * (refC) * (sc[15]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[12] -= qdot; - wdot[17] += qdot; + wdot[2] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; } { - // reaction 62: CH + CH2 <=> C2H2 + H - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[11] * sc[12]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[11] + g_RT[12] - g_RT[22])) * - (sc[2] * sc[22]); + // reaction 87: CH3 + OH (+M) <=> CH3OH (+M) + const amrex::Real k_f = 63000000; + amrex::Real Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 2.7e+26 * exp(-6.3 * logT - 1559.97166399463 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.7895 * exp(-T * 0.0119760479041916) + + 0.2105 * exp(-T * 0.000185253797702853) + exp(-8370 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[4] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[4] + g_RT[14] - g_RT[19])) * (refC) * (sc[19]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[11] -= qdot; - wdot[12] -= qdot; - wdot[22] += qdot; + wdot[4] -= qdot; + wdot[14] -= qdot; + wdot[19] += qdot; } { - // reaction 63: 2 CH2 <=> C2H2 + H2 - const amrex::Real k_f = 32000000; - const amrex::Real qf = k_f * ((sc[12] * sc[12])); - const amrex::Real qr = k_f * - exp(-(-g_RT[6] + 2.000000 * g_RT[12] - g_RT[22])) * - (sc[6] * sc[22]); + // reaction 101: 2 CH3 (+M) <=> C2H6 (+M) + const amrex::Real k_f = + 21200000000 * exp((-0.97) * logT - (311.994332798926) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 1.77e+38 * exp(-9.67 * logT - 3130.00766130536 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4675 * exp(-T * 0.00662251655629139) + + 0.5325 * exp(-T * 0.000963391136801541) + exp(-4970 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[14] * sc[14])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[14] - g_RT[27])) * (refC) * (sc[27]); const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[12] -= 2.000000 * qdot; - wdot[22] += qdot; + wdot[14] -= 2.000000 * qdot; + wdot[27] += qdot; } { - // reaction 64: CH2* + N2 <=> CH2 + N2 - const amrex::Real k_f = 15000000 * exp(-(301.929999482832) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[13]); + // reaction 104: CH3O + H (+M) <=> CH3OH (+M) + const amrex::Real k_f = 50000000; + amrex::Real Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 8.6e+16 * exp(-4 * logT - 1522.23041405928 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.1098 * exp(-T * 0.00694444444444444) + + 0.8902 * exp(-T * 0.000352360817477097) + exp(-45569 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[18]); const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[12] + g_RT[13])) * (sc[1] * sc[12]); + Corr * k_f * exp(-(g_RT[2] + g_RT[18] - g_RT[19])) * (refC) * (sc[19]); const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[1] += qdot; - wdot[12] += qdot; - wdot[13] -= qdot; + wdot[2] -= qdot; + wdot[18] -= qdot; + wdot[19] += qdot; } { - // reaction 65: AR + CH2* <=> AR + CH2 - const amrex::Real k_f = 9000000 * exp(-(301.929999482832) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[13]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[12] + g_RT[13])) * (sc[0] * sc[12]); + // reaction 128: C2H3 (+M) <=> C2H2 + H (+M) + const amrex::Real k_f = + 386000000 * exp((1.62) * logT - (18643.2716780664) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 2.565e+21 * exp(-3.4 * logT - 18014.5125184767 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + -0.9816 * exp(-T * 0.000185745862510913) + + 1.9816 * exp(-T * 0.232926488400261) + exp(0.0795 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[24]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] - g_RT[22] + g_RT[24])) * + (refCinv) * (sc[2] * sc[22]); const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[0] += qdot; - wdot[12] += qdot; - wdot[13] -= qdot; + wdot[2] += qdot; + wdot[22] += qdot; + wdot[24] -= qdot; } { - // reaction 66: CH2* + H <=> CH + H2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[13]); + // reaction 139: CH2CO + H (+M) <=> CH2CHO (+M) + const amrex::Real k_f = + 330000000 * exp((-0.06) * logT - (4277.34165934012) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 3.8e+29 * exp(-7.64 * logT - 5988.27832307616 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.663 * exp(-T * 0.000585823081429408) + 0.337 * exp(-T * 0.0003125) + + exp(-4131 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[29]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[11] + g_RT[13])) * (sc[6] * sc[11]); + Corr * k_f * exp(-(g_RT[2] + g_RT[29] - g_RT[30])) * (refC) * (sc[30]); const amrex::Real qdot = qf - qr; wdot[2] -= qdot; - wdot[6] += qdot; - wdot[11] += qdot; - wdot[13] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; } { - // reaction 67: CH2* + O <=> CO + H2 - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[3] * sc[13]); + // reaction 145: C2H3 + H (+M) <=> C2H4 (+M) + const amrex::Real k_f = + 6080000 * exp((0.27) * logT - (140.900666425322) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.67933047167 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.218 * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[24]); const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[13] - g_RT[20])) * (sc[6] * sc[20]); + Corr * k_f * exp(-(g_RT[2] + g_RT[24] - g_RT[25])) * (refC) * (sc[25]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[13] -= qdot; - wdot[20] += qdot; + wdot[2] -= qdot; + wdot[24] -= qdot; + wdot[25] += qdot; } { - // reaction 68: CH2* + O <=> H + HCO - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[3] * sc[13]); + // reaction 158: C2H3 + CH3 (+M) <=> C3H6 (+M) + const amrex::Real k_f = 25000000; + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[22] + (2) * sc[25] + + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 4.27e+46 * exp(-11.94 * logT - 4916.32618157895 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.825 * exp(-T * 0.000745934656124124) + + 0.175 * exp(-T * 1.66666666666667e-05) + exp(-10139.8 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[14] * sc[24]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[13] - g_RT[16])) * (sc[2] * sc[16]); + Corr * k_f * exp(-(g_RT[14] + g_RT[24] - g_RT[34])) * (refC) * (sc[34]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[13] -= qdot; - wdot[16] += qdot; + wdot[14] -= qdot; + wdot[24] -= qdot; + wdot[34] += qdot; } { - // reaction 69: CH2* + OH <=> CH2O + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[4] * sc[13]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[13] - g_RT[17])) * (sc[2] * sc[17]); + // reaction 172: C2H4 (+M) <=> H2 + H2CC (+M) + const amrex::Real k_f = + 8000000000000 * exp((0.44) * logT - (44670.543423485) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 7e+44 * exp(-9.31 * logT - 50251.2162472593 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2655 * exp(-T * 0.00555555555555556) + + 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[25]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[6] - g_RT[23] + g_RT[25])) * + (refCinv) * (sc[6] * sc[23]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[13] -= qdot; - wdot[17] += qdot; + wdot[6] += qdot; + wdot[23] += qdot; + wdot[25] -= qdot; } { - // reaction 70: CH2* + H2 <=> CH3 + H - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[6] * sc[13]); + // reaction 173: C2H4 + H (+M) <=> C2H5 (+M) + const amrex::Real k_f = + 1367 * exp((1.463) * logT - (681.858582165395) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 2.027e+27 * exp(-6.642 * logT - 2903.05694502743 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 1.569 * exp(-T * 0.00334448160535117) + + -0.569 * exp(-T * 0.000109325461900077) + exp(152.4 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[25]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[13] - g_RT[14])) * (sc[2] * sc[14]); + Corr * k_f * exp(-(g_RT[2] + g_RT[25] - g_RT[26])) * (refC) * (sc[26]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[6] -= qdot; - wdot[13] -= qdot; - wdot[14] += qdot; + wdot[2] -= qdot; + wdot[25] -= qdot; + wdot[26] += qdot; } { - // reaction 71: CH2* + O2 <=> CO + H + OH - const amrex::Real k_f = 28000000; - const amrex::Real qf = k_f * (sc[9] * sc[13]); + // reaction 188: C2H5 + H (+M) <=> C2H6 (+M) + const amrex::Real k_f = + 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3364.00341090455 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.1578 * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[26]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] - g_RT[4] + g_RT[9] + g_RT[13] - g_RT[20])) * - (refCinv) * (sc[2] * sc[4] * sc[20]); + Corr * k_f * exp(-(g_RT[2] + g_RT[26] - g_RT[27])) * (refC) * (sc[27]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] += qdot; - wdot[9] -= qdot; - wdot[13] -= qdot; - wdot[20] += qdot; + wdot[2] -= qdot; + wdot[26] -= qdot; + wdot[27] += qdot; } { - // reaction 72: CH2* + O2 <=> CO + H2O - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[9] * sc[13]); + // reaction 196: C2H3 + C2H5 (+M) <=> C4H81 (+M) + const amrex::Real k_f = 15000000; + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 1.55e+44 * exp(-11.79 * logT - 4521.1501339225 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.802 * exp(-T * 0.000439000834101585) + + 0.198 * exp(-T * 1.66666666666667e-05) + exp(-5723.2 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[24] * sc[26]); const amrex::Real qr = - k_f * exp(-(-g_RT[7] + g_RT[9] + g_RT[13] - g_RT[20])) * (sc[7] * sc[20]); + Corr * k_f * exp(-(g_RT[24] + g_RT[26] - g_RT[36])) * (refC) * (sc[36]); const amrex::Real qdot = qf - qr; - wdot[7] += qdot; - wdot[9] -= qdot; - wdot[13] -= qdot; - wdot[20] += qdot; + wdot[24] -= qdot; + wdot[26] -= qdot; + wdot[36] += qdot; } { - // reaction 74: CH2* + H2O <=> CH2 + H2O - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[7] * sc[13]); + // reaction 203: CH3 + O2 (+M) <=> CH3O2 (+M) + const amrex::Real k_f = 783 * exp((1.2) * logT); + amrex::Real Corr = mixture; + const amrex::Real redP = Corr / k_f * 58000000000000 * exp(-3.3 * logT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(0.336 * exp(-T * 1e-05) + 0.664 * exp(-T * 0.1) + 0.0); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[9] * sc[14]); const amrex::Real qr = - k_f * exp(-(g_RT[7] - g_RT[7] - g_RT[12] + g_RT[13])) * (sc[7] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[7] += qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 75: CH2* + CO <=> CH2 + CO - const amrex::Real k_f = 9000000; - const amrex::Real qf = k_f * (sc[13] * sc[20]); - const amrex::Real qr = k_f * - exp(-(-g_RT[12] + g_RT[13] + g_RT[20] - g_RT[20])) * - (sc[12] * sc[20]); + Corr * k_f * exp(-(g_RT[9] + g_RT[14] - g_RT[43])) * (refC) * (sc[43]); const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[13] -= qdot; - wdot[20] -= qdot; - wdot[20] += qdot; + wdot[9] -= qdot; + wdot[14] -= qdot; + wdot[43] += qdot; } { - // reaction 76: CH2* + CO2 <=> CH2 + CO2 - const amrex::Real k_f = 7000000; - const amrex::Real qf = k_f * (sc[13] * sc[21]); - const amrex::Real qr = k_f * - exp(-(-g_RT[12] + g_RT[13] + g_RT[21] - g_RT[21])) * - (sc[12] * sc[21]); + // reaction 213: H + aC3H5 (+M) <=> C3H6 (+M) + const amrex::Real k_f = 200000000; + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 1.33e+48 * exp(-12 * logT - 3003.09641818941 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.98 * exp(-T * 0.000911909538573774) + + 0.02 * exp(-T * 0.000911909538573774) + exp(-6859.5 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[33]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[33] - g_RT[34])) * (refC) * (sc[34]); const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[13] -= qdot; - wdot[21] -= qdot; - wdot[21] += qdot; + wdot[2] -= qdot; + wdot[33] -= qdot; + wdot[34] += qdot; } { - // reaction 77: CH2* + CO2 <=> CH2O + CO - const amrex::Real k_f = 14000000; - const amrex::Real qf = k_f * (sc[13] * sc[21]); - const amrex::Real qr = k_f * - exp(-(g_RT[13] - g_RT[17] - g_RT[20] + g_RT[21])) * - (sc[17] * sc[20]); + // reaction 220: CH3 + aC3H5 (+M) <=> C4H81 (+M) + const amrex::Real k_f = + 100000000 * exp((-0.32) * logT - (-131.993731440578) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 3.91e+48 * exp(-12.81 * logT - 3145.1041612795 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.896 * exp(-T * 0.00062266500622665) + + 0.104 * exp(-T * 1.66666666666667e-05) + exp(-6118.4 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[14] * sc[33]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[14] + g_RT[33] - g_RT[36])) * (refC) * (sc[36]); const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[17] += qdot; - wdot[20] += qdot; - wdot[21] -= qdot; + wdot[14] -= qdot; + wdot[33] -= qdot; + wdot[36] += qdot; } { - // reaction 79: CH2O + H <=> H2 + HCO - const amrex::Real k_f = - 23000 * exp((1.05) * logT - (1648.03458051046) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[17]); + // reaction 222: C3H6 + H (+M) <=> nC3H7 (+M) + const amrex::Real k_f = 13300000 * exp(-(1640.83858218945) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + sc[15] + + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 6.26e+26 * exp(-6.66 * logT - 3522.51666063304 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 0.000763358778625954) + exp(-48097 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[34]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[16] + g_RT[17])) * (sc[6] * sc[16]); + Corr * k_f * exp(-(g_RT[2] + g_RT[34] - g_RT[35])) * (refC) * (sc[35]); const amrex::Real qdot = qf - qr; wdot[2] -= qdot; - wdot[6] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; + wdot[34] -= qdot; + wdot[35] += qdot; } { - // reaction 80: CH2O + O <=> HCO + OH - const amrex::Real k_f = 39000000 * exp(-(1781.38699694871) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[17]); + // reaction 29: CO + O (+M) <=> CO2 (+M) + const amrex::Real k_f = 13620 * exp(-(1199.66853127845) * invT); + amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (11) * sc[7] + + (0.75) * sc[20] + (2.6) * sc[21]; + const amrex::Real redP = + Corr / k_f * 1173000000000 * exp(-2.79 * logT - 2108.98104638758 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[3] * sc[20]); const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[16] + g_RT[17])) * (sc[4] * sc[16]); + Corr * k_f * exp(-(g_RT[3] + g_RT[20] - g_RT[21])) * (refC) * (sc[21]); const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[4] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; + wdot[20] -= qdot; + wdot[21] += qdot; } { - // reaction 81: CH2O + OH <=> H2O + HCO + // reaction 127: C2H2 (+M) <=> H2CC (+M) const amrex::Real k_f = - 3430 * exp((1.18) * logT - (-224.93784961471) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[16] + g_RT[17])) * (sc[7] * sc[16]); + 800000000000000 * exp((-0.52) * logT - (25538.2457895895) * invT); + amrex::Real Corr = mixture + sc[6] + (5) * sc[7] + sc[15] + (0.5) * sc[20] + + sc[21] + (1.5) * sc[22] + (1.5) * sc[25] + (2) * sc[27]; + const amrex::Real redP = + Corr / k_f * 2450000000 * exp(-0.64 * logT - 25009.8682904946 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[22]); + const amrex::Real qr = Corr * k_f * exp(-(g_RT[22] - g_RT[23])) * (sc[23]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[7] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; + wdot[22] -= qdot; + wdot[23] += qdot; } { - // reaction 82: CH2O + O2 <=> HCO + HO2 - const amrex::Real k_f = 100000000 * exp(-(20128.6666321888) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[17]); + // reaction 4: 2 H + M <=> H2 + M + const amrex::Real k_f = 1780000 * exp((-1) * logT); + const amrex::Real Corr = + mixture + (-0.37) * sc[0] + (-1) * sc[6] + (-1) * sc[7] + (-1) * sc[21]; + const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[16] + g_RT[17])) * (sc[5] * sc[16]); + Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC) * (sc[6]); const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[9] -= qdot; - wdot[16] += qdot; - wdot[17] -= qdot; + wdot[2] -= 2.000000 * qdot; + wdot[6] += qdot; } { - // reaction 83: CH2O + HO2 <=> H2O2 + HCO - const amrex::Real k_f = 1000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[17]); + // reaction 5: 2 H + H2 <=> H2 + H2 + const amrex::Real k_f = 90000 * exp((-0.6) * logT); + const amrex::Real qf = k_f * ((sc[2] * sc[2]) * sc[6]); const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[8] - g_RT[16] + g_RT[17])) * (sc[8] * sc[16]); + k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC) * ((sc[6] * sc[6])); const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[8] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; + wdot[2] -= 2.000000 * qdot; + wdot[6] += qdot; } { - // reaction 84: CH + CH2O <=> CH2CO + H - const amrex::Real k_f = 94600000 * exp(-(-259.156582889431) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[17]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[11] + g_RT[17] - g_RT[29])) * - (sc[2] * sc[29]); + // reaction 6: 2 H + H2O <=> H2 + H2O + const amrex::Real k_f = 56240000 * exp((-1.25) * logT); + const amrex::Real qf = k_f * ((sc[2] * sc[2]) * sc[7]); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC) * (sc[6] * sc[7]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[11] -= qdot; - wdot[17] -= qdot; - wdot[29] += qdot; + wdot[2] -= 2.000000 * qdot; + wdot[6] += qdot; } { - // reaction 86: CH3 + O <=> CH2O + H - const amrex::Real k_f = 84300000; - const amrex::Real qf = k_f * (sc[3] * sc[14]); + // reaction 7: 2 H + CO2 <=> H2 + CO2 + const amrex::Real k_f = 550000000 * exp((-2) * logT); + const amrex::Real qf = k_f * ((sc[2] * sc[2]) * sc[21]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[14] - g_RT[17])) * (sc[2] * sc[17]); + k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC) * (sc[6] * sc[21]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[14] -= qdot; - wdot[17] += qdot; + wdot[2] -= 2.000000 * qdot; + wdot[6] += qdot; } { - // reaction 88: CH3 + OH <=> CH2 + H2O - const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[14]); + // reaction 8: H + OH + M <=> H2O + M + const amrex::Real k_f = 44000000000 * exp((-2) * logT); + const amrex::Real Corr = mixture + (-0.62) * sc[0] + sc[6] + (5.3) * sc[7] + + (0.75) * sc[20] + (2.6) * sc[21]; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[4]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[12] + g_RT[14])) * (sc[7] * sc[12]); + Corr * k_f * exp(-(g_RT[2] + g_RT[4] - g_RT[7])) * (refC) * (sc[7]); const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; wdot[4] -= qdot; wdot[7] += qdot; - wdot[12] += qdot; - wdot[14] -= qdot; } { - // reaction 89: CH3 + OH <=> CH2* + H2O - const amrex::Real k_f = 25010000; - const amrex::Real qf = k_f * (sc[4] * sc[14]); + // reaction 9: H + O + M <=> OH + M + const amrex::Real k_f = 9428000 * exp((-1) * logT); + const amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (11) * sc[7] + + (0.75) * sc[20] + (2.6) * sc[21]; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[3]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[13] + g_RT[14])) * (sc[7] * sc[13]); + Corr * k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[4])) * (refC) * (sc[4]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[7] += qdot; - wdot[13] += qdot; - wdot[14] -= qdot; + wdot[2] -= qdot; + wdot[3] -= qdot; + wdot[4] += qdot; } { - // reaction 90: CH3 + O2 <=> CH3O + O - const amrex::Real k_f = 30830000 * exp(-(14492.6399751759) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[14]); + // reaction 10: 2 O + M <=> O2 + M + const amrex::Real k_f = 120000 * exp((-1) * logT); + const amrex::Real Corr = mixture + (-0.17) * sc[0] + (1.4) * sc[6] + + (14.4) * sc[7] + (0.75) * sc[20] + (2.6) * sc[21]; + const amrex::Real qf = Corr * k_f * ((sc[3] * sc[3])); const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[14] - g_RT[18])) * (sc[3] * sc[18]); + Corr * k_f * exp(-(2.000000 * g_RT[3] - g_RT[9])) * (refC) * (sc[9]); const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[9] -= qdot; - wdot[14] -= qdot; - wdot[18] += qdot; + wdot[3] -= 2.000000 * qdot; + wdot[9] += qdot; } { - // reaction 91: CH3 + O2 <=> CH2O + OH - const amrex::Real k_f = 36000 * exp(-(4498.75699229419) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[9] + g_RT[14] - g_RT[17])) * (sc[4] * sc[17]); + // reaction 38: HCO + M <=> CO + H + M + const amrex::Real k_f = + 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); + const amrex::Real Corr = + mixture + sc[6] + (-1) * sc[7] + (0.75) * sc[20] + (2.6) * sc[21]; + const amrex::Real qf = Corr * k_f * (sc[16]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] + g_RT[16] - g_RT[20])) * + (refCinv) * (sc[2] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[9] -= qdot; - wdot[14] -= qdot; - wdot[17] += qdot; + wdot[2] += qdot; + wdot[16] -= qdot; + wdot[20] += qdot; } { - // reaction 92: CH3 + HO2 <=> CH4 + O2 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[5] * sc[14]); - const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[9] + g_RT[14] - g_RT[15])) * (sc[9] * sc[15]); + // reaction 39: HCO + H2O <=> CO + H + H2O + const amrex::Real k_f = + 2244000000000 * exp((-1) * logT - (8554.68331868023) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[16]); + const amrex::Real qr = k_f * exp(-(-g_RT[2] + g_RT[16] - g_RT[20])) * + (refCinv) * (sc[2] * sc[7] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[9] += qdot; - wdot[14] -= qdot; - wdot[15] += qdot; + wdot[2] += qdot; + wdot[16] -= qdot; + wdot[20] += qdot; } { - // reaction 93: CH3 + HO2 <=> CH3O + OH - const amrex::Real k_f = 13400000; - const amrex::Real qf = k_f * (sc[5] * sc[14]); + // reaction 245: NO + O + M <=> NO2 + M + const amrex::Real k_f = 106000000 * exp((-1.41) * logT); + const amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + + sc[15] + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real qf = Corr * k_f * (sc[3] * sc[38]); const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[14] - g_RT[18])) * (sc[4] * sc[18]); + Corr * k_f * exp(-(g_RT[3] + g_RT[38] - g_RT[39])) * (refC) * (sc[39]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[14] -= qdot; - wdot[18] += qdot; + wdot[3] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; } { - // reaction 94: CH3 + H2O2 <=> CH4 + HO2 + // reaction 252: NCO + M <=> CO + N + M + const amrex::Real k_f = 310000000 * exp(-(27198.8607867451) * invT); + const amrex::Real Corr = mixture + (-0.3) * sc[0] + sc[6] + (5) * sc[7] + + sc[15] + (0.5) * sc[20] + sc[21] + (2) * sc[27]; + const amrex::Real qf = Corr * k_f * (sc[42]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[20] - g_RT[37] + g_RT[42])) * (refCinv) * + (sc[20] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[20] += qdot; + wdot[37] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 0: H + O2 <=> O + OH const amrex::Real k_f = - 0.0245 * exp((2.47) * logT - (2606.66232886845) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[14]); + 26440000000 * exp((-0.6707) * logT - (8575.31520197823) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[9]); const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[8] + g_RT[14] - g_RT[15])) * (sc[5] * sc[15]); + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[9])) * (sc[3] * sc[4]); const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[8] -= qdot; - wdot[14] -= qdot; - wdot[15] += qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[4] += qdot; + wdot[9] -= qdot; } { - // reaction 95: C + CH3 <=> C2H2 + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[10] * sc[14]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[10] + g_RT[14] - g_RT[22])) * - (sc[2] * sc[22]); + // reaction 1: H2 + O <=> H + OH + const amrex::Real k_f = + 0.04589 * exp((2.7) * logT - (3150.13632793755) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[6]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[4] + g_RT[6])) * (sc[2] * sc[4]); const amrex::Real qdot = qf - qr; wdot[2] += qdot; - wdot[10] -= qdot; - wdot[14] -= qdot; - wdot[22] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[6] -= qdot; } { - // reaction 96: CH + CH3 <=> C2H3 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[11] * sc[14]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[11] + g_RT[14] - g_RT[24])) * - (sc[2] * sc[24]); + // reaction 2: H2 + OH <=> H + H2O + const amrex::Real k_f = + 173.4 * exp((1.51) * logT - (1726.03316371019) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[6]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[6] - g_RT[7])) * (sc[2] * sc[7]); const amrex::Real qdot = qf - qr; wdot[2] += qdot; - wdot[11] -= qdot; - wdot[14] -= qdot; - wdot[24] += qdot; + wdot[4] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; } { - // reaction 97: CH3 + HCO <=> CH4 + CO - const amrex::Real k_f = 8480000; - const amrex::Real qf = k_f * (sc[14] * sc[16]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[15] + g_RT[16] - g_RT[20])) * - (sc[15] * sc[20]); + // reaction 3: 2 OH <=> H2O + O + const amrex::Real k_f = + 0.03973 * exp((2.4) * logT - (-1061.78716484796) * invT); + const amrex::Real qf = k_f * ((sc[4] * sc[4])); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[4] - g_RT[7])) * (sc[3] * sc[7]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[15] += qdot; - wdot[16] -= qdot; - wdot[20] += qdot; + wdot[3] += qdot; + wdot[4] -= 2.000000 * qdot; + wdot[7] += qdot; } { - // reaction 98: CH2O + CH3 <=> CH4 + HCO + // reaction 12: H2 + O2 <=> H + HO2 const amrex::Real k_f = - 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[17]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[15] - g_RT[16] + g_RT[17])) * - (sc[15] * sc[16]); + 0.5916 * exp((2.433) * logT - (26923.0980538841) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] - g_RT[5] + g_RT[6] + g_RT[9])) * (sc[2] * sc[5]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[15] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; + wdot[2] += qdot; + wdot[5] += qdot; + wdot[6] -= qdot; + wdot[9] -= qdot; } { - // reaction 99: CH2 + CH3 <=> C2H4 + H - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[12] * sc[14]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[12] + g_RT[14] - g_RT[25])) * - (sc[2] * sc[25]); + // reaction 14: H + HO2 <=> H2O + O + const amrex::Real k_f = 3970000 * exp(-(337.658382754967) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[5]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[5] - g_RT[7])) * (sc[3] * sc[7]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[12] -= qdot; - wdot[14] -= qdot; - wdot[25] += qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[5] -= qdot; + wdot[7] += qdot; } { - // reaction 100: CH2* + CH3 <=> C2H4 + H - const amrex::Real k_f = 12000000 * exp(-(-286.83349950869) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[14]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[13] + g_RT[14] - g_RT[25])) * - (sc[2] * sc[25]); + // reaction 15: H + HO2 <=> 2 OH + const amrex::Real k_f = 74850000 * exp(-(148.448916412392) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[5]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - 2.000000 * g_RT[4] + g_RT[5])) * ((sc[4] * sc[4])); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[13] -= qdot; - wdot[14] -= qdot; - wdot[25] += qdot; + wdot[2] -= qdot; + wdot[4] += 2.000000 * qdot; + wdot[5] -= qdot; } { - // reaction 102: 2 CH3 <=> C2H5 + H - const amrex::Real k_f = - 4990000 * exp((0.1) * logT - (5334.09665753003) * invT); - const amrex::Real qf = k_f * ((sc[14] * sc[14])); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + 2.000000 * g_RT[14] - g_RT[26])) * - (sc[2] * sc[26]); + // reaction 16: HO2 + O <=> O2 + OH + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[3] * sc[5]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[5] - g_RT[9])) * (sc[4] * sc[9]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[14] -= 2.000000 * qdot; - wdot[26] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[9] += qdot; } { - // reaction 103: CH3 + HCCO <=> C2H4 + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[14] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[20] - g_RT[25] + g_RT[28])) * - (sc[20] * sc[25]); + // reaction 17: 2 HO2 <=> H2O2 + O2 + const amrex::Real k_f = 130000 * exp(-(-820.243165261693) * invT); + const amrex::Real qf = k_f * ((sc[5] * sc[5])); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[5] - g_RT[8] - g_RT[9])) * (sc[8] * sc[9]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[20] += qdot; - wdot[25] += qdot; - wdot[28] -= qdot; + wdot[5] -= 2.000000 * qdot; + wdot[8] += qdot; + wdot[9] += qdot; } { - // reaction 105: CH3O + H <=> CH2O + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[2] * sc[18]); + // reaction 18: 2 HO2 <=> H2O2 + O2 + const amrex::Real k_f = 365800000 * exp(-(6038.59998965664) * invT); + const amrex::Real qf = k_f * ((sc[5] * sc[5])); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[17] + g_RT[18])) * (sc[6] * sc[17]); + k_f * exp(-(2.000000 * g_RT[5] - g_RT[8] - g_RT[9])) * (sc[8] * sc[9]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[17] += qdot; - wdot[18] -= qdot; + wdot[5] -= 2.000000 * qdot; + wdot[8] += qdot; + wdot[9] += qdot; } { - // reaction 106: CH3O + H <=> CH3 + OH - const amrex::Real k_f = 32000000; - const amrex::Real qf = k_f * (sc[2] * sc[18]); + // reaction 19: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = + 1410000000000 * exp((-1.76) * logT - (30.1929999482832) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[5]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[14] + g_RT[18])) * (sc[4] * sc[14]); + k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])) * (sc[7] * sc[9]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[14] += qdot; - wdot[18] -= qdot; + wdot[4] -= qdot; + wdot[5] -= qdot; + wdot[7] += qdot; + wdot[9] += qdot; } { - // reaction 107: CH3O + H <=> CH2* + H2O - const amrex::Real k_f = 16000000; - const amrex::Real qf = k_f * (sc[2] * sc[18]); + // reaction 20: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = + 1.12e+79 * exp((-22.3) * logT - (13536.528310147) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[5]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[13] + g_RT[18])) * (sc[7] * sc[13]); + k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])) * (sc[7] * sc[9]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; + wdot[4] -= qdot; + wdot[5] -= qdot; wdot[7] += qdot; - wdot[13] += qdot; - wdot[18] -= qdot; + wdot[9] += qdot; } { - // reaction 108: CH3O + O <=> CH2O + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[3] * sc[18]); + // reaction 21: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = + 5.37e+64 * exp((-16.72) * logT - (16555.8283049753) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[5]); const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[17] + g_RT[18])) * (sc[4] * sc[17]); + k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])) * (sc[7] * sc[9]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[17] += qdot; - wdot[18] -= qdot; + wdot[4] -= qdot; + wdot[5] -= qdot; + wdot[7] += qdot; + wdot[9] += qdot; } { - // reaction 109: CH3O + OH <=> CH2O + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[4] * sc[18]); + // reaction 22: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = + 2510000 * exp((2) * logT - (20128.6666321888) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[5]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[17] + g_RT[18])) * (sc[7] * sc[17]); + k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])) * (sc[7] * sc[9]); const amrex::Real qdot = qf - qr; wdot[4] -= qdot; + wdot[5] -= qdot; wdot[7] += qdot; - wdot[17] += qdot; - wdot[18] -= qdot; + wdot[9] += qdot; } { - // reaction 110: CH3O + O2 <=> CH2O + HO2 + // reaction 23: HO2 + OH <=> H2O + O2 const amrex::Real k_f = - 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[18]); + 1e+130 * exp((-40) * logT - (17511.9399700042) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[5]); const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[17] + g_RT[18])) * (sc[5] * sc[17]); + k_f * exp(-(g_RT[4] + g_RT[5] - g_RT[7] - g_RT[9])) * (sc[7] * sc[9]); const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[9] -= qdot; - wdot[17] += qdot; - wdot[18] -= qdot; + wdot[4] -= qdot; + wdot[5] -= qdot; + wdot[7] += qdot; + wdot[9] += qdot; } { - // reaction 111: CH4 + H <=> CH3 + H2 - const amrex::Real k_f = - 660 * exp((1.62) * logT - (5454.86865732316) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[15]); + // reaction 24: H + H2O2 <=> H2 + HO2 + const amrex::Real k_f = 6.05 * exp((2) * logT - (2616.72666218454) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[8]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[14] + g_RT[15])) * (sc[6] * sc[14]); + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[6] + g_RT[8])) * (sc[5] * sc[6]); const amrex::Real qdot = qf - qr; wdot[2] -= qdot; + wdot[5] += qdot; wdot[6] += qdot; - wdot[14] += qdot; - wdot[15] -= qdot; + wdot[8] -= qdot; } { - // reaction 112: CH4 + O <=> CH3 + OH - const amrex::Real k_f = - 1020 * exp((1.5) * logT - (4327.66332592059) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[15]); + // reaction 25: H + H2O2 <=> H2O + OH + const amrex::Real k_f = 24100000 * exp(-(1997.77016324474) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[8]); const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[14] + g_RT[15])) * (sc[4] * sc[14]); + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[8])) * (sc[4] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[7] += qdot; + wdot[8] -= qdot; + } + + { + // reaction 26: H2O2 + O <=> HO2 + OH + const amrex::Real k_f = 9.63 * exp((2) * logT - (1997.77016324474) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[8]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[5] + g_RT[8])) * (sc[4] * sc[5]); const amrex::Real qdot = qf - qr; wdot[3] -= qdot; wdot[4] += qdot; - wdot[14] += qdot; - wdot[15] -= qdot; + wdot[5] += qdot; + wdot[8] -= qdot; } { - // reaction 113: CH4 + OH <=> CH3 + H2O - const amrex::Real k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[15]); + // reaction 27: H2O2 + OH <=> H2O + HO2 + const amrex::Real k_f = 2000000 * exp(-(214.873516298615) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[8]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[14] + g_RT[15])) * (sc[7] * sc[14]); + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[8])) * (sc[5] * sc[7]); const amrex::Real qdot = qf - qr; wdot[4] -= qdot; + wdot[5] += qdot; wdot[7] += qdot; - wdot[14] += qdot; - wdot[15] -= qdot; + wdot[8] -= qdot; } { - // reaction 114: CH + CH4 <=> C2H4 + H - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[11] * sc[15]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[11] + g_RT[15] - g_RT[25])) * - (sc[2] * sc[25]); + // reaction 28: H2O2 + OH <=> H2O + HO2 + const amrex::Real k_f = + 2.67e+35 * exp((-7) * logT - (18920.9466342575) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[8]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[8])) * (sc[5] * sc[7]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[11] -= qdot; - wdot[15] -= qdot; - wdot[25] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[7] += qdot; + wdot[8] -= qdot; } { - // reaction 115: CH2 + CH4 <=> 2 CH3 - const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[15]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - 2.000000 * g_RT[14] + g_RT[15])) * - ((sc[14] * sc[14])); + // reaction 30: CO + OH <=> CO2 + H + const amrex::Real k_f = + 0.07046 * exp((2.053) * logT - (-178.979071526765) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[20] - g_RT[21])) * (sc[2] * sc[21]); const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[14] += 2.000000 * qdot; - wdot[15] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[20] -= qdot; + wdot[21] += qdot; } { - // reaction 116: CH2* + CH4 <=> 2 CH3 - const amrex::Real k_f = 16000000 * exp(-(-286.83349950869) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[15]); - const amrex::Real qr = k_f * - exp(-(g_RT[13] - 2.000000 * g_RT[14] + g_RT[15])) * - ((sc[14] * sc[14])); + // reaction 31: CO + OH <=> CO2 + H + const amrex::Real k_f = + 5757000 * exp((-0.664) * logT - (166.98238621398) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[20] - g_RT[21])) * (sc[2] * sc[21]); const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[14] += 2.000000 * qdot; - wdot[15] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[20] -= qdot; + wdot[21] += qdot; } { - // reaction 117: CH3OH + H <=> CH3O + H2 - const amrex::Real k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[19]); + // reaction 32: CO + O2 <=> CO2 + O + const amrex::Real k_f = 1119000 * exp(-(24003.4349588851) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[20]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[18] + g_RT[19])) * (sc[6] * sc[18]); + k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[20] - g_RT[21])) * (sc[3] * sc[21]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[18] += qdot; - wdot[19] -= qdot; + wdot[3] += qdot; + wdot[9] -= qdot; + wdot[20] -= qdot; + wdot[21] += qdot; } { - // reaction 118: CH3OH + O <=> CH3O + OH - const amrex::Real k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[19]); + // reaction 33: CO + HO2 <=> CO2 + OH + const amrex::Real k_f = + 0.157 * exp((2.18) * logT - (9029.02038003442) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[20]); const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[18] + g_RT[19])) * (sc[4] * sc[18]); + k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[20] - g_RT[21])) * (sc[4] * sc[21]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; wdot[4] += qdot; - wdot[18] += qdot; - wdot[19] -= qdot; + wdot[5] -= qdot; + wdot[20] -= qdot; + wdot[21] += qdot; } { - // reaction 119: CH3OH + OH <=> CH3O + H2O - const amrex::Real k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[19]); + // reaction 34: H + HCO <=> CO + H2 + const amrex::Real k_f = 120000000; + const amrex::Real qf = k_f * (sc[2] * sc[16]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[18] + g_RT[19])) * (sc[7] * sc[18]); + k_f * exp(-(g_RT[2] - g_RT[6] + g_RT[16] - g_RT[20])) * (sc[6] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[7] += qdot; - wdot[18] += qdot; - wdot[19] -= qdot; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[16] -= qdot; + wdot[20] += qdot; } { - // reaction 120: CH3 + CH3OH <=> CH3O + CH4 - const amrex::Real k_f = 10 * exp((1.5) * logT - (5001.97365809891) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[19]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[15] - g_RT[18] + g_RT[19])) * - (sc[15] * sc[18]); + // reaction 35: HCO + O <=> CO + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[16] - g_RT[20])) * (sc[4] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[15] += qdot; - wdot[18] += qdot; - wdot[19] -= qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[16] -= qdot; + wdot[20] += qdot; } { - // reaction 121: H + HCCO <=> CH2* + CO - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[2] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[13] - g_RT[20] + g_RT[28])) * - (sc[13] * sc[20]); + // reaction 36: HCO + O <=> CO2 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[16]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[16] - g_RT[21])) * (sc[2] * sc[21]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[13] += qdot; - wdot[20] += qdot; - wdot[28] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[16] -= qdot; + wdot[21] += qdot; } { - // reaction 122: HCCO + O <=> 2 CO + H - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[3] * sc[28]); + // reaction 37: HCO + OH <=> CO + H2O + const amrex::Real k_f = 30200000; + const amrex::Real qf = k_f * (sc[4] * sc[16]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - 2.000000 * g_RT[20] + g_RT[28])) * - (refCinv) * (sc[2] * (sc[20] * sc[20])); + k_f * exp(-(g_RT[4] - g_RT[7] + g_RT[16] - g_RT[20])) * (sc[7] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[20] += 2.000000 * qdot; - wdot[28] -= qdot; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[16] -= qdot; + wdot[20] += qdot; } { - // reaction 123: HCCO + O2 <=> 2 CO + OH - const amrex::Real k_f = 1600000 * exp(-(429.747032597231) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[28]); + // reaction 40: HCO + O2 <=> CO + HO2 + const amrex::Real k_f = + 12040 * exp((0.807) * logT - (-365.838516040031) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[16]); const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[9] - 2.000000 * g_RT[20] + g_RT[28])) * - (refCinv) * (sc[4] * (sc[20] * sc[20])); + k_f * exp(-(-g_RT[5] + g_RT[9] + g_RT[16] - g_RT[20])) * (sc[5] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; + wdot[5] += qdot; wdot[9] -= qdot; - wdot[20] += 2.000000 * qdot; - wdot[28] -= qdot; + wdot[16] -= qdot; + wdot[20] += qdot; } { - // reaction 124: CH + HCCO <=> C2H2 + CO + // reaction 42: C + OH <=> CO + H const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[11] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[20] - g_RT[22] + g_RT[28])) * - (sc[20] * sc[22]); + const amrex::Real qf = k_f * (sc[4] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[10] - g_RT[20])) * (sc[2] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[10] -= qdot; wdot[20] += qdot; - wdot[22] += qdot; - wdot[28] -= qdot; } { - // reaction 125: CH2 + HCCO <=> C2H3 + CO - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[12] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[20] - g_RT[24] + g_RT[28])) * - (sc[20] * sc[24]); + // reaction 43: C + O2 <=> CO + O + const amrex::Real k_f = 58000000 * exp(-(289.852799503519) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[10] - g_RT[20])) * (sc[3] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; + wdot[3] += qdot; + wdot[9] -= qdot; + wdot[10] -= qdot; wdot[20] += qdot; - wdot[24] += qdot; - wdot[28] -= qdot; } { - // reaction 126: 2 HCCO <=> C2H2 + 2 CO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * ((sc[28] * sc[28])); + // reaction 44: CH + H <=> C + H2 + const amrex::Real k_f = 110000000; + const amrex::Real qf = k_f * (sc[2] * sc[11]); const amrex::Real qr = - k_f * exp(-(-2.000000 * g_RT[20] - g_RT[22] + 2.000000 * g_RT[28])) * - (refCinv) * ((sc[20] * sc[20]) * sc[22]); + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[10] + g_RT[11])) * (sc[6] * sc[10]); const amrex::Real qdot = qf - qr; - wdot[20] += 2.000000 * qdot; - wdot[22] += qdot; - wdot[28] -= 2.000000 * qdot; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[10] += qdot; + wdot[11] -= qdot; } { - // reaction 129: C2H2 + O <=> CH2 + CO - const amrex::Real k_f = 4.08 * exp((2) * logT - (956.111665028967) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[22]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[12] - g_RT[20] + g_RT[22])) * - (sc[12] * sc[20]); + // reaction 45: CH + O <=> CO + H + const amrex::Real k_f = 57000000; + const amrex::Real qf = k_f * (sc[3] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[11] - g_RT[20])) * (sc[2] * sc[20]); const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[3] -= qdot; - wdot[12] += qdot; + wdot[11] -= qdot; wdot[20] += qdot; - wdot[22] -= qdot; } { - // reaction 130: C2H2 + O <=> H + HCCO - const amrex::Real k_f = 16.32 * exp((2) * logT - (956.111665028967) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[22]); + // reaction 46: CH + OH <=> H + HCO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[4] * sc[11]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[22] - g_RT[28])) * (sc[2] * sc[28]); + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[11] - g_RT[16])) * (sc[2] * sc[16]); const amrex::Real qdot = qf - qr; wdot[2] += qdot; - wdot[3] -= qdot; - wdot[22] -= qdot; - wdot[28] += qdot; + wdot[4] -= qdot; + wdot[11] -= qdot; + wdot[16] += qdot; } { - // reaction 131: C2H2 + OH <=> CH2CO + H + // reaction 47: CH + H2 <=> CH2 + H const amrex::Real k_f = - 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[22]); + 110.7 * exp((1.79) * logT - (840.371831893882) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[11]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[22] - g_RT[29])) * (sc[2] * sc[29]); + k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[11] - g_RT[12])) * (sc[2] * sc[12]); const amrex::Real qdot = qf - qr; wdot[2] += qdot; - wdot[4] -= qdot; - wdot[22] -= qdot; - wdot[29] += qdot; + wdot[6] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; } { - // reaction 132: C2H2 + OH <=> CH3 + CO - const amrex::Real k_f = - 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[22]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[14] - g_RT[20] + g_RT[22])) * - (sc[14] * sc[20]); + // reaction 48: CH + H2O <=> CH2O + H + const amrex::Real k_f = 5710000 * exp(-(-379.928582682563) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[11] - g_RT[17])) * (sc[2] * sc[17]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[14] += qdot; - wdot[20] += qdot; - wdot[22] -= qdot; + wdot[2] += qdot; + wdot[7] -= qdot; + wdot[11] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 49: CH + O2 <=> HCO + O + const amrex::Real k_f = 33000000; + const amrex::Real qf = k_f * (sc[9] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[11] - g_RT[16])) * (sc[3] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[9] -= qdot; + wdot[11] -= qdot; + wdot[16] += qdot; } { - // reaction 133: C2H2 + HCO <=> C2H3 + CO - const amrex::Real k_f = 10 * exp((2) * logT - (3019.29999482832) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[22]); + // reaction 51: CH + CO2 <=> CO + HCO + const amrex::Real k_f = 3400000 * exp(-(347.219499405257) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[21]); const amrex::Real qr = k_f * - exp(-(g_RT[16] - g_RT[20] + g_RT[22] - g_RT[24])) * - (sc[20] * sc[24]); + exp(-(g_RT[11] - g_RT[16] - g_RT[20] + g_RT[21])) * + (sc[16] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; + wdot[11] -= qdot; + wdot[16] += qdot; wdot[20] += qdot; - wdot[22] -= qdot; - wdot[24] += qdot; + wdot[21] -= qdot; } { - // reaction 134: C2H2 + CH3 <=> H + aC3H4 - const amrex::Real k_f = - 5140 * exp((0.86) * logT - (11147.758797572) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[22]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[14] + g_RT[22] - g_RT[32])) * - (sc[2] * sc[32]); + // reaction 54: CH2 + O <=> H + HCO + const amrex::Real k_f = 80000000; + const amrex::Real qf = k_f * (sc[3] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[16])) * (sc[2] * sc[16]); const amrex::Real qdot = qf - qr; wdot[2] += qdot; - wdot[14] -= qdot; - wdot[22] -= qdot; - wdot[32] += qdot; + wdot[3] -= qdot; + wdot[12] -= qdot; + wdot[16] += qdot; } { - // reaction 135: C2H2 + CH3 <=> aC3H5 - const amrex::Real k_f = - 2.68e+47 * exp((-12.82) * logT - (17979.9314692026) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[22]); + // reaction 55: CH2 + OH <=> CH2O + H + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[12]); const amrex::Real qr = - k_f * exp(-(g_RT[14] + g_RT[22] - g_RT[33])) * (refC) * (sc[33]); + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[12] - g_RT[17])) * (sc[2] * sc[17]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[22] -= qdot; - wdot[33] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[12] -= qdot; + wdot[17] += qdot; } { - // reaction 136: H + H2CC <=> C2H2 + H - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[2] * sc[23]); + // reaction 56: CH2 + OH <=> CH + H2O + const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[12]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[2] - g_RT[22] + g_RT[23])) * (sc[2] * sc[22]); + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[11] + g_RT[12])) * (sc[7] * sc[11]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[2] += qdot; - wdot[22] += qdot; - wdot[23] -= qdot; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; } { - // reaction 137: H2CC + OH <=> CH2CO + H - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[4] * sc[23]); + // reaction 57: CH2 + H2 <=> CH3 + H + const amrex::Real k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[12]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[23] - g_RT[29])) * (sc[2] * sc[29]); + k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[12] - g_RT[14])) * (sc[2] * sc[14]); const amrex::Real qdot = qf - qr; wdot[2] += qdot; - wdot[4] -= qdot; - wdot[23] -= qdot; - wdot[29] += qdot; + wdot[6] -= qdot; + wdot[12] -= qdot; + wdot[14] += qdot; } { - // reaction 138: H2CC + O2 <=> 2 HCO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[9] * sc[23]); - const amrex::Real qr = k_f * - exp(-(g_RT[9] - 2.000000 * g_RT[16] + g_RT[23])) * - ((sc[16] * sc[16])); + // reaction 58: CH2 + O2 <=> HCO + OH + const amrex::Real k_f = 10600000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[9] + g_RT[12] - g_RT[16])) * (sc[4] * sc[16]); const amrex::Real qdot = qf - qr; + wdot[4] += qdot; wdot[9] -= qdot; - wdot[16] += 2.000000 * qdot; - wdot[23] -= qdot; + wdot[12] -= qdot; + wdot[16] += qdot; } { - // reaction 140: CH2CO + H <=> H2 + HCCO - const amrex::Real k_f = 50000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[29]); + // reaction 59: CH2 + O2 <=> CO2 + 2 H + const amrex::Real k_f = 2640000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[12]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[28] + g_RT[29])) * (sc[6] * sc[28]); + k_f * exp(-(-2.000000 * g_RT[2] + g_RT[9] + g_RT[12] - g_RT[21])) * + (refCinv) * ((sc[2] * sc[2]) * sc[21]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[28] += qdot; - wdot[29] -= qdot; + wdot[2] += 2.000000 * qdot; + wdot[9] -= qdot; + wdot[12] -= qdot; + wdot[21] += qdot; } { - // reaction 141: CH2CO + H <=> CH3 + CO - const amrex::Real k_f = - 1500 * exp((1.43) * logT - (1353.6528310147) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[29]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[20] + g_RT[29])) * - (sc[14] * sc[20]); + // reaction 60: CH2 + HO2 <=> CH2O + OH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[5] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[12] - g_RT[17])) * (sc[4] * sc[17]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[20] += qdot; - wdot[29] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[12] -= qdot; + wdot[17] += qdot; } { - // reaction 142: CH2CO + O <=> HCCO + OH - const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[29]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[28] + g_RT[29])) * (sc[4] * sc[28]); + // reaction 62: CH + CH2 <=> C2H2 + H + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[11] * sc[12]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[11] + g_RT[12] - g_RT[22])) * + (sc[2] * sc[22]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[28] += qdot; - wdot[29] -= qdot; + wdot[2] += qdot; + wdot[11] -= qdot; + wdot[12] -= qdot; + wdot[22] += qdot; } { - // reaction 143: CH2CO + O <=> CH2 + CO2 - const amrex::Real k_f = 1750000 * exp(-(679.342498836372) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[29]); + // reaction 63: 2 CH2 <=> C2H2 + H2 + const amrex::Real k_f = 32000000; + const amrex::Real qf = k_f * ((sc[12] * sc[12])); const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[12] - g_RT[21] + g_RT[29])) * - (sc[12] * sc[21]); + exp(-(-g_RT[6] + 2.000000 * g_RT[12] - g_RT[22])) * + (sc[6] * sc[22]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[12] += qdot; - wdot[21] += qdot; - wdot[29] -= qdot; + wdot[6] += qdot; + wdot[12] -= 2.000000 * qdot; + wdot[22] += qdot; } { - // reaction 144: CH2CO + OH <=> H2O + HCCO - const amrex::Real k_f = 7500000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[29]); + // reaction 64: CH2* + N2 <=> CH2 + N2 + const amrex::Real k_f = 15000000 * exp(-(301.929999482832) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[13]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[28] + g_RT[29])) * (sc[7] * sc[28]); + k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[12] + g_RT[13])) * (sc[1] * sc[12]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[7] += qdot; - wdot[28] += qdot; - wdot[29] -= qdot; + wdot[1] -= qdot; + wdot[1] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; } { - // reaction 146: C2H3 + H <=> C2H2 + H2 - const amrex::Real k_f = 90000000; - const amrex::Real qf = k_f * (sc[2] * sc[24]); + // reaction 65: AR + CH2* <=> AR + CH2 + const amrex::Real k_f = 9000000 * exp(-(301.929999482832) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[13]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[22] + g_RT[24])) * (sc[6] * sc[22]); + k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[12] + g_RT[13])) * (sc[0] * sc[12]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; } { - // reaction 147: C2H3 + H <=> H2 + H2CC - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[2] * sc[24]); + // reaction 66: CH2* + H <=> CH + H2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[13]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[23] + g_RT[24])) * (sc[6] * sc[23]); + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[11] + g_RT[13])) * (sc[6] * sc[11]); const amrex::Real qdot = qf - qr; wdot[2] -= qdot; wdot[6] += qdot; - wdot[23] += qdot; - wdot[24] -= qdot; + wdot[11] += qdot; + wdot[13] -= qdot; } { - // reaction 148: C2H3 + O <=> CH2CO + H - const amrex::Real k_f = 48000000; - const amrex::Real qf = k_f * (sc[3] * sc[24]); + // reaction 67: CH2* + O <=> CO + H2 + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[3] * sc[13]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[24] - g_RT[29])) * (sc[2] * sc[29]); + k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[13] - g_RT[20])) * (sc[6] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; wdot[3] -= qdot; - wdot[24] -= qdot; - wdot[29] += qdot; + wdot[6] += qdot; + wdot[13] -= qdot; + wdot[20] += qdot; } { - // reaction 149: C2H3 + O <=> CH3 + CO - const amrex::Real k_f = 48000000; - const amrex::Real qf = k_f * (sc[3] * sc[24]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[14] - g_RT[20] + g_RT[24])) * - (sc[14] * sc[20]); + // reaction 68: CH2* + O <=> H + HCO + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[3] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[13] - g_RT[16])) * (sc[2] * sc[16]); const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[3] -= qdot; - wdot[14] += qdot; - wdot[20] += qdot; - wdot[24] -= qdot; + wdot[13] -= qdot; + wdot[16] += qdot; } - - { - // reaction 150: C2H3 + OH <=> C2H2 + H2O - const amrex::Real k_f = 30110000; - const amrex::Real qf = k_f * (sc[4] * sc[24]); + + { + // reaction 69: CH2* + OH <=> CH2O + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[4] * sc[13]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[22] + g_RT[24])) * (sc[7] * sc[22]); + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[13] - g_RT[17])) * (sc[2] * sc[17]); const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[4] -= qdot; - wdot[7] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; + wdot[13] -= qdot; + wdot[17] += qdot; } { - // reaction 151: C2H3 + O2 <=> C2H2 + HO2 - const amrex::Real k_f = - 1.34 * exp((1.61) * logT - (-192.93326966953) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[24]); + // reaction 70: CH2* + H2 <=> CH3 + H + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[6] * sc[13]); const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[22] + g_RT[24])) * (sc[5] * sc[22]); + k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[13] - g_RT[14])) * (sc[2] * sc[14]); const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[9] -= qdot; - wdot[22] += qdot; - wdot[24] -= qdot; + wdot[2] += qdot; + wdot[6] -= qdot; + wdot[13] -= qdot; + wdot[14] += qdot; } { - // reaction 152: C2H3 + O2 <=> CH2CHO + O - const amrex::Real k_f = - 300000 * exp((0.29) * logT - (5.53538332385192) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[24]); + // reaction 71: CH2* + O2 <=> CO + H + OH + const amrex::Real k_f = 28000000; + const amrex::Real qf = k_f * (sc[9] * sc[13]); const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[24] - g_RT[30])) * (sc[3] * sc[30]); + k_f * exp(-(-g_RT[2] - g_RT[4] + g_RT[9] + g_RT[13] - g_RT[20])) * + (refCinv) * (sc[2] * sc[4] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[3] += qdot; + wdot[2] += qdot; + wdot[4] += qdot; wdot[9] -= qdot; - wdot[24] -= qdot; - wdot[30] += qdot; + wdot[13] -= qdot; + wdot[20] += qdot; } { - // reaction 153: C2H3 + O2 <=> CH2O + HCO - const amrex::Real k_f = - 46000000000 * exp((-1.39) * logT - (508.248832462767) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[24]); - const amrex::Real qr = k_f * - exp(-(g_RT[9] - g_RT[16] - g_RT[17] + g_RT[24])) * - (sc[16] * sc[17]); + // reaction 72: CH2* + O2 <=> CO + H2O + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[9] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[7] + g_RT[9] + g_RT[13] - g_RT[20])) * (sc[7] * sc[20]); const amrex::Real qdot = qf - qr; + wdot[7] += qdot; wdot[9] -= qdot; - wdot[16] += qdot; - wdot[17] += qdot; - wdot[24] -= qdot; + wdot[13] -= qdot; + wdot[20] += qdot; } { - // reaction 154: C2H3 + HO2 <=> CH2CHO + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[5] * sc[24]); + // reaction 74: CH2* + H2O <=> CH2 + H2O + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[7] * sc[13]); const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[24] - g_RT[30])) * (sc[4] * sc[30]); + k_f * exp(-(g_RT[7] - g_RT[7] - g_RT[12] + g_RT[13])) * (sc[7] * sc[12]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[24] -= qdot; - wdot[30] += qdot; + wdot[7] -= qdot; + wdot[7] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; } { - // reaction 155: C2H3 + H2O2 <=> C2H4 + HO2 - const amrex::Real k_f = 12100 * exp(-(-299.917132819613) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[24]); - const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[8] + g_RT[24] - g_RT[25])) * (sc[5] * sc[25]); + // reaction 75: CH2* + CO <=> CH2 + CO + const amrex::Real k_f = 9000000; + const amrex::Real qf = k_f * (sc[13] * sc[20]); + const amrex::Real qr = k_f * + exp(-(-g_RT[12] + g_RT[13] + g_RT[20] - g_RT[20])) * + (sc[12] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[8] -= qdot; - wdot[24] -= qdot; - wdot[25] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[20] -= qdot; + wdot[20] += qdot; } { - // reaction 156: C2H3 + HCO <=> C2H4 + CO - const amrex::Real k_f = 90330000; - const amrex::Real qf = k_f * (sc[16] * sc[24]); + // reaction 76: CH2* + CO2 <=> CH2 + CO2 + const amrex::Real k_f = 7000000; + const amrex::Real qf = k_f * (sc[13] * sc[21]); const amrex::Real qr = k_f * - exp(-(g_RT[16] - g_RT[20] + g_RT[24] - g_RT[25])) * - (sc[20] * sc[25]); + exp(-(-g_RT[12] + g_RT[13] + g_RT[21] - g_RT[21])) * + (sc[12] * sc[21]); const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[20] += qdot; - wdot[24] -= qdot; - wdot[25] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[21] -= qdot; + wdot[21] += qdot; } { - // reaction 157: C2H3 + CH3 <=> C2H2 + CH4 - const amrex::Real k_f = 392000; - const amrex::Real qf = k_f * (sc[14] * sc[24]); + // reaction 77: CH2* + CO2 <=> CH2O + CO + const amrex::Real k_f = 14000000; + const amrex::Real qf = k_f * (sc[13] * sc[21]); const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[15] - g_RT[22] + g_RT[24])) * - (sc[15] * sc[22]); + exp(-(g_RT[13] - g_RT[17] - g_RT[20] + g_RT[21])) * + (sc[17] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[15] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; + wdot[13] -= qdot; + wdot[17] += qdot; + wdot[20] += qdot; + wdot[21] -= qdot; } { - // reaction 159: C2H3 + CH3 <=> H + aC3H5 + // reaction 79: CH2O + H <=> H2 + HCO const amrex::Real k_f = - 1.5e+18 * exp((-2.83) * logT - (9368.88788395227) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[24]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[14] + g_RT[24] - g_RT[33])) * - (sc[2] * sc[33]); + 23000 * exp((1.05) * logT - (1648.03458051046) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[16] + g_RT[17])) * (sc[6] * sc[16]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[14] -= qdot; - wdot[24] -= qdot; - wdot[33] += qdot; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; } { - // reaction 160: 2 C2H3 <=> C2H2 + C2H4 - const amrex::Real k_f = 960000; - const amrex::Real qf = k_f * ((sc[24] * sc[24])); - const amrex::Real qr = k_f * - exp(-(-g_RT[22] + 2.000000 * g_RT[24] - g_RT[25])) * - (sc[22] * sc[25]); + // reaction 80: CH2O + O <=> HCO + OH + const amrex::Real k_f = 39000000 * exp(-(1781.38699694871) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[16] + g_RT[17])) * (sc[4] * sc[16]); const amrex::Real qdot = qf - qr; - wdot[22] += qdot; - wdot[24] -= 2.000000 * qdot; - wdot[25] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; } { - // reaction 161: CH2CHO <=> CH3 + CO + // reaction 81: CH2O + OH <=> H2O + HCO const amrex::Real k_f = - 7.8e+41 * exp((-9.147) * logT - (23600.8616262414) * invT); - const amrex::Real qf = k_f * (sc[30]); - const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[20] + g_RT[30])) * - (refCinv) * (sc[14] * sc[20]); + 3430 * exp((1.18) * logT - (-224.93784961471) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[16] + g_RT[17])) * (sc[7] * sc[16]); const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[20] += qdot; - wdot[30] -= qdot; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; } { - // reaction 162: CH2CHO + H <=> CH3 + HCO - const amrex::Real k_f = 90000000; - const amrex::Real qf = k_f * (sc[2] * sc[30]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[16] + g_RT[30])) * - (sc[14] * sc[16]); + // reaction 82: CH2O + O2 <=> HCO + HO2 + const amrex::Real k_f = 100000000 * exp(-(20128.6666321888) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[17]); + const amrex::Real qr = + k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[16] + g_RT[17])) * (sc[5] * sc[16]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; + wdot[5] += qdot; + wdot[9] -= qdot; wdot[16] += qdot; - wdot[30] -= qdot; + wdot[17] -= qdot; } { - // reaction 163: CH2CHO + H <=> CH2CO + H2 - const amrex::Real k_f = 20000000 * exp(-(2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[30]); + // reaction 83: CH2O + HO2 <=> H2O2 + HCO + const amrex::Real k_f = 1000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[17]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[29] + g_RT[30])) * (sc[6] * sc[29]); + k_f * exp(-(g_RT[5] - g_RT[8] - g_RT[16] + g_RT[17])) * (sc[8] * sc[16]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; + wdot[5] -= qdot; + wdot[8] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 84: CH + CH2O <=> CH2CO + H + const amrex::Real k_f = 94600000 * exp(-(-259.156582889431) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[17]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[11] + g_RT[17] - g_RT[29])) * + (sc[2] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[11] -= qdot; + wdot[17] -= qdot; wdot[29] += qdot; - wdot[30] -= qdot; } { - // reaction 164: CH2CHO + O <=> CH2CO + OH - const amrex::Real k_f = 20000000 * exp(-(2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[30]); + // reaction 86: CH3 + O <=> CH2O + H + const amrex::Real k_f = 84300000; + const amrex::Real qf = k_f * (sc[3] * sc[14]); const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[29] + g_RT[30])) * (sc[4] * sc[29]); + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[14] - g_RT[17])) * (sc[2] * sc[17]); const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[3] -= qdot; - wdot[4] += qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[14] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 88: CH3 + OH <=> CH2 + H2O + const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[12] + g_RT[14])) * (sc[7] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[12] += qdot; + wdot[14] -= qdot; } { - // reaction 165: CH2CHO + OH <=> CH2CO + H2O - const amrex::Real k_f = 10000000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[30]); + // reaction 89: CH3 + OH <=> CH2* + H2O + const amrex::Real k_f = 25010000; + const amrex::Real qf = k_f * (sc[4] * sc[14]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[29] + g_RT[30])) * (sc[7] * sc[29]); + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[13] + g_RT[14])) * (sc[7] * sc[13]); const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[7] += qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[13] += qdot; + wdot[14] -= qdot; } { - // reaction 166: CH2CHO + O2 <=> CH2CO + HO2 - const amrex::Real k_f = 140000; - const amrex::Real qf = k_f * (sc[9] * sc[30]); + // reaction 90: CH3 + O2 <=> CH3O + O + const amrex::Real k_f = 30830000 * exp(-(14492.6399751759) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[14]); const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[29] + g_RT[30])) * (sc[5] * sc[29]); + k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[14] - g_RT[18])) * (sc[3] * sc[18]); const amrex::Real qdot = qf - qr; - wdot[5] += qdot; + wdot[3] += qdot; wdot[9] -= qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[14] -= qdot; + wdot[18] += qdot; } { - // reaction 167: CH2CHO + O2 <=> CH2O + CO + OH - const amrex::Real k_f = 18000; - const amrex::Real qf = k_f * (sc[9] * sc[30]); + // reaction 91: CH3 + O2 <=> CH2O + OH + const amrex::Real k_f = 36000 * exp(-(4498.75699229419) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[14]); const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[9] - g_RT[17] - g_RT[20] + g_RT[30])) * - (refCinv) * (sc[4] * sc[17] * sc[20]); + k_f * exp(-(-g_RT[4] + g_RT[9] + g_RT[14] - g_RT[17])) * (sc[4] * sc[17]); const amrex::Real qdot = qf - qr; wdot[4] += qdot; wdot[9] -= qdot; + wdot[14] -= qdot; wdot[17] += qdot; - wdot[20] += qdot; - wdot[30] -= qdot; } { - // reaction 168: CH2OCH2 <=> CH3 + HCO - const amrex::Real k_f = 36300000000000 * exp(-(28783.99328403) * invT); - const amrex::Real qf = k_f * (sc[31]); - const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[16] + g_RT[31])) * - (refCinv) * (sc[14] * sc[16]); + // reaction 92: CH3 + HO2 <=> CH4 + O2 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[5] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - g_RT[9] + g_RT[14] - g_RT[15])) * (sc[9] * sc[15]); const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[16] += qdot; - wdot[31] -= qdot; + wdot[5] -= qdot; + wdot[9] += qdot; + wdot[14] -= qdot; + wdot[15] += qdot; } { - // reaction 169: CH2OCH2 <=> CH4 + CO - const amrex::Real k_f = 12100000000000 * exp(-(28783.99328403) * invT); - const amrex::Real qf = k_f * (sc[31]); - const amrex::Real qr = k_f * exp(-(-g_RT[15] - g_RT[20] + g_RT[31])) * - (refCinv) * (sc[15] * sc[20]); + // reaction 93: CH3 + HO2 <=> CH3O + OH + const amrex::Real k_f = 13400000; + const amrex::Real qf = k_f * (sc[5] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[14] - g_RT[18])) * (sc[4] * sc[18]); const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[20] += qdot; - wdot[31] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[14] -= qdot; + wdot[18] += qdot; } { - // reaction 170: CH2OCH2 + H <=> C2H3 + H2O - const amrex::Real k_f = 5000 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[31]); + // reaction 94: CH3 + H2O2 <=> CH4 + HO2 + const amrex::Real k_f = + 0.0245 * exp((2.47) * logT - (2606.66232886845) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[14]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[24] + g_RT[31])) * (sc[7] * sc[24]); + k_f * exp(-(-g_RT[5] + g_RT[8] + g_RT[14] - g_RT[15])) * (sc[5] * sc[15]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[7] += qdot; - wdot[24] += qdot; - wdot[31] -= qdot; + wdot[5] += qdot; + wdot[8] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; } { - // reaction 171: CH2OCH2 + H <=> C2H4 + OH - const amrex::Real k_f = 95100 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[31]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[25] + g_RT[31])) * (sc[4] * sc[25]); + // reaction 95: C + CH3 <=> C2H2 + H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[10] * sc[14]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[10] + g_RT[14] - g_RT[22])) * + (sc[2] * sc[22]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[25] += qdot; - wdot[31] -= qdot; + wdot[2] += qdot; + wdot[10] -= qdot; + wdot[14] -= qdot; + wdot[22] += qdot; } { - // reaction 174: C2H4 + H <=> C2H3 + H2 - const amrex::Real k_f = - 50.7 * exp((1.9) * logT - (6516.65582217112) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[25]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[24] + g_RT[25])) * (sc[6] * sc[24]); + // reaction 96: CH + CH3 <=> C2H3 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[11] * sc[14]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[11] + g_RT[14] - g_RT[24])) * + (sc[2] * sc[24]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; + wdot[2] += qdot; + wdot[11] -= qdot; + wdot[14] -= qdot; wdot[24] += qdot; - wdot[25] -= qdot; } { - // reaction 175: C2H4 + O <=> C2H3 + OH - const amrex::Real k_f = - 15.1 * exp((1.9) * logT - (1882.03033010965) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[25]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[24] + g_RT[25])) * (sc[4] * sc[24]); + // reaction 97: CH3 + HCO <=> CH4 + CO + const amrex::Real k_f = 8480000; + const amrex::Real qf = k_f * (sc[14] * sc[16]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[15] + g_RT[16] - g_RT[20])) * + (sc[15] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[24] += qdot; - wdot[25] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + wdot[16] -= qdot; + wdot[20] += qdot; } { - // reaction 176: C2H4 + O <=> CH3 + HCO + // reaction 98: CH2O + CH3 <=> CH4 + HCO const amrex::Real k_f = - 19.2 * exp((1.83) * logT - (110.707666477038) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[25]); + 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[17]); const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[14] - g_RT[16] + g_RT[25])) * - (sc[14] * sc[16]); + exp(-(g_RT[14] - g_RT[15] - g_RT[16] + g_RT[17])) * + (sc[15] * sc[16]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[14] += qdot; + wdot[14] -= qdot; + wdot[15] += qdot; wdot[16] += qdot; - wdot[25] -= qdot; + wdot[17] -= qdot; } { - // reaction 177: C2H4 + O <=> CH2 + CH2O - const amrex::Real k_f = - 0.384 * exp((1.83) * logT - (110.707666477038) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[25]); + // reaction 99: CH2 + CH3 <=> C2H4 + H + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[12] * sc[14]); const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[12] - g_RT[17] + g_RT[25])) * - (sc[12] * sc[17]); + exp(-(-g_RT[2] + g_RT[12] + g_RT[14] - g_RT[25])) * + (sc[2] * sc[25]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[12] += qdot; - wdot[17] += qdot; - wdot[25] -= qdot; + wdot[2] += qdot; + wdot[12] -= qdot; + wdot[14] -= qdot; + wdot[25] += qdot; } { - // reaction 178: C2H4 + OH <=> C2H3 + H2O - const amrex::Real k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[25]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[24] + g_RT[25])) * (sc[7] * sc[24]); + // reaction 100: CH2* + CH3 <=> C2H4 + H + const amrex::Real k_f = 12000000 * exp(-(-286.83349950869) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[14]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[13] + g_RT[14] - g_RT[25])) * + (sc[2] * sc[25]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[7] += qdot; - wdot[24] += qdot; - wdot[25] -= qdot; + wdot[2] += qdot; + wdot[13] -= qdot; + wdot[14] -= qdot; + wdot[25] += qdot; } { - // reaction 179: C2H4 + HCO <=> C2H5 + CO - const amrex::Real k_f = 10 * exp((2) * logT - (4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[25]); + // reaction 102: 2 CH3 <=> C2H5 + H + const amrex::Real k_f = + 4990000 * exp((0.1) * logT - (5334.09665753003) * invT); + const amrex::Real qf = k_f * ((sc[14] * sc[14])); const amrex::Real qr = k_f * - exp(-(g_RT[16] - g_RT[20] + g_RT[25] - g_RT[26])) * - (sc[20] * sc[26]); + exp(-(-g_RT[2] + 2.000000 * g_RT[14] - g_RT[26])) * + (sc[2] * sc[26]); const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[20] += qdot; - wdot[25] -= qdot; + wdot[2] += qdot; + wdot[14] -= 2.000000 * qdot; wdot[26] += qdot; } { - // reaction 180: C2H4 + CH <=> H + aC3H4 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[11] * sc[25]); + // reaction 103: CH3 + HCCO <=> C2H4 + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[14] * sc[28]); const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[11] + g_RT[25] - g_RT[32])) * - (sc[2] * sc[32]); + exp(-(g_RT[14] - g_RT[20] - g_RT[25] + g_RT[28])) * + (sc[20] * sc[25]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[11] -= qdot; - wdot[25] -= qdot; - wdot[32] += qdot; + wdot[14] -= qdot; + wdot[20] += qdot; + wdot[25] += qdot; + wdot[28] -= qdot; } { - // reaction 181: C2H4 + CH2 <=> H + aC3H5 - const amrex::Real k_f = 20000000 * exp(-(3019.29999482832) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[25]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[12] + g_RT[25] - g_RT[33])) * - (sc[2] * sc[33]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[12] -= qdot; - wdot[25] -= qdot; - wdot[33] += qdot; + // reaction 105: CH3O + H <=> CH2O + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[2] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[17] + g_RT[18])) * (sc[6] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; } { - // reaction 182: C2H4 + CH2* <=> CH4 + H2CC - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[13] * sc[25]); - const amrex::Real qr = k_f * - exp(-(g_RT[13] - g_RT[15] - g_RT[23] + g_RT[25])) * - (sc[15] * sc[23]); + // reaction 106: CH3O + H <=> CH3 + OH + const amrex::Real k_f = 32000000; + const amrex::Real qf = k_f * (sc[2] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[14] + g_RT[18])) * (sc[4] * sc[14]); const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[15] += qdot; - wdot[23] += qdot; - wdot[25] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[14] += qdot; + wdot[18] -= qdot; } { - // reaction 183: C2H4 + CH2* <=> H + aC3H5 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[13] * sc[25]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[13] + g_RT[25] - g_RT[33])) * - (sc[2] * sc[33]); + // reaction 107: CH3O + H <=> CH2* + H2O + const amrex::Real k_f = 16000000; + const amrex::Real qf = k_f * (sc[2] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[13] + g_RT[18])) * (sc[7] * sc[13]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[13] -= qdot; - wdot[25] -= qdot; - wdot[33] += qdot; + wdot[2] -= qdot; + wdot[7] += qdot; + wdot[13] += qdot; + wdot[18] -= qdot; } { - // reaction 184: C2H4 + CH3 <=> C2H3 + CH4 - const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[25]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[15] - g_RT[24] + g_RT[25])) * - (sc[15] * sc[24]); + // reaction 108: CH3O + O <=> CH2O + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[3] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[17] + g_RT[18])) * (sc[4] * sc[17]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[15] += qdot; - wdot[24] += qdot; - wdot[25] -= qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; } { - // reaction 185: C2H4 + CH3 <=> nC3H7 - const amrex::Real k_f = 330000 * exp(-(3874.76832669634) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[25]); + // reaction 109: CH3O + OH <=> CH2O + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[4] * sc[18]); const amrex::Real qr = - k_f * exp(-(g_RT[14] + g_RT[25] - g_RT[35])) * (refC) * (sc[35]); + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[17] + g_RT[18])) * (sc[7] * sc[17]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[25] -= qdot; - wdot[35] += qdot; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; } { - // reaction 186: C2H4 + O2 <=> C2H3 + HO2 - const amrex::Real k_f = 42200000 * exp(-(30595.573280927) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[25]); + // reaction 110: CH3O + O2 <=> CH2O + HO2 + const amrex::Real k_f = + 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[18]); const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[24] + g_RT[25])) * (sc[5] * sc[24]); + k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[17] + g_RT[18])) * (sc[5] * sc[17]); const amrex::Real qdot = qf - qr; wdot[5] += qdot; wdot[9] -= qdot; - wdot[24] += qdot; - wdot[25] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; } { - // reaction 187: C2H4 + HO2 <=> CH2OCH2 + OH - const amrex::Real k_f = 2820000 * exp(-(8605.00498526071) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[25]); + // reaction 111: CH4 + H <=> CH3 + H2 + const amrex::Real k_f = + 660 * exp((1.62) * logT - (5454.86865732316) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[15]); const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[25] - g_RT[31])) * (sc[4] * sc[31]); + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[14] + g_RT[15])) * (sc[6] * sc[14]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[25] -= qdot; - wdot[31] += qdot; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[14] += qdot; + wdot[15] -= qdot; } { - // reaction 189: C2H5 + H <=> C2H4 + H2 - const amrex::Real k_f = 2000000; - const amrex::Real qf = k_f * (sc[2] * sc[26]); + // reaction 112: CH4 + O <=> CH3 + OH + const amrex::Real k_f = + 1020 * exp((1.5) * logT - (4327.66332592059) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[15]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[25] + g_RT[26])) * (sc[6] * sc[25]); + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[14] + g_RT[15])) * (sc[4] * sc[14]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[25] += qdot; - wdot[26] -= qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[14] += qdot; + wdot[15] -= qdot; } { - // reaction 190: C2H5 + O <=> CH2O + CH3 - const amrex::Real k_f = 16040000; - const amrex::Real qf = k_f * (sc[3] * sc[26]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[14] - g_RT[17] + g_RT[26])) * - (sc[14] * sc[17]); + // reaction 113: CH4 + OH <=> CH3 + H2O + const amrex::Real k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[14] + g_RT[15])) * (sc[7] * sc[14]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; + wdot[4] -= qdot; + wdot[7] += qdot; wdot[14] += qdot; - wdot[17] += qdot; - wdot[26] -= qdot; + wdot[15] -= qdot; } { - // reaction 191: C2H5 + O2 <=> C2H4 + HO2 - const amrex::Real k_f = 20000; - const amrex::Real qf = k_f * (sc[9] * sc[26]); - const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[25] + g_RT[26])) * (sc[5] * sc[25]); + // reaction 114: CH + CH4 <=> C2H4 + H + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[11] * sc[15]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[11] + g_RT[15] - g_RT[25])) * + (sc[2] * sc[25]); const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[9] -= qdot; + wdot[2] += qdot; + wdot[11] -= qdot; + wdot[15] -= qdot; wdot[25] += qdot; - wdot[26] -= qdot; } { - // reaction 192: C2H5 + HO2 <=> C2H6 + O2 - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[5] * sc[26]); - const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[9] + g_RT[26] - g_RT[27])) * (sc[9] * sc[27]); + // reaction 115: CH2 + CH4 <=> 2 CH3 + const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[15]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - 2.000000 * g_RT[14] + g_RT[15])) * + ((sc[14] * sc[14])); const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[9] += qdot; - wdot[26] -= qdot; - wdot[27] += qdot; + wdot[12] -= qdot; + wdot[14] += 2.000000 * qdot; + wdot[15] -= qdot; } { - // reaction 193: C2H5 + HO2 <=> C2H4 + H2O2 - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[5] * sc[26]); + // reaction 116: CH2* + CH4 <=> 2 CH3 + const amrex::Real k_f = 16000000 * exp(-(-286.83349950869) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[15]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - 2.000000 * g_RT[14] + g_RT[15])) * + ((sc[14] * sc[14])); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += 2.000000 * qdot; + wdot[15] -= qdot; + } + + { + // reaction 117: CH3OH + H <=> CH3O + H2 + const amrex::Real k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[19]); const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[8] - g_RT[25] + g_RT[26])) * (sc[8] * sc[25]); + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[18] + g_RT[19])) * (sc[6] * sc[18]); const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[8] += qdot; - wdot[25] += qdot; - wdot[26] -= qdot; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[18] += qdot; + wdot[19] -= qdot; } { - // reaction 194: C2H5 + HO2 <=> CH2O + CH3 + OH - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[5] * sc[26]); + // reaction 118: CH3OH + O <=> CH3O + OH + const amrex::Real k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[14] - g_RT[17] + g_RT[26])) * - (refCinv) * (sc[4] * sc[14] * sc[17]); + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[18] + g_RT[19])) * (sc[4] * sc[18]); const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[14] += qdot; - wdot[17] += qdot; - wdot[26] -= qdot; + wdot[18] += qdot; + wdot[19] -= qdot; } { - // reaction 195: C2H5 + H2O2 <=> C2H6 + HO2 - const amrex::Real k_f = 8700 * exp(-(490.133032493797) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[26]); + // reaction 119: CH3OH + OH <=> CH3O + H2O + const amrex::Real k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[19]); const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[8] + g_RT[26] - g_RT[27])) * (sc[5] * sc[27]); + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[18] + g_RT[19])) * (sc[7] * sc[18]); const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[8] -= qdot; - wdot[26] -= qdot; - wdot[27] += qdot; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[18] += qdot; + wdot[19] -= qdot; } { - // reaction 197: C2H3 + C2H5 <=> CH3 + aC3H5 - const amrex::Real k_f = - 3.9e+26 * exp((-5.22) * logT - (9937.0194996458) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[26]); + // reaction 120: CH3 + CH3OH <=> CH3O + CH4 + const amrex::Real k_f = 10 * exp((1.5) * logT - (5001.97365809891) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[19]); const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[24] + g_RT[26] - g_RT[33])) * - (sc[14] * sc[33]); + exp(-(g_RT[14] - g_RT[15] - g_RT[18] + g_RT[19])) * + (sc[15] * sc[18]); const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[24] -= qdot; - wdot[26] -= qdot; - wdot[33] += qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + wdot[18] += qdot; + wdot[19] -= qdot; } { - // reaction 198: C2H6 + H <=> C2H5 + H2 - const amrex::Real k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[27]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[26] + g_RT[27])) * (sc[6] * sc[26]); + // reaction 121: H + HCCO <=> CH2* + CO + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[2] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[13] - g_RT[20] + g_RT[28])) * + (sc[13] * sc[20]); const amrex::Real qdot = qf - qr; wdot[2] -= qdot; - wdot[6] += qdot; - wdot[26] += qdot; - wdot[27] -= qdot; + wdot[13] += qdot; + wdot[20] += qdot; + wdot[28] -= qdot; } { - // reaction 199: C2H6 + O <=> C2H5 + OH - const amrex::Real k_f = - 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[27]); + // reaction 122: HCCO + O <=> 2 CO + H + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[3] * sc[28]); const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[26] + g_RT[27])) * (sc[4] * sc[26]); + k_f * exp(-(-g_RT[2] + g_RT[3] - 2.000000 * g_RT[20] + g_RT[28])) * + (refCinv) * (sc[2] * (sc[20] * sc[20])); const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[3] -= qdot; - wdot[4] += qdot; - wdot[26] += qdot; - wdot[27] -= qdot; + wdot[20] += 2.000000 * qdot; + wdot[28] -= qdot; } { - // reaction 200: C2H6 + OH <=> C2H5 + H2O - const amrex::Real k_f = - 3.54 * exp((2.12) * logT - (437.798499250106) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[27]); + // reaction 123: HCCO + O2 <=> 2 CO + OH + const amrex::Real k_f = 1600000 * exp(-(429.747032597231) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[28]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[26] + g_RT[27])) * (sc[7] * sc[26]); + k_f * exp(-(-g_RT[4] + g_RT[9] - 2.000000 * g_RT[20] + g_RT[28])) * + (refCinv) * (sc[4] * (sc[20] * sc[20])); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[7] += qdot; - wdot[26] += qdot; - wdot[27] -= qdot; + wdot[4] += qdot; + wdot[9] -= qdot; + wdot[20] += 2.000000 * qdot; + wdot[28] -= qdot; } { - // reaction 201: C2H6 + CH2* <=> C2H5 + CH3 - const amrex::Real k_f = 40000000 * exp(-(-276.769166192596) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[27]); + // reaction 124: CH + HCCO <=> C2H2 + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[11] * sc[28]); const amrex::Real qr = k_f * - exp(-(g_RT[13] - g_RT[14] - g_RT[26] + g_RT[27])) * - (sc[14] * sc[26]); + exp(-(g_RT[11] - g_RT[20] - g_RT[22] + g_RT[28])) * + (sc[20] * sc[22]); const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[14] += qdot; - wdot[26] += qdot; - wdot[27] -= qdot; + wdot[11] -= qdot; + wdot[20] += qdot; + wdot[22] += qdot; + wdot[28] -= qdot; } { - // reaction 202: C2H6 + CH3 <=> C2H5 + CH4 - const amrex::Real k_f = - 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[27]); + // reaction 125: CH2 + HCCO <=> C2H3 + CO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[12] * sc[28]); const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[15] - g_RT[26] + g_RT[27])) * - (sc[15] * sc[26]); + exp(-(g_RT[12] - g_RT[20] - g_RT[24] + g_RT[28])) * + (sc[20] * sc[24]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[15] += qdot; - wdot[26] += qdot; - wdot[27] -= qdot; + wdot[12] -= qdot; + wdot[20] += qdot; + wdot[24] += qdot; + wdot[28] -= qdot; } { - // reaction 204: CH3O2 + HO2 <=> CH2O + H2O + O2 - const amrex::Real k_f = 18000 * exp(-(-720.103048766554) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[43]); + // reaction 126: 2 HCCO <=> C2H2 + 2 CO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * ((sc[28] * sc[28])); const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[7] - g_RT[9] - g_RT[17] + g_RT[43])) * - (refCinv) * (sc[7] * sc[9] * sc[17]); + k_f * exp(-(-2.000000 * g_RT[20] - g_RT[22] + 2.000000 * g_RT[28])) * + (refCinv) * ((sc[20] * sc[20]) * sc[22]); const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - wdot[17] += qdot; - wdot[43] -= qdot; + wdot[20] += 2.000000 * qdot; + wdot[22] += qdot; + wdot[28] -= 2.000000 * qdot; } { - // reaction 205: 2 CH3O2 <=> CH2O + CH3OH + O2 - const amrex::Real k_f = 1046 * exp(-(-1806.04461357314) * invT); - const amrex::Real qf = k_f * ((sc[43] * sc[43])); - const amrex::Real qr = - k_f * exp(-(-g_RT[9] - g_RT[17] - g_RT[19] + 2.000000 * g_RT[43])) * - (refCinv) * (sc[9] * sc[17] * sc[19]); + // reaction 129: C2H2 + O <=> CH2 + CO + const amrex::Real k_f = 4.08 * exp((2) * logT - (956.111665028967) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[22]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[12] - g_RT[20] + g_RT[22])) * + (sc[12] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[17] += qdot; - wdot[19] += qdot; - wdot[43] -= 2.000000 * qdot; + wdot[3] -= qdot; + wdot[12] += qdot; + wdot[20] += qdot; + wdot[22] -= qdot; } { - // reaction 206: 2 CH3O2 <=> 2 CH3O + O2 - const amrex::Real k_f = 77410 * exp(-(-30.6962166140879) * invT); - const amrex::Real qf = k_f * ((sc[43] * sc[43])); + // reaction 130: C2H2 + O <=> H + HCCO + const amrex::Real k_f = 16.32 * exp((2) * logT - (956.111665028967) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[22]); const amrex::Real qr = - k_f * exp(-(-g_RT[9] - 2.000000 * g_RT[18] + 2.000000 * g_RT[43])) * - (refCinv) * (sc[9] * (sc[18] * sc[18])); + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[22] - g_RT[28])) * (sc[2] * sc[28]); const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[18] += 2.000000 * qdot; - wdot[43] -= 2.000000 * qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[22] -= qdot; + wdot[28] += qdot; } { - // reaction 207: CH3 + CH3O2 <=> 2 CH3O - const amrex::Real k_f = 1000000 * exp(-(-710.038715450459) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[43]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - 2.000000 * g_RT[18] + g_RT[43])) * - ((sc[18] * sc[18])); + // reaction 131: C2H2 + OH <=> CH2CO + H + const amrex::Real k_f = + 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[22] - g_RT[29])) * (sc[2] * sc[29]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[18] += 2.000000 * qdot; - wdot[43] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[22] -= qdot; + wdot[29] += qdot; } { - // reaction 208: CH3O2 + OH <=> CH3OH + O2 - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[4] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[9] - g_RT[19] + g_RT[43])) * (sc[9] * sc[19]); + // reaction 132: C2H2 + OH <=> CH3 + CO + const amrex::Real k_f = + 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[14] - g_RT[20] + g_RT[22])) * + (sc[14] * sc[20]); const amrex::Real qdot = qf - qr; wdot[4] -= qdot; - wdot[9] += qdot; - wdot[19] += qdot; - wdot[43] -= qdot; + wdot[14] += qdot; + wdot[20] += qdot; + wdot[22] -= qdot; } { - // reaction 209: CH3O2 + H <=> CH3O + OH - const amrex::Real k_f = 96000000; - const amrex::Real qf = k_f * (sc[2] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[18] + g_RT[43])) * (sc[4] * sc[18]); + // reaction 133: C2H2 + HCO <=> C2H3 + CO + const amrex::Real k_f = 10 * exp((2) * logT - (3019.29999482832) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[22]); + const amrex::Real qr = k_f * + exp(-(g_RT[16] - g_RT[20] + g_RT[22] - g_RT[24])) * + (sc[20] * sc[24]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[18] += qdot; - wdot[43] -= qdot; + wdot[16] -= qdot; + wdot[20] += qdot; + wdot[22] -= qdot; + wdot[24] += qdot; } { - // reaction 210: CH3O2 + O <=> CH3O + O2 - const amrex::Real k_f = 36000000; - const amrex::Real qf = k_f * (sc[3] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[18] + g_RT[43])) * (sc[9] * sc[18]); + // reaction 134: C2H2 + CH3 <=> H + aC3H4 + const amrex::Real k_f = + 5140 * exp((0.86) * logT - (11147.758797572) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[22]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[14] + g_RT[22] - g_RT[32])) * + (sc[2] * sc[32]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[18] += qdot; - wdot[43] -= qdot; + wdot[2] += qdot; + wdot[14] -= qdot; + wdot[22] -= qdot; + wdot[32] += qdot; } { - // reaction 211: H + aC3H4 <=> aC3H5 + // reaction 135: C2H2 + CH3 <=> aC3H5 const amrex::Real k_f = - 1.52e+53 * exp((-13.54) * logT - (13561.1859267714) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[32]); + 2.68e+47 * exp((-12.82) * logT - (17979.9314692026) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[22]); const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[32] - g_RT[33])) * (refC) * (sc[33]); + k_f * exp(-(g_RT[14] + g_RT[22] - g_RT[33])) * (refC) * (sc[33]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[32] -= qdot; + wdot[14] -= qdot; + wdot[22] -= qdot; wdot[33] += qdot; } { - // reaction 212: O + aC3H4 <=> C2H4 + CO - const amrex::Real k_f = 20 * exp((1.8) * logT - (503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[32]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[20] - g_RT[25] + g_RT[32])) * - (sc[20] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[20] += qdot; - wdot[25] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 214: H + aC3H5 <=> H2 + aC3H4 - const amrex::Real k_f = 18000000; - const amrex::Real qf = k_f * (sc[2] * sc[33]); + // reaction 136: H + H2CC <=> C2H2 + H + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[2] * sc[23]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[32] + g_RT[33])) * (sc[6] * sc[32]); + k_f * exp(-(g_RT[2] - g_RT[2] - g_RT[22] + g_RT[23])) * (sc[2] * sc[22]); const amrex::Real qdot = qf - qr; wdot[2] -= qdot; - wdot[6] += qdot; - wdot[32] += qdot; - wdot[33] -= qdot; + wdot[2] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; } { - // reaction 215: OH + aC3H5 <=> H2O + aC3H4 - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[4] * sc[33]); + // reaction 137: H2CC + OH <=> CH2CO + H + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[23]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[32] + g_RT[33])) * (sc[7] * sc[32]); + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[23] - g_RT[29])) * (sc[2] * sc[29]); const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[4] -= qdot; - wdot[7] += qdot; - wdot[32] += qdot; - wdot[33] -= qdot; + wdot[23] -= qdot; + wdot[29] += qdot; } { - // reaction 216: O2 + aC3H5 <=> HO2 + aC3H4 - const amrex::Real k_f = - 4990000000 * exp((-1.4) * logT - (11286.1433806683) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[33]); - const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[32] + g_RT[33])) * (sc[5] * sc[32]); + // reaction 138: H2CC + O2 <=> 2 HCO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[9] * sc[23]); + const amrex::Real qr = k_f * + exp(-(g_RT[9] - 2.000000 * g_RT[16] + g_RT[23])) * + ((sc[16] * sc[16])); const amrex::Real qdot = qf - qr; - wdot[5] += qdot; wdot[9] -= qdot; - wdot[32] += qdot; - wdot[33] -= qdot; + wdot[16] += 2.000000 * qdot; + wdot[23] -= qdot; } { - // reaction 217: HO2 + aC3H5 <=> C3H6 + O2 - const amrex::Real k_f = 2660000; - const amrex::Real qf = k_f * (sc[5] * sc[33]); + // reaction 140: CH2CO + H <=> H2 + HCCO + const amrex::Real k_f = 50000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[29]); const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[9] + g_RT[33] - g_RT[34])) * (sc[9] * sc[34]); + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[28] + g_RT[29])) * (sc[6] * sc[28]); const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[9] += qdot; - wdot[33] -= qdot; - wdot[34] += qdot; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[28] += qdot; + wdot[29] -= qdot; } { - // reaction 218: HO2 + aC3H5 <=> C2H3 + CH2O + OH - const amrex::Real k_f = 6600000; - const amrex::Real qf = k_f * (sc[5] * sc[33]); + // reaction 141: CH2CO + H <=> CH3 + CO + const amrex::Real k_f = + 1500 * exp((1.43) * logT - (1353.6528310147) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[29]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[20] + g_RT[29])) * + (sc[14] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[20] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 142: CH2CO + O <=> HCCO + OH + const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[29]); const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[17] - g_RT[24] + g_RT[33])) * - (refCinv) * (sc[4] * sc[17] * sc[24]); + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[28] + g_RT[29])) * (sc[4] * sc[28]); const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[17] += qdot; - wdot[24] += qdot; - wdot[33] -= qdot; + wdot[28] += qdot; + wdot[29] -= qdot; } { - // reaction 219: HCO + aC3H5 <=> C3H6 + CO - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[16] * sc[33]); + // reaction 143: CH2CO + O <=> CH2 + CO2 + const amrex::Real k_f = 1750000 * exp(-(679.342498836372) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[29]); const amrex::Real qr = k_f * - exp(-(g_RT[16] - g_RT[20] + g_RT[33] - g_RT[34])) * - (sc[20] * sc[34]); + exp(-(g_RT[3] - g_RT[12] - g_RT[21] + g_RT[29])) * + (sc[12] * sc[21]); const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[20] += qdot; - wdot[33] -= qdot; - wdot[34] += qdot; + wdot[3] -= qdot; + wdot[12] += qdot; + wdot[21] += qdot; + wdot[29] -= qdot; } { - // reaction 221: CH3 + aC3H5 <=> CH4 + aC3H4 - const amrex::Real k_f = - 3000000 * exp((-0.32) * logT - (-65.9213832204183) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[33]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[15] - g_RT[32] + g_RT[33])) * - (sc[15] * sc[32]); + // reaction 144: CH2CO + OH <=> H2O + HCCO + const amrex::Real k_f = 7500000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[28] + g_RT[29])) * (sc[7] * sc[28]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[15] += qdot; - wdot[32] += qdot; - wdot[33] -= qdot; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[28] += qdot; + wdot[29] -= qdot; } { - // reaction 223: C3H6 + H <=> C2H4 + CH3 - const amrex::Real k_f = - 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[34]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[25] + g_RT[34])) * - (sc[14] * sc[25]); + // reaction 146: C2H3 + H <=> C2H2 + H2 + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[2] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[22] + g_RT[24])) * (sc[6] * sc[22]); const amrex::Real qdot = qf - qr; wdot[2] -= qdot; - wdot[14] += qdot; - wdot[25] += qdot; - wdot[34] -= qdot; + wdot[6] += qdot; + wdot[22] += qdot; + wdot[24] -= qdot; } { - // reaction 224: C3H6 + H <=> H2 + aC3H5 - const amrex::Real k_f = - 0.173 * exp((2.5) * logT - (1253.00949785375) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[34]); + // reaction 147: C2H3 + H <=> H2 + H2CC + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[2] * sc[24]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[33] + g_RT[34])) * (sc[6] * sc[33]); + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[23] + g_RT[24])) * (sc[6] * sc[23]); const amrex::Real qdot = qf - qr; wdot[2] -= qdot; wdot[6] += qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; } { - // reaction 225: C3H6 + O <=> CH2CO + CH3 + H - const amrex::Real k_f = 80 * exp((1.65) * logT - (164.551849718143) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[34]); + // reaction 148: C2H3 + O <=> CH2CO + H + const amrex::Real k_f = 48000000; + const amrex::Real qf = k_f * (sc[3] * sc[24]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[29] + g_RT[34])) * - (refCinv) * (sc[2] * sc[14] * sc[29]); + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[24] - g_RT[29])) * (sc[2] * sc[29]); const amrex::Real qdot = qf - qr; wdot[2] += qdot; wdot[3] -= qdot; - wdot[14] += qdot; + wdot[24] -= qdot; wdot[29] += qdot; - wdot[34] -= qdot; } { - // reaction 226: C3H6 + O <=> C2H5 + HCO - const amrex::Real k_f = - 35 * exp((1.65) * logT - (-489.126599162188) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[34]); + // reaction 149: C2H3 + O <=> CH3 + CO + const amrex::Real k_f = 48000000; + const amrex::Real qf = k_f * (sc[3] * sc[24]); const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[16] - g_RT[26] + g_RT[34])) * - (sc[16] * sc[26]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[26] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 227: C3H6 + O <=> OH + aC3H5 - const amrex::Real k_f = - 180000 * exp((0.7) * logT - (2958.91399493175) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[34]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[33] + g_RT[34])) * (sc[4] * sc[33]); + exp(-(g_RT[3] - g_RT[14] - g_RT[20] + g_RT[24])) * + (sc[14] * sc[20]); const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[4] += qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[14] += qdot; + wdot[20] += qdot; + wdot[24] -= qdot; } { - // reaction 228: C3H6 + OH <=> H2O + aC3H5 - const amrex::Real k_f = 3.1 * exp((2) * logT - (-149.958566409806) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[34]); + // reaction 150: C2H3 + OH <=> C2H2 + H2O + const amrex::Real k_f = 30110000; + const amrex::Real qf = k_f * (sc[4] * sc[24]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[33] + g_RT[34])) * (sc[7] * sc[33]); + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[22] + g_RT[24])) * (sc[7] * sc[22]); const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[7] += qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[22] += qdot; + wdot[24] -= qdot; } { - // reaction 229: C3H6 + HO2 <=> H2O2 + aC3H5 + // reaction 151: C2H3 + O2 <=> C2H2 + HO2 const amrex::Real k_f = - 0.0096 * exp((2.6) * logT - (6999.74382134365) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[34]); + 1.34 * exp((1.61) * logT - (-192.93326966953) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[24]); const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[8] - g_RT[33] + g_RT[34])) * (sc[8] * sc[33]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[8] += qdot; - wdot[33] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 230: C3H6 + CH3 <=> CH4 + aC3H5 - const amrex::Real k_f = - 2.2e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[34]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[15] - g_RT[33] + g_RT[34])) * - (sc[15] * sc[33]); + k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[22] + g_RT[24])) * (sc[5] * sc[22]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[15] += qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[5] += qdot; + wdot[9] -= qdot; + wdot[22] += qdot; + wdot[24] -= qdot; } { - // reaction 231: H + nC3H7 <=> C2H5 + CH3 + // reaction 152: C2H3 + O2 <=> CH2CHO + O const amrex::Real k_f = - 3.7e+18 * exp((-2.92) * logT - (6292.72440588802) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[35]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[26] + g_RT[35])) * - (sc[14] * sc[26]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[26] += qdot; - wdot[35] -= qdot; - } - - { - // reaction 232: H + nC3H7 <=> C3H6 + H2 - const amrex::Real k_f = 1800000; - const amrex::Real qf = k_f * (sc[2] * sc[35]); + 300000 * exp((0.29) * logT - (5.53538332385192) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[24]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[34] + g_RT[35])) * (sc[6] * sc[34]); + k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[24] - g_RT[30])) * (sc[3] * sc[30]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[34] += qdot; - wdot[35] -= qdot; + wdot[3] += qdot; + wdot[9] -= qdot; + wdot[24] -= qdot; + wdot[30] += qdot; } { - // reaction 233: O + nC3H7 <=> C2H5 + CH2O - const amrex::Real k_f = 96000000; - const amrex::Real qf = k_f * (sc[3] * sc[35]); + // reaction 153: C2H3 + O2 <=> CH2O + HCO + const amrex::Real k_f = + 46000000000 * exp((-1.39) * logT - (508.248832462767) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[24]); const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[17] - g_RT[26] + g_RT[35])) * - (sc[17] * sc[26]); + exp(-(g_RT[9] - g_RT[16] - g_RT[17] + g_RT[24])) * + (sc[16] * sc[17]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; + wdot[9] -= qdot; + wdot[16] += qdot; wdot[17] += qdot; - wdot[26] += qdot; - wdot[35] -= qdot; + wdot[24] -= qdot; } { - // reaction 234: OH + nC3H7 <=> C3H6 + H2O - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[4] * sc[35]); + // reaction 154: C2H3 + HO2 <=> CH2CHO + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[5] * sc[24]); const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[34] + g_RT[35])) * (sc[7] * sc[34]); + k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[24] - g_RT[30])) * (sc[4] * sc[30]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[7] += qdot; - wdot[34] += qdot; - wdot[35] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[24] -= qdot; + wdot[30] += qdot; } { - // reaction 235: O2 + nC3H7 <=> C3H6 + HO2 - const amrex::Real k_f = 90000; - const amrex::Real qf = k_f * (sc[9] * sc[35]); + // reaction 155: C2H3 + H2O2 <=> C2H4 + HO2 + const amrex::Real k_f = 12100 * exp(-(-299.917132819613) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[24]); const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[34] + g_RT[35])) * (sc[5] * sc[34]); + k_f * exp(-(-g_RT[5] + g_RT[8] + g_RT[24] - g_RT[25])) * (sc[5] * sc[25]); const amrex::Real qdot = qf - qr; wdot[5] += qdot; - wdot[9] -= qdot; - wdot[34] += qdot; - wdot[35] -= qdot; + wdot[8] -= qdot; + wdot[24] -= qdot; + wdot[25] += qdot; } { - // reaction 236: HO2 + nC3H7 <=> C2H5 + CH2O + OH - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[5] * sc[35]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[17] - g_RT[26] + g_RT[35])) * - (refCinv) * (sc[4] * sc[17] * sc[26]); + // reaction 156: C2H3 + HCO <=> C2H4 + CO + const amrex::Real k_f = 90330000; + const amrex::Real qf = k_f * (sc[16] * sc[24]); + const amrex::Real qr = k_f * + exp(-(g_RT[16] - g_RT[20] + g_RT[24] - g_RT[25])) * + (sc[20] * sc[25]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[17] += qdot; - wdot[26] += qdot; - wdot[35] -= qdot; + wdot[16] -= qdot; + wdot[20] += qdot; + wdot[24] -= qdot; + wdot[25] += qdot; } { - // reaction 237: CH3 + nC3H7 <=> C3H6 + CH4 - const amrex::Real k_f = 11000000; - const amrex::Real qf = k_f * (sc[14] * sc[35]); + // reaction 157: C2H3 + CH3 <=> C2H2 + CH4 + const amrex::Real k_f = 392000; + const amrex::Real qf = k_f * (sc[14] * sc[24]); const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[15] - g_RT[34] + g_RT[35])) * - (sc[15] * sc[34]); + exp(-(g_RT[14] - g_RT[15] - g_RT[22] + g_RT[24])) * + (sc[15] * sc[22]); const amrex::Real qdot = qf - qr; wdot[14] -= qdot; wdot[15] += qdot; - wdot[34] += qdot; - wdot[35] -= qdot; + wdot[22] += qdot; + wdot[24] -= qdot; } { - // reaction 238: C4H81 + H <=> C2H4 + C2H5 + // reaction 159: C2H3 + CH3 <=> H + aC3H5 const amrex::Real k_f = - 1.6e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[36]); + 1.5e+18 * exp((-2.83) * logT - (9368.88788395227) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[24]); const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[25] - g_RT[26] + g_RT[36])) * - (sc[25] * sc[26]); + exp(-(-g_RT[2] + g_RT[14] + g_RT[24] - g_RT[33])) * + (sc[2] * sc[33]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; + wdot[2] += qdot; + wdot[14] -= qdot; + wdot[24] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 160: 2 C2H3 <=> C2H2 + C2H4 + const amrex::Real k_f = 960000; + const amrex::Real qf = k_f * ((sc[24] * sc[24])); + const amrex::Real qr = k_f * + exp(-(-g_RT[22] + 2.000000 * g_RT[24] - g_RT[25])) * + (sc[22] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[22] += qdot; + wdot[24] -= 2.000000 * qdot; wdot[25] += qdot; - wdot[26] += qdot; - wdot[36] -= qdot; } { - // reaction 239: C4H81 + H <=> C3H6 + CH3 + // reaction 161: CH2CHO <=> CH3 + CO const amrex::Real k_f = - 3.2e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[36]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[34] + g_RT[36])) * - (sc[14] * sc[34]); + 7.8e+41 * exp((-9.147) * logT - (23600.8616262414) * invT); + const amrex::Real qf = k_f * (sc[30]); + const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[20] + g_RT[30])) * + (refCinv) * (sc[14] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; wdot[14] += qdot; - wdot[34] += qdot; - wdot[36] -= qdot; + wdot[20] += qdot; + wdot[30] -= qdot; } { - // reaction 240: C4H81 + O <=> HCO + nC3H7 - const amrex::Real k_f = - 330 * exp((1.45) * logT - (-202.293099653497) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[36]); + // reaction 162: CH2CHO + H <=> CH3 + HCO + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[2] * sc[30]); const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[16] - g_RT[35] + g_RT[36])) * - (sc[16] * sc[35]); + exp(-(g_RT[2] - g_RT[14] - g_RT[16] + g_RT[30])) * + (sc[14] * sc[16]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; + wdot[2] -= qdot; + wdot[14] += qdot; wdot[16] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[30] -= qdot; } { - // reaction 241: N + NO <=> N2 + O - const amrex::Real k_f = 27000000 * exp(-(178.641916360675) * invT); - const amrex::Real qf = k_f * (sc[37] * sc[38]); + // reaction 163: CH2CHO + H <=> CH2CO + H2 + const amrex::Real k_f = 20000000 * exp(-(2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[30]); const amrex::Real qr = - k_f * exp(-(-g_RT[1] - g_RT[3] + g_RT[37] + g_RT[38])) * (sc[1] * sc[3]); + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[29] + g_RT[30])) * (sc[6] * sc[29]); const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[3] += qdot; - wdot[37] -= qdot; - wdot[38] -= qdot; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; } { - // reaction 242: N + O2 <=> NO + O - const amrex::Real k_f = 9000 * exp((1) * logT - (3270.90832773068) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[37]); + // reaction 164: CH2CHO + O <=> CH2CO + OH + const amrex::Real k_f = 20000000 * exp(-(2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[30]); const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[37] - g_RT[38])) * (sc[3] * sc[38]); + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[29] + g_RT[30])) * (sc[4] * sc[29]); const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[9] -= qdot; - wdot[37] -= qdot; - wdot[38] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; } { - // reaction 243: N + OH <=> H + NO - const amrex::Real k_f = 33600000 * exp(-(193.738416334817) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[37]); + // reaction 165: CH2CHO + OH <=> CH2CO + H2O + const amrex::Real k_f = 10000000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[30]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[37] - g_RT[38])) * (sc[2] * sc[38]); + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[29] + g_RT[30])) * (sc[7] * sc[29]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; wdot[4] -= qdot; - wdot[37] -= qdot; - wdot[38] += qdot; + wdot[7] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; } { - // reaction 244: HO2 + NO <=> NO2 + OH - const amrex::Real k_f = 2110000 * exp(-(-241.543999586265) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[38]); + // reaction 166: CH2CHO + O2 <=> CH2CO + HO2 + const amrex::Real k_f = 140000; + const amrex::Real qf = k_f * (sc[9] * sc[30]); const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[38] - g_RT[39])) * (sc[4] * sc[39]); + k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[29] + g_RT[30])) * (sc[5] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[9] -= qdot; + wdot[29] += qdot; + wdot[30] -= qdot; + } + + { + // reaction 167: CH2CHO + O2 <=> CH2O + CO + OH + const amrex::Real k_f = 18000; + const amrex::Real qf = k_f * (sc[9] * sc[30]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[9] - g_RT[17] - g_RT[20] + g_RT[30])) * + (refCinv) * (sc[4] * sc[17] * sc[20]); const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[9] -= qdot; + wdot[17] += qdot; + wdot[20] += qdot; + wdot[30] -= qdot; } { - // reaction 246: NO2 + O <=> NO + O2 - const amrex::Real k_f = 3900000 * exp(-(-120.771999793133) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[39]); + // reaction 168: CH2OCH2 <=> CH3 + HCO + const amrex::Real k_f = 36300000000000 * exp(-(28783.99328403) * invT); + const amrex::Real qf = k_f * (sc[31]); + const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[16] + g_RT[31])) * + (refCinv) * (sc[14] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[16] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 169: CH2OCH2 <=> CH4 + CO + const amrex::Real k_f = 12100000000000 * exp(-(28783.99328403) * invT); + const amrex::Real qf = k_f * (sc[31]); + const amrex::Real qr = k_f * exp(-(-g_RT[15] - g_RT[20] + g_RT[31])) * + (refCinv) * (sc[15] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[20] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 170: CH2OCH2 + H <=> C2H3 + H2O + const amrex::Real k_f = 5000 * exp(-(2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[31]); const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[38] + g_RT[39])) * (sc[9] * sc[38]); + k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[24] + g_RT[31])) * (sc[7] * sc[24]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[2] -= qdot; + wdot[7] += qdot; + wdot[24] += qdot; + wdot[31] -= qdot; } { - // reaction 247: H + NO2 <=> NO + OH - const amrex::Real k_f = 132000000 * exp(-(181.157999689699) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[39]); + // reaction 171: CH2OCH2 + H <=> C2H4 + OH + const amrex::Real k_f = 95100 * exp(-(2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[31]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[38] + g_RT[39])) * (sc[4] * sc[38]); + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[25] + g_RT[31])) * (sc[4] * sc[25]); const amrex::Real qdot = qf - qr; wdot[2] -= qdot; wdot[4] += qdot; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[25] += qdot; + wdot[31] -= qdot; } { - // reaction 248: NCO + O <=> CO + NO - const amrex::Real k_f = 2000000000 * exp((-0.5) * logT); - const amrex::Real qf = k_f * (sc[3] * sc[42]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[20] - g_RT[38] + g_RT[42])) * - (sc[20] * sc[38]); + // reaction 174: C2H4 + H <=> C2H3 + H2 + const amrex::Real k_f = + 50.7 * exp((1.9) * logT - (6516.65582217112) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[25]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[24] + g_RT[25])) * (sc[6] * sc[24]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[20] += qdot; - wdot[38] += qdot; - wdot[42] -= qdot; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[24] += qdot; + wdot[25] -= qdot; } { - // reaction 249: NCO + OH <=> CO + H + NO + // reaction 175: C2H4 + O <=> C2H3 + OH const amrex::Real k_f = - 8300000 * exp((-0.1) * logT - (37986.8196682667) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[42]); + 15.1 * exp((1.9) * logT - (1882.03033010965) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[25]); const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[20] - g_RT[38] + g_RT[42])) * - (refCinv) * (sc[2] * sc[20] * sc[38]); + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[24] + g_RT[25])) * (sc[4] * sc[24]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[20] += qdot; - wdot[38] += qdot; - wdot[42] -= qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[24] += qdot; + wdot[25] -= qdot; } { - // reaction 250: N + NCO <=> CO + N2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[37] * sc[42]); + // reaction 176: C2H4 + O <=> CH3 + HCO + const amrex::Real k_f = + 19.2 * exp((1.83) * logT - (110.707666477038) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[25]); const amrex::Real qr = k_f * - exp(-(-g_RT[1] - g_RT[20] + g_RT[37] + g_RT[42])) * - (sc[1] * sc[20]); + exp(-(g_RT[3] - g_RT[14] - g_RT[16] + g_RT[25])) * + (sc[14] * sc[16]); const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[20] += qdot; - wdot[37] -= qdot; - wdot[42] -= qdot; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[16] += qdot; + wdot[25] -= qdot; } { - // reaction 251: NCO + O2 <=> CO2 + NO - const amrex::Real k_f = 2000000 * exp(-(10064.3333160944) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[42]); + // reaction 177: C2H4 + O <=> CH2 + CH2O + const amrex::Real k_f = + 0.384 * exp((1.83) * logT - (110.707666477038) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[25]); const amrex::Real qr = k_f * - exp(-(g_RT[9] - g_RT[21] - g_RT[38] + g_RT[42])) * - (sc[21] * sc[38]); + exp(-(g_RT[3] - g_RT[12] - g_RT[17] + g_RT[25])) * + (sc[12] * sc[17]); const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[21] += qdot; - wdot[38] += qdot; - wdot[42] -= qdot; + wdot[3] -= qdot; + wdot[12] += qdot; + wdot[17] += qdot; + wdot[25] -= qdot; } { - // reaction 253: NCO + NO <=> CO2 + N2 - const amrex::Real k_f = - 3800000000000 * exp((-2) * logT - (402.573332643776) * invT); - const amrex::Real qf = k_f * (sc[38] * sc[42]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] - g_RT[21] + g_RT[38] + g_RT[42])) * - (sc[1] * sc[21]); + // reaction 178: C2H4 + OH <=> C2H3 + H2O + const amrex::Real k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[25]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[24] + g_RT[25])) * (sc[7] * sc[24]); const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[21] += qdot; - wdot[38] -= qdot; - wdot[42] -= qdot; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[24] += qdot; + wdot[25] -= qdot; } { - // reaction 254: C + NO <=> CO + N - const amrex::Real k_f = 29000000; - const amrex::Real qf = k_f * (sc[10] * sc[38]); + // reaction 179: C2H4 + HCO <=> C2H5 + CO + const amrex::Real k_f = 10 * exp((2) * logT - (4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[25]); const amrex::Real qr = k_f * - exp(-(g_RT[10] - g_RT[20] - g_RT[37] + g_RT[38])) * - (sc[20] * sc[37]); + exp(-(g_RT[16] - g_RT[20] + g_RT[25] - g_RT[26])) * + (sc[20] * sc[26]); const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; + wdot[16] -= qdot; wdot[20] += qdot; - wdot[37] += qdot; - wdot[38] -= qdot; + wdot[25] -= qdot; + wdot[26] += qdot; } { - // reaction 255: CH + NO <=> H + NCO - const amrex::Real k_f = 16200000; - const amrex::Real qf = k_f * (sc[11] * sc[38]); + // reaction 180: C2H4 + CH <=> H + aC3H4 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[11] * sc[25]); const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[11] + g_RT[38] - g_RT[42])) * - (sc[2] * sc[42]); + exp(-(-g_RT[2] + g_RT[11] + g_RT[25] - g_RT[32])) * + (sc[2] * sc[32]); const amrex::Real qdot = qf - qr; wdot[2] += qdot; wdot[11] -= qdot; - wdot[38] -= qdot; - wdot[42] += qdot; + wdot[25] -= qdot; + wdot[32] += qdot; } { - // reaction 256: CH + NO <=> HCO + N - const amrex::Real k_f = 24600000; - const amrex::Real qf = k_f * (sc[11] * sc[38]); + // reaction 181: C2H4 + CH2 <=> H + aC3H5 + const amrex::Real k_f = 20000000 * exp(-(3019.29999482832) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[25]); const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[16] - g_RT[37] + g_RT[38])) * - (sc[16] * sc[37]); + exp(-(-g_RT[2] + g_RT[12] + g_RT[25] - g_RT[33])) * + (sc[2] * sc[33]); const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[16] += qdot; - wdot[37] += qdot; - wdot[38] -= qdot; + wdot[2] += qdot; + wdot[12] -= qdot; + wdot[25] -= qdot; + wdot[33] += qdot; } { - // reaction 257: CH2 + NO <=> H + HNCO - const amrex::Real k_f = - 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[38]); + // reaction 182: C2H4 + CH2* <=> CH4 + H2CC + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[13] * sc[25]); const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[12] + g_RT[38] - g_RT[41])) * - (sc[2] * sc[41]); + exp(-(g_RT[13] - g_RT[15] - g_RT[23] + g_RT[25])) * + (sc[15] * sc[23]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[12] -= qdot; - wdot[38] -= qdot; - wdot[41] += qdot; + wdot[13] -= qdot; + wdot[15] += qdot; + wdot[23] += qdot; + wdot[25] -= qdot; } { - // reaction 258: CH2 + NO <=> H + HCNO - const amrex::Real k_f = - 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[38]); + // reaction 183: C2H4 + CH2* <=> H + aC3H5 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[13] * sc[25]); const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[12] + g_RT[38] - g_RT[40])) * - (sc[2] * sc[40]); + exp(-(-g_RT[2] + g_RT[13] + g_RT[25] - g_RT[33])) * + (sc[2] * sc[33]); const amrex::Real qdot = qf - qr; wdot[2] += qdot; - wdot[12] -= qdot; - wdot[38] -= qdot; - wdot[40] += qdot; + wdot[13] -= qdot; + wdot[25] -= qdot; + wdot[33] += qdot; } { - // reaction 259: CH2* + NO <=> H + HNCO - const amrex::Real k_f = - 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[38]); + // reaction 184: C2H4 + CH3 <=> C2H3 + CH4 + const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[25]); const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[13] + g_RT[38] - g_RT[41])) * - (sc[2] * sc[41]); + exp(-(g_RT[14] - g_RT[15] - g_RT[24] + g_RT[25])) * + (sc[15] * sc[24]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[13] -= qdot; - wdot[38] -= qdot; - wdot[41] += qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + wdot[24] += qdot; + wdot[25] -= qdot; } { - // reaction 260: CH2* + NO <=> H + HCNO - const amrex::Real k_f = - 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[38]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[13] + g_RT[38] - g_RT[40])) * - (sc[2] * sc[40]); + // reaction 185: C2H4 + CH3 <=> nC3H7 + const amrex::Real k_f = 330000 * exp(-(3874.76832669634) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[25]); + const amrex::Real qr = + k_f * exp(-(g_RT[14] + g_RT[25] - g_RT[35])) * (refC) * (sc[35]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[13] -= qdot; - wdot[38] -= qdot; - wdot[40] += qdot; + wdot[14] -= qdot; + wdot[25] -= qdot; + wdot[35] += qdot; } { - // reaction 261: HNCO + O <=> NCO + OH - const amrex::Real k_f = - 2.2 * exp((2.11) * logT - (24065.3306087791) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[41]); + // reaction 186: C2H4 + O2 <=> C2H3 + HO2 + const amrex::Real k_f = 42200000 * exp(-(30595.573280927) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[25]); + const amrex::Real qr = + k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[24] + g_RT[25])) * (sc[5] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[9] -= qdot; + wdot[24] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 187: C2H4 + HO2 <=> CH2OCH2 + OH + const amrex::Real k_f = 2820000 * exp(-(8605.00498526071) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[25]); const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[41] - g_RT[42])) * (sc[4] * sc[42]); + k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[25] - g_RT[31])) * (sc[4] * sc[31]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; wdot[4] += qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[5] -= qdot; + wdot[25] -= qdot; + wdot[31] += qdot; } { - // reaction 262: H + HNCO <=> H2 + NCO - const amrex::Real k_f = 90 * exp((1.7) * logT - (29266.0748498709) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[41]); + // reaction 189: C2H5 + H <=> C2H4 + H2 + const amrex::Real k_f = 2000000; + const amrex::Real qf = k_f * (sc[2] * sc[26]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[6] + g_RT[41] - g_RT[42])) * (sc[6] * sc[42]); + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[25] + g_RT[26])) * (sc[6] * sc[25]); const amrex::Real qdot = qf - qr; wdot[2] -= qdot; wdot[6] += qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; } { - // reaction 263: HNCO + OH <=> H2O + NCO - const amrex::Real k_f = 33 * exp((1.5) * logT - (1811.57999689699) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[41]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[7] + g_RT[41] - g_RT[42])) * (sc[7] * sc[42]); + // reaction 190: C2H5 + O <=> CH2O + CH3 + const amrex::Real k_f = 16040000; + const amrex::Real qf = k_f * (sc[3] * sc[26]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[14] - g_RT[17] + g_RT[26])) * + (sc[14] * sc[17]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[7] += qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[17] += qdot; + wdot[26] -= qdot; } { - // reaction 264: H + HCNO <=> H + HNCO - const amrex::Real k_f = - 2100000000 * exp((-0.69) * logT - (1434.16749754345) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[40]); + // reaction 191: C2H5 + O2 <=> C2H4 + HO2 + const amrex::Real k_f = 20000; + const amrex::Real qf = k_f * (sc[9] * sc[26]); const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[2] + g_RT[40] - g_RT[41])) * (sc[2] * sc[41]); + k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[25] + g_RT[26])) * (sc[5] * sc[25]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[2] += qdot; - wdot[40] -= qdot; - wdot[41] += qdot; + wdot[5] += qdot; + wdot[9] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; } { - // reaction 265: HCCO + NO <=> CO + HCNO - const amrex::Real k_f = 55000 * exp(-(920.886498422637) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[38]); - const amrex::Real qr = k_f * - exp(-(-g_RT[20] + g_RT[28] + g_RT[38] - g_RT[40])) * - (sc[20] * sc[40]); + // reaction 192: C2H5 + HO2 <=> C2H6 + O2 + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[5] * sc[26]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - g_RT[9] + g_RT[26] - g_RT[27])) * (sc[9] * sc[27]); const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[28] -= qdot; - wdot[38] -= qdot; - wdot[40] += qdot; + wdot[5] -= qdot; + wdot[9] += qdot; + wdot[26] -= qdot; + wdot[27] += qdot; } { - // reaction 266: CO2 + N <=> CO + NO - const amrex::Real k_f = 3000000 * exp(-(5686.34832359333) * invT); - const amrex::Real qf = k_f * (sc[21] * sc[37]); - const amrex::Real qr = k_f * - exp(-(-g_RT[20] + g_RT[21] + g_RT[37] - g_RT[38])) * - (sc[20] * sc[38]); + // reaction 193: C2H5 + HO2 <=> C2H4 + H2O2 + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[5] * sc[26]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - g_RT[8] - g_RT[25] + g_RT[26])) * (sc[8] * sc[25]); const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[21] -= qdot; - wdot[37] -= qdot; - wdot[38] += qdot; + wdot[5] -= qdot; + wdot[8] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; } { - // reaction 267: CH3 + NO2 <=> CH3O + NO - const amrex::Real k_f = 15100000 * exp((-0.05) * logT); - const amrex::Real qf = k_f * (sc[14] * sc[39]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[18] - g_RT[38] + g_RT[39])) * - (sc[18] * sc[38]); + // reaction 194: C2H5 + HO2 <=> CH2O + CH3 + OH + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[5] * sc[26]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[14] - g_RT[17] + g_RT[26])) * + (refCinv) * (sc[4] * sc[14] * sc[17]); const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[18] += qdot; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[14] += qdot; + wdot[17] += qdot; + wdot[26] -= qdot; } { - // reaction 268: CH3O2 + NO <=> CH3O + NO2 - const amrex::Real k_f = 1690000 * exp(-(-286.83349950869) * invT); - const amrex::Real qf = k_f * (sc[38] * sc[43]); - const amrex::Real qr = k_f * - exp(-(-g_RT[18] + g_RT[38] - g_RT[39] + g_RT[43])) * - (sc[18] * sc[39]); + // reaction 195: C2H5 + H2O2 <=> C2H6 + HO2 + const amrex::Real k_f = 8700 * exp(-(490.133032493797) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[26]); + const amrex::Real qr = + k_f * exp(-(-g_RT[5] + g_RT[8] + g_RT[26] - g_RT[27])) * (sc[5] * sc[27]); const amrex::Real qdot = qf - qr; - wdot[18] += qdot; - wdot[38] -= qdot; - wdot[39] += qdot; - wdot[43] -= qdot; - } -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 44; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 44; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[44]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 44; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 44; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 44; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[44]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - - // Compute conversion, see Eq 10 - for (int id = 0; id < 44; ++id) { - c[id] = x[id] * PORT; + wdot[5] += qdot; + wdot[8] -= qdot; + wdot[26] -= qdot; + wdot[27] += qdot; } - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 44; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 197: C2H3 + C2H5 <=> CH3 + aC3H5 + const amrex::Real k_f = + 3.9e+26 * exp((-5.22) * logT - (9937.0194996458) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[26]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[24] + g_RT[26] - g_RT[33])) * + (sc[14] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[24] -= qdot; + wdot[26] -= qdot; + wdot[33] += qdot; } -} - -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[44]; // temporary storage - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 44; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); + { + // reaction 198: C2H6 + H <=> C2H5 + H2 + const amrex::Real k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[26] + g_RT[27])) * (sc[6] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[26] += qdot; + wdot[27] -= qdot; } - // call productionRate - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 44; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 199: C2H6 + O <=> C2H5 + OH + const amrex::Real k_f = + 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[26] + g_RT[27])) * (sc[4] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[26] += qdot; + wdot[27] -= qdot; } -} - -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[44]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 39.950000; // AR - XW += x[1] * 28.014000; // N2 - XW += x[2] * 1.008000; // H - XW += x[3] * 15.999000; // O - XW += x[4] * 17.007000; // OH - XW += x[5] * 33.006000; // HO2 - XW += x[6] * 2.016000; // H2 - XW += x[7] * 18.015000; // H2O - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 31.998000; // O2 - XW += x[10] * 12.011000; // C - XW += x[11] * 13.019000; // CH - XW += x[12] * 14.027000; // CH2 - XW += x[13] * 14.027000; // CH2* - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 16.043000; // CH4 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH3O - XW += x[19] * 32.042000; // CH3OH - XW += x[20] * 28.010000; // CO - XW += x[21] * 44.009000; // CO2 - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 26.038000; // H2CC - XW += x[24] * 27.046000; // C2H3 - XW += x[25] * 28.054000; // C2H4 - XW += x[26] * 29.062000; // C2H5 - XW += x[27] * 30.070000; // C2H6 - XW += x[28] * 41.029000; // HCCO - XW += x[29] * 42.037000; // CH2CO - XW += x[30] * 43.045000; // CH2CHO - XW += x[31] * 44.053000; // CH2OCH2 - XW += x[32] * 40.065000; // aC3H4 - XW += x[33] * 41.073000; // aC3H5 - XW += x[34] * 42.081000; // C3H6 - XW += x[35] * 43.089000; // nC3H7 - XW += x[36] * 56.108000; // C4H81 - XW += x[37] * 14.007000; // N - XW += x[38] * 30.006000; // NO - XW += x[39] * 46.005000; // NO2 - XW += x[40] * 43.025000; // HCNO - XW += x[41] * 43.025000; // HNCO - XW += x[42] * 42.017000; // NCO - XW += x[43] * 47.033000; // CH3O2 - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; - // Compute conversion, see Eq 11 - for (int id = 0; id < 44; ++id) { - c[id] = x[id] * ROW; + { + // reaction 200: C2H6 + OH <=> C2H5 + H2O + const amrex::Real k_f = + 3.54 * exp((2.12) * logT - (437.798499250106) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[26] + g_RT[27])) * (sc[7] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[26] += qdot; + wdot[27] -= qdot; } - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 44; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 201: C2H6 + CH2* <=> C2H5 + CH3 + const amrex::Real k_f = 40000000 * exp(-(-276.769166192596) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[14] - g_RT[26] + g_RT[27])) * + (sc[14] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[14] += qdot; + wdot[26] += qdot; + wdot[27] -= qdot; } -} -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // AR - kcharge[1] = 0; // N2 - kcharge[2] = 0; // H - kcharge[3] = 0; // O - kcharge[4] = 0; // OH - kcharge[5] = 0; // HO2 - kcharge[6] = 0; // H2 - kcharge[7] = 0; // H2O - kcharge[8] = 0; // H2O2 - kcharge[9] = 0; // O2 - kcharge[10] = 0; // C - kcharge[11] = 0; // CH - kcharge[12] = 0; // CH2 - kcharge[13] = 0; // CH2* - kcharge[14] = 0; // CH3 - kcharge[15] = 0; // CH4 - kcharge[16] = 0; // HCO - kcharge[17] = 0; // CH2O - kcharge[18] = 0; // CH3O - kcharge[19] = 0; // CH3OH - kcharge[20] = 0; // CO - kcharge[21] = 0; // CO2 - kcharge[22] = 0; // C2H2 - kcharge[23] = 0; // H2CC - kcharge[24] = 0; // C2H3 - kcharge[25] = 0; // C2H4 - kcharge[26] = 0; // C2H5 - kcharge[27] = 0; // C2H6 - kcharge[28] = 0; // HCCO - kcharge[29] = 0; // CH2CO - kcharge[30] = 0; // CH2CHO - kcharge[31] = 0; // CH2OCH2 - kcharge[32] = 0; // aC3H4 - kcharge[33] = 0; // aC3H5 - kcharge[34] = 0; // C3H6 - kcharge[35] = 0; // nC3H7 - kcharge[36] = 0; // C4H81 - kcharge[37] = 0; // N - kcharge[38] = 0; // NO - kcharge[39] = 0; // NO2 - kcharge[40] = 0; // HCNO - kcharge[41] = 0; // HNCO - kcharge[42] = 0; // NCO - kcharge[43] = 0; // CH3O2 -} + { + // reaction 202: C2H6 + CH3 <=> C2H5 + CH4 + const amrex::Real k_f = + 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[15] - g_RT[26] + g_RT[27])) * + (sc[15] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[15] += qdot; + wdot[26] += qdot; + wdot[27] -= qdot; + } -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ + { + // reaction 204: CH3O2 + HO2 <=> CH2O + H2O + O2 + const amrex::Real k_f = 18000 * exp(-(-720.103048766554) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - g_RT[7] - g_RT[9] - g_RT[17] + g_RT[43])) * + (refCinv) * (sc[7] * sc[9] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[7] += qdot; + wdot[9] += qdot; + wdot[17] += qdot; + wdot[43] -= qdot; + } - int kchrg[44]; - CKCHRG(kchrg); + { + // reaction 205: 2 CH3O2 <=> CH2O + CH3OH + O2 + const amrex::Real k_f = 1046 * exp(-(-1806.04461357314) * invT); + const amrex::Real qf = k_f * ((sc[43] * sc[43])); + const amrex::Real qr = + k_f * exp(-(-g_RT[9] - g_RT[17] - g_RT[19] + 2.000000 * g_RT[43])) * + (refCinv) * (sc[9] * sc[17] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[17] += qdot; + wdot[19] += qdot; + wdot[43] -= 2.000000 * qdot; + } - for (int id = 0; id < 44; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); + { + // reaction 206: 2 CH3O2 <=> 2 CH3O + O2 + const amrex::Real k_f = 77410 * exp(-(-30.6962166140879) * invT); + const amrex::Real qf = k_f * ((sc[43] * sc[43])); + const amrex::Real qr = + k_f * exp(-(-g_RT[9] - 2.000000 * g_RT[18] + 2.000000 * g_RT[43])) * + (refCinv) * (sc[9] * (sc[18] * sc[18])); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[18] += 2.000000 * qdot; + wdot[43] -= 2.000000 * qdot; } -} -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; + { + // reaction 207: CH3 + CH3O2 <=> 2 CH3O + const amrex::Real k_f = 1000000 * exp(-(-710.038715450459) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[43]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - 2.000000 * g_RT[18] + g_RT[43])) * + ((sc[18] * sc[18])); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[18] += 2.000000 * qdot; + wdot[43] -= qdot; + } - // species with no change at a midpoint T - // species 0: AR - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + { + // reaction 208: CH3O2 + OH <=> CH3OH + O2 + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[4] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[9] - g_RT[19] + g_RT[43])) * (sc[9] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[9] += qdot; + wdot[19] += qdot; + wdot[43] -= qdot; + } - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: N2 - species[1] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - // species 2: H - species[2] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 3: O - species[3] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 4: OH - species[4] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; - // species 5: HO2 - species[5] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 6: H2 - species[6] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 7: H2O - species[7] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 8: H2O2 - species[8] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; - // species 9: O2 - species[9] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 10: C - species[10] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + - 1.06608578e-12 * T3; - // species 11: CH - species[11] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - - 5.62436268e-12 * T3; - // species 12: CH2 - species[12] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; - // species 13: CH2* - species[13] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; - // species 14: CH3 - species[14] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; - // species 15: CH4 - species[15] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 16: HCO - species[16] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; - // species 17: CH2O - species[17] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 18: CH3O - species[18] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + - 7.46353680e-11 * T3; - // species 19: CH3OH - species[19] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + - 1.04541079e-10 * T3; - // species 20: CO - species[20] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 21: CO2 - species[21] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 22: C2H2 - species[22] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; - // species 23: H2CC - species[23] = +6.97647910e-03 - 4.77104880e-06 * T - 3.63132960e-09 * T2 + - 3.92758180e-12 * T3; - // species 24: C2H3 - species[24] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; - // species 25: C2H4 - species[25] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; - // species 26: C2H5 - species[26] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; - // species 27: C2H6 - species[27] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; - // species 28: HCCO - species[28] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - - 2.02659244e-11 * T3; - // species 29: CH2CO - species[29] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - - 8.05830460e-12 * T3; - // species 30: CH2CHO - species[30] = +1.07385740e-02 + 3.78298500e-06 * T - 2.14757493e-08 * T2 + - 1.14695404e-11 * T3; - // species 31: CH2OCH2 - species[31] = -9.44121800e-03 + 1.60619442e-04 * T - 3.02423640e-07 * T2 + - 1.60159684e-10 * T3; - // species 32: aC3H4 - species[32] = +1.21225750e-02 + 3.70797600e-05 * T - 1.03575447e-07 * T2 + - 6.13403160e-11 * T3; - // species 33: aC3H5 - species[33] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + - 6.33862840e-11 * T3; - // species 34: C3H6 - species[34] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + - 2.86325840e-11 * T3; - // species 35: nC3H7 - species[35] = +2.60089730e-02 + 4.70850320e-06 * T - 5.87853960e-08 * T2 + - 3.74880828e-11 * T3; - // species 36: C4H81 - species[36] = +3.08533800e-02 + 1.01730494e-05 * T - 7.39646640e-08 * T2 + - 4.44407720e-11 * T3; - // species 37: N - species[37] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 38: NO - species[38] = -4.63897600e-03 + 2.20820440e-05 * T - 2.80084062e-08 * T2 + - 1.12143080e-11 * T3; - // species 39: NO2 - species[39] = -1.58542900e-03 + 3.33156240e-05 * T - 6.14262780e-08 * T2 + - 3.13402256e-11 * T3; - // species 42: NCO - species[42] = +8.80516880e-03 - 1.67732268e-05 * T + 1.44050892e-08 * T2 - - 5.32543800e-12 * T3; - // species 43: CH3O2 - species[43] = +2.22003400e-02 - 3.76829200e-05 * T + 2.85039420e-08 * T2 - - 8.86907600e-12 * T3; - } else { - // species 1: N2 - species[1] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - // species 2: H - species[2] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 3: O - species[3] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 4: OH - species[4] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; - // species 5: HO2 - species[5] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 6: H2 - species[6] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 7: H2O - species[7] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 8: H2O2 - species[8] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; - // species 9: O2 - species[9] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 10: C - species[10] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - - 1.94911157e-14 * T3; - // species 11: CH - species[11] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + - 7.04317532e-14 * T3; - // species 12: CH2 - species[12] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; - // species 13: CH2* - species[13] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; - // species 14: CH3 - species[14] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; - // species 15: CH4 - species[15] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 16: HCO - species[16] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; - // species 17: CH2O - species[17] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 18: CH3O - species[18] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - - 1.05414839e-13 * T3; - // species 19: CH3OH - species[19] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - - 4.68240880e-13 * T3; - // species 20: CO - species[20] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 21: CO2 - species[21] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 22: C2H2 - species[22] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; - // species 23: H2CC - species[23] = +4.75628040e-03 - 3.26020180e-06 * T + 7.63884180e-10 * T2 - - 5.95455160e-14 * T3; - // species 24: C2H3 - species[24] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; - // species 25: C2H4 - species[25] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; - // species 26: C2H5 - species[26] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; - // species 27: C2H6 - species[27] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; - // species 28: HCCO - species[28] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - - 7.76313280e-14 * T3; - // species 29: CH2CO - species[29] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - - 3.17935280e-13 * T3; - // species 30: CH2CHO - species[30] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - - 8.70406840e-14 * T3; - // species 31: CH2OCH2 - species[31] = +1.20461900e-02 - 8.66738620e-06 * T + 2.10084933e-09 * T2 - - 1.67796352e-13 * T3; - // species 32: aC3H4 - species[32] = +1.11337280e-02 - 7.92587560e-06 * T + 1.90692714e-09 * T2 - - 1.51502160e-13 * T3; - // species 33: aC3H5 - species[33] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - - 3.61455548e-13 * T3; - // species 34: C3H6 - species[34] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - - 1.50648160e-13 * T3; - // species 35: nC3H7 - species[35] = +1.60314850e-02 - 1.05440476e-05 * T + 2.27665056e-09 * T2 - - 1.55450876e-13 * T3; - // species 36: C4H81 - species[36] = +3.43505070e-02 - 3.17663940e-05 * T + 9.92689860e-09 * T2 - - 1.01444180e-12 * T3; - // species 37: N - species[37] = +1.74890650e-04 - 2.38047380e-07 * T + 9.06787350e-11 * T2 - - 8.14439280e-15 * T3; - // species 38: NO - species[38] = +1.19110430e-03 - 8.58340960e-07 * T + 2.08373007e-10 * T2 - - 1.61344396e-14 * T3; - // species 39: NO2 - species[39] = +2.17239560e-03 - 1.65613812e-06 * T + 4.72425300e-10 * T2 - - 4.20435800e-14 * T3; - // species 42: NCO - species[42] = +2.30517610e-03 - 1.76066306e-06 * T + 4.43672940e-10 * T2 - - 3.63911984e-14 * T3; - // species 43: CH3O2 - species[43] = +5.46924100e-03 - 2.48678400e-06 * T + 4.47543900e-10 * T2 - - 3.04741320e-14 * T3; + { + // reaction 209: CH3O2 + H <=> CH3O + OH + const amrex::Real k_f = 96000000; + const amrex::Real qf = k_f * (sc[2] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[18] + g_RT[43])) * (sc[4] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[18] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 210: CH3O2 + O <=> CH3O + O2 + const amrex::Real k_f = 36000000; + const amrex::Real qf = k_f * (sc[3] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[18] + g_RT[43])) * (sc[9] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[18] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 211: H + aC3H4 <=> aC3H5 + const amrex::Real k_f = + 1.52e+53 * exp((-13.54) * logT - (13561.1859267714) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[32]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[32] - g_RT[33])) * (refC) * (sc[33]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[32] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 212: O + aC3H4 <=> C2H4 + CO + const amrex::Real k_f = 20 * exp((1.8) * logT - (503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[32]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[20] - g_RT[25] + g_RT[32])) * + (sc[20] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[20] += qdot; + wdot[25] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 214: H + aC3H5 <=> H2 + aC3H4 + const amrex::Real k_f = 18000000; + const amrex::Real qf = k_f * (sc[2] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[32] + g_RT[33])) * (sc[6] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 215: OH + aC3H5 <=> H2O + aC3H4 + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[4] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[32] + g_RT[33])) * (sc[7] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 216: O2 + aC3H5 <=> HO2 + aC3H4 + const amrex::Real k_f = + 4990000000 * exp((-1.4) * logT - (11286.1433806683) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[33]); + const amrex::Real qr = + k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[32] + g_RT[33])) * (sc[5] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[9] -= qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 217: HO2 + aC3H5 <=> C3H6 + O2 + const amrex::Real k_f = 2660000; + const amrex::Real qf = k_f * (sc[5] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - g_RT[9] + g_RT[33] - g_RT[34])) * (sc[9] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[9] += qdot; + wdot[33] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 218: HO2 + aC3H5 <=> C2H3 + CH2O + OH + const amrex::Real k_f = 6600000; + const amrex::Real qf = k_f * (sc[5] * sc[33]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[17] - g_RT[24] + g_RT[33])) * + (refCinv) * (sc[4] * sc[17] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[17] += qdot; + wdot[24] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 219: HCO + aC3H5 <=> C3H6 + CO + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[16] * sc[33]); + const amrex::Real qr = k_f * + exp(-(g_RT[16] - g_RT[20] + g_RT[33] - g_RT[34])) * + (sc[20] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[16] -= qdot; + wdot[20] += qdot; + wdot[33] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 221: CH3 + aC3H5 <=> CH4 + aC3H4 + const amrex::Real k_f = + 3000000 * exp((-0.32) * logT - (-65.9213832204183) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[33]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[15] - g_RT[32] + g_RT[33])) * + (sc[15] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[15] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 223: C3H6 + H <=> C2H4 + CH3 + const amrex::Real k_f = + 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[25] + g_RT[34])) * + (sc[14] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[25] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 224: C3H6 + H <=> H2 + aC3H5 + const amrex::Real k_f = + 0.173 * exp((2.5) * logT - (1253.00949785375) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[33] + g_RT[34])) * (sc[6] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 225: C3H6 + O <=> CH2CO + CH3 + H + const amrex::Real k_f = 80 * exp((1.65) * logT - (164.551849718143) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[34]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[29] + g_RT[34])) * + (refCinv) * (sc[2] * sc[14] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[29] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 226: C3H6 + O <=> C2H5 + HCO + const amrex::Real k_f = + 35 * exp((1.65) * logT - (-489.126599162188) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[16] - g_RT[26] + g_RT[34])) * + (sc[16] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[26] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 227: C3H6 + O <=> OH + aC3H5 + const amrex::Real k_f = + 180000 * exp((0.7) * logT - (2958.91399493175) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[33] + g_RT[34])) * (sc[4] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 228: C3H6 + OH <=> H2O + aC3H5 + const amrex::Real k_f = 3.1 * exp((2) * logT - (-149.958566409806) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[33] + g_RT[34])) * (sc[7] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 229: C3H6 + HO2 <=> H2O2 + aC3H5 + const amrex::Real k_f = + 0.0096 * exp((2.6) * logT - (6999.74382134365) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - g_RT[8] - g_RT[33] + g_RT[34])) * (sc[8] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[8] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 230: C3H6 + CH3 <=> CH4 + aC3H5 + const amrex::Real k_f = + 2.2e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[15] - g_RT[33] + g_RT[34])) * + (sc[15] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[15] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 231: H + nC3H7 <=> C2H5 + CH3 + const amrex::Real k_f = + 3.7e+18 * exp((-2.92) * logT - (6292.72440588802) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[26] + g_RT[35])) * + (sc[14] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[26] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 232: H + nC3H7 <=> C3H6 + H2 + const amrex::Real k_f = 1800000; + const amrex::Real qf = k_f * (sc[2] * sc[35]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[34] + g_RT[35])) * (sc[6] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[34] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 233: O + nC3H7 <=> C2H5 + CH2O + const amrex::Real k_f = 96000000; + const amrex::Real qf = k_f * (sc[3] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[17] - g_RT[26] + g_RT[35])) * + (sc[17] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[17] += qdot; + wdot[26] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 234: OH + nC3H7 <=> C3H6 + H2O + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[4] * sc[35]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[34] + g_RT[35])) * (sc[7] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[34] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 235: O2 + nC3H7 <=> C3H6 + HO2 + const amrex::Real k_f = 90000; + const amrex::Real qf = k_f * (sc[9] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[5] + g_RT[9] - g_RT[34] + g_RT[35])) * (sc[5] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[9] -= qdot; + wdot[34] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 236: HO2 + nC3H7 <=> C2H5 + CH2O + OH + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[5] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[17] - g_RT[26] + g_RT[35])) * + (refCinv) * (sc[4] * sc[17] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[17] += qdot; + wdot[26] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 237: CH3 + nC3H7 <=> C3H6 + CH4 + const amrex::Real k_f = 11000000; + const amrex::Real qf = k_f * (sc[14] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[15] - g_RT[34] + g_RT[35])) * + (sc[15] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[15] += qdot; + wdot[34] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 238: C4H81 + H <=> C2H4 + C2H5 + const amrex::Real k_f = + 1.6e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[36]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[25] - g_RT[26] + g_RT[36])) * + (sc[25] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[25] += qdot; + wdot[26] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 239: C4H81 + H <=> C3H6 + CH3 + const amrex::Real k_f = + 3.2e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[36]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[34] + g_RT[36])) * + (sc[14] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[34] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 240: C4H81 + O <=> HCO + nC3H7 + const amrex::Real k_f = + 330 * exp((1.45) * logT - (-202.293099653497) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[36]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[16] - g_RT[35] + g_RT[36])) * + (sc[16] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 241: N + NO <=> N2 + O + const amrex::Real k_f = 27000000 * exp(-(178.641916360675) * invT); + const amrex::Real qf = k_f * (sc[37] * sc[38]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] - g_RT[3] + g_RT[37] + g_RT[38])) * (sc[1] * sc[3]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[3] += qdot; + wdot[37] -= qdot; + wdot[38] -= qdot; + } + + { + // reaction 242: N + O2 <=> NO + O + const amrex::Real k_f = 9000 * exp((1) * logT - (3270.90832773068) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[37]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[9] + g_RT[37] - g_RT[38])) * (sc[3] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[9] -= qdot; + wdot[37] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 243: N + OH <=> H + NO + const amrex::Real k_f = 33600000 * exp(-(193.738416334817) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[37]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[37] - g_RT[38])) * (sc[2] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[37] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 244: HO2 + NO <=> NO2 + OH + const amrex::Real k_f = 2110000 * exp(-(-241.543999586265) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[38]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[38] - g_RT[39])) * (sc[4] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; + } + + { + // reaction 246: NO2 + O <=> NO + O2 + const amrex::Real k_f = 3900000 * exp(-(-120.771999793133) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[9] - g_RT[38] + g_RT[39])) * (sc[9] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 247: H + NO2 <=> NO + OH + const amrex::Real k_f = 132000000 * exp(-(181.157999689699) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[38] + g_RT[39])) * (sc[4] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 248: NCO + O <=> CO + NO + const amrex::Real k_f = 2000000000 * exp((-0.5) * logT); + const amrex::Real qf = k_f * (sc[3] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[20] - g_RT[38] + g_RT[42])) * + (sc[20] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[20] += qdot; + wdot[38] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 249: NCO + OH <=> CO + H + NO + const amrex::Real k_f = + 8300000 * exp((-0.1) * logT - (37986.8196682667) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[42]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[20] - g_RT[38] + g_RT[42])) * + (refCinv) * (sc[2] * sc[20] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[20] += qdot; + wdot[38] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 250: N + NCO <=> CO + N2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[37] * sc[42]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] - g_RT[20] + g_RT[37] + g_RT[42])) * + (sc[1] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[20] += qdot; + wdot[37] -= qdot; + wdot[42] -= qdot; + } + + { + // reaction 251: NCO + O2 <=> CO2 + NO + const amrex::Real k_f = 2000000 * exp(-(10064.3333160944) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[9] - g_RT[21] - g_RT[38] + g_RT[42])) * + (sc[21] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[21] += qdot; + wdot[38] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 253: NCO + NO <=> CO2 + N2 + const amrex::Real k_f = + 3800000000000 * exp((-2) * logT - (402.573332643776) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[42]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] - g_RT[21] + g_RT[38] + g_RT[42])) * + (sc[1] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[21] += qdot; + wdot[38] -= qdot; + wdot[42] -= qdot; + } + + { + // reaction 254: C + NO <=> CO + N + const amrex::Real k_f = 29000000; + const amrex::Real qf = k_f * (sc[10] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - g_RT[20] - g_RT[37] + g_RT[38])) * + (sc[20] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[20] += qdot; + wdot[37] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 255: CH + NO <=> H + NCO + const amrex::Real k_f = 16200000; + const amrex::Real qf = k_f * (sc[11] * sc[38]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[11] + g_RT[38] - g_RT[42])) * + (sc[2] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[11] -= qdot; + wdot[38] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 256: CH + NO <=> HCO + N + const amrex::Real k_f = 24600000; + const amrex::Real qf = k_f * (sc[11] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[16] - g_RT[37] + g_RT[38])) * + (sc[16] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[16] += qdot; + wdot[37] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 257: CH2 + NO <=> H + HNCO + const amrex::Real k_f = + 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[38]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[12] + g_RT[38] - g_RT[41])) * + (sc[2] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[12] -= qdot; + wdot[38] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 258: CH2 + NO <=> H + HCNO + const amrex::Real k_f = + 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[38]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[12] + g_RT[38] - g_RT[40])) * + (sc[2] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[12] -= qdot; + wdot[38] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 259: CH2* + NO <=> H + HNCO + const amrex::Real k_f = + 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[38]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[13] + g_RT[38] - g_RT[41])) * + (sc[2] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[13] -= qdot; + wdot[38] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 260: CH2* + NO <=> H + HCNO + const amrex::Real k_f = + 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[38]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[13] + g_RT[38] - g_RT[40])) * + (sc[2] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[13] -= qdot; + wdot[38] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 261: HNCO + O <=> NCO + OH + const amrex::Real k_f = + 2.2 * exp((2.11) * logT - (24065.3306087791) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[41]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[41] - g_RT[42])) * (sc[4] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[41] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 262: H + HNCO <=> H2 + NCO + const amrex::Real k_f = 90 * exp((1.7) * logT - (29266.0748498709) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[41]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[6] + g_RT[41] - g_RT[42])) * (sc[6] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[41] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 263: HNCO + OH <=> H2O + NCO + const amrex::Real k_f = 33 * exp((1.5) * logT - (1811.57999689699) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[41]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[7] + g_RT[41] - g_RT[42])) * (sc[7] * sc[42]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[41] -= qdot; + wdot[42] += qdot; + } + + { + // reaction 264: H + HCNO <=> H + HNCO + const amrex::Real k_f = + 2100000000 * exp((-0.69) * logT - (1434.16749754345) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[2] + g_RT[40] - g_RT[41])) * (sc[2] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[2] += qdot; + wdot[40] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 265: HCCO + NO <=> CO + HCNO + const amrex::Real k_f = 55000 * exp(-(920.886498422637) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[38]); + const amrex::Real qr = k_f * + exp(-(-g_RT[20] + g_RT[28] + g_RT[38] - g_RT[40])) * + (sc[20] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[20] += qdot; + wdot[28] -= qdot; + wdot[38] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 266: CO2 + N <=> CO + NO + const amrex::Real k_f = 3000000 * exp(-(5686.34832359333) * invT); + const amrex::Real qf = k_f * (sc[21] * sc[37]); + const amrex::Real qr = k_f * + exp(-(-g_RT[20] + g_RT[21] + g_RT[37] - g_RT[38])) * + (sc[20] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[20] += qdot; + wdot[21] -= qdot; + wdot[37] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 267: CH3 + NO2 <=> CH3O + NO + const amrex::Real k_f = 15100000 * exp((-0.05) * logT); + const amrex::Real qf = k_f * (sc[14] * sc[39]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[18] - g_RT[38] + g_RT[39])) * + (sc[18] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[18] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 268: CH3O2 + NO <=> CH3O + NO2 + const amrex::Real k_f = 1690000 * exp(-(-286.83349950869) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[43]); + const amrex::Real qr = k_f * + exp(-(-g_RT[18] + g_RT[38] - g_RT[39] + g_RT[43])) * + (sc[18] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[18] += qdot; + wdot[38] -= qdot; + wdot[39] += qdot; + wdot[43] -= qdot; + } +} + +// compute the production rate for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) +{ + + // convert to SI + for (int id = 0; id < 44; ++id) { + C[id] *= 1.0e6; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 40: HCNO - species[40] = +1.27505342e-02 - 2.09588472e-05 * T + 1.32429851e-08 * T2 - - 3.03008586e-12 * T3; - } else { - // species 40: HCNO - species[40] = +3.02778626e-03 - 2.15408692e-06 * T + 5.14999584e-10 * T2 - - 4.05757564e-14 * T3; + // convert to chemkin units + productionRate(wdot, C, T); + + // convert to chemkin units + for (int id = 0; id < 44; ++id) { + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1478 kelvin - if (T < 1478) { - // species 41: HNCO - species[41] = +7.30282357e-03 - 4.56100006e-06 * T - 1.98381389e-09 * T2 + - 1.44894301e-12 * T3; - } else { - // species 41: HNCO - species[41] = +3.17864004e-03 - 2.18757510e-06 * T + 5.12205489e-10 * T2 - - 3.98008782e-14 * T3; +// Returns the molar production rate of species +// Given P, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[44]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 44; i++) { + YOW += y[i] * imw(i); + } + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 44; i++) { + c[i] = PWORT * y[i] * imw(i); + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 44; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[44]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units + + // Compute conversion, see Eq 10 + for (int id = 0; id < 44; ++id) { + c[id] = x[id] * PORT; + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 44; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[44]; // temporary storage + + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 44; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); + } + + // call productionRate + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 44; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[44]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 39.950000; // AR + XW += x[1] * 28.014000; // N2 + XW += x[2] * 1.008000; // H + XW += x[3] * 15.999000; // O + XW += x[4] * 17.007000; // OH + XW += x[5] * 33.006000; // HO2 + XW += x[6] * 2.016000; // H2 + XW += x[7] * 18.015000; // H2O + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 31.998000; // O2 + XW += x[10] * 12.011000; // C + XW += x[11] * 13.019000; // CH + XW += x[12] * 14.027000; // CH2 + XW += x[13] * 14.027000; // CH2* + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 16.043000; // CH4 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH3O + XW += x[19] * 32.042000; // CH3OH + XW += x[20] * 28.010000; // CO + XW += x[21] * 44.009000; // CO2 + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 26.038000; // H2CC + XW += x[24] * 27.046000; // C2H3 + XW += x[25] * 28.054000; // C2H4 + XW += x[26] * 29.062000; // C2H5 + XW += x[27] * 30.070000; // C2H6 + XW += x[28] * 41.029000; // HCCO + XW += x[29] * 42.037000; // CH2CO + XW += x[30] * 43.045000; // CH2CHO + XW += x[31] * 44.053000; // CH2OCH2 + XW += x[32] * 40.065000; // aC3H4 + XW += x[33] * 41.073000; // aC3H5 + XW += x[34] * 42.081000; // C3H6 + XW += x[35] * 43.089000; // nC3H7 + XW += x[36] * 56.108000; // C4H81 + XW += x[37] * 14.007000; // N + XW += x[38] * 30.006000; // NO + XW += x[39] * 46.005000; // NO2 + XW += x[40] * 43.025000; // HCNO + XW += x[41] * 43.025000; // HNCO + XW += x[42] * 42.017000; // NCO + XW += x[43] * 47.033000; // CH3O2 + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 44; ++id) { + c[id] = x[id] * ROW; + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 44; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // AR + kcharge[1] = 0; // N2 + kcharge[2] = 0; // H + kcharge[3] = 0; // O + kcharge[4] = 0; // OH + kcharge[5] = 0; // HO2 + kcharge[6] = 0; // H2 + kcharge[7] = 0; // H2O + kcharge[8] = 0; // H2O2 + kcharge[9] = 0; // O2 + kcharge[10] = 0; // C + kcharge[11] = 0; // CH + kcharge[12] = 0; // CH2 + kcharge[13] = 0; // CH2* + kcharge[14] = 0; // CH3 + kcharge[15] = 0; // CH4 + kcharge[16] = 0; // HCO + kcharge[17] = 0; // CH2O + kcharge[18] = 0; // CH3O + kcharge[19] = 0; // CH3OH + kcharge[20] = 0; // CO + kcharge[21] = 0; // CO2 + kcharge[22] = 0; // C2H2 + kcharge[23] = 0; // H2CC + kcharge[24] = 0; // C2H3 + kcharge[25] = 0; // C2H4 + kcharge[26] = 0; // C2H5 + kcharge[27] = 0; // C2H6 + kcharge[28] = 0; // HCCO + kcharge[29] = 0; // CH2CO + kcharge[30] = 0; // CH2CHO + kcharge[31] = 0; // CH2OCH2 + kcharge[32] = 0; // aC3H4 + kcharge[33] = 0; // aC3H5 + kcharge[34] = 0; // C3H6 + kcharge[35] = 0; // nC3H7 + kcharge[36] = 0; // C4H81 + kcharge[37] = 0; // N + kcharge[38] = 0; // NO + kcharge[39] = 0; // NO2 + kcharge[40] = 0; // HCNO + kcharge[41] = 0; // HNCO + kcharge[42] = 0; // NCO + kcharge[43] = 0; // CH3O2 +} + +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ + + int kchrg[44]; + CKCHRG(kchrg); + + for (int id = 0; id < 44; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/C1-C2-NO_qss/mechanism.H b/Support/Mechanism/Models/C1-C2-NO_qss/mechanism.H index d151ca44e..953734cd2 100644 --- a/Support/Mechanism/Models/C1-C2-NO_qss/mechanism.H +++ b/Support/Mechanism/Models/C1-C2-NO_qss/mechanism.H @@ -2860,460 +2860,286 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[39]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 39; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; // species with no change at a midpoint T // species 0: AR - result += y[0] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0250312891113892; + species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: N2 - result += y[1] * - (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * - 0.0356964374955379; + species[1] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; // species 2: H - result += y[2] * - (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + - 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * - 0.9920634920634921; + species[2] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; // species 3: O - result += y[3] * - (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * - 0.0625039064941559; + species[3] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; // species 4: OH - result += y[4] * - (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * - 0.0587993179279120; + species[4] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; // species 5: HO2 - result += y[5] * - (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * - 0.0302975216627280; + species[5] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; // species 6: H2 - result += y[6] * - (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + - 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * - 0.4960317460317460; + species[6] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; // species 7: H2O - result += y[7] * - (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * - 0.0555092978073827; + species[7] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; // species 8: H2O2 - result += y[8] * - (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * - 0.0293996589639560; + species[8] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; // species 9: O2 - result += y[9] * - (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * - 0.0312519532470779; + species[9] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; // species 10: CH3 - result += y[10] * - (+3.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - - 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * - 0.0665114732291320; + species[10] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; // species 11: CH4 - result += y[11] * - (+5.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - - 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * - 0.0623324814560868; + species[11] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; // species 12: HCO - result += y[12] * - (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * - 0.0344613688055690; + species[12] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; // species 13: CH2O - result += y[13] * - (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * - 0.0333044694598015; + species[13] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; // species 14: CH3O - result += y[14] * - (+3.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - - 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * - 0.0322227234645872; + species[14] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + + 7.46353680e-11 * T3; // species 15: CH3OH - result += y[15] * - (+5.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - - 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * - 0.0312090381374446; + species[15] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + + 1.04541079e-10 * T3; // species 16: CO - result += y[16] * - (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + - 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * - 0.0357015351660121; + species[16] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; // species 17: CO2 - result += y[17] * - (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + - 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * - 0.0227226249176305; + species[17] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; // species 18: C2H2 - result += y[18] * - (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + - 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * - 0.0384054074813734; + species[18] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; // species 19: C2H3 - result += y[19] * - (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * - 0.0369740442209569; + species[19] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; // species 20: C2H4 - result += y[20] * - (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * - 0.0356455407428531; + species[20] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; // species 21: C2H5 - result += y[21] * - (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * - 0.0344091941366733; + species[21] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; // species 22: C2H6 - result += y[22] * - (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * - 0.0332557366145660; + species[22] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; // species 23: HCCO - result += y[23] * - (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + - 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * - 0.0243730044602598; + species[23] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - + 2.02659244e-11 * T3; // species 24: CH2CO - result += y[24] * - (+2.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + - 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * - 0.0237885672145967; + species[24] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - + 8.05830460e-12 * T3; // species 25: CH2CHO - result += y[25] * - (+3.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - - 7.15858310e-09 * T3 + 2.86738510e-12 * T4) * - 0.0232315019165989; + species[25] = +1.07385740e-02 + 3.78298500e-06 * T - 2.14757493e-08 * T2 + + 1.14695404e-11 * T3; // species 26: CH2OCH2 - result += y[26] * - (+3.75905320e+00 - 9.44121800e-03 * T + 8.03097210e-05 * T2 - - 1.00807880e-07 * T3 + 4.00399210e-11 * T4) * - 0.0226999296302181; + species[26] = -9.44121800e-03 + 1.60619442e-04 * T - 3.02423640e-07 * T2 + + 1.60159684e-10 * T3; // species 27: aC3H4 - result += y[27] * - (+2.61304450e+00 + 1.21225750e-02 * T + 1.85398800e-05 * T2 - - 3.45251490e-08 * T3 + 1.53350790e-11 * T4) * - 0.0249594409085237; + species[27] = +1.21225750e-02 + 3.70797600e-05 * T - 1.03575447e-07 * T2 + + 6.13403160e-11 * T3; // species 28: aC3H5 - result += y[28] * - (+1.36318350e+00 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - - 3.33555550e-08 * T3 + 1.58465710e-11 * T4) * - 0.0243468945535997; + species[28] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + + 6.33862840e-11 * T3; // species 29: C3H6 - result += y[29] * - (+1.49330700e+00 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - - 1.66891200e-08 * T3 + 7.15814600e-12 * T4) * - 0.0237636938285687; + species[29] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + + 2.86325840e-11 * T3; // species 30: nC3H7 - result += y[30] * - (+1.04911730e+00 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - - 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * - 0.0232077792476038; + species[30] = +2.60089730e-02 + 4.70850320e-06 * T - 5.87853960e-08 * T2 + + 3.74880828e-11 * T3; // species 31: C4H81 - result += y[31] * - (+1.18113800e+00 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - - 2.46548880e-08 * T3 + 1.11101930e-11 * T4) * - 0.0178227703714265; + species[31] = +3.08533800e-02 + 1.01730494e-05 * T - 7.39646640e-08 * T2 + + 4.44407720e-11 * T3; // species 32: N - result += y[32] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0713928749910759; + species[32] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species 33: NO - result += y[33] * - (+4.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - - 9.33613540e-09 * T3 + 2.80357700e-12 * T4) * - 0.0333266679997334; + species[33] = -4.63897600e-03 + 2.20820440e-05 * T - 2.80084062e-08 * T2 + + 1.12143080e-11 * T3; // species 34: NO2 - result += y[34] * - (+3.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - - 2.04754260e-08 * T3 + 7.83505640e-12 * T4) * - 0.0217367677426367; + species[34] = -1.58542900e-03 + 3.33156240e-05 * T - 6.14262780e-08 * T2 + + 3.13402256e-11 * T3; // species 37: NCO - result += y[37] * - (+2.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + - 4.80169640e-09 * T3 - 1.33135950e-12 * T4) * - 0.0237998905205036; + species[37] = +8.80516880e-03 - 1.67732268e-05 * T + 1.44050892e-08 * T2 - + 5.32543800e-12 * T3; // species 38: CH3O2 - result += y[38] * - (+1.73533900e+00 + 2.22003400e-02 * T - 1.88414600e-05 * T2 + - 9.50131400e-09 * T3 - 2.21726900e-12 * T4) * - 0.0212616673399528; + species[38] = +2.22003400e-02 - 3.76829200e-05 * T + 2.85039420e-08 * T2 - + 8.86907600e-12 * T3; } else { // species 1: N2 - result += y[1] * - (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + - 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[1] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; // species 2: H - result += y[2] * - (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * - 0.9920634920634921; - // species 3: O - result += y[3] * - (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * - 0.0625039064941559; + species[2] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 3: O + species[3] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; // species 4: OH - result += y[4] * - (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + - 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * - 0.0587993179279120; + species[4] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; // species 5: HO2 - result += y[5] * - (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + - 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * - 0.0302975216627280; + species[5] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; // species 6: H2 - result += y[6] * - (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * - 0.4960317460317460; + species[6] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; // species 7: H2O - result += y[7] * - (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * - 0.0555092978073827; + species[7] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; // species 8: H2O2 - result += y[8] * - (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + - 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * - 0.0293996589639560; + species[8] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; // species 9: O2 - result += y[9] * - (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + - 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * - 0.0312519532470779; + species[9] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; // species 10: CH3 - result += y[10] * - (+2.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + - 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * - 0.0665114732291320; + species[10] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; // species 11: CH4 - result += y[11] * - (+7.48514950e-02 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + - 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * - 0.0623324814560868; + species[11] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; // species 12: HCO - result += y[12] * - (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + - 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * - 0.0344613688055690; + species[12] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; // species 13: CH2O - result += y[13] * - (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + - 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * - 0.0333044694598015; + species[13] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; // species 14: CH3O - result += y[14] * - (+4.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + - 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * - 0.0322227234645872; + species[14] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - + 1.05414839e-13 * T3; // species 15: CH3OH - result += y[15] * - (+1.78970791e+00 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + - 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * - 0.0312090381374446; + species[15] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - + 4.68240880e-13 * T3; // species 16: CO - result += y[16] * - (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + - 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * - 0.0357015351660121; + species[16] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; // species 17: CO2 - result += y[17] * - (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + - 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * - 0.0227226249176305; + species[17] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; // species 18: C2H2 - result += y[18] * - (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + - 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * - 0.0384054074813734; + species[18] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; // species 19: C2H3 - result += y[19] * - (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + - 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * - 0.0369740442209569; + species[19] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; // species 20: C2H4 - result += y[20] * - (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + - 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * - 0.0356455407428531; + species[20] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; // species 21: C2H5 - result += y[21] * - (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + - 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * - 0.0344091941366733; + species[21] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; // species 22: C2H6 - result += y[22] * - (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + - 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * - 0.0332557366145660; + species[22] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; // species 23: HCCO - result += y[23] * - (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + - 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * - 0.0243730044602598; + species[23] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - + 7.76313280e-14 * T3; // species 24: CH2CO - result += y[24] * - (+4.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + - 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * - 0.0237885672145967; + species[24] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - + 3.17935280e-13 * T3; // species 25: CH2CHO - result += y[25] * - (+5.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + - 4.07030410e-10 * T3 - 2.17601710e-14 * T4) * - 0.0232315019165989; + species[25] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - + 8.70406840e-14 * T3; // species 26: CH2OCH2 - result += y[26] * - (+5.48876410e+00 + 1.20461900e-02 * T - 4.33369310e-06 * T2 + - 7.00283110e-10 * T3 - 4.19490880e-14 * T4) * - 0.0226999296302181; + species[26] = +1.20461900e-02 - 8.66738620e-06 * T + 2.10084933e-09 * T2 - + 1.67796352e-13 * T3; // species 27: aC3H4 - result += y[27] * - (+6.31687220e+00 + 1.11337280e-02 * T - 3.96293780e-06 * T2 + - 6.35642380e-10 * T3 - 3.78755400e-14 * T4) * - 0.0249594409085237; + species[27] = +1.11337280e-02 - 7.92587560e-06 * T + 1.90692714e-09 * T2 - + 1.51502160e-13 * T3; // species 28: aC3H5 - result += y[28] * - (+6.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + - 1.10808010e-09 * T3 - 9.03638870e-14 * T4) * - 0.0243468945535997; + species[28] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - + 3.61455548e-13 * T3; // species 29: C3H6 - result += y[29] * - (+6.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + - 7.21202200e-10 * T3 - 3.76620400e-14 * T4) * - 0.0237636938285687; + species[29] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - + 1.50648160e-13 * T3; // species 30: nC3H7 - result += y[30] * - (+7.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + - 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * - 0.0232077792476038; + species[30] = +1.60314850e-02 - 1.05440476e-05 * T + 2.27665056e-09 * T2 - + 1.55450876e-13 * T3; // species 31: C4H81 - result += y[31] * - (+2.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + - 3.30896620e-09 * T3 - 2.53610450e-13 * T4) * - 0.0178227703714265; + species[31] = +3.43505070e-02 - 3.17663940e-05 * T + 9.92689860e-09 * T2 - + 1.01444180e-12 * T3; // species 32: N - result += y[32] * - (+2.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + - 3.02262450e-11 * T3 - 2.03609820e-15 * T4) * - 0.0713928749910759; + species[32] = +1.74890650e-04 - 2.38047380e-07 * T + 9.06787350e-11 * T2 - + 8.14439280e-15 * T3; // species 33: NO - result += y[33] * - (+3.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + - 6.94576690e-11 * T3 - 4.03360990e-15 * T4) * - 0.0333266679997334; + species[33] = +1.19110430e-03 - 8.58340960e-07 * T + 2.08373007e-10 * T2 - + 1.61344396e-14 * T3; // species 34: NO2 - result += y[34] * - (+4.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + - 1.57475100e-10 * T3 - 1.05108950e-14 * T4) * - 0.0217367677426367; + species[34] = +2.17239560e-03 - 1.65613812e-06 * T + 4.72425300e-10 * T2 - + 4.20435800e-14 * T3; // species 37: NCO - result += y[37] * - (+5.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + - 1.47890980e-10 * T3 - 9.09779960e-15 * T4) * - 0.0237998905205036; + species[37] = +2.30517610e-03 - 1.76066306e-06 * T + 4.43672940e-10 * T2 - + 3.63911984e-14 * T3; // species 38: CH3O2 - result += y[38] * - (+8.00891500e+00 + 5.46924100e-03 * T - 1.24339200e-06 * T2 + - 1.49181300e-10 * T3 - 7.61853300e-15 * T4) * - 0.0212616673399528; + species[38] = +5.46924100e-03 - 2.48678400e-06 * T + 4.47543900e-10 * T2 - + 3.04741320e-14 * T3; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 35: HCNO - result += y[35] * - (+2.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + - 4.41432836e-09 * T3 - 7.57521466e-13 * T4) * - 0.0232423009877978; + species[35] = +1.27505342e-02 - 2.09588472e-05 * T + 1.32429851e-08 * T2 - + 3.03008586e-12 * T3; } else { // species 35: HCNO - result += y[35] * - (+6.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + - 1.71666528e-10 * T3 - 1.01439391e-14 * T4) * - 0.0232423009877978; + species[35] = +3.02778626e-03 - 2.15408692e-06 * T + 5.14999584e-10 * T2 - + 4.05757564e-14 * T3; } // species with midpoint at T=1478 kelvin if (T < 1478) { // species 36: HNCO - result += y[36] * - (+3.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - - 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * - 0.0232423009877978; + species[36] = +7.30282357e-03 - 4.56100006e-06 * T - 1.98381389e-09 * T2 + + 1.44894301e-12 * T3; } else { // species 36: HNCO - result += y[36] * - (+6.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + - 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * - 0.0232423009877978; + species[36] = +3.17864004e-03 - 2.18757510e-06 * T + 5.12205489e-10 * T2 - + 3.98008782e-14 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[39]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[39]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 39; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -3321,7 +3147,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species with no change at a midpoint T // species 0: AR result += y[0] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.0250312891113892; @@ -3329,363 +3155,363 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 1: N2 result += y[1] * - (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * 0.0356964374955379; // species 2: H result += y[2] * - (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * 0.9920634920634921; // species 3: O result += y[3] * - (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * 0.0625039064941559; // species 4: OH result += y[4] * - (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * 0.0587993179279120; // species 5: HO2 result += y[5] * - (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * 0.0302975216627280; // species 6: H2 result += y[6] * - (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * 0.4960317460317460; // species 7: H2O result += y[7] * - (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * 0.0555092978073827; // species 8: H2O2 result += y[8] * - (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * 0.0293996589639560; // species 9: O2 result += y[9] * - (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * 0.0312519532470779; // species 10: CH3 result += y[10] * - (+2.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - + (+3.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * 0.0665114732291320; // species 11: CH4 result += y[11] * - (+4.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - + (+5.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * 0.0623324814560868; // species 12: HCO result += y[12] * - (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * 0.0344613688055690; // species 13: CH2O result += y[13] * - (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * 0.0333044694598015; // species 14: CH3O result += y[14] * - (+2.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - + (+3.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * 0.0322227234645872; // species 15: CH3OH result += y[15] * - (+4.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - + (+5.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * 0.0312090381374446; // species 16: CO result += y[16] * - (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * 0.0357015351660121; // species 17: CO2 result += y[17] * - (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * 0.0227226249176305; // species 18: C2H2 result += y[18] * - (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * 0.0384054074813734; // species 19: C2H3 result += y[19] * - (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * 0.0369740442209569; // species 20: C2H4 result += y[20] * - (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * 0.0356455407428531; // species 21: C2H5 result += y[21] * - (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * 0.0344091941366733; // species 22: C2H6 result += y[22] * - (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * 0.0332557366145660; // species 23: HCCO result += y[23] * - (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * 0.0243730044602598; // species 24: CH2CO result += y[24] * - (+1.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + + (+2.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * 0.0237885672145967; // species 25: CH2CHO result += y[25] * - (+2.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - + (+3.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - 7.15858310e-09 * T3 + 2.86738510e-12 * T4) * 0.0232315019165989; // species 26: CH2OCH2 result += y[26] * - (+2.75905320e+00 - 9.44121800e-03 * T + 8.03097210e-05 * T2 - + (+3.75905320e+00 - 9.44121800e-03 * T + 8.03097210e-05 * T2 - 1.00807880e-07 * T3 + 4.00399210e-11 * T4) * 0.0226999296302181; // species 27: aC3H4 result += y[27] * - (+1.61304450e+00 + 1.21225750e-02 * T + 1.85398800e-05 * T2 - + (+2.61304450e+00 + 1.21225750e-02 * T + 1.85398800e-05 * T2 - 3.45251490e-08 * T3 + 1.53350790e-11 * T4) * 0.0249594409085237; // species 28: aC3H5 result += y[28] * - (+3.63183500e-01 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - + (+1.36318350e+00 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - 3.33555550e-08 * T3 + 1.58465710e-11 * T4) * 0.0243468945535997; // species 29: C3H6 result += y[29] * - (+4.93307000e-01 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - + (+1.49330700e+00 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - 1.66891200e-08 * T3 + 7.15814600e-12 * T4) * 0.0237636938285687; // species 30: nC3H7 result += y[30] * - (+4.91173000e-02 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - + (+1.04911730e+00 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * 0.0232077792476038; // species 31: C4H81 result += y[31] * - (+1.81138000e-01 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - + (+1.18113800e+00 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - 2.46548880e-08 * T3 + 1.11101930e-11 * T4) * 0.0178227703714265; // species 32: N result += y[32] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.0713928749910759; // species 33: NO result += y[33] * - (+3.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - + (+4.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - 9.33613540e-09 * T3 + 2.80357700e-12 * T4) * 0.0333266679997334; // species 34: NO2 result += y[34] * - (+2.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - + (+3.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - 2.04754260e-08 * T3 + 7.83505640e-12 * T4) * 0.0217367677426367; // species 37: NCO result += y[37] * - (+1.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + + (+2.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + 4.80169640e-09 * T3 - 1.33135950e-12 * T4) * 0.0237998905205036; // species 38: CH3O2 result += y[38] * - (+7.35339000e-01 + 2.22003400e-02 * T - 1.88414600e-05 * T2 + + (+1.73533900e+00 + 2.22003400e-02 * T - 1.88414600e-05 * T2 + 9.50131400e-09 * T3 - 2.21726900e-12 * T4) * 0.0212616673399528; } else { // species 1: N2 result += y[1] * - (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; // species 2: H result += y[2] * - (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * 0.9920634920634921; // species 3: O result += y[3] * - (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * 0.0625039064941559; // species 4: OH result += y[4] * - (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * 0.0587993179279120; // species 5: HO2 result += y[5] * - (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * 0.0302975216627280; // species 6: H2 result += y[6] * - (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * 0.4960317460317460; // species 7: H2O result += y[7] * - (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * 0.0555092978073827; // species 8: H2O2 result += y[8] * - (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * 0.0293996589639560; // species 9: O2 result += y[9] * - (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * 0.0312519532470779; // species 10: CH3 result += y[10] * - (+1.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + + (+2.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * 0.0665114732291320; // species 11: CH4 result += y[11] * - (-9.25148505e-01 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + + (+7.48514950e-02 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * 0.0623324814560868; // species 12: HCO result += y[12] * - (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * 0.0344613688055690; // species 13: CH2O result += y[13] * - (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * 0.0333044694598015; // species 14: CH3O result += y[14] * - (+3.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + + (+4.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * 0.0322227234645872; // species 15: CH3OH result += y[15] * - (+7.89707910e-01 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + + (+1.78970791e+00 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * 0.0312090381374446; // species 16: CO result += y[16] * - (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * 0.0357015351660121; // species 17: CO2 result += y[17] * - (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * 0.0227226249176305; // species 18: C2H2 result += y[18] * - (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * 0.0384054074813734; // species 19: C2H3 result += y[19] * - (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * 0.0369740442209569; // species 20: C2H4 result += y[20] * - (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * 0.0356455407428531; // species 21: C2H5 result += y[21] * - (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * 0.0344091941366733; // species 22: C2H6 result += y[22] * - (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * 0.0332557366145660; // species 23: HCCO result += y[23] * - (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * 0.0243730044602598; // species 24: CH2CO result += y[24] * - (+3.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + + (+4.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * 0.0237885672145967; // species 25: CH2CHO result += y[25] * - (+4.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + + (+5.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + 4.07030410e-10 * T3 - 2.17601710e-14 * T4) * 0.0232315019165989; // species 26: CH2OCH2 result += y[26] * - (+4.48876410e+00 + 1.20461900e-02 * T - 4.33369310e-06 * T2 + + (+5.48876410e+00 + 1.20461900e-02 * T - 4.33369310e-06 * T2 + 7.00283110e-10 * T3 - 4.19490880e-14 * T4) * 0.0226999296302181; // species 27: aC3H4 result += y[27] * - (+5.31687220e+00 + 1.11337280e-02 * T - 3.96293780e-06 * T2 + + (+6.31687220e+00 + 1.11337280e-02 * T - 3.96293780e-06 * T2 + 6.35642380e-10 * T3 - 3.78755400e-14 * T4) * 0.0249594409085237; // species 28: aC3H5 result += y[28] * - (+5.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + + (+6.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + 1.10808010e-09 * T3 - 9.03638870e-14 * T4) * 0.0243468945535997; // species 29: C3H6 result += y[29] * - (+5.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + + (+6.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + 7.21202200e-10 * T3 - 3.76620400e-14 * T4) * 0.0237636938285687; // species 30: nC3H7 result += y[30] * - (+6.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + + (+7.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * 0.0232077792476038; // species 31: C4H81 result += y[31] * - (+1.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + + (+2.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + 3.30896620e-09 * T3 - 2.53610450e-13 * T4) * 0.0178227703714265; // species 32: N result += y[32] * - (+1.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + + (+2.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + 3.02262450e-11 * T3 - 2.03609820e-15 * T4) * 0.0713928749910759; // species 33: NO result += y[33] * - (+2.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + + (+3.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + 6.94576690e-11 * T3 - 4.03360990e-15 * T4) * 0.0333266679997334; // species 34: NO2 result += y[34] * - (+3.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + + (+4.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + 1.57475100e-10 * T3 - 1.05108950e-14 * T4) * 0.0217367677426367; // species 37: NCO result += y[37] * - (+4.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + + (+5.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + 1.47890980e-10 * T3 - 9.09779960e-15 * T4) * 0.0237998905205036; // species 38: CH3O2 result += y[38] * - (+7.00891500e+00 + 5.46924100e-03 * T - 1.24339200e-06 * T2 + + (+8.00891500e+00 + 5.46924100e-03 * T - 1.24339200e-06 * T2 + 1.49181300e-10 * T3 - 7.61853300e-15 * T4) * 0.0212616673399528; } @@ -3694,13 +3520,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1382) { // species 35: HCNO result += y[35] * - (+1.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + + (+2.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + 4.41432836e-09 * T3 - 7.57521466e-13 * T4) * 0.0232423009877978; } else { // species 35: HCNO result += y[35] * - (+5.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + + (+6.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + 1.71666528e-10 * T3 - 1.01439391e-14 * T4) * 0.0232423009877978; } @@ -3709,551 +3535,471 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1478) { // species 36: HNCO result += y[36] * - (+2.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - + (+3.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * 0.0232423009877978; } else { // species 36: HNCO result += y[36] * - (+5.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + + (+6.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * 0.0232423009877978; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[39]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[39]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 39; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with no change at a midpoint T // species 0: AR - result += - y[0] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * - 0.0250312891113892; + result += y[0] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: N2 - result += - y[1] * - (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * - 0.0356964374955379; + result += y[1] * + (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * + 0.0356964374955379; // species 2: H - result += - y[2] * - (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + - 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[2] * + (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * + 0.9920634920634921; // species 3: O - result += - y[3] * - (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * - 0.0625039064941559; + result += y[3] * + (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * + 0.0625039064941559; // species 4: OH - result += - y[4] * - (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * + 0.0587993179279120; // species 5: HO2 - result += - y[5] * - (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * - 0.0302975216627280; + result += y[5] * + (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * + 0.0302975216627280; // species 6: H2 - result += - y[6] * - (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + - 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * - 0.4960317460317460; + result += y[6] * + (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * + 0.4960317460317460; // species 7: H2O - result += - y[7] * - (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * - 0.0555092978073827; + result += y[7] * + (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * + 0.0555092978073827; // species 8: H2O2 - result += - y[8] * - (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * - 0.0293996589639560; + result += y[8] * + (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * + 0.0293996589639560; // species 9: O2 - result += - y[9] * - (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * - 0.0312519532470779; + result += y[9] * + (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * + 0.0312519532470779; // species 10: CH3 - result += - y[10] * - (+3.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - - 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * - 0.0665114732291320; + result += y[10] * + (+2.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - + 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * + 0.0665114732291320; // species 11: CH4 - result += - y[11] * - (+5.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - - 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * - 0.0623324814560868; + result += y[11] * + (+4.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - + 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * + 0.0623324814560868; // species 12: HCO - result += - y[12] * - (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * - 0.0344613688055690; + result += y[12] * + (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * + 0.0344613688055690; // species 13: CH2O - result += - y[13] * - (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * - 0.0333044694598015; + result += y[13] * + (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * + 0.0333044694598015; // species 14: CH3O - result += - y[14] * - (+3.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - - 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * - 0.0322227234645872; + result += y[14] * + (+2.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - + 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * + 0.0322227234645872; // species 15: CH3OH - result += - y[15] * - (+5.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - - 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * - 0.0312090381374446; + result += y[15] * + (+4.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - + 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * + 0.0312090381374446; // species 16: CO - result += - y[16] * - (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + - 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * - 0.0357015351660121; + result += y[16] * + (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * + 0.0357015351660121; // species 17: CO2 - result += - y[17] * - (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + - 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * - 0.0227226249176305; + result += y[17] * + (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * + 0.0227226249176305; // species 18: C2H2 - result += - y[18] * - (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + - 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * - 0.0384054074813734; + result += y[18] * + (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * + 0.0384054074813734; // species 19: C2H3 - result += - y[19] * - (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * - 0.0369740442209569; + result += y[19] * + (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * + 0.0369740442209569; // species 20: C2H4 - result += - y[20] * - (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * - 0.0356455407428531; + result += y[20] * + (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * + 0.0356455407428531; // species 21: C2H5 - result += - y[21] * - (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * - 0.0344091941366733; + result += y[21] * + (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * + 0.0344091941366733; // species 22: C2H6 - result += - y[22] * - (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * - 0.0332557366145660; + result += y[22] * + (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * + 0.0332557366145660; // species 23: HCCO - result += - y[23] * - (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + - 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * - 0.0243730044602598; + result += y[23] * + (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * + 0.0243730044602598; // species 24: CH2CO - result += - y[24] * - (+2.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + - 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.27000000e+03 * invT) * - 0.0237885672145967; + result += y[24] * + (+1.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + + 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * + 0.0237885672145967; // species 25: CH2CHO - result += - y[25] * - (+3.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - - 1.78964578e-09 * T3 + 5.73477020e-13 * T4 + 6.20000000e+01 * invT) * - 0.0232315019165989; + result += y[25] * + (+2.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - + 7.15858310e-09 * T3 + 2.86738510e-12 * T4) * + 0.0232315019165989; // species 26: CH2OCH2 - result += - y[26] * - (+3.75905320e+00 - 4.72060900e-03 * T + 2.67699070e-05 * T2 - - 2.52019700e-08 * T3 + 8.00798420e-12 * T4 - 7.56081430e+03 * invT) * - 0.0226999296302181; + result += y[26] * + (+2.75905320e+00 - 9.44121800e-03 * T + 8.03097210e-05 * T2 - + 1.00807880e-07 * T3 + 4.00399210e-11 * T4) * + 0.0226999296302181; // species 27: aC3H4 - result += - y[27] * - (+2.61304450e+00 + 6.06128750e-03 * T + 6.17996000e-06 * T2 - - 8.63128725e-09 * T3 + 3.06701580e-12 * T4 + 2.15415670e+04 * invT) * - 0.0249594409085237; + result += y[27] * + (+1.61304450e+00 + 1.21225750e-02 * T + 1.85398800e-05 * T2 - + 3.45251490e-08 * T3 + 1.53350790e-11 * T4) * + 0.0249594409085237; // species 28: aC3H5 - result += - y[28] * - (+1.36318350e+00 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - - 8.33888875e-09 * T3 + 3.16931420e-12 * T4 + 1.92456290e+04 * invT) * - 0.0243468945535997; + result += y[28] * + (+3.63183500e-01 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - + 3.33555550e-08 * T3 + 1.58465710e-11 * T4) * + 0.0243468945535997; // species 29: C3H6 - result += - y[29] * - (+1.49330700e+00 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - - 4.17228000e-09 * T3 + 1.43162920e-12 * T4 + 1.07482600e+03 * invT) * - 0.0237636938285687; + result += y[29] * + (+4.93307000e-01 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - + 1.66891200e-08 * T3 + 7.15814600e-12 * T4) * + 0.0237636938285687; // species 30: nC3H7 - result += - y[30] * - (+1.04911730e+00 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - - 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * - 0.0232077792476038; + result += y[30] * + (+4.91173000e-02 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - + 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * + 0.0232077792476038; // species 31: C4H81 - result += - y[31] * - (+1.18113800e+00 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - - 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT) * - 0.0178227703714265; + result += y[31] * + (+1.81138000e-01 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - + 2.46548880e-08 * T3 + 1.11101930e-11 * T4) * + 0.0178227703714265; // species 32: N - result += - y[32] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 5.61046370e+04 * invT) * - 0.0713928749910759; + result += y[32] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.0713928749910759; // species 33: NO - result += - y[33] * - (+4.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - - 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + 9.84462300e+03 * invT) * - 0.0333266679997334; + result += y[33] * + (+3.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - + 9.33613540e-09 * T3 + 2.80357700e-12 * T4) * + 0.0333266679997334; // species 34: NO2 - result += - y[34] * - (+3.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - - 5.11885650e-09 * T3 + 1.56701128e-12 * T4 + 2.89661790e+03 * invT) * - 0.0217367677426367; + result += y[34] * + (+2.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - + 2.04754260e-08 * T3 + 7.83505640e-12 * T4) * + 0.0217367677426367; // species 37: NCO - result += - y[37] * - (+2.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + - 1.20042410e-09 * T3 - 2.66271900e-13 * T4 + 1.46824770e+04 * invT) * - 0.0237998905205036; + result += y[37] * + (+1.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + + 4.80169640e-09 * T3 - 1.33135950e-12 * T4) * + 0.0237998905205036; // species 38: CH3O2 - result += - y[38] * - (+1.73533900e+00 + 1.11001700e-02 * T - 6.28048667e-06 * T2 + - 2.37532850e-09 * T3 - 4.43453800e-13 * T4 + 7.40078900e+02 * invT) * - 0.0212616673399528; + result += y[38] * + (+7.35339000e-01 + 2.22003400e-02 * T - 1.88414600e-05 * T2 + + 9.50131400e-09 * T3 - 2.21726900e-12 * T4) * + 0.0212616673399528; } else { // species 1: N2 - result += - y[1] * - (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + - 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; - // species 2: H - result += - y[2] * - (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[1] * + (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; + // species 2: H + result += y[2] * + (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * + 0.9920634920634921; // species 3: O - result += - y[3] * - (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * - 0.0625039064941559; + result += y[3] * + (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * + 0.0625039064941559; // species 4: OH - result += - y[4] * - (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + - 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * + 0.0587993179279120; // species 5: HO2 - result += - y[5] * - (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * - 0.0302975216627280; + result += y[5] * + (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * + 0.0302975216627280; // species 6: H2 - result += - y[6] * - (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * - 0.4960317460317460; + result += y[6] * + (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * + 0.4960317460317460; // species 7: H2O - result += - y[7] * - (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * - 0.0555092978073827; + result += y[7] * + (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * + 0.0555092978073827; // species 8: H2O2 - result += - y[8] * - (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + - 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * - 0.0293996589639560; + result += y[8] * + (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * + 0.0293996589639560; // species 9: O2 - result += - y[9] * - (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + - 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * - 0.0312519532470779; + result += y[9] * + (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * + 0.0312519532470779; // species 10: CH3 - result += - y[10] * - (+2.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + - 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * - 0.0665114732291320; + result += y[10] * + (+1.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + + 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * + 0.0665114732291320; // species 11: CH4 - result += - y[11] * - (+7.48514950e-02 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + - 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * - 0.0623324814560868; + result += y[11] * + (-9.25148505e-01 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + + 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * + 0.0623324814560868; // species 12: HCO - result += - y[12] * - (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + - 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * - 0.0344613688055690; + result += y[12] * + (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * + 0.0344613688055690; // species 13: CH2O - result += - y[13] * - (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + - 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * - 0.0333044694598015; + result += y[13] * + (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * + 0.0333044694598015; // species 14: CH3O - result += - y[14] * - (+4.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + - 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * - 0.0322227234645872; + result += y[14] * + (+3.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + + 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * + 0.0322227234645872; // species 15: CH3OH - result += - y[15] * - (+1.78970791e+00 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + - 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * - 0.0312090381374446; + result += y[15] * + (+7.89707910e-01 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + + 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * + 0.0312090381374446; // species 16: CO - result += - y[16] * - (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + - 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * - 0.0357015351660121; + result += y[16] * + (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * + 0.0357015351660121; // species 17: CO2 - result += - y[17] * - (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + - 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * - 0.0227226249176305; + result += y[17] * + (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * + 0.0227226249176305; // species 18: C2H2 - result += - y[18] * - (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + - 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * - 0.0384054074813734; + result += y[18] * + (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * + 0.0384054074813734; // species 19: C2H3 - result += - y[19] * - (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + - 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * - 0.0369740442209569; + result += y[19] * + (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * + 0.0369740442209569; // species 20: C2H4 - result += - y[20] * - (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + - 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * - 0.0356455407428531; + result += y[20] * + (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * + 0.0356455407428531; // species 21: C2H5 - result += - y[21] * - (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + - 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * - 0.0344091941366733; + result += y[21] * + (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * + 0.0344091941366733; // species 22: C2H6 - result += - y[22] * - (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + - 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * - 0.0332557366145660; + result += y[22] * + (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * + 0.0332557366145660; // species 23: HCCO - result += - y[23] * - (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + - 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * - 0.0243730044602598; + result += y[23] * + (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * + 0.0243730044602598; // species 24: CH2CO - result += - y[24] * - (+4.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + - 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.77850000e+03 * invT) * - 0.0237885672145967; + result += y[24] * + (+3.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + + 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * + 0.0237885672145967; // species 25: CH2CHO - result += - y[25] * - (+5.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + - 1.01757603e-10 * T3 - 4.35203420e-15 * T4 - 9.69500000e+02 * invT) * - 0.0232315019165989; + result += y[25] * + (+4.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + + 4.07030410e-10 * T3 - 2.17601710e-14 * T4) * + 0.0232315019165989; // species 26: CH2OCH2 - result += - y[26] * - (+5.48876410e+00 + 6.02309500e-03 * T - 1.44456437e-06 * T2 + - 1.75070777e-10 * T3 - 8.38981760e-15 * T4 - 9.18042510e+03 * invT) * - 0.0226999296302181; + result += y[26] * + (+4.48876410e+00 + 1.20461900e-02 * T - 4.33369310e-06 * T2 + + 7.00283110e-10 * T3 - 4.19490880e-14 * T4) * + 0.0226999296302181; // species 27: aC3H4 - result += - y[27] * - (+6.31687220e+00 + 5.56686400e-03 * T - 1.32097927e-06 * T2 + - 1.58910595e-10 * T3 - 7.57510800e-15 * T4 + 2.01174950e+04 * invT) * - 0.0249594409085237; + result += y[27] * + (+5.31687220e+00 + 1.11337280e-02 * T - 3.96293780e-06 * T2 + + 6.35642380e-10 * T3 - 3.78755400e-14 * T4) * + 0.0249594409085237; // species 28: aC3H5 - result += - y[28] * - (+6.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + - 2.77020025e-10 * T3 - 1.80727774e-14 * T4 + 1.74824490e+04 * invT) * - 0.0243468945535997; + result += y[28] * + (+5.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + + 1.10808010e-09 * T3 - 9.03638870e-14 * T4) * + 0.0243468945535997; // species 29: C3H6 - result += - y[29] * - (+6.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + - 1.80300550e-10 * T3 - 7.53240800e-15 * T4 - 9.23570300e+02 * invT) * - 0.0237636938285687; + result += y[29] * + (+5.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + + 7.21202200e-10 * T3 - 3.76620400e-14 * T4) * + 0.0237636938285687; // species 30: nC3H7 - result += - y[30] * - (+7.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + - 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * - 0.0232077792476038; + result += y[30] * + (+6.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + + 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * + 0.0232077792476038; // species 31: C4H81 - result += - y[31] * - (+2.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + - 8.27241550e-10 * T3 - 5.07220900e-14 * T4 - 2.13972310e+03 * invT) * - 0.0178227703714265; + result += y[31] * + (+1.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + + 3.30896620e-09 * T3 - 2.53610450e-13 * T4) * + 0.0178227703714265; // species 32: N - result += - y[32] * - (+2.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + - 7.55656125e-12 * T3 - 4.07219640e-16 * T4 + 5.61337730e+04 * invT) * - 0.0713928749910759; + result += y[32] * + (+1.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + + 3.02262450e-11 * T3 - 2.03609820e-15 * T4) * + 0.0713928749910759; // species 33: NO - result += - y[33] * - (+3.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + - 1.73644173e-11 * T3 - 8.06721980e-16 * T4 + 9.92097460e+03 * invT) * - 0.0333266679997334; + result += y[33] * + (+2.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + + 6.94576690e-11 * T3 - 4.03360990e-15 * T4) * + 0.0333266679997334; // species 34: NO2 - result += - y[34] * - (+4.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + - 3.93687750e-11 * T3 - 2.10217900e-15 * T4 + 2.31649830e+03 * invT) * - 0.0217367677426367; + result += y[34] * + (+3.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + + 1.57475100e-10 * T3 - 1.05108950e-14 * T4) * + 0.0217367677426367; // species 37: NCO - result += - y[37] * - (+5.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + - 3.69727450e-11 * T3 - 1.81955992e-15 * T4 + 1.40041230e+04 * invT) * - 0.0237998905205036; + result += y[37] * + (+4.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + + 1.47890980e-10 * T3 - 9.09779960e-15 * T4) * + 0.0237998905205036; // species 38: CH3O2 - result += - y[38] * - (+8.00891500e+00 + 2.73462050e-03 * T - 4.14464000e-07 * T2 + - 3.72953250e-11 * T3 - 1.52370660e-15 * T4 - 1.13786900e+03 * invT) * - 0.0212616673399528; + result += y[38] * + (+7.00891500e+00 + 5.46924100e-03 * T - 1.24339200e-06 * T2 + + 1.49181300e-10 * T3 - 7.61853300e-15 * T4) * + 0.0212616673399528; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 35: HCNO - result += - y[35] * - (+2.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + - 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + 1.92990252e+04 * invT) * - 0.0232423009877978; + result += y[35] * + (+1.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + + 4.41432836e-09 * T3 - 7.57521466e-13 * T4) * + 0.0232423009877978; } else { // species 35: HCNO - result += - y[35] * - (+6.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + - 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + 1.79661339e+04 * invT) * - 0.0232423009877978; + result += y[35] * + (+5.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + + 1.71666528e-10 * T3 - 1.01439391e-14 * T4) * + 0.0232423009877978; } // species with midpoint at T=1478 kelvin if (T < 1478) { // species 36: HNCO - result += - y[36] * - (+3.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - - 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - 1.55873636e+04 * invT) * - 0.0232423009877978; + result += y[36] * + (+2.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - + 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * + 0.0232423009877978; } else { // species 36: HNCO - result += - y[36] * - (+6.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + - 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT) * - 0.0232423009877978; + result += y[36] * + (+5.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + + 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * + 0.0232423009877978; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[39]; // temporary energy array + amrex::Real hml[39]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 39; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -4265,7 +4011,7 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: AR result += y[0] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * 0.0250312891113892; @@ -4274,434 +4020,434 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 1: N2 result += y[1] * - (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * 0.0356964374955379; // species 2: H result += y[2] * - (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 3: O result += y[3] * - (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * 0.0625039064941559; // species 4: OH result += y[4] * - (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * 0.0587993179279120; // species 5: HO2 result += y[5] * - (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * 0.0302975216627280; // species 6: H2 result += y[6] * - (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * 0.4960317460317460; // species 7: H2O result += y[7] * - (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * 0.0555092978073827; // species 8: H2O2 result += y[8] * - (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * 0.0293996589639560; // species 9: O2 result += y[9] * - (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * 0.0312519532470779; // species 10: CH3 result += y[10] * - (+2.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - + (+3.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * 0.0665114732291320; // species 11: CH4 result += y[11] * - (+4.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - + (+5.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * 0.0623324814560868; // species 12: HCO result += y[12] * - (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * 0.0344613688055690; // species 13: CH2O result += y[13] * - (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * 0.0333044694598015; // species 14: CH3O result += y[14] * - (+2.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - + (+3.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * 0.0322227234645872; // species 15: CH3OH result += y[15] * - (+4.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - + (+5.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * 0.0312090381374446; // species 16: CO result += y[16] * - (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * 0.0357015351660121; // species 17: CO2 result += y[17] * - (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * 0.0227226249176305; // species 18: C2H2 result += y[18] * - (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * 0.0384054074813734; // species 19: C2H3 result += y[19] * - (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * 0.0369740442209569; // species 20: C2H4 result += y[20] * - (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * 0.0356455407428531; // species 21: C2H5 result += y[21] * - (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * 0.0344091941366733; // species 22: C2H6 result += y[22] * - (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * 0.0332557366145660; // species 23: HCCO result += y[23] * - (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * 0.0243730044602598; // species 24: CH2CO result += y[24] * - (+1.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + + (+2.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.27000000e+03 * invT) * 0.0237885672145967; // species 25: CH2CHO result += y[25] * - (+2.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - + (+3.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - 1.78964578e-09 * T3 + 5.73477020e-13 * T4 + 6.20000000e+01 * invT) * 0.0232315019165989; // species 26: CH2OCH2 result += y[26] * - (+2.75905320e+00 - 4.72060900e-03 * T + 2.67699070e-05 * T2 - + (+3.75905320e+00 - 4.72060900e-03 * T + 2.67699070e-05 * T2 - 2.52019700e-08 * T3 + 8.00798420e-12 * T4 - 7.56081430e+03 * invT) * 0.0226999296302181; // species 27: aC3H4 result += y[27] * - (+1.61304450e+00 + 6.06128750e-03 * T + 6.17996000e-06 * T2 - + (+2.61304450e+00 + 6.06128750e-03 * T + 6.17996000e-06 * T2 - 8.63128725e-09 * T3 + 3.06701580e-12 * T4 + 2.15415670e+04 * invT) * 0.0249594409085237; // species 28: aC3H5 result += y[28] * - (+3.63183500e-01 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - + (+1.36318350e+00 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - 8.33888875e-09 * T3 + 3.16931420e-12 * T4 + 1.92456290e+04 * invT) * 0.0243468945535997; // species 29: C3H6 result += y[29] * - (+4.93307000e-01 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - + (+1.49330700e+00 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - 4.17228000e-09 * T3 + 1.43162920e-12 * T4 + 1.07482600e+03 * invT) * 0.0237636938285687; // species 30: nC3H7 result += y[30] * - (+4.91173000e-02 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - + (+1.04911730e+00 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * 0.0232077792476038; // species 31: C4H81 result += y[31] * - (+1.81138000e-01 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - + (+1.18113800e+00 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT) * 0.0178227703714265; // species 32: N result += y[32] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 5.61046370e+04 * invT) * 0.0713928749910759; // species 33: NO result += y[33] * - (+3.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - + (+4.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + 9.84462300e+03 * invT) * 0.0333266679997334; // species 34: NO2 result += y[34] * - (+2.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - + (+3.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - 5.11885650e-09 * T3 + 1.56701128e-12 * T4 + 2.89661790e+03 * invT) * 0.0217367677426367; // species 37: NCO result += y[37] * - (+1.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + + (+2.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + 1.20042410e-09 * T3 - 2.66271900e-13 * T4 + 1.46824770e+04 * invT) * 0.0237998905205036; // species 38: CH3O2 result += y[38] * - (+7.35339000e-01 + 1.11001700e-02 * T - 6.28048667e-06 * T2 + + (+1.73533900e+00 + 1.11001700e-02 * T - 6.28048667e-06 * T2 + 2.37532850e-09 * T3 - 4.43453800e-13 * T4 + 7.40078900e+02 * invT) * 0.0212616673399528; } else { // species 1: N2 result += y[1] * - (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; // species 2: H result += y[2] * - (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 3: O result += y[3] * - (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * 0.0625039064941559; // species 4: OH result += y[4] * - (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * 0.0587993179279120; // species 5: HO2 result += y[5] * - (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * 0.0302975216627280; // species 6: H2 result += y[6] * - (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * 0.4960317460317460; // species 7: H2O result += y[7] * - (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * 0.0555092978073827; // species 8: H2O2 result += y[8] * - (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * 0.0293996589639560; // species 9: O2 result += y[9] * - (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * 0.0312519532470779; // species 10: CH3 result += y[10] * - (+1.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + + (+2.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * 0.0665114732291320; // species 11: CH4 result += y[11] * - (-9.25148505e-01 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + + (+7.48514950e-02 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * 0.0623324814560868; // species 12: HCO result += y[12] * - (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * 0.0344613688055690; // species 13: CH2O result += y[13] * - (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * 0.0333044694598015; // species 14: CH3O result += y[14] * - (+3.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + + (+4.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * 0.0322227234645872; // species 15: CH3OH result += y[15] * - (+7.89707910e-01 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + + (+1.78970791e+00 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * 0.0312090381374446; // species 16: CO result += y[16] * - (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * 0.0357015351660121; // species 17: CO2 result += y[17] * - (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * 0.0227226249176305; // species 18: C2H2 result += y[18] * - (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * 0.0384054074813734; // species 19: C2H3 result += y[19] * - (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * 0.0369740442209569; // species 20: C2H4 result += y[20] * - (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * 0.0356455407428531; // species 21: C2H5 result += y[21] * - (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * 0.0344091941366733; // species 22: C2H6 result += y[22] * - (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * 0.0332557366145660; // species 23: HCCO result += y[23] * - (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * 0.0243730044602598; // species 24: CH2CO result += y[24] * - (+3.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + + (+4.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.77850000e+03 * invT) * 0.0237885672145967; // species 25: CH2CHO result += y[25] * - (+4.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + + (+5.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + 1.01757603e-10 * T3 - 4.35203420e-15 * T4 - 9.69500000e+02 * invT) * 0.0232315019165989; // species 26: CH2OCH2 result += y[26] * - (+4.48876410e+00 + 6.02309500e-03 * T - 1.44456437e-06 * T2 + + (+5.48876410e+00 + 6.02309500e-03 * T - 1.44456437e-06 * T2 + 1.75070777e-10 * T3 - 8.38981760e-15 * T4 - 9.18042510e+03 * invT) * 0.0226999296302181; // species 27: aC3H4 result += y[27] * - (+5.31687220e+00 + 5.56686400e-03 * T - 1.32097927e-06 * T2 + + (+6.31687220e+00 + 5.56686400e-03 * T - 1.32097927e-06 * T2 + 1.58910595e-10 * T3 - 7.57510800e-15 * T4 + 2.01174950e+04 * invT) * 0.0249594409085237; // species 28: aC3H5 result += y[28] * - (+5.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + + (+6.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + 2.77020025e-10 * T3 - 1.80727774e-14 * T4 + 1.74824490e+04 * invT) * 0.0243468945535997; // species 29: C3H6 result += y[29] * - (+5.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + + (+6.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + 1.80300550e-10 * T3 - 7.53240800e-15 * T4 - 9.23570300e+02 * invT) * 0.0237636938285687; // species 30: nC3H7 result += y[30] * - (+6.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + + (+7.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * 0.0232077792476038; // species 31: C4H81 result += y[31] * - (+1.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + + (+2.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + 8.27241550e-10 * T3 - 5.07220900e-14 * T4 - 2.13972310e+03 * invT) * 0.0178227703714265; // species 32: N result += y[32] * - (+1.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + + (+2.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + 7.55656125e-12 * T3 - 4.07219640e-16 * T4 + 5.61337730e+04 * invT) * 0.0713928749910759; // species 33: NO result += y[33] * - (+2.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + + (+3.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + 1.73644173e-11 * T3 - 8.06721980e-16 * T4 + 9.92097460e+03 * invT) * 0.0333266679997334; // species 34: NO2 result += y[34] * - (+3.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + + (+4.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + 3.93687750e-11 * T3 - 2.10217900e-15 * T4 + 2.31649830e+03 * invT) * 0.0217367677426367; // species 37: NCO result += y[37] * - (+4.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + + (+5.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + 3.69727450e-11 * T3 - 1.81955992e-15 * T4 + 1.40041230e+04 * invT) * 0.0237998905205036; // species 38: CH3O2 result += y[38] * - (+7.00891500e+00 + 2.73462050e-03 * T - 4.14464000e-07 * T2 + + (+8.00891500e+00 + 2.73462050e-03 * T - 4.14464000e-07 * T2 + 3.72953250e-11 * T3 - 1.52370660e-15 * T4 - 1.13786900e+03 * invT) * 0.0212616673399528; } @@ -4711,14 +4457,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 35: HCNO result += y[35] * - (+1.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + + (+2.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + 1.92990252e+04 * invT) * 0.0232423009877978; } else { // species 35: HCNO result += y[35] * - (+5.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + + (+6.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + 1.79661339e+04 * invT) * 0.0232423009877978; } @@ -4728,252 +4474,763 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 36: HNCO result += y[36] * - (+2.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - + (+3.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - 1.55873636e+04 * invT) * 0.0232423009877978; } else { // species 36: HNCO result += y[36] * - (+5.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + + (+6.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT) * 0.0232423009877978; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[39]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[39]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 39; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - sbml = result * 8.31446261815324e+07; -} - -// get mixture entropy in mass units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) -{ - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[39]; // temporary storage - amrex::Real x[39]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 39; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (39.950000 * YOW); - x[1] = y[1] / (28.014000 * YOW); - x[2] = y[2] / (1.008000 * YOW); - x[3] = y[3] / (15.999000 * YOW); - x[4] = y[4] / (17.007000 * YOW); - x[5] = y[5] / (33.006000 * YOW); - x[6] = y[6] / (2.016000 * YOW); - x[7] = y[7] / (18.015000 * YOW); - x[8] = y[8] / (34.014000 * YOW); - x[9] = y[9] / (31.998000 * YOW); - x[10] = y[10] / (15.035000 * YOW); - x[11] = y[11] / (16.043000 * YOW); - x[12] = y[12] / (29.018000 * YOW); - x[13] = y[13] / (30.026000 * YOW); - x[14] = y[14] / (31.034000 * YOW); - x[15] = y[15] / (32.042000 * YOW); - x[16] = y[16] / (28.010000 * YOW); - x[17] = y[17] / (44.009000 * YOW); - x[18] = y[18] / (26.038000 * YOW); - x[19] = y[19] / (27.046000 * YOW); - x[20] = y[20] / (28.054000 * YOW); - x[21] = y[21] / (29.062000 * YOW); - x[22] = y[22] / (30.070000 * YOW); - x[23] = y[23] / (41.029000 * YOW); - x[24] = y[24] / (42.037000 * YOW); - x[25] = y[25] / (43.045000 * YOW); - x[26] = y[26] / (44.053000 * YOW); - x[27] = y[27] / (40.065000 * YOW); - x[28] = y[28] / (41.073000 * YOW); - x[29] = y[29] / (42.081000 * YOW); - x[30] = y[30] / (43.089000 * YOW); - x[31] = y[31] / (56.108000 * YOW); - x[32] = y[32] / (14.007000 * YOW); - x[33] = y[33] / (30.006000 * YOW); - x[34] = y[34] / (46.005000 * YOW); - x[35] = y[35] / (43.025000 * YOW); - x[36] = y[36] / (43.025000 * YOW); - x[37] = y[37] / (42.017000 * YOW); - x[38] = y[38] / (47.033000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 39; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); - } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; + ubml = result * RT; } -// get temperature given internal energy in mass units and mass fracs +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; - } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); - } - for (int i = 0; i < maxiter; ++i) { - CKUBMS(t1, y, e1); - CKCVBS(t1, y, cv); - dt = (e - e1) / cv; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; -// get temperature given enthalpy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_HY( - const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real h1, hmin, hmax, cp, t1, dt; - CKHBMS(tmin, y, hmin); - CKHBMS(tmax, y, hmax); - if (h < hmin) { - // Linear Extrapolation below tmin - CKCPBS(tmin, y, cp); - t = tmin - (hmin - h) / cp; - ierr = 1; - return; - } - if (h > hmax) { - // Linear Extrapolation above tmax - CKCPBS(tmax, y, cp); - t = tmax - (hmax - h) / cp; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); - } - for (int i = 0; i < maxiter; ++i) { - CKHBMS(t1, y, h1); - CKCPBS(t1, y, cp); - dt = (h - h1) / cp; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} + // species with no change at a midpoint T + // species 0: AR + result += + y[0] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * + 0.0250312891113892; -// Compute P = rhoRT/W(x) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPX( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& P) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 39.950000; // AR - XW += x[1] * 28.014000; // N2 - XW += x[2] * 1.008000; // H - XW += x[3] * 15.999000; // O - XW += x[4] * 17.007000; // OH - XW += x[5] * 33.006000; // HO2 - XW += x[6] * 2.016000; // H2 - XW += x[7] * 18.015000; // H2O - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 31.998000; // O2 - XW += x[10] * 15.035000; // CH3 - XW += x[11] * 16.043000; // CH4 - XW += x[12] * 29.018000; // HCO - XW += x[13] * 30.026000; // CH2O - XW += x[14] * 31.034000; // CH3O - XW += x[15] * 32.042000; // CH3OH - XW += x[16] * 28.010000; // CO - XW += x[17] * 44.009000; // CO2 - XW += x[18] * 26.038000; // C2H2 - XW += x[19] * 27.046000; // C2H3 - XW += x[20] * 28.054000; // C2H4 - XW += x[21] * 29.062000; // C2H5 - XW += x[22] * 30.070000; // C2H6 - XW += x[23] * 41.029000; // HCCO - XW += x[24] * 42.037000; // CH2CO - XW += x[25] * 43.045000; // CH2CHO + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: N2 + result += + y[1] * + (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * + 0.0356964374955379; + // species 2: H + result += + y[2] * + (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; + // species 3: O + result += + y[3] * + (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * + 0.0625039064941559; + // species 4: OH + result += + y[4] * + (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * + 0.0587993179279120; + // species 5: HO2 + result += + y[5] * + (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * + 0.0302975216627280; + // species 6: H2 + result += + y[6] * + (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * + 0.4960317460317460; + // species 7: H2O + result += + y[7] * + (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * + 0.0555092978073827; + // species 8: H2O2 + result += + y[8] * + (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * + 0.0293996589639560; + // species 9: O2 + result += + y[9] * + (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * + 0.0312519532470779; + // species 10: CH3 + result += + y[10] * + (+2.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - + 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * + 0.0665114732291320; + // species 11: CH4 + result += + y[11] * + (+4.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - + 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * + 0.0623324814560868; + // species 12: HCO + result += + y[12] * + (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * + 0.0344613688055690; + // species 13: CH2O + result += + y[13] * + (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * + 0.0333044694598015; + // species 14: CH3O + result += + y[14] * + (+2.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - + 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * + 0.0322227234645872; + // species 15: CH3OH + result += + y[15] * + (+4.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - + 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * + 0.0312090381374446; + // species 16: CO + result += + y[16] * + (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * + 0.0357015351660121; + // species 17: CO2 + result += + y[17] * + (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * + 0.0227226249176305; + // species 18: C2H2 + result += + y[18] * + (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * + 0.0384054074813734; + // species 19: C2H3 + result += + y[19] * + (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * + 0.0369740442209569; + // species 20: C2H4 + result += + y[20] * + (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * + 0.0356455407428531; + // species 21: C2H5 + result += + y[21] * + (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * + 0.0344091941366733; + // species 22: C2H6 + result += + y[22] * + (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * + 0.0332557366145660; + // species 23: HCCO + result += + y[23] * + (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * + 0.0243730044602598; + // species 24: CH2CO + result += + y[24] * + (+1.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + + 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.27000000e+03 * invT) * + 0.0237885672145967; + // species 25: CH2CHO + result += + y[25] * + (+2.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - + 1.78964578e-09 * T3 + 5.73477020e-13 * T4 + 6.20000000e+01 * invT) * + 0.0232315019165989; + // species 26: CH2OCH2 + result += + y[26] * + (+2.75905320e+00 - 4.72060900e-03 * T + 2.67699070e-05 * T2 - + 2.52019700e-08 * T3 + 8.00798420e-12 * T4 - 7.56081430e+03 * invT) * + 0.0226999296302181; + // species 27: aC3H4 + result += + y[27] * + (+1.61304450e+00 + 6.06128750e-03 * T + 6.17996000e-06 * T2 - + 8.63128725e-09 * T3 + 3.06701580e-12 * T4 + 2.15415670e+04 * invT) * + 0.0249594409085237; + // species 28: aC3H5 + result += + y[28] * + (+3.63183500e-01 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - + 8.33888875e-09 * T3 + 3.16931420e-12 * T4 + 1.92456290e+04 * invT) * + 0.0243468945535997; + // species 29: C3H6 + result += + y[29] * + (+4.93307000e-01 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - + 4.17228000e-09 * T3 + 1.43162920e-12 * T4 + 1.07482600e+03 * invT) * + 0.0237636938285687; + // species 30: nC3H7 + result += + y[30] * + (+4.91173000e-02 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - + 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * + 0.0232077792476038; + // species 31: C4H81 + result += + y[31] * + (+1.81138000e-01 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - + 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT) * + 0.0178227703714265; + // species 32: N + result += + y[32] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 5.61046370e+04 * invT) * + 0.0713928749910759; + // species 33: NO + result += + y[33] * + (+3.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - + 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + 9.84462300e+03 * invT) * + 0.0333266679997334; + // species 34: NO2 + result += + y[34] * + (+2.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - + 5.11885650e-09 * T3 + 1.56701128e-12 * T4 + 2.89661790e+03 * invT) * + 0.0217367677426367; + // species 37: NCO + result += + y[37] * + (+1.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + + 1.20042410e-09 * T3 - 2.66271900e-13 * T4 + 1.46824770e+04 * invT) * + 0.0237998905205036; + // species 38: CH3O2 + result += + y[38] * + (+7.35339000e-01 + 1.11001700e-02 * T - 6.28048667e-06 * T2 + + 2.37532850e-09 * T3 - 4.43453800e-13 * T4 + 7.40078900e+02 * invT) * + 0.0212616673399528; + } else { + // species 1: N2 + result += + y[1] * + (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; + // species 2: H + result += + y[2] * + (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; + // species 3: O + result += + y[3] * + (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * + 0.0625039064941559; + // species 4: OH + result += + y[4] * + (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * + 0.0587993179279120; + // species 5: HO2 + result += + y[5] * + (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * + 0.0302975216627280; + // species 6: H2 + result += + y[6] * + (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * + 0.4960317460317460; + // species 7: H2O + result += + y[7] * + (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * + 0.0555092978073827; + // species 8: H2O2 + result += + y[8] * + (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * + 0.0293996589639560; + // species 9: O2 + result += + y[9] * + (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * + 0.0312519532470779; + // species 10: CH3 + result += + y[10] * + (+1.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + + 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * + 0.0665114732291320; + // species 11: CH4 + result += + y[11] * + (-9.25148505e-01 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + + 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * + 0.0623324814560868; + // species 12: HCO + result += + y[12] * + (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * + 0.0344613688055690; + // species 13: CH2O + result += + y[13] * + (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * + 0.0333044694598015; + // species 14: CH3O + result += + y[14] * + (+3.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + + 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * + 0.0322227234645872; + // species 15: CH3OH + result += + y[15] * + (+7.89707910e-01 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + + 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * + 0.0312090381374446; + // species 16: CO + result += + y[16] * + (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * + 0.0357015351660121; + // species 17: CO2 + result += + y[17] * + (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * + 0.0227226249176305; + // species 18: C2H2 + result += + y[18] * + (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * + 0.0384054074813734; + // species 19: C2H3 + result += + y[19] * + (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * + 0.0369740442209569; + // species 20: C2H4 + result += + y[20] * + (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * + 0.0356455407428531; + // species 21: C2H5 + result += + y[21] * + (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * + 0.0344091941366733; + // species 22: C2H6 + result += + y[22] * + (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * + 0.0332557366145660; + // species 23: HCCO + result += + y[23] * + (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * + 0.0243730044602598; + // species 24: CH2CO + result += + y[24] * + (+3.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + + 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.77850000e+03 * invT) * + 0.0237885672145967; + // species 25: CH2CHO + result += + y[25] * + (+4.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + + 1.01757603e-10 * T3 - 4.35203420e-15 * T4 - 9.69500000e+02 * invT) * + 0.0232315019165989; + // species 26: CH2OCH2 + result += + y[26] * + (+4.48876410e+00 + 6.02309500e-03 * T - 1.44456437e-06 * T2 + + 1.75070777e-10 * T3 - 8.38981760e-15 * T4 - 9.18042510e+03 * invT) * + 0.0226999296302181; + // species 27: aC3H4 + result += + y[27] * + (+5.31687220e+00 + 5.56686400e-03 * T - 1.32097927e-06 * T2 + + 1.58910595e-10 * T3 - 7.57510800e-15 * T4 + 2.01174950e+04 * invT) * + 0.0249594409085237; + // species 28: aC3H5 + result += + y[28] * + (+5.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + + 2.77020025e-10 * T3 - 1.80727774e-14 * T4 + 1.74824490e+04 * invT) * + 0.0243468945535997; + // species 29: C3H6 + result += + y[29] * + (+5.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + + 1.80300550e-10 * T3 - 7.53240800e-15 * T4 - 9.23570300e+02 * invT) * + 0.0237636938285687; + // species 30: nC3H7 + result += + y[30] * + (+6.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + + 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * + 0.0232077792476038; + // species 31: C4H81 + result += + y[31] * + (+1.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + + 8.27241550e-10 * T3 - 5.07220900e-14 * T4 - 2.13972310e+03 * invT) * + 0.0178227703714265; + // species 32: N + result += + y[32] * + (+1.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + + 7.55656125e-12 * T3 - 4.07219640e-16 * T4 + 5.61337730e+04 * invT) * + 0.0713928749910759; + // species 33: NO + result += + y[33] * + (+2.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + + 1.73644173e-11 * T3 - 8.06721980e-16 * T4 + 9.92097460e+03 * invT) * + 0.0333266679997334; + // species 34: NO2 + result += + y[34] * + (+3.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + + 3.93687750e-11 * T3 - 2.10217900e-15 * T4 + 2.31649830e+03 * invT) * + 0.0217367677426367; + // species 37: NCO + result += + y[37] * + (+4.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + + 3.69727450e-11 * T3 - 1.81955992e-15 * T4 + 1.40041230e+04 * invT) * + 0.0237998905205036; + // species 38: CH3O2 + result += + y[38] * + (+7.00891500e+00 + 2.73462050e-03 * T - 4.14464000e-07 * T2 + + 3.72953250e-11 * T3 - 1.52370660e-15 * T4 - 1.13786900e+03 * invT) * + 0.0212616673399528; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 35: HCNO + result += + y[35] * + (+1.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + + 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + 1.92990252e+04 * invT) * + 0.0232423009877978; + } else { + // species 35: HCNO + result += + y[35] * + (+5.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + + 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + 1.79661339e+04 * invT) * + 0.0232423009877978; + } + + // species with midpoint at T=1478 kelvin + if (T < 1478) { + // species 36: HNCO + result += + y[36] * + (+2.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - + 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - 1.55873636e+04 * invT) * + 0.0232423009877978; + } else { + // species 36: HNCO + result += + y[36] * + (+5.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + + 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT) * + 0.0232423009877978; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[39]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 39; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[39]; // temporary storage + amrex::Real x[39]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 39; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (39.950000 * YOW); + x[1] = y[1] / (28.014000 * YOW); + x[2] = y[2] / (1.008000 * YOW); + x[3] = y[3] / (15.999000 * YOW); + x[4] = y[4] / (17.007000 * YOW); + x[5] = y[5] / (33.006000 * YOW); + x[6] = y[6] / (2.016000 * YOW); + x[7] = y[7] / (18.015000 * YOW); + x[8] = y[8] / (34.014000 * YOW); + x[9] = y[9] / (31.998000 * YOW); + x[10] = y[10] / (15.035000 * YOW); + x[11] = y[11] / (16.043000 * YOW); + x[12] = y[12] / (29.018000 * YOW); + x[13] = y[13] / (30.026000 * YOW); + x[14] = y[14] / (31.034000 * YOW); + x[15] = y[15] / (32.042000 * YOW); + x[16] = y[16] / (28.010000 * YOW); + x[17] = y[17] / (44.009000 * YOW); + x[18] = y[18] / (26.038000 * YOW); + x[19] = y[19] / (27.046000 * YOW); + x[20] = y[20] / (28.054000 * YOW); + x[21] = y[21] / (29.062000 * YOW); + x[22] = y[22] / (30.070000 * YOW); + x[23] = y[23] / (41.029000 * YOW); + x[24] = y[24] / (42.037000 * YOW); + x[25] = y[25] / (43.045000 * YOW); + x[26] = y[26] / (44.053000 * YOW); + x[27] = y[27] / (40.065000 * YOW); + x[28] = y[28] / (41.073000 * YOW); + x[29] = y[29] / (42.081000 * YOW); + x[30] = y[30] / (43.089000 * YOW); + x[31] = y[31] / (56.108000 * YOW); + x[32] = y[32] / (14.007000 * YOW); + x[33] = y[33] / (30.006000 * YOW); + x[34] = y[34] / (46.005000 * YOW); + x[35] = y[35] / (43.025000 * YOW); + x[36] = y[36] / (43.025000 * YOW); + x[37] = y[37] / (42.017000 * YOW); + x[38] = y[38] / (47.033000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 39; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); + if (h < hmin) { + // Linear Extrapolation below tmin + CKCPBS(tmin, y, cp); + t = tmin - (hmin - h) / cp; + ierr = 1; + return; + } + if (h > hmax) { + // Linear Extrapolation above tmax + CKCPBS(tmax, y, cp); + t = tmax - (hmax - h) / cp; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + } + for (int i = 0; i < maxiter; ++i) { + CKHBMS(t1, y, h1); + CKCPBS(t1, y, cp); + dt = (h - h1) / cp; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// Compute P = rhoRT/W(x) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPX( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& P) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 39.950000; // AR + XW += x[1] * 28.014000; // N2 + XW += x[2] * 1.008000; // H + XW += x[3] * 15.999000; // O + XW += x[4] * 17.007000; // OH + XW += x[5] * 33.006000; // HO2 + XW += x[6] * 2.016000; // H2 + XW += x[7] * 18.015000; // H2O + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 31.998000; // O2 + XW += x[10] * 15.035000; // CH3 + XW += x[11] * 16.043000; // CH4 + XW += x[12] * 29.018000; // HCO + XW += x[13] * 30.026000; // CH2O + XW += x[14] * 31.034000; // CH3O + XW += x[15] * 32.042000; // CH3OH + XW += x[16] * 28.010000; // CO + XW += x[17] * 44.009000; // CO2 + XW += x[18] * 26.038000; // C2H2 + XW += x[19] * 27.046000; // C2H3 + XW += x[20] * 28.054000; // C2H4 + XW += x[21] * 29.062000; // C2H5 + XW += x[22] * 30.070000; // C2H6 + XW += x[23] * 41.029000; // HCCO + XW += x[24] * 42.037000; // CH2CO + XW += x[25] * 43.045000; // CH2CHO XW += x[26] * 44.053000; // CH2OCH2 XW += x[27] * 40.065000; // aC3H4 XW += x[28] * 41.073000; // aC3H5 @@ -17544,273 +17801,16 @@ CKCHRG(int kcharge[]) kcharge[38] = 0; // CH3O2 } -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ - - int kchrg[39]; - CKCHRG(kchrg); - - for (int id = 0; id < 39; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); - } -} - -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +// species charge per unit mass AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) +CKCHRGMASS(amrex::Real zk[]) { - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with no change at a midpoint T - // species 0: AR - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: N2 - species[1] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - // species 2: H - species[2] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 3: O - species[3] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 4: OH - species[4] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; - // species 5: HO2 - species[5] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 6: H2 - species[6] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 7: H2O - species[7] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 8: H2O2 - species[8] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; - // species 9: O2 - species[9] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 10: CH3 - species[10] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; - // species 11: CH4 - species[11] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 12: HCO - species[12] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; - // species 13: CH2O - species[13] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 14: CH3O - species[14] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + - 7.46353680e-11 * T3; - // species 15: CH3OH - species[15] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + - 1.04541079e-10 * T3; - // species 16: CO - species[16] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 17: CO2 - species[17] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 18: C2H2 - species[18] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; - // species 19: C2H3 - species[19] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; - // species 20: C2H4 - species[20] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; - // species 21: C2H5 - species[21] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; - // species 22: C2H6 - species[22] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; - // species 23: HCCO - species[23] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - - 2.02659244e-11 * T3; - // species 24: CH2CO - species[24] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - - 8.05830460e-12 * T3; - // species 25: CH2CHO - species[25] = +1.07385740e-02 + 3.78298500e-06 * T - 2.14757493e-08 * T2 + - 1.14695404e-11 * T3; - // species 26: CH2OCH2 - species[26] = -9.44121800e-03 + 1.60619442e-04 * T - 3.02423640e-07 * T2 + - 1.60159684e-10 * T3; - // species 27: aC3H4 - species[27] = +1.21225750e-02 + 3.70797600e-05 * T - 1.03575447e-07 * T2 + - 6.13403160e-11 * T3; - // species 28: aC3H5 - species[28] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + - 6.33862840e-11 * T3; - // species 29: C3H6 - species[29] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + - 2.86325840e-11 * T3; - // species 30: nC3H7 - species[30] = +2.60089730e-02 + 4.70850320e-06 * T - 5.87853960e-08 * T2 + - 3.74880828e-11 * T3; - // species 31: C4H81 - species[31] = +3.08533800e-02 + 1.01730494e-05 * T - 7.39646640e-08 * T2 + - 4.44407720e-11 * T3; - // species 32: N - species[32] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 33: NO - species[33] = -4.63897600e-03 + 2.20820440e-05 * T - 2.80084062e-08 * T2 + - 1.12143080e-11 * T3; - // species 34: NO2 - species[34] = -1.58542900e-03 + 3.33156240e-05 * T - 6.14262780e-08 * T2 + - 3.13402256e-11 * T3; - // species 37: NCO - species[37] = +8.80516880e-03 - 1.67732268e-05 * T + 1.44050892e-08 * T2 - - 5.32543800e-12 * T3; - // species 38: CH3O2 - species[38] = +2.22003400e-02 - 3.76829200e-05 * T + 2.85039420e-08 * T2 - - 8.86907600e-12 * T3; - } else { - // species 1: N2 - species[1] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - // species 2: H - species[2] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 3: O - species[3] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 4: OH - species[4] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; - // species 5: HO2 - species[5] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 6: H2 - species[6] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 7: H2O - species[7] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 8: H2O2 - species[8] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; - // species 9: O2 - species[9] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 10: CH3 - species[10] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; - // species 11: CH4 - species[11] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 12: HCO - species[12] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; - // species 13: CH2O - species[13] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 14: CH3O - species[14] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - - 1.05414839e-13 * T3; - // species 15: CH3OH - species[15] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - - 4.68240880e-13 * T3; - // species 16: CO - species[16] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 17: CO2 - species[17] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 18: C2H2 - species[18] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; - // species 19: C2H3 - species[19] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; - // species 20: C2H4 - species[20] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; - // species 21: C2H5 - species[21] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; - // species 22: C2H6 - species[22] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; - // species 23: HCCO - species[23] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - - 7.76313280e-14 * T3; - // species 24: CH2CO - species[24] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - - 3.17935280e-13 * T3; - // species 25: CH2CHO - species[25] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - - 8.70406840e-14 * T3; - // species 26: CH2OCH2 - species[26] = +1.20461900e-02 - 8.66738620e-06 * T + 2.10084933e-09 * T2 - - 1.67796352e-13 * T3; - // species 27: aC3H4 - species[27] = +1.11337280e-02 - 7.92587560e-06 * T + 1.90692714e-09 * T2 - - 1.51502160e-13 * T3; - // species 28: aC3H5 - species[28] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - - 3.61455548e-13 * T3; - // species 29: C3H6 - species[29] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - - 1.50648160e-13 * T3; - // species 30: nC3H7 - species[30] = +1.60314850e-02 - 1.05440476e-05 * T + 2.27665056e-09 * T2 - - 1.55450876e-13 * T3; - // species 31: C4H81 - species[31] = +3.43505070e-02 - 3.17663940e-05 * T + 9.92689860e-09 * T2 - - 1.01444180e-12 * T3; - // species 32: N - species[32] = +1.74890650e-04 - 2.38047380e-07 * T + 9.06787350e-11 * T2 - - 8.14439280e-15 * T3; - // species 33: NO - species[33] = +1.19110430e-03 - 8.58340960e-07 * T + 2.08373007e-10 * T2 - - 1.61344396e-14 * T3; - // species 34: NO2 - species[34] = +2.17239560e-03 - 1.65613812e-06 * T + 4.72425300e-10 * T2 - - 4.20435800e-14 * T3; - // species 37: NCO - species[37] = +2.30517610e-03 - 1.76066306e-06 * T + 4.43672940e-10 * T2 - - 3.63911984e-14 * T3; - // species 38: CH3O2 - species[38] = +5.46924100e-03 - 2.48678400e-06 * T + 4.47543900e-10 * T2 - - 3.04741320e-14 * T3; - } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 35: HCNO - species[35] = +1.27505342e-02 - 2.09588472e-05 * T + 1.32429851e-08 * T2 - - 3.03008586e-12 * T3; - } else { - // species 35: HCNO - species[35] = +3.02778626e-03 - 2.15408692e-06 * T + 5.14999584e-10 * T2 - - 4.05757564e-14 * T3; - } + int kchrg[39]; + CKCHRG(kchrg); - // species with midpoint at T=1478 kelvin - if (T < 1478) { - // species 36: HNCO - species[36] = +7.30282357e-03 - 4.56100006e-06 * T - 1.98381389e-09 * T2 + - 1.44894301e-12 * T3; - } else { - // species 36: HNCO - species[36] = +3.17864004e-03 - 2.18757510e-06 * T + 5.12205489e-10 * T2 - - 3.98008782e-14 * T3; + for (int id = 0; id < 39; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/CH4_lean/mechanism.H b/Support/Mechanism/Models/CH4_lean/mechanism.H index d0f6727d6..5d75f1460 100644 --- a/Support/Mechanism/Models/CH4_lean/mechanism.H +++ b/Support/Mechanism/Models/CH4_lean/mechanism.H @@ -1298,6 +1298,122 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: H2 + species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 1: H + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; + // species 2: O + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 3: O2 + species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 4: OH + species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + + 5.45645880e-12 * T3; + // species 5: H2O + species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 6: HO2 + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 7: CH2 + species[7] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; + // species 8: CH2(S) + species[8] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; + // species 9: CH3 + species[9] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; + // species 10: CH4 + species[10] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; + // species 11: CO + species[11] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 12: CO2 + species[12] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + // species 13: HCO + species[13] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; + // species 14: CH2O + species[14] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; + // species 15: CH2OH + species[15] = +5.59672304e-03 + 1.18654358e-05 * T - 3.13596036e-08 * T2 + + 1.74786911e-11 * T3; + // species 16: N2 + species[16] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + } else { + // species 0: H2 + species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + // species 1: H + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 2: O + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; + // species 3: O2 + species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 4: OH + species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + + 4.69649504e-14 * T3; + // species 5: H2O + species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 6: HO2 + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 7: CH2 + species[7] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; + // species 8: CH2(S) + species[8] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; + // species 9: CH3 + species[9] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; + // species 10: CH4 + species[10] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; + // species 11: CO + species[11] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 12: CO2 + species[12] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + // species 13: HCO + species[13] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; + // species 14: CH2O + species[14] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; + // species 15: CH2OH + species[15] = +8.64576797e-03 - 7.50202240e-06 * T + 2.36170391e-09 * T2 - + 2.59421680e-13 * T3; + // species 16: N2 + species[16] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -4944,122 +5060,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: H2 - species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 3: O2 - species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 4: OH - species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + - 5.45645880e-12 * T3; - // species 5: H2O - species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 7: CH2 - species[7] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; - // species 8: CH2(S) - species[8] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; - // species 9: CH3 - species[9] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; - // species 10: CH4 - species[10] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 11: CO - species[11] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 12: CO2 - species[12] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 13: HCO - species[13] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; - // species 14: CH2O - species[14] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 15: CH2OH - species[15] = +5.59672304e-03 + 1.18654358e-05 * T - 3.13596036e-08 * T2 + - 1.74786911e-11 * T3; - // species 16: N2 - species[16] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 0: H2 - species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 3: O2 - species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 4: OH - species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + - 4.69649504e-14 * T3; - // species 5: H2O - species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 7: CH2 - species[7] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; - // species 8: CH2(S) - species[8] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; - // species 9: CH3 - species[9] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; - // species 10: CH4 - species[10] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 11: CO - species[11] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 12: CO2 - species[12] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 13: HCO - species[13] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; - // species 14: CH2O - species[14] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 15: CH2OH - species[15] = +8.64576797e-03 - 7.50202240e-06 * T + 2.36170391e-09 * T2 - - 2.59421680e-13 * T3; - // species 16: N2 - species[16] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/CH4_lean_qss/mechanism.H b/Support/Mechanism/Models/CH4_lean_qss/mechanism.H index de5951713..f9a46eee1 100644 --- a/Support/Mechanism/Models/CH4_lean_qss/mechanism.H +++ b/Support/Mechanism/Models/CH4_lean_qss/mechanism.H @@ -1148,6 +1148,98 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: H2 + species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 1: H + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; + // species 2: O + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 3: O2 + species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 4: OH + species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + + 5.45645880e-12 * T3; + // species 5: H2O + species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 6: HO2 + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 7: CH3 + species[7] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; + // species 8: CH4 + species[8] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; + // species 9: CO + species[9] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 10: CO2 + species[10] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + // species 11: CH2O + species[11] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; + // species 12: N2 + species[12] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + } else { + // species 0: H2 + species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + // species 1: H + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 2: O + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; + // species 3: O2 + species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 4: OH + species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + + 4.69649504e-14 * T3; + // species 5: H2O + species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 6: HO2 + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 7: CH3 + species[7] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; + // species 8: CH4 + species[8] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; + // species 9: CO + species[9] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 10: CO2 + species[10] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + // species 11: CH2O + species[11] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; + // species 12: N2 + species[12] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -6125,98 +6217,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: H2 - species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 3: O2 - species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 4: OH - species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + - 5.45645880e-12 * T3; - // species 5: H2O - species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 7: CH3 - species[7] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; - // species 8: CH4 - species[8] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 9: CO - species[9] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 10: CO2 - species[10] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 11: CH2O - species[11] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 12: N2 - species[12] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 0: H2 - species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 3: O2 - species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 4: OH - species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + - 4.69649504e-14 * T3; - // species 5: H2O - species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 7: CH3 - species[7] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; - // species 8: CH4 - species[8] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 9: CO - species[9] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 10: CO2 - species[10] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 11: CH2O - species[11] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 12: N2 - species[12] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/Davis/mechanism.H b/Support/Mechanism/Models/Davis/mechanism.H index e2ce267cf..7863497d0 100644 --- a/Support/Mechanism/Models/Davis/mechanism.H +++ b/Support/Mechanism/Models/Davis/mechanism.H @@ -1080,6 +1080,102 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 9.28723974e-01; } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: H2 + species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 1: H + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; + // species 3: N2 + species[3] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + // species 5: O + species[5] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 6: OH + species[6] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; + // species 7: HCO + species[7] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; + // species 8: HO2 + species[8] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 9: H2O + species[9] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 10: CO + species[10] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 11: O2 + species[11] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 12: H2O2 + species[12] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; + // species 13: CO2 + species[13] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + } else { + // species 0: H2 + species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + // species 1: H + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 3: N2 + species[3] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + // species 5: O + species[5] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; + // species 6: OH + species[6] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; + // species 7: HCO + species[7] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; + // species 8: HO2 + species[8] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 9: H2O + species[9] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 10: CO + species[10] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 11: O2 + species[11] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 12: H2O2 + species[12] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; + // species 13: CO2 + species[13] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + } + + // species with no change at a midpoint T + // species 2: AR + species[2] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; + + // species with no change at a midpoint T + // species 4: HE + species[4] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -3706,102 +3802,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: H2 - species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 3: N2 - species[3] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - // species 5: O - species[5] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 6: OH - species[6] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; - // species 7: HCO - species[7] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; - // species 8: HO2 - species[8] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 9: H2O - species[9] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 10: CO - species[10] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 11: O2 - species[11] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 12: H2O2 - species[12] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; - // species 13: CO2 - species[13] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - } else { - // species 0: H2 - species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 3: N2 - species[3] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - // species 5: O - species[5] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 6: OH - species[6] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; - // species 7: HCO - species[7] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; - // species 8: HO2 - species[8] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 9: H2O - species[9] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 10: CO - species[10] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 11: O2 - species[11] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 12: H2O2 - species[12] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; - // species 13: CO2 - species[13] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - } - - // species with no change at a midpoint T - // species 2: AR - species[2] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - - // species with no change at a midpoint T - // species 4: HE - species[4] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/FFCM1_Red/mechanism.H b/Support/Mechanism/Models/FFCM1_Red/mechanism.H index a8b7c4754..8028dc2db 100644 --- a/Support/Mechanism/Models/FFCM1_Red/mechanism.H +++ b/Support/Mechanism/Models/FFCM1_Red/mechanism.H @@ -1506,6 +1506,142 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 0.00000000e+00 * T4 + 9.28723974e-01; } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: N2 + species[0] = -1.23660988e-04 - 1.00599887e-06 * T + 7.30591836e-09 * T2 - + 5.63524940e-12 * T3; + // species 1: H2 + species[1] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 3: O + species[3] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 4: O2 + species[4] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 5: OH + species[5] = -2.40106655e-03 + 9.23328066e-06 * T - 1.16374892e-08 * T2 + + 5.45278008e-12 * T3; + // species 6: H2O + species[6] = -2.03640170e-03 + 1.30406832e-05 * T - 1.64637807e-08 * T2 + + 7.08787200e-12 * T3; + // species 7: HO2 + species[7] = -4.74912097e-03 + 4.23165810e-05 * T - 7.28291742e-08 * T2 + + 3.71690090e-11 * T3; + // species 8: CO + species[8] = -6.10353690e-04 + 2.03362860e-06 * T + 2.72101758e-09 * T2 - + 3.61769796e-12 * T3; + // species 9: CO2 + species[9] = +8.98412990e-03 - 1.42441264e-05 * T + 7.37190240e-09 * T2 - + 5.71541920e-13 * T3; + // species 10: CH + species[10] = +3.24321600e-04 - 3.37995020e-06 * T + 9.48852600e-09 * T2 - + 5.62472120e-12 * T3; + // species 11: CH2 + species[11] = +1.27391260e-03 + 4.34694502e-06 * T - 1.04657550e-08 * T2 + + 6.60835464e-12 * T3; + // species 12: CH2(S) + species[12] = -2.33105184e-03 + 1.63135290e-05 * T - 1.98895794e-08 * T2 + + 7.72932796e-12 * T3; + // species 13: CH3 + species[13] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + + 9.86282960e-12 * T3; + // species 14: CH4 + species[14] = -1.36622009e-02 + 9.82907842e-05 * T - 1.45274030e-07 * T2 + + 6.66413764e-11 * T3; + // species 15: HCO + species[15] = -3.32075257e-03 + 2.80060528e-05 * T - 4.02719985e-08 * T2 + + 1.74966483e-11 * T3; + // species 16: CH2O + species[16] = -9.90833322e-03 + 7.46439980e-05 * T - 1.13785571e-07 * T2 + + 5.27090564e-11 * T3; + // species 17: CH2OH + species[17] = -1.35070310e-03 + 5.56969960e-05 * T - 1.09460718e-07 * T2 + + 5.91629800e-11 * T3; + // species 18: CH3O + species[18] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + + 7.46353680e-11 * T3; + // species 19: CH3OH + species[19] = -1.62983419e-02 + 1.38387631e-04 * T - 2.27511878e-07 * T2 + + 1.12171020e-10 * T3; + } else { + // species 0: N2 + species[0] = +1.39690040e-03 - 9.85263206e-07 * T + 2.35803059e-10 * T2 - + 1.84302082e-14 * T3; + // species 1: H2 + species[1] = +8.26608026e-04 - 2.92804728e-07 * T + 4.62301242e-11 * T2 - + 2.75521920e-15 * T3; + // species 3: O + species[3] = -2.73162486e-05 - 8.38059040e-09 * T + 1.48644553e-11 * T2 - + 1.91821478e-15 * T3; + // species 4: O2 + species[4] = +6.56365811e-04 - 2.82299254e-07 * T + 6.17393805e-11 * T2 - + 5.19653744e-15 * T3; + // species 5: OH + species[5] = +1.10741289e-03 - 5.88000418e-07 * T + 1.26209619e-10 * T2 - + 9.69159560e-15 * T3; + // species 6: H2O + species[6] = +2.97318160e-03 - 1.54753778e-06 * T + 2.83300542e-10 * T2 - + 1.70759964e-14 * T3; + // species 7: HO2 + species[7] = +1.88117627e-03 - 6.92554572e-07 * T + 5.83972647e-11 * T2 + + 7.05027620e-16 * T3; + // species 8: CO + species[8] = +1.35172810e-03 - 9.71588100e-07 * T + 2.36560932e-10 * T2 - + 1.87922984e-14 * T3; + // species 9: CO2 + species[9] = +2.74145690e-03 - 1.99179518e-06 * T + 4.81159980e-10 * T2 - + 3.66479428e-14 * T3; + // species 10: CH + species[10] = +1.76536390e-03 - 9.22953200e-07 * T + 1.77869025e-10 * T2 - + 1.33898004e-14 * T3; + // species 11: CH2 + species[11] = +3.03671259e-03 - 1.99294888e-06 * T + 4.51450740e-10 * T2 - + 3.42934206e-14 * T3; + // species 12: CH2(S) + species[12] = +2.89593926e-03 - 1.63333618e-06 * T + 3.40718091e-10 * T2 - + 2.54505134e-14 * T3; + // species 13: CH3 + species[13] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - + 7.16696640e-14 * T3; + // species 14: CH4 + species[14] = +1.00263099e-02 - 6.63322476e-06 * T + 1.60944941e-09 * T2 - + 1.25878703e-13 * T3; + // species 15: HCO + species[15] = +2.52279324e-03 - 1.34200833e-06 * T + 3.16847844e-10 * T2 - + 2.97519304e-14 * T3; + // species 16: CH2O + species[16] = +6.19320560e-03 - 4.50112732e-06 * T + 1.09792698e-09 * T2 - + 8.80597832e-14 * T3; + // species 17: CH2OH + species[17] = +5.94761260e-03 - 4.12994920e-06 * T + 9.69024519e-10 * T2 - + 7.52503608e-14 * T3; + // species 18: CH3O + species[18] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - + 1.05414839e-13 * T3; + // species 19: CH3OH + species[19] = +1.03178783e-02 - 7.25785888e-06 * T + 1.73234405e-09 * T2 - + 1.36873053e-13 * T3; + } + + // species with no change at a midpoint T + // species 2: H + species[2] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; + // species 20: HE + species[20] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -6706,142 +6842,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: N2 - species[0] = -1.23660988e-04 - 1.00599887e-06 * T + 7.30591836e-09 * T2 - - 5.63524940e-12 * T3; - // species 1: H2 - species[1] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 3: O - species[3] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 4: O2 - species[4] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 5: OH - species[5] = -2.40106655e-03 + 9.23328066e-06 * T - 1.16374892e-08 * T2 + - 5.45278008e-12 * T3; - // species 6: H2O - species[6] = -2.03640170e-03 + 1.30406832e-05 * T - 1.64637807e-08 * T2 + - 7.08787200e-12 * T3; - // species 7: HO2 - species[7] = -4.74912097e-03 + 4.23165810e-05 * T - 7.28291742e-08 * T2 + - 3.71690090e-11 * T3; - // species 8: CO - species[8] = -6.10353690e-04 + 2.03362860e-06 * T + 2.72101758e-09 * T2 - - 3.61769796e-12 * T3; - // species 9: CO2 - species[9] = +8.98412990e-03 - 1.42441264e-05 * T + 7.37190240e-09 * T2 - - 5.71541920e-13 * T3; - // species 10: CH - species[10] = +3.24321600e-04 - 3.37995020e-06 * T + 9.48852600e-09 * T2 - - 5.62472120e-12 * T3; - // species 11: CH2 - species[11] = +1.27391260e-03 + 4.34694502e-06 * T - 1.04657550e-08 * T2 + - 6.60835464e-12 * T3; - // species 12: CH2(S) - species[12] = -2.33105184e-03 + 1.63135290e-05 * T - 1.98895794e-08 * T2 + - 7.72932796e-12 * T3; - // species 13: CH3 - species[13] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + - 9.86282960e-12 * T3; - // species 14: CH4 - species[14] = -1.36622009e-02 + 9.82907842e-05 * T - 1.45274030e-07 * T2 + - 6.66413764e-11 * T3; - // species 15: HCO - species[15] = -3.32075257e-03 + 2.80060528e-05 * T - 4.02719985e-08 * T2 + - 1.74966483e-11 * T3; - // species 16: CH2O - species[16] = -9.90833322e-03 + 7.46439980e-05 * T - 1.13785571e-07 * T2 + - 5.27090564e-11 * T3; - // species 17: CH2OH - species[17] = -1.35070310e-03 + 5.56969960e-05 * T - 1.09460718e-07 * T2 + - 5.91629800e-11 * T3; - // species 18: CH3O - species[18] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + - 7.46353680e-11 * T3; - // species 19: CH3OH - species[19] = -1.62983419e-02 + 1.38387631e-04 * T - 2.27511878e-07 * T2 + - 1.12171020e-10 * T3; - } else { - // species 0: N2 - species[0] = +1.39690040e-03 - 9.85263206e-07 * T + 2.35803059e-10 * T2 - - 1.84302082e-14 * T3; - // species 1: H2 - species[1] = +8.26608026e-04 - 2.92804728e-07 * T + 4.62301242e-11 * T2 - - 2.75521920e-15 * T3; - // species 3: O - species[3] = -2.73162486e-05 - 8.38059040e-09 * T + 1.48644553e-11 * T2 - - 1.91821478e-15 * T3; - // species 4: O2 - species[4] = +6.56365811e-04 - 2.82299254e-07 * T + 6.17393805e-11 * T2 - - 5.19653744e-15 * T3; - // species 5: OH - species[5] = +1.10741289e-03 - 5.88000418e-07 * T + 1.26209619e-10 * T2 - - 9.69159560e-15 * T3; - // species 6: H2O - species[6] = +2.97318160e-03 - 1.54753778e-06 * T + 2.83300542e-10 * T2 - - 1.70759964e-14 * T3; - // species 7: HO2 - species[7] = +1.88117627e-03 - 6.92554572e-07 * T + 5.83972647e-11 * T2 + - 7.05027620e-16 * T3; - // species 8: CO - species[8] = +1.35172810e-03 - 9.71588100e-07 * T + 2.36560932e-10 * T2 - - 1.87922984e-14 * T3; - // species 9: CO2 - species[9] = +2.74145690e-03 - 1.99179518e-06 * T + 4.81159980e-10 * T2 - - 3.66479428e-14 * T3; - // species 10: CH - species[10] = +1.76536390e-03 - 9.22953200e-07 * T + 1.77869025e-10 * T2 - - 1.33898004e-14 * T3; - // species 11: CH2 - species[11] = +3.03671259e-03 - 1.99294888e-06 * T + 4.51450740e-10 * T2 - - 3.42934206e-14 * T3; - // species 12: CH2(S) - species[12] = +2.89593926e-03 - 1.63333618e-06 * T + 3.40718091e-10 * T2 - - 2.54505134e-14 * T3; - // species 13: CH3 - species[13] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - - 7.16696640e-14 * T3; - // species 14: CH4 - species[14] = +1.00263099e-02 - 6.63322476e-06 * T + 1.60944941e-09 * T2 - - 1.25878703e-13 * T3; - // species 15: HCO - species[15] = +2.52279324e-03 - 1.34200833e-06 * T + 3.16847844e-10 * T2 - - 2.97519304e-14 * T3; - // species 16: CH2O - species[16] = +6.19320560e-03 - 4.50112732e-06 * T + 1.09792698e-09 * T2 - - 8.80597832e-14 * T3; - // species 17: CH2OH - species[17] = +5.94761260e-03 - 4.12994920e-06 * T + 9.69024519e-10 * T2 - - 7.52503608e-14 * T3; - // species 18: CH3O - species[18] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - - 1.05414839e-13 * T3; - // species 19: CH3OH - species[19] = +1.03178783e-02 - 7.25785888e-06 * T + 1.73234405e-09 * T2 - - 1.36873053e-13 * T3; - } - - // species with no change at a midpoint T - // species 2: H - species[2] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 20: HE - species[20] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/IonizedAir/mechanism.H b/Support/Mechanism/Models/IonizedAir/mechanism.H index 81a1d82ef..85d53e6cd 100644 --- a/Support/Mechanism/Models/IonizedAir/mechanism.H +++ b/Support/Mechanism/Models/IonizedAir/mechanism.H @@ -525,6 +525,49 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 1.17208122e+01; } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: O2 + species[0] = +1.12748635e-03 - 1.15123009e-06 * T + 3.94163169e-09 * T2 - + 3.50742157e-12 * T3; + // species 1: N2 + species[1] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; + // species 3: On + species[3] = -1.69804907e-03 + 5.96139910e-06 * T - 7.31505381e-09 * T2 + + 3.04491724e-12 * T3; + // species 4: O2n + species[4] = -9.28741138e-04 + 1.29095416e-05 * T - 2.32411014e-08 * T2 + + 1.17333065e-11 * T3; + } else { + // species 0: O2 + species[0] = +6.13519689e-04 - 2.51768398e-07 * T + 5.32584444e-11 * T2 - + 4.54574124e-15 * T3; + // species 1: N2 + species[1] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; + // species 3: On + species[3] = -4.66695513e-05 + 3.69824714e-08 * T - 9.54477669e-12 * T2 + + 7.95851824e-16 * T3; + // species 4: O2n + species[4] = +5.98141823e-04 - 4.24267810e-07 * T + 1.08980274e-10 * T2 - + 8.99956912e-15 * T3; + } + + // species with no change at a midpoint T + // species 2: E + species[2] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -1706,49 +1749,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: O2 - species[0] = +1.12748635e-03 - 1.15123009e-06 * T + 3.94163169e-09 * T2 - - 3.50742157e-12 * T3; - // species 1: N2 - species[1] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - // species 3: On - species[3] = -1.69804907e-03 + 5.96139910e-06 * T - 7.31505381e-09 * T2 + - 3.04491724e-12 * T3; - // species 4: O2n - species[4] = -9.28741138e-04 + 1.29095416e-05 * T - 2.32411014e-08 * T2 + - 1.17333065e-11 * T3; - } else { - // species 0: O2 - species[0] = +6.13519689e-04 - 2.51768398e-07 * T + 5.32584444e-11 * T2 - - 4.54574124e-15 * T3; - // species 1: N2 - species[1] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; - // species 3: On - species[3] = -4.66695513e-05 + 3.69824714e-08 * T - 9.54477669e-12 * T2 + - 7.95851824e-16 * T3; - // species 4: O2n - species[4] = +5.98141823e-04 - 4.24267810e-07 * T + 1.08980274e-10 * T2 - - 8.99956912e-15 * T3; - } - - // species with no change at a midpoint T - // species 2: E - species[2] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/JL4/mechanism.H b/Support/Mechanism/Models/JL4/mechanism.H index 877486749..98b5cd0e0 100644 --- a/Support/Mechanism/Models/JL4/mechanism.H +++ b/Support/Mechanism/Models/JL4/mechanism.H @@ -667,6 +667,62 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: CH4 + species[0] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; + // species 1: O2 + species[1] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 2: H2O + species[2] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 3: N2 + species[3] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + // species 4: CO + species[4] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 5: CO2 + species[5] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + // species 6: H2 + species[6] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + } else { + // species 0: CH4 + species[0] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; + // species 1: O2 + species[1] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 2: H2O + species[2] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 3: N2 + species[3] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + // species 4: CO + species[4] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 5: CO2 + species[5] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + // species 6: H2 + species[6] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -2109,62 +2165,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: CH4 - species[0] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 1: O2 - species[1] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 2: H2O - species[2] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 3: N2 - species[3] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - // species 4: CO - species[4] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 5: CO2 - species[5] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 6: H2 - species[6] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - } else { - // species 0: CH4 - species[0] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 1: O2 - species[1] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 2: H2O - species[2] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 3: N2 - species[3] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - // species 4: CO - species[4] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 5: CO2 - species[5] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 6: H2 - species[6] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/Kolla/mechanism.H b/Support/Mechanism/Models/Kolla/mechanism.H index b86ec8fda..1232837c4 100644 --- a/Support/Mechanism/Models/Kolla/mechanism.H +++ b/Support/Mechanism/Models/Kolla/mechanism.H @@ -967,6 +967,91 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 4.60117600e-01; } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: H2 + species[0] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + + 1.65394880e-12 * T3; + // species 1: O2 + species[1] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - + 3.50742160e-12 * T3; + // species 2: O + species[2] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + + 1.55627840e-12 * T3; + // species 3: OH + species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; + // species 4: H2O + species[4] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - + 1.00263520e-11 * T3; + // species 6: HO2 + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 7: H2O2 + species[7] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + + 9.88606000e-12 * T3; + // species 8: CO + species[8] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - + 9.89980400e-12 * T3; + // species 9: CO2 + species[9] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - + 8.46912000e-12 * T3; + // species 10: HCO + species[10] = +6.19914700e-03 - 1.92461680e-05 * T + 3.26947500e-08 * T2 - + 1.82995400e-11 * T3; + // species 11: N2 + species[11] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; + } else { + // species 0: H2 + species[0] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + + 6.33100800e-15 * T3; + // species 1: O2 + species[1] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - + 4.54574000e-15 * T3; + // species 2: O + species[2] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - + 1.74722080e-15 * T3; + // species 3: OH + species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; + // species 4: H2O + species[4] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - + 2.55664720e-14 * T3; + // species 6: HO2 + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 7: H2O2 + species[7] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - + 5.72661600e-14 * T3; + // species 8: CO + species[8] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - + 2.76438080e-14 * T3; + // species 9: CO2 + species[9] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - + 6.67613200e-14 * T3; + // species 10: HCO + species[10] = +3.34557300e-03 - 2.67001200e-06 * T + 7.41171900e-10 * T2 - + 6.85540400e-14 * T3; + // species 11: N2 + species[11] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; + } + + // species with no change at a midpoint T + // species 5: H + species[5] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -3283,91 +3368,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: H2 - species[0] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + - 1.65394880e-12 * T3; - // species 1: O2 - species[1] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - - 3.50742160e-12 * T3; - // species 2: O - species[2] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + - 1.55627840e-12 * T3; - // species 3: OH - species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; - // species 4: H2O - species[4] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - - 1.00263520e-11 * T3; - // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 7: H2O2 - species[7] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + - 9.88606000e-12 * T3; - // species 8: CO - species[8] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - - 9.89980400e-12 * T3; - // species 9: CO2 - species[9] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - - 8.46912000e-12 * T3; - // species 10: HCO - species[10] = +6.19914700e-03 - 1.92461680e-05 * T + 3.26947500e-08 * T2 - - 1.82995400e-11 * T3; - // species 11: N2 - species[11] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - } else { - // species 0: H2 - species[0] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + - 6.33100800e-15 * T3; - // species 1: O2 - species[1] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - - 4.54574000e-15 * T3; - // species 2: O - species[2] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - - 1.74722080e-15 * T3; - // species 3: OH - species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; - // species 4: H2O - species[4] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - - 2.55664720e-14 * T3; - // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 7: H2O2 - species[7] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - - 5.72661600e-14 * T3; - // species 8: CO - species[8] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - - 2.76438080e-14 * T3; - // species 9: CO2 - species[9] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - - 6.67613200e-14 * T3; - // species 10: HCO - species[10] = +3.34557300e-03 - 2.67001200e-06 * T + 7.41171900e-10 * T2 - - 6.85540400e-14 * T3; - // species 11: N2 - species[11] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; - } - - // species with no change at a midpoint T - // species 5: H - species[5] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/LiDryer/mechanism.H b/Support/Mechanism/Models/LiDryer/mechanism.H index b7b31dc70..148230a6a 100644 --- a/Support/Mechanism/Models/LiDryer/mechanism.H +++ b/Support/Mechanism/Models/LiDryer/mechanism.H @@ -792,6 +792,74 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: H2 + species[0] = +8.24944174e-04 - 1.62860306e-06 * T - 2.84263030e-10 * T2 + + 1.65394890e-12 * T3; + // species 1: O2 + species[1] = +1.12748635e-03 - 1.15123009e-06 * T + 3.94163169e-09 * T2 - + 3.50742157e-12 * T3; + // species 2: H2O + species[2] = +3.47498246e-03 - 1.27093927e-05 * T + 2.09057438e-08 * T2 - + 1.00263539e-11 * T3; + // species 3: H + species[3] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; + // species 4: O + species[4] = -1.63816649e-03 + 4.84206340e-06 * T - 4.80852957e-09 * T2 + + 1.55627854e-12 * T3; + // species 5: OH + species[5] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; + // species 6: HO2 + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 7: H2O2 + species[7] = +6.56922581e-03 - 2.97002516e-07 * T - 1.38774166e-08 * T2 + + 9.88605900e-12 * T3; + // species 8: N2 + species[8] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; + } else { + // species 0: H2 + species[0] = +7.00064411e-04 - 1.12676574e-07 * T - 2.76947345e-11 * T2 + + 6.33100716e-15 * T3; + // species 1: O2 + species[1] = +6.13519689e-04 - 2.51768398e-07 * T + 5.32584444e-11 * T2 - + 4.54574124e-15 * T3; + // species 2: H2O + species[2] = +3.05629289e-03 - 1.74605202e-06 * T + 3.60298917e-10 * T2 - + 2.55664715e-14 * T3; + // species 3: H + species[3] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; + // species 4: O + species[4] = -2.75506191e-05 - 6.20560670e-09 * T + 1.36532023e-11 * T2 - + 1.74722060e-15 * T3; + // species 5: OH + species[5] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; + // species 6: HO2 + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 7: H2O2 + species[7] = +4.33613639e-03 - 2.94937764e-06 * T + 7.04671071e-10 * T2 - + 5.72661424e-14 * T3; + // species 8: N2 + species[8] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -2752,74 +2820,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: H2 - species[0] = +8.24944174e-04 - 1.62860306e-06 * T - 2.84263030e-10 * T2 + - 1.65394890e-12 * T3; - // species 1: O2 - species[1] = +1.12748635e-03 - 1.15123009e-06 * T + 3.94163169e-09 * T2 - - 3.50742157e-12 * T3; - // species 2: H2O - species[2] = +3.47498246e-03 - 1.27093927e-05 * T + 2.09057438e-08 * T2 - - 1.00263539e-11 * T3; - // species 3: H - species[3] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 4: O - species[4] = -1.63816649e-03 + 4.84206340e-06 * T - 4.80852957e-09 * T2 + - 1.55627854e-12 * T3; - // species 5: OH - species[5] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; - // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 7: H2O2 - species[7] = +6.56922581e-03 - 2.97002516e-07 * T - 1.38774166e-08 * T2 + - 9.88605900e-12 * T3; - // species 8: N2 - species[8] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - } else { - // species 0: H2 - species[0] = +7.00064411e-04 - 1.12676574e-07 * T - 2.76947345e-11 * T2 + - 6.33100716e-15 * T3; - // species 1: O2 - species[1] = +6.13519689e-04 - 2.51768398e-07 * T + 5.32584444e-11 * T2 - - 4.54574124e-15 * T3; - // species 2: H2O - species[2] = +3.05629289e-03 - 1.74605202e-06 * T + 3.60298917e-10 * T2 - - 2.55664715e-14 * T3; - // species 3: H - species[3] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 4: O - species[4] = -2.75506191e-05 - 6.20560670e-09 * T + 1.36532023e-11 * T2 - - 1.74722060e-15 * T3; - // species 5: OH - species[5] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; - // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 7: H2O2 - species[7] = +4.33613639e-03 - 2.94937764e-06 * T + 7.04671071e-10 * T2 - - 5.72661424e-14 * T3; - // species 8: N2 - species[8] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/LuDME/mechanism.H b/Support/Mechanism/Models/LuDME/mechanism.H index 367ff51db..fb84714d2 100644 --- a/Support/Mechanism/Models/LuDME/mechanism.H +++ b/Support/Mechanism/Models/LuDME/mechanism.H @@ -3193,525 +3193,351 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[39]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 39; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; // species with no change at a midpoint T // species 0: H - result += y[0] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; + species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H2 - result += y[1] * - (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - - 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * - 0.4960317460317460; + species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + + 1.65394880e-12 * T3; // species 2: CH2 - result += y[2] * - (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * - 0.0712910814857061; + species[2] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; // species 3: CH2(S) - result += y[3] * - (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * - 0.0712910814857061; + species[3] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; // species 4: CH3 - result += y[4] * - (+3.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - - 6.61810030e-09 * T3 + 2.46570740e-12 * T4) * - 0.0665114732291320; + species[4] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + + 9.86282960e-12 * T3; // species 5: O - result += y[5] * - (+2.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - - 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * - 0.0625039064941559; + species[5] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + + 1.55627840e-12 * T3; // species 6: CH4 - result += y[6] * - (+7.78741500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + - 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * - 0.0623324814560868; + species[6] = +1.74766800e-02 - 5.56681800e-05 * T + 9.14912400e-08 * T2 - + 4.89572400e-11 * T3; // species 7: OH - result += y[7] * - (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * - 0.0587993179279120; + species[7] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; // species 8: H2O - result += y[8] * - (+3.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + - 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * - 0.0555092978073827; + species[8] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - + 1.00263520e-11 * T3; // species 9: C2H2 - result += y[9] * - (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + - 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * - 0.0384054074813734; + species[9] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; // species 10: C2H3 - result += y[10] * - (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * - 0.0369740442209569; + species[10] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; // species 11: CO - result += y[11] * - (+3.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + - 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * - 0.0357015351660121; + species[11] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - + 9.89980400e-12 * T3; // species 12: C2H4 - result += y[12] * - (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * - 0.0356455407428531; + species[12] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; // species 13: HCO - result += y[13] * - (+2.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + - 1.08982500e-08 * T3 - 4.57488500e-12 * T4) * - 0.0344613688055690; + species[13] = +6.19914700e-03 - 1.92461680e-05 * T + 3.26947500e-08 * T2 - + 1.82995400e-11 * T3; // species 14: C2H5 - result += y[14] * - (+4.30585800e+00 - 4.18336380e-03 * T + 4.97072700e-05 * T2 - - 5.99058740e-08 * T3 + 2.30484780e-11 * T4) * - 0.0344091941366733; + species[14] = -4.18336380e-03 + 9.94145400e-05 * T - 1.79717622e-07 * T2 + + 9.21939120e-11 * T3; // species 16: C2H6 - result += y[16] * - (+1.46253900e+00 + 1.54946700e-02 * T + 5.78050700e-06 * T2 - - 1.25783200e-08 * T3 + 4.58626700e-12 * T4) * - 0.0332557366145660; + species[16] = +1.54946700e-02 + 1.15610140e-05 * T - 3.77349600e-08 * T2 + + 1.83450680e-11 * T3; // species 18: CH3O - result += y[18] * - (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - - 7.37763600e-09 * T3 + 2.07561100e-12 * T4) * - 0.0322227234645872; + species[18] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + + 8.30244400e-12 * T3; // species 19: O2 - result += y[19] * - (+3.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + - 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * - 0.0312519532470779; + species[19] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - + 3.50742160e-12 * T3; // species 20: HO2 - result += y[20] * - (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * - 0.0302975216627280; + species[20] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; // species 21: H2O2 - result += y[21] * - (+3.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - - 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * - 0.0293996589639560; + species[21] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + + 9.88606000e-12 * T3; // species 22: CO2 - result += y[22] * - (+2.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + - 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * - 0.0227226249176305; + species[22] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - + 8.46912000e-12 * T3; // species 23: CH3HCO - result += y[23] * - (+4.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - - 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * - 0.0226999296302181; + species[23] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + + 8.77244480e-11 * T3; // species 38: N2 - result += y[38] * - (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * - 0.0356964374955379; + species[38] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; } else { // species 1: H2 - result += y[1] * - (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - - 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * - 0.4960317460317460; + species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + + 6.33100800e-15 * T3; // species 2: CH2 - result += y[2] * - (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + - 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * - 0.0712910814857061; + species[2] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; // species 3: CH2(S) - result += y[3] * - (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + - 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * - 0.0712910814857061; + species[3] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; // species 4: CH3 - result += y[4] * - (+2.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + - 3.07297900e-10 * T3 - 1.79174160e-14 * T4) * - 0.0665114732291320; + species[4] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - + 7.16696640e-14 * T3; // species 5: O - result += y[5] * - (+2.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + - 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * - 0.0625039064941559; + species[5] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - + 1.74722080e-15 * T3; // species 6: CH4 - result += y[6] * - (+1.68347900e+00 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + - 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * - 0.0623324814560868; + species[6] = +1.02372400e-02 - 7.75025800e-06 * T + 2.03567550e-09 * T2 - + 1.80136920e-13 * T3; // species 7: OH - result += y[7] * - (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + - 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * - 0.0587993179279120; + species[7] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; // species 8: H2O - result += y[8] * - (+2.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + - 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * - 0.0555092978073827; + species[8] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - + 2.55664720e-14 * T3; // species 9: C2H2 - result += y[9] * - (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + - 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * - 0.0384054074813734; + species[9] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; // species 10: C2H3 - result += y[10] * - (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + - 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * - 0.0369740442209569; + species[10] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; // species 11: CO - result += y[11] * - (+3.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + - 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * - 0.0357015351660121; + species[11] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - + 2.76438080e-14 * T3; // species 12: C2H4 - result += y[12] * - (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + - 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * - 0.0356455407428531; + species[12] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; // species 13: HCO - result += y[13] * - (+3.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + - 2.47057300e-10 * T3 - 1.71385100e-14 * T4) * - 0.0344613688055690; + species[13] = +3.34557300e-03 - 2.67001200e-06 * T + 7.41171900e-10 * T2 - + 6.85540400e-14 * T3; // species 14: C2H5 - result += y[14] * - (+4.28788140e+00 + 1.24338930e-02 * T - 4.41391190e-06 * T2 + - 7.06541020e-10 * T3 - 4.20351360e-14 * T4) * - 0.0344091941366733; + species[14] = +1.24338930e-02 - 8.82782380e-06 * T + 2.11962306e-09 * T2 - + 1.68140544e-13 * T3; // species 16: C2H6 - result += y[16] * - (+4.82593800e+00 + 1.38404300e-02 * T - 4.55725900e-06 * T2 + - 6.72496700e-10 * T3 - 3.59816100e-14 * T4) * - 0.0332557366145660; + species[16] = +1.38404300e-02 - 9.11451800e-06 * T + 2.01749010e-09 * T2 - + 1.43926440e-13 * T3; // species 18: CH3O - result += y[18] * - (+3.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + - 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * - 0.0322227234645872; - // species 19: O2 - result += y[19] * - (+3.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + - 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * - 0.0312519532470779; + species[18] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - + 8.45046400e-14 * T3; + // species 19: O2 + species[19] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - + 4.54574000e-15 * T3; // species 20: HO2 - result += y[20] * - (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + - 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * - 0.0302975216627280; + species[20] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; // species 21: H2O2 - result += y[21] * - (+4.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + - 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * - 0.0293996589639560; + species[21] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - + 5.72661600e-14 * T3; // species 22: CO2 - result += y[22] * - (+4.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + - 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * - 0.0227226249176305; + species[22] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - + 6.67613200e-14 * T3; // species 23: CH3HCO - result += y[23] * - (+5.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + - 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * - 0.0226999296302181; + species[23] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - + 1.63939452e-13 * T3; // species 38: N2 - result += y[38] * - (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + - 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[38] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; } // species with midpoint at T=1200 kelvin if (T < 1200) { // species 15: CH2O - result += y[15] * - (+2.69626120e+00 + 4.92614230e-03 * T + 8.28264940e-07 * T2 - - 5.50381960e-10 * T3 - 3.96103260e-13 * T4) * - 0.0333044694598015; + species[15] = +4.92614230e-03 + 1.65652988e-06 * T - 1.65114588e-09 * T2 - + 1.58441304e-12 * T3; } else { // species 15: CH2O - result += y[15] * - (+5.14819050e+00 + 2.86780160e-03 * T - 2.37826330e-07 * T2 - - 1.61113030e-10 * T3 + 2.85667350e-14 * T4) * - 0.0333044694598015; + species[15] = +2.86780160e-03 - 4.75652660e-07 * T - 4.83339090e-10 * T2 + + 1.14266940e-13 * T3; } // species with midpoint at T=750 kelvin if (T < 750) { // species 17: CH2OH - result += y[17] * - (+4.61197920e+00 - 3.12037600e-03 * T + 3.55316800e-05 * T2 - - 4.93793980e-08 * T3 + 2.20272470e-11 * T4) * - 0.0322227234645872; + species[17] = -3.12037600e-03 + 7.10633600e-05 * T - 1.48138194e-07 * T2 + + 8.81089880e-11 * T3; } else { // species 17: CH2OH - result += y[17] * - (+3.74691030e+00 + 8.86461210e-03 * T - 4.25807220e-06 * T2 + - 1.00880400e-09 * T3 - 9.45015610e-14 * T4) * - 0.0322227234645872; + species[17] = +8.86461210e-03 - 8.51614440e-06 * T + 3.02641200e-09 * T2 - + 3.78006244e-13 * T3; } // species with midpoint at T=1376 kelvin if (T < 1376) { // species 24: CH3OCH2 - result += y[24] * - (+2.91327415e+00 + 2.03364659e-02 * T - 9.59712342e-06 * T2 + - 2.07478525e-09 * T3 - 1.71343362e-13 * T4) * - 0.0221921395441735; + species[24] = +2.03364659e-02 - 1.91942468e-05 * T + 6.22435575e-09 * T2 - + 6.85373448e-13 * T3; // species 25: HCOOH - result += y[25] * - (+1.43548185e+00 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + - 3.32132977e-09 * T3 - 4.02176103e-13 * T4) * - 0.0217273221075502; + species[25] = +1.63363016e-02 - 2.12514842e-05 * T + 9.96398931e-09 * T2 - + 1.60870441e-12 * T3; } else { // species 24: CH3OCH2 - result += y[24] * - (+8.17137842e+00 + 1.10086181e-02 * T - 3.82352277e-06 * T2 + - 5.99637202e-10 * T3 - 3.50317513e-14 * T4) * - 0.0221921395441735; + species[24] = +1.10086181e-02 - 7.64704554e-06 * T + 1.79891161e-09 * T2 - + 1.40127005e-13 * T3; // species 25: HCOOH - result += y[25] * - (+6.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + - 2.89719163e-10 * T3 - 1.70892199e-14 * T4) * - 0.0217273221075502; + species[25] = +5.14289368e-03 - 3.64477026e-06 * T + 8.69157489e-10 * T2 - + 6.83568796e-14 * T3; } // species with midpoint at T=710 kelvin if (T < 710) { // species 26: CH3OCH3 - result += y[26] * - (+5.68097447e+00 - 5.39434751e-03 * T + 6.49472750e-05 * T2 - - 8.05065318e-08 * T3 + 3.27474018e-11 * T4) * - 0.0217065705789142; + species[26] = -5.39434751e-03 + 1.29894550e-04 * T - 2.41519595e-07 * T2 + + 1.30989607e-10 * T3; } else { // species 26: CH3OCH3 - result += y[26] * - (+8.30815546e-01 + 2.69173263e-02 * T - 1.38874777e-05 * T2 + - 3.47515079e-09 * T3 - 3.41706784e-13 * T4) * - 0.0217065705789142; + species[26] = +2.69173263e-02 - 2.77749554e-05 * T + 1.04254524e-08 * T2 - + 1.36682714e-12 * T3; } // species with midpoint at T=1452 kelvin if (T < 1452) { // species 27: HOCH2O - result += y[27] * - (+4.11183145e+00 + 7.53850697e-03 * T + 3.77337370e-06 * T2 - - 5.38746005e-09 * T3 + 1.45615887e-12 * T4) * - 0.0212616673399528; + species[27] = +7.53850697e-03 + 7.54674740e-06 * T - 1.61623802e-08 * T2 + + 5.82463548e-12 * T3; } else { // species 27: HOCH2O - result += y[27] * - (+6.39521515e+00 + 7.43673043e-03 * T - 2.50422354e-06 * T2 + - 3.84879712e-10 * T3 - 2.21778689e-14 * T4) * - 0.0212616673399528; + species[27] = +7.43673043e-03 - 5.00844708e-06 * T + 1.15463914e-09 * T2 - + 8.87114756e-14 * T3; } // species with midpoint at T=1362 kelvin if (T < 1362) { // species 28: CH3OCO - result += y[28] * - (+3.94199159e+00 + 2.43434884e-02 * T - 1.65595560e-05 * T2 + - 4.58537411e-09 * T3 - 3.31795708e-13 * T4) * - 0.0169365219158594; + species[28] = +2.43434884e-02 - 3.31191120e-05 * T + 1.37561223e-08 * T2 - + 1.32718283e-12 * T3; } else { // species 28: CH3OCO - result += y[28] * - (+1.30877600e+01 + 4.53544950e-03 * T - 1.65096364e-06 * T2 + - 2.67197277e-10 * T3 - 1.59576863e-14 * T4) * - 0.0169365219158594; + species[28] = +4.53544950e-03 - 3.30192728e-06 * T + 8.01591831e-10 * T2 - + 6.38307452e-14 * T3; } // species with midpoint at T=1686 kelvin if (T < 1686) { // species 29: CH3OCHO - result += y[29] * - (+3.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - - 7.28186203e-10 * T3 + 5.62130216e-13 * T4) * - 0.0166522347299008; + species[29] = +2.03760048e-02 - 1.36955408e-05 * T - 2.18455861e-09 * T2 + + 2.24852086e-12 * T3; } else { // species 29: CH3OCHO - result += y[29] * - (+8.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + - 7.02533059e-10 * T3 - 4.24333552e-14 * T4) * - 0.0166522347299008; + species[29] = +1.15503122e-02 - 8.55564972e-06 * T + 2.10759918e-09 * T2 - + 1.69733421e-13 * T3; } // species with midpoint at T=2012 kelvin if (T < 2012) { // species 30: CH3OCH2O - result += y[30] * - (+3.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - - 2.41484158e-10 * T3 + 4.51914496e-13 * T4) * - 0.0163773337700622; + species[30] = +2.22146359e-02 - 1.55711268e-05 * T - 7.24452474e-10 * T2 + + 1.80765798e-12 * T3; } else { // species 30: CH3OCH2O - result += y[30] * - (+8.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + - 7.77766193e-10 * T3 - 4.62633624e-14 * T4) * - 0.0163773337700622; + species[30] = +1.35772195e-02 - 9.69323204e-06 * T + 2.33329858e-09 * T2 - + 1.85053450e-13 * T3; } // species with midpoint at T=2014 kelvin if (T < 2014) { // species 31: CH3OCH2OH - result += y[31] * - (+3.15851876e+00 + 2.44325751e-02 * T - 8.66984784e-06 * T2 - - 5.93319328e-11 * T3 + 4.36400003e-13 * T4) * - 0.0161113617322936; + species[31] = +2.44325751e-02 - 1.73396957e-05 * T - 1.77995798e-10 * T2 + + 1.74560001e-12 * T3; } else { // species 31: CH3OCH2OH - result += y[31] * - (+8.70981570e+00 + 1.53602372e-02 * T - 5.41003788e-06 * T2 + - 8.60573446e-10 * T3 - 5.08819752e-14 * T4) * - 0.0161113617322936; + species[31] = +1.53602372e-02 - 1.08200758e-05 * T + 2.58172034e-09 * T2 - + 2.03527901e-13 * T3; } // species with midpoint at T=1475 kelvin if (T < 1475) { // species 32: OCH2OCHO - result += y[32] * - (+5.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - - 6.10456923e-09 * T3 + 1.94661801e-12 * T4) * - 0.0133256932691923; + species[32] = +1.58839723e-02 + 7.07081094e-07 * T - 1.83137077e-08 * T2 + + 7.78647204e-12 * T3; } else { // species 32: OCH2OCHO - result += y[32] * - (+1.20233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + - 4.67340384e-10 * T3 - 2.77375525e-14 * T4) * - 0.0133256932691923; + species[32] = +8.11262659e-03 - 5.82712924e-06 * T + 1.40202115e-09 * T2 - + 1.10950210e-13 * T3; } // species with midpoint at T=1603 kelvin if (T < 1603) { // species 33: HOCH2OCO - result += y[33] * - (+6.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - - 6.10154921e-09 * T3 + 1.79820559e-12 * T4) * - 0.0133256932691923; + species[33] = +1.28768359e-02 + 4.08838836e-06 * T - 1.83046476e-08 * T2 + + 7.19282236e-12 * T3; } else { // species 33: HOCH2OCO - result += y[33] * - (+1.13737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + - 4.66695616e-10 * T3 - 2.76276823e-14 * T4) * - 0.0133256932691923; + species[33] = +8.17663898e-03 - 5.84068042e-06 * T + 1.40008685e-09 * T2 - + 1.10510729e-13 * T3; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 34: CH3OCH2O2 - result += y[34] * - (+2.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + - 1.15730533e-08 * T3 - 1.97130470e-12 * T4) * - 0.0129770695181614; + species[34] = +3.68877454e-02 - 5.65123110e-05 * T + 3.47191599e-08 * T2 - + 7.88521880e-12 * T3; } else { // species 34: CH3OCH2O2 - result += y[34] * - (+1.24249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + - 6.35310809e-10 * T3 - 3.69427867e-14 * T4) * - 0.0129770695181614; + species[34] = +1.18705986e-02 - 8.15813064e-06 * T + 1.90593243e-09 * T2 - + 1.47771147e-13 * T3; } // species with midpoint at T=1393 kelvin if (T < 1393) { // species 35: CH2OCH2O2H - result += y[35] * - (+2.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + - 1.66639333e-08 * T3 - 2.96443312e-12 * T4) * - 0.0129770695181614; + species[35] = +4.24128290e-02 - 7.46812772e-05 * T + 4.99917999e-08 * T2 - + 1.18577325e-11 * T3; } else { // species 35: CH2OCH2O2H - result += y[35] * - (+1.51191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + - 4.99114678e-10 * T3 - 2.91162488e-14 * T4) * - 0.0129770695181614; + species[35] = +9.23718883e-03 - 6.38255010e-06 * T + 1.49734403e-09 * T2 - + 1.16464995e-13 * T3; } // species with midpoint at T=1387 kelvin if (T < 1387) { // species 36: HO2CH2OCHO - result += y[36] * - (+3.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + - 1.34360117e-08 * T3 - 2.18601580e-12 * T4) * - 0.0108636610537751; + species[36] = +4.02952392e-02 - 6.60218592e-05 * T + 4.03080351e-08 * T2 - + 8.74406320e-12 * T3; } else { // species 36: HO2CH2OCHO - result += y[36] * - (+1.64584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + - 4.85596908e-10 * T3 - 2.87316334e-14 * T4) * - 0.0108636610537751; + species[36] = +8.52683511e-03 - 6.08227000e-06 * T + 1.45679072e-09 * T2 - + 1.14926534e-13 * T3; } // species with midpoint at T=1402 kelvin if (T < 1402) { // species 37: O2CH2OCH2O2H - result += y[37] * - (+1.99640551e+00 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + - 2.59810540e-08 * T3 - 4.77141005e-12 * T4) * - 0.0091695168581567; + species[37] = +5.83226232e-02 - 1.10651956e-04 * T + 7.79431620e-08 * T2 - + 1.90856402e-11 * T3; } else { // species 37: O2CH2OCH2O2H - result += y[37] * - (+1.92038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + - 5.63792843e-10 * T3 - 3.28807214e-14 * T4) * - 0.0091695168581567; + species[37] = +1.04394841e-02 - 7.21165878e-06 * T + 1.69137853e-09 * T2 - + 1.31522886e-13 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[39]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[39]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 39; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -3719,7 +3545,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species with no change at a midpoint T // species 0: H result += y[0] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.9920634920634921; @@ -3727,223 +3553,223 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 1: H2 result += y[1] * - (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - + (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * 0.4960317460317460; // species 2: CH2 result += y[2] * - (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * 0.0712910814857061; // species 3: CH2(S) result += y[3] * - (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * 0.0712910814857061; // species 4: CH3 result += y[4] * - (+2.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - + (+3.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - 6.61810030e-09 * T3 + 2.46570740e-12 * T4) * 0.0665114732291320; // species 5: O result += y[5] * - (+1.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - + (+2.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * 0.0625039064941559; // species 6: CH4 result += y[6] * - (-2.21258500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + + (+7.78741500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * 0.0623324814560868; // species 7: OH result += y[7] * - (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * 0.0587993179279120; // species 8: H2O result += y[8] * - (+2.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + + (+3.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * 0.0555092978073827; // species 9: C2H2 result += y[9] * - (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * 0.0384054074813734; // species 10: C2H3 result += y[10] * - (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * 0.0369740442209569; // species 11: CO result += y[11] * - (+2.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + + (+3.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * 0.0357015351660121; // species 12: C2H4 result += y[12] * - (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * 0.0356455407428531; // species 13: HCO result += y[13] * - (+1.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + + (+2.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + 1.08982500e-08 * T3 - 4.57488500e-12 * T4) * 0.0344613688055690; // species 14: C2H5 result += y[14] * - (+3.30585800e+00 - 4.18336380e-03 * T + 4.97072700e-05 * T2 - + (+4.30585800e+00 - 4.18336380e-03 * T + 4.97072700e-05 * T2 - 5.99058740e-08 * T3 + 2.30484780e-11 * T4) * 0.0344091941366733; // species 16: C2H6 result += y[16] * - (+4.62539000e-01 + 1.54946700e-02 * T + 5.78050700e-06 * T2 - + (+1.46253900e+00 + 1.54946700e-02 * T + 5.78050700e-06 * T2 - 1.25783200e-08 * T3 + 4.58626700e-12 * T4) * 0.0332557366145660; // species 18: CH3O result += y[18] * - (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - 7.37763600e-09 * T3 + 2.07561100e-12 * T4) * 0.0322227234645872; // species 19: O2 result += y[19] * - (+2.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + + (+3.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * 0.0312519532470779; // species 20: HO2 result += y[20] * - (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * 0.0302975216627280; // species 21: H2O2 result += y[21] * - (+2.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - + (+3.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * 0.0293996589639560; // species 22: CO2 result += y[22] * - (+1.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + + (+2.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * 0.0227226249176305; // species 23: CH3HCO result += y[23] * - (+3.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - + (+4.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * 0.0226999296302181; // species 38: N2 result += y[38] * - (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * 0.0356964374955379; } else { // species 1: H2 result += y[1] * - (+1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - + (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * 0.4960317460317460; // species 2: CH2 result += y[2] * - (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * 0.0712910814857061; // species 3: CH2(S) result += y[3] * - (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * 0.0712910814857061; // species 4: CH3 result += y[4] * - (+1.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + + (+2.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + 3.07297900e-10 * T3 - 1.79174160e-14 * T4) * 0.0665114732291320; // species 5: O result += y[5] * - (+1.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + + (+2.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * 0.0625039064941559; // species 6: CH4 result += y[6] * - (+6.83479000e-01 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + + (+1.68347900e+00 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * 0.0623324814560868; // species 7: OH result += y[7] * - (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * 0.0587993179279120; // species 8: H2O result += y[8] * - (+1.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + + (+2.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * 0.0555092978073827; // species 9: C2H2 result += y[9] * - (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * 0.0384054074813734; // species 10: C2H3 result += y[10] * - (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * 0.0369740442209569; // species 11: CO result += y[11] * - (+2.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + + (+3.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * 0.0357015351660121; // species 12: C2H4 result += y[12] * - (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * 0.0356455407428531; // species 13: HCO result += y[13] * - (+2.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + + (+3.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + 2.47057300e-10 * T3 - 1.71385100e-14 * T4) * 0.0344613688055690; // species 14: C2H5 result += y[14] * - (+3.28788140e+00 + 1.24338930e-02 * T - 4.41391190e-06 * T2 + + (+4.28788140e+00 + 1.24338930e-02 * T - 4.41391190e-06 * T2 + 7.06541020e-10 * T3 - 4.20351360e-14 * T4) * 0.0344091941366733; // species 16: C2H6 result += y[16] * - (+3.82593800e+00 + 1.38404300e-02 * T - 4.55725900e-06 * T2 + + (+4.82593800e+00 + 1.38404300e-02 * T - 4.55725900e-06 * T2 + 6.72496700e-10 * T3 - 3.59816100e-14 * T4) * 0.0332557366145660; // species 18: CH3O result += y[18] * - (+2.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + (+3.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * 0.0322227234645872; // species 19: O2 result += y[19] * - (+2.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + + (+3.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * 0.0312519532470779; // species 20: HO2 result += y[20] * - (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * 0.0302975216627280; // species 21: H2O2 result += y[21] * - (+3.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + + (+4.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * 0.0293996589639560; // species 22: CO2 result += y[22] * - (+3.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + + (+4.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * 0.0227226249176305; // species 23: CH3HCO result += y[23] * - (+4.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + + (+5.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * 0.0226999296302181; // species 38: N2 result += y[38] * - (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + + (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; } @@ -3952,13 +3778,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1200) { // species 15: CH2O result += y[15] * - (+1.69626120e+00 + 4.92614230e-03 * T + 8.28264940e-07 * T2 - + (+2.69626120e+00 + 4.92614230e-03 * T + 8.28264940e-07 * T2 - 5.50381960e-10 * T3 - 3.96103260e-13 * T4) * 0.0333044694598015; } else { // species 15: CH2O result += y[15] * - (+4.14819050e+00 + 2.86780160e-03 * T - 2.37826330e-07 * T2 - + (+5.14819050e+00 + 2.86780160e-03 * T - 2.37826330e-07 * T2 - 1.61113030e-10 * T3 + 2.85667350e-14 * T4) * 0.0333044694598015; } @@ -3967,13 +3793,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 750) { // species 17: CH2OH result += y[17] * - (+3.61197920e+00 - 3.12037600e-03 * T + 3.55316800e-05 * T2 - + (+4.61197920e+00 - 3.12037600e-03 * T + 3.55316800e-05 * T2 - 4.93793980e-08 * T3 + 2.20272470e-11 * T4) * 0.0322227234645872; } else { // species 17: CH2OH result += y[17] * - (+2.74691030e+00 + 8.86461210e-03 * T - 4.25807220e-06 * T2 + + (+3.74691030e+00 + 8.86461210e-03 * T - 4.25807220e-06 * T2 + 1.00880400e-09 * T3 - 9.45015610e-14 * T4) * 0.0322227234645872; } @@ -3982,23 +3808,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1376) { // species 24: CH3OCH2 result += y[24] * - (+1.91327415e+00 + 2.03364659e-02 * T - 9.59712342e-06 * T2 + + (+2.91327415e+00 + 2.03364659e-02 * T - 9.59712342e-06 * T2 + 2.07478525e-09 * T3 - 1.71343362e-13 * T4) * 0.0221921395441735; // species 25: HCOOH result += y[25] * - (+4.35481850e-01 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + + (+1.43548185e+00 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + 3.32132977e-09 * T3 - 4.02176103e-13 * T4) * 0.0217273221075502; } else { // species 24: CH3OCH2 result += y[24] * - (+7.17137842e+00 + 1.10086181e-02 * T - 3.82352277e-06 * T2 + + (+8.17137842e+00 + 1.10086181e-02 * T - 3.82352277e-06 * T2 + 5.99637202e-10 * T3 - 3.50317513e-14 * T4) * 0.0221921395441735; // species 25: HCOOH result += y[25] * - (+5.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + + (+6.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + 2.89719163e-10 * T3 - 1.70892199e-14 * T4) * 0.0217273221075502; } @@ -4007,13 +3833,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 710) { // species 26: CH3OCH3 result += y[26] * - (+4.68097447e+00 - 5.39434751e-03 * T + 6.49472750e-05 * T2 - + (+5.68097447e+00 - 5.39434751e-03 * T + 6.49472750e-05 * T2 - 8.05065318e-08 * T3 + 3.27474018e-11 * T4) * 0.0217065705789142; } else { // species 26: CH3OCH3 result += y[26] * - (-1.69184454e-01 + 2.69173263e-02 * T - 1.38874777e-05 * T2 + + (+8.30815546e-01 + 2.69173263e-02 * T - 1.38874777e-05 * T2 + 3.47515079e-09 * T3 - 3.41706784e-13 * T4) * 0.0217065705789142; } @@ -4022,13 +3848,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1452) { // species 27: HOCH2O result += y[27] * - (+3.11183145e+00 + 7.53850697e-03 * T + 3.77337370e-06 * T2 - + (+4.11183145e+00 + 7.53850697e-03 * T + 3.77337370e-06 * T2 - 5.38746005e-09 * T3 + 1.45615887e-12 * T4) * 0.0212616673399528; } else { // species 27: HOCH2O result += y[27] * - (+5.39521515e+00 + 7.43673043e-03 * T - 2.50422354e-06 * T2 + + (+6.39521515e+00 + 7.43673043e-03 * T - 2.50422354e-06 * T2 + 3.84879712e-10 * T3 - 2.21778689e-14 * T4) * 0.0212616673399528; } @@ -4037,13 +3863,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1362) { // species 28: CH3OCO result += y[28] * - (+2.94199159e+00 + 2.43434884e-02 * T - 1.65595560e-05 * T2 + + (+3.94199159e+00 + 2.43434884e-02 * T - 1.65595560e-05 * T2 + 4.58537411e-09 * T3 - 3.31795708e-13 * T4) * 0.0169365219158594; } else { // species 28: CH3OCO result += y[28] * - (+1.20877600e+01 + 4.53544950e-03 * T - 1.65096364e-06 * T2 + + (+1.30877600e+01 + 4.53544950e-03 * T - 1.65096364e-06 * T2 + 2.67197277e-10 * T3 - 1.59576863e-14 * T4) * 0.0169365219158594; } @@ -4052,13 +3878,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1686) { // species 29: CH3OCHO result += y[29] * - (+2.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - + (+3.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - 7.28186203e-10 * T3 + 5.62130216e-13 * T4) * 0.0166522347299008; } else { // species 29: CH3OCHO result += y[29] * - (+7.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + + (+8.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + 7.02533059e-10 * T3 - 4.24333552e-14 * T4) * 0.0166522347299008; } @@ -4067,13 +3893,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 2012) { // species 30: CH3OCH2O result += y[30] * - (+2.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - + (+3.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - 2.41484158e-10 * T3 + 4.51914496e-13 * T4) * 0.0163773337700622; } else { // species 30: CH3OCH2O result += y[30] * - (+7.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + + (+8.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + 7.77766193e-10 * T3 - 4.62633624e-14 * T4) * 0.0163773337700622; } @@ -4082,13 +3908,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 2014) { // species 31: CH3OCH2OH result += y[31] * - (+2.15851876e+00 + 2.44325751e-02 * T - 8.66984784e-06 * T2 - + (+3.15851876e+00 + 2.44325751e-02 * T - 8.66984784e-06 * T2 - 5.93319328e-11 * T3 + 4.36400003e-13 * T4) * 0.0161113617322936; } else { // species 31: CH3OCH2OH result += y[31] * - (+7.70981570e+00 + 1.53602372e-02 * T - 5.41003788e-06 * T2 + + (+8.70981570e+00 + 1.53602372e-02 * T - 5.41003788e-06 * T2 + 8.60573446e-10 * T3 - 5.08819752e-14 * T4) * 0.0161113617322936; } @@ -4097,13 +3923,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1475) { // species 32: OCH2OCHO result += y[32] * - (+4.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - + (+5.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - 6.10456923e-09 * T3 + 1.94661801e-12 * T4) * 0.0133256932691923; } else { // species 32: OCH2OCHO result += y[32] * - (+1.10233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + + (+1.20233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + 4.67340384e-10 * T3 - 2.77375525e-14 * T4) * 0.0133256932691923; } @@ -4112,13 +3938,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1603) { // species 33: HOCH2OCO result += y[33] * - (+5.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - + (+6.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - 6.10154921e-09 * T3 + 1.79820559e-12 * T4) * 0.0133256932691923; } else { // species 33: HOCH2OCO result += y[33] * - (+1.03737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + + (+1.13737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + 4.66695616e-10 * T3 - 2.76276823e-14 * T4) * 0.0133256932691923; } @@ -4127,13 +3953,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1389) { // species 34: CH3OCH2O2 result += y[34] * - (+1.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + + (+2.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + 1.15730533e-08 * T3 - 1.97130470e-12 * T4) * 0.0129770695181614; } else { // species 34: CH3OCH2O2 result += y[34] * - (+1.14249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + + (+1.24249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + 6.35310809e-10 * T3 - 3.69427867e-14 * T4) * 0.0129770695181614; } @@ -4142,13 +3968,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1393) { // species 35: CH2OCH2O2H result += y[35] * - (+1.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + + (+2.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + 1.66639333e-08 * T3 - 2.96443312e-12 * T4) * 0.0129770695181614; } else { // species 35: CH2OCH2O2H result += y[35] * - (+1.41191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + + (+1.51191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + 4.99114678e-10 * T3 - 2.91162488e-14 * T4) * 0.0129770695181614; } @@ -4157,13 +3983,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1387) { // species 36: HO2CH2OCHO result += y[36] * - (+2.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + + (+3.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + 1.34360117e-08 * T3 - 2.18601580e-12 * T4) * 0.0108636610537751; } else { // species 36: HO2CH2OCHO result += y[36] * - (+1.54584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + + (+1.64584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + 4.85596908e-10 * T3 - 2.87316334e-14 * T4) * 0.0108636610537751; } @@ -4172,616 +3998,536 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1402) { // species 37: O2CH2OCH2O2H result += y[37] * - (+9.96405510e-01 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + + (+1.99640551e+00 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + 2.59810540e-08 * T3 - 4.77141005e-12 * T4) * 0.0091695168581567; } else { // species 37: O2CH2OCH2O2H result += y[37] * - (+1.82038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + + (+1.92038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + 5.63792843e-10 * T3 - 3.28807214e-14 * T4) * 0.0091695168581567; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[39]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[39]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 39; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with no change at a midpoint T // species 0: H - result += - y[0] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716300e+04 * invT) * - 0.9920634920634921; + result += y[0] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.9920634920634921; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H2 - result += - y[1] * - (+3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * - 0.4960317460317460; + result += y[1] * + (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - + 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * + 0.4960317460317460; // species 2: CH2 - result += - y[2] * - (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * - 0.0712910814857061; + result += y[2] * + (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * + 0.0712910814857061; // species 3: CH2(S) - result += - y[3] * - (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * - 0.0712910814857061; + result += y[3] * + (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * + 0.0712910814857061; // species 4: CH3 - result += - y[4] * - (+3.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - - 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + 1.64227160e+04 * invT) * - 0.0665114732291320; + result += y[4] * + (+2.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - + 6.61810030e-09 * T3 + 2.46570740e-12 * T4) * + 0.0665114732291320; // species 5: O - result += - y[5] * - (+2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * - 0.0625039064941559; + result += y[5] * + (+1.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - + 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * + 0.0625039064941559; // species 6: CH4 - result += - y[6] * - (+7.78741500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + - 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * - 0.0623324814560868; + result += y[6] * + (-2.21258500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + + 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * + 0.0623324814560868; // species 7: OH - result += - y[7] * - (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.34630913e+03 * invT) * - 0.0587993179279120; + result += y[7] * + (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * + 0.0587993179279120; // species 8: H2O - result += - y[8] * - (+3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + - 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * - 0.0555092978073827; + result += y[8] * + (+2.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + + 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * + 0.0555092978073827; // species 9: C2H2 - result += - y[9] * - (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + - 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * - 0.0384054074813734; + result += y[9] * + (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * + 0.0384054074813734; // species 10: C2H3 - result += - y[10] * - (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * - 0.0369740442209569; + result += y[10] * + (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * + 0.0369740442209569; // species 11: CO - result += - y[11] * - (+3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + - 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * - 0.0357015351660121; + result += y[11] * + (+2.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + + 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * + 0.0357015351660121; // species 12: C2H4 - result += - y[12] * - (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * - 0.0356455407428531; + result += y[12] * + (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * + 0.0356455407428531; // species 13: HCO - result += - y[13] * - (+2.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + - 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + 4.15992200e+03 * invT) * - 0.0344613688055690; + result += y[13] * + (+1.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + + 1.08982500e-08 * T3 - 4.57488500e-12 * T4) * + 0.0344613688055690; // species 14: C2H5 - result += - y[14] * - (+4.30585800e+00 - 2.09168190e-03 * T + 1.65690900e-05 * T2 - - 1.49764685e-08 * T3 + 4.60969560e-12 * T4 + 1.28417140e+04 * invT) * - 0.0344091941366733; + result += y[14] * + (+3.30585800e+00 - 4.18336380e-03 * T + 4.97072700e-05 * T2 - + 5.99058740e-08 * T3 + 2.30484780e-11 * T4) * + 0.0344091941366733; // species 16: C2H6 - result += - y[16] * - (+1.46253900e+00 + 7.74733500e-03 * T + 1.92683567e-06 * T2 - - 3.14458000e-09 * T3 + 9.17253400e-13 * T4 - 1.12391800e+04 * invT) * - 0.0332557366145660; + result += y[16] * + (+4.62539000e-01 + 1.54946700e-02 * T + 5.78050700e-06 * T2 - + 1.25783200e-08 * T3 + 4.58626700e-12 * T4) * + 0.0332557366145660; // species 18: CH3O - result += - y[18] * - (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - - 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + 9.78601100e+02 * invT) * - 0.0322227234645872; + result += y[18] * + (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + 7.37763600e-09 * T3 + 2.07561100e-12 * T4) * + 0.0322227234645872; // species 19: O2 - result += - y[19] * - (+3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + - 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * - 0.0312519532470779; + result += y[19] * + (+2.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + + 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * + 0.0312519532470779; // species 20: HO2 - result += - y[20] * - (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * - 0.0302975216627280; + result += y[20] * + (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * + 0.0302975216627280; // species 21: H2O2 - result += - y[21] * - (+3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * - 0.0293996589639560; + result += y[21] * + (+2.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - + 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * + 0.0293996589639560; // species 22: CO2 - result += - y[22] * - (+2.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + - 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * - 0.0227226249176305; + result += y[22] * + (+1.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + + 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * + 0.0227226249176305; // species 23: CH3HCO - result += - y[23] * - (+4.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - - 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * - 0.0226999296302181; + result += y[23] * + (+3.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - + 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * + 0.0226999296302181; // species 38: N2 - result += - y[38] * - (+3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * - 0.0356964374955379; + result += y[38] * + (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * + 0.0356964374955379; } else { // species 1: H2 - result += - y[1] * - (+2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * - 0.4960317460317460; + result += y[1] * + (+1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - + 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * + 0.4960317460317460; // species 2: CH2 - result += - y[2] * - (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + - 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * - 0.0712910814857061; + result += y[2] * + (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * + 0.0712910814857061; // species 3: CH2(S) - result += - y[3] * - (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + - 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * - 0.0712910814857061; + result += y[3] * + (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * + 0.0712910814857061; // species 4: CH3 - result += - y[4] * - (+2.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + - 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + 1.65095130e+04 * invT) * - 0.0665114732291320; + result += y[4] * + (+1.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + + 3.07297900e-10 * T3 - 1.79174160e-14 * T4) * + 0.0665114732291320; // species 5: O - result += - y[5] * - (+2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + - 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * - 0.0625039064941559; + result += y[5] * + (+1.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + + 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * + 0.0625039064941559; // species 6: CH4 - result += - y[6] * - (+1.68347900e+00 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + - 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * - 0.0623324814560868; + result += y[6] * + (+6.83479000e-01 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + + 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * + 0.0623324814560868; // species 7: OH - result += - y[7] * - (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + - 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.68362875e+03 * invT) * - 0.0587993179279120; + result += y[7] * + (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * + 0.0587993179279120; // species 8: H2O - result += - y[8] * - (+2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + - 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * - 0.0555092978073827; + result += y[8] * + (+1.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + + 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * + 0.0555092978073827; // species 9: C2H2 - result += - y[9] * - (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + - 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * - 0.0384054074813734; + result += y[9] * + (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * + 0.0384054074813734; // species 10: C2H3 - result += - y[10] * - (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + - 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * - 0.0369740442209569; + result += y[10] * + (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * + 0.0369740442209569; // species 11: CO - result += - y[11] * - (+3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + - 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * - 0.0357015351660121; + result += y[11] * + (+2.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + + 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * + 0.0357015351660121; // species 12: C2H4 - result += - y[12] * - (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + - 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * - 0.0356455407428531; + result += y[12] * + (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * + 0.0356455407428531; // species 13: HCO - result += - y[13] * - (+3.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + - 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + 3.91632400e+03 * invT) * - 0.0344613688055690; + result += y[13] * + (+2.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + + 2.47057300e-10 * T3 - 1.71385100e-14 * T4) * + 0.0344613688055690; // species 14: C2H5 - result += - y[14] * - (+4.28788140e+00 + 6.21694650e-03 * T - 1.47130397e-06 * T2 + - 1.76635255e-10 * T3 - 8.40702720e-15 * T4 + 1.20564550e+04 * invT) * - 0.0344091941366733; + result += y[14] * + (+3.28788140e+00 + 1.24338930e-02 * T - 4.41391190e-06 * T2 + + 7.06541020e-10 * T3 - 4.20351360e-14 * T4) * + 0.0344091941366733; // species 16: C2H6 - result += - y[16] * - (+4.82593800e+00 + 6.92021500e-03 * T - 1.51908633e-06 * T2 + - 1.68124175e-10 * T3 - 7.19632200e-15 * T4 - 1.27177900e+04 * invT) * - 0.0332557366145660; - // species 18: CH3O - result += - y[18] * - (+3.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + - 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832500e+02 * invT) * - 0.0322227234645872; + result += y[16] * + (+3.82593800e+00 + 1.38404300e-02 * T - 4.55725900e-06 * T2 + + 6.72496700e-10 * T3 - 3.59816100e-14 * T4) * + 0.0332557366145660; + // species 18: CH3O + result += y[18] * + (+2.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * + 0.0322227234645872; // species 19: O2 - result += - y[19] * - (+3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + - 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * - 0.0312519532470779; + result += y[19] * + (+2.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + + 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * + 0.0312519532470779; // species 20: HO2 - result += - y[20] * - (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * - 0.0302975216627280; + result += y[20] * + (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * + 0.0302975216627280; // species 21: H2O2 - result += - y[21] * - (+4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + - 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * - 0.0293996589639560; + result += y[21] * + (+3.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + + 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * + 0.0293996589639560; // species 22: CO2 - result += - y[22] * - (+4.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + - 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * - 0.0227226249176305; + result += y[22] * + (+3.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + + 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * + 0.0227226249176305; // species 23: CH3HCO - result += - y[23] * - (+5.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + - 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * - 0.0226999296302181; + result += y[23] * + (+4.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + + 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * + 0.0226999296302181; // species 38: N2 - result += - y[38] * - (+2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + - 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[38] * + (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; } // species with midpoint at T=1200 kelvin if (T < 1200) { // species 15: CH2O - result += - y[15] * - (+2.69626120e+00 + 2.46307115e-03 * T + 2.76088313e-07 * T2 - - 1.37595490e-10 * T3 - 7.92206520e-14 * T4 - 1.49707930e+04 * invT) * - 0.0333044694598015; + result += y[15] * + (+1.69626120e+00 + 4.92614230e-03 * T + 8.28264940e-07 * T2 - + 5.50381960e-10 * T3 - 3.96103260e-13 * T4) * + 0.0333044694598015; } else { // species 15: CH2O - result += - y[15] * - (+5.14819050e+00 + 1.43390080e-03 * T - 7.92754433e-08 * T2 - - 4.02782575e-11 * T3 + 5.71334700e-15 * T4 - 1.62301730e+04 * invT) * - 0.0333044694598015; + result += y[15] * + (+4.14819050e+00 + 2.86780160e-03 * T - 2.37826330e-07 * T2 - + 1.61113030e-10 * T3 + 2.85667350e-14 * T4) * + 0.0333044694598015; } // species with midpoint at T=750 kelvin if (T < 750) { // species 17: CH2OH - result += - y[17] * - (+4.61197920e+00 - 1.56018800e-03 * T + 1.18438933e-05 * T2 - - 1.23448495e-08 * T3 + 4.40544940e-12 * T4 - 3.60407340e+03 * invT) * - 0.0322227234645872; + result += y[17] * + (+3.61197920e+00 - 3.12037600e-03 * T + 3.55316800e-05 * T2 - + 4.93793980e-08 * T3 + 2.20272470e-11 * T4) * + 0.0322227234645872; } else { // species 17: CH2OH - result += - y[17] * - (+3.74691030e+00 + 4.43230605e-03 * T - 1.41935740e-06 * T2 + - 2.52201000e-10 * T3 - 1.89003122e-14 * T4 - 3.66648240e+03 * invT) * - 0.0322227234645872; + result += y[17] * + (+2.74691030e+00 + 8.86461210e-03 * T - 4.25807220e-06 * T2 + + 1.00880400e-09 * T3 - 9.45015610e-14 * T4) * + 0.0322227234645872; } // species with midpoint at T=1376 kelvin if (T < 1376) { // species 24: CH3OCH2 - result += - y[24] * - (+2.91327415e+00 + 1.01682329e-02 * T - 3.19904114e-06 * T2 + - 5.18696313e-10 * T3 - 3.42686724e-14 * T4 - 1.18844240e+03 * invT) * - 0.0221921395441735; + result += y[24] * + (+1.91327415e+00 + 2.03364659e-02 * T - 9.59712342e-06 * T2 + + 2.07478525e-09 * T3 - 1.71343362e-13 * T4) * + 0.0221921395441735; // species 25: HCOOH - result += - y[25] * - (+1.43548185e+00 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + - 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - 4.64616504e+04 * invT) * - 0.0217273221075502; + result += y[25] * + (+4.35481850e-01 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + + 3.32132977e-09 * T3 - 4.02176103e-13 * T4) * + 0.0217273221075502; } else { // species 24: CH3OCH2 - result += - y[24] * - (+8.17137842e+00 + 5.50430905e-03 * T - 1.27450759e-06 * T2 + - 1.49909301e-10 * T3 - 7.00635026e-15 * T4 - 3.41941605e+03 * invT) * - 0.0221921395441735; + result += y[24] * + (+7.17137842e+00 + 1.10086181e-02 * T - 3.82352277e-06 * T2 + + 5.99637202e-10 * T3 - 3.50317513e-14 * T4) * + 0.0221921395441735; // species 25: HCOOH - result += - y[25] * - (+6.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + - 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - 4.83995400e+04 * invT) * - 0.0217273221075502; + result += y[25] * + (+5.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + + 2.89719163e-10 * T3 - 1.70892199e-14 * T4) * + 0.0217273221075502; } // species with midpoint at T=710 kelvin if (T < 710) { // species 26: CH3OCH3 - result += - y[26] * - (+5.68097447e+00 - 2.69717376e-03 * T + 2.16490917e-05 * T2 - - 2.01266330e-08 * T3 + 6.54948036e-12 * T4 - 2.39755455e+04 * invT) * - 0.0217065705789142; + result += y[26] * + (+4.68097447e+00 - 5.39434751e-03 * T + 6.49472750e-05 * T2 - + 8.05065318e-08 * T3 + 3.27474018e-11 * T4) * + 0.0217065705789142; } else { // species 26: CH3OCH3 - result += - y[26] * - (+8.30815546e-01 + 1.34586631e-02 * T - 4.62915923e-06 * T2 + - 8.68787697e-10 * T3 - 6.83413568e-14 * T4 - 2.34120975e+04 * invT) * - 0.0217065705789142; + result += y[26] * + (-1.69184454e-01 + 2.69173263e-02 * T - 1.38874777e-05 * T2 + + 3.47515079e-09 * T3 - 3.41706784e-13 * T4) * + 0.0217065705789142; } // species with midpoint at T=1452 kelvin if (T < 1452) { // species 27: HOCH2O - result += - y[27] * - (+4.11183145e+00 + 3.76925348e-03 * T + 1.25779123e-06 * T2 - - 1.34686501e-09 * T3 + 2.91231774e-13 * T4 - 2.34414546e+04 * invT) * - 0.0212616673399528; + result += y[27] * + (+3.11183145e+00 + 7.53850697e-03 * T + 3.77337370e-06 * T2 - + 5.38746005e-09 * T3 + 1.45615887e-12 * T4) * + 0.0212616673399528; } else { // species 27: HOCH2O - result += - y[27] * - (+6.39521515e+00 + 3.71836521e-03 * T - 8.34741180e-07 * T2 + - 9.62199280e-11 * T3 - 4.43557378e-15 * T4 - 2.47500385e+04 * invT) * - 0.0212616673399528; + result += y[27] * + (+5.39521515e+00 + 7.43673043e-03 * T - 2.50422354e-06 * T2 + + 3.84879712e-10 * T3 - 2.21778689e-14 * T4) * + 0.0212616673399528; } // species with midpoint at T=1362 kelvin if (T < 1362) { // species 28: CH3OCO - result += - y[28] * - (+3.94199159e+00 + 1.21717442e-02 * T - 5.51985200e-06 * T2 + - 1.14634353e-09 * T3 - 6.63591416e-14 * T4 - 2.14404829e+04 * invT) * - 0.0169365219158594; + result += y[28] * + (+2.94199159e+00 + 2.43434884e-02 * T - 1.65595560e-05 * T2 + + 4.58537411e-09 * T3 - 3.31795708e-13 * T4) * + 0.0169365219158594; } else { // species 28: CH3OCO - result += - y[28] * - (+1.30877600e+01 + 2.26772475e-03 * T - 5.50321213e-07 * T2 + - 6.67993193e-11 * T3 - 3.19153726e-15 * T4 - 2.46616400e+04 * invT) * - 0.0169365219158594; + result += y[28] * + (+1.20877600e+01 + 4.53544950e-03 * T - 1.65096364e-06 * T2 + + 2.67197277e-10 * T3 - 1.59576863e-14 * T4) * + 0.0169365219158594; } // species with midpoint at T=1686 kelvin if (T < 1686) { // species 29: CH3OCHO - result += - y[29] * - (+3.08839783e+00 + 1.01880024e-02 * T - 2.28259013e-06 * T2 - - 1.82046551e-10 * T3 + 1.12426043e-13 * T4 - 4.41855167e+04 * invT) * - 0.0166522347299008; + result += y[29] * + (+2.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - + 7.28186203e-10 * T3 + 5.62130216e-13 * T4) * + 0.0166522347299008; } else { // species 29: CH3OCHO - result += - y[29] * - (+8.69123518e+00 + 5.77515610e-03 * T - 1.42594162e-06 * T2 + - 1.75633265e-10 * T3 - 8.48667104e-15 * T4 - 4.64364769e+04 * invT) * - 0.0166522347299008; + result += y[29] * + (+7.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + + 7.02533059e-10 * T3 - 4.24333552e-14 * T4) * + 0.0166522347299008; } // species with midpoint at T=2012 kelvin if (T < 2012) { // species 30: CH3OCH2O - result += - y[30] * - (+3.25889339e+00 + 1.11073180e-02 * T - 2.59518780e-06 * T2 - - 6.03710395e-11 * T3 + 9.03828992e-14 * T4 - 1.92377212e+04 * invT) * - 0.0163773337700622; + result += y[30] * + (+2.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - + 2.41484158e-10 * T3 + 4.51914496e-13 * T4) * + 0.0163773337700622; } else { // species 30: CH3OCH2O - result += - y[30] * - (+8.60261845e+00 + 6.78860975e-03 * T - 1.61553867e-06 * T2 + - 1.94441548e-10 * T3 - 9.25267248e-15 * T4 - 2.13762444e+04 * invT) * - 0.0163773337700622; + result += y[30] * + (+7.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + + 7.77766193e-10 * T3 - 4.62633624e-14 * T4) * + 0.0163773337700622; } // species with midpoint at T=2014 kelvin if (T < 2014) { // species 31: CH3OCH2OH - result += - y[31] * - (+3.15851876e+00 + 1.22162875e-02 * T - 2.88994928e-06 * T2 - - 1.48329832e-11 * T3 + 8.72800006e-14 * T4 - 4.54488899e+04 * invT) * - 0.0161113617322936; + result += y[31] * + (+2.15851876e+00 + 2.44325751e-02 * T - 8.66984784e-06 * T2 - + 5.93319328e-11 * T3 + 4.36400003e-13 * T4) * + 0.0161113617322936; } else { // species 31: CH3OCH2OH - result += - y[31] * - (+8.70981570e+00 + 7.68011860e-03 * T - 1.80334596e-06 * T2 + - 2.15143362e-10 * T3 - 1.01763950e-14 * T4 - 4.76607115e+04 * invT) * - 0.0161113617322936; + result += y[31] * + (+7.70981570e+00 + 1.53602372e-02 * T - 5.41003788e-06 * T2 + + 8.60573446e-10 * T3 - 5.08819752e-14 * T4) * + 0.0161113617322936; } // species with midpoint at T=1475 kelvin if (T < 1475) { // species 32: OCH2OCHO - result += - y[32] * - (+5.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - - 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - 4.02242792e+04 * invT) * - 0.0133256932691923; + result += y[32] * + (+4.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - + 6.10456923e-09 * T3 + 1.94661801e-12 * T4) * + 0.0133256932691923; } else { // species 32: OCH2OCHO - result += - y[32] * - (+1.20233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + - 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - 4.33647231e+04 * invT) * - 0.0133256932691923; + result += y[32] * + (+1.10233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + + 4.67340384e-10 * T3 - 2.77375525e-14 * T4) * + 0.0133256932691923; } // species with midpoint at T=1603 kelvin if (T < 1603) { // species 33: HOCH2OCO - result += - y[33] * - (+6.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - - 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - 4.39526183e+04 * invT) * - 0.0133256932691923; + result += y[33] * + (+5.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - + 6.10154921e-09 * T3 + 1.79820559e-12 * T4) * + 0.0133256932691923; } else { // species 33: HOCH2OCO - result += - y[33] * - (+1.13737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + - 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - 4.65575743e+04 * invT) * - 0.0133256932691923; + result += y[33] * + (+1.03737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + + 4.66695616e-10 * T3 - 2.76276823e-14 * T4) * + 0.0133256932691923; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 34: CH3OCH2O2 - result += - y[34] * - (+2.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + - 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - 1.94940940e+04 * invT) * - 0.0129770695181614; + result += y[34] * + (+1.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + + 1.15730533e-08 * T3 - 1.97130470e-12 * T4) * + 0.0129770695181614; } else { // species 34: CH3OCH2O2 - result += - y[34] * - (+1.24249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + - 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - 2.29679238e+04 * invT) * - 0.0129770695181614; + result += y[34] * + (+1.14249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + + 6.35310809e-10 * T3 - 3.69427867e-14 * T4) * + 0.0129770695181614; } // species with midpoint at T=1393 kelvin if (T < 1393) { // species 35: CH2OCH2O2H - result += - y[35] * - (+2.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + - 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - 1.44293306e+04 * invT) * - 0.0129770695181614; + result += y[35] * + (+1.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + + 1.66639333e-08 * T3 - 2.96443312e-12 * T4) * + 0.0129770695181614; } else { // species 35: CH2OCH2O2H - result += - y[35] * - (+1.51191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + - 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - 1.84114867e+04 * invT) * - 0.0129770695181614; + result += y[35] * + (+1.41191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + + 4.99114678e-10 * T3 - 2.91162488e-14 * T4) * + 0.0129770695181614; } // species with midpoint at T=1387 kelvin if (T < 1387) { // species 36: HO2CH2OCHO - result += - y[36] * - (+3.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + - 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - 5.80629934e+04 * invT) * - 0.0108636610537751; + result += y[36] * + (+2.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + + 1.34360117e-08 * T3 - 2.18601580e-12 * T4) * + 0.0108636610537751; } else { // species 36: HO2CH2OCHO - result += - y[36] * - (+1.64584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + - 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - 6.23959608e+04 * invT) * - 0.0108636610537751; + result += y[36] * + (+1.54584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + + 4.85596908e-10 * T3 - 2.87316334e-14 * T4) * + 0.0108636610537751; } // species with midpoint at T=1402 kelvin if (T < 1402) { // species 37: O2CH2OCH2O2H - result += - y[37] * - (+1.99640551e+00 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + - 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - 3.27628742e+04 * invT) * - 0.0091695168581567; + result += y[37] * + (+9.96405510e-01 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + + 2.59810540e-08 * T3 - 4.77141005e-12 * T4) * + 0.0091695168581567; } else { // species 37: O2CH2OCH2O2H - result += - y[37] * - (+1.92038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + - 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - 3.79207055e+04 * invT) * - 0.0091695168581567; + result += y[37] * + (+1.82038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + + 5.63792843e-10 * T3 - 3.28807214e-14 * T4) * + 0.0091695168581567; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[39]; // temporary energy array + amrex::Real hml[39]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 39; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -4793,7 +4539,7 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: H result += y[0] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716300e+04 * invT) * 0.9920634920634921; @@ -4802,266 +4548,266 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 1: H2 result += y[1] * - (+2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + (+3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * 0.4960317460317460; // species 2: CH2 result += y[2] * - (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * 0.0712910814857061; // species 3: CH2(S) result += y[3] * - (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * 0.0712910814857061; // species 4: CH3 result += y[4] * - (+2.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - + (+3.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + 1.64227160e+04 * invT) * 0.0665114732291320; // species 5: O result += y[5] * - (+1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + (+2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * 0.0625039064941559; // species 6: CH4 result += y[6] * - (-2.21258500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + + (+7.78741500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * 0.0623324814560868; // species 7: OH result += y[7] * - (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.34630913e+03 * invT) * 0.0587993179279120; // species 8: H2O result += y[8] * - (+2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + (+3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * 0.0555092978073827; // species 9: C2H2 result += y[9] * - (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * 0.0384054074813734; // species 10: C2H3 result += y[10] * - (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * 0.0369740442209569; // species 11: CO result += y[11] * - (+2.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + + (+3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * 0.0357015351660121; // species 12: C2H4 result += y[12] * - (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * 0.0356455407428531; // species 13: HCO result += y[13] * - (+1.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + + (+2.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + 4.15992200e+03 * invT) * 0.0344613688055690; // species 14: C2H5 result += y[14] * - (+3.30585800e+00 - 2.09168190e-03 * T + 1.65690900e-05 * T2 - + (+4.30585800e+00 - 2.09168190e-03 * T + 1.65690900e-05 * T2 - 1.49764685e-08 * T3 + 4.60969560e-12 * T4 + 1.28417140e+04 * invT) * 0.0344091941366733; // species 16: C2H6 result += y[16] * - (+4.62539000e-01 + 7.74733500e-03 * T + 1.92683567e-06 * T2 - + (+1.46253900e+00 + 7.74733500e-03 * T + 1.92683567e-06 * T2 - 3.14458000e-09 * T3 + 9.17253400e-13 * T4 - 1.12391800e+04 * invT) * 0.0332557366145660; // species 18: CH3O result += y[18] * - (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + 9.78601100e+02 * invT) * 0.0322227234645872; // species 19: O2 result += y[19] * - (+2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + (+3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * 0.0312519532470779; // species 20: HO2 result += y[20] * - (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * 0.0302975216627280; // species 21: H2O2 result += y[21] * - (+2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + (+3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * 0.0293996589639560; // species 22: CO2 result += y[22] * - (+1.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + + (+2.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * 0.0227226249176305; // species 23: CH3HCO result += y[23] * - (+3.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - + (+4.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * 0.0226999296302181; // species 38: N2 result += y[38] * - (+2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * 0.0356964374955379; } else { // species 1: H2 result += y[1] * - (+1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + (+2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * 0.4960317460317460; // species 2: CH2 result += y[2] * - (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * 0.0712910814857061; // species 3: CH2(S) result += y[3] * - (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * 0.0712910814857061; // species 4: CH3 result += y[4] * - (+1.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + + (+2.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + 1.65095130e+04 * invT) * 0.0665114732291320; // species 5: O result += y[5] * - (+1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + (+2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * 0.0625039064941559; // species 6: CH4 result += y[6] * - (+6.83479000e-01 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + + (+1.68347900e+00 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * 0.0623324814560868; // species 7: OH result += y[7] * - (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.68362875e+03 * invT) * 0.0587993179279120; // species 8: H2O result += y[8] * - (+1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + (+2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * 0.0555092978073827; // species 9: C2H2 result += y[9] * - (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * 0.0384054074813734; // species 10: C2H3 result += y[10] * - (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * 0.0369740442209569; // species 11: CO result += y[11] * - (+2.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + + (+3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * 0.0357015351660121; // species 12: C2H4 result += y[12] * - (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * 0.0356455407428531; // species 13: HCO result += y[13] * - (+2.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + + (+3.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + 3.91632400e+03 * invT) * 0.0344613688055690; // species 14: C2H5 result += y[14] * - (+3.28788140e+00 + 6.21694650e-03 * T - 1.47130397e-06 * T2 + + (+4.28788140e+00 + 6.21694650e-03 * T - 1.47130397e-06 * T2 + 1.76635255e-10 * T3 - 8.40702720e-15 * T4 + 1.20564550e+04 * invT) * 0.0344091941366733; // species 16: C2H6 result += y[16] * - (+3.82593800e+00 + 6.92021500e-03 * T - 1.51908633e-06 * T2 + + (+4.82593800e+00 + 6.92021500e-03 * T - 1.51908633e-06 * T2 + 1.68124175e-10 * T3 - 7.19632200e-15 * T4 - 1.27177900e+04 * invT) * 0.0332557366145660; // species 18: CH3O result += y[18] * - (+2.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + (+3.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832500e+02 * invT) * 0.0322227234645872; // species 19: O2 result += y[19] * - (+2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + (+3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * 0.0312519532470779; // species 20: HO2 result += y[20] * - (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * 0.0302975216627280; // species 21: H2O2 result += y[21] * - (+3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + (+4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * 0.0293996589639560; // species 22: CO2 result += y[22] * - (+3.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + + (+4.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * 0.0227226249176305; // species 23: CH3HCO result += y[23] * - (+4.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + + (+5.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * 0.0226999296302181; // species 38: N2 result += y[38] * - (+1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + (+2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; } @@ -5071,14 +4817,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 15: CH2O result += y[15] * - (+1.69626120e+00 + 2.46307115e-03 * T + 2.76088313e-07 * T2 - + (+2.69626120e+00 + 2.46307115e-03 * T + 2.76088313e-07 * T2 - 1.37595490e-10 * T3 - 7.92206520e-14 * T4 - 1.49707930e+04 * invT) * 0.0333044694598015; } else { // species 15: CH2O result += y[15] * - (+4.14819050e+00 + 1.43390080e-03 * T - 7.92754433e-08 * T2 - + (+5.14819050e+00 + 1.43390080e-03 * T - 7.92754433e-08 * T2 - 4.02782575e-11 * T3 + 5.71334700e-15 * T4 - 1.62301730e+04 * invT) * 0.0333044694598015; } @@ -5088,14 +4834,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 17: CH2OH result += y[17] * - (+3.61197920e+00 - 1.56018800e-03 * T + 1.18438933e-05 * T2 - + (+4.61197920e+00 - 1.56018800e-03 * T + 1.18438933e-05 * T2 - 1.23448495e-08 * T3 + 4.40544940e-12 * T4 - 3.60407340e+03 * invT) * 0.0322227234645872; } else { // species 17: CH2OH result += y[17] * - (+2.74691030e+00 + 4.43230605e-03 * T - 1.41935740e-06 * T2 + + (+3.74691030e+00 + 4.43230605e-03 * T - 1.41935740e-06 * T2 + 2.52201000e-10 * T3 - 1.89003122e-14 * T4 - 3.66648240e+03 * invT) * 0.0322227234645872; } @@ -5105,26 +4851,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 24: CH3OCH2 result += y[24] * - (+1.91327415e+00 + 1.01682329e-02 * T - 3.19904114e-06 * T2 + + (+2.91327415e+00 + 1.01682329e-02 * T - 3.19904114e-06 * T2 + 5.18696313e-10 * T3 - 3.42686724e-14 * T4 - 1.18844240e+03 * invT) * 0.0221921395441735; // species 25: HCOOH result += y[25] * - (+4.35481850e-01 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + + (+1.43548185e+00 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - 4.64616504e+04 * invT) * 0.0217273221075502; } else { // species 24: CH3OCH2 result += y[24] * - (+7.17137842e+00 + 5.50430905e-03 * T - 1.27450759e-06 * T2 + + (+8.17137842e+00 + 5.50430905e-03 * T - 1.27450759e-06 * T2 + 1.49909301e-10 * T3 - 7.00635026e-15 * T4 - 3.41941605e+03 * invT) * 0.0221921395441735; // species 25: HCOOH result += y[25] * - (+5.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + + (+6.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - 4.83995400e+04 * invT) * 0.0217273221075502; } @@ -5134,14 +4880,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 26: CH3OCH3 result += y[26] * - (+4.68097447e+00 - 2.69717376e-03 * T + 2.16490917e-05 * T2 - + (+5.68097447e+00 - 2.69717376e-03 * T + 2.16490917e-05 * T2 - 2.01266330e-08 * T3 + 6.54948036e-12 * T4 - 2.39755455e+04 * invT) * 0.0217065705789142; } else { // species 26: CH3OCH3 result += y[26] * - (-1.69184454e-01 + 1.34586631e-02 * T - 4.62915923e-06 * T2 + + (+8.30815546e-01 + 1.34586631e-02 * T - 4.62915923e-06 * T2 + 8.68787697e-10 * T3 - 6.83413568e-14 * T4 - 2.34120975e+04 * invT) * 0.0217065705789142; } @@ -5151,14 +4897,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 27: HOCH2O result += y[27] * - (+3.11183145e+00 + 3.76925348e-03 * T + 1.25779123e-06 * T2 - + (+4.11183145e+00 + 3.76925348e-03 * T + 1.25779123e-06 * T2 - 1.34686501e-09 * T3 + 2.91231774e-13 * T4 - 2.34414546e+04 * invT) * 0.0212616673399528; } else { // species 27: HOCH2O result += y[27] * - (+5.39521515e+00 + 3.71836521e-03 * T - 8.34741180e-07 * T2 + + (+6.39521515e+00 + 3.71836521e-03 * T - 8.34741180e-07 * T2 + 9.62199280e-11 * T3 - 4.43557378e-15 * T4 - 2.47500385e+04 * invT) * 0.0212616673399528; } @@ -5168,14 +4914,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 28: CH3OCO result += y[28] * - (+2.94199159e+00 + 1.21717442e-02 * T - 5.51985200e-06 * T2 + + (+3.94199159e+00 + 1.21717442e-02 * T - 5.51985200e-06 * T2 + 1.14634353e-09 * T3 - 6.63591416e-14 * T4 - 2.14404829e+04 * invT) * 0.0169365219158594; } else { // species 28: CH3OCO result += y[28] * - (+1.20877600e+01 + 2.26772475e-03 * T - 5.50321213e-07 * T2 + + (+1.30877600e+01 + 2.26772475e-03 * T - 5.50321213e-07 * T2 + 6.67993193e-11 * T3 - 3.19153726e-15 * T4 - 2.46616400e+04 * invT) * 0.0169365219158594; } @@ -5185,14 +4931,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 29: CH3OCHO result += y[29] * - (+2.08839783e+00 + 1.01880024e-02 * T - 2.28259013e-06 * T2 - + (+3.08839783e+00 + 1.01880024e-02 * T - 2.28259013e-06 * T2 - 1.82046551e-10 * T3 + 1.12426043e-13 * T4 - 4.41855167e+04 * invT) * 0.0166522347299008; } else { // species 29: CH3OCHO result += y[29] * - (+7.69123518e+00 + 5.77515610e-03 * T - 1.42594162e-06 * T2 + + (+8.69123518e+00 + 5.77515610e-03 * T - 1.42594162e-06 * T2 + 1.75633265e-10 * T3 - 8.48667104e-15 * T4 - 4.64364769e+04 * invT) * 0.0166522347299008; } @@ -5202,14 +4948,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 30: CH3OCH2O result += y[30] * - (+2.25889339e+00 + 1.11073180e-02 * T - 2.59518780e-06 * T2 - + (+3.25889339e+00 + 1.11073180e-02 * T - 2.59518780e-06 * T2 - 6.03710395e-11 * T3 + 9.03828992e-14 * T4 - 1.92377212e+04 * invT) * 0.0163773337700622; } else { // species 30: CH3OCH2O result += y[30] * - (+7.60261845e+00 + 6.78860975e-03 * T - 1.61553867e-06 * T2 + + (+8.60261845e+00 + 6.78860975e-03 * T - 1.61553867e-06 * T2 + 1.94441548e-10 * T3 - 9.25267248e-15 * T4 - 2.13762444e+04 * invT) * 0.0163773337700622; } @@ -5219,14 +4965,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 31: CH3OCH2OH result += y[31] * - (+2.15851876e+00 + 1.22162875e-02 * T - 2.88994928e-06 * T2 - + (+3.15851876e+00 + 1.22162875e-02 * T - 2.88994928e-06 * T2 - 1.48329832e-11 * T3 + 8.72800006e-14 * T4 - 4.54488899e+04 * invT) * 0.0161113617322936; } else { // species 31: CH3OCH2OH result += y[31] * - (+7.70981570e+00 + 7.68011860e-03 * T - 1.80334596e-06 * T2 + + (+8.70981570e+00 + 7.68011860e-03 * T - 1.80334596e-06 * T2 + 2.15143362e-10 * T3 - 1.01763950e-14 * T4 - 4.76607115e+04 * invT) * 0.0161113617322936; } @@ -5236,14 +4982,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 32: OCH2OCHO result += y[32] * - (+4.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - + (+5.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - 4.02242792e+04 * invT) * 0.0133256932691923; } else { // species 32: OCH2OCHO result += y[32] * - (+1.10233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + + (+1.20233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - 4.33647231e+04 * invT) * 0.0133256932691923; } @@ -5253,14 +4999,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 33: HOCH2OCO result += y[33] * - (+5.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - + (+6.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - 4.39526183e+04 * invT) * 0.0133256932691923; } else { // species 33: HOCH2OCO result += y[33] * - (+1.03737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + + (+1.13737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - 4.65575743e+04 * invT) * 0.0133256932691923; } @@ -5270,14 +5016,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 34: CH3OCH2O2 result += y[34] * - (+1.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + + (+2.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - 1.94940940e+04 * invT) * 0.0129770695181614; } else { // species 34: CH3OCH2O2 result += y[34] * - (+1.14249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + + (+1.24249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - 2.29679238e+04 * invT) * 0.0129770695181614; } @@ -5287,14 +5033,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 35: CH2OCH2O2H result += y[35] * - (+1.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + + (+2.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - 1.44293306e+04 * invT) * 0.0129770695181614; } else { // species 35: CH2OCH2O2H result += y[35] * - (+1.41191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + + (+1.51191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - 1.84114867e+04 * invT) * 0.0129770695181614; } @@ -5304,14 +5050,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 36: HO2CH2OCHO result += y[36] * - (+2.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + + (+3.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - 5.80629934e+04 * invT) * 0.0108636610537751; } else { // species 36: HO2CH2OCHO result += y[36] * - (+1.54584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + + (+1.64584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - 6.23959608e+04 * invT) * 0.0108636610537751; } @@ -5321,252 +5067,828 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 37: O2CH2OCH2O2H result += y[37] * - (+9.96405510e-01 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + + (+1.99640551e+00 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - 3.27628742e+04 * invT) * 0.0091695168581567; } else { // species 37: O2CH2OCH2O2H result += y[37] * - (+1.82038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + + (+1.92038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - 3.79207055e+04 * invT) * 0.0091695168581567; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[39]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[39]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 39; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - sbml = result * 8.31446261815324e+07; -} - -// get mixture entropy in mass units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) -{ - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[39]; // temporary storage - amrex::Real x[39]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 39; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (1.008000 * YOW); - x[1] = y[1] / (2.016000 * YOW); - x[2] = y[2] / (14.027000 * YOW); - x[3] = y[3] / (14.027000 * YOW); - x[4] = y[4] / (15.035000 * YOW); - x[5] = y[5] / (15.999000 * YOW); - x[6] = y[6] / (16.043000 * YOW); - x[7] = y[7] / (17.007000 * YOW); - x[8] = y[8] / (18.015000 * YOW); - x[9] = y[9] / (26.038000 * YOW); - x[10] = y[10] / (27.046000 * YOW); - x[11] = y[11] / (28.010000 * YOW); - x[12] = y[12] / (28.054000 * YOW); - x[13] = y[13] / (29.018000 * YOW); - x[14] = y[14] / (29.062000 * YOW); - x[15] = y[15] / (30.026000 * YOW); - x[16] = y[16] / (30.070000 * YOW); - x[17] = y[17] / (31.034000 * YOW); - x[18] = y[18] / (31.034000 * YOW); - x[19] = y[19] / (31.998000 * YOW); - x[20] = y[20] / (33.006000 * YOW); - x[21] = y[21] / (34.014000 * YOW); - x[22] = y[22] / (44.009000 * YOW); - x[23] = y[23] / (44.053000 * YOW); - x[24] = y[24] / (45.061000 * YOW); - x[25] = y[25] / (46.025000 * YOW); - x[26] = y[26] / (46.069000 * YOW); - x[27] = y[27] / (47.033000 * YOW); - x[28] = y[28] / (59.044000 * YOW); - x[29] = y[29] / (60.052000 * YOW); - x[30] = y[30] / (61.060000 * YOW); - x[31] = y[31] / (62.068000 * YOW); - x[32] = y[32] / (75.043000 * YOW); - x[33] = y[33] / (75.043000 * YOW); - x[34] = y[34] / (77.059000 * YOW); - x[35] = y[35] / (77.059000 * YOW); - x[36] = y[36] / (92.050000 * YOW); - x[37] = y[37] / (109.057000 * YOW); - x[38] = y[38] / (28.014000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 39; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); - } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; + ubml = result * RT; } -// get temperature given internal energy in mass units and mass fracs +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; - } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); - } - for (int i = 0; i < maxiter; ++i) { - CKUBMS(t1, y, e1); - CKCVBS(t1, y, cv); - dt = (e - e1) / cv; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; -// get temperature given enthalpy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_HY( - const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real h1, hmin, hmax, cp, t1, dt; - CKHBMS(tmin, y, hmin); - CKHBMS(tmax, y, hmax); - if (h < hmin) { - // Linear Extrapolation below tmin - CKCPBS(tmin, y, cp); - t = tmin - (hmin - h) / cp; - ierr = 1; - return; - } - if (h > hmax) { - // Linear Extrapolation above tmax - CKCPBS(tmax, y, cp); - t = tmax - (hmax - h) / cp; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); - } - for (int i = 0; i < maxiter; ++i) { - CKHBMS(t1, y, h1); - CKCPBS(t1, y, cp); - dt = (h - h1) / cp; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} + // species with no change at a midpoint T + // species 0: H + result += + y[0] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716300e+04 * invT) * + 0.9920634920634921; -// Compute P = rhoRT/W(x) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPX( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& P) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 1.008000; // H - XW += x[1] * 2.016000; // H2 - XW += x[2] * 14.027000; // CH2 - XW += x[3] * 14.027000; // CH2(S) - XW += x[4] * 15.035000; // CH3 - XW += x[5] * 15.999000; // O - XW += x[6] * 16.043000; // CH4 - XW += x[7] * 17.007000; // OH - XW += x[8] * 18.015000; // H2O - XW += x[9] * 26.038000; // C2H2 - XW += x[10] * 27.046000; // C2H3 - XW += x[11] * 28.010000; // CO - XW += x[12] * 28.054000; // C2H4 - XW += x[13] * 29.018000; // HCO - XW += x[14] * 29.062000; // C2H5 - XW += x[15] * 30.026000; // CH2O - XW += x[16] * 30.070000; // C2H6 - XW += x[17] * 31.034000; // CH2OH - XW += x[18] * 31.034000; // CH3O - XW += x[19] * 31.998000; // O2 - XW += x[20] * 33.006000; // HO2 - XW += x[21] * 34.014000; // H2O2 - XW += x[22] * 44.009000; // CO2 - XW += x[23] * 44.053000; // CH3HCO - XW += x[24] * 45.061000; // CH3OCH2 - XW += x[25] * 46.025000; // HCOOH + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + result += + y[1] * + (+2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * + 0.4960317460317460; + // species 2: CH2 + result += + y[2] * + (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * + 0.0712910814857061; + // species 3: CH2(S) + result += + y[3] * + (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * + 0.0712910814857061; + // species 4: CH3 + result += + y[4] * + (+2.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - + 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + 1.64227160e+04 * invT) * + 0.0665114732291320; + // species 5: O + result += + y[5] * + (+1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * + 0.0625039064941559; + // species 6: CH4 + result += + y[6] * + (-2.21258500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + + 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * + 0.0623324814560868; + // species 7: OH + result += + y[7] * + (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.34630913e+03 * invT) * + 0.0587993179279120; + // species 8: H2O + result += + y[8] * + (+2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * + 0.0555092978073827; + // species 9: C2H2 + result += + y[9] * + (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * + 0.0384054074813734; + // species 10: C2H3 + result += + y[10] * + (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * + 0.0369740442209569; + // species 11: CO + result += + y[11] * + (+2.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * + 0.0357015351660121; + // species 12: C2H4 + result += + y[12] * + (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * + 0.0356455407428531; + // species 13: HCO + result += + y[13] * + (+1.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + + 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + 4.15992200e+03 * invT) * + 0.0344613688055690; + // species 14: C2H5 + result += + y[14] * + (+3.30585800e+00 - 2.09168190e-03 * T + 1.65690900e-05 * T2 - + 1.49764685e-08 * T3 + 4.60969560e-12 * T4 + 1.28417140e+04 * invT) * + 0.0344091941366733; + // species 16: C2H6 + result += + y[16] * + (+4.62539000e-01 + 7.74733500e-03 * T + 1.92683567e-06 * T2 - + 3.14458000e-09 * T3 + 9.17253400e-13 * T4 - 1.12391800e+04 * invT) * + 0.0332557366145660; + // species 18: CH3O + result += + y[18] * + (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + 9.78601100e+02 * invT) * + 0.0322227234645872; + // species 19: O2 + result += + y[19] * + (+2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * + 0.0312519532470779; + // species 20: HO2 + result += + y[20] * + (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * + 0.0302975216627280; + // species 21: H2O2 + result += + y[21] * + (+2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * + 0.0293996589639560; + // species 22: CO2 + result += + y[22] * + (+1.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + + 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * + 0.0227226249176305; + // species 23: CH3HCO + result += + y[23] * + (+3.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - + 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * + 0.0226999296302181; + // species 38: N2 + result += + y[38] * + (+2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * + 0.0356964374955379; + } else { + // species 1: H2 + result += + y[1] * + (+1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * + 0.4960317460317460; + // species 2: CH2 + result += + y[2] * + (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * + 0.0712910814857061; + // species 3: CH2(S) + result += + y[3] * + (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * + 0.0712910814857061; + // species 4: CH3 + result += + y[4] * + (+1.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + + 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + 1.65095130e+04 * invT) * + 0.0665114732291320; + // species 5: O + result += + y[5] * + (+1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * + 0.0625039064941559; + // species 6: CH4 + result += + y[6] * + (+6.83479000e-01 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + + 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * + 0.0623324814560868; + // species 7: OH + result += + y[7] * + (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.68362875e+03 * invT) * + 0.0587993179279120; + // species 8: H2O + result += + y[8] * + (+1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * + 0.0555092978073827; + // species 9: C2H2 + result += + y[9] * + (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * + 0.0384054074813734; + // species 10: C2H3 + result += + y[10] * + (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * + 0.0369740442209569; + // species 11: CO + result += + y[11] * + (+2.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * + 0.0357015351660121; + // species 12: C2H4 + result += + y[12] * + (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * + 0.0356455407428531; + // species 13: HCO + result += + y[13] * + (+2.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + + 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + 3.91632400e+03 * invT) * + 0.0344613688055690; + // species 14: C2H5 + result += + y[14] * + (+3.28788140e+00 + 6.21694650e-03 * T - 1.47130397e-06 * T2 + + 1.76635255e-10 * T3 - 8.40702720e-15 * T4 + 1.20564550e+04 * invT) * + 0.0344091941366733; + // species 16: C2H6 + result += + y[16] * + (+3.82593800e+00 + 6.92021500e-03 * T - 1.51908633e-06 * T2 + + 1.68124175e-10 * T3 - 7.19632200e-15 * T4 - 1.27177900e+04 * invT) * + 0.0332557366145660; + // species 18: CH3O + result += + y[18] * + (+2.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832500e+02 * invT) * + 0.0322227234645872; + // species 19: O2 + result += + y[19] * + (+2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * + 0.0312519532470779; + // species 20: HO2 + result += + y[20] * + (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * + 0.0302975216627280; + // species 21: H2O2 + result += + y[21] * + (+3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * + 0.0293996589639560; + // species 22: CO2 + result += + y[22] * + (+3.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + + 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * + 0.0227226249176305; + // species 23: CH3HCO + result += + y[23] * + (+4.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + + 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * + 0.0226999296302181; + // species 38: N2 + result += + y[38] * + (+1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; + } + + // species with midpoint at T=1200 kelvin + if (T < 1200) { + // species 15: CH2O + result += + y[15] * + (+1.69626120e+00 + 2.46307115e-03 * T + 2.76088313e-07 * T2 - + 1.37595490e-10 * T3 - 7.92206520e-14 * T4 - 1.49707930e+04 * invT) * + 0.0333044694598015; + } else { + // species 15: CH2O + result += + y[15] * + (+4.14819050e+00 + 1.43390080e-03 * T - 7.92754433e-08 * T2 - + 4.02782575e-11 * T3 + 5.71334700e-15 * T4 - 1.62301730e+04 * invT) * + 0.0333044694598015; + } + + // species with midpoint at T=750 kelvin + if (T < 750) { + // species 17: CH2OH + result += + y[17] * + (+3.61197920e+00 - 1.56018800e-03 * T + 1.18438933e-05 * T2 - + 1.23448495e-08 * T3 + 4.40544940e-12 * T4 - 3.60407340e+03 * invT) * + 0.0322227234645872; + } else { + // species 17: CH2OH + result += + y[17] * + (+2.74691030e+00 + 4.43230605e-03 * T - 1.41935740e-06 * T2 + + 2.52201000e-10 * T3 - 1.89003122e-14 * T4 - 3.66648240e+03 * invT) * + 0.0322227234645872; + } + + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 24: CH3OCH2 + result += + y[24] * + (+1.91327415e+00 + 1.01682329e-02 * T - 3.19904114e-06 * T2 + + 5.18696313e-10 * T3 - 3.42686724e-14 * T4 - 1.18844240e+03 * invT) * + 0.0221921395441735; + // species 25: HCOOH + result += + y[25] * + (+4.35481850e-01 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + + 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - 4.64616504e+04 * invT) * + 0.0217273221075502; + } else { + // species 24: CH3OCH2 + result += + y[24] * + (+7.17137842e+00 + 5.50430905e-03 * T - 1.27450759e-06 * T2 + + 1.49909301e-10 * T3 - 7.00635026e-15 * T4 - 3.41941605e+03 * invT) * + 0.0221921395441735; + // species 25: HCOOH + result += + y[25] * + (+5.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + + 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - 4.83995400e+04 * invT) * + 0.0217273221075502; + } + + // species with midpoint at T=710 kelvin + if (T < 710) { + // species 26: CH3OCH3 + result += + y[26] * + (+4.68097447e+00 - 2.69717376e-03 * T + 2.16490917e-05 * T2 - + 2.01266330e-08 * T3 + 6.54948036e-12 * T4 - 2.39755455e+04 * invT) * + 0.0217065705789142; + } else { + // species 26: CH3OCH3 + result += + y[26] * + (-1.69184454e-01 + 1.34586631e-02 * T - 4.62915923e-06 * T2 + + 8.68787697e-10 * T3 - 6.83413568e-14 * T4 - 2.34120975e+04 * invT) * + 0.0217065705789142; + } + + // species with midpoint at T=1452 kelvin + if (T < 1452) { + // species 27: HOCH2O + result += + y[27] * + (+3.11183145e+00 + 3.76925348e-03 * T + 1.25779123e-06 * T2 - + 1.34686501e-09 * T3 + 2.91231774e-13 * T4 - 2.34414546e+04 * invT) * + 0.0212616673399528; + } else { + // species 27: HOCH2O + result += + y[27] * + (+5.39521515e+00 + 3.71836521e-03 * T - 8.34741180e-07 * T2 + + 9.62199280e-11 * T3 - 4.43557378e-15 * T4 - 2.47500385e+04 * invT) * + 0.0212616673399528; + } + + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 28: CH3OCO + result += + y[28] * + (+2.94199159e+00 + 1.21717442e-02 * T - 5.51985200e-06 * T2 + + 1.14634353e-09 * T3 - 6.63591416e-14 * T4 - 2.14404829e+04 * invT) * + 0.0169365219158594; + } else { + // species 28: CH3OCO + result += + y[28] * + (+1.20877600e+01 + 2.26772475e-03 * T - 5.50321213e-07 * T2 + + 6.67993193e-11 * T3 - 3.19153726e-15 * T4 - 2.46616400e+04 * invT) * + 0.0169365219158594; + } + + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 29: CH3OCHO + result += + y[29] * + (+2.08839783e+00 + 1.01880024e-02 * T - 2.28259013e-06 * T2 - + 1.82046551e-10 * T3 + 1.12426043e-13 * T4 - 4.41855167e+04 * invT) * + 0.0166522347299008; + } else { + // species 29: CH3OCHO + result += + y[29] * + (+7.69123518e+00 + 5.77515610e-03 * T - 1.42594162e-06 * T2 + + 1.75633265e-10 * T3 - 8.48667104e-15 * T4 - 4.64364769e+04 * invT) * + 0.0166522347299008; + } + + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 30: CH3OCH2O + result += + y[30] * + (+2.25889339e+00 + 1.11073180e-02 * T - 2.59518780e-06 * T2 - + 6.03710395e-11 * T3 + 9.03828992e-14 * T4 - 1.92377212e+04 * invT) * + 0.0163773337700622; + } else { + // species 30: CH3OCH2O + result += + y[30] * + (+7.60261845e+00 + 6.78860975e-03 * T - 1.61553867e-06 * T2 + + 1.94441548e-10 * T3 - 9.25267248e-15 * T4 - 2.13762444e+04 * invT) * + 0.0163773337700622; + } + + // species with midpoint at T=2014 kelvin + if (T < 2014) { + // species 31: CH3OCH2OH + result += + y[31] * + (+2.15851876e+00 + 1.22162875e-02 * T - 2.88994928e-06 * T2 - + 1.48329832e-11 * T3 + 8.72800006e-14 * T4 - 4.54488899e+04 * invT) * + 0.0161113617322936; + } else { + // species 31: CH3OCH2OH + result += + y[31] * + (+7.70981570e+00 + 7.68011860e-03 * T - 1.80334596e-06 * T2 + + 2.15143362e-10 * T3 - 1.01763950e-14 * T4 - 4.76607115e+04 * invT) * + 0.0161113617322936; + } + + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 32: OCH2OCHO + result += + y[32] * + (+4.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - + 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - 4.02242792e+04 * invT) * + 0.0133256932691923; + } else { + // species 32: OCH2OCHO + result += + y[32] * + (+1.10233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + + 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - 4.33647231e+04 * invT) * + 0.0133256932691923; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 33: HOCH2OCO + result += + y[33] * + (+5.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - + 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - 4.39526183e+04 * invT) * + 0.0133256932691923; + } else { + // species 33: HOCH2OCO + result += + y[33] * + (+1.03737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + + 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - 4.65575743e+04 * invT) * + 0.0133256932691923; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 34: CH3OCH2O2 + result += + y[34] * + (+1.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + + 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - 1.94940940e+04 * invT) * + 0.0129770695181614; + } else { + // species 34: CH3OCH2O2 + result += + y[34] * + (+1.14249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + + 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - 2.29679238e+04 * invT) * + 0.0129770695181614; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 35: CH2OCH2O2H + result += + y[35] * + (+1.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + + 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - 1.44293306e+04 * invT) * + 0.0129770695181614; + } else { + // species 35: CH2OCH2O2H + result += + y[35] * + (+1.41191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + + 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - 1.84114867e+04 * invT) * + 0.0129770695181614; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 36: HO2CH2OCHO + result += + y[36] * + (+2.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + + 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - 5.80629934e+04 * invT) * + 0.0108636610537751; + } else { + // species 36: HO2CH2OCHO + result += + y[36] * + (+1.54584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + + 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - 6.23959608e+04 * invT) * + 0.0108636610537751; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 37: O2CH2OCH2O2H + result += + y[37] * + (+9.96405510e-01 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + + 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - 3.27628742e+04 * invT) * + 0.0091695168581567; + } else { + // species 37: O2CH2OCH2O2H + result += + y[37] * + (+1.82038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + + 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - 3.79207055e+04 * invT) * + 0.0091695168581567; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[39]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 39; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[39]; // temporary storage + amrex::Real x[39]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 39; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (1.008000 * YOW); + x[1] = y[1] / (2.016000 * YOW); + x[2] = y[2] / (14.027000 * YOW); + x[3] = y[3] / (14.027000 * YOW); + x[4] = y[4] / (15.035000 * YOW); + x[5] = y[5] / (15.999000 * YOW); + x[6] = y[6] / (16.043000 * YOW); + x[7] = y[7] / (17.007000 * YOW); + x[8] = y[8] / (18.015000 * YOW); + x[9] = y[9] / (26.038000 * YOW); + x[10] = y[10] / (27.046000 * YOW); + x[11] = y[11] / (28.010000 * YOW); + x[12] = y[12] / (28.054000 * YOW); + x[13] = y[13] / (29.018000 * YOW); + x[14] = y[14] / (29.062000 * YOW); + x[15] = y[15] / (30.026000 * YOW); + x[16] = y[16] / (30.070000 * YOW); + x[17] = y[17] / (31.034000 * YOW); + x[18] = y[18] / (31.034000 * YOW); + x[19] = y[19] / (31.998000 * YOW); + x[20] = y[20] / (33.006000 * YOW); + x[21] = y[21] / (34.014000 * YOW); + x[22] = y[22] / (44.009000 * YOW); + x[23] = y[23] / (44.053000 * YOW); + x[24] = y[24] / (45.061000 * YOW); + x[25] = y[25] / (46.025000 * YOW); + x[26] = y[26] / (46.069000 * YOW); + x[27] = y[27] / (47.033000 * YOW); + x[28] = y[28] / (59.044000 * YOW); + x[29] = y[29] / (60.052000 * YOW); + x[30] = y[30] / (61.060000 * YOW); + x[31] = y[31] / (62.068000 * YOW); + x[32] = y[32] / (75.043000 * YOW); + x[33] = y[33] / (75.043000 * YOW); + x[34] = y[34] / (77.059000 * YOW); + x[35] = y[35] / (77.059000 * YOW); + x[36] = y[36] / (92.050000 * YOW); + x[37] = y[37] / (109.057000 * YOW); + x[38] = y[38] / (28.014000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 39; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); + if (h < hmin) { + // Linear Extrapolation below tmin + CKCPBS(tmin, y, cp); + t = tmin - (hmin - h) / cp; + ierr = 1; + return; + } + if (h > hmax) { + // Linear Extrapolation above tmax + CKCPBS(tmax, y, cp); + t = tmax - (hmax - h) / cp; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + } + for (int i = 0; i < maxiter; ++i) { + CKHBMS(t1, y, h1); + CKCPBS(t1, y, cp); + dt = (h - h1) / cp; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// Compute P = rhoRT/W(x) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPX( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& P) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 1.008000; // H + XW += x[1] * 2.016000; // H2 + XW += x[2] * 14.027000; // CH2 + XW += x[3] * 14.027000; // CH2(S) + XW += x[4] * 15.035000; // CH3 + XW += x[5] * 15.999000; // O + XW += x[6] * 16.043000; // CH4 + XW += x[7] * 17.007000; // OH + XW += x[8] * 18.015000; // H2O + XW += x[9] * 26.038000; // C2H2 + XW += x[10] * 27.046000; // C2H3 + XW += x[11] * 28.010000; // CO + XW += x[12] * 28.054000; // C2H4 + XW += x[13] * 29.018000; // HCO + XW += x[14] * 29.062000; // C2H5 + XW += x[15] * 30.026000; // CH2O + XW += x[16] * 30.070000; // C2H6 + XW += x[17] * 31.034000; // CH2OH + XW += x[18] * 31.034000; // CH3O + XW += x[19] * 31.998000; // O2 + XW += x[20] * 33.006000; // HO2 + XW += x[21] * 34.014000; // H2O2 + XW += x[22] * 44.009000; // CO2 + XW += x[23] * 44.053000; // CH3HCO + XW += x[24] * 45.061000; // CH3OCH2 + XW += x[25] * 46.025000; // HCOOH XW += x[26] * 46.069000; // CH3OCH3 XW += x[27] * 47.033000; // HOCH2O XW += x[28] * 59.044000; // CH3OCO @@ -10576,578 +10898,256 @@ productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) wdot[11] += qdot; wdot[20] -= qdot; wdot[21] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 174: HCOOH + O <=> CO + 2 OH - const amrex::Real k_f = - 1770000000000 * exp((-1.9) * logT - (1497.06958076904) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[25]); - const amrex::Real qr = - k_f * exp(-(g_RT[5] - 2.000000 * g_RT[7] - g_RT[11] + g_RT[25])) * - (refCinv) * ((sc[7] * sc[7]) * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[7] += 2.000000 * qdot; - wdot[11] += qdot; - wdot[25] -= qdot; - } -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 39; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 39; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[39]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 39; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 39; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 39; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[39]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - - // Compute conversion, see Eq 10 - for (int id = 0; id < 39; ++id) { - c[id] = x[id] * PORT; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 39; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[39]; // temporary storage - - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 39; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); - } - - // call productionRate - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 39; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[39]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 1.008000; // H - XW += x[1] * 2.016000; // H2 - XW += x[2] * 14.027000; // CH2 - XW += x[3] * 14.027000; // CH2(S) - XW += x[4] * 15.035000; // CH3 - XW += x[5] * 15.999000; // O - XW += x[6] * 16.043000; // CH4 - XW += x[7] * 17.007000; // OH - XW += x[8] * 18.015000; // H2O - XW += x[9] * 26.038000; // C2H2 - XW += x[10] * 27.046000; // C2H3 - XW += x[11] * 28.010000; // CO - XW += x[12] * 28.054000; // C2H4 - XW += x[13] * 29.018000; // HCO - XW += x[14] * 29.062000; // C2H5 - XW += x[15] * 30.026000; // CH2O - XW += x[16] * 30.070000; // C2H6 - XW += x[17] * 31.034000; // CH2OH - XW += x[18] * 31.034000; // CH3O - XW += x[19] * 31.998000; // O2 - XW += x[20] * 33.006000; // HO2 - XW += x[21] * 34.014000; // H2O2 - XW += x[22] * 44.009000; // CO2 - XW += x[23] * 44.053000; // CH3HCO - XW += x[24] * 45.061000; // CH3OCH2 - XW += x[25] * 46.025000; // HCOOH - XW += x[26] * 46.069000; // CH3OCH3 - XW += x[27] * 47.033000; // HOCH2O - XW += x[28] * 59.044000; // CH3OCO - XW += x[29] * 60.052000; // CH3OCHO - XW += x[30] * 61.060000; // CH3OCH2O - XW += x[31] * 62.068000; // CH3OCH2OH - XW += x[32] * 75.043000; // OCH2OCHO - XW += x[33] * 75.043000; // HOCH2OCO - XW += x[34] * 77.059000; // CH3OCH2O2 - XW += x[35] * 77.059000; // CH2OCH2O2H - XW += x[36] * 92.050000; // HO2CH2OCHO - XW += x[37] * 109.057000; // O2CH2OCH2O2H - XW += x[38] * 28.014000; // N2 - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 39; ++id) { - c[id] = x[id] * ROW; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 39; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // H - kcharge[1] = 0; // H2 - kcharge[2] = 0; // CH2 - kcharge[3] = 0; // CH2(S) - kcharge[4] = 0; // CH3 - kcharge[5] = 0; // O - kcharge[6] = 0; // CH4 - kcharge[7] = 0; // OH - kcharge[8] = 0; // H2O - kcharge[9] = 0; // C2H2 - kcharge[10] = 0; // C2H3 - kcharge[11] = 0; // CO - kcharge[12] = 0; // C2H4 - kcharge[13] = 0; // HCO - kcharge[14] = 0; // C2H5 - kcharge[15] = 0; // CH2O - kcharge[16] = 0; // C2H6 - kcharge[17] = 0; // CH2OH - kcharge[18] = 0; // CH3O - kcharge[19] = 0; // O2 - kcharge[20] = 0; // HO2 - kcharge[21] = 0; // H2O2 - kcharge[22] = 0; // CO2 - kcharge[23] = 0; // CH3HCO - kcharge[24] = 0; // CH3OCH2 - kcharge[25] = 0; // HCOOH - kcharge[26] = 0; // CH3OCH3 - kcharge[27] = 0; // HOCH2O - kcharge[28] = 0; // CH3OCO - kcharge[29] = 0; // CH3OCHO - kcharge[30] = 0; // CH3OCH2O - kcharge[31] = 0; // CH3OCH2OH - kcharge[32] = 0; // OCH2OCHO - kcharge[33] = 0; // HOCH2OCO - kcharge[34] = 0; // CH3OCH2O2 - kcharge[35] = 0; // CH2OCH2O2H - kcharge[36] = 0; // HO2CH2OCHO - kcharge[37] = 0; // O2CH2OCH2O2H - kcharge[38] = 0; // N2 + wdot[25] -= qdot; + } + + { + // reaction 174: HCOOH + O <=> CO + 2 OH + const amrex::Real k_f = + 1770000000000 * exp((-1.9) * logT - (1497.06958076904) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[25]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - 2.000000 * g_RT[7] - g_RT[11] + g_RT[25])) * + (refCinv) * ((sc[7] * sc[7]) * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[7] += 2.000000 * qdot; + wdot[11] += qdot; + wdot[25] -= qdot; + } } -// species charge per unit mass +// compute the production rate for each species AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) { - int kchrg[39]; - CKCHRG(kchrg); + // convert to SI + for (int id = 0; id < 39; ++id) { + C[id] *= 1.0e6; + } + + // convert to chemkin units + productionRate(wdot, C, T); + // convert to chemkin units for (int id = 0; id < 39; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +// Returns the molar production rate of species +// Given P, T, and mass fractions AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) { - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with no change at a midpoint T - // species 0: H - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + amrex::Real c[39]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: H2 - species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + - 1.65394880e-12 * T3; - // species 2: CH2 - species[2] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; - // species 3: CH2(S) - species[3] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; - // species 4: CH3 - species[4] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + - 9.86282960e-12 * T3; - // species 5: O - species[5] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + - 1.55627840e-12 * T3; - // species 6: CH4 - species[6] = +1.74766800e-02 - 5.56681800e-05 * T + 9.14912400e-08 * T2 - - 4.89572400e-11 * T3; - // species 7: OH - species[7] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; - // species 8: H2O - species[8] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - - 1.00263520e-11 * T3; - // species 9: C2H2 - species[9] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; - // species 10: C2H3 - species[10] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; - // species 11: CO - species[11] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - - 9.89980400e-12 * T3; - // species 12: C2H4 - species[12] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; - // species 13: HCO - species[13] = +6.19914700e-03 - 1.92461680e-05 * T + 3.26947500e-08 * T2 - - 1.82995400e-11 * T3; - // species 14: C2H5 - species[14] = -4.18336380e-03 + 9.94145400e-05 * T - 1.79717622e-07 * T2 + - 9.21939120e-11 * T3; - // species 16: C2H6 - species[16] = +1.54946700e-02 + 1.15610140e-05 * T - 3.77349600e-08 * T2 + - 1.83450680e-11 * T3; - // species 18: CH3O - species[18] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + - 8.30244400e-12 * T3; - // species 19: O2 - species[19] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - - 3.50742160e-12 * T3; - // species 20: HO2 - species[20] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 21: H2O2 - species[21] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + - 9.88606000e-12 * T3; - // species 22: CO2 - species[22] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - - 8.46912000e-12 * T3; - // species 23: CH3HCO - species[23] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + - 8.77244480e-11 * T3; - // species 38: N2 - species[38] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - } else { - // species 1: H2 - species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + - 6.33100800e-15 * T3; - // species 2: CH2 - species[2] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; - // species 3: CH2(S) - species[3] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; - // species 4: CH3 - species[4] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - - 7.16696640e-14 * T3; - // species 5: O - species[5] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - - 1.74722080e-15 * T3; - // species 6: CH4 - species[6] = +1.02372400e-02 - 7.75025800e-06 * T + 2.03567550e-09 * T2 - - 1.80136920e-13 * T3; - // species 7: OH - species[7] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; - // species 8: H2O - species[8] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - - 2.55664720e-14 * T3; - // species 9: C2H2 - species[9] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; - // species 10: C2H3 - species[10] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; - // species 11: CO - species[11] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - - 2.76438080e-14 * T3; - // species 12: C2H4 - species[12] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; - // species 13: HCO - species[13] = +3.34557300e-03 - 2.67001200e-06 * T + 7.41171900e-10 * T2 - - 6.85540400e-14 * T3; - // species 14: C2H5 - species[14] = +1.24338930e-02 - 8.82782380e-06 * T + 2.11962306e-09 * T2 - - 1.68140544e-13 * T3; - // species 16: C2H6 - species[16] = +1.38404300e-02 - 9.11451800e-06 * T + 2.01749010e-09 * T2 - - 1.43926440e-13 * T3; - // species 18: CH3O - species[18] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - - 8.45046400e-14 * T3; - // species 19: O2 - species[19] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - - 4.54574000e-15 * T3; - // species 20: HO2 - species[20] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 21: H2O2 - species[21] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - - 5.72661600e-14 * T3; - // species 22: CO2 - species[22] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - - 6.67613200e-14 * T3; - // species 23: CH3HCO - species[23] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - - 1.63939452e-13 * T3; - // species 38: N2 - species[38] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; + // Compute inverse of mean molecular wt first + for (int i = 0; i < 39; i++) { + YOW += y[i] * imw(i); } - - // species with midpoint at T=1200 kelvin - if (T < 1200) { - // species 15: CH2O - species[15] = +4.92614230e-03 + 1.65652988e-06 * T - 1.65114588e-09 * T2 - - 1.58441304e-12 * T3; - } else { - // species 15: CH2O - species[15] = +2.86780160e-03 - 4.75652660e-07 * T - 4.83339090e-10 * T2 + - 1.14266940e-13 * T3; + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 39; i++) { + c[i] = PWORT * y[i] * imw(i); } - // species with midpoint at T=750 kelvin - if (T < 750) { - // species 17: CH2OH - species[17] = -3.12037600e-03 + 7.10633600e-05 * T - 1.48138194e-07 * T2 + - 8.81089880e-11 * T3; - } else { - // species 17: CH2OH - species[17] = +8.86461210e-03 - 8.51614440e-06 * T + 3.02641200e-09 * T2 - - 3.78006244e-13 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 39; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 24: CH3OCH2 - species[24] = +2.03364659e-02 - 1.91942468e-05 * T + 6.22435575e-09 * T2 - - 6.85373448e-13 * T3; - // species 25: HCOOH - species[25] = +1.63363016e-02 - 2.12514842e-05 * T + 9.96398931e-09 * T2 - - 1.60870441e-12 * T3; - } else { - // species 24: CH3OCH2 - species[24] = +1.10086181e-02 - 7.64704554e-06 * T + 1.79891161e-09 * T2 - - 1.40127005e-13 * T3; - // species 25: HCOOH - species[25] = +5.14289368e-03 - 3.64477026e-06 * T + 8.69157489e-10 * T2 - - 6.83568796e-14 * T3; +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[39]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units + + // Compute conversion, see Eq 10 + for (int id = 0; id < 39; ++id) { + c[id] = x[id] * PORT; } - // species with midpoint at T=710 kelvin - if (T < 710) { - // species 26: CH3OCH3 - species[26] = -5.39434751e-03 + 1.29894550e-04 * T - 2.41519595e-07 * T2 + - 1.30989607e-10 * T3; - } else { - // species 26: CH3OCH3 - species[26] = +2.69173263e-02 - 2.77749554e-05 * T + 1.04254524e-08 * T2 - - 1.36682714e-12 * T3; - } + // convert to chemkin units + productionRate(wdot, c, T); - // species with midpoint at T=1452 kelvin - if (T < 1452) { - // species 27: HOCH2O - species[27] = +7.53850697e-03 + 7.54674740e-06 * T - 1.61623802e-08 * T2 + - 5.82463548e-12 * T3; - } else { - // species 27: HOCH2O - species[27] = +7.43673043e-03 - 5.00844708e-06 * T + 1.15463914e-09 * T2 - - 8.87114756e-14 * T3; + // convert to chemkin units + for (int id = 0; id < 39; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 28: CH3OCO - species[28] = +2.43434884e-02 - 3.31191120e-05 * T + 1.37561223e-08 * T2 - - 1.32718283e-12 * T3; - } else { - // species 28: CH3OCO - species[28] = +4.53544950e-03 - 3.30192728e-06 * T + 8.01591831e-10 * T2 - - 6.38307452e-14 * T3; - } +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[39]; // temporary storage - // species with midpoint at T=1686 kelvin - if (T < 1686) { - // species 29: CH3OCHO - species[29] = +2.03760048e-02 - 1.36955408e-05 * T - 2.18455861e-09 * T2 + - 2.24852086e-12 * T3; - } else { - // species 29: CH3OCHO - species[29] = +1.15503122e-02 - 8.55564972e-06 * T + 2.10759918e-09 * T2 - - 1.69733421e-13 * T3; + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 39; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); } - // species with midpoint at T=2012 kelvin - if (T < 2012) { - // species 30: CH3OCH2O - species[30] = +2.22146359e-02 - 1.55711268e-05 * T - 7.24452474e-10 * T2 + - 1.80765798e-12 * T3; - } else { - // species 30: CH3OCH2O - species[30] = +1.35772195e-02 - 9.69323204e-06 * T + 2.33329858e-09 * T2 - - 1.85053450e-13 * T3; - } + // call productionRate + productionRate(wdot, c, T); - // species with midpoint at T=2014 kelvin - if (T < 2014) { - // species 31: CH3OCH2OH - species[31] = +2.44325751e-02 - 1.73396957e-05 * T - 1.77995798e-10 * T2 + - 1.74560001e-12 * T3; - } else { - // species 31: CH3OCH2OH - species[31] = +1.53602372e-02 - 1.08200758e-05 * T + 2.58172034e-09 * T2 - - 2.03527901e-13 * T3; + // convert to chemkin units + for (int id = 0; id < 39; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 32: OCH2OCHO - species[32] = +1.58839723e-02 + 7.07081094e-07 * T - 1.83137077e-08 * T2 + - 7.78647204e-12 * T3; - } else { - // species 32: OCH2OCHO - species[32] = +8.11262659e-03 - 5.82712924e-06 * T + 1.40202115e-09 * T2 - - 1.10950210e-13 * T3; - } +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[39]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 1.008000; // H + XW += x[1] * 2.016000; // H2 + XW += x[2] * 14.027000; // CH2 + XW += x[3] * 14.027000; // CH2(S) + XW += x[4] * 15.035000; // CH3 + XW += x[5] * 15.999000; // O + XW += x[6] * 16.043000; // CH4 + XW += x[7] * 17.007000; // OH + XW += x[8] * 18.015000; // H2O + XW += x[9] * 26.038000; // C2H2 + XW += x[10] * 27.046000; // C2H3 + XW += x[11] * 28.010000; // CO + XW += x[12] * 28.054000; // C2H4 + XW += x[13] * 29.018000; // HCO + XW += x[14] * 29.062000; // C2H5 + XW += x[15] * 30.026000; // CH2O + XW += x[16] * 30.070000; // C2H6 + XW += x[17] * 31.034000; // CH2OH + XW += x[18] * 31.034000; // CH3O + XW += x[19] * 31.998000; // O2 + XW += x[20] * 33.006000; // HO2 + XW += x[21] * 34.014000; // H2O2 + XW += x[22] * 44.009000; // CO2 + XW += x[23] * 44.053000; // CH3HCO + XW += x[24] * 45.061000; // CH3OCH2 + XW += x[25] * 46.025000; // HCOOH + XW += x[26] * 46.069000; // CH3OCH3 + XW += x[27] * 47.033000; // HOCH2O + XW += x[28] * 59.044000; // CH3OCO + XW += x[29] * 60.052000; // CH3OCHO + XW += x[30] * 61.060000; // CH3OCH2O + XW += x[31] * 62.068000; // CH3OCH2OH + XW += x[32] * 75.043000; // OCH2OCHO + XW += x[33] * 75.043000; // HOCH2OCO + XW += x[34] * 77.059000; // CH3OCH2O2 + XW += x[35] * 77.059000; // CH2OCH2O2H + XW += x[36] * 92.050000; // HO2CH2OCHO + XW += x[37] * 109.057000; // O2CH2OCH2O2H + XW += x[38] * 28.014000; // N2 + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 33: HOCH2OCO - species[33] = +1.28768359e-02 + 4.08838836e-06 * T - 1.83046476e-08 * T2 + - 7.19282236e-12 * T3; - } else { - // species 33: HOCH2OCO - species[33] = +8.17663898e-03 - 5.84068042e-06 * T + 1.40008685e-09 * T2 - - 1.10510729e-13 * T3; + // Compute conversion, see Eq 11 + for (int id = 0; id < 39; ++id) { + c[id] = x[id] * ROW; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 34: CH3OCH2O2 - species[34] = +3.68877454e-02 - 5.65123110e-05 * T + 3.47191599e-08 * T2 - - 7.88521880e-12 * T3; - } else { - // species 34: CH3OCH2O2 - species[34] = +1.18705986e-02 - 8.15813064e-06 * T + 1.90593243e-09 * T2 - - 1.47771147e-13 * T3; - } + // convert to chemkin units + productionRate(wdot, c, T); - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 35: CH2OCH2O2H - species[35] = +4.24128290e-02 - 7.46812772e-05 * T + 4.99917999e-08 * T2 - - 1.18577325e-11 * T3; - } else { - // species 35: CH2OCH2O2H - species[35] = +9.23718883e-03 - 6.38255010e-06 * T + 1.49734403e-09 * T2 - - 1.16464995e-13 * T3; + // convert to chemkin units + for (int id = 0; id < 39; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 36: HO2CH2OCHO - species[36] = +4.02952392e-02 - 6.60218592e-05 * T + 4.03080351e-08 * T2 - - 8.74406320e-12 * T3; - } else { - // species 36: HO2CH2OCHO - species[36] = +8.52683511e-03 - 6.08227000e-06 * T + 1.45679072e-09 * T2 - - 1.14926534e-13 * T3; - } +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // H + kcharge[1] = 0; // H2 + kcharge[2] = 0; // CH2 + kcharge[3] = 0; // CH2(S) + kcharge[4] = 0; // CH3 + kcharge[5] = 0; // O + kcharge[6] = 0; // CH4 + kcharge[7] = 0; // OH + kcharge[8] = 0; // H2O + kcharge[9] = 0; // C2H2 + kcharge[10] = 0; // C2H3 + kcharge[11] = 0; // CO + kcharge[12] = 0; // C2H4 + kcharge[13] = 0; // HCO + kcharge[14] = 0; // C2H5 + kcharge[15] = 0; // CH2O + kcharge[16] = 0; // C2H6 + kcharge[17] = 0; // CH2OH + kcharge[18] = 0; // CH3O + kcharge[19] = 0; // O2 + kcharge[20] = 0; // HO2 + kcharge[21] = 0; // H2O2 + kcharge[22] = 0; // CO2 + kcharge[23] = 0; // CH3HCO + kcharge[24] = 0; // CH3OCH2 + kcharge[25] = 0; // HCOOH + kcharge[26] = 0; // CH3OCH3 + kcharge[27] = 0; // HOCH2O + kcharge[28] = 0; // CH3OCO + kcharge[29] = 0; // CH3OCHO + kcharge[30] = 0; // CH3OCH2O + kcharge[31] = 0; // CH3OCH2OH + kcharge[32] = 0; // OCH2OCHO + kcharge[33] = 0; // HOCH2OCO + kcharge[34] = 0; // CH3OCH2O2 + kcharge[35] = 0; // CH2OCH2O2H + kcharge[36] = 0; // HO2CH2OCHO + kcharge[37] = 0; // O2CH2OCH2O2H + kcharge[38] = 0; // N2 +} - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 37: O2CH2OCH2O2H - species[37] = +5.83226232e-02 - 1.10651956e-04 * T + 7.79431620e-08 * T2 - - 1.90856402e-11 * T3; - } else { - // species 37: O2CH2OCH2O2H - species[37] = +1.04394841e-02 - 7.21165878e-06 * T + 1.69137853e-09 * T2 - - 1.31522886e-13 * T3; +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ + + int kchrg[39]; + CKCHRG(kchrg); + + for (int id = 0; id < 39; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/LuEthylene/mechanism.H b/Support/Mechanism/Models/LuEthylene/mechanism.H index e392c973f..c76e26453 100644 --- a/Support/Mechanism/Models/LuEthylene/mechanism.H +++ b/Support/Mechanism/Models/LuEthylene/mechanism.H @@ -2243,6 +2243,212 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: H2 + species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 1: H + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; + // species 2: O + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 3: O2 + species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 4: OH + species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + + 5.45645880e-12 * T3; + // species 5: H2O + species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 6: HO2 + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 7: H2O2 + species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; + // species 8: CH + species[8] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - + 5.62436268e-12 * T3; + // species 9: CH2 + species[9] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; + // species 10: CH2* + species[10] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; + // species 11: CH3 + species[11] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; + // species 12: CH4 + species[12] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; + // species 13: CO + species[13] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 14: CO2 + species[14] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + // species 15: HCO + species[15] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; + // species 16: CH2O + species[16] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; + // species 17: CH3O + species[17] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + + 8.30244000e-12 * T3; + // species 18: C2H2 + species[18] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; + // species 19: H2CC + species[19] = +6.97647910e-03 - 4.77104880e-06 * T - 3.63132960e-09 * T2 + + 3.92758180e-12 * T3; + // species 20: C2H3 + species[20] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; + // species 21: C2H4 + species[21] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; + // species 22: C2H5 + species[22] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; + // species 23: C2H6 + species[23] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; + // species 24: HCCO + species[24] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - + 2.02659244e-11 * T3; + // species 25: CH2CO + species[25] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - + 8.05830460e-12 * T3; + // species 26: CH2CHO + species[26] = +1.07385740e-02 + 3.78298500e-06 * T + 2.14757493e-08 * T2 + + 1.14695404e-11 * T3; + // species 27: CH3CHO + species[27] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + + 8.77244480e-11 * T3; + // species 28: aC3H5 + species[28] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + + 6.33862840e-11 * T3; + // species 29: C3H6 + species[29] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + + 2.86325840e-11 * T3; + // species 30: nC3H7 + species[30] = +2.60089730e-02 + 4.70850320e-06 * T - 5.87853960e-08 * T2 + + 3.74880828e-11 * T3; + // species 31: N2 + species[31] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + } else { + // species 0: H2 + species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + // species 1: H + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 2: O + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; + // species 3: O2 + species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 4: OH + species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + + 4.69649504e-14 * T3; + // species 5: H2O + species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 6: HO2 + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 7: H2O2 + species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; + // species 8: CH + species[8] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + + 7.04317532e-14 * T3; + // species 9: CH2 + species[9] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; + // species 10: CH2* + species[10] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; + // species 11: CH3 + species[11] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; + // species 12: CH4 + species[12] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; + // species 13: CO + species[13] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 14: CO2 + species[14] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + // species 15: HCO + species[15] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; + // species 16: CH2O + species[16] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; + // species 17: CH3O + species[17] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - + 8.45046400e-14 * T3; + // species 18: C2H2 + species[18] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; + // species 19: H2CC + species[19] = +4.75628040e-03 - 3.26020180e-06 * T + 7.63884180e-10 * T2 - + 5.95455160e-14 * T3; + // species 20: C2H3 + species[20] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; + // species 21: C2H4 + species[21] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; + // species 22: C2H5 + species[22] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; + // species 23: C2H6 + species[23] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; + // species 24: HCCO + species[24] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - + 7.76313280e-14 * T3; + // species 25: CH2CO + species[25] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - + 3.17935280e-13 * T3; + // species 26: CH2CHO + species[26] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - + 8.70406840e-14 * T3; + // species 27: CH3CHO + species[27] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - + 1.63939452e-13 * T3; + // species 28: aC3H5 + species[28] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - + 3.61455548e-13 * T3; + // species 29: C3H6 + species[29] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - + 1.50648160e-13 * T3; + // species 30: nC3H7 + species[30] = +1.60314850e-02 - 1.05440476e-05 * T + 2.27665056e-09 * T2 - + 1.55450876e-13 * T3; + // species 31: N2 + species[31] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -10116,212 +10322,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: H2 - species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 3: O2 - species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 4: OH - species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + - 5.45645880e-12 * T3; - // species 5: H2O - species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 7: H2O2 - species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; - // species 8: CH - species[8] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - - 5.62436268e-12 * T3; - // species 9: CH2 - species[9] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; - // species 10: CH2* - species[10] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; - // species 11: CH3 - species[11] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; - // species 12: CH4 - species[12] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 13: CO - species[13] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 14: CO2 - species[14] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 15: HCO - species[15] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; - // species 16: CH2O - species[16] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 17: CH3O - species[17] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + - 8.30244000e-12 * T3; - // species 18: C2H2 - species[18] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; - // species 19: H2CC - species[19] = +6.97647910e-03 - 4.77104880e-06 * T - 3.63132960e-09 * T2 + - 3.92758180e-12 * T3; - // species 20: C2H3 - species[20] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; - // species 21: C2H4 - species[21] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; - // species 22: C2H5 - species[22] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; - // species 23: C2H6 - species[23] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; - // species 24: HCCO - species[24] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - - 2.02659244e-11 * T3; - // species 25: CH2CO - species[25] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - - 8.05830460e-12 * T3; - // species 26: CH2CHO - species[26] = +1.07385740e-02 + 3.78298500e-06 * T + 2.14757493e-08 * T2 + - 1.14695404e-11 * T3; - // species 27: CH3CHO - species[27] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + - 8.77244480e-11 * T3; - // species 28: aC3H5 - species[28] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + - 6.33862840e-11 * T3; - // species 29: C3H6 - species[29] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + - 2.86325840e-11 * T3; - // species 30: nC3H7 - species[30] = +2.60089730e-02 + 4.70850320e-06 * T - 5.87853960e-08 * T2 + - 3.74880828e-11 * T3; - // species 31: N2 - species[31] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 0: H2 - species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 3: O2 - species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 4: OH - species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + - 4.69649504e-14 * T3; - // species 5: H2O - species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 7: H2O2 - species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; - // species 8: CH - species[8] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + - 7.04317532e-14 * T3; - // species 9: CH2 - species[9] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; - // species 10: CH2* - species[10] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; - // species 11: CH3 - species[11] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; - // species 12: CH4 - species[12] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 13: CO - species[13] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 14: CO2 - species[14] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 15: HCO - species[15] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; - // species 16: CH2O - species[16] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 17: CH3O - species[17] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - - 8.45046400e-14 * T3; - // species 18: C2H2 - species[18] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; - // species 19: H2CC - species[19] = +4.75628040e-03 - 3.26020180e-06 * T + 7.63884180e-10 * T2 - - 5.95455160e-14 * T3; - // species 20: C2H3 - species[20] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; - // species 21: C2H4 - species[21] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; - // species 22: C2H5 - species[22] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; - // species 23: C2H6 - species[23] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; - // species 24: HCCO - species[24] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - - 7.76313280e-14 * T3; - // species 25: CH2CO - species[25] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - - 3.17935280e-13 * T3; - // species 26: CH2CHO - species[26] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - - 8.70406840e-14 * T3; - // species 27: CH3CHO - species[27] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - - 1.63939452e-13 * T3; - // species 28: aC3H5 - species[28] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - - 3.61455548e-13 * T3; - // species 29: C3H6 - species[29] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - - 1.50648160e-13 * T3; - // species 30: nC3H7 - species[30] = +1.60314850e-02 - 1.05440476e-05 * T + 2.27665056e-09 * T2 - - 1.55450876e-13 * T3; - // species 31: N2 - species[31] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/LuEthylene_qss/mechanism.H b/Support/Mechanism/Models/LuEthylene_qss/mechanism.H index 1dec885e4..1c9869ab1 100644 --- a/Support/Mechanism/Models/LuEthylene_qss/mechanism.H +++ b/Support/Mechanism/Models/LuEthylene_qss/mechanism.H @@ -1823,6 +1823,152 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: H2 + species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 1: H + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; + // species 2: O + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 3: O2 + species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 4: OH + species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + + 5.45645880e-12 * T3; + // species 5: H2O + species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 6: HO2 + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 7: H2O2 + species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; + // species 8: CH3 + species[8] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; + // species 9: CH4 + species[9] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; + // species 10: CO + species[10] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 11: CO2 + species[11] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + // species 12: CH2O + species[12] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; + // species 13: C2H2 + species[13] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; + // species 14: C2H4 + species[14] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; + // species 15: C2H6 + species[15] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; + // species 16: HCCO + species[16] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - + 2.02659244e-11 * T3; + // species 17: CH2CO + species[17] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - + 8.05830460e-12 * T3; + // species 18: CH3CHO + species[18] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + + 8.77244480e-11 * T3; + // species 19: aC3H5 + species[19] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + + 6.33862840e-11 * T3; + // species 20: C3H6 + species[20] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + + 2.86325840e-11 * T3; + // species 21: N2 + species[21] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + } else { + // species 0: H2 + species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + // species 1: H + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 2: O + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; + // species 3: O2 + species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 4: OH + species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + + 4.69649504e-14 * T3; + // species 5: H2O + species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 6: HO2 + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 7: H2O2 + species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; + // species 8: CH3 + species[8] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; + // species 9: CH4 + species[9] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; + // species 10: CO + species[10] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 11: CO2 + species[11] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + // species 12: CH2O + species[12] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; + // species 13: C2H2 + species[13] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; + // species 14: C2H4 + species[14] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; + // species 15: C2H6 + species[15] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; + // species 16: HCCO + species[16] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - + 7.76313280e-14 * T3; + // species 17: CH2CO + species[17] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - + 3.17935280e-13 * T3; + // species 18: CH3CHO + species[18] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - + 1.63939452e-13 * T3; + // species 19: aC3H5 + species[19] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - + 3.61455548e-13 * T3; + // species 20: C3H6 + species[20] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - + 1.50648160e-13 * T3; + // species 21: N2 + species[21] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -13948,152 +14094,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: H2 - species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 3: O2 - species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 4: OH - species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + - 5.45645880e-12 * T3; - // species 5: H2O - species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 7: H2O2 - species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; - // species 8: CH3 - species[8] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; - // species 9: CH4 - species[9] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 10: CO - species[10] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 11: CO2 - species[11] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 12: CH2O - species[12] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 13: C2H2 - species[13] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; - // species 14: C2H4 - species[14] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; - // species 15: C2H6 - species[15] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; - // species 16: HCCO - species[16] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - - 2.02659244e-11 * T3; - // species 17: CH2CO - species[17] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - - 8.05830460e-12 * T3; - // species 18: CH3CHO - species[18] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + - 8.77244480e-11 * T3; - // species 19: aC3H5 - species[19] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + - 6.33862840e-11 * T3; - // species 20: C3H6 - species[20] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + - 2.86325840e-11 * T3; - // species 21: N2 - species[21] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 0: H2 - species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 3: O2 - species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 4: OH - species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + - 4.69649504e-14 * T3; - // species 5: H2O - species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 7: H2O2 - species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; - // species 8: CH3 - species[8] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; - // species 9: CH4 - species[9] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 10: CO - species[10] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 11: CO2 - species[11] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 12: CH2O - species[12] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 13: C2H2 - species[13] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; - // species 14: C2H4 - species[14] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; - // species 15: C2H6 - species[15] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; - // species 16: HCCO - species[16] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - - 7.76313280e-14 * T3; - // species 17: CH2CO - species[17] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - - 3.17935280e-13 * T3; - // species 18: CH3CHO - species[18] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - - 1.63939452e-13 * T3; - // species 19: aC3H5 - species[19] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - - 3.61455548e-13 * T3; - // species 20: C3H6 - species[20] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - - 1.50648160e-13 * T3; - // species 21: N2 - species[21] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/NUIGalway/mechanism.H b/Support/Mechanism/Models/NUIGalway/mechanism.H index 6c56272a8..37d3c640a 100644 --- a/Support/Mechanism/Models/NUIGalway/mechanism.H +++ b/Support/Mechanism/Models/NUIGalway/mechanism.H @@ -9194,1460 +9194,972 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[118]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 118; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; // species with no change at a midpoint T // species 0: H - result += y[0] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; + species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species 116: AR - result += y[116] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0250312891113892; + species[116] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H2 - result += y[1] * - (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - - 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * - 0.4960317460317460; + species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + + 1.65394880e-12 * T3; // species 2: C - result += y[2] * - (+2.49858500e+00 + 8.08577700e-05 * T - 2.69769700e-07 * T2 + - 3.04072900e-10 * T3 - 1.10665200e-13 * T4) * - 0.0832570144034635; + species[2] = +8.08577700e-05 - 5.39539400e-07 * T + 9.12218700e-10 * T2 - + 4.42660800e-13 * T3; // species 4: C3H2 - result += y[4] * - (+3.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + - 4.26801900e-08 * T3 - 1.48215200e-11 * T4) * - 0.0262818996557071; + species[4] = +2.48257200e-02 - 9.18327400e-05 * T + 1.28040570e-07 * T2 - + 5.92860800e-11 * T3; // species 5: O - result += y[5] * - (+2.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - - 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * - 0.0625039064941559; + species[5] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + + 1.55627840e-12 * T3; // species 6: CH - result += y[6] * - (+3.20020200e+00 + 2.07287600e-03 * T - 5.13443100e-06 * T2 + - 5.73389000e-09 * T3 - 1.95553300e-12 * T4) * - 0.0768108149627468; + species[6] = +2.07287600e-03 - 1.02688620e-05 * T + 1.72016700e-08 * T2 - + 7.82213200e-12 * T3; // species 9: O2 - result += y[9] * - (+3.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + - 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * - 0.0312519532470779; + species[9] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - + 3.50742160e-12 * T3; // species 14: C2H5 - result += y[14] * - (+2.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + - 9.33870300e-10 * T3 - 3.92777300e-12 * T4) * - 0.0344091941366733; + species[14] = +8.71913300e-03 + 8.83967800e-06 * T + 2.80161090e-09 * T2 - + 1.57110920e-11 * T3; // species 17: H2O - result += y[17] * - (+3.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + - 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * - 0.0555092978073827; + species[17] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - + 1.00263520e-11 * T3; // species 18: C2H4 - result += y[18] * - (-8.61488000e-01 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + - 2.78515200e-08 * T3 - 9.73787900e-12 * T4) * - 0.0356455407428531; + species[18] = +2.79616300e-02 - 6.77735400e-05 * T + 8.35545600e-08 * T2 - + 3.89515160e-11 * T3; // species 21: C2H3 - result += y[21] * - (+2.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - - 1.32164200e-09 * T3 - 1.18478400e-12 * T4) * - 0.0369740442209569; + species[21] = +7.37147600e-03 + 4.21974600e-06 * T - 3.96492600e-09 * T2 - + 4.73913600e-12 * T3; // species 24: HO2 - result += y[24] * - (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * - 0.0302975216627280; + species[24] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; // species 25: C2H2 - result += y[25] * - (+2.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + - 9.07899200e-09 * T3 - 1.91274600e-12 * T4) * - 0.0384054074813734; + species[25] = +1.51904500e-02 - 3.23263800e-05 * T + 2.72369760e-08 * T2 - + 7.65098400e-12 * T3; // species 28: H2O2 - result += y[28] * - (+3.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - - 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * - 0.0293996589639560; + species[28] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + + 9.88606000e-12 * T3; // species 29: C2H - result += y[29] * - (+2.73770400e+00 + 8.04844600e-03 * T - 9.24431000e-06 * T2 + - 6.52525900e-09 * T3 - 1.93958000e-12 * T4) * - 0.0399520575309628; + species[29] = +8.04844600e-03 - 1.84886200e-05 * T + 1.95757770e-08 * T2 - + 7.75832000e-12 * T3; // species 32: CH3CHO - result += y[32] * - (+2.50569500e+00 + 1.33699100e-02 * T + 4.67195300e-06 * T2 - - 1.12814000e-08 * T3 + 4.26356600e-12 * T4) * - 0.0226999296302181; + species[32] = +1.33699100e-02 + 9.34390600e-06 * T - 3.38442000e-08 * T2 + + 1.70542640e-11 * T3; // species 35: CO - result += y[35] * - (+3.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + - 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * - 0.0357015351660121; + species[35] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - + 9.89980400e-12 * T3; // species 36: CH3CO - result += y[36] * - (+3.12527800e+00 + 9.77822000e-03 * T + 4.52144800e-06 * T2 - - 9.00946200e-09 * T3 + 3.19371800e-12 * T4) * - 0.0232315019165989; + species[36] = +9.77822000e-03 + 9.04289600e-06 * T - 2.70283860e-08 * T2 + + 1.27748720e-11 * T3; // species 39: CO2 - result += y[39] * - (+2.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + - 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * - 0.0227226249176305; + species[39] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - + 8.46912000e-12 * T3; // species 40: CH2CHO - result += y[40] * - (+3.40906200e+00 + 1.07385700e-02 * T + 1.89149200e-06 * T2 - - 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * - 0.0232315019165989; + species[40] = +1.07385700e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + + 1.14695400e-11 * T3; // species 43: CH2O - result += y[43] * - (+1.65273100e+00 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + - 2.05003100e-08 * T3 - 8.41323700e-12 * T4) * - 0.0333044694598015; + species[43] = +1.26314400e-02 - 3.77633600e-05 * T + 6.15009300e-08 * T2 - + 3.36529480e-11 * T3; // species 44: CH2CO - result += y[44] * - (+2.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - - 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * - 0.0237885672145967; + species[44] = +1.21187100e-02 - 4.69009200e-06 * T - 1.94000550e-08 * T2 + + 1.56225960e-11 * T3; // species 47: HCO - result += y[47] * - (+2.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + - 1.08982500e-08 * T3 - 4.57488500e-12 * T4) * - 0.0344613688055690; + species[47] = +6.19914700e-03 - 1.92461680e-05 * T + 3.26947500e-08 * T2 - + 1.82995400e-11 * T3; // species 48: HCCO - result += y[48] * - (+5.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - - 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * - 0.0243730044602598; + species[48] = +4.45347800e-03 + 4.53656600e-07 * T - 4.44628500e-09 * T2 + + 9.00296800e-13 * T3; // species 52: HCCOH - result += y[52] * - (+3.89946500e+00 + 9.70107500e-03 * T - 3.11930900e-07 * T2 - - 5.53773200e-09 * T3 + 2.46573200e-12 * T4) * - 0.0237885672145967; + species[52] = +9.70107500e-03 - 6.23861800e-07 * T - 1.66131960e-08 * T2 + + 9.86292800e-12 * T3; // species 82: CH3OH - result += y[82] * - (+2.66011500e+00 + 7.34150800e-03 * T + 7.17005100e-06 * T2 - - 8.79319400e-09 * T3 + 2.39057000e-12 * T4) * - 0.0312090381374446; + species[82] = +7.34150800e-03 + 1.43401020e-05 * T - 2.63795820e-08 * T2 + + 9.56228000e-12 * T3; // species 86: CH2OH - result += y[86] * - (+2.86262800e+00 + 1.00152700e-02 * T - 5.28543600e-07 * T2 - - 5.13854000e-09 * T3 + 2.24604100e-12 * T4) * - 0.0322227234645872; + species[86] = +1.00152700e-02 - 1.05708720e-06 * T - 1.54156200e-08 * T2 + + 8.98416400e-12 * T3; // species 90: CH3O - result += y[90] * - (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - - 7.37763600e-09 * T3 + 2.07561100e-12 * T4) * - 0.0322227234645872; + species[90] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + + 8.30244400e-12 * T3; // species 102: CH4 - result += y[102] * - (+7.78741500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + - 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * - 0.0623324814560868; + species[102] = +1.74766800e-02 - 5.56681800e-05 * T + 9.14912400e-08 * T2 - + 4.89572400e-11 * T3; // species 106: CH3 - result += y[106] * - (+2.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + - 1.62182900e-08 * T3 - 5.86495300e-12 * T4) * - 0.0665114732291320; + species[106] = +1.11241000e-02 - 3.36044000e-05 * T + 4.86548700e-08 * T2 - + 2.34598120e-11 * T3; // species 109: CH2 - result += y[109] * - (+3.76223700e+00 + 1.15981900e-03 * T + 2.48958500e-07 * T2 + - 8.80083600e-10 * T3 - 7.33243500e-13 * T4) * - 0.0712910814857061; + species[109] = +1.15981900e-03 + 4.97917000e-07 * T + 2.64025080e-09 * T2 - + 2.93297400e-12 * T3; // species 112: CH2(S) - result += y[112] * - (+3.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + - 2.49255100e-09 * T3 - 1.98126600e-12 * T4) * - 0.0712910814857061; + species[112] = -1.69908900e-04 + 2.05073800e-06 * T + 7.47765300e-09 * T2 - + 7.92506400e-12 * T3; // species 114: C3H3 - result += y[114] * - (+4.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - - 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * - 0.0256036049875823; + species[114] = +1.10802800e-02 + 5.58664600e-07 * T - 1.64376360e-08 * T2 + + 7.79851600e-12 * T3; // species 115: HE - result += y[115] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.2498374807187924; + species[115] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species 117: N2 - result += y[117] * - (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * - 0.0356964374955379; + species[117] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; } else { // species 1: H2 - result += y[1] * - (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - - 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * - 0.4960317460317460; + species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + + 6.33100800e-15 * T3; // species 2: C - result += y[2] * - (+2.60208700e+00 - 1.78708100e-04 * T + 9.08704100e-08 * T2 - - 1.14993300e-11 * T3 + 3.31084400e-16 * T4) * - 0.0832570144034635; + species[2] = -1.78708100e-04 + 1.81740820e-07 * T - 3.44979900e-11 * T2 + + 1.32433760e-15 * T3; // species 4: C3H2 - result += y[4] * - (+7.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - - 6.45559900e-11 * T3 + 1.66388700e-14 * T4) * - 0.0262818996557071; + species[4] = +2.74874900e-03 - 8.74188600e-07 * T - 1.93667970e-10 * T2 + + 6.65554800e-14 * T3; // species 5: O - result += y[5] * - (+2.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + - 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * - 0.0625039064941559; + species[5] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - + 1.74722080e-15 * T3; // species 6: CH - result += y[6] * - (+2.19622300e+00 + 2.34038100e-03 * T - 7.05820100e-07 * T2 + - 9.00758200e-11 * T3 - 3.85504000e-15 * T4) * - 0.0768108149627468; + species[6] = +2.34038100e-03 - 1.41164020e-06 * T + 2.70227460e-10 * T2 - + 1.54201600e-14 * T3; // species 9: O2 - result += y[9] * - (+3.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + - 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * - 0.0312519532470779; + species[9] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - + 4.54574000e-15 * T3; // species 14: C2H5 - result += y[14] * - (+7.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - - 2.34787900e-10 * T3 + 3.88087700e-14 * T4) * - 0.0344091941366733; + species[14] = +6.48407700e-03 - 1.28561300e-06 * T - 7.04363700e-10 * T2 + + 1.55235080e-13 * T3; // species 17: H2O - result += y[17] * - (+2.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + - 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * - 0.0555092978073827; + species[17] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - + 2.55664720e-14 * T3; // species 18: C2H4 - result += y[18] * - (+3.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + - 7.84460100e-10 * T3 - 5.26684800e-14 * T4) * - 0.0356455407428531; + species[18] = +1.14851800e-02 - 8.83677000e-06 * T + 2.35338030e-09 * T2 - + 2.10673920e-13 * T3; // species 21: C2H3 - result += y[21] * - (+5.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - - 1.44126700e-10 * T3 + 2.37864400e-14 * T4) * - 0.0369740442209569; + species[21] = +4.01774600e-03 - 7.93348000e-07 * T - 4.32380100e-10 * T2 + + 9.51457600e-14 * T3; // species 24: HO2 - result += y[24] * - (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + - 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * - 0.0302975216627280; + species[24] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; // species 25: C2H2 - result += y[25] * - (+4.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + - 3.28637900e-10 * T3 - 2.15671000e-14 * T4) * - 0.0384054074813734; + species[25] = +5.37603900e-03 - 3.82563400e-06 * T + 9.85913700e-10 * T2 - + 8.62684000e-14 * T3; // species 28: H2O2 - result += y[28] * - (+4.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + - 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * - 0.0293996589639560; + species[28] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - + 5.72661600e-14 * T3; // species 29: C2H - result += y[29] * - (+3.98636700e+00 + 3.14312300e-03 * T - 1.26724300e-06 * T2 + - 2.92436300e-10 * T3 - 2.71632000e-14 * T4) * - 0.0399520575309628; + species[29] = +3.14312300e-03 - 2.53448600e-06 * T + 8.77308900e-10 * T2 - + 1.08652800e-13 * T3; // species 32: CH3CHO - result += y[32] * - (+5.86865000e+00 + 1.07942400e-02 * T - 3.64553000e-06 * T2 + - 5.41291200e-10 * T3 - 2.89684400e-14 * T4) * - 0.0226999296302181; + species[32] = +1.07942400e-02 - 7.29106000e-06 * T + 1.62387360e-09 * T2 - + 1.15873760e-13 * T3; // species 35: CO - result += y[35] * - (+3.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + - 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * - 0.0357015351660121; + species[35] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - + 2.76438080e-14 * T3; // species 36: CH3CO - result += y[36] * - (+5.61227900e+00 + 8.44988600e-03 * T - 2.85414700e-06 * T2 + - 4.23837600e-10 * T3 - 2.26840400e-14 * T4) * - 0.0232315019165989; + species[36] = +8.44988600e-03 - 5.70829400e-06 * T + 1.27151280e-09 * T2 - + 9.07361600e-14 * T3; // species 39: CO2 - result += y[39] * - (+4.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + - 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * - 0.0227226249176305; + species[39] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - + 6.67613200e-14 * T3; // species 40: CH2CHO - result += y[40] * - (+5.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + - 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * - 0.0232315019165989; + species[40] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - + 8.70406800e-14 * T3; // species 43: CH2O - result += y[43] * - (+2.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + - 4.73715300e-10 * T3 - 3.21251700e-14 * T4) * - 0.0333044694598015; + species[43] = +6.68132100e-03 - 5.25791000e-06 * T + 1.42114590e-09 * T2 - + 1.28500680e-13 * T3; // species 44: CH2CO - result += y[44] * - (+6.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + - 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * - 0.0237885672145967; + species[44] = +5.80484000e-03 - 3.84190800e-06 * T + 8.38345500e-10 * T2 - + 5.83547200e-14 * T3; // species 47: HCO - result += y[47] * - (+3.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + - 2.47057300e-10 * T3 - 1.71385100e-14 * T4) * - 0.0344613688055690; + species[47] = +3.34557300e-03 - 2.67001200e-06 * T + 7.41171900e-10 * T2 - + 6.85540400e-14 * T3; // species 48: HCCO - result += y[48] * - (+6.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - - 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * - 0.0243730044602598; + species[48] = +2.00040000e-03 - 4.05521400e-07 * T - 3.12339600e-10 * T2 + + 7.86066000e-14 * T3; // species 52: HCCOH - result += y[52] * - (+7.32832400e+00 + 3.33641600e-03 * T - 3.02470500e-07 * T2 - - 1.78110600e-10 * T3 + 3.24516800e-14 * T4) * - 0.0237885672145967; + species[52] = +3.33641600e-03 - 6.04941000e-07 * T - 5.34331800e-10 * T2 + + 1.29806720e-13 * T3; // species 82: CH3OH - result += y[82] * - (+4.02906100e+00 + 9.37659300e-03 * T - 3.05025400e-06 * T2 + - 4.35879300e-10 * T3 - 2.22472300e-14 * T4) * - 0.0312090381374446; + species[82] = +9.37659300e-03 - 6.10050800e-06 * T + 1.30763790e-09 * T2 - + 8.89889200e-14 * T3; // species 86: CH2OH - result += y[86] * - (+6.32752000e+00 + 3.60827100e-03 * T - 3.20154700e-07 * T2 - - 1.93875000e-10 * T3 + 3.50970500e-14 * T4) * - 0.0322227234645872; + species[86] = +3.60827100e-03 - 6.40309400e-07 * T - 5.81625000e-10 * T2 + + 1.40388200e-13 * T3; // species 90: CH3O - result += y[90] * - (+3.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + - 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * - 0.0322227234645872; + species[90] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - + 8.45046400e-14 * T3; // species 102: CH4 - result += y[102] * - (+1.68347900e+00 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + - 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * - 0.0623324814560868; + species[102] = +1.02372400e-02 - 7.75025800e-06 * T + 2.03567550e-09 * T2 - + 1.80136920e-13 * T3; // species 106: CH3 - result += y[106] * - (+2.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + - 3.78516100e-10 * T3 - 2.45215900e-14 * T4) * - 0.0665114732291320; + species[106] = +6.13797400e-03 - 4.46069000e-06 * T + 1.13554830e-09 * T2 - + 9.80863600e-14 * T3; // species 109: CH2 - result += y[109] * - (+3.63640800e+00 + 1.93305700e-03 * T - 1.68701600e-07 * T2 - - 1.00989900e-10 * T3 + 1.80825600e-14 * T4) * - 0.0712910814857061; + species[109] = +1.93305700e-03 - 3.37403200e-07 * T - 3.02969700e-10 * T2 + + 7.23302400e-14 * T3; // species 112: CH2(S) - result += y[112] * - (+3.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - - 1.10467300e-10 * T3 + 2.02135000e-14 * T4) * - 0.0712910814857061; + species[112] = +2.06678800e-03 - 3.82823200e-07 * T - 3.31401900e-10 * T2 + + 8.08540000e-14 * T3; // species 114: C3H3 - result += y[114] * - (+8.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - - 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * - 0.0256036049875823; + species[114] = +4.35719500e-03 - 8.21813400e-07 * T - 7.10616900e-10 * T2 + + 1.75060800e-13 * T3; // species 115: HE - result += y[115] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.2498374807187924; + species[115] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species 117: N2 - result += y[117] * - (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + - 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[117] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; } // species with midpoint at T=1381 kelvin if (T < 1381) { // species 3: CH3COCH2O2H - result += y[3] * - (+4.94789761e+00 + 3.60474432e-02 * T - 2.21719933e-05 * T2 + - 6.98296874e-09 * T3 - 9.21269260e-13 * T4) * - 0.0111014898199338; + species[3] = +3.60474432e-02 - 4.43439866e-05 * T + 2.09489062e-08 * T2 - + 3.68507704e-12 * T3; } else { // species 3: CH3COCH2O2H - result += y[3] * - (+1.52372810e+01 + 1.44114651e-02 * T - 5.01290009e-06 * T2 + - 7.87071229e-10 * T3 - 4.60225784e-14 * T4) * - 0.0111014898199338; + species[3] = +1.44114651e-02 - 1.00258002e-05 * T + 2.36121369e-09 * T2 - + 1.84090314e-13 * T3; } // species with midpoint at T=1370 kelvin if (T < 1370) { // species 7: CH3COCH2O - result += y[7] * - (+3.72927689e+00 + 2.63943697e-02 * T - 1.09796486e-05 * T2 + - 8.58185303e-10 * T3 + 3.39474590e-13 * T4) * - 0.0136853197574961; + species[7] = +2.63943697e-02 - 2.19592972e-05 * T + 2.57455591e-09 * T2 + + 1.35789836e-12 * T3; } else { // species 7: CH3COCH2O - result += y[7] * - (+1.14637586e+01 + 1.32124342e-02 * T - 4.56580495e-06 * T2 + - 7.13897538e-10 * T3 - 4.16281047e-14 * T4) * - 0.0136853197574961; + species[7] = +1.32124342e-02 - 9.13160990e-06 * T + 2.14169261e-09 * T2 - + 1.66512419e-13 * T3; } // species with midpoint at T=1380 kelvin if (T < 1380) { // species 8: C3H5O - result += y[8] * - (+1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * - 0.0175217269414073; + species[8] = +3.05579837e-02 - 3.61260552e-05 * T + 1.45845010e-08 * T2 - + 1.67941825e-12 * T3; } else { // species 8: C3H5O - result += y[8] * - (+1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * - 0.0175217269414073; + species[8] = +1.14983720e-02 - 7.69291318e-06 * T + 1.76673104e-09 * T2 - + 1.35423169e-13 * T3; } // species with midpoint at T=1384 kelvin if (T < 1384) { // species 10: C2H6 - result += y[10] * - (-2.52854344e-02 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + - 2.08340901e-09 * T3 - 5.29868616e-14 * T4) * - 0.0332557366145660; + species[10] = +2.40764754e-02 - 2.23786944e-05 * T + 6.25022703e-09 * T2 - + 2.11947446e-13 * T3; // species 16: C3H6OOH1-3 - result += y[16] * - (+1.88331465e+00 + 4.40156051e-02 * T - 3.07858462e-05 * T2 + - 1.13214862e-08 * T3 - 1.75323184e-12 * T4) * - 0.0133178845872122; + species[16] = +4.40156051e-02 - 6.15716924e-05 * T + 3.39644586e-08 * T2 - + 7.01292736e-12 * T3; // species 46: NC3H7O2 - result += y[46] * - (+2.10731492e+00 + 3.96164986e-02 * T - 2.49491599e-05 * T2 + - 8.59450300e-09 * T3 - 1.31240330e-12 * T4) * - 0.0133178845872122; + species[46] = +3.96164986e-02 - 4.98983198e-05 * T + 2.57835090e-08 * T2 - + 5.24961320e-12 * T3; } else { // species 10: C2H6 - result += y[10] * - (+6.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + - 6.87391726e-10 * T3 - 3.98901732e-14 * T4) * - 0.0332557366145660; + species[10] = +1.29236361e-02 - 8.85054392e-06 * T + 2.06217518e-09 * T2 - + 1.59560693e-13 * T3; // species 16: C3H6OOH1-3 - result += y[16] * - (+1.46881564e+01 + 1.49941200e-02 * T - 5.24056505e-06 * T2 + - 8.25462711e-10 * T3 - 4.83758952e-14 * T4) * - 0.0133178845872122; + species[16] = +1.49941200e-02 - 1.04811301e-05 * T + 2.47638813e-09 * T2 - + 1.93503581e-13 * T3; // species 46: NC3H7O2 - result += y[46] * - (+1.26327059e+01 + 1.69910726e-02 * T - 5.88866873e-06 * T2 + - 9.22195396e-10 * T3 - 5.38230675e-14 * T4) * - 0.0133178845872122; + species[46] = +1.69910726e-02 - 1.17773375e-05 * T + 2.76658619e-09 * T2 - + 2.15292270e-13 * T3; } // species with midpoint at T=1393 kelvin if (T < 1393) { // species 11: C2H3CHO - result += y[11] * - (+2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + - 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * - 0.0178367579908676; + species[11] = +3.54321417e-02 - 5.89872648e-05 * T + 3.84300372e-08 * T2 - + 9.04576432e-12 * T3; // species 37: CH2OCH2O2H - result += y[37] * - (+2.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + - 1.66639333e-08 * T3 - 2.96443312e-12 * T4) * - 0.0129770695181614; + species[37] = +4.24128290e-02 - 7.46812772e-05 * T + 4.99917999e-08 * T2 - + 1.18577325e-11 * T3; } else { // species 11: C2H3CHO - result += y[11] * - (+1.04184959e+01 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + - 5.16279203e-10 * T3 - 3.01587291e-14 * T4) * - 0.0178367579908676; + species[11] = +9.48963321e-03 - 6.58621058e-06 * T + 1.54883761e-09 * T2 - + 1.20634916e-13 * T3; // species 37: CH2OCH2O2H - result += y[37] * - (+1.51191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + - 4.99114678e-10 * T3 - 2.91162488e-14 * T4) * - 0.0129770695181614; + species[37] = +9.23718883e-03 - 6.38255010e-06 * T + 1.49734403e-09 * T2 - + 1.16464995e-13 * T3; } // species with midpoint at T=1402 kelvin if (T < 1402) { // species 12: C3H6OOH1-2 - result += y[12] * - (+2.87774562e+00 + 3.74166999e-02 * T - 2.36058063e-05 * T2 + - 7.79930860e-09 * T3 - 1.06042562e-12 * T4) * - 0.0133178845872122; + species[12] = +3.74166999e-02 - 4.72116126e-05 * T + 2.33979258e-08 * T2 - + 4.24170248e-12 * T3; // species 15: C2H3CO - result += y[15] * - (+1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * - 0.0181633246149375; + species[15] = +3.15273972e-02 - 6.00437870e-05 * T + 4.44501336e-08 * T2 - + 1.15188612e-11 * T3; // species 49: O2CH2OCH2O2H - result += y[49] * - (+1.99640551e+00 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + - 2.59810540e-08 * T3 - 4.77141005e-12 * T4) * - 0.0091695168581567; + species[49] = +5.83226232e-02 - 1.10651956e-04 * T + 7.79431620e-08 * T2 - + 1.90856402e-11 * T3; } else { // species 12: C3H6OOH1-2 - result += y[12] * - (+1.24605763e+01 + 1.58889526e-02 * T - 5.32742106e-06 * T2 + - 8.15818791e-10 * T3 - 4.68723250e-14 * T4) * - 0.0133178845872122; + species[12] = +1.58889526e-02 - 1.06548421e-05 * T + 2.44745637e-09 * T2 - + 1.87489300e-13 * T3; // species 15: C2H3CO - result += y[15] * - (+9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + - 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * - 0.0181633246149375; + species[15] = +7.91296900e-03 - 5.34396560e-06 * T + 1.23334629e-09 * T2 - + 9.47915924e-14 * T3; // species 49: O2CH2OCH2O2H - result += y[49] * - (+1.92038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + - 5.63792843e-10 * T3 - 3.28807214e-14 * T4) * - 0.0091695168581567; + species[49] = +1.04394841e-02 - 7.21165878e-06 * T + 1.69137853e-09 * T2 - + 1.31522886e-13 * T3; } // species with midpoint at T=1710 kelvin if (T < 1710) { // species 13: OH - result += y[13] * - (+3.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + - 3.64407494e-10 * T3 - 1.00195479e-13 * T4) * - 0.0587993179279120; + species[13] = +3.19255801e-04 - 6.16585434e-07 * T + 1.09322248e-09 * T2 - + 4.00781916e-13 * T3; } else { // species 13: OH - result += y[13] * - (+2.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + - 1.93750704e-11 * T3 - 3.15759847e-16 * T4) * - 0.0587993179279120; + species[13] = +1.02994334e-03 - 4.65332954e-07 * T + 5.81252112e-11 * T2 - + 1.26303939e-15 * T3; } // species with midpoint at T=1378 kelvin if (T < 1378) { // species 19: C2H5CHO - result += y[19] * - (+2.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + - 3.49503947e-09 * T3 - 2.38896627e-13 * T4) * - 0.0172176308539945; + species[19] = +2.95501264e-02 - 3.04892504e-05 * T + 1.04851184e-08 * T2 - + 9.55586508e-13 * T3; // species 51: HO2CHO - result += y[51] * - (+2.42464726e+00 + 2.19706380e-02 * T - 1.68705546e-05 * T2 + - 6.25612194e-09 * T3 - 9.11645843e-13 * T4) * - 0.0161227911776087; + species[51] = +2.19706380e-02 - 3.37411092e-05 * T + 1.87683658e-08 * T2 - + 3.64658337e-12 * T3; } else { // species 19: C2H5CHO - result += y[19] * - (+1.02427695e+01 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + - 7.38105706e-10 * T3 - 4.27759503e-14 * T4) * - 0.0172176308539945; + species[19] = +1.39641989e-02 - 9.52496002e-06 * T + 2.21431712e-09 * T2 - + 1.71103801e-13 * T3; // species 51: HO2CHO - result += y[51] * - (+9.87503878e+00 + 4.64663708e-03 * T - 1.67230522e-06 * T2 + - 2.68624413e-10 * T3 - 1.59595232e-14 * T4) * - 0.0161227911776087; + species[51] = +4.64663708e-03 - 3.34461044e-06 * T + 8.05873239e-10 * T2 - + 6.38380928e-14 * T3; } // species with midpoint at T=1407 kelvin if (T < 1407) { // species 20: C3H6OOH2-1 - result += y[20] * - (+2.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + - 1.72381453e-08 * T3 - 3.07968979e-12 * T4) * - 0.0133178845872122; + species[20] = +4.69220394e-02 - 7.80561662e-05 * T + 5.17144359e-08 * T2 - + 1.23187592e-11 * T3; // species 34: C3H6OOH2-2 - result += y[34] * - (+2.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + - 1.72381453e-08 * T3 - 3.07968979e-12 * T4) * - 0.0133178845872122; + species[34] = +4.69220394e-02 - 7.80561662e-05 * T + 5.17144359e-08 * T2 - + 1.23187592e-11 * T3; } else { // species 20: C3H6OOH2-1 - result += y[20] * - (+1.42163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + - 7.29133134e-10 * T3 - 4.17761973e-14 * T4) * - 0.0133178845872122; + species[20] = +1.43382450e-02 - 9.56008954e-06 * T + 2.18739940e-09 * T2 - + 1.67104789e-13 * T3; // species 34: C3H6OOH2-2 - result += y[34] * - (+1.42163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + - 7.29133134e-10 * T3 - 4.17761973e-14 * T4) * - 0.0133178845872122; + species[34] = +1.43382450e-02 - 9.56008954e-06 * T + 2.18739940e-09 * T2 - + 1.67104789e-13 * T3; } // species with midpoint at T=1373 kelvin if (T < 1373) { // species 22: C2H5CO - result += y[22] * - (+2.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + - 2.34701048e-09 * T3 - 5.26843338e-14 * T4) * - 0.0175217269414073; + species[22] = +2.47427911e-02 - 2.42444006e-05 * T + 7.04103144e-09 * T2 - + 2.10737335e-13 * T3; // species 84: IC3H7 - result += y[84] * - (+1.56896579e+00 + 2.41491224e-02 * T - 4.81474729e-06 * T2 - - 3.25539206e-09 * T3 + 1.25071492e-12 * T4) * - 0.0232077792476038; + species[84] = +2.41491224e-02 - 9.62949458e-06 * T - 9.76617618e-09 * T2 + + 5.00285968e-12 * T3; } else { // species 22: C2H5CO - result += y[22] * - (+9.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + - 6.20850617e-10 * T3 - 3.59835225e-14 * T4) * - 0.0175217269414073; + species[22] = +1.17515676e-02 - 8.01229846e-06 * T + 1.86255185e-09 * T2 - + 1.43934090e-13 * T3; // species 84: IC3H7 - result += y[84] * - (+8.13395737e+00 + 1.58491369e-02 * T - 5.43036998e-06 * T2 + - 8.43962002e-10 * T3 - 4.89971658e-14 * T4) * - 0.0232077792476038; + species[84] = +1.58491369e-02 - 1.08607400e-05 * T + 2.53188601e-09 * T2 - + 1.95988663e-13 * T3; } // species with midpoint at T=1386 kelvin if (T < 1386) { // species 23: C3H6OOH1-2O2 - result += y[23] * - (+2.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + - 2.05591557e-08 * T3 - 3.68787387e-12 * T4) * - 0.0093383760564038; + species[23] = +5.74638149e-02 - 9.44381734e-05 * T + 6.16774671e-08 * T2 - + 1.47514955e-11 * T3; // species 31: C3H6OOH2-1O2 - result += y[31] * - (+2.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + - 2.05591557e-08 * T3 - 3.68787387e-12 * T4) * - 0.0093383760564038; + species[31] = +5.74638149e-02 - 9.44381734e-05 * T + 6.16774671e-08 * T2 - + 1.47514955e-11 * T3; // species 81: C3H51-23OOH - result += y[81] * - (+2.55619708e+00 + 6.13504487e-02 * T - 5.23205391e-05 * T2 + - 2.28208029e-08 * T3 - 4.02231508e-12 * T4) * - 0.0093383760564038; + species[81] = +6.13504487e-02 - 1.04641078e-04 * T + 6.84624087e-08 * T2 - + 1.60892603e-11 * T3; // species 88: NC3H7 - result += y[88] * - (+4.89680103e-01 + 3.17745383e-02 * T - 1.69420751e-05 * T2 + - 4.27222899e-09 * T3 - 3.88106071e-13 * T4) * - 0.0232077792476038; + species[88] = +3.17745383e-02 - 3.38841502e-05 * T + 1.28166870e-08 * T2 - + 1.55242428e-12 * T3; } else { // species 23: C3H6OOH1-2O2 - result += y[23] * - (+1.91759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + - 8.86880495e-10 * T3 - 5.20877040e-14 * T4) * - 0.0093383760564038; + species[23] = +1.59857013e-02 - 1.12261276e-05 * T + 2.66064148e-09 * T2 - + 2.08350816e-13 * T3; // species 31: C3H6OOH2-1O2 - result += y[31] * - (+1.91759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + - 8.86880495e-10 * T3 - 5.20877040e-14 * T4) * - 0.0093383760564038; + species[31] = +1.59857013e-02 - 1.12261276e-05 * T + 2.66064148e-09 * T2 - + 2.08350816e-13 * T3; // species 81: C3H51-23OOH - result += y[81] * - (+2.12378169e+01 + 1.39519596e-02 * T - 4.94539222e-06 * T2 + - 7.86381389e-10 * T3 - 4.63925564e-14 * T4) * - 0.0093383760564038; + species[81] = +1.39519596e-02 - 9.89078444e-06 * T + 2.35914417e-09 * T2 - + 1.85570226e-13 * T3; // species 88: NC3H7 - result += y[88] * - (+8.87891888e+00 + 1.51926066e-02 * T - 5.19821700e-06 * T2 + - 8.07099695e-10 * T3 - 4.68244711e-14 * T4) * - 0.0232077792476038; + species[88] = +1.51926066e-02 - 1.03964340e-05 * T + 2.42129909e-09 * T2 - + 1.87297884e-13 * T3; } // species with midpoint at T=1368 kelvin if (T < 1368) { // species 26: CH3OCH3 - result += y[26] * - (+1.50763450e+00 + 2.39914228e-02 * T - 8.68910500e-06 * T2 - - 9.66835762e-11 * T3 + 4.89319361e-13 * T4) * - 0.0217065705789142; + species[26] = +2.39914228e-02 - 1.73782100e-05 * T - 2.90050729e-10 * T2 + + 1.95727744e-12 * T3; // species 55: O2CHO - result += y[55] * - (+3.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + - 1.01716726e-09 * T3 - 2.87487602e-14 * T4) * - 0.0163891438311263; + species[55] = +1.06002279e-02 - 1.05142670e-05 * T + 3.05150178e-09 * T2 - + 1.14995041e-13 * T3; } else { // species 26: CH3OCH3 - result += y[26] * - (+8.27745836e+00 + 1.32135539e-02 * T - 4.53264362e-06 * T2 + - 7.05316507e-10 * T3 - 4.09933283e-14 * T4) * - 0.0217065705789142; + species[26] = +1.32135539e-02 - 9.06528724e-06 * T + 2.11594952e-09 * T2 - + 1.63973313e-13 * T3; // species 55: O2CHO - result += y[55] * - (+7.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + - 2.59706693e-10 * T3 - 1.52964699e-14 * T4) * - 0.0163891438311263; + species[55] = +4.63312951e-03 - 3.27387990e-06 * T + 7.79120079e-10 * T2 - + 6.11858796e-14 * T3; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 27: C3H6OOH1-3O2 - result += y[27] * - (+3.14864588e+00 + 5.33542571e-02 * T - 4.08330611e-05 * T2 + - 1.67542220e-08 * T3 - 2.89288326e-12 * T4) * - 0.0093383760564038; + species[27] = +5.33542571e-02 - 8.16661222e-05 * T + 5.02626660e-08 * T2 - + 1.15715330e-11 * T3; // species 91: C2H5O2 - result += y[91] * - (+2.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + - 5.87951878e-09 * T3 - 9.20899069e-13 * T4) * - 0.0163773337700622; + species[91] = +2.76942578e-02 - 3.41608212e-05 * T + 1.76385563e-08 * T2 - + 3.68359628e-12 * T3; // species 104: C3H5-T - result += y[104] * - (+2.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + - 4.76906187e-10 * T3 + 2.70398536e-13 * T4) * - 0.0243468945535997; + species[104] = +2.03826623e-02 - 1.58282767e-05 * T + 1.43071856e-09 * T2 + + 1.08159414e-12 * T3; } else { // species 27: C3H6OOH1-3O2 - result += y[27] * - (+1.85916698e+01 + 1.65328553e-02 * T - 5.81343626e-06 * T2 + - 9.19396939e-10 * T3 - 5.40320702e-14 * T4) * - 0.0093383760564038; + species[27] = +1.65328553e-02 - 1.16268725e-05 * T + 2.75819082e-09 * T2 - + 2.16128281e-13 * T3; // species 91: C2H5O2 - result += y[91] * - (+9.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + - 6.77583033e-10 * T3 - 3.95784568e-14 * T4) * - 0.0163773337700622; + species[91] = +1.24472545e-02 - 8.64323152e-06 * T + 2.03274910e-09 * T2 - + 1.58313827e-13 * T3; // species 104: C3H5-T - result += y[104] * - (+7.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + - 6.18947395e-10 * T3 - 3.58215018e-14 * T4) * - 0.0243468945535997; + species[104] = +1.17510061e-02 - 8.00042566e-06 * T + 1.85684219e-09 * T2 - + 1.43286007e-13 * T3; } // species with midpoint at T=1376 kelvin if (T < 1376) { // species 30: CH3OCH2 - result += y[30] * - (+2.91327415e+00 + 2.03364659e-02 * T - 9.59712342e-06 * T2 + - 2.07478525e-09 * T3 - 1.71343362e-13 * T4) * - 0.0221921395441735; + species[30] = +2.03364659e-02 - 1.91942468e-05 * T + 6.22435575e-09 * T2 - + 6.85373448e-13 * T3; // species 59: HOCHO - result += y[59] * - (+1.43548185e+00 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + - 3.32132977e-09 * T3 - 4.02176103e-13 * T4) * - 0.0217273221075502; + species[59] = +1.63363016e-02 - 2.12514842e-05 * T + 9.96398931e-09 * T2 - + 1.60870441e-12 * T3; } else { // species 30: CH3OCH2 - result += y[30] * - (+8.17137842e+00 + 1.10086181e-02 * T - 3.82352277e-06 * T2 + - 5.99637202e-10 * T3 - 3.50317513e-14 * T4) * - 0.0221921395441735; + species[30] = +1.10086181e-02 - 7.64704554e-06 * T + 1.79891161e-09 * T2 - + 1.40127005e-13 * T3; // species 59: HOCHO - result += y[59] * - (+6.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + - 2.89719163e-10 * T3 - 1.70892199e-14 * T4) * - 0.0217273221075502; + species[59] = +5.14289368e-03 - 3.64477026e-06 * T + 8.69157489e-10 * T2 - + 6.83568796e-14 * T3; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 33: CH3OCH2O2 - result += y[33] * - (+2.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + - 1.15730533e-08 * T3 - 1.97130470e-12 * T4) * - 0.0129770695181614; + species[33] = +3.68877454e-02 - 5.65123110e-05 * T + 3.47191599e-08 * T2 - + 7.88521880e-12 * T3; // species 42: IC3H7O2H - result += y[42] * - (+5.19265570e-01 + 5.32111228e-02 * T - 4.05156892e-05 * T2 + - 1.63346713e-08 * T3 - 2.73751233e-12 * T4) * - 0.0131414679019646; + species[42] = +5.32111228e-02 - 8.10313784e-05 * T + 4.90040139e-08 * T2 - + 1.09500493e-11 * T3; // species 72: C2H5O - result += y[72] * - (+4.94420708e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + - 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * - 0.0221921395441735; + species[72] = +2.71774434e-02 - 3.31818020e-05 * T + 1.54561260e-08 * T2 - + 2.59398766e-12 * T3; } else { // species 33: CH3OCH2O2 - result += y[33] * - (+1.24249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + - 6.35310809e-10 * T3 - 3.69427867e-14 * T4) * - 0.0129770695181614; + species[33] = +1.18705986e-02 - 8.15813064e-06 * T + 1.90593243e-09 * T2 - + 1.47771147e-13 * T3; // species 42: IC3H7O2H - result += y[42] * - (+1.57046391e+01 + 1.65924516e-02 * T - 5.77250934e-06 * T2 + - 9.06453070e-10 * T3 - 5.30084111e-14 * T4) * - 0.0131414679019646; + species[42] = +1.65924516e-02 - 1.15450187e-05 * T + 2.71935921e-09 * T2 - + 2.12033644e-13 * T3; // species 72: C2H5O - result += y[72] * - (+7.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + - 5.94414105e-10 * T3 - 3.43894538e-14 * T4) * - 0.0221921395441735; + species[72] = +1.13072907e-02 - 7.68842842e-06 * T + 1.78324232e-09 * T2 - + 1.37557815e-13 * T3; } // species with midpoint at T=1385 kelvin if (T < 1385) { // species 38: NC3H7O2H - result += y[38] * - (+1.13366696e+00 + 4.84919904e-02 * T - 3.31801457e-05 * T2 + - 1.19308278e-08 * T3 - 1.80905372e-12 * T4) * - 0.0131414679019646; + species[38] = +4.84919904e-02 - 6.63602914e-05 * T + 3.57924834e-08 * T2 - + 7.23621488e-12 * T3; // species 98: CH3O2 - result += y[98] * - (+4.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + - 2.09409267e-10 * T3 + 4.18339103e-14 * T4) * - 0.0212616673399528; + species[98] = +1.00873599e-02 - 6.43012368e-06 * T + 6.28227801e-10 * T2 + + 1.67335641e-13 * T3; } else { // species 38: NC3H7O2H - result += y[38] * - (+1.50895501e+01 + 1.71714707e-02 * T - 5.98498879e-06 * T2 + - 9.40964412e-10 * T3 - 5.50728381e-14 * T4) * - 0.0131414679019646; + species[38] = +1.71714707e-02 - 1.19699776e-05 * T + 2.82289324e-09 * T2 - + 2.20291352e-13 * T3; // species 98: CH3O2 - result += y[98] * - (+5.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + - 4.13891337e-10 * T3 - 2.39007330e-14 * T4) * - 0.0212616673399528; + species[98] = +7.90728626e-03 - 5.36492468e-06 * T + 1.24167401e-09 * T2 - + 9.56029320e-14 * T3; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 41: CH3OCH2O2H - result += y[41] * - (+1.19855761e+00 + 4.59060764e-02 * T - 3.66252420e-05 * T2 + - 1.49318970e-08 * T3 - 2.46057445e-12 * T4) * - 0.0128095097800607; + species[41] = +4.59060764e-02 - 7.32504840e-05 * T + 4.47956910e-08 * T2 - + 9.84229780e-12 * T3; // species 79: SC2H4OH - result += y[79] * - (+1.91496477e+00 + 2.45693145e-02 * T - 1.63075399e-05 * T2 + - 6.12282361e-09 * T3 - 1.00784363e-12 * T4) * - 0.0221921395441735; + species[79] = +2.45693145e-02 - 3.26150798e-05 * T + 1.83684708e-08 * T2 - + 4.03137452e-12 * T3; // species 83: O2C2H4OH - result += y[83] * - (+4.11839445e+00 + 2.72240632e-02 * T - 1.60824430e-05 * T2 + - 5.17033408e-09 * T3 - 7.31610168e-13 * T4) * - 0.0129770695181614; + species[83] = +2.72240632e-02 - 3.21648860e-05 * T + 1.55110022e-08 * T2 - + 2.92644067e-12 * T3; } else { // species 41: CH3OCH2O2H - result += y[41] * - (+1.49370964e+01 + 1.19465829e-02 * T - 4.12746359e-06 * T2 + - 6.45422590e-10 * T3 - 3.76427939e-14 * T4) * - 0.0128095097800607; + species[41] = +1.19465829e-02 - 8.25492718e-06 * T + 1.93626777e-09 * T2 - + 1.50571176e-13 * T3; // species 79: SC2H4OH - result += y[79] * - (+7.83524517e+00 + 1.08808198e-02 * T - 3.68694127e-06 * T2 + - 5.68601361e-10 * T3 - 3.28288951e-14 * T4) * - 0.0221921395441735; + species[79] = +1.08808198e-02 - 7.37388254e-06 * T + 1.70580408e-09 * T2 - + 1.31315580e-13 * T3; // species 83: O2C2H4OH - result += y[83] * - (+1.07432659e+01 + 1.30957787e-02 * T - 4.45370088e-06 * T2 + - 6.88548738e-10 * T3 - 3.98230113e-14 * T4) * - 0.0129770695181614; + species[83] = +1.30957787e-02 - 8.90740176e-06 * T + 2.06564621e-09 * T2 - + 1.59292045e-13 * T3; } // species with midpoint at T=2012 kelvin if (T < 2012) { // species 45: CH3OCH2O - result += y[45] * - (+3.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - - 2.41484158e-10 * T3 + 4.51914496e-13 * T4) * - 0.0163773337700622; + species[45] = +2.22146359e-02 - 1.55711268e-05 * T - 7.24452474e-10 * T2 + + 1.80765798e-12 * T3; } else { // species 45: CH3OCH2O - result += y[45] * - (+8.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + - 7.77766193e-10 * T3 - 4.62633624e-14 * T4) * - 0.0163773337700622; + species[45] = +1.35772195e-02 - 9.69323204e-06 * T + 2.33329858e-09 * T2 - + 1.85053450e-13 * T3; } // species with midpoint at T=1388 kelvin if (T < 1388) { // species 50: IC3H7O2 - result += y[50] * - (+1.49941639e+00 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + - 1.29687136e-08 * T3 - 2.23370569e-12 * T4) * - 0.0133178845872122; + species[50] = +4.43081205e-02 - 6.44828912e-05 * T + 3.89061408e-08 * T2 - + 8.93482276e-12 * T3; // species 70: C3KET12 - result += y[70] * - (+1.10507238e+00 + 5.27396706e-02 * T - 4.31805774e-05 * T2 + - 1.81618292e-08 * T3 - 3.10535568e-12 * T4) * - 0.0111014898199338; + species[70] = +5.27396706e-02 - 8.63611548e-05 * T + 5.44854876e-08 * T2 - + 1.24214227e-11 * T3; // species 92: C3H6 - result += y[92] * - (+3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + - 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * - 0.0237636938285687; + species[92] = +2.89107662e-02 - 3.09773616e-05 * T + 1.16644263e-08 * T2 - + 1.35156141e-12 * T3; } else { // species 50: IC3H7O2 - result += y[50] * - (+1.32493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + - 8.87336340e-10 * T3 - 5.17361535e-14 * T4) * - 0.0133178845872122; + species[50] = +1.64082190e-02 - 1.13486412e-05 * T + 2.66200902e-09 * T2 - + 2.06944614e-13 * T3; // species 70: C3KET12 - result += y[70] * - (+1.70756225e+01 + 1.31013491e-02 * T - 4.61949408e-06 * T2 + - 7.31991329e-10 * T3 - 4.30788679e-14 * T4) * - 0.0111014898199338; + species[70] = +1.31013491e-02 - 9.23898816e-06 * T + 2.19597399e-09 * T2 - + 1.72315472e-13 * T3; // species 92: C3H6 - result += y[92] * - (+8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + - 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * - 0.0237636938285687; + species[92] = +1.37023634e-02 - 9.32499466e-06 * T + 2.16376321e-09 * T2 - + 1.66948050e-13 * T3; } // species with midpoint at T=1387 kelvin if (T < 1387) { // species 53: HO2CH2OCHO - result += y[53] * - (+3.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + - 1.34360117e-08 * T3 - 2.18601580e-12 * T4) * - 0.0108636610537751; + species[53] = +4.02952392e-02 - 6.60218592e-05 * T + 4.03080351e-08 * T2 - + 8.74406320e-12 * T3; // species 80: C3H8 - result += y[80] * - (-2.93546760e-01 + 3.63870253e-02 * T - 1.95049623e-05 * T2 + - 4.95900425e-09 * T3 - 4.55919788e-13 * T4) * - 0.0226772796335352; + species[80] = +3.63870253e-02 - 3.90099246e-05 * T + 1.48770127e-08 * T2 - + 1.82367915e-12 * T3; } else { // species 53: HO2CH2OCHO - result += y[53] * - (+1.64584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + - 4.85596908e-10 * T3 - 2.87316334e-14 * T4) * - 0.0108636610537751; + species[53] = +8.52683511e-03 - 6.08227000e-06 * T + 1.45679072e-09 * T2 - + 1.14926534e-13 * T3; // species 80: C3H8 - result += y[80] * - (+9.30903615e+00 + 1.73199401e-02 * T - 5.92006308e-06 * T2 + - 9.18549779e-10 * T3 - 5.32650089e-14 * T4) * - 0.0226772796335352; + species[80] = +1.73199401e-02 - 1.18401262e-05 * T + 2.75564934e-09 * T2 - + 2.13060036e-13 * T3; } // species with midpoint at T=1390 kelvin if (T < 1390) { // species 54: NC3H7O - result += y[54] * - (+2.89706514e-01 + 3.93075560e-02 * T - 2.48069355e-05 * T2 + - 8.07083573e-09 * T3 - 1.07998290e-12 * T4) * - 0.0169239101001895; + species[54] = +3.93075560e-02 - 4.96138710e-05 * T + 2.42125072e-08 * T2 - + 4.31993160e-12 * T3; // species 94: CH3O2H - result += y[94] * - (+3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * - 0.0208155533814866; + species[94] = +1.90129767e-02 - 2.26772574e-05 * T + 1.02091996e-08 * T2 - + 1.64732089e-12 * T3; // species 100: C3H5-S - result += y[100] * - (+1.32807335e+00 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + - 4.74345565e-09 * T3 - 6.24666084e-13 * T4) * - 0.0243468945535997; + species[100] = +2.53107914e-02 - 3.03060878e-05 * T + 1.42303670e-08 * T2 - + 2.49866434e-12 * T3; } else { // species 54: NC3H7O - result += y[54] * - (+1.10130308e+01 + 1.58110271e-02 * T - 5.38743215e-06 * T2 + - 8.34264825e-10 * T3 - 4.83147349e-14 * T4) * - 0.0169239101001895; + species[54] = +1.58110271e-02 - 1.07748643e-05 * T + 2.50279447e-09 * T2 - + 1.93258940e-13 * T3; // species 94: CH3O2H - result += y[94] * - (+8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * - 0.0208155533814866; + species[94] = +8.06817909e-03 - 5.54189842e-06 * T + 1.29399673e-09 * T2 - + 1.00276858e-13 * T3; // species 100: C3H5-S - result += y[100] * - (+7.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + - 5.93982677e-10 * T3 - 3.43567175e-14 * T4) * - 0.0243468945535997; + species[100] = +1.13012591e-02 - 7.68426260e-06 * T + 1.78194803e-09 * T2 - + 1.37426870e-13 * T3; } // species with midpoint at T=1391 kelvin if (T < 1391) { // species 56: CH3CO3H - result += y[56] * - (+2.24135876e+00 + 3.37963514e-02 * T - 2.53887482e-05 * T2 + - 9.67583587e-09 * T3 - 1.49266157e-12 * T4) * - 0.0131490710181326; + species[56] = +3.37963514e-02 - 5.07774964e-05 * T + 2.90275076e-08 * T2 - + 5.97064628e-12 * T3; // species 60: CH3CO3 - result += y[60] * - (+3.60373432e+00 + 2.70080341e-02 * T - 2.08293438e-05 * T2 + - 8.50541104e-09 * T3 - 1.43846110e-12 * T4) * - 0.0133256932691923; + species[60] = +2.70080341e-02 - 4.16586876e-05 * T + 2.55162331e-08 * T2 - + 5.75384440e-12 * T3; // species 68: C2H5OH - result += y[68] * - (+4.23149045e-01 + 2.92858167e-02 * T - 1.73845099e-05 * T2 + - 5.33639892e-09 * T3 - 6.74917252e-13 * T4) * - 0.0217065705789142; + species[68] = +2.92858167e-02 - 3.47690198e-05 * T + 1.60091968e-08 * T2 - + 2.69966901e-12 * T3; // species 76: PC2H4OH - result += y[76] * - (+1.17714711e+00 + 2.48115685e-02 * T - 1.50299503e-05 * T2 + - 4.79006785e-09 * T3 - 6.40994211e-13 * T4) * - 0.0221921395441735; + species[76] = +2.48115685e-02 - 3.00599006e-05 * T + 1.43702036e-08 * T2 - + 2.56397684e-12 * T3; // species 110: CH3COCH2 - result += y[110] * - (+1.80339187e+00 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + - 6.38199034e-09 * T3 - 8.66103180e-13 * T4) * - 0.0175217269414073; - } else { + species[110] = +3.01407085e-02 - 3.87011104e-05 * T + 1.91459710e-08 * T2 - + 3.46441272e-12 * T3; + } else { // species 56: CH3CO3H - result += y[56] * - (+1.25060485e+01 + 9.47789695e-03 * T - 3.30402246e-06 * T2 + - 5.19630793e-10 * T3 - 3.04233568e-14 * T4) * - 0.0131490710181326; + species[56] = +9.47789695e-03 - 6.60804492e-06 * T + 1.55889238e-09 * T2 - + 1.21693427e-13 * T3; // species 60: CH3CO3 - result += y[60] * - (+1.12522498e+01 + 8.33652672e-03 * T - 2.89014530e-06 * T2 + - 4.52781734e-10 * T3 - 2.64354456e-14 * T4) * - 0.0133256932691923; + species[60] = +8.33652672e-03 - 5.78029060e-06 * T + 1.35834520e-09 * T2 - + 1.05741782e-13 * T3; // species 68: C2H5OH - result += y[68] * - (+7.95264841e+00 + 1.31574144e-02 * T - 4.43693359e-06 * T2 + - 6.82201160e-10 * T3 - 3.93096335e-14 * T4) * - 0.0217065705789142; + species[68] = +1.31574144e-02 - 8.87386718e-06 * T + 2.04660348e-09 * T2 - + 1.57238534e-13 * T3; // species 76: PC2H4OH - result += y[76] * - (+7.52241939e+00 + 1.10492715e-02 * T - 3.72576465e-06 * T2 + - 5.72827397e-10 * T3 - 3.30061759e-14 * T4) * - 0.0221921395441735; + species[76] = +1.10492715e-02 - 7.45152930e-06 * T + 1.71848219e-09 * T2 - + 1.32024704e-13 * T3; // species 110: CH3COCH2 - result += y[110] * - (+1.02303975e+01 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + - 6.25205246e-10 * T3 - 3.63784362e-14 * T4) * - 0.0175217269414073; + species[110] = +1.16494161e-02 - 8.02011074e-06 * T + 1.87561574e-09 * T2 - + 1.45513745e-13 * T3; } // species with midpoint at T=1475 kelvin if (T < 1475) { // species 57: OCH2OCHO - result += y[57] * - (+5.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - - 6.10456923e-09 * T3 + 1.94661801e-12 * T4) * - 0.0133256932691923; + species[57] = +1.58839723e-02 + 7.07081094e-07 * T - 1.83137077e-08 * T2 + + 7.78647204e-12 * T3; } else { // species 57: OCH2OCHO - result += y[57] * - (+1.20233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + - 4.67340384e-10 * T3 - 2.77375525e-14 * T4) * - 0.0133256932691923; + species[57] = +8.11262659e-03 - 5.82712924e-06 * T + 1.40202115e-09 * T2 - + 1.10950210e-13 * T3; } // species with midpoint at T=1395 kelvin if (T < 1395) { // species 58: IC3H7O - result += y[58] * - (-1.00369576e-01 + 4.31118928e-02 * T - 3.10631817e-05 * T2 + - 1.20668364e-08 * T3 - 1.97214967e-12 * T4) * - 0.0169239101001895; + species[58] = +4.31118928e-02 - 6.21263634e-05 * T + 3.62005092e-08 * T2 - + 7.88859868e-12 * T3; // species 64: CH3CO2 - result += y[64] * - (+1.37440768e+00 + 2.49115604e-02 * T - 1.74308894e-05 * T2 + - 6.24799508e-09 * T3 - 9.09516835e-13 * T4) * - 0.0169365219158594; + species[64] = +2.49115604e-02 - 3.48617788e-05 * T + 1.87439852e-08 * T2 - + 3.63806734e-12 * T3; } else { // species 58: IC3H7O - result += y[58] * - (+1.14592753e+01 + 1.55902812e-02 * T - 5.34443227e-06 * T2 + - 8.30858106e-10 * T3 - 4.82455289e-14 * T4) * - 0.0169239101001895; + species[58] = +1.55902812e-02 - 1.06888645e-05 * T + 2.49257432e-09 * T2 - + 1.92982116e-13 * T3; // species 64: CH3CO2 - result += y[64] * - (+8.54059736e+00 + 8.32951214e-03 * T - 2.84722010e-06 * T2 + - 4.41927196e-10 * T3 - 2.56373394e-14 * T4) * - 0.0169365219158594; + species[64] = +8.32951214e-03 - 5.69444020e-06 * T + 1.32578159e-09 * T2 - + 1.02549358e-13 * T3; } // species with midpoint at T=1603 kelvin if (T < 1603) { // species 61: HOCH2OCO - result += y[61] * - (+6.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - - 6.10154921e-09 * T3 + 1.79820559e-12 * T4) * - 0.0133256932691923; + species[61] = +1.28768359e-02 + 4.08838836e-06 * T - 1.83046476e-08 * T2 + + 7.19282236e-12 * T3; } else { // species 61: HOCH2OCO - result += y[61] * - (+1.13737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + - 4.66695616e-10 * T3 - 2.76276823e-14 * T4) * - 0.0133256932691923; + species[61] = +8.17663898e-03 - 5.84068042e-06 * T + 1.40008685e-09 * T2 - + 1.10510729e-13 * T3; } // species with midpoint at T=1379 kelvin if (T < 1379) { // species 62: C3H6O1-2 - result += y[62] * - (-1.21988153e+00 + 4.28578772e-02 * T - 3.17530249e-05 * T2 + - 1.21763736e-08 * T3 - 1.94154303e-12 * T4) * - 0.0172176308539945; + species[62] = +4.28578772e-02 - 6.35060498e-05 * T + 3.65291208e-08 * T2 - + 7.76617212e-12 * T3; // species 74: C3KET13 - result += y[74] * - (+3.55241022e+00 + 4.18720270e-02 * T - 2.94550370e-05 * T2 + - 1.09982900e-08 * T3 - 1.75045977e-12 * T4) * - 0.0111014898199338; + species[74] = +4.18720270e-02 - 5.89100740e-05 * T + 3.29948700e-08 * T2 - + 7.00183908e-12 * T3; // species 85: C3H52-13OOH - result += y[85] * - (+4.12253742e+00 + 5.19553611e-02 * T - 3.83733727e-05 * T2 + - 1.45851637e-08 * T3 - 2.29820536e-12 * T4) * - 0.0093383760564038; + species[85] = +5.19553611e-02 - 7.67467454e-05 * T + 4.37554911e-08 * T2 - + 9.19282144e-12 * T3; // species 113: CH3COCH2O2 - result += y[113] * - (+5.95535468e+00 + 2.70255205e-02 * T - 1.37385031e-05 * T2 + - 3.53735851e-09 * T3 - 4.03922557e-13 * T4) * - 0.0112271247333558; + species[113] = +2.70255205e-02 - 2.74770062e-05 * T + 1.06120755e-08 * T2 - + 1.61569023e-12 * T3; } else { // species 62: C3H6O1-2 - result += y[62] * - (+1.19825289e+01 + 1.23964696e-02 * T - 4.39113813e-06 * T2 + - 6.97911182e-10 * T3 - 4.11585127e-14 * T4) * - 0.0172176308539945; + species[62] = +1.23964696e-02 - 8.78227626e-06 * T + 2.09373355e-09 * T2 - + 1.64634051e-13 * T3; // species 74: C3KET13 - result += y[74] * - (+1.58927479e+01 + 1.40990923e-02 * T - 4.96118851e-06 * T2 + - 7.84992198e-10 * T3 - 4.61488928e-14 * T4) * - 0.0111014898199338; + species[74] = +1.40990923e-02 - 9.92237702e-06 * T + 2.35497659e-09 * T2 - + 1.84595571e-13 * T3; // species 85: C3H52-13OOH - result += y[85] * - (+2.02817964e+01 + 1.48155431e-02 * T - 5.25503386e-06 * T2 + - 8.35963453e-10 * T3 - 4.93308915e-14 * T4) * - 0.0093383760564038; + species[85] = +1.48155431e-02 - 1.05100677e-05 * T + 2.50789036e-09 * T2 - + 1.97323566e-13 * T3; // species 113: CH3COCH2O2 - result += y[113] * - (+1.27690342e+01 + 1.42554828e-02 * T - 4.92821461e-06 * T2 + - 7.70448921e-10 * T3 - 4.49110534e-14 * T4) * - 0.0112271247333558; + species[113] = +1.42554828e-02 - 9.85642922e-06 * T + 2.31134676e-09 * T2 - + 1.79644214e-13 * T3; } // species with midpoint at T=1690 kelvin if (T < 1690) { // species 63: OCHO - result += y[63] * - (+1.35213452e+00 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + - 3.73679840e-09 * T3 - 4.81014498e-13 * T4) * - 0.0222138303307639; + species[63] = +1.50082004e-02 - 2.19792282e-05 * T + 1.12103952e-08 * T2 - + 1.92405799e-12 * T3; } else { // species 63: OCHO - result += y[63] * - (+6.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + - 2.36429200e-10 * T3 - 1.44167651e-14 * T4) * - 0.0222138303307639; + species[63] = +3.75602932e-03 - 2.84020704e-06 * T + 7.09287600e-10 * T2 - + 5.76670604e-14 * T3; } // species with midpoint at T=1686 kelvin if (T < 1686) { // species 65: CH3OCHO - result += y[65] * - (+3.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - - 7.28186203e-10 * T3 + 5.62130216e-13 * T4) * - 0.0166522347299008; + species[65] = +2.03760048e-02 - 1.36955408e-05 * T - 2.18455861e-09 * T2 + + 2.24852086e-12 * T3; } else { // species 65: CH3OCHO - result += y[65] * - (+8.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + - 7.02533059e-10 * T3 - 4.24333552e-14 * T4) * - 0.0166522347299008; + species[65] = +1.15503122e-02 - 8.55564972e-06 * T + 2.10759918e-09 * T2 - + 1.69733421e-13 * T3; } // species with midpoint at T=2035 kelvin if (T < 2035) { // species 66: C3H6O1-3 - result += y[66] * - (-2.75717996e+00 + 4.26371602e-02 * T - 2.56831231e-05 * T2 + - 6.62981208e-09 * T3 - 5.31193325e-13 * T4) * - 0.0172176308539945; + species[66] = +4.26371602e-02 - 5.13662462e-05 * T + 1.98894362e-08 * T2 - + 2.12477330e-12 * T3; } else { // species 66: C3H6O1-3 - result += y[66] * - (+1.02363953e+01 + 1.50514705e-02 * T - 5.63636534e-06 * T2 + - 9.32463455e-10 * T3 - 5.66102441e-14 * T4) * - 0.0172176308539945; + species[66] = +1.50514705e-02 - 1.12727307e-05 * T + 2.79739037e-09 * T2 - + 2.26440976e-13 * T3; } // species with midpoint at T=1422 kelvin if (T < 1422) { // species 67: HOCH2O2H - result += y[67] * - (+1.85716693e+00 + 3.23153132e-02 * T - 2.69928902e-05 * T2 + - 1.11694484e-08 * T3 - 1.81284103e-12 * T4) * - 0.0156152404747033; + species[67] = +3.23153132e-02 - 5.39857804e-05 * T + 3.35083452e-08 * T2 - + 7.25136412e-12 * T3; } else { // species 67: HOCH2O2H - result += y[67] * - (+1.16303827e+01 + 7.15133688e-03 * T - 2.39035030e-06 * T2 + - 3.65772791e-10 * T3 - 2.10199524e-14 * T4) * - 0.0156152404747033; + species[67] = +7.15133688e-03 - 4.78070060e-06 * T + 1.09731837e-09 * T2 - + 8.40798096e-14 * T3; } // species with midpoint at T=1601 kelvin if (T < 1601) { // species 69: CH3OCO - result += y[69] * - (+4.16215406e+00 + 1.38037511e-02 * T - 3.08486109e-07 * T2 - - 4.56430814e-09 * T3 + 1.46909632e-12 * T4) * - 0.0169365219158594; + species[69] = +1.38037511e-02 - 6.16972218e-07 * T - 1.36929244e-08 * T2 + + 5.87638528e-12 * T3; } else { // species 69: CH3OCO - result += y[69] * - (+9.73659803e+00 + 7.42432713e-03 * T - 2.65641779e-06 * T2 + - 4.25031143e-10 * T3 - 2.51824924e-14 * T4) * - 0.0169365219158594; + species[69] = +7.42432713e-03 - 5.31283558e-06 * T + 1.27509343e-09 * T2 - + 1.00729970e-13 * T3; } // species with midpoint at T=1412 kelvin if (T < 1412) { // species 71: HOCH2O2 - result += y[71] * - (+2.85441621e+00 + 2.33663535e-02 * T - 1.88115990e-05 * T2 + - 7.96709515e-09 * T3 - 1.36346618e-12 * T4) * - 0.0158649574819139; + species[71] = +2.33663535e-02 - 3.76231980e-05 * T + 2.39012854e-08 * T2 - + 5.45386472e-12 * T3; } else { // species 71: HOCH2O2 - result += y[71] * - (+9.04545938e+00 + 7.15223373e-03 * T - 2.37005676e-06 * T2 + - 3.60083481e-10 * T3 - 2.05750228e-14 * T4) * - 0.0158649574819139; + species[71] = +7.15223373e-03 - 4.74011352e-06 * T + 1.08025044e-09 * T2 - + 8.23000912e-14 * T3; } // species with midpoint at T=2018 kelvin if (T < 2018) { // species 73: CH2OCHO - result += y[73] * - (+3.22498899e+00 + 1.90239604e-02 * T - 9.55384264e-06 * T2 + - 1.70721984e-09 * T3 + 8.54934709e-15 * T4) * - 0.0169365219158594; + species[73] = +1.90239604e-02 - 1.91076853e-05 * T + 5.12165952e-09 * T2 + + 3.41973884e-14 * T3; } else { // species 73: CH2OCHO - result += y[73] * - (+8.44397265e+00 + 8.81405857e-03 * T - 3.23029618e-06 * T2 + - 5.26923491e-10 * T3 - 3.16806839e-14 * T4) * - 0.0169365219158594; + species[73] = +8.81405857e-03 - 6.46059236e-06 * T + 1.58077047e-09 * T2 - + 1.26722736e-13 * T3; } // species with midpoint at T=1420 kelvin if (T < 1420) { // species 75: OCH2O2H - result += y[75] * - (+1.93823075e+00 + 3.01465730e-02 * T - 2.61053152e-05 * T2 + - 1.09463562e-08 * T3 - 1.78312692e-12 * T4) * - 0.0158649574819139; + species[75] = +3.01465730e-02 - 5.22106304e-05 * T + 3.28390686e-08 * T2 - + 7.13250768e-12 * T3; } else { // species 75: OCH2O2H - result += y[75] * - (+1.15398246e+01 + 5.34291432e-03 * T - 1.81878917e-06 * T2 + - 2.81968625e-10 * T3 - 1.63584348e-14 * T4) * - 0.0158649574819139; + species[75] = +5.34291432e-03 - 3.63757834e-06 * T + 8.45905875e-10 * T2 - + 6.54337392e-14 * T3; } // species with midpoint at T=1371 kelvin if (T < 1371) { // species 77: C3KET21 - result += y[77] * - (+4.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + - 4.70695431e-09 * T3 - 3.69753807e-13 * T4) * - 0.0111014898199338; + species[77] = +3.57076837e-02 - 3.89424108e-05 * T + 1.41208629e-08 * T2 - + 1.47901523e-12 * T3; } else { // species 77: C3KET21 - result += y[77] * - (+1.56377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + - 8.07076119e-10 * T3 - 4.75295650e-14 * T4) * - 0.0111014898199338; + species[77] = +1.44059342e-02 - 1.01761616e-05 * T + 2.42122836e-09 * T2 - + 1.90118260e-13 * T3; } // species with midpoint at T=1452 kelvin if (T < 1452) { // species 78: HOCH2O - result += y[78] * - (+4.11183145e+00 + 7.53850697e-03 * T + 3.77337370e-06 * T2 - - 5.38746005e-09 * T3 + 1.45615887e-12 * T4) * - 0.0212616673399528; + species[78] = +7.53850697e-03 + 7.54674740e-06 * T - 1.61623802e-08 * T2 + + 5.82463548e-12 * T3; } else { // species 78: HOCH2O - result += y[78] * - (+6.39521515e+00 + 7.43673043e-03 * T - 2.50422354e-06 * T2 + - 3.84879712e-10 * T3 - 2.21778689e-14 * T4) * - 0.0212616673399528; + species[78] = +7.43673043e-03 - 5.00844708e-06 * T + 1.15463914e-09 * T2 - + 8.87114756e-14 * T3; } // species with midpoint at T=1383 kelvin if (T < 1383) { // species 87: C2H5O2H - result += y[87] * - (+1.29970294e+00 + 3.65488420e-02 * T - 2.52808875e-05 * T2 + - 9.19746803e-09 * T3 - 1.41362233e-12 * T4) * - 0.0161113617322936; + species[87] = +3.65488420e-02 - 5.05617750e-05 * T + 2.75924041e-08 * T2 - + 5.65448932e-12 * T3; } else { // species 87: C2H5O2H - result += y[87] * - (+1.19442992e+01 + 1.26271597e-02 * T - 4.41776755e-06 * T2 + - 6.96327353e-10 * T3 - 4.08268961e-14 * T4) * - 0.0161113617322936; + species[87] = +1.26271597e-02 - 8.83553510e-06 * T + 2.08898206e-09 * T2 - + 1.63307584e-13 * T3; } // species with midpoint at T=1674 kelvin if (T < 1674) { // species 89: C3H6OH - result += y[89] * - (+1.20494302e+00 + 3.30857885e-02 * T - 1.63893637e-05 * T2 + - 3.18103918e-09 * T3 - 6.84229288e-14 * T4) * - 0.0169239101001895; + species[89] = +3.30857885e-02 - 3.27787274e-05 * T + 9.54311754e-09 * T2 - + 2.73691715e-13 * T3; } else { // species 89: C3H6OH - result += y[89] * - (+9.31287816e+00 + 1.67579212e-02 * T - 5.75555480e-06 * T2 + - 9.00584362e-10 * T3 - 5.26566836e-14 * T4) * - 0.0169239101001895; + species[89] = +1.67579212e-02 - 1.15111096e-05 * T + 2.70175309e-09 * T2 - + 2.10626734e-13 * T3; } // species with midpoint at T=1397 kelvin if (T < 1397) { // species 93: HOC3H6O2 - result += y[93] * - (+3.06954289e+00 + 4.43105640e-02 * T - 3.18636260e-05 * T2 + - 1.26409287e-08 * T3 - 2.12751901e-12 * T4) * - 0.0109786355751707; + species[93] = +4.43105640e-02 - 6.37272520e-05 * T + 3.79227861e-08 * T2 - + 8.51007604e-12 * T3; // species 96: C3H5-A - result += y[96] * - (-5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * - 0.0243468945535997; + species[96] = +3.34559100e-02 - 5.06802054e-05 * T + 3.08597262e-08 * T2 - + 6.93033360e-12 * T3; // species 105: C2H3OOH - result += y[105] * - (+2.14763346e-01 + 4.40080434e-02 * T - 4.59936948e-05 * T2 + - 2.37161965e-08 * T3 - 4.71151482e-12 * T4) * - 0.0166522347299008; + species[105] = +4.40080434e-02 - 9.19873896e-05 * T + 7.11485895e-08 * T2 - + 1.88460593e-11 * T3; } else { // species 93: HOC3H6O2 - result += y[93] * - (+1.42691004e+01 + 1.71837825e-02 * T - 5.83419536e-06 * T2 + - 9.00994191e-10 * T3 - 5.20716210e-14 * T4) * - 0.0109786355751707; + species[93] = +1.71837825e-02 - 1.16683907e-05 * T + 2.70298257e-09 * T2 - + 2.08286484e-13 * T3; // species 96: C3H5-A - result += y[96] * - (+8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * - 0.0243468945535997; + species[96] = +1.12695483e-02 - 7.67585728e-06 * T + 1.78217736e-09 * T2 - + 1.37567212e-13 * T3; // species 105: C2H3OOH - result += y[105] * - (+1.21879394e+01 + 7.54512107e-03 * T - 2.61792475e-06 * T2 + - 4.10374249e-10 * T3 - 2.39697182e-14 * T4) * - 0.0166522347299008; + species[105] = +7.54512107e-03 - 5.23584950e-06 * T + 1.23112275e-09 * T2 - + 9.58788728e-14 * T3; } // species with midpoint at T=1416 kelvin if (T < 1416) { // species 95: C2H4O2H - result += y[95] * - (+3.54721135e+00 + 2.68422848e-02 * T - 1.84606216e-05 * T2 + - 6.70875659e-09 * T3 - 9.95440617e-13 * T4) * - 0.0163773337700622; + species[95] = +2.68422848e-02 - 3.69212432e-05 * T + 2.01262698e-08 * T2 - + 3.98176247e-12 * T3; } else { // species 95: C2H4O2H - result += y[95] * - (+1.04141161e+01 + 1.03535418e-02 * T - 3.40802617e-06 * T2 + - 5.15328200e-10 * T3 - 2.93443242e-14 * T4) * - 0.0163773337700622; + species[95] = +1.03535418e-02 - 6.81605234e-06 * T + 1.54598460e-09 * T2 - + 1.17377297e-13 * T3; } // species with midpoint at T=1400 kelvin if (T < 1400) { // species 97: CH3CHCO - result += y[97] * - (+1.48380119e+00 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + - 1.20499164e-08 * T3 - 2.18365931e-12 * T4) * - 0.0178367579908676; + species[97] = +3.22203013e-02 - 5.40500066e-05 * T + 3.61497492e-08 * T2 - + 8.73463724e-12 * T3; // species 108: C3H4-P - result += y[108] * - (+3.02973000e+00 + 1.49896100e-02 * T - 1.39850000e-06 * T2 - - 3.96961900e-09 * T3 + 1.38821700e-12 * T4) * - 0.0249594409085237; + species[108] = +1.49896100e-02 - 2.79700000e-06 * T - 1.19088570e-08 * T2 + + 5.55286800e-12 * T3; // species 111: C3H4-A - result += y[111] * - (+2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * - 0.0249594409085237; + species[111] = +1.63343700e-02 - 3.52990000e-06 * T - 1.39420950e-08 * T2 + + 6.91652400e-12 * T3; } else { // species 97: CH3CHCO - result += y[97] * - (+1.00219123e+01 + 9.56966300e-03 * T - 3.26221644e-06 * T2 + - 5.05231706e-10 * T3 - 2.92593257e-14 * T4) * - 0.0178367579908676; + species[97] = +9.56966300e-03 - 6.52443288e-06 * T + 1.51569512e-09 * T2 - + 1.17037303e-13 * T3; // species 108: C3H4-P - result += y[108] * - (+9.76810200e+00 + 5.21915100e-03 * T - 3.75314000e-07 * T2 - - 2.99219100e-10 * T3 + 5.10787800e-14 * T4) * - 0.0249594409085237; + species[108] = +5.21915100e-03 - 7.50628000e-07 * T - 8.97657300e-10 * T2 + + 2.04315120e-13 * T3; // species 111: C3H4-A - result += y[111] * - (+9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * - 0.0249594409085237; + species[111] = +5.30213800e-03 - 7.40223600e-07 * T - 9.07915800e-10 * T2 + + 2.03583240e-13 * T3; } // species with midpoint at T=1399 kelvin if (T < 1399) { // species 99: C2H4O1-2 - result += y[99] * - (-1.44361790e+00 + 2.91837107e-02 * T - 1.96805054e-05 * T2 + - 6.67472575e-09 * T3 - 9.02139342e-13 * T4) * - 0.0226999296302181; + species[99] = +2.91837107e-02 - 3.93610108e-05 * T + 2.00241772e-08 * T2 - + 3.60855737e-12 * T3; } else { // species 99: C2H4O1-2 - result += y[99] * - (+6.99485763e+00 + 1.00772459e-02 * T - 3.45220932e-06 * T2 + - 5.36571216e-10 * T3 - 3.11563543e-14 * T4) * - 0.0226999296302181; + species[99] = +1.00772459e-02 - 6.90441864e-06 * T + 1.60971365e-09 * T2 - + 1.24625417e-13 * T3; } // species with midpoint at T=1394 kelvin if (T < 1394) { // species 101: AC3H5OOH - result += y[101] * - (+2.43934647e+00 + 4.02070638e-02 * T - 2.95322679e-05 * T2 + - 1.14715600e-08 * T3 - 1.85170511e-12 * T4) * - 0.0134991023096964; + species[101] = +4.02070638e-02 - 5.90645358e-05 * T + 3.44146800e-08 * T2 - + 7.40682044e-12 * T3; } else { // species 101: AC3H5OOH - result += y[101] * - (+1.36837693e+01 + 1.33968049e-02 * T - 4.61533631e-06 * T2 + - 7.19988958e-10 * T3 - 4.19109988e-14 * T4) * - 0.0134991023096964; + species[101] = +1.33968049e-02 - 9.23067262e-06 * T + 2.15996687e-09 * T2 - + 1.67643995e-13 * T3; } // species with midpoint at T=1492 kelvin if (T < 1492) { // species 103: C2H3O1-2 - result += y[103] * - (-1.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + - 1.00522325e-08 * T3 - 1.61259036e-12 * T4) * - 0.0232315019165989; + species[103] = +2.93455486e-02 - 4.87475100e-05 * T + 3.01566975e-08 * T2 - + 6.45036144e-12 * T3; } else { // species 103: C2H3O1-2 - result += y[103] * - (+6.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + - 3.32190767e-10 * T3 - 1.87124555e-14 * T4) * - 0.0232315019165989; + species[103] = +6.94720501e-03 - 4.46429396e-06 * T + 9.96572301e-10 * T2 - + 7.48498220e-14 * T3; } // species with midpoint at T=1374 kelvin if (T < 1374) { // species 107: CH3COCH3 - result += y[107] * - (+1.30767163e+00 + 2.92021742e-02 * T - 1.19045617e-05 * T2 + - 6.52150087e-10 * T3 + 4.67751203e-13 * T4) * - 0.0172176308539945; + species[107] = +2.92021742e-02 - 2.38091234e-05 * T + 1.95645026e-09 * T2 + + 1.87100481e-12 * T3; } else { // species 107: CH3COCH3 - result += y[107] * - (+9.91421984e+00 + 1.46030709e-02 * T - 5.06085765e-06 * T2 + - 7.92682855e-10 * T3 - 4.62739645e-14 * T4) * - 0.0172176308539945; + species[107] = +1.46030709e-02 - 1.01217153e-05 * T + 2.37804857e-09 * T2 - + 1.85095858e-13 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[118]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[118]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 118; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -10655,12 +10167,12 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species with no change at a midpoint T // species 0: H result += y[0] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.9920634920634921; // species 116: AR result += y[116] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.0250312891113892; @@ -10668,343 +10180,343 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 1: H2 result += y[1] * - (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - + (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * 0.4960317460317460; // species 2: C result += y[2] * - (+1.49858500e+00 + 8.08577700e-05 * T - 2.69769700e-07 * T2 + + (+2.49858500e+00 + 8.08577700e-05 * T - 2.69769700e-07 * T2 + 3.04072900e-10 * T3 - 1.10665200e-13 * T4) * 0.0832570144034635; // species 4: C3H2 result += y[4] * - (+2.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + + (+3.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + 4.26801900e-08 * T3 - 1.48215200e-11 * T4) * 0.0262818996557071; // species 5: O result += y[5] * - (+1.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - + (+2.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * 0.0625039064941559; // species 6: CH result += y[6] * - (+2.20020200e+00 + 2.07287600e-03 * T - 5.13443100e-06 * T2 + + (+3.20020200e+00 + 2.07287600e-03 * T - 5.13443100e-06 * T2 + 5.73389000e-09 * T3 - 1.95553300e-12 * T4) * 0.0768108149627468; // species 9: O2 result += y[9] * - (+2.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + + (+3.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * 0.0312519532470779; // species 14: C2H5 result += y[14] * - (+1.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + + (+2.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + 9.33870300e-10 * T3 - 3.92777300e-12 * T4) * 0.0344091941366733; // species 17: H2O result += y[17] * - (+2.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + + (+3.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * 0.0555092978073827; // species 18: C2H4 result += y[18] * - (-1.86148800e+00 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + + (-8.61488000e-01 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + 2.78515200e-08 * T3 - 9.73787900e-12 * T4) * 0.0356455407428531; // species 21: C2H3 result += y[21] * - (+1.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - + (+2.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - 1.32164200e-09 * T3 - 1.18478400e-12 * T4) * 0.0369740442209569; // species 24: HO2 result += y[24] * - (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * 0.0302975216627280; // species 25: C2H2 result += y[25] * - (+1.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + + (+2.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + 9.07899200e-09 * T3 - 1.91274600e-12 * T4) * 0.0384054074813734; // species 28: H2O2 result += y[28] * - (+2.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - + (+3.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * 0.0293996589639560; // species 29: C2H result += y[29] * - (+1.73770400e+00 + 8.04844600e-03 * T - 9.24431000e-06 * T2 + + (+2.73770400e+00 + 8.04844600e-03 * T - 9.24431000e-06 * T2 + 6.52525900e-09 * T3 - 1.93958000e-12 * T4) * 0.0399520575309628; // species 32: CH3CHO result += y[32] * - (+1.50569500e+00 + 1.33699100e-02 * T + 4.67195300e-06 * T2 - + (+2.50569500e+00 + 1.33699100e-02 * T + 4.67195300e-06 * T2 - 1.12814000e-08 * T3 + 4.26356600e-12 * T4) * 0.0226999296302181; // species 35: CO result += y[35] * - (+2.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + + (+3.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * 0.0357015351660121; // species 36: CH3CO result += y[36] * - (+2.12527800e+00 + 9.77822000e-03 * T + 4.52144800e-06 * T2 - + (+3.12527800e+00 + 9.77822000e-03 * T + 4.52144800e-06 * T2 - 9.00946200e-09 * T3 + 3.19371800e-12 * T4) * 0.0232315019165989; // species 39: CO2 result += y[39] * - (+1.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + + (+2.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * 0.0227226249176305; // species 40: CH2CHO result += y[40] * - (+2.40906200e+00 + 1.07385700e-02 * T + 1.89149200e-06 * T2 - + (+3.40906200e+00 + 1.07385700e-02 * T + 1.89149200e-06 * T2 - 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * 0.0232315019165989; // species 43: CH2O result += y[43] * - (+6.52731000e-01 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + + (+1.65273100e+00 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + 2.05003100e-08 * T3 - 8.41323700e-12 * T4) * 0.0333044694598015; // species 44: CH2CO result += y[44] * - (+1.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - + (+2.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * 0.0237885672145967; // species 47: HCO result += y[47] * - (+1.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + + (+2.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + 1.08982500e-08 * T3 - 4.57488500e-12 * T4) * 0.0344613688055690; // species 48: HCCO result += y[48] * - (+4.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - + (+5.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * 0.0243730044602598; // species 52: HCCOH result += y[52] * - (+2.89946500e+00 + 9.70107500e-03 * T - 3.11930900e-07 * T2 - + (+3.89946500e+00 + 9.70107500e-03 * T - 3.11930900e-07 * T2 - 5.53773200e-09 * T3 + 2.46573200e-12 * T4) * 0.0237885672145967; // species 82: CH3OH result += y[82] * - (+1.66011500e+00 + 7.34150800e-03 * T + 7.17005100e-06 * T2 - + (+2.66011500e+00 + 7.34150800e-03 * T + 7.17005100e-06 * T2 - 8.79319400e-09 * T3 + 2.39057000e-12 * T4) * 0.0312090381374446; // species 86: CH2OH result += y[86] * - (+1.86262800e+00 + 1.00152700e-02 * T - 5.28543600e-07 * T2 - + (+2.86262800e+00 + 1.00152700e-02 * T - 5.28543600e-07 * T2 - 5.13854000e-09 * T3 + 2.24604100e-12 * T4) * 0.0322227234645872; // species 90: CH3O result += y[90] * - (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - 7.37763600e-09 * T3 + 2.07561100e-12 * T4) * 0.0322227234645872; // species 102: CH4 result += y[102] * - (-2.21258500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + + (+7.78741500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * 0.0623324814560868; // species 106: CH3 result += y[106] * - (+1.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + + (+2.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + 1.62182900e-08 * T3 - 5.86495300e-12 * T4) * 0.0665114732291320; // species 109: CH2 result += y[109] * - (+2.76223700e+00 + 1.15981900e-03 * T + 2.48958500e-07 * T2 + + (+3.76223700e+00 + 1.15981900e-03 * T + 2.48958500e-07 * T2 + 8.80083600e-10 * T3 - 7.33243500e-13 * T4) * 0.0712910814857061; // species 112: CH2(S) result += y[112] * - (+2.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + + (+3.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + 2.49255100e-09 * T3 - 1.98126600e-12 * T4) * 0.0712910814857061; // species 114: C3H3 result += y[114] * - (+3.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - + (+4.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * 0.0256036049875823; // species 115: HE result += y[115] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.2498374807187924; // species 117: N2 result += y[117] * - (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * 0.0356964374955379; } else { // species 1: H2 result += y[1] * - (+1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - + (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * 0.4960317460317460; // species 2: C result += y[2] * - (+1.60208700e+00 - 1.78708100e-04 * T + 9.08704100e-08 * T2 - + (+2.60208700e+00 - 1.78708100e-04 * T + 9.08704100e-08 * T2 - 1.14993300e-11 * T3 + 3.31084400e-16 * T4) * 0.0832570144034635; // species 4: C3H2 result += y[4] * - (+6.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - + (+7.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - 6.45559900e-11 * T3 + 1.66388700e-14 * T4) * 0.0262818996557071; // species 5: O result += y[5] * - (+1.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + + (+2.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * 0.0625039064941559; // species 6: CH result += y[6] * - (+1.19622300e+00 + 2.34038100e-03 * T - 7.05820100e-07 * T2 + + (+2.19622300e+00 + 2.34038100e-03 * T - 7.05820100e-07 * T2 + 9.00758200e-11 * T3 - 3.85504000e-15 * T4) * 0.0768108149627468; // species 9: O2 result += y[9] * - (+2.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + + (+3.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * 0.0312519532470779; // species 14: C2H5 result += y[14] * - (+6.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - + (+7.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - 2.34787900e-10 * T3 + 3.88087700e-14 * T4) * 0.0344091941366733; // species 17: H2O result += y[17] * - (+1.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + + (+2.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * 0.0555092978073827; // species 18: C2H4 result += y[18] * - (+2.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + + (+3.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + 7.84460100e-10 * T3 - 5.26684800e-14 * T4) * 0.0356455407428531; // species 21: C2H3 result += y[21] * - (+4.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - + (+5.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - 1.44126700e-10 * T3 + 2.37864400e-14 * T4) * 0.0369740442209569; // species 24: HO2 result += y[24] * - (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * 0.0302975216627280; // species 25: C2H2 result += y[25] * - (+3.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + + (+4.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + 3.28637900e-10 * T3 - 2.15671000e-14 * T4) * 0.0384054074813734; // species 28: H2O2 result += y[28] * - (+3.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + + (+4.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * 0.0293996589639560; // species 29: C2H result += y[29] * - (+2.98636700e+00 + 3.14312300e-03 * T - 1.26724300e-06 * T2 + + (+3.98636700e+00 + 3.14312300e-03 * T - 1.26724300e-06 * T2 + 2.92436300e-10 * T3 - 2.71632000e-14 * T4) * 0.0399520575309628; // species 32: CH3CHO result += y[32] * - (+4.86865000e+00 + 1.07942400e-02 * T - 3.64553000e-06 * T2 + + (+5.86865000e+00 + 1.07942400e-02 * T - 3.64553000e-06 * T2 + 5.41291200e-10 * T3 - 2.89684400e-14 * T4) * 0.0226999296302181; // species 35: CO result += y[35] * - (+2.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + + (+3.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * 0.0357015351660121; // species 36: CH3CO result += y[36] * - (+4.61227900e+00 + 8.44988600e-03 * T - 2.85414700e-06 * T2 + + (+5.61227900e+00 + 8.44988600e-03 * T - 2.85414700e-06 * T2 + 4.23837600e-10 * T3 - 2.26840400e-14 * T4) * 0.0232315019165989; // species 39: CO2 result += y[39] * - (+3.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + + (+4.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * 0.0227226249176305; // species 40: CH2CHO result += y[40] * - (+4.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + + (+5.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * 0.0232315019165989; // species 43: CH2O result += y[43] * - (+1.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + + (+2.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + 4.73715300e-10 * T3 - 3.21251700e-14 * T4) * 0.0333044694598015; // species 44: CH2CO result += y[44] * - (+5.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + + (+6.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * 0.0237885672145967; // species 47: HCO result += y[47] * - (+2.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + + (+3.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + 2.47057300e-10 * T3 - 1.71385100e-14 * T4) * 0.0344613688055690; // species 48: HCCO result += y[48] * - (+5.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - + (+6.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * 0.0243730044602598; // species 52: HCCOH result += y[52] * - (+6.32832400e+00 + 3.33641600e-03 * T - 3.02470500e-07 * T2 - + (+7.32832400e+00 + 3.33641600e-03 * T - 3.02470500e-07 * T2 - 1.78110600e-10 * T3 + 3.24516800e-14 * T4) * 0.0237885672145967; // species 82: CH3OH result += y[82] * - (+3.02906100e+00 + 9.37659300e-03 * T - 3.05025400e-06 * T2 + + (+4.02906100e+00 + 9.37659300e-03 * T - 3.05025400e-06 * T2 + 4.35879300e-10 * T3 - 2.22472300e-14 * T4) * 0.0312090381374446; // species 86: CH2OH result += y[86] * - (+5.32752000e+00 + 3.60827100e-03 * T - 3.20154700e-07 * T2 - + (+6.32752000e+00 + 3.60827100e-03 * T - 3.20154700e-07 * T2 - 1.93875000e-10 * T3 + 3.50970500e-14 * T4) * 0.0322227234645872; // species 90: CH3O result += y[90] * - (+2.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + (+3.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * 0.0322227234645872; // species 102: CH4 result += y[102] * - (+6.83479000e-01 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + + (+1.68347900e+00 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * 0.0623324814560868; // species 106: CH3 result += y[106] * - (+1.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + + (+2.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + 3.78516100e-10 * T3 - 2.45215900e-14 * T4) * 0.0665114732291320; // species 109: CH2 result += y[109] * - (+2.63640800e+00 + 1.93305700e-03 * T - 1.68701600e-07 * T2 - + (+3.63640800e+00 + 1.93305700e-03 * T - 1.68701600e-07 * T2 - 1.00989900e-10 * T3 + 1.80825600e-14 * T4) * 0.0712910814857061; // species 112: CH2(S) result += y[112] * - (+2.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - + (+3.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - 1.10467300e-10 * T3 + 2.02135000e-14 * T4) * 0.0712910814857061; // species 114: C3H3 result += y[114] * - (+7.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - + (+8.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * 0.0256036049875823; // species 115: HE result += y[115] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.2498374807187924; // species 117: N2 result += y[117] * - (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + + (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; } @@ -11013,13 +10525,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1381) { // species 3: CH3COCH2O2H result += y[3] * - (+3.94789761e+00 + 3.60474432e-02 * T - 2.21719933e-05 * T2 + + (+4.94789761e+00 + 3.60474432e-02 * T - 2.21719933e-05 * T2 + 6.98296874e-09 * T3 - 9.21269260e-13 * T4) * 0.0111014898199338; } else { // species 3: CH3COCH2O2H result += y[3] * - (+1.42372810e+01 + 1.44114651e-02 * T - 5.01290009e-06 * T2 + + (+1.52372810e+01 + 1.44114651e-02 * T - 5.01290009e-06 * T2 + 7.87071229e-10 * T3 - 4.60225784e-14 * T4) * 0.0111014898199338; } @@ -11028,13 +10540,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1370) { // species 7: CH3COCH2O result += y[7] * - (+2.72927689e+00 + 2.63943697e-02 * T - 1.09796486e-05 * T2 + + (+3.72927689e+00 + 2.63943697e-02 * T - 1.09796486e-05 * T2 + 8.58185303e-10 * T3 + 3.39474590e-13 * T4) * 0.0136853197574961; } else { // species 7: CH3COCH2O result += y[7] * - (+1.04637586e+01 + 1.32124342e-02 * T - 4.56580495e-06 * T2 + + (+1.14637586e+01 + 1.32124342e-02 * T - 4.56580495e-06 * T2 + 7.13897538e-10 * T3 - 4.16281047e-14 * T4) * 0.0136853197574961; } @@ -11043,13 +10555,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1380) { // species 8: C3H5O result += y[8] * - (+1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + (+1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * 0.0175217269414073; } else { // species 8: C3H5O result += y[8] * - (+9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + (+1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * 0.0175217269414073; } @@ -11058,33 +10570,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1384) { // species 10: C2H6 result += y[10] * - (-1.02528543e+00 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + + (-2.52854344e-02 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + 2.08340901e-09 * T3 - 5.29868616e-14 * T4) * 0.0332557366145660; // species 16: C3H6OOH1-3 result += y[16] * - (+8.83314650e-01 + 4.40156051e-02 * T - 3.07858462e-05 * T2 + + (+1.88331465e+00 + 4.40156051e-02 * T - 3.07858462e-05 * T2 + 1.13214862e-08 * T3 - 1.75323184e-12 * T4) * 0.0133178845872122; // species 46: NC3H7O2 result += y[46] * - (+1.10731492e+00 + 3.96164986e-02 * T - 2.49491599e-05 * T2 + + (+2.10731492e+00 + 3.96164986e-02 * T - 2.49491599e-05 * T2 + 8.59450300e-09 * T3 - 1.31240330e-12 * T4) * 0.0133178845872122; } else { // species 10: C2H6 result += y[10] * - (+5.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + + (+6.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + 6.87391726e-10 * T3 - 3.98901732e-14 * T4) * 0.0332557366145660; // species 16: C3H6OOH1-3 result += y[16] * - (+1.36881564e+01 + 1.49941200e-02 * T - 5.24056505e-06 * T2 + + (+1.46881564e+01 + 1.49941200e-02 * T - 5.24056505e-06 * T2 + 8.25462711e-10 * T3 - 4.83758952e-14 * T4) * 0.0133178845872122; // species 46: NC3H7O2 result += y[46] * - (+1.16327059e+01 + 1.69910726e-02 * T - 5.88866873e-06 * T2 + + (+1.26327059e+01 + 1.69910726e-02 * T - 5.88866873e-06 * T2 + 9.22195396e-10 * T3 - 5.38230675e-14 * T4) * 0.0133178845872122; } @@ -11093,23 +10605,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1393) { // species 11: C2H3CHO result += y[11] * - (-7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + (+2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * 0.0178367579908676; // species 37: CH2OCH2O2H result += y[37] * - (+1.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + + (+2.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + 1.66639333e-08 * T3 - 2.96443312e-12 * T4) * 0.0129770695181614; } else { // species 11: C2H3CHO result += y[11] * - (+9.41849590e+00 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + + (+1.04184959e+01 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + 5.16279203e-10 * T3 - 3.01587291e-14 * T4) * 0.0178367579908676; // species 37: CH2OCH2O2H result += y[37] * - (+1.41191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + + (+1.51191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + 4.99114678e-10 * T3 - 2.91162488e-14 * T4) * 0.0129770695181614; } @@ -11118,33 +10630,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1402) { // species 12: C3H6OOH1-2 result += y[12] * - (+1.87774562e+00 + 3.74166999e-02 * T - 2.36058063e-05 * T2 + + (+2.87774562e+00 + 3.74166999e-02 * T - 2.36058063e-05 * T2 + 7.79930860e-09 * T3 - 1.06042562e-12 * T4) * 0.0133178845872122; // species 15: C2H3CO result += y[15] * - (+3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + (+1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * 0.0181633246149375; // species 49: O2CH2OCH2O2H result += y[49] * - (+9.96405510e-01 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + + (+1.99640551e+00 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + 2.59810540e-08 * T3 - 4.77141005e-12 * T4) * 0.0091695168581567; } else { // species 12: C3H6OOH1-2 result += y[12] * - (+1.14605763e+01 + 1.58889526e-02 * T - 5.32742106e-06 * T2 + + (+1.24605763e+01 + 1.58889526e-02 * T - 5.32742106e-06 * T2 + 8.15818791e-10 * T3 - 4.68723250e-14 * T4) * 0.0133178845872122; // species 15: C2H3CO result += y[15] * - (+8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + (+9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * 0.0181633246149375; // species 49: O2CH2OCH2O2H result += y[49] * - (+1.82038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + + (+1.92038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + 5.63792843e-10 * T3 - 3.28807214e-14 * T4) * 0.0091695168581567; } @@ -11153,13 +10665,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1710) { // species 13: OH result += y[13] * - (+2.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + + (+3.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + 3.64407494e-10 * T3 - 1.00195479e-13 * T4) * 0.0587993179279120; } else { // species 13: OH result += y[13] * - (+1.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + + (+2.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + 1.93750704e-11 * T3 - 3.15759847e-16 * T4) * 0.0587993179279120; } @@ -11168,23 +10680,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1378) { // species 19: C2H5CHO result += y[19] * - (+1.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + + (+2.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + 3.49503947e-09 * T3 - 2.38896627e-13 * T4) * 0.0172176308539945; // species 51: HO2CHO result += y[51] * - (+1.42464726e+00 + 2.19706380e-02 * T - 1.68705546e-05 * T2 + + (+2.42464726e+00 + 2.19706380e-02 * T - 1.68705546e-05 * T2 + 6.25612194e-09 * T3 - 9.11645843e-13 * T4) * 0.0161227911776087; } else { // species 19: C2H5CHO result += y[19] * - (+9.24276950e+00 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + + (+1.02427695e+01 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + 7.38105706e-10 * T3 - 4.27759503e-14 * T4) * 0.0172176308539945; // species 51: HO2CHO result += y[51] * - (+8.87503878e+00 + 4.64663708e-03 * T - 1.67230522e-06 * T2 + + (+9.87503878e+00 + 4.64663708e-03 * T - 1.67230522e-06 * T2 + 2.68624413e-10 * T3 - 1.59595232e-14 * T4) * 0.0161227911776087; } @@ -11193,23 +10705,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1407) { // species 20: C3H6OOH2-1 result += y[20] * - (+1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + (+2.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + 1.72381453e-08 * T3 - 3.07968979e-12 * T4) * 0.0133178845872122; // species 34: C3H6OOH2-2 result += y[34] * - (+1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + (+2.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + 1.72381453e-08 * T3 - 3.07968979e-12 * T4) * 0.0133178845872122; } else { // species 20: C3H6OOH2-1 result += y[20] * - (+1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + (+1.42163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + 7.29133134e-10 * T3 - 4.17761973e-14 * T4) * 0.0133178845872122; // species 34: C3H6OOH2-2 result += y[34] * - (+1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + (+1.42163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + 7.29133134e-10 * T3 - 4.17761973e-14 * T4) * 0.0133178845872122; } @@ -11218,23 +10730,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1373) { // species 22: C2H5CO result += y[22] * - (+1.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + + (+2.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + 2.34701048e-09 * T3 - 5.26843338e-14 * T4) * 0.0175217269414073; // species 84: IC3H7 result += y[84] * - (+5.68965790e-01 + 2.41491224e-02 * T - 4.81474729e-06 * T2 - + (+1.56896579e+00 + 2.41491224e-02 * T - 4.81474729e-06 * T2 - 3.25539206e-09 * T3 + 1.25071492e-12 * T4) * 0.0232077792476038; } else { // species 22: C2H5CO result += y[22] * - (+8.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + + (+9.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + 6.20850617e-10 * T3 - 3.59835225e-14 * T4) * 0.0175217269414073; // species 84: IC3H7 result += y[84] * - (+7.13395737e+00 + 1.58491369e-02 * T - 5.43036998e-06 * T2 + + (+8.13395737e+00 + 1.58491369e-02 * T - 5.43036998e-06 * T2 + 8.43962002e-10 * T3 - 4.89971658e-14 * T4) * 0.0232077792476038; } @@ -11243,43 +10755,43 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1386) { // species 23: C3H6OOH1-2O2 result += y[23] * - (+1.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + + (+2.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + 2.05591557e-08 * T3 - 3.68787387e-12 * T4) * 0.0093383760564038; // species 31: C3H6OOH2-1O2 result += y[31] * - (+1.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + + (+2.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + 2.05591557e-08 * T3 - 3.68787387e-12 * T4) * 0.0093383760564038; // species 81: C3H51-23OOH result += y[81] * - (+1.55619708e+00 + 6.13504487e-02 * T - 5.23205391e-05 * T2 + + (+2.55619708e+00 + 6.13504487e-02 * T - 5.23205391e-05 * T2 + 2.28208029e-08 * T3 - 4.02231508e-12 * T4) * 0.0093383760564038; // species 88: NC3H7 result += y[88] * - (-5.10319897e-01 + 3.17745383e-02 * T - 1.69420751e-05 * T2 + + (+4.89680103e-01 + 3.17745383e-02 * T - 1.69420751e-05 * T2 + 4.27222899e-09 * T3 - 3.88106071e-13 * T4) * 0.0232077792476038; } else { // species 23: C3H6OOH1-2O2 result += y[23] * - (+1.81759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + + (+1.91759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + 8.86880495e-10 * T3 - 5.20877040e-14 * T4) * 0.0093383760564038; // species 31: C3H6OOH2-1O2 result += y[31] * - (+1.81759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + + (+1.91759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + 8.86880495e-10 * T3 - 5.20877040e-14 * T4) * 0.0093383760564038; // species 81: C3H51-23OOH result += y[81] * - (+2.02378169e+01 + 1.39519596e-02 * T - 4.94539222e-06 * T2 + + (+2.12378169e+01 + 1.39519596e-02 * T - 4.94539222e-06 * T2 + 7.86381389e-10 * T3 - 4.63925564e-14 * T4) * 0.0093383760564038; // species 88: NC3H7 result += y[88] * - (+7.87891888e+00 + 1.51926066e-02 * T - 5.19821700e-06 * T2 + + (+8.87891888e+00 + 1.51926066e-02 * T - 5.19821700e-06 * T2 + 8.07099695e-10 * T3 - 4.68244711e-14 * T4) * 0.0232077792476038; } @@ -11288,23 +10800,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1368) { // species 26: CH3OCH3 result += y[26] * - (+5.07634500e-01 + 2.39914228e-02 * T - 8.68910500e-06 * T2 - + (+1.50763450e+00 + 2.39914228e-02 * T - 8.68910500e-06 * T2 - 9.66835762e-11 * T3 + 4.89319361e-13 * T4) * 0.0217065705789142; // species 55: O2CHO result += y[55] * - (+2.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + + (+3.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + 1.01716726e-09 * T3 - 2.87487602e-14 * T4) * 0.0163891438311263; } else { // species 26: CH3OCH3 result += y[26] * - (+7.27745836e+00 + 1.32135539e-02 * T - 4.53264362e-06 * T2 + + (+8.27745836e+00 + 1.32135539e-02 * T - 4.53264362e-06 * T2 + 7.05316507e-10 * T3 - 4.09933283e-14 * T4) * 0.0217065705789142; // species 55: O2CHO result += y[55] * - (+6.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + + (+7.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + 2.59706693e-10 * T3 - 1.52964699e-14 * T4) * 0.0163891438311263; } @@ -11313,33 +10825,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1382) { // species 27: C3H6OOH1-3O2 result += y[27] * - (+2.14864588e+00 + 5.33542571e-02 * T - 4.08330611e-05 * T2 + + (+3.14864588e+00 + 5.33542571e-02 * T - 4.08330611e-05 * T2 + 1.67542220e-08 * T3 - 2.89288326e-12 * T4) * 0.0093383760564038; // species 91: C2H5O2 result += y[91] * - (+1.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + + (+2.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + 5.87951878e-09 * T3 - 9.20899069e-13 * T4) * 0.0163773337700622; // species 104: C3H5-T result += y[104] * - (+1.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + + (+2.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + 4.76906187e-10 * T3 + 2.70398536e-13 * T4) * 0.0243468945535997; } else { // species 27: C3H6OOH1-3O2 result += y[27] * - (+1.75916698e+01 + 1.65328553e-02 * T - 5.81343626e-06 * T2 + + (+1.85916698e+01 + 1.65328553e-02 * T - 5.81343626e-06 * T2 + 9.19396939e-10 * T3 - 5.40320702e-14 * T4) * 0.0093383760564038; // species 91: C2H5O2 result += y[91] * - (+8.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + + (+9.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + 6.77583033e-10 * T3 - 3.95784568e-14 * T4) * 0.0163773337700622; // species 104: C3H5-T result += y[104] * - (+6.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + + (+7.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + 6.18947395e-10 * T3 - 3.58215018e-14 * T4) * 0.0243468945535997; } @@ -11348,23 +10860,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1376) { // species 30: CH3OCH2 result += y[30] * - (+1.91327415e+00 + 2.03364659e-02 * T - 9.59712342e-06 * T2 + + (+2.91327415e+00 + 2.03364659e-02 * T - 9.59712342e-06 * T2 + 2.07478525e-09 * T3 - 1.71343362e-13 * T4) * 0.0221921395441735; // species 59: HOCHO result += y[59] * - (+4.35481850e-01 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + + (+1.43548185e+00 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + 3.32132977e-09 * T3 - 4.02176103e-13 * T4) * 0.0217273221075502; } else { // species 30: CH3OCH2 result += y[30] * - (+7.17137842e+00 + 1.10086181e-02 * T - 3.82352277e-06 * T2 + + (+8.17137842e+00 + 1.10086181e-02 * T - 3.82352277e-06 * T2 + 5.99637202e-10 * T3 - 3.50317513e-14 * T4) * 0.0221921395441735; // species 59: HOCHO result += y[59] * - (+5.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + + (+6.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + 2.89719163e-10 * T3 - 1.70892199e-14 * T4) * 0.0217273221075502; } @@ -11373,33 +10885,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1389) { // species 33: CH3OCH2O2 result += y[33] * - (+1.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + + (+2.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + 1.15730533e-08 * T3 - 1.97130470e-12 * T4) * 0.0129770695181614; // species 42: IC3H7O2H result += y[42] * - (-4.80734430e-01 + 5.32111228e-02 * T - 4.05156892e-05 * T2 + + (+5.19265570e-01 + 5.32111228e-02 * T - 4.05156892e-05 * T2 + 1.63346713e-08 * T3 - 2.73751233e-12 * T4) * 0.0131414679019646; // species 72: C2H5O result += y[72] * - (-5.05579292e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + + (+4.94420708e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * 0.0221921395441735; } else { // species 33: CH3OCH2O2 result += y[33] * - (+1.14249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + + (+1.24249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + 6.35310809e-10 * T3 - 3.69427867e-14 * T4) * 0.0129770695181614; // species 42: IC3H7O2H result += y[42] * - (+1.47046391e+01 + 1.65924516e-02 * T - 5.77250934e-06 * T2 + + (+1.57046391e+01 + 1.65924516e-02 * T - 5.77250934e-06 * T2 + 9.06453070e-10 * T3 - 5.30084111e-14 * T4) * 0.0131414679019646; // species 72: C2H5O result += y[72] * - (+6.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + + (+7.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + 5.94414105e-10 * T3 - 3.43894538e-14 * T4) * 0.0221921395441735; } @@ -11408,23 +10920,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1385) { // species 38: NC3H7O2H result += y[38] * - (+1.33666960e-01 + 4.84919904e-02 * T - 3.31801457e-05 * T2 + + (+1.13366696e+00 + 4.84919904e-02 * T - 3.31801457e-05 * T2 + 1.19308278e-08 * T3 - 1.80905372e-12 * T4) * 0.0131414679019646; // species 98: CH3O2 result += y[98] * - (+3.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + + (+4.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + 2.09409267e-10 * T3 + 4.18339103e-14 * T4) * 0.0212616673399528; } else { // species 38: NC3H7O2H result += y[38] * - (+1.40895501e+01 + 1.71714707e-02 * T - 5.98498879e-06 * T2 + + (+1.50895501e+01 + 1.71714707e-02 * T - 5.98498879e-06 * T2 + 9.40964412e-10 * T3 - 5.50728381e-14 * T4) * 0.0131414679019646; // species 98: CH3O2 result += y[98] * - (+4.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + + (+5.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + 4.13891337e-10 * T3 - 2.39007330e-14 * T4) * 0.0212616673399528; } @@ -11433,33 +10945,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1392) { // species 41: CH3OCH2O2H result += y[41] * - (+1.98557610e-01 + 4.59060764e-02 * T - 3.66252420e-05 * T2 + + (+1.19855761e+00 + 4.59060764e-02 * T - 3.66252420e-05 * T2 + 1.49318970e-08 * T3 - 2.46057445e-12 * T4) * 0.0128095097800607; // species 79: SC2H4OH result += y[79] * - (+9.14964770e-01 + 2.45693145e-02 * T - 1.63075399e-05 * T2 + + (+1.91496477e+00 + 2.45693145e-02 * T - 1.63075399e-05 * T2 + 6.12282361e-09 * T3 - 1.00784363e-12 * T4) * 0.0221921395441735; // species 83: O2C2H4OH result += y[83] * - (+3.11839445e+00 + 2.72240632e-02 * T - 1.60824430e-05 * T2 + + (+4.11839445e+00 + 2.72240632e-02 * T - 1.60824430e-05 * T2 + 5.17033408e-09 * T3 - 7.31610168e-13 * T4) * 0.0129770695181614; } else { // species 41: CH3OCH2O2H result += y[41] * - (+1.39370964e+01 + 1.19465829e-02 * T - 4.12746359e-06 * T2 + + (+1.49370964e+01 + 1.19465829e-02 * T - 4.12746359e-06 * T2 + 6.45422590e-10 * T3 - 3.76427939e-14 * T4) * 0.0128095097800607; // species 79: SC2H4OH result += y[79] * - (+6.83524517e+00 + 1.08808198e-02 * T - 3.68694127e-06 * T2 + + (+7.83524517e+00 + 1.08808198e-02 * T - 3.68694127e-06 * T2 + 5.68601361e-10 * T3 - 3.28288951e-14 * T4) * 0.0221921395441735; // species 83: O2C2H4OH result += y[83] * - (+9.74326590e+00 + 1.30957787e-02 * T - 4.45370088e-06 * T2 + + (+1.07432659e+01 + 1.30957787e-02 * T - 4.45370088e-06 * T2 + 6.88548738e-10 * T3 - 3.98230113e-14 * T4) * 0.0129770695181614; } @@ -11468,13 +10980,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 2012) { // species 45: CH3OCH2O result += y[45] * - (+2.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - + (+3.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - 2.41484158e-10 * T3 + 4.51914496e-13 * T4) * 0.0163773337700622; } else { // species 45: CH3OCH2O result += y[45] * - (+7.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + + (+8.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + 7.77766193e-10 * T3 - 4.62633624e-14 * T4) * 0.0163773337700622; } @@ -11483,33 +10995,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1388) { // species 50: IC3H7O2 result += y[50] * - (+4.99416390e-01 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + + (+1.49941639e+00 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + 1.29687136e-08 * T3 - 2.23370569e-12 * T4) * 0.0133178845872122; // species 70: C3KET12 result += y[70] * - (+1.05072380e-01 + 5.27396706e-02 * T - 4.31805774e-05 * T2 + + (+1.10507238e+00 + 5.27396706e-02 * T - 4.31805774e-05 * T2 + 1.81618292e-08 * T3 - 3.10535568e-12 * T4) * 0.0111014898199338; // species 92: C3H6 result += y[92] * - (-6.05384556e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + (+3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * 0.0237636938285687; } else { // species 50: IC3H7O2 result += y[50] * - (+1.22493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + + (+1.32493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + 8.87336340e-10 * T3 - 5.17361535e-14 * T4) * 0.0133178845872122; // species 70: C3KET12 result += y[70] * - (+1.60756225e+01 + 1.31013491e-02 * T - 4.61949408e-06 * T2 + + (+1.70756225e+01 + 1.31013491e-02 * T - 4.61949408e-06 * T2 + 7.31991329e-10 * T3 - 4.30788679e-14 * T4) * 0.0111014898199338; // species 92: C3H6 result += y[92] * - (+7.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + (+8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * 0.0237636938285687; } @@ -11518,23 +11030,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1387) { // species 53: HO2CH2OCHO result += y[53] * - (+2.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + + (+3.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + 1.34360117e-08 * T3 - 2.18601580e-12 * T4) * 0.0108636610537751; // species 80: C3H8 result += y[80] * - (-1.29354676e+00 + 3.63870253e-02 * T - 1.95049623e-05 * T2 + + (-2.93546760e-01 + 3.63870253e-02 * T - 1.95049623e-05 * T2 + 4.95900425e-09 * T3 - 4.55919788e-13 * T4) * 0.0226772796335352; } else { // species 53: HO2CH2OCHO result += y[53] * - (+1.54584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + + (+1.64584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + 4.85596908e-10 * T3 - 2.87316334e-14 * T4) * 0.0108636610537751; // species 80: C3H8 result += y[80] * - (+8.30903615e+00 + 1.73199401e-02 * T - 5.92006308e-06 * T2 + + (+9.30903615e+00 + 1.73199401e-02 * T - 5.92006308e-06 * T2 + 9.18549779e-10 * T3 - 5.32650089e-14 * T4) * 0.0226772796335352; } @@ -11543,33 +11055,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1390) { // species 54: NC3H7O result += y[54] * - (-7.10293486e-01 + 3.93075560e-02 * T - 2.48069355e-05 * T2 + + (+2.89706514e-01 + 3.93075560e-02 * T - 2.48069355e-05 * T2 + 8.07083573e-09 * T3 - 1.07998290e-12 * T4) * 0.0169239101001895; // species 94: CH3O2H result += y[94] * - (+2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + (+3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * 0.0208155533814866; // species 100: C3H5-S result += y[100] * - (+3.28073350e-01 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + + (+1.32807335e+00 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + 4.74345565e-09 * T3 - 6.24666084e-13 * T4) * 0.0243468945535997; } else { // species 54: NC3H7O result += y[54] * - (+1.00130308e+01 + 1.58110271e-02 * T - 5.38743215e-06 * T2 + + (+1.10130308e+01 + 1.58110271e-02 * T - 5.38743215e-06 * T2 + 8.34264825e-10 * T3 - 4.83147349e-14 * T4) * 0.0169239101001895; // species 94: CH3O2H result += y[94] * - (+7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + (+8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * 0.0208155533814866; // species 100: C3H5-S result += y[100] * - (+6.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + + (+7.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + 5.93982677e-10 * T3 - 3.43567175e-14 * T4) * 0.0243468945535997; } @@ -11578,53 +11090,53 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1391) { // species 56: CH3CO3H result += y[56] * - (+1.24135876e+00 + 3.37963514e-02 * T - 2.53887482e-05 * T2 + + (+2.24135876e+00 + 3.37963514e-02 * T - 2.53887482e-05 * T2 + 9.67583587e-09 * T3 - 1.49266157e-12 * T4) * 0.0131490710181326; // species 60: CH3CO3 result += y[60] * - (+2.60373432e+00 + 2.70080341e-02 * T - 2.08293438e-05 * T2 + + (+3.60373432e+00 + 2.70080341e-02 * T - 2.08293438e-05 * T2 + 8.50541104e-09 * T3 - 1.43846110e-12 * T4) * 0.0133256932691923; // species 68: C2H5OH result += y[68] * - (-5.76850955e-01 + 2.92858167e-02 * T - 1.73845099e-05 * T2 + + (+4.23149045e-01 + 2.92858167e-02 * T - 1.73845099e-05 * T2 + 5.33639892e-09 * T3 - 6.74917252e-13 * T4) * 0.0217065705789142; // species 76: PC2H4OH result += y[76] * - (+1.77147110e-01 + 2.48115685e-02 * T - 1.50299503e-05 * T2 + + (+1.17714711e+00 + 2.48115685e-02 * T - 1.50299503e-05 * T2 + 4.79006785e-09 * T3 - 6.40994211e-13 * T4) * 0.0221921395441735; // species 110: CH3COCH2 result += y[110] * - (+8.03391870e-01 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + + (+1.80339187e+00 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + 6.38199034e-09 * T3 - 8.66103180e-13 * T4) * 0.0175217269414073; } else { // species 56: CH3CO3H result += y[56] * - (+1.15060485e+01 + 9.47789695e-03 * T - 3.30402246e-06 * T2 + + (+1.25060485e+01 + 9.47789695e-03 * T - 3.30402246e-06 * T2 + 5.19630793e-10 * T3 - 3.04233568e-14 * T4) * 0.0131490710181326; // species 60: CH3CO3 result += y[60] * - (+1.02522498e+01 + 8.33652672e-03 * T - 2.89014530e-06 * T2 + + (+1.12522498e+01 + 8.33652672e-03 * T - 2.89014530e-06 * T2 + 4.52781734e-10 * T3 - 2.64354456e-14 * T4) * 0.0133256932691923; // species 68: C2H5OH result += y[68] * - (+6.95264841e+00 + 1.31574144e-02 * T - 4.43693359e-06 * T2 + + (+7.95264841e+00 + 1.31574144e-02 * T - 4.43693359e-06 * T2 + 6.82201160e-10 * T3 - 3.93096335e-14 * T4) * 0.0217065705789142; // species 76: PC2H4OH result += y[76] * - (+6.52241939e+00 + 1.10492715e-02 * T - 3.72576465e-06 * T2 + + (+7.52241939e+00 + 1.10492715e-02 * T - 3.72576465e-06 * T2 + 5.72827397e-10 * T3 - 3.30061759e-14 * T4) * 0.0221921395441735; // species 110: CH3COCH2 result += y[110] * - (+9.23039750e+00 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + + (+1.02303975e+01 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + 6.25205246e-10 * T3 - 3.63784362e-14 * T4) * 0.0175217269414073; } @@ -11633,13 +11145,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1475) { // species 57: OCH2OCHO result += y[57] * - (+4.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - + (+5.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - 6.10456923e-09 * T3 + 1.94661801e-12 * T4) * 0.0133256932691923; } else { // species 57: OCH2OCHO result += y[57] * - (+1.10233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + + (+1.20233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + 4.67340384e-10 * T3 - 2.77375525e-14 * T4) * 0.0133256932691923; } @@ -11648,23 +11160,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1395) { // species 58: IC3H7O result += y[58] * - (-1.10036958e+00 + 4.31118928e-02 * T - 3.10631817e-05 * T2 + + (-1.00369576e-01 + 4.31118928e-02 * T - 3.10631817e-05 * T2 + 1.20668364e-08 * T3 - 1.97214967e-12 * T4) * 0.0169239101001895; // species 64: CH3CO2 result += y[64] * - (+3.74407680e-01 + 2.49115604e-02 * T - 1.74308894e-05 * T2 + + (+1.37440768e+00 + 2.49115604e-02 * T - 1.74308894e-05 * T2 + 6.24799508e-09 * T3 - 9.09516835e-13 * T4) * 0.0169365219158594; } else { // species 58: IC3H7O result += y[58] * - (+1.04592753e+01 + 1.55902812e-02 * T - 5.34443227e-06 * T2 + + (+1.14592753e+01 + 1.55902812e-02 * T - 5.34443227e-06 * T2 + 8.30858106e-10 * T3 - 4.82455289e-14 * T4) * 0.0169239101001895; // species 64: CH3CO2 result += y[64] * - (+7.54059736e+00 + 8.32951214e-03 * T - 2.84722010e-06 * T2 + + (+8.54059736e+00 + 8.32951214e-03 * T - 2.84722010e-06 * T2 + 4.41927196e-10 * T3 - 2.56373394e-14 * T4) * 0.0169365219158594; } @@ -11673,13 +11185,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1603) { // species 61: HOCH2OCO result += y[61] * - (+5.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - + (+6.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - 6.10154921e-09 * T3 + 1.79820559e-12 * T4) * 0.0133256932691923; } else { // species 61: HOCH2OCO result += y[61] * - (+1.03737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + + (+1.13737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + 4.66695616e-10 * T3 - 2.76276823e-14 * T4) * 0.0133256932691923; } @@ -11688,43 +11200,43 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1379) { // species 62: C3H6O1-2 result += y[62] * - (-2.21988153e+00 + 4.28578772e-02 * T - 3.17530249e-05 * T2 + + (-1.21988153e+00 + 4.28578772e-02 * T - 3.17530249e-05 * T2 + 1.21763736e-08 * T3 - 1.94154303e-12 * T4) * 0.0172176308539945; // species 74: C3KET13 result += y[74] * - (+2.55241022e+00 + 4.18720270e-02 * T - 2.94550370e-05 * T2 + + (+3.55241022e+00 + 4.18720270e-02 * T - 2.94550370e-05 * T2 + 1.09982900e-08 * T3 - 1.75045977e-12 * T4) * 0.0111014898199338; // species 85: C3H52-13OOH result += y[85] * - (+3.12253742e+00 + 5.19553611e-02 * T - 3.83733727e-05 * T2 + + (+4.12253742e+00 + 5.19553611e-02 * T - 3.83733727e-05 * T2 + 1.45851637e-08 * T3 - 2.29820536e-12 * T4) * 0.0093383760564038; // species 113: CH3COCH2O2 result += y[113] * - (+4.95535468e+00 + 2.70255205e-02 * T - 1.37385031e-05 * T2 + + (+5.95535468e+00 + 2.70255205e-02 * T - 1.37385031e-05 * T2 + 3.53735851e-09 * T3 - 4.03922557e-13 * T4) * 0.0112271247333558; } else { // species 62: C3H6O1-2 result += y[62] * - (+1.09825289e+01 + 1.23964696e-02 * T - 4.39113813e-06 * T2 + + (+1.19825289e+01 + 1.23964696e-02 * T - 4.39113813e-06 * T2 + 6.97911182e-10 * T3 - 4.11585127e-14 * T4) * 0.0172176308539945; // species 74: C3KET13 result += y[74] * - (+1.48927479e+01 + 1.40990923e-02 * T - 4.96118851e-06 * T2 + + (+1.58927479e+01 + 1.40990923e-02 * T - 4.96118851e-06 * T2 + 7.84992198e-10 * T3 - 4.61488928e-14 * T4) * 0.0111014898199338; // species 85: C3H52-13OOH result += y[85] * - (+1.92817964e+01 + 1.48155431e-02 * T - 5.25503386e-06 * T2 + + (+2.02817964e+01 + 1.48155431e-02 * T - 5.25503386e-06 * T2 + 8.35963453e-10 * T3 - 4.93308915e-14 * T4) * 0.0093383760564038; // species 113: CH3COCH2O2 result += y[113] * - (+1.17690342e+01 + 1.42554828e-02 * T - 4.92821461e-06 * T2 + + (+1.27690342e+01 + 1.42554828e-02 * T - 4.92821461e-06 * T2 + 7.70448921e-10 * T3 - 4.49110534e-14 * T4) * 0.0112271247333558; } @@ -11733,13 +11245,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1690) { // species 63: OCHO result += y[63] * - (+3.52134520e-01 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + + (+1.35213452e+00 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + 3.73679840e-09 * T3 - 4.81014498e-13 * T4) * 0.0222138303307639; } else { // species 63: OCHO result += y[63] * - (+5.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + + (+6.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + 2.36429200e-10 * T3 - 1.44167651e-14 * T4) * 0.0222138303307639; } @@ -11748,13 +11260,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1686) { // species 65: CH3OCHO result += y[65] * - (+2.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - + (+3.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - 7.28186203e-10 * T3 + 5.62130216e-13 * T4) * 0.0166522347299008; } else { // species 65: CH3OCHO result += y[65] * - (+7.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + + (+8.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + 7.02533059e-10 * T3 - 4.24333552e-14 * T4) * 0.0166522347299008; } @@ -11763,13 +11275,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 2035) { // species 66: C3H6O1-3 result += y[66] * - (-3.75717996e+00 + 4.26371602e-02 * T - 2.56831231e-05 * T2 + + (-2.75717996e+00 + 4.26371602e-02 * T - 2.56831231e-05 * T2 + 6.62981208e-09 * T3 - 5.31193325e-13 * T4) * 0.0172176308539945; } else { // species 66: C3H6O1-3 result += y[66] * - (+9.23639530e+00 + 1.50514705e-02 * T - 5.63636534e-06 * T2 + + (+1.02363953e+01 + 1.50514705e-02 * T - 5.63636534e-06 * T2 + 9.32463455e-10 * T3 - 5.66102441e-14 * T4) * 0.0172176308539945; } @@ -11778,13 +11290,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1422) { // species 67: HOCH2O2H result += y[67] * - (+8.57166930e-01 + 3.23153132e-02 * T - 2.69928902e-05 * T2 + + (+1.85716693e+00 + 3.23153132e-02 * T - 2.69928902e-05 * T2 + 1.11694484e-08 * T3 - 1.81284103e-12 * T4) * 0.0156152404747033; } else { // species 67: HOCH2O2H result += y[67] * - (+1.06303827e+01 + 7.15133688e-03 * T - 2.39035030e-06 * T2 + + (+1.16303827e+01 + 7.15133688e-03 * T - 2.39035030e-06 * T2 + 3.65772791e-10 * T3 - 2.10199524e-14 * T4) * 0.0156152404747033; } @@ -11793,13 +11305,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1601) { // species 69: CH3OCO result += y[69] * - (+3.16215406e+00 + 1.38037511e-02 * T - 3.08486109e-07 * T2 - + (+4.16215406e+00 + 1.38037511e-02 * T - 3.08486109e-07 * T2 - 4.56430814e-09 * T3 + 1.46909632e-12 * T4) * 0.0169365219158594; } else { // species 69: CH3OCO result += y[69] * - (+8.73659803e+00 + 7.42432713e-03 * T - 2.65641779e-06 * T2 + + (+9.73659803e+00 + 7.42432713e-03 * T - 2.65641779e-06 * T2 + 4.25031143e-10 * T3 - 2.51824924e-14 * T4) * 0.0169365219158594; } @@ -11808,13 +11320,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1412) { // species 71: HOCH2O2 result += y[71] * - (+1.85441621e+00 + 2.33663535e-02 * T - 1.88115990e-05 * T2 + + (+2.85441621e+00 + 2.33663535e-02 * T - 1.88115990e-05 * T2 + 7.96709515e-09 * T3 - 1.36346618e-12 * T4) * 0.0158649574819139; } else { // species 71: HOCH2O2 result += y[71] * - (+8.04545938e+00 + 7.15223373e-03 * T - 2.37005676e-06 * T2 + + (+9.04545938e+00 + 7.15223373e-03 * T - 2.37005676e-06 * T2 + 3.60083481e-10 * T3 - 2.05750228e-14 * T4) * 0.0158649574819139; } @@ -11823,13 +11335,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 2018) { // species 73: CH2OCHO result += y[73] * - (+2.22498899e+00 + 1.90239604e-02 * T - 9.55384264e-06 * T2 + + (+3.22498899e+00 + 1.90239604e-02 * T - 9.55384264e-06 * T2 + 1.70721984e-09 * T3 + 8.54934709e-15 * T4) * 0.0169365219158594; } else { // species 73: CH2OCHO result += y[73] * - (+7.44397265e+00 + 8.81405857e-03 * T - 3.23029618e-06 * T2 + + (+8.44397265e+00 + 8.81405857e-03 * T - 3.23029618e-06 * T2 + 5.26923491e-10 * T3 - 3.16806839e-14 * T4) * 0.0169365219158594; } @@ -11838,13 +11350,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1420) { // species 75: OCH2O2H result += y[75] * - (+9.38230750e-01 + 3.01465730e-02 * T - 2.61053152e-05 * T2 + + (+1.93823075e+00 + 3.01465730e-02 * T - 2.61053152e-05 * T2 + 1.09463562e-08 * T3 - 1.78312692e-12 * T4) * 0.0158649574819139; } else { // species 75: OCH2O2H result += y[75] * - (+1.05398246e+01 + 5.34291432e-03 * T - 1.81878917e-06 * T2 + + (+1.15398246e+01 + 5.34291432e-03 * T - 1.81878917e-06 * T2 + 2.81968625e-10 * T3 - 1.63584348e-14 * T4) * 0.0158649574819139; } @@ -11853,13 +11365,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1371) { // species 77: C3KET21 result += y[77] * - (+3.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + + (+4.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + 4.70695431e-09 * T3 - 3.69753807e-13 * T4) * 0.0111014898199338; } else { // species 77: C3KET21 result += y[77] * - (+1.46377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + + (+1.56377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + 8.07076119e-10 * T3 - 4.75295650e-14 * T4) * 0.0111014898199338; } @@ -11868,13 +11380,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1452) { // species 78: HOCH2O result += y[78] * - (+3.11183145e+00 + 7.53850697e-03 * T + 3.77337370e-06 * T2 - + (+4.11183145e+00 + 7.53850697e-03 * T + 3.77337370e-06 * T2 - 5.38746005e-09 * T3 + 1.45615887e-12 * T4) * 0.0212616673399528; } else { // species 78: HOCH2O result += y[78] * - (+5.39521515e+00 + 7.43673043e-03 * T - 2.50422354e-06 * T2 + + (+6.39521515e+00 + 7.43673043e-03 * T - 2.50422354e-06 * T2 + 3.84879712e-10 * T3 - 2.21778689e-14 * T4) * 0.0212616673399528; } @@ -11883,13 +11395,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1383) { // species 87: C2H5O2H result += y[87] * - (+2.99702940e-01 + 3.65488420e-02 * T - 2.52808875e-05 * T2 + + (+1.29970294e+00 + 3.65488420e-02 * T - 2.52808875e-05 * T2 + 9.19746803e-09 * T3 - 1.41362233e-12 * T4) * 0.0161113617322936; } else { // species 87: C2H5O2H result += y[87] * - (+1.09442992e+01 + 1.26271597e-02 * T - 4.41776755e-06 * T2 + + (+1.19442992e+01 + 1.26271597e-02 * T - 4.41776755e-06 * T2 + 6.96327353e-10 * T3 - 4.08268961e-14 * T4) * 0.0161113617322936; } @@ -11898,13 +11410,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1674) { // species 89: C3H6OH result += y[89] * - (+2.04943020e-01 + 3.30857885e-02 * T - 1.63893637e-05 * T2 + + (+1.20494302e+00 + 3.30857885e-02 * T - 1.63893637e-05 * T2 + 3.18103918e-09 * T3 - 6.84229288e-14 * T4) * 0.0169239101001895; } else { // species 89: C3H6OH result += y[89] * - (+8.31287816e+00 + 1.67579212e-02 * T - 5.75555480e-06 * T2 + + (+9.31287816e+00 + 1.67579212e-02 * T - 5.75555480e-06 * T2 + 9.00584362e-10 * T3 - 5.26566836e-14 * T4) * 0.0169239101001895; } @@ -11913,33 +11425,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1397) { // species 93: HOC3H6O2 result += y[93] * - (+2.06954289e+00 + 4.43105640e-02 * T - 3.18636260e-05 * T2 + + (+3.06954289e+00 + 4.43105640e-02 * T - 3.18636260e-05 * T2 + 1.26409287e-08 * T3 - 2.12751901e-12 * T4) * 0.0109786355751707; // species 96: C3H5-A result += y[96] * - (-1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + (-5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * 0.0243468945535997; // species 105: C2H3OOH result += y[105] * - (-7.85236654e-01 + 4.40080434e-02 * T - 4.59936948e-05 * T2 + + (+2.14763346e-01 + 4.40080434e-02 * T - 4.59936948e-05 * T2 + 2.37161965e-08 * T3 - 4.71151482e-12 * T4) * 0.0166522347299008; } else { // species 93: HOC3H6O2 result += y[93] * - (+1.32691004e+01 + 1.71837825e-02 * T - 5.83419536e-06 * T2 + + (+1.42691004e+01 + 1.71837825e-02 * T - 5.83419536e-06 * T2 + 9.00994191e-10 * T3 - 5.20716210e-14 * T4) * 0.0109786355751707; // species 96: C3H5-A result += y[96] * - (+7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + (+8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * 0.0243468945535997; // species 105: C2H3OOH result += y[105] * - (+1.11879394e+01 + 7.54512107e-03 * T - 2.61792475e-06 * T2 + + (+1.21879394e+01 + 7.54512107e-03 * T - 2.61792475e-06 * T2 + 4.10374249e-10 * T3 - 2.39697182e-14 * T4) * 0.0166522347299008; } @@ -11948,13 +11460,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1416) { // species 95: C2H4O2H result += y[95] * - (+2.54721135e+00 + 2.68422848e-02 * T - 1.84606216e-05 * T2 + + (+3.54721135e+00 + 2.68422848e-02 * T - 1.84606216e-05 * T2 + 6.70875659e-09 * T3 - 9.95440617e-13 * T4) * 0.0163773337700622; } else { // species 95: C2H4O2H result += y[95] * - (+9.41411610e+00 + 1.03535418e-02 * T - 3.40802617e-06 * T2 + + (+1.04141161e+01 + 1.03535418e-02 * T - 3.40802617e-06 * T2 + 5.15328200e-10 * T3 - 2.93443242e-14 * T4) * 0.0163773337700622; } @@ -11963,33 +11475,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1400) { // species 97: CH3CHCO result += y[97] * - (+4.83801190e-01 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + + (+1.48380119e+00 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + 1.20499164e-08 * T3 - 2.18365931e-12 * T4) * 0.0178367579908676; // species 108: C3H4-P result += y[108] * - (+2.02973000e+00 + 1.49896100e-02 * T - 1.39850000e-06 * T2 - + (+3.02973000e+00 + 1.49896100e-02 * T - 1.39850000e-06 * T2 - 3.96961900e-09 * T3 + 1.38821700e-12 * T4) * 0.0249594409085237; // species 111: C3H4-A result += y[111] * - (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + (+2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * 0.0249594409085237; } else { // species 97: CH3CHCO result += y[97] * - (+9.02191230e+00 + 9.56966300e-03 * T - 3.26221644e-06 * T2 + + (+1.00219123e+01 + 9.56966300e-03 * T - 3.26221644e-06 * T2 + 5.05231706e-10 * T3 - 2.92593257e-14 * T4) * 0.0178367579908676; // species 108: C3H4-P result += y[108] * - (+8.76810200e+00 + 5.21915100e-03 * T - 3.75314000e-07 * T2 - + (+9.76810200e+00 + 5.21915100e-03 * T - 3.75314000e-07 * T2 - 2.99219100e-10 * T3 + 5.10787800e-14 * T4) * 0.0249594409085237; // species 111: C3H4-A result += y[111] * - (+8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + (+9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * 0.0249594409085237; } @@ -11998,13 +11510,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1399) { // species 99: C2H4O1-2 result += y[99] * - (-2.44361790e+00 + 2.91837107e-02 * T - 1.96805054e-05 * T2 + + (-1.44361790e+00 + 2.91837107e-02 * T - 1.96805054e-05 * T2 + 6.67472575e-09 * T3 - 9.02139342e-13 * T4) * 0.0226999296302181; } else { // species 99: C2H4O1-2 result += y[99] * - (+5.99485763e+00 + 1.00772459e-02 * T - 3.45220932e-06 * T2 + + (+6.99485763e+00 + 1.00772459e-02 * T - 3.45220932e-06 * T2 + 5.36571216e-10 * T3 - 3.11563543e-14 * T4) * 0.0226999296302181; } @@ -12013,13 +11525,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1394) { // species 101: AC3H5OOH result += y[101] * - (+1.43934647e+00 + 4.02070638e-02 * T - 2.95322679e-05 * T2 + + (+2.43934647e+00 + 4.02070638e-02 * T - 2.95322679e-05 * T2 + 1.14715600e-08 * T3 - 1.85170511e-12 * T4) * 0.0134991023096964; } else { // species 101: AC3H5OOH result += y[101] * - (+1.26837693e+01 + 1.33968049e-02 * T - 4.61533631e-06 * T2 + + (+1.36837693e+01 + 1.33968049e-02 * T - 4.61533631e-06 * T2 + 7.19988958e-10 * T3 - 4.19109988e-14 * T4) * 0.0134991023096964; } @@ -12028,13 +11540,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1492) { // species 103: C2H3O1-2 result += y[103] * - (-2.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + + (-1.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + 1.00522325e-08 * T3 - 1.61259036e-12 * T4) * 0.0232315019165989; } else { // species 103: C2H3O1-2 result += y[103] * - (+5.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + + (+6.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + 3.32190767e-10 * T3 - 1.87124555e-14 * T4) * 0.0232315019165989; } @@ -12043,1708 +11555,1471 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1374) { // species 107: CH3COCH3 result += y[107] * - (+3.07671630e-01 + 2.92021742e-02 * T - 1.19045617e-05 * T2 + + (+1.30767163e+00 + 2.92021742e-02 * T - 1.19045617e-05 * T2 + 6.52150087e-10 * T3 + 4.67751203e-13 * T4) * 0.0172176308539945; } else { // species 107: CH3COCH3 result += y[107] * - (+8.91421984e+00 + 1.46030709e-02 * T - 5.06085765e-06 * T2 + + (+9.91421984e+00 + 1.46030709e-02 * T - 5.06085765e-06 * T2 + 7.92682855e-10 * T3 - 4.62739645e-14 * T4) * 0.0172176308539945; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[118]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[118]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 118; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with no change at a midpoint T // species 0: H - result += - y[0] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716300e+04 * invT) * - 0.9920634920634921; + result += y[0] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.9920634920634921; // species 116: AR - result += - y[116] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * - 0.0250312891113892; + result += y[116] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.0250312891113892; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H2 - result += - y[1] * - (+3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * - 0.4960317460317460; + result += y[1] * + (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - + 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * + 0.4960317460317460; // species 2: C - result += - y[2] * - (+2.49858500e+00 + 4.04288850e-05 * T - 8.99232333e-08 * T2 + - 7.60182250e-11 * T3 - 2.21330400e-14 * T4 + 8.54587800e+04 * invT) * - 0.0832570144034635; + result += y[2] * + (+1.49858500e+00 + 8.08577700e-05 * T - 2.69769700e-07 * T2 + + 3.04072900e-10 * T3 - 1.10665200e-13 * T4) * + 0.0832570144034635; // species 4: C3H2 - result += - y[4] * - (+3.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + - 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + 6.35042100e+04 * invT) * - 0.0262818996557071; + result += y[4] * + (+2.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + + 4.26801900e-08 * T3 - 1.48215200e-11 * T4) * + 0.0262818996557071; // species 5: O - result += - y[5] * - (+2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * - 0.0625039064941559; + result += y[5] * + (+1.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - + 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * + 0.0625039064941559; // species 6: CH - result += - y[6] * - (+3.20020200e+00 + 1.03643800e-03 * T - 1.71147700e-06 * T2 + - 1.43347250e-09 * T3 - 3.91106600e-13 * T4 + 7.04525900e+04 * invT) * - 0.0768108149627468; + result += y[6] * + (+2.20020200e+00 + 2.07287600e-03 * T - 5.13443100e-06 * T2 + + 5.73389000e-09 * T3 - 1.95553300e-12 * T4) * + 0.0768108149627468; // species 9: O2 - result += - y[9] * - (+3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + - 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * - 0.0312519532470779; + result += y[9] * + (+2.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + + 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * + 0.0312519532470779; // species 14: C2H5 - result += - y[14] * - (+2.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + - 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + 1.28704000e+04 * invT) * - 0.0344091941366733; + result += y[14] * + (+1.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + + 9.33870300e-10 * T3 - 3.92777300e-12 * T4) * + 0.0344091941366733; // species 17: H2O - result += - y[17] * - (+3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + - 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * - 0.0555092978073827; + result += y[17] * + (+2.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + + 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * + 0.0555092978073827; // species 18: C2H4 - result += - y[18] * - (-8.61488000e-01 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + - 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + 5.57304600e+03 * invT) * - 0.0356455407428531; + result += y[18] * + (-1.86148800e+00 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + + 2.78515200e-08 * T3 - 9.73787900e-12 * T4) * + 0.0356455407428531; // species 21: C2H3 - result += - y[21] * - (+2.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - - 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + 3.33522500e+04 * invT) * - 0.0369740442209569; + result += y[21] * + (+1.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - + 1.32164200e-09 * T3 - 1.18478400e-12 * T4) * + 0.0369740442209569; // species 24: HO2 - result += - y[24] * - (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * - 0.0302975216627280; + result += y[24] * + (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * + 0.0302975216627280; // species 25: C2H2 - result += - y[25] * - (+2.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + - 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + 2.61244400e+04 * invT) * - 0.0384054074813734; + result += y[25] * + (+1.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + + 9.07899200e-09 * T3 - 1.91274600e-12 * T4) * + 0.0384054074813734; // species 28: H2O2 - result += - y[28] * - (+3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * - 0.0293996589639560; + result += y[28] * + (+2.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - + 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * + 0.0293996589639560; // species 29: C2H - result += - y[29] * - (+2.73770400e+00 + 4.02422300e-03 * T - 3.08143667e-06 * T2 + - 1.63131475e-09 * T3 - 3.87916000e-13 * T4 + 6.68381300e+04 * invT) * - 0.0399520575309628; + result += y[29] * + (+1.73770400e+00 + 8.04844600e-03 * T - 9.24431000e-06 * T2 + + 6.52525900e-09 * T3 - 1.93958000e-12 * T4) * + 0.0399520575309628; // species 32: CH3CHO - result += - y[32] * - (+2.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - - 2.82035000e-09 * T3 + 8.52713200e-13 * T4 - 2.12458900e+04 * invT) * - 0.0226999296302181; + result += y[32] * + (+1.50569500e+00 + 1.33699100e-02 * T + 4.67195300e-06 * T2 - + 1.12814000e-08 * T3 + 4.26356600e-12 * T4) * + 0.0226999296302181; // species 35: CO - result += - y[35] * - (+3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + - 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * - 0.0357015351660121; + result += y[35] * + (+2.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + + 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * + 0.0357015351660121; // species 36: CH3CO - result += - y[36] * - (+3.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - - 2.25236550e-09 * T3 + 6.38743600e-13 * T4 - 4.10850800e+03 * invT) * - 0.0232315019165989; + result += y[36] * + (+2.12527800e+00 + 9.77822000e-03 * T + 4.52144800e-06 * T2 - + 9.00946200e-09 * T3 + 3.19371800e-12 * T4) * + 0.0232315019165989; // species 39: CO2 - result += - y[39] * - (+2.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + - 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * - 0.0227226249176305; + result += y[39] * + (+1.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + + 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * + 0.0227226249176305; // species 40: CH2CHO - result += - y[40] * - (+3.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - - 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147700e+03 * invT) * - 0.0232315019165989; + result += y[40] * + (+2.40906200e+00 + 1.07385700e-02 * T + 1.89149200e-06 * T2 - + 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * + 0.0232315019165989; // species 43: CH2O - result += - y[43] * - (+1.65273100e+00 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + - 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - 1.48654000e+04 * invT) * - 0.0333044694598015; + result += y[43] * + (+6.52731000e-01 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + + 2.05003100e-08 * T3 - 8.41323700e-12 * T4) * + 0.0333044694598015; // species 44: CH2CO - result += - y[44] * - (+2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * - 0.0237885672145967; + result += y[44] * + (+1.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - + 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * + 0.0237885672145967; // species 47: HCO - result += - y[47] * - (+2.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + - 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + 4.15992200e+03 * invT) * - 0.0344613688055690; + result += y[47] * + (+1.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + + 1.08982500e-08 * T3 - 4.57488500e-12 * T4) * + 0.0344613688055690; // species 48: HCCO - result += - y[48] * - (+5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * - 0.0243730044602598; + result += y[48] * + (+4.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - + 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * + 0.0243730044602598; // species 52: HCCOH - result += - y[52] * - (+3.89946500e+00 + 4.85053750e-03 * T - 1.03976967e-07 * T2 - - 1.38443300e-09 * T3 + 4.93146400e-13 * T4 + 8.70119000e+03 * invT) * - 0.0237885672145967; + result += y[52] * + (+2.89946500e+00 + 9.70107500e-03 * T - 3.11930900e-07 * T2 - + 5.53773200e-09 * T3 + 2.46573200e-12 * T4) * + 0.0237885672145967; // species 82: CH3OH - result += - y[82] * - (+2.66011500e+00 + 3.67075400e-03 * T + 2.39001700e-06 * T2 - - 2.19829850e-09 * T3 + 4.78114000e-13 * T4 - 2.53534800e+04 * invT) * - 0.0312090381374446; + result += y[82] * + (+1.66011500e+00 + 7.34150800e-03 * T + 7.17005100e-06 * T2 - + 8.79319400e-09 * T3 + 2.39057000e-12 * T4) * + 0.0312090381374446; // species 86: CH2OH - result += - y[86] * - (+2.86262800e+00 + 5.00763500e-03 * T - 1.76181200e-07 * T2 - - 1.28463500e-09 * T3 + 4.49208200e-13 * T4 - 3.34967900e+03 * invT) * - 0.0322227234645872; + result += y[86] * + (+1.86262800e+00 + 1.00152700e-02 * T - 5.28543600e-07 * T2 - + 5.13854000e-09 * T3 + 2.24604100e-12 * T4) * + 0.0322227234645872; // species 90: CH3O - result += - y[90] * - (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - - 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + 9.78601100e+02 * invT) * - 0.0322227234645872; + result += y[90] * + (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + 7.37763600e-09 * T3 + 2.07561100e-12 * T4) * + 0.0322227234645872; // species 102: CH4 - result += - y[102] * - (+7.78741500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + - 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * - 0.0623324814560868; + result += y[102] * + (-2.21258500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + + 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * + 0.0623324814560868; // species 106: CH3 - result += - y[106] * - (+2.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + - 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + 1.64237800e+04 * invT) * - 0.0665114732291320; + result += y[106] * + (+1.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + + 1.62182900e-08 * T3 - 5.86495300e-12 * T4) * + 0.0665114732291320; // species 109: CH2 - result += - y[109] * - (+3.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + - 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + 4.53679100e+04 * invT) * - 0.0712910814857061; + result += y[109] * + (+2.76223700e+00 + 1.15981900e-03 * T + 2.48958500e-07 * T2 + + 8.80083600e-10 * T3 - 7.33243500e-13 * T4) * + 0.0712910814857061; // species 112: CH2(S) - result += - y[112] * - (+3.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + - 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + 4.98936800e+04 * invT) * - 0.0712910814857061; + result += y[112] * + (+2.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + + 2.49255100e-09 * T3 - 1.98126600e-12 * T4) * + 0.0712910814857061; // species 114: C3H3 - result += - y[114] * - (+4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * - 0.0256036049875823; + result += y[114] * + (+3.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - + 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * + 0.0256036049875823; // species 115: HE - result += - y[115] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * - 0.2498374807187924; + result += y[115] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.2498374807187924; // species 117: N2 - result += - y[117] * - (+3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * - 0.0356964374955379; + result += y[117] * + (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * + 0.0356964374955379; } else { // species 1: H2 - result += - y[1] * - (+2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * - 0.4960317460317460; + result += y[1] * + (+1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - + 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * + 0.4960317460317460; // species 2: C - result += - y[2] * - (+2.60208700e+00 - 8.93540500e-05 * T + 3.02901367e-08 * T2 - - 2.87483250e-12 * T3 + 6.62168800e-17 * T4 + 8.54215400e+04 * invT) * - 0.0832570144034635; + result += y[2] * + (+1.60208700e+00 - 1.78708100e-04 * T + 9.08704100e-08 * T2 - + 1.14993300e-11 * T3 + 3.31084400e-16 * T4) * + 0.0832570144034635; // species 4: C3H2 - result += - y[4] * - (+7.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - - 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + 6.25972200e+04 * invT) * - 0.0262818996557071; + result += y[4] * + (+6.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - + 6.45559900e-11 * T3 + 1.66388700e-14 * T4) * + 0.0262818996557071; // species 5: O - result += - y[5] * - (+2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + - 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * - 0.0625039064941559; + result += y[5] * + (+1.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + + 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * + 0.0625039064941559; // species 6: CH - result += - y[6] * - (+2.19622300e+00 + 1.17019050e-03 * T - 2.35273367e-07 * T2 + - 2.25189550e-11 * T3 - 7.71008000e-16 * T4 + 7.08672300e+04 * invT) * - 0.0768108149627468; + result += y[6] * + (+1.19622300e+00 + 2.34038100e-03 * T - 7.05820100e-07 * T2 + + 9.00758200e-11 * T3 - 3.85504000e-15 * T4) * + 0.0768108149627468; // species 9: O2 - result += - y[9] * - (+3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + - 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * - 0.0312519532470779; + result += y[9] * + (+2.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + + 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * + 0.0312519532470779; // species 14: C2H5 - result += - y[14] * - (+7.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - - 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + 1.06745500e+04 * invT) * - 0.0344091941366733; + result += y[14] * + (+6.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - + 2.34787900e-10 * T3 + 3.88087700e-14 * T4) * + 0.0344091941366733; // species 17: H2O - result += - y[17] * - (+2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + - 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * - 0.0555092978073827; + result += y[17] * + (+1.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + + 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * + 0.0555092978073827; // species 18: C2H4 - result += - y[18] * - (+3.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + - 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + 4.42828900e+03 * invT) * - 0.0356455407428531; + result += y[18] * + (+2.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + + 7.84460100e-10 * T3 - 5.26684800e-14 * T4) * + 0.0356455407428531; // species 21: C2H3 - result += - y[21] * - (+5.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - - 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + 3.18543500e+04 * invT) * - 0.0369740442209569; + result += y[21] * + (+4.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - + 1.44126700e-10 * T3 + 2.37864400e-14 * T4) * + 0.0369740442209569; // species 24: HO2 - result += - y[24] * - (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * - 0.0302975216627280; + result += y[24] * + (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * + 0.0302975216627280; // species 25: C2H2 - result += - y[25] * - (+4.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + - 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + 2.56676600e+04 * invT) * - 0.0384054074813734; + result += y[25] * + (+3.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + + 3.28637900e-10 * T3 - 2.15671000e-14 * T4) * + 0.0384054074813734; // species 28: H2O2 - result += - y[28] * - (+4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + - 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * - 0.0293996589639560; + result += y[28] * + (+3.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + + 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * + 0.0293996589639560; // species 29: C2H - result += - y[29] * - (+3.98636700e+00 + 1.57156150e-03 * T - 4.22414333e-07 * T2 + - 7.31090750e-11 * T3 - 5.43264000e-15 * T4 + 6.65588400e+04 * invT) * - 0.0399520575309628; + result += y[29] * + (+2.98636700e+00 + 3.14312300e-03 * T - 1.26724300e-06 * T2 + + 2.92436300e-10 * T3 - 2.71632000e-14 * T4) * + 0.0399520575309628; // species 32: CH3CHO - result += - y[32] * - (+5.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + - 1.35322800e-10 * T3 - 5.79368800e-15 * T4 - 2.26456900e+04 * invT) * - 0.0226999296302181; + result += y[32] * + (+4.86865000e+00 + 1.07942400e-02 * T - 3.64553000e-06 * T2 + + 5.41291200e-10 * T3 - 2.89684400e-14 * T4) * + 0.0226999296302181; // species 35: CO - result += - y[35] * - (+3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + - 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * - 0.0357015351660121; + result += y[35] * + (+2.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + + 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * + 0.0357015351660121; // species 36: CH3CO - result += - y[36] * - (+5.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + - 1.05959400e-10 * T3 - 4.53680800e-15 * T4 - 5.18786300e+03 * invT) * - 0.0232315019165989; + result += y[36] * + (+4.61227900e+00 + 8.44988600e-03 * T - 2.85414700e-06 * T2 + + 4.23837600e-10 * T3 - 2.26840400e-14 * T4) * + 0.0232315019165989; // species 39: CO2 - result += - y[39] * - (+4.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + - 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * - 0.0227226249176305; + result += y[39] * + (+3.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + + 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * + 0.0227226249176305; // species 40: CH2CHO - result += - y[40] * - (+5.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + - 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * - 0.0232315019165989; + result += y[40] * + (+4.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + + 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * + 0.0232315019165989; // species 43: CH2O - result += - y[43] * - (+2.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + - 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - 1.53203700e+04 * invT) * - 0.0333044694598015; + result += y[43] * + (+1.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + + 4.73715300e-10 * T3 - 3.21251700e-14 * T4) * + 0.0333044694598015; // species 44: CH2CO - result += - y[44] * - (+6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + - 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * - 0.0237885672145967; + result += y[44] * + (+5.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + + 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * + 0.0237885672145967; // species 47: HCO - result += - y[47] * - (+3.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + - 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + 3.91632400e+03 * invT) * - 0.0344613688055690; + result += y[47] * + (+2.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + + 2.47057300e-10 * T3 - 1.71385100e-14 * T4) * + 0.0344613688055690; // species 48: HCCO - result += - y[48] * - (+6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * - 0.0243730044602598; + result += y[48] * + (+5.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - + 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * + 0.0243730044602598; // species 52: HCCOH - result += - y[52] * - (+7.32832400e+00 + 1.66820800e-03 * T - 1.00823500e-07 * T2 - - 4.45276500e-11 * T3 + 6.49033600e-15 * T4 + 7.59825800e+03 * invT) * - 0.0237885672145967; + result += y[52] * + (+6.32832400e+00 + 3.33641600e-03 * T - 3.02470500e-07 * T2 - + 1.78110600e-10 * T3 + 3.24516800e-14 * T4) * + 0.0237885672145967; // species 82: CH3OH - result += - y[82] * - (+4.02906100e+00 + 4.68829650e-03 * T - 1.01675133e-06 * T2 + - 1.08969825e-10 * T3 - 4.44944600e-15 * T4 - 2.61579100e+04 * invT) * - 0.0312090381374446; + result += y[82] * + (+3.02906100e+00 + 9.37659300e-03 * T - 3.05025400e-06 * T2 + + 4.35879300e-10 * T3 - 2.22472300e-14 * T4) * + 0.0312090381374446; // species 86: CH2OH - result += - y[86] * - (+6.32752000e+00 + 1.80413550e-03 * T - 1.06718233e-07 * T2 - - 4.84687500e-11 * T3 + 7.01941000e-15 * T4 - 4.47450900e+03 * invT) * - 0.0322227234645872; + result += y[86] * + (+5.32752000e+00 + 3.60827100e-03 * T - 3.20154700e-07 * T2 - + 1.93875000e-10 * T3 + 3.50970500e-14 * T4) * + 0.0322227234645872; // species 90: CH3O - result += - y[90] * - (+3.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + - 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832500e+02 * invT) * - 0.0322227234645872; + result += y[90] * + (+2.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * + 0.0322227234645872; // species 102: CH4 - result += - y[102] * - (+1.68347900e+00 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + - 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * - 0.0623324814560868; + result += y[102] * + (+6.83479000e-01 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + + 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * + 0.0623324814560868; // species 106: CH3 - result += - y[106] * - (+2.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + - 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + 1.64378100e+04 * invT) * - 0.0665114732291320; + result += y[106] * + (+1.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + + 3.78516100e-10 * T3 - 2.45215900e-14 * T4) * + 0.0665114732291320; // species 109: CH2 - result += - y[109] * - (+3.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - - 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + 4.53413400e+04 * invT) * - 0.0712910814857061; + result += y[109] * + (+2.63640800e+00 + 1.93305700e-03 * T - 1.68701600e-07 * T2 - + 1.00989900e-10 * T3 + 1.80825600e-14 * T4) * + 0.0712910814857061; // species 112: CH2(S) - result += - y[112] * - (+3.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - - 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + 4.98497500e+04 * invT) * - 0.0712910814857061; + result += y[112] * + (+2.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - + 1.10467300e-10 * T3 + 2.02135000e-14 * T4) * + 0.0712910814857061; // species 114: C3H3 - result += - y[114] * - (+8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * - 0.0256036049875823; + result += y[114] * + (+7.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - + 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * + 0.0256036049875823; // species 115: HE - result += - y[115] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * - 0.2498374807187924; + result += y[115] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.2498374807187924; // species 117: N2 - result += - y[117] * - (+2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + - 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[117] * + (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; } // species with midpoint at T=1381 kelvin if (T < 1381) { // species 3: CH3COCH2O2H - result += - y[3] * - (+4.94789761e+00 + 1.80237216e-02 * T - 7.39066443e-06 * T2 + - 1.74574218e-09 * T3 - 1.84253852e-13 * T4 - 3.88687178e+04 * invT) * - 0.0111014898199338; + result += y[3] * + (+3.94789761e+00 + 3.60474432e-02 * T - 2.21719933e-05 * T2 + + 6.98296874e-09 * T3 - 9.21269260e-13 * T4) * + 0.0111014898199338; } else { // species 3: CH3COCH2O2H - result += - y[3] * - (+1.52372810e+01 + 7.20573255e-03 * T - 1.67096670e-06 * T2 + - 1.96767807e-10 * T3 - 9.20451568e-15 * T4 - 4.27564444e+04 * invT) * - 0.0111014898199338; + result += y[3] * + (+1.42372810e+01 + 1.44114651e-02 * T - 5.01290009e-06 * T2 + + 7.87071229e-10 * T3 - 4.60225784e-14 * T4) * + 0.0111014898199338; } // species with midpoint at T=1370 kelvin if (T < 1370) { // species 7: CH3COCH2O - result += - y[7] * - (+3.72927689e+00 + 1.31971848e-02 * T - 3.65988287e-06 * T2 + - 2.14546326e-10 * T3 + 6.78949180e-14 * T4 - 1.91551565e+04 * invT) * - 0.0136853197574961; + result += y[7] * + (+2.72927689e+00 + 2.63943697e-02 * T - 1.09796486e-05 * T2 + + 8.58185303e-10 * T3 + 3.39474590e-13 * T4) * + 0.0136853197574961; } else { // species 7: CH3COCH2O - result += - y[7] * - (+1.14637586e+01 + 6.60621710e-03 * T - 1.52193498e-06 * T2 + - 1.78474384e-10 * T3 - 8.32562094e-15 * T4 - 2.23833017e+04 * invT) * - 0.0136853197574961; + result += y[7] * + (+1.04637586e+01 + 1.32124342e-02 * T - 4.56580495e-06 * T2 + + 7.13897538e-10 * T3 - 4.16281047e-14 * T4) * + 0.0136853197574961; } // species with midpoint at T=1380 kelvin if (T < 1380) { // species 8: C3H5O - result += - y[8] * - (+1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + 9.58217784e+03 * invT) * - 0.0175217269414073; + result += y[8] * + (+1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * + 0.0175217269414073; } else { // species 8: C3H5O - result += - y[8] * - (+1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + - 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + 6.26560810e+03 * invT) * - 0.0175217269414073; + result += y[8] * + (+9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * + 0.0175217269414073; } // species with midpoint at T=1384 kelvin if (T < 1384) { // species 10: C2H6 - result += - y[10] * - (-2.52854344e-02 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + - 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - 1.12345534e+04 * invT) * - 0.0332557366145660; + result += y[10] * + (-1.02528543e+00 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + + 2.08340901e-09 * T3 - 5.29868616e-14 * T4) * + 0.0332557366145660; // species 16: C3H6OOH1-3 - result += - y[16] * - (+1.88331465e+00 + 2.20078026e-02 * T - 1.02619487e-05 * T2 + - 2.83037155e-09 * T3 - 3.50646368e-13 * T4 - 1.68779168e+02 * invT) * - 0.0133178845872122; + result += y[16] * + (+8.83314650e-01 + 4.40156051e-02 * T - 3.07858462e-05 * T2 + + 1.13214862e-08 * T3 - 1.75323184e-12 * T4) * + 0.0133178845872122; // species 46: NC3H7O2 - result += - y[46] * - (+2.10731492e+00 + 1.98082493e-02 * T - 8.31638663e-06 * T2 + - 2.14862575e-09 * T3 - 2.62480660e-13 * T4 - 7.93745567e+03 * invT) * - 0.0133178845872122; + result += y[46] * + (+1.10731492e+00 + 3.96164986e-02 * T - 2.49491599e-05 * T2 + + 8.59450300e-09 * T3 - 1.31240330e-12 * T4) * + 0.0133178845872122; } else { // species 10: C2H6 - result += - y[10] * - (+6.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + - 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - 1.37500014e+04 * invT) * - 0.0332557366145660; + result += y[10] * + (+5.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + + 6.87391726e-10 * T3 - 3.98901732e-14 * T4) * + 0.0332557366145660; // species 16: C3H6OOH1-3 - result += - y[16] * - (+1.46881564e+01 + 7.49706000e-03 * T - 1.74685502e-06 * T2 + - 2.06365678e-10 * T3 - 9.67517904e-15 * T4 - 4.77342863e+03 * invT) * - 0.0133178845872122; + result += y[16] * + (+1.36881564e+01 + 1.49941200e-02 * T - 5.24056505e-06 * T2 + + 8.25462711e-10 * T3 - 4.83758952e-14 * T4) * + 0.0133178845872122; // species 46: NC3H7O2 - result += - y[46] * - (+1.26327059e+01 + 8.49553630e-03 * T - 1.96288958e-06 * T2 + - 2.30548849e-10 * T3 - 1.07646135e-14 * T4 - 1.19194652e+04 * invT) * - 0.0133178845872122; + result += y[46] * + (+1.16327059e+01 + 1.69910726e-02 * T - 5.88866873e-06 * T2 + + 9.22195396e-10 * T3 - 5.38230675e-14 * T4) * + 0.0133178845872122; } // species with midpoint at T=1393 kelvin if (T < 1393) { // species 11: C2H3CHO - result += - y[11] * - (+2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + - 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * - 0.0178367579908676; + result += y[11] * + (-7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * + 0.0178367579908676; // species 37: CH2OCH2O2H - result += - y[37] * - (+2.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + - 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - 1.44293306e+04 * invT) * - 0.0129770695181614; + result += y[37] * + (+1.52895507e+00 + 4.24128290e-02 * T - 3.73406386e-05 * T2 + + 1.66639333e-08 * T3 - 2.96443312e-12 * T4) * + 0.0129770695181614; } else { // species 11: C2H3CHO - result += - y[11] * - (+1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + - 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - 1.49630281e+04 * invT) * - 0.0178367579908676; + result += y[11] * + (+9.41849590e+00 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + + 5.16279203e-10 * T3 - 3.01587291e-14 * T4) * + 0.0178367579908676; // species 37: CH2OCH2O2H - result += - y[37] * - (+1.51191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + - 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - 1.84114867e+04 * invT) * - 0.0129770695181614; + result += y[37] * + (+1.41191783e+01 + 9.23718883e-03 * T - 3.19127505e-06 * T2 + + 4.99114678e-10 * T3 - 2.91162488e-14 * T4) * + 0.0129770695181614; } // species with midpoint at T=1402 kelvin if (T < 1402) { // species 12: C3H6OOH1-2 - result += - y[12] * - (+2.87774562e+00 + 1.87083500e-02 * T - 7.86860210e-06 * T2 + - 1.94982715e-09 * T3 - 2.12085124e-13 * T4 - 7.82368119e+02 * invT) * - 0.0133178845872122; + result += y[12] * + (+1.87774562e+00 + 3.74166999e-02 * T - 2.36058063e-05 * T2 + + 7.79930860e-09 * T3 - 1.06042562e-12 * T4) * + 0.0133178845872122; // species 15: C2H3CO - result += - y[15] * - (+1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + - 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + 4.25770215e+03 * invT) * - 0.0181633246149375; + result += y[15] * + (+3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * + 0.0181633246149375; // species 49: O2CH2OCH2O2H - result += - y[49] * - (+1.99640551e+00 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + - 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - 3.27628742e+04 * invT) * - 0.0091695168581567; + result += y[49] * + (+9.96405510e-01 + 5.83226232e-02 * T - 5.53259778e-05 * T2 + + 2.59810540e-08 * T3 - 4.77141005e-12 * T4) * + 0.0091695168581567; } else { // species 12: C3H6OOH1-2 - result += - y[12] * - (+1.24605763e+01 + 7.94447630e-03 * T - 1.77580702e-06 * T2 + - 2.03954698e-10 * T3 - 9.37446500e-15 * T4 - 4.20305196e+03 * invT) * - 0.0133178845872122; + result += y[12] * + (+1.14605763e+01 + 1.58889526e-02 * T - 5.32742106e-06 * T2 + + 8.15818791e-10 * T3 - 4.68723250e-14 * T4) * + 0.0133178845872122; // species 15: C2H3CO - result += - y[15] * - (+9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + - 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT) * - 0.0181633246149375; + result += y[15] * + (+8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * + 0.0181633246149375; // species 49: O2CH2OCH2O2H - result += - y[49] * - (+1.92038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + - 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - 3.79207055e+04 * invT) * - 0.0091695168581567; + result += y[49] * + (+1.82038046e+01 + 1.04394841e-02 * T - 3.60582939e-06 * T2 + + 5.63792843e-10 * T3 - 3.28807214e-14 * T4) * + 0.0091695168581567; } // species with midpoint at T=1710 kelvin if (T < 1710) { // species 13: OH - result += - y[13] * - (+3.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + - 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + 3.45264448e+03 * invT) * - 0.0587993179279120; + result += y[13] * + (+2.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + + 3.64407494e-10 * T3 - 1.00195479e-13 * T4) * + 0.0587993179279120; } else { // species 13: OH - result += - y[13] * - (+2.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + - 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + 3.69949720e+03 * invT) * - 0.0587993179279120; + result += y[13] * + (+1.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + + 1.93750704e-11 * T3 - 3.15759847e-16 * T4) * + 0.0587993179279120; } // species with midpoint at T=1378 kelvin if (T < 1378) { // species 19: C2H5CHO - result += - y[19] * - (+2.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + - 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - 2.42260137e+04 * invT) * - 0.0172176308539945; + result += y[19] * + (+1.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + + 3.49503947e-09 * T3 - 2.38896627e-13 * T4) * + 0.0172176308539945; // species 51: HO2CHO - result += - y[51] * - (+2.42464726e+00 + 1.09853190e-02 * T - 5.62351820e-06 * T2 + - 1.56403049e-09 * T3 - 1.82329169e-13 * T4 - 3.54828006e+04 * invT) * - 0.0161227911776087; + result += y[51] * + (+1.42464726e+00 + 2.19706380e-02 * T - 1.68705546e-05 * T2 + + 6.25612194e-09 * T3 - 9.11645843e-13 * T4) * + 0.0161227911776087; } else { // species 19: C2H5CHO - result += - y[19] * - (+1.02427695e+01 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + - 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - 2.74143135e+04 * invT) * - 0.0172176308539945; + result += y[19] * + (+9.24276950e+00 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + + 7.38105706e-10 * T3 - 4.27759503e-14 * T4) * + 0.0172176308539945; // species 51: HO2CHO - result += - y[51] * - (+9.87503878e+00 + 2.32331854e-03 * T - 5.57435073e-07 * T2 + - 6.71561032e-11 * T3 - 3.19190464e-15 * T4 - 3.80502496e+04 * invT) * - 0.0161227911776087; + result += y[51] * + (+8.87503878e+00 + 4.64663708e-03 * T - 1.67230522e-06 * T2 + + 2.68624413e-10 * T3 - 1.59595232e-14 * T4) * + 0.0161227911776087; } // species with midpoint at T=1407 kelvin if (T < 1407) { // species 20: C3H6OOH2-1 - result += - y[20] * - (+2.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + - 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - 1.89377918e+03 * invT) * - 0.0133178845872122; + result += y[20] * + (+1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + 1.72381453e-08 * T3 - 3.07968979e-12 * T4) * + 0.0133178845872122; // species 34: C3H6OOH2-2 - result += - y[34] * - (+2.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + - 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - 1.89377918e+03 * invT) * - 0.0133178845872122; + result += y[34] * + (+1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + 1.72381453e-08 * T3 - 3.07968979e-12 * T4) * + 0.0133178845872122; } else { // species 20: C3H6OOH2-1 - result += - y[20] * - (+1.42163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + - 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - 5.67381620e+03 * invT) * - 0.0133178845872122; + result += y[20] * + (+1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + 7.29133134e-10 * T3 - 4.17761973e-14 * T4) * + 0.0133178845872122; // species 34: C3H6OOH2-2 - result += - y[34] * - (+1.42163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + - 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - 5.67381620e+03 * invT) * - 0.0133178845872122; + result += y[34] * + (+1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + 7.29133134e-10 * T3 - 4.17761973e-14 * T4) * + 0.0133178845872122; } // species with midpoint at T=1373 kelvin if (T < 1373) { // species 22: C2H5CO - result += - y[22] * - (+2.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + - 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - 5.69663063e+03 * invT) * - 0.0175217269414073; + result += y[22] * + (+1.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + + 2.34701048e-09 * T3 - 5.26843338e-14 * T4) * + 0.0175217269414073; // species 84: IC3H7 - result += - y[84] * - (+1.56896579e+00 + 1.20745612e-02 * T - 1.60491576e-06 * T2 - - 8.13848015e-10 * T3 + 2.50142984e-13 * T4 + 9.08600357e+03 * invT) * - 0.0232077792476038; + result += y[84] * + (+5.68965790e-01 + 2.41491224e-02 * T - 4.81474729e-06 * T2 - + 3.25539206e-09 * T3 + 1.25071492e-12 * T4) * + 0.0232077792476038; } else { // species 22: C2H5CO - result += - y[22] * - (+9.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + - 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - 8.47292283e+03 * invT) * - 0.0175217269414073; + result += y[22] * + (+8.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + + 6.20850617e-10 * T3 - 3.59835225e-14 * T4) * + 0.0175217269414073; // species 84: IC3H7 - result += - y[84] * - (+8.13395737e+00 + 7.92456845e-03 * T - 1.81012333e-06 * T2 + - 2.10990500e-10 * T3 - 9.79943316e-15 * T4 + 6.05301959e+03 * invT) * - 0.0232077792476038; + result += y[84] * + (+7.13395737e+00 + 1.58491369e-02 * T - 5.43036998e-06 * T2 + + 8.43962002e-10 * T3 - 4.89971658e-14 * T4) * + 0.0232077792476038; } // species with midpoint at T=1386 kelvin if (T < 1386) { // species 23: C3H6OOH1-2O2 - result += - y[23] * - (+2.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + - 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - 2.08829371e+04 * invT) * - 0.0093383760564038; + result += y[23] * + (+1.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + + 2.05591557e-08 * T3 - 3.68787387e-12 * T4) * + 0.0093383760564038; // species 31: C3H6OOH2-1O2 - result += - y[31] * - (+2.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + - 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - 2.08829371e+04 * invT) * - 0.0093383760564038; + result += y[31] * + (+1.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + + 2.05591557e-08 * T3 - 3.68787387e-12 * T4) * + 0.0093383760564038; // species 81: C3H51-23OOH - result += - y[81] * - (+2.55619708e+00 + 3.06752243e-02 * T - 1.74401797e-05 * T2 + - 5.70520073e-09 * T3 - 8.04463016e-13 * T4 - 1.31353414e+04 * invT) * - 0.0093383760564038; + result += y[81] * + (+1.55619708e+00 + 6.13504487e-02 * T - 5.23205391e-05 * T2 + + 2.28208029e-08 * T3 - 4.02231508e-12 * T4) * + 0.0093383760564038; // species 88: NC3H7 - result += - y[88] * - (+4.89680103e-01 + 1.58872692e-02 * T - 5.64735837e-06 * T2 + - 1.06805725e-09 * T3 - 7.76212142e-14 * T4 + 1.04955773e+04 * invT) * - 0.0232077792476038; + result += y[88] * + (-5.10319897e-01 + 3.17745383e-02 * T - 1.69420751e-05 * T2 + + 4.27222899e-09 * T3 - 3.88106071e-13 * T4) * + 0.0232077792476038; } else { // species 23: C3H6OOH1-2O2 - result += - y[23] * - (+1.91759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + - 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - 2.64412115e+04 * invT) * - 0.0093383760564038; + result += y[23] * + (+1.81759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + + 8.86880495e-10 * T3 - 5.20877040e-14 * T4) * + 0.0093383760564038; // species 31: C3H6OOH2-1O2 - result += - y[31] * - (+1.91759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + - 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - 2.64412115e+04 * invT) * - 0.0093383760564038; + result += y[31] * + (+1.81759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + + 8.86880495e-10 * T3 - 5.20877040e-14 * T4) * + 0.0093383760564038; // species 81: C3H51-23OOH - result += - y[81] * - (+2.12378169e+01 + 6.97597980e-03 * T - 1.64846407e-06 * T2 + - 1.96595347e-10 * T3 - 9.27851128e-15 * T4 - 1.92864584e+04 * invT) * - 0.0093383760564038; + result += y[81] * + (+2.02378169e+01 + 1.39519596e-02 * T - 4.94539222e-06 * T2 + + 7.86381389e-10 * T3 - 4.63925564e-14 * T4) * + 0.0093383760564038; // species 88: NC3H7 - result += - y[88] * - (+8.87891888e+00 + 7.59630330e-03 * T - 1.73273900e-06 * T2 + - 2.01774924e-10 * T3 - 9.36489422e-15 * T4 + 7.21999864e+03 * invT) * - 0.0232077792476038; + result += y[88] * + (+7.87891888e+00 + 1.51926066e-02 * T - 5.19821700e-06 * T2 + + 8.07099695e-10 * T3 - 4.68244711e-14 * T4) * + 0.0232077792476038; } // species with midpoint at T=1368 kelvin if (T < 1368) { // species 26: CH3OCH3 - result += - y[26] * - (+1.50763450e+00 + 1.19957114e-02 * T - 2.89636833e-06 * T2 - - 2.41708940e-11 * T3 + 9.78638722e-14 * T4 - 2.32810894e+04 * invT) * - 0.0217065705789142; + result += y[26] * + (+5.07634500e-01 + 2.39914228e-02 * T - 8.68910500e-06 * T2 - + 9.66835762e-11 * T3 + 4.89319361e-13 * T4) * + 0.0217065705789142; // species 55: O2CHO - result += - y[55] * - (+3.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + - 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - 1.73599383e+04 * invT) * - 0.0163891438311263; + result += y[55] * + (+2.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + + 1.01716726e-09 * T3 - 2.87487602e-14 * T4) * + 0.0163891438311263; } else { // species 26: CH3OCH3 - result += - y[26] * - (+8.27745836e+00 + 6.60677695e-03 * T - 1.51088121e-06 * T2 + - 1.76329127e-10 * T3 - 8.19866566e-15 * T4 - 2.61982700e+04 * invT) * - 0.0217065705789142; + result += y[26] * + (+7.27745836e+00 + 1.32135539e-02 * T - 4.53264362e-06 * T2 + + 7.05316507e-10 * T3 - 4.09933283e-14 * T4) * + 0.0217065705789142; // species 55: O2CHO - result += - y[55] * - (+7.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + - 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - 1.87027618e+04 * invT) * - 0.0163891438311263; + result += y[55] * + (+6.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + + 2.59706693e-10 * T3 - 1.52964699e-14 * T4) * + 0.0163891438311263; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 27: C3H6OOH1-3O2 - result += - y[27] * - (+3.14864588e+00 + 2.66771285e-02 * T - 1.36110204e-05 * T2 + - 4.18855550e-09 * T3 - 5.78576652e-13 * T4 - 1.85473645e+04 * invT) * - 0.0093383760564038; + result += y[27] * + (+2.14864588e+00 + 5.33542571e-02 * T - 4.08330611e-05 * T2 + + 1.67542220e-08 * T3 - 2.89288326e-12 * T4) * + 0.0093383760564038; // species 91: C2H5O2 - result += - y[91] * - (+2.26846188e+00 + 1.38471289e-02 * T - 5.69347020e-06 * T2 + - 1.46987970e-09 * T3 - 1.84179814e-13 * T4 - 5.03880758e+03 * invT) * - 0.0163773337700622; + result += y[91] * + (+1.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + + 5.87951878e-09 * T3 - 9.20899069e-13 * T4) * + 0.0163773337700622; // species 104: C3H5-T - result += - y[104] * - (+2.17916644e+00 + 1.01913311e-02 * T - 2.63804611e-06 * T2 + - 1.19226547e-10 * T3 + 5.40797072e-14 * T4 + 2.94895338e+04 * invT) * - 0.0243468945535997; + result += y[104] * + (+1.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + + 4.76906187e-10 * T3 + 2.70398536e-13 * T4) * + 0.0243468945535997; } else { // species 27: C3H6OOH1-3O2 - result += - y[27] * - (+1.85916698e+01 + 8.26642765e-03 * T - 1.93781209e-06 * T2 + - 2.29849235e-10 * T3 - 1.08064140e-14 * T4 - 2.39598698e+04 * invT) * - 0.0093383760564038; + result += y[27] * + (+1.75916698e+01 + 1.65328553e-02 * T - 5.81343626e-06 * T2 + + 9.19396939e-10 * T3 - 5.40320702e-14 * T4) * + 0.0093383760564038; // species 91: C2H5O2 - result += - y[91] * - (+9.48696023e+00 + 6.22362725e-03 * T - 1.44053859e-06 * T2 + - 1.69395758e-10 * T3 - 7.91569136e-15 * T4 - 7.82481795e+03 * invT) * - 0.0163773337700622; + result += y[91] * + (+8.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + + 6.77583033e-10 * T3 - 3.95784568e-14 * T4) * + 0.0163773337700622; // species 104: C3H5-T - result += - y[104] * - (+7.37492443e+00 + 5.87550305e-03 * T - 1.33340428e-06 * T2 + - 1.54736849e-10 * T3 - 7.16430036e-15 * T4 + 2.72874911e+04 * invT) * - 0.0243468945535997; + result += y[104] * + (+6.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + + 6.18947395e-10 * T3 - 3.58215018e-14 * T4) * + 0.0243468945535997; } // species with midpoint at T=1376 kelvin if (T < 1376) { // species 30: CH3OCH2 - result += - y[30] * - (+2.91327415e+00 + 1.01682329e-02 * T - 3.19904114e-06 * T2 + - 5.18696313e-10 * T3 - 3.42686724e-14 * T4 - 1.18844240e+03 * invT) * - 0.0221921395441735; + result += y[30] * + (+1.91327415e+00 + 2.03364659e-02 * T - 9.59712342e-06 * T2 + + 2.07478525e-09 * T3 - 1.71343362e-13 * T4) * + 0.0221921395441735; // species 59: HOCHO - result += - y[59] * - (+1.43548185e+00 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + - 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - 4.64616504e+04 * invT) * - 0.0217273221075502; - } else { - // species 30: CH3OCH2 - result += - y[30] * - (+8.17137842e+00 + 5.50430905e-03 * T - 1.27450759e-06 * T2 + - 1.49909301e-10 * T3 - 7.00635026e-15 * T4 - 3.41941605e+03 * invT) * - 0.0221921395441735; + result += y[59] * + (+4.35481850e-01 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + + 3.32132977e-09 * T3 - 4.02176103e-13 * T4) * + 0.0217273221075502; + } else { + // species 30: CH3OCH2 + result += y[30] * + (+7.17137842e+00 + 1.10086181e-02 * T - 3.82352277e-06 * T2 + + 5.99637202e-10 * T3 - 3.50317513e-14 * T4) * + 0.0221921395441735; // species 59: HOCHO - result += - y[59] * - (+6.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + - 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - 4.83995400e+04 * invT) * - 0.0217273221075502; + result += y[59] * + (+5.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + + 2.89719163e-10 * T3 - 1.70892199e-14 * T4) * + 0.0217273221075502; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 33: CH3OCH2O2 - result += - y[33] * - (+2.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + - 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - 1.94940940e+04 * invT) * - 0.0129770695181614; + result += y[33] * + (+1.21029612e+00 + 3.68877454e-02 * T - 2.82561555e-05 * T2 + + 1.15730533e-08 * T3 - 1.97130470e-12 * T4) * + 0.0129770695181614; // species 42: IC3H7O2H - result += - y[42] * - (+5.19265570e-01 + 2.66055614e-02 * T - 1.35052297e-05 * T2 + - 4.08366782e-09 * T3 - 5.47502466e-13 * T4 - 2.71048486e+04 * invT) * - 0.0131414679019646; + result += y[42] * + (-4.80734430e-01 + 5.32111228e-02 * T - 4.05156892e-05 * T2 + + 1.63346713e-08 * T3 - 2.73751233e-12 * T4) * + 0.0131414679019646; // species 72: C2H5O - result += - y[72] * - (+4.94420708e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + - 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - 3.35252925e+03 * invT) * - 0.0221921395441735; + result += y[72] * + (-5.05579292e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + + 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * + 0.0221921395441735; } else { // species 33: CH3OCH2O2 - result += - y[33] * - (+1.24249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + - 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - 2.29679238e+04 * invT) * - 0.0129770695181614; + result += y[33] * + (+1.14249729e+01 + 1.18705986e-02 * T - 4.07906532e-06 * T2 + + 6.35310809e-10 * T3 - 3.69427867e-14 * T4) * + 0.0129770695181614; // species 42: IC3H7O2H - result += - y[42] * - (+1.57046391e+01 + 8.29622580e-03 * T - 1.92416978e-06 * T2 + - 2.26613268e-10 * T3 - 1.06016822e-14 * T4 - 3.23268564e+04 * invT) * - 0.0131414679019646; + result += y[42] * + (+1.47046391e+01 + 1.65924516e-02 * T - 5.77250934e-06 * T2 + + 9.06453070e-10 * T3 - 5.30084111e-14 * T4) * + 0.0131414679019646; // species 72: C2H5O - result += - y[72] * - (+7.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + - 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - 6.07274953e+03 * invT) * - 0.0221921395441735; + result += y[72] * + (+6.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + + 5.94414105e-10 * T3 - 3.43894538e-14 * T4) * + 0.0221921395441735; } // species with midpoint at T=1385 kelvin if (T < 1385) { // species 38: NC3H7O2H - result += - y[38] * - (+1.13366696e+00 + 2.42459952e-02 * T - 1.10600486e-05 * T2 + - 2.98270695e-09 * T3 - 3.61810744e-13 * T4 - 2.47845493e+04 * invT) * - 0.0131414679019646; + result += y[38] * + (+1.33666960e-01 + 4.84919904e-02 * T - 3.31801457e-05 * T2 + + 1.19308278e-08 * T3 - 1.80905372e-12 * T4) * + 0.0131414679019646; // species 98: CH3O2 - result += - y[98] * - (+4.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + - 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - 6.84394259e+02 * invT) * - 0.0212616673399528; + result += y[98] * + (+3.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + + 2.09409267e-10 * T3 + 4.18339103e-14 * T4) * + 0.0212616673399528; } else { // species 38: NC3H7O2H - result += - y[38] * - (+1.50895501e+01 + 8.58573535e-03 * T - 1.99499626e-06 * T2 + - 2.35241103e-10 * T3 - 1.10145676e-14 * T4 - 2.98352445e+04 * invT) * - 0.0131414679019646; + result += y[38] * + (+1.40895501e+01 + 1.71714707e-02 * T - 5.98498879e-06 * T2 + + 9.40964412e-10 * T3 - 5.50728381e-14 * T4) * + 0.0131414679019646; // species 98: CH3O2 - result += - y[98] * - (+5.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + - 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - 1.53574838e+03 * invT) * - 0.0212616673399528; + result += y[98] * + (+4.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + + 4.13891337e-10 * T3 - 2.39007330e-14 * T4) * + 0.0212616673399528; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 41: CH3OCH2O2H - result += - y[41] * - (+1.19855761e+00 + 2.29530382e-02 * T - 1.22084140e-05 * T2 + - 3.73297425e-09 * T3 - 4.92114890e-13 * T4 - 3.65363161e+04 * invT) * - 0.0128095097800607; + result += y[41] * + (+1.98557610e-01 + 4.59060764e-02 * T - 3.66252420e-05 * T2 + + 1.49318970e-08 * T3 - 2.46057445e-12 * T4) * + 0.0128095097800607; // species 79: SC2H4OH - result += - y[79] * - (+1.91496477e+00 + 1.22846573e-02 * T - 5.43584663e-06 * T2 + - 1.53070590e-09 * T3 - 2.01568726e-13 * T4 - 8.62161551e+03 * invT) * - 0.0221921395441735; + result += y[79] * + (+9.14964770e-01 + 2.45693145e-02 * T - 1.63075399e-05 * T2 + + 6.12282361e-09 * T3 - 1.00784363e-12 * T4) * + 0.0221921395441735; // species 83: O2C2H4OH - result += - y[83] * - (+4.11839445e+00 + 1.36120316e-02 * T - 5.36081433e-06 * T2 + - 1.29258352e-09 * T3 - 1.46322034e-13 * T4 - 2.30857785e+04 * invT) * - 0.0129770695181614; + result += y[83] * + (+3.11839445e+00 + 2.72240632e-02 * T - 1.60824430e-05 * T2 + + 5.17033408e-09 * T3 - 7.31610168e-13 * T4) * + 0.0129770695181614; } else { // species 41: CH3OCH2O2H - result += - y[41] * - (+1.49370964e+01 + 5.97329145e-03 * T - 1.37582120e-06 * T2 + - 1.61355647e-10 * T3 - 7.52855878e-15 * T4 - 4.11001068e+04 * invT) * - 0.0128095097800607; + result += y[41] * + (+1.39370964e+01 + 1.19465829e-02 * T - 4.12746359e-06 * T2 + + 6.45422590e-10 * T3 - 3.76427939e-14 * T4) * + 0.0128095097800607; // species 79: SC2H4OH - result += - y[79] * - (+7.83524517e+00 + 5.44040990e-03 * T - 1.22898042e-06 * T2 + - 1.42150340e-10 * T3 - 6.56577902e-15 * T4 - 1.07534311e+04 * invT) * - 0.0221921395441735; + result += y[79] * + (+6.83524517e+00 + 1.08808198e-02 * T - 3.68694127e-06 * T2 + + 5.68601361e-10 * T3 - 3.28288951e-14 * T4) * + 0.0221921395441735; // species 83: O2C2H4OH - result += - y[83] * - (+1.07432659e+01 + 6.54788935e-03 * T - 1.48456696e-06 * T2 + - 1.72137185e-10 * T3 - 7.96460226e-15 * T4 - 2.55911274e+04 * invT) * - 0.0129770695181614; + result += y[83] * + (+9.74326590e+00 + 1.30957787e-02 * T - 4.45370088e-06 * T2 + + 6.88548738e-10 * T3 - 3.98230113e-14 * T4) * + 0.0129770695181614; } // species with midpoint at T=2012 kelvin if (T < 2012) { // species 45: CH3OCH2O - result += - y[45] * - (+3.25889339e+00 + 1.11073180e-02 * T - 2.59518780e-06 * T2 - - 6.03710395e-11 * T3 + 9.03828992e-14 * T4 - 1.92377212e+04 * invT) * - 0.0163773337700622; + result += y[45] * + (+2.25889339e+00 + 2.22146359e-02 * T - 7.78556340e-06 * T2 - + 2.41484158e-10 * T3 + 4.51914496e-13 * T4) * + 0.0163773337700622; } else { // species 45: CH3OCH2O - result += - y[45] * - (+8.60261845e+00 + 6.78860975e-03 * T - 1.61553867e-06 * T2 + - 1.94441548e-10 * T3 - 9.25267248e-15 * T4 - 2.13762444e+04 * invT) * - 0.0163773337700622; + result += y[45] * + (+7.60261845e+00 + 1.35772195e-02 * T - 4.84661602e-06 * T2 + + 7.77766193e-10 * T3 - 4.62633624e-14 * T4) * + 0.0163773337700622; } // species with midpoint at T=1388 kelvin if (T < 1388) { // species 50: IC3H7O2 - result += - y[50] * - (+1.49941639e+00 + 2.21540602e-02 * T - 1.07471485e-05 * T2 + - 3.24217840e-09 * T3 - 4.46741138e-13 * T4 - 1.02587980e+04 * invT) * - 0.0133178845872122; + result += y[50] * + (+4.99416390e-01 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + + 1.29687136e-08 * T3 - 2.23370569e-12 * T4) * + 0.0133178845872122; // species 70: C3KET12 - result += - y[70] * - (+1.10507238e+00 + 2.63698353e-02 * T - 1.43935258e-05 * T2 + - 4.54045730e-09 * T3 - 6.21071136e-13 * T4 - 3.63627536e+04 * invT) * - 0.0111014898199338; + result += y[70] * + (+1.05072380e-01 + 5.27396706e-02 * T - 4.31805774e-05 * T2 + + 1.81618292e-08 * T3 - 3.10535568e-12 * T4) * + 0.0111014898199338; // species 92: C3H6 - result += - y[92] * - (+3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + - 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.06688164e+03 * invT) * - 0.0237636938285687; + result += y[92] * + (-6.05384556e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * + 0.0237636938285687; } else { // species 50: IC3H7O2 - result += - y[50] * - (+1.32493493e+01 + 8.20410950e-03 * T - 1.89144021e-06 * T2 + - 2.21834085e-10 * T3 - 1.03472307e-14 * T4 - 1.44109855e+04 * invT) * - 0.0133178845872122; + result += y[50] * + (+1.22493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + + 8.87336340e-10 * T3 - 5.17361535e-14 * T4) * + 0.0133178845872122; // species 70: C3KET12 - result += - y[70] * - (+1.70756225e+01 + 6.55067455e-03 * T - 1.53983136e-06 * T2 + - 1.82997832e-10 * T3 - 8.61577358e-15 * T4 - 4.17008637e+04 * invT) * - 0.0111014898199338; + result += y[70] * + (+1.60756225e+01 + 1.31013491e-02 * T - 4.61949408e-06 * T2 + + 7.31991329e-10 * T3 - 4.30788679e-14 * T4) * + 0.0111014898199338; // species 92: C3H6 - result += - y[92] * - (+8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + - 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.87821271e+03 * invT) * - 0.0237636938285687; + result += y[92] * + (+7.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * + 0.0237636938285687; } // species with midpoint at T=1387 kelvin if (T < 1387) { // species 53: HO2CH2OCHO - result += - y[53] * - (+3.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + - 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - 5.80629934e+04 * invT) * - 0.0108636610537751; + result += y[53] * + (+2.47935703e+00 + 4.02952392e-02 * T - 3.30109296e-05 * T2 + + 1.34360117e-08 * T3 - 2.18601580e-12 * T4) * + 0.0108636610537751; // species 80: C3H8 - result += - y[80] * - (-2.93546760e-01 + 1.81935127e-02 * T - 6.50165410e-06 * T2 + - 1.23975106e-09 * T3 - 9.11839576e-14 * T4 - 1.41148884e+04 * invT) * - 0.0226772796335352; + result += y[80] * + (-1.29354676e+00 + 3.63870253e-02 * T - 1.95049623e-05 * T2 + + 4.95900425e-09 * T3 - 4.55919788e-13 * T4) * + 0.0226772796335352; } else { // species 53: HO2CH2OCHO - result += - y[53] * - (+1.64584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + - 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - 6.23959608e+04 * invT) * - 0.0108636610537751; + result += y[53] * + (+1.54584298e+01 + 8.52683511e-03 * T - 3.04113500e-06 * T2 + + 4.85596908e-10 * T3 - 2.87316334e-14 * T4) * + 0.0108636610537751; // species 80: C3H8 - result += - y[80] * - (+9.30903615e+00 + 8.65997005e-03 * T - 1.97335436e-06 * T2 + - 2.29637445e-10 * T3 - 1.06530018e-14 * T4 - 1.78511121e+04 * invT) * - 0.0226772796335352; + result += y[80] * + (+8.30903615e+00 + 1.73199401e-02 * T - 5.92006308e-06 * T2 + + 9.18549779e-10 * T3 - 5.32650089e-14 * T4) * + 0.0226772796335352; } // species with midpoint at T=1390 kelvin if (T < 1390) { // species 54: NC3H7O - result += - y[54] * - (+2.89706514e-01 + 1.96537780e-02 * T - 8.26897850e-06 * T2 + - 2.01770893e-09 * T3 - 2.15996580e-13 * T4 - 6.24474269e+03 * invT) * - 0.0169239101001895; + result += y[54] * + (-7.10293486e-01 + 3.93075560e-02 * T - 2.48069355e-05 * T2 + + 8.07083573e-09 * T3 - 1.07998290e-12 * T4) * + 0.0169239101001895; // species 94: CH3O2H - result += - y[94] * - (+3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + - 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - 1.77197926e+04 * invT) * - 0.0208155533814866; + result += y[94] * + (+2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * + 0.0208155533814866; // species 100: C3H5-S - result += - y[100] * - (+1.32807335e+00 + 1.26553957e-02 * T - 5.05101463e-06 * T2 + - 1.18586391e-09 * T3 - 1.24933217e-13 * T4 + 3.06873903e+04 * invT) * - 0.0243468945535997; + result += y[100] * + (+3.28073350e-01 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + + 4.74345565e-09 * T3 - 6.24666084e-13 * T4) * + 0.0243468945535997; } else { // species 54: NC3H7O - result += - y[54] * - (+1.10130308e+01 + 7.90551355e-03 * T - 1.79581072e-06 * T2 + - 2.08566206e-10 * T3 - 9.66294698e-15 * T4 - 1.01528968e+04 * invT) * - 0.0169239101001895; + result += y[54] * + (+1.00130308e+01 + 1.58110271e-02 * T - 5.38743215e-06 * T2 + + 8.34264825e-10 * T3 - 4.83147349e-14 * T4) * + 0.0169239101001895; // species 94: CH3O2H - result += - y[94] * - (+8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + - 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - 1.96678771e+04 * invT) * - 0.0208155533814866; + result += y[94] * + (+7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * + 0.0208155533814866; // species 100: C3H5-S - result += - y[100] * - (+7.88765879e+00 + 5.65062955e-03 * T - 1.28071043e-06 * T2 + - 1.48495669e-10 * T3 - 6.87134350e-15 * T4 + 2.82377716e+04 * invT) * - 0.0243468945535997; + result += y[100] * + (+6.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + + 5.93982677e-10 * T3 - 3.43567175e-14 * T4) * + 0.0243468945535997; } // species with midpoint at T=1391 kelvin if (T < 1391) { // species 56: CH3CO3H - result += - y[56] * - (+2.24135876e+00 + 1.68981757e-02 * T - 8.46291607e-06 * T2 + - 2.41895897e-09 * T3 - 2.98532314e-13 * T4 - 4.24677831e+04 * invT) * - 0.0131490710181326; + result += y[56] * + (+1.24135876e+00 + 3.37963514e-02 * T - 2.53887482e-05 * T2 + + 9.67583587e-09 * T3 - 1.49266157e-12 * T4) * + 0.0131490710181326; // species 60: CH3CO3 - result += - y[60] * - (+3.60373432e+00 + 1.35040171e-02 * T - 6.94311460e-06 * T2 + - 2.12635276e-09 * T3 - 2.87692220e-13 * T4 - 2.34205171e+04 * invT) * - 0.0133256932691923; + result += y[60] * + (+2.60373432e+00 + 2.70080341e-02 * T - 2.08293438e-05 * T2 + + 8.50541104e-09 * T3 - 1.43846110e-12 * T4) * + 0.0133256932691923; // species 68: C2H5OH - result += - y[68] * - (+4.23149045e-01 + 1.46429084e-02 * T - 5.79483663e-06 * T2 + - 1.33409973e-09 * T3 - 1.34983450e-13 * T4 - 2.95683054e+04 * invT) * - 0.0217065705789142; + result += y[68] * + (-5.76850955e-01 + 2.92858167e-02 * T - 1.73845099e-05 * T2 + + 5.33639892e-09 * T3 - 6.74917252e-13 * T4) * + 0.0217065705789142; // species 76: PC2H4OH - result += - y[76] * - (+1.17714711e+00 + 1.24057842e-02 * T - 5.00998343e-06 * T2 + - 1.19751696e-09 * T3 - 1.28198842e-13 * T4 - 4.95369043e+03 * invT) * - 0.0221921395441735; + result += y[76] * + (+1.77147110e-01 + 2.48115685e-02 * T - 1.50299503e-05 * T2 + + 4.79006785e-09 * T3 - 6.40994211e-13 * T4) * + 0.0221921395441735; // species 110: CH3COCH2 - result += - y[110] * - (+1.80339187e+00 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + - 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - 5.37233261e+03 * invT) * - 0.0175217269414073; + result += y[110] * + (+8.03391870e-01 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + + 6.38199034e-09 * T3 - 8.66103180e-13 * T4) * + 0.0175217269414073; } else { // species 56: CH3CO3H - result += - y[56] * - (+1.25060485e+01 + 4.73894848e-03 * T - 1.10134082e-06 * T2 + - 1.29907698e-10 * T3 - 6.08467136e-15 * T4 - 4.59856703e+04 * invT) * - 0.0131490710181326; + result += y[56] * + (+1.15060485e+01 + 9.47789695e-03 * T - 3.30402246e-06 * T2 + + 5.19630793e-10 * T3 - 3.04233568e-14 * T4) * + 0.0131490710181326; // species 60: CH3CO3 - result += - y[60] * - (+1.12522498e+01 + 4.16826336e-03 * T - 9.63381767e-07 * T2 + - 1.13195433e-10 * T3 - 5.28708912e-15 * T4 - 2.60238584e+04 * invT) * - 0.0133256932691923; + result += y[60] * + (+1.02522498e+01 + 8.33652672e-03 * T - 2.89014530e-06 * T2 + + 4.52781734e-10 * T3 - 2.64354456e-14 * T4) * + 0.0133256932691923; // species 68: C2H5OH - result += - y[68] * - (+7.95264841e+00 + 6.57870720e-03 * T - 1.47897786e-06 * T2 + - 1.70550290e-10 * T3 - 7.86192670e-15 * T4 - 3.23602958e+04 * invT) * - 0.0217065705789142; + result += y[68] * + (+6.95264841e+00 + 1.31574144e-02 * T - 4.43693359e-06 * T2 + + 6.82201160e-10 * T3 - 3.93096335e-14 * T4) * + 0.0217065705789142; // species 76: PC2H4OH - result += - y[76] * - (+7.52241939e+00 + 5.52463575e-03 * T - 1.24192155e-06 * T2 + - 1.43206849e-10 * T3 - 6.60123518e-15 * T4 - 7.29333590e+03 * invT) * - 0.0221921395441735; + result += y[76] * + (+6.52241939e+00 + 1.10492715e-02 * T - 3.72576465e-06 * T2 + + 5.72827397e-10 * T3 - 3.30061759e-14 * T4) * + 0.0221921395441735; // species 110: CH3COCH2 - result += - y[110] * - (+1.02303975e+01 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + - 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - 8.44380462e+03 * invT) * - 0.0175217269414073; + result += y[110] * + (+9.23039750e+00 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + + 6.25205246e-10 * T3 - 3.63784362e-14 * T4) * + 0.0175217269414073; } // species with midpoint at T=1475 kelvin if (T < 1475) { // species 57: OCH2OCHO - result += - y[57] * - (+5.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - - 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - 4.02242792e+04 * invT) * - 0.0133256932691923; + result += y[57] * + (+4.19690837e+00 + 1.58839723e-02 * T + 3.53540547e-07 * T2 - + 6.10456923e-09 * T3 + 1.94661801e-12 * T4) * + 0.0133256932691923; } else { // species 57: OCH2OCHO - result += - y[57] * - (+1.20233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + - 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - 4.33647231e+04 * invT) * - 0.0133256932691923; + result += y[57] * + (+1.10233916e+01 + 8.11262659e-03 * T - 2.91356462e-06 * T2 + + 4.67340384e-10 * T3 - 2.77375525e-14 * T4) * + 0.0133256932691923; } // species with midpoint at T=1395 kelvin if (T < 1395) { // species 58: IC3H7O - result += - y[58] * - (-1.00369576e-01 + 2.15559464e-02 * T - 1.03543939e-05 * T2 + - 3.01670910e-09 * T3 - 3.94429934e-13 * T4 - 8.44902998e+03 * invT) * - 0.0169239101001895; + result += y[58] * + (-1.10036958e+00 + 4.31118928e-02 * T - 3.10631817e-05 * T2 + + 1.20668364e-08 * T3 - 1.97214967e-12 * T4) * + 0.0169239101001895; // species 64: CH3CO2 - result += - y[64] * - (+1.37440768e+00 + 1.24557802e-02 * T - 5.81029647e-06 * T2 + - 1.56199877e-09 * T3 - 1.81903367e-13 * T4 - 2.72330150e+04 * invT) * - 0.0169365219158594; + result += y[64] * + (+3.74407680e-01 + 2.49115604e-02 * T - 1.74308894e-05 * T2 + + 6.24799508e-09 * T3 - 9.09516835e-13 * T4) * + 0.0169365219158594; } else { // species 58: IC3H7O - result += - y[58] * - (+1.14592753e+01 + 7.79514060e-03 * T - 1.78147742e-06 * T2 + - 2.07714527e-10 * T3 - 9.64910578e-15 * T4 - 1.24638531e+04 * invT) * - 0.0169239101001895; + result += y[58] * + (+1.04592753e+01 + 1.55902812e-02 * T - 5.34443227e-06 * T2 + + 8.30858106e-10 * T3 - 4.82455289e-14 * T4) * + 0.0169239101001895; // species 64: CH3CO2 - result += - y[64] * - (+8.54059736e+00 + 4.16475607e-03 * T - 9.49073367e-07 * T2 + - 1.10481799e-10 * T3 - 5.12746788e-15 * T4 - 2.97290678e+04 * invT) * - 0.0169365219158594; + result += y[64] * + (+7.54059736e+00 + 8.32951214e-03 * T - 2.84722010e-06 * T2 + + 4.41927196e-10 * T3 - 2.56373394e-14 * T4) * + 0.0169365219158594; } // species with midpoint at T=1603 kelvin if (T < 1603) { // species 61: HOCH2OCO - result += - y[61] * - (+6.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - - 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - 4.39526183e+04 * invT) * - 0.0133256932691923; + result += y[61] * + (+5.08180801e+00 + 1.28768359e-02 * T + 2.04419418e-06 * T2 - + 6.10154921e-09 * T3 + 1.79820559e-12 * T4) * + 0.0133256932691923; } else { // species 61: HOCH2OCO - result += - y[61] * - (+1.13737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + - 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - 4.65575743e+04 * invT) * - 0.0133256932691923; + result += y[61] * + (+1.03737391e+01 + 8.17663898e-03 * T - 2.92034021e-06 * T2 + + 4.66695616e-10 * T3 - 2.76276823e-14 * T4) * + 0.0133256932691923; } // species with midpoint at T=1379 kelvin if (T < 1379) { // species 62: C3H6O1-2 - result += - y[62] * - (-1.21988153e+00 + 2.14289386e-02 * T - 1.05843416e-05 * T2 + - 3.04409340e-09 * T3 - 3.88308606e-13 * T4 - 1.22953761e+04 * invT) * - 0.0172176308539945; + result += y[62] * + (-2.21988153e+00 + 4.28578772e-02 * T - 3.17530249e-05 * T2 + + 1.21763736e-08 * T3 - 1.94154303e-12 * T4) * + 0.0172176308539945; // species 74: C3KET13 - result += - y[74] * - (+3.55241022e+00 + 2.09360135e-02 * T - 9.81834567e-06 * T2 + - 2.74957250e-09 * T3 - 3.50091954e-13 * T4 - 3.48902671e+04 * invT) * - 0.0111014898199338; + result += y[74] * + (+2.55241022e+00 + 4.18720270e-02 * T - 2.94550370e-05 * T2 + + 1.09982900e-08 * T3 - 1.75045977e-12 * T4) * + 0.0111014898199338; // species 85: C3H52-13OOH - result += - y[85] * - (+4.12253742e+00 + 2.59776805e-02 * T - 1.27911242e-05 * T2 + - 3.64629093e-09 * T3 - 4.59641072e-13 * T4 - 1.22759164e+04 * invT) * - 0.0093383760564038; + result += y[85] * + (+3.12253742e+00 + 5.19553611e-02 * T - 3.83733727e-05 * T2 + + 1.45851637e-08 * T3 - 2.29820536e-12 * T4) * + 0.0093383760564038; // species 113: CH3COCH2O2 - result += - y[113] * - (+5.95535468e+00 + 1.35127603e-02 * T - 4.57950103e-06 * T2 + - 8.84339628e-10 * T3 - 8.07845114e-14 * T4 - 2.06679464e+04 * invT) * - 0.0112271247333558; + result += y[113] * + (+4.95535468e+00 + 2.70255205e-02 * T - 1.37385031e-05 * T2 + + 3.53735851e-09 * T3 - 4.03922557e-13 * T4) * + 0.0112271247333558; } else { // species 62: C3H6O1-2 - result += - y[62] * - (+1.19825289e+01 + 6.19823480e-03 * T - 1.46371271e-06 * T2 + - 1.74477795e-10 * T3 - 8.23170254e-15 * T4 - 1.69739189e+04 * invT) * - 0.0172176308539945; + result += y[62] * + (+1.09825289e+01 + 1.23964696e-02 * T - 4.39113813e-06 * T2 + + 6.97911182e-10 * T3 - 4.11585127e-14 * T4) * + 0.0172176308539945; // species 74: C3KET13 - result += - y[74] * - (+1.58927479e+01 + 7.04954615e-03 * T - 1.65372950e-06 * T2 + - 1.96248049e-10 * T3 - 9.22977856e-15 * T4 - 3.93774829e+04 * invT) * - 0.0111014898199338; + result += y[74] * + (+1.48927479e+01 + 1.40990923e-02 * T - 4.96118851e-06 * T2 + + 7.84992198e-10 * T3 - 4.61488928e-14 * T4) * + 0.0111014898199338; // species 85: C3H52-13OOH - result += - y[85] * - (+2.02817964e+01 + 7.40777155e-03 * T - 1.75167795e-06 * T2 + - 2.08990863e-10 * T3 - 9.86617830e-15 * T4 - 1.80085066e+04 * invT) * - 0.0093383760564038; + result += y[85] * + (+1.92817964e+01 + 1.48155431e-02 * T - 5.25503386e-06 * T2 + + 8.35963453e-10 * T3 - 4.93308915e-14 * T4) * + 0.0093383760564038; // species 113: CH3COCH2O2 - result += - y[113] * - (+1.27690342e+01 + 7.12774140e-03 * T - 1.64273820e-06 * T2 + - 1.92612230e-10 * T3 - 8.98221068e-15 * T4 - 2.34798669e+04 * invT) * - 0.0112271247333558; + result += y[113] * + (+1.17690342e+01 + 1.42554828e-02 * T - 4.92821461e-06 * T2 + + 7.70448921e-10 * T3 - 4.49110534e-14 * T4) * + 0.0112271247333558; } // species with midpoint at T=1690 kelvin if (T < 1690) { // species 63: OCHO - result += - y[63] * - (+1.35213452e+00 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + - 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - 2.02253647e+04 * invT) * - 0.0222138303307639; + result += y[63] * + (+3.52134520e-01 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + + 3.73679840e-09 * T3 - 4.81014498e-13 * T4) * + 0.0222138303307639; } else { // species 63: OCHO - result += - y[63] * - (+6.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + - 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - 2.17698466e+04 * invT) * - 0.0222138303307639; + result += y[63] * + (+5.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + + 2.36429200e-10 * T3 - 1.44167651e-14 * T4) * + 0.0222138303307639; } // species with midpoint at T=1686 kelvin if (T < 1686) { // species 65: CH3OCHO - result += - y[65] * - (+3.08839783e+00 + 1.01880024e-02 * T - 2.28259013e-06 * T2 - - 1.82046551e-10 * T3 + 1.12426043e-13 * T4 - 4.41855167e+04 * invT) * - 0.0166522347299008; + result += y[65] * + (+2.08839783e+00 + 2.03760048e-02 * T - 6.84777040e-06 * T2 - + 7.28186203e-10 * T3 + 5.62130216e-13 * T4) * + 0.0166522347299008; } else { // species 65: CH3OCHO - result += - y[65] * - (+8.69123518e+00 + 5.77515610e-03 * T - 1.42594162e-06 * T2 + - 1.75633265e-10 * T3 - 8.48667104e-15 * T4 - 4.64364769e+04 * invT) * - 0.0166522347299008; + result += y[65] * + (+7.69123518e+00 + 1.15503122e-02 * T - 4.27782486e-06 * T2 + + 7.02533059e-10 * T3 - 4.24333552e-14 * T4) * + 0.0166522347299008; } // species with midpoint at T=2035 kelvin if (T < 2035) { // species 66: C3H6O1-3 - result += - y[66] * - (-2.75717996e+00 + 2.13185801e-02 * T - 8.56104103e-06 * T2 + - 1.65745302e-09 * T3 - 1.06238665e-13 * T4 - 1.00990375e+04 * invT) * - 0.0172176308539945; + result += y[66] * + (-3.75717996e+00 + 4.26371602e-02 * T - 2.56831231e-05 * T2 + + 6.62981208e-09 * T3 - 5.31193325e-13 * T4) * + 0.0172176308539945; } else { // species 66: C3H6O1-3 - result += - y[66] * - (+1.02363953e+01 + 7.52573525e-03 * T - 1.87878845e-06 * T2 + - 2.33115864e-10 * T3 - 1.13220488e-14 * T4 - 1.46212029e+04 * invT) * - 0.0172176308539945; + result += y[66] * + (+9.23639530e+00 + 1.50514705e-02 * T - 5.63636534e-06 * T2 + + 9.32463455e-10 * T3 - 5.66102441e-14 * T4) * + 0.0172176308539945; } // species with midpoint at T=1422 kelvin if (T < 1422) { // species 67: HOCH2O2H - result += - y[67] * - (+1.85716693e+00 + 1.61576566e-02 * T - 8.99763007e-06 * T2 + - 2.79236210e-09 * T3 - 3.62568206e-13 * T4 - 4.00314471e+04 * invT) * - 0.0156152404747033; + result += y[67] * + (+8.57166930e-01 + 3.23153132e-02 * T - 2.69928902e-05 * T2 + + 1.11694484e-08 * T3 - 1.81284103e-12 * T4) * + 0.0156152404747033; } else { // species 67: HOCH2O2H - result += - y[67] * - (+1.16303827e+01 + 3.57566844e-03 * T - 7.96783433e-07 * T2 + - 9.14431977e-11 * T3 - 4.20399048e-15 * T4 - 4.31079242e+04 * invT) * - 0.0156152404747033; + result += y[67] * + (+1.06303827e+01 + 7.15133688e-03 * T - 2.39035030e-06 * T2 + + 3.65772791e-10 * T3 - 2.10199524e-14 * T4) * + 0.0156152404747033; } // species with midpoint at T=1601 kelvin if (T < 1601) { // species 69: CH3OCO - result += - y[69] * - (+4.16215406e+00 + 6.90187555e-03 * T - 1.02828703e-07 * T2 - - 1.14107704e-09 * T3 + 2.93819264e-13 * T4 - 2.11640115e+04 * invT) * - 0.0169365219158594; + result += y[69] * + (+3.16215406e+00 + 1.38037511e-02 * T - 3.08486109e-07 * T2 - + 4.56430814e-09 * T3 + 1.46909632e-12 * T4) * + 0.0169365219158594; } else { // species 69: CH3OCO - result += - y[69] * - (+9.73659803e+00 + 3.71216357e-03 * T - 8.85472597e-07 * T2 + - 1.06257786e-10 * T3 - 5.03649848e-15 * T4 - 2.37525535e+04 * invT) * - 0.0169365219158594; + result += y[69] * + (+8.73659803e+00 + 7.42432713e-03 * T - 2.65641779e-06 * T2 + + 4.25031143e-10 * T3 - 2.51824924e-14 * T4) * + 0.0169365219158594; } // species with midpoint at T=1412 kelvin if (T < 1412) { // species 71: HOCH2O2 - result += - y[71] * - (+2.85441621e+00 + 1.16831767e-02 * T - 6.27053300e-06 * T2 + - 1.99177379e-09 * T3 - 2.72693236e-13 * T4 - 2.29866196e+04 * invT) * - 0.0158649574819139; + result += y[71] * + (+1.85441621e+00 + 2.33663535e-02 * T - 1.88115990e-05 * T2 + + 7.96709515e-09 * T3 - 1.36346618e-12 * T4) * + 0.0158649574819139; } else { // species 71: HOCH2O2 - result += - y[71] * - (+9.04545938e+00 + 3.57611686e-03 * T - 7.90018920e-07 * T2 + - 9.00208702e-11 * T3 - 4.11500456e-15 * T4 - 2.49414886e+04 * invT) * - 0.0158649574819139; + result += y[71] * + (+8.04545938e+00 + 7.15223373e-03 * T - 2.37005676e-06 * T2 + + 3.60083481e-10 * T3 - 2.05750228e-14 * T4) * + 0.0158649574819139; } // species with midpoint at T=2018 kelvin if (T < 2018) { // species 73: CH2OCHO - result += - y[73] * - (+3.22498899e+00 + 9.51198020e-03 * T - 3.18461421e-06 * T2 + - 4.26804960e-10 * T3 + 1.70986942e-15 * T4 - 2.20531823e+04 * invT) * - 0.0169365219158594; + result += y[73] * + (+2.22498899e+00 + 1.90239604e-02 * T - 9.55384264e-06 * T2 + + 1.70721984e-09 * T3 + 8.54934709e-15 * T4) * + 0.0169365219158594; } else { // species 73: CH2OCHO - result += - y[73] * - (+8.44397265e+00 + 4.40702928e-03 * T - 1.07676539e-06 * T2 + - 1.31730873e-10 * T3 - 6.33613678e-15 * T4 - 2.39555479e+04 * invT) * - 0.0169365219158594; + result += y[73] * + (+7.44397265e+00 + 8.81405857e-03 * T - 3.23029618e-06 * T2 + + 5.26923491e-10 * T3 - 3.16806839e-14 * T4) * + 0.0169365219158594; } // species with midpoint at T=1420 kelvin if (T < 1420) { // species 75: OCH2O2H - result += - y[75] * - (+1.93823075e+00 + 1.50732865e-02 * T - 8.70177173e-06 * T2 + - 2.73658905e-09 * T3 - 3.56625384e-13 * T4 - 1.38166625e+04 * invT) * - 0.0158649574819139; + result += y[75] * + (+9.38230750e-01 + 3.01465730e-02 * T - 2.61053152e-05 * T2 + + 1.09463562e-08 * T3 - 1.78312692e-12 * T4) * + 0.0158649574819139; } else { // species 75: OCH2O2H - result += - y[75] * - (+1.15398246e+01 + 2.67145716e-03 * T - 6.06263057e-07 * T2 + - 7.04921562e-11 * T3 - 3.27168696e-15 * T4 - 1.68237489e+04 * invT) * - 0.0158649574819139; + result += y[75] * + (+1.05398246e+01 + 5.34291432e-03 * T - 1.81878917e-06 * T2 + + 2.81968625e-10 * T3 - 1.63584348e-14 * T4) * + 0.0158649574819139; } // species with midpoint at T=1371 kelvin if (T < 1371) { // species 77: C3KET21 - result += - y[77] * - (+4.55686367e+00 + 1.78538418e-02 * T - 6.49040180e-06 * T2 + - 1.17673858e-09 * T3 - 7.39507614e-14 * T4 - 3.86710975e+04 * invT) * - 0.0111014898199338; + result += y[77] * + (+3.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + + 4.70695431e-09 * T3 - 3.69753807e-13 * T4) * + 0.0111014898199338; } else { // species 77: C3KET21 - result += - y[77] * - (+1.56377776e+01 + 7.20296710e-03 * T - 1.69602694e-06 * T2 + - 2.01769030e-10 * T3 - 9.50591300e-15 * T4 - 4.30657975e+04 * invT) * - 0.0111014898199338; + result += y[77] * + (+1.46377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + + 8.07076119e-10 * T3 - 4.75295650e-14 * T4) * + 0.0111014898199338; } // species with midpoint at T=1452 kelvin if (T < 1452) { // species 78: HOCH2O - result += - y[78] * - (+4.11183145e+00 + 3.76925348e-03 * T + 1.25779123e-06 * T2 - - 1.34686501e-09 * T3 + 2.91231774e-13 * T4 - 2.12471918e+04 * invT) * - 0.0212616673399528; + result += y[78] * + (+3.11183145e+00 + 7.53850697e-03 * T + 3.77337370e-06 * T2 - + 5.38746005e-09 * T3 + 1.45615887e-12 * T4) * + 0.0212616673399528; } else { // species 78: HOCH2O - result += - y[78] * - (+6.39521515e+00 + 3.71836521e-03 * T - 8.34741180e-07 * T2 + - 9.62199280e-11 * T3 - 4.43557378e-15 * T4 - 2.25557758e+04 * invT) * - 0.0212616673399528; + result += y[78] * + (+5.39521515e+00 + 7.43673043e-03 * T - 2.50422354e-06 * T2 + + 3.84879712e-10 * T3 - 2.21778689e-14 * T4) * + 0.0212616673399528; } // species with midpoint at T=1383 kelvin if (T < 1383) { // species 87: C2H5O2H - result += - y[87] * - (+1.29970294e+00 + 1.82744210e-02 * T - 8.42696250e-06 * T2 + - 2.29936701e-09 * T3 - 2.82724466e-13 * T4 - 2.18866647e+04 * invT) * - 0.0161113617322936; + result += y[87] * + (+2.99702940e-01 + 3.65488420e-02 * T - 2.52808875e-05 * T2 + + 9.19746803e-09 * T3 - 1.41362233e-12 * T4) * + 0.0161113617322936; } else { // species 87: C2H5O2H - result += - y[87] * - (+1.19442992e+01 + 6.31357985e-03 * T - 1.47258918e-06 * T2 + - 1.74081838e-10 * T3 - 8.16537922e-15 * T4 - 2.57408634e+04 * invT) * - 0.0161113617322936; + result += y[87] * + (+1.09442992e+01 + 1.26271597e-02 * T - 4.41776755e-06 * T2 + + 6.96327353e-10 * T3 - 4.08268961e-14 * T4) * + 0.0161113617322936; } // species with midpoint at T=1674 kelvin if (T < 1674) { // species 89: C3H6OH - result += - y[89] * - (+1.20494302e+00 + 1.65428942e-02 * T - 5.46312123e-06 * T2 + - 7.95259795e-10 * T3 - 1.36845858e-14 * T4 - 9.12961720e+03 * invT) * - 0.0169239101001895; + result += y[89] * + (+2.04943020e-01 + 3.30857885e-02 * T - 1.63893637e-05 * T2 + + 3.18103918e-09 * T3 - 6.84229288e-14 * T4) * + 0.0169239101001895; } else { // species 89: C3H6OH - result += - y[89] * - (+9.31287816e+00 + 8.37896060e-03 * T - 1.91851827e-06 * T2 + - 2.25146090e-10 * T3 - 1.05313367e-14 * T4 - 1.20169635e+04 * invT) * - 0.0169239101001895; + result += y[89] * + (+8.31287816e+00 + 1.67579212e-02 * T - 5.75555480e-06 * T2 + + 9.00584362e-10 * T3 - 5.26566836e-14 * T4) * + 0.0169239101001895; } // species with midpoint at T=1397 kelvin if (T < 1397) { // species 93: HOC3H6O2 - result += - y[93] * - (+3.06954289e+00 + 2.21552820e-02 * T - 1.06212087e-05 * T2 + - 3.16023217e-09 * T3 - 4.25503802e-13 * T4 - 2.75893676e+04 * invT) * - 0.0109786355751707; + result += y[93] * + (+2.06954289e+00 + 4.43105640e-02 * T - 3.18636260e-05 * T2 + + 1.26409287e-08 * T3 - 2.12751901e-12 * T4) * + 0.0109786355751707; // species 96: C3H5-A - result += - y[96] * - (-5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.93834226e+04 * invT) * - 0.0243468945535997; + result += y[96] * + (-1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * + 0.0243468945535997; // species 105: C2H3OOH - result += - y[105] * - (+2.14763346e-01 + 2.20040217e-02 * T - 1.53312316e-05 * T2 + - 5.92904913e-09 * T3 - 9.42302964e-13 * T4 - 8.50786546e+03 * invT) * - 0.0166522347299008; + result += y[105] * + (-7.85236654e-01 + 4.40080434e-02 * T - 4.59936948e-05 * T2 + + 2.37161965e-08 * T3 - 4.71151482e-12 * T4) * + 0.0166522347299008; } else { // species 93: HOC3H6O2 - result += - y[93] * - (+1.42691004e+01 + 8.59189125e-03 * T - 1.94473179e-06 * T2 + - 2.25248548e-10 * T3 - 1.04143242e-14 * T4 - 3.14501750e+04 * invT) * - 0.0109786355751707; + result += y[93] * + (+1.32691004e+01 + 1.71837825e-02 * T - 5.83419536e-06 * T2 + + 9.00994191e-10 * T3 - 5.20716210e-14 * T4) * + 0.0109786355751707; // species 96: C3H5-A - result += - y[96] * - (+8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.63576092e+04 * invT) * - 0.0243468945535997; + result += y[96] * + (+7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * + 0.0243468945535997; // species 105: C2H3OOH - result += - y[105] * - (+1.21879394e+01 + 3.77256053e-03 * T - 8.72641583e-07 * T2 + - 1.02593562e-10 * T3 - 4.79394364e-15 * T4 - 1.18702589e+04 * invT) * - 0.0166522347299008; + result += y[105] * + (+1.11879394e+01 + 7.54512107e-03 * T - 2.61792475e-06 * T2 + + 4.10374249e-10 * T3 - 2.39697182e-14 * T4) * + 0.0166522347299008; } // species with midpoint at T=1416 kelvin if (T < 1416) { // species 95: C2H4O2H - result += - y[95] * - (+3.54721135e+00 + 1.34211424e-02 * T - 6.15354053e-06 * T2 + - 1.67718915e-09 * T3 - 1.99088123e-13 * T4 + 3.23432979e+03 * invT) * - 0.0163773337700622; + result += y[95] * + (+2.54721135e+00 + 2.68422848e-02 * T - 1.84606216e-05 * T2 + + 6.70875659e-09 * T3 - 9.95440617e-13 * T4) * + 0.0163773337700622; } else { // species 95: C2H4O2H - result += - y[95] * - (+1.04141161e+01 + 5.17677090e-03 * T - 1.13600872e-06 * T2 + - 1.28832050e-10 * T3 - 5.86886484e-15 * T4 + 9.20494999e+02 * invT) * - 0.0163773337700622; + result += y[95] * + (+9.41411610e+00 + 1.03535418e-02 * T - 3.40802617e-06 * T2 + + 5.15328200e-10 * T3 - 2.93443242e-14 * T4) * + 0.0163773337700622; } // species with midpoint at T=1400 kelvin if (T < 1400) { // species 97: CH3CHCO - result += - y[97] * - (+1.48380119e+00 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + - 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - 1.15276540e+04 * invT) * - 0.0178367579908676; + result += y[97] * + (+4.83801190e-01 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + + 1.20499164e-08 * T3 - 2.18365931e-12 * T4) * + 0.0178367579908676; // species 108: C3H4-P - result += - y[108] * - (+3.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - - 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + 2.14840800e+04 * invT) * - 0.0249594409085237; + result += y[108] * + (+2.02973000e+00 + 1.49896100e-02 * T - 1.39850000e-06 * T2 - + 3.96961900e-09 * T3 + 1.38821700e-12 * T4) * + 0.0249594409085237; // species 111: C3H4-A - result += - y[111] * - (+2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * - 0.0249594409085237; + result += y[111] * + (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * + 0.0249594409085237; } else { // species 97: CH3CHCO - result += - y[97] * - (+1.00219123e+01 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + - 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - 1.42482738e+04 * invT) * - 0.0178367579908676; + result += y[97] * + (+9.02191230e+00 + 9.56966300e-03 * T - 3.26221644e-06 * T2 + + 5.05231706e-10 * T3 - 2.92593257e-14 * T4) * + 0.0178367579908676; // species 108: C3H4-P - result += - y[108] * - (+9.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - - 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + 1.86027700e+04 * invT) * - 0.0249594409085237; + result += y[108] * + (+8.76810200e+00 + 5.21915100e-03 * T - 3.75314000e-07 * T2 - + 2.99219100e-10 * T3 + 5.10787800e-14 * T4) * + 0.0249594409085237; // species 111: C3H4-A - result += - y[111] * - (+9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * - 0.0249594409085237; + result += y[111] * + (+8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * + 0.0249594409085237; } // species with midpoint at T=1399 kelvin if (T < 1399) { // species 99: C2H4O1-2 - result += - y[99] * - (-1.44361790e+00 + 1.45918554e-02 * T - 6.56016847e-06 * T2 + - 1.66868144e-09 * T3 - 1.80427868e-13 * T4 - 7.43433507e+03 * invT) * - 0.0226999296302181; + result += y[99] * + (-2.44361790e+00 + 2.91837107e-02 * T - 1.96805054e-05 * T2 + + 6.67472575e-09 * T3 - 9.02139342e-13 * T4) * + 0.0226999296302181; } else { // species 99: C2H4O1-2 - result += - y[99] * - (+6.99485763e+00 + 5.03862295e-03 * T - 1.15073644e-06 * T2 + - 1.34142804e-10 * T3 - 6.23127086e-15 * T4 - 1.04091344e+04 * invT) * - 0.0226999296302181; + result += y[99] * + (+5.99485763e+00 + 1.00772459e-02 * T - 3.45220932e-06 * T2 + + 5.36571216e-10 * T3 - 3.11563543e-14 * T4) * + 0.0226999296302181; } // species with midpoint at T=1394 kelvin if (T < 1394) { // species 101: AC3H5OOH - result += - y[101] * - (+2.43934647e+00 + 2.01035319e-02 * T - 9.84408930e-06 * T2 + - 2.86789000e-09 * T3 - 3.70341022e-13 * T4 - 9.43679906e+03 * invT) * - 0.0134991023096964; + result += y[101] * + (+1.43934647e+00 + 4.02070638e-02 * T - 2.95322679e-05 * T2 + + 1.14715600e-08 * T3 - 1.85170511e-12 * T4) * + 0.0134991023096964; } else { // species 101: AC3H5OOH - result += - y[101] * - (+1.36837693e+01 + 6.69840245e-03 * T - 1.53844544e-06 * T2 + - 1.79997240e-10 * T3 - 8.38219976e-15 * T4 - 1.33165248e+04 * invT) * - 0.0134991023096964; + result += y[101] * + (+1.26837693e+01 + 1.33968049e-02 * T - 4.61533631e-06 * T2 + + 7.19988958e-10 * T3 - 4.19109988e-14 * T4) * + 0.0134991023096964; } // species with midpoint at T=1492 kelvin if (T < 1492) { // species 103: C2H3O1-2 - result += - y[103] * - (-1.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + - 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + 1.52459425e+04 * invT) * - 0.0232315019165989; + result += y[103] * + (-2.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + + 1.00522325e-08 * T3 - 1.61259036e-12 * T4) * + 0.0232315019165989; } else { // species 103: C2H3O1-2 - result += - y[103] * - (+6.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + - 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + 1.26442200e+04 * invT) * - 0.0232315019165989; + result += y[103] * + (+5.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + + 3.32190767e-10 * T3 - 1.87124555e-14 * T4) * + 0.0232315019165989; } // species with midpoint at T=1374 kelvin if (T < 1374) { // species 107: CH3COCH3 - result += - y[107] * - (+1.30767163e+00 + 1.46010871e-02 * T - 3.96818723e-06 * T2 + - 1.63037522e-10 * T3 + 9.35502406e-14 * T4 - 2.75328269e+04 * invT) * - 0.0172176308539945; + result += y[107] * + (+3.07671630e-01 + 2.92021742e-02 * T - 1.19045617e-05 * T2 + + 6.52150087e-10 * T3 + 4.67751203e-13 * T4) * + 0.0172176308539945; } else { // species 107: CH3COCH3 - result += - y[107] * - (+9.91421984e+00 + 7.30153545e-03 * T - 1.68695255e-06 * T2 + - 1.98170714e-10 * T3 - 9.25479290e-15 * T4 - 3.11167423e+04 * invT) * - 0.0172176308539945; + result += y[107] * + (+8.91421984e+00 + 1.46030709e-02 * T - 5.06085765e-06 * T2 + + 7.92682855e-10 * T3 - 4.62739645e-14 * T4) * + 0.0172176308539945; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[118]; // temporary energy array + amrex::Real hml[118]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 118; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -13756,13 +13031,13 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: H result += y[0] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716300e+04 * invT) * 0.9920634920634921; // species 116: AR result += y[116] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * 0.0250312891113892; @@ -13771,410 +13046,410 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 1: H2 result += y[1] * - (+2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + (+3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * 0.4960317460317460; // species 2: C result += y[2] * - (+1.49858500e+00 + 4.04288850e-05 * T - 8.99232333e-08 * T2 + + (+2.49858500e+00 + 4.04288850e-05 * T - 8.99232333e-08 * T2 + 7.60182250e-11 * T3 - 2.21330400e-14 * T4 + 8.54587800e+04 * invT) * 0.0832570144034635; // species 4: C3H2 result += y[4] * - (+2.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + + (+3.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + 6.35042100e+04 * invT) * 0.0262818996557071; // species 5: O result += y[5] * - (+1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + (+2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * 0.0625039064941559; // species 6: CH result += y[6] * - (+2.20020200e+00 + 1.03643800e-03 * T - 1.71147700e-06 * T2 + + (+3.20020200e+00 + 1.03643800e-03 * T - 1.71147700e-06 * T2 + 1.43347250e-09 * T3 - 3.91106600e-13 * T4 + 7.04525900e+04 * invT) * 0.0768108149627468; // species 9: O2 result += y[9] * - (+2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + (+3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * 0.0312519532470779; // species 14: C2H5 result += y[14] * - (+1.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + + (+2.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + 1.28704000e+04 * invT) * 0.0344091941366733; // species 17: H2O result += y[17] * - (+2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + (+3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * 0.0555092978073827; // species 18: C2H4 result += y[18] * - (-1.86148800e+00 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + + (-8.61488000e-01 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + 5.57304600e+03 * invT) * 0.0356455407428531; // species 21: C2H3 result += y[21] * - (+1.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - + (+2.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + 3.33522500e+04 * invT) * 0.0369740442209569; // species 24: HO2 result += y[24] * - (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * 0.0302975216627280; // species 25: C2H2 result += y[25] * - (+1.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + + (+2.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + 2.61244400e+04 * invT) * 0.0384054074813734; // species 28: H2O2 result += y[28] * - (+2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + (+3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * 0.0293996589639560; // species 29: C2H result += y[29] * - (+1.73770400e+00 + 4.02422300e-03 * T - 3.08143667e-06 * T2 + + (+2.73770400e+00 + 4.02422300e-03 * T - 3.08143667e-06 * T2 + 1.63131475e-09 * T3 - 3.87916000e-13 * T4 + 6.68381300e+04 * invT) * 0.0399520575309628; // species 32: CH3CHO result += y[32] * - (+1.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - + (+2.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - 2.82035000e-09 * T3 + 8.52713200e-13 * T4 - 2.12458900e+04 * invT) * 0.0226999296302181; // species 35: CO result += y[35] * - (+2.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + + (+3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * 0.0357015351660121; // species 36: CH3CO result += y[36] * - (+2.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - + (+3.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - 2.25236550e-09 * T3 + 6.38743600e-13 * T4 - 4.10850800e+03 * invT) * 0.0232315019165989; // species 39: CO2 result += y[39] * - (+1.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + + (+2.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * 0.0227226249176305; // species 40: CH2CHO result += y[40] * - (+2.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - + (+3.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147700e+03 * invT) * 0.0232315019165989; // species 43: CH2O result += y[43] * - (+6.52731000e-01 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + + (+1.65273100e+00 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - 1.48654000e+04 * invT) * 0.0333044694598015; // species 44: CH2CO result += y[44] * - (+1.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + (+2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * 0.0237885672145967; // species 47: HCO result += y[47] * - (+1.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + + (+2.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + 4.15992200e+03 * invT) * 0.0344613688055690; // species 48: HCCO result += y[48] * - (+4.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + (+5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * 0.0243730044602598; // species 52: HCCOH result += y[52] * - (+2.89946500e+00 + 4.85053750e-03 * T - 1.03976967e-07 * T2 - + (+3.89946500e+00 + 4.85053750e-03 * T - 1.03976967e-07 * T2 - 1.38443300e-09 * T3 + 4.93146400e-13 * T4 + 8.70119000e+03 * invT) * 0.0237885672145967; // species 82: CH3OH result += y[82] * - (+1.66011500e+00 + 3.67075400e-03 * T + 2.39001700e-06 * T2 - + (+2.66011500e+00 + 3.67075400e-03 * T + 2.39001700e-06 * T2 - 2.19829850e-09 * T3 + 4.78114000e-13 * T4 - 2.53534800e+04 * invT) * 0.0312090381374446; // species 86: CH2OH result += y[86] * - (+1.86262800e+00 + 5.00763500e-03 * T - 1.76181200e-07 * T2 - + (+2.86262800e+00 + 5.00763500e-03 * T - 1.76181200e-07 * T2 - 1.28463500e-09 * T3 + 4.49208200e-13 * T4 - 3.34967900e+03 * invT) * 0.0322227234645872; // species 90: CH3O result += y[90] * - (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + 9.78601100e+02 * invT) * 0.0322227234645872; // species 102: CH4 result += y[102] * - (-2.21258500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + + (+7.78741500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * 0.0623324814560868; // species 106: CH3 result += y[106] * - (+1.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + + (+2.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + 1.64237800e+04 * invT) * 0.0665114732291320; // species 109: CH2 result += y[109] * - (+2.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + + (+3.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + 4.53679100e+04 * invT) * 0.0712910814857061; // species 112: CH2(S) result += y[112] * - (+2.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + + (+3.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + 4.98936800e+04 * invT) * 0.0712910814857061; // species 114: C3H3 result += y[114] * - (+3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + (+4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * 0.0256036049875823; // species 115: HE result += y[115] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * 0.2498374807187924; // species 117: N2 result += y[117] * - (+2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * 0.0356964374955379; } else { // species 1: H2 result += y[1] * - (+1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + (+2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * 0.4960317460317460; // species 2: C result += y[2] * - (+1.60208700e+00 - 8.93540500e-05 * T + 3.02901367e-08 * T2 - + (+2.60208700e+00 - 8.93540500e-05 * T + 3.02901367e-08 * T2 - 2.87483250e-12 * T3 + 6.62168800e-17 * T4 + 8.54215400e+04 * invT) * 0.0832570144034635; // species 4: C3H2 result += y[4] * - (+6.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - + (+7.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + 6.25972200e+04 * invT) * 0.0262818996557071; // species 5: O result += y[5] * - (+1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + (+2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * 0.0625039064941559; // species 6: CH result += y[6] * - (+1.19622300e+00 + 1.17019050e-03 * T - 2.35273367e-07 * T2 + + (+2.19622300e+00 + 1.17019050e-03 * T - 2.35273367e-07 * T2 + 2.25189550e-11 * T3 - 7.71008000e-16 * T4 + 7.08672300e+04 * invT) * 0.0768108149627468; // species 9: O2 result += y[9] * - (+2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + (+3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * 0.0312519532470779; // species 14: C2H5 result += y[14] * - (+6.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - + (+7.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + 1.06745500e+04 * invT) * 0.0344091941366733; // species 17: H2O result += y[17] * - (+1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + (+2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * 0.0555092978073827; // species 18: C2H4 result += y[18] * - (+2.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + + (+3.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + 4.42828900e+03 * invT) * 0.0356455407428531; // species 21: C2H3 result += y[21] * - (+4.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - + (+5.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + 3.18543500e+04 * invT) * 0.0369740442209569; // species 24: HO2 result += y[24] * - (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * 0.0302975216627280; // species 25: C2H2 result += y[25] * - (+3.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + + (+4.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + 2.56676600e+04 * invT) * 0.0384054074813734; // species 28: H2O2 result += y[28] * - (+3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + (+4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * 0.0293996589639560; // species 29: C2H result += y[29] * - (+2.98636700e+00 + 1.57156150e-03 * T - 4.22414333e-07 * T2 + + (+3.98636700e+00 + 1.57156150e-03 * T - 4.22414333e-07 * T2 + 7.31090750e-11 * T3 - 5.43264000e-15 * T4 + 6.65588400e+04 * invT) * 0.0399520575309628; // species 32: CH3CHO result += y[32] * - (+4.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + + (+5.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + 1.35322800e-10 * T3 - 5.79368800e-15 * T4 - 2.26456900e+04 * invT) * 0.0226999296302181; // species 35: CO result += y[35] * - (+2.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + + (+3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * 0.0357015351660121; // species 36: CH3CO result += y[36] * - (+4.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + + (+5.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + 1.05959400e-10 * T3 - 4.53680800e-15 * T4 - 5.18786300e+03 * invT) * 0.0232315019165989; // species 39: CO2 result += y[39] * - (+3.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + + (+4.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * 0.0227226249176305; // species 40: CH2CHO result += y[40] * - (+4.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + + (+5.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * 0.0232315019165989; // species 43: CH2O result += y[43] * - (+1.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + + (+2.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - 1.53203700e+04 * invT) * 0.0333044694598015; // species 44: CH2CO result += y[44] * - (+5.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + (+6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * 0.0237885672145967; // species 47: HCO result += y[47] * - (+2.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + + (+3.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + 3.91632400e+03 * invT) * 0.0344613688055690; // species 48: HCCO result += y[48] * - (+5.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + (+6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * 0.0243730044602598; // species 52: HCCOH result += y[52] * - (+6.32832400e+00 + 1.66820800e-03 * T - 1.00823500e-07 * T2 - + (+7.32832400e+00 + 1.66820800e-03 * T - 1.00823500e-07 * T2 - 4.45276500e-11 * T3 + 6.49033600e-15 * T4 + 7.59825800e+03 * invT) * 0.0237885672145967; // species 82: CH3OH result += y[82] * - (+3.02906100e+00 + 4.68829650e-03 * T - 1.01675133e-06 * T2 + + (+4.02906100e+00 + 4.68829650e-03 * T - 1.01675133e-06 * T2 + 1.08969825e-10 * T3 - 4.44944600e-15 * T4 - 2.61579100e+04 * invT) * 0.0312090381374446; // species 86: CH2OH result += y[86] * - (+5.32752000e+00 + 1.80413550e-03 * T - 1.06718233e-07 * T2 - + (+6.32752000e+00 + 1.80413550e-03 * T - 1.06718233e-07 * T2 - 4.84687500e-11 * T3 + 7.01941000e-15 * T4 - 4.47450900e+03 * invT) * 0.0322227234645872; // species 90: CH3O result += y[90] * - (+2.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + (+3.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832500e+02 * invT) * 0.0322227234645872; // species 102: CH4 result += y[102] * - (+6.83479000e-01 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + + (+1.68347900e+00 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * 0.0623324814560868; // species 106: CH3 result += y[106] * - (+1.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + + (+2.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + 1.64378100e+04 * invT) * 0.0665114732291320; // species 109: CH2 result += y[109] * - (+2.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - + (+3.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + 4.53413400e+04 * invT) * 0.0712910814857061; // species 112: CH2(S) result += y[112] * - (+2.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - + (+3.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + 4.98497500e+04 * invT) * 0.0712910814857061; // species 114: C3H3 result += y[114] * - (+7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + (+8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * 0.0256036049875823; // species 115: HE result += y[115] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * 0.2498374807187924; // species 117: N2 result += y[117] * - (+1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + (+2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; } @@ -14184,14 +13459,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 3: CH3COCH2O2H result += y[3] * - (+3.94789761e+00 + 1.80237216e-02 * T - 7.39066443e-06 * T2 + + (+4.94789761e+00 + 1.80237216e-02 * T - 7.39066443e-06 * T2 + 1.74574218e-09 * T3 - 1.84253852e-13 * T4 - 3.88687178e+04 * invT) * 0.0111014898199338; } else { // species 3: CH3COCH2O2H result += y[3] * - (+1.42372810e+01 + 7.20573255e-03 * T - 1.67096670e-06 * T2 + + (+1.52372810e+01 + 7.20573255e-03 * T - 1.67096670e-06 * T2 + 1.96767807e-10 * T3 - 9.20451568e-15 * T4 - 4.27564444e+04 * invT) * 0.0111014898199338; } @@ -14201,14 +13476,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 7: CH3COCH2O result += y[7] * - (+2.72927689e+00 + 1.31971848e-02 * T - 3.65988287e-06 * T2 + + (+3.72927689e+00 + 1.31971848e-02 * T - 3.65988287e-06 * T2 + 2.14546326e-10 * T3 + 6.78949180e-14 * T4 - 1.91551565e+04 * invT) * 0.0136853197574961; } else { // species 7: CH3COCH2O result += y[7] * - (+1.04637586e+01 + 6.60621710e-03 * T - 1.52193498e-06 * T2 + + (+1.14637586e+01 + 6.60621710e-03 * T - 1.52193498e-06 * T2 + 1.78474384e-10 * T3 - 8.32562094e-15 * T4 - 2.23833017e+04 * invT) * 0.0136853197574961; } @@ -14218,14 +13493,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 8: C3H5O result += y[8] * - (+1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + (+1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + 9.58217784e+03 * invT) * 0.0175217269414073; } else { // species 8: C3H5O result += y[8] * - (+9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + (+1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + 6.26560810e+03 * invT) * 0.0175217269414073; } @@ -14235,38 +13510,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 10: C2H6 result += y[10] * - (-1.02528543e+00 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + + (-2.52854344e-02 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - 1.12345534e+04 * invT) * 0.0332557366145660; // species 16: C3H6OOH1-3 result += y[16] * - (+8.83314650e-01 + 2.20078026e-02 * T - 1.02619487e-05 * T2 + + (+1.88331465e+00 + 2.20078026e-02 * T - 1.02619487e-05 * T2 + 2.83037155e-09 * T3 - 3.50646368e-13 * T4 - 1.68779168e+02 * invT) * 0.0133178845872122; // species 46: NC3H7O2 result += y[46] * - (+1.10731492e+00 + 1.98082493e-02 * T - 8.31638663e-06 * T2 + + (+2.10731492e+00 + 1.98082493e-02 * T - 8.31638663e-06 * T2 + 2.14862575e-09 * T3 - 2.62480660e-13 * T4 - 7.93745567e+03 * invT) * 0.0133178845872122; } else { // species 10: C2H6 result += y[10] * - (+5.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + + (+6.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - 1.37500014e+04 * invT) * 0.0332557366145660; // species 16: C3H6OOH1-3 result += y[16] * - (+1.36881564e+01 + 7.49706000e-03 * T - 1.74685502e-06 * T2 + + (+1.46881564e+01 + 7.49706000e-03 * T - 1.74685502e-06 * T2 + 2.06365678e-10 * T3 - 9.67517904e-15 * T4 - 4.77342863e+03 * invT) * 0.0133178845872122; // species 46: NC3H7O2 result += y[46] * - (+1.16327059e+01 + 8.49553630e-03 * T - 1.96288958e-06 * T2 + + (+1.26327059e+01 + 8.49553630e-03 * T - 1.96288958e-06 * T2 + 2.30548849e-10 * T3 - 1.07646135e-14 * T4 - 1.19194652e+04 * invT) * 0.0133178845872122; } @@ -14276,26 +13551,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 11: C2H3CHO result += y[11] * - (-7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + (+2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * 0.0178367579908676; // species 37: CH2OCH2O2H result += y[37] * - (+1.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + + (+2.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - 1.44293306e+04 * invT) * 0.0129770695181614; } else { // species 11: C2H3CHO result += y[11] * - (+9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + (+1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - 1.49630281e+04 * invT) * 0.0178367579908676; // species 37: CH2OCH2O2H result += y[37] * - (+1.41191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + + (+1.51191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - 1.84114867e+04 * invT) * 0.0129770695181614; } @@ -14305,38 +13580,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 12: C3H6OOH1-2 result += y[12] * - (+1.87774562e+00 + 1.87083500e-02 * T - 7.86860210e-06 * T2 + + (+2.87774562e+00 + 1.87083500e-02 * T - 7.86860210e-06 * T2 + 1.94982715e-09 * T3 - 2.12085124e-13 * T4 - 7.82368119e+02 * invT) * 0.0133178845872122; // species 15: C2H3CO result += y[15] * - (+3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + (+1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + 4.25770215e+03 * invT) * 0.0181633246149375; // species 49: O2CH2OCH2O2H result += y[49] * - (+9.96405510e-01 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + + (+1.99640551e+00 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - 3.27628742e+04 * invT) * 0.0091695168581567; } else { // species 12: C3H6OOH1-2 result += y[12] * - (+1.14605763e+01 + 7.94447630e-03 * T - 1.77580702e-06 * T2 + + (+1.24605763e+01 + 7.94447630e-03 * T - 1.77580702e-06 * T2 + 2.03954698e-10 * T3 - 9.37446500e-15 * T4 - 4.20305196e+03 * invT) * 0.0133178845872122; // species 15: C2H3CO result += y[15] * - (+8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + (+9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT) * 0.0181633246149375; // species 49: O2CH2OCH2O2H result += y[49] * - (+1.82038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + + (+1.92038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - 3.79207055e+04 * invT) * 0.0091695168581567; } @@ -14346,14 +13621,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 13: OH result += y[13] * - (+2.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + + (+3.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + 3.45264448e+03 * invT) * 0.0587993179279120; } else { // species 13: OH result += y[13] * - (+1.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + + (+2.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + 3.69949720e+03 * invT) * 0.0587993179279120; } @@ -14363,26 +13638,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 19: C2H5CHO result += y[19] * - (+1.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + + (+2.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - 2.42260137e+04 * invT) * 0.0172176308539945; // species 51: HO2CHO result += y[51] * - (+1.42464726e+00 + 1.09853190e-02 * T - 5.62351820e-06 * T2 + + (+2.42464726e+00 + 1.09853190e-02 * T - 5.62351820e-06 * T2 + 1.56403049e-09 * T3 - 1.82329169e-13 * T4 - 3.54828006e+04 * invT) * 0.0161227911776087; } else { // species 19: C2H5CHO result += y[19] * - (+9.24276950e+00 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + + (+1.02427695e+01 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - 2.74143135e+04 * invT) * 0.0172176308539945; // species 51: HO2CHO result += y[51] * - (+8.87503878e+00 + 2.32331854e-03 * T - 5.57435073e-07 * T2 + + (+9.87503878e+00 + 2.32331854e-03 * T - 5.57435073e-07 * T2 + 6.71561032e-11 * T3 - 3.19190464e-15 * T4 - 3.80502496e+04 * invT) * 0.0161227911776087; } @@ -14392,26 +13667,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 20: C3H6OOH2-1 result += y[20] * - (+1.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + + (+2.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - 1.89377918e+03 * invT) * 0.0133178845872122; // species 34: C3H6OOH2-2 result += y[34] * - (+1.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + + (+2.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - 1.89377918e+03 * invT) * 0.0133178845872122; } else { // species 20: C3H6OOH2-1 result += y[20] * - (+1.32163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + + (+1.42163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - 5.67381620e+03 * invT) * 0.0133178845872122; // species 34: C3H6OOH2-2 result += y[34] * - (+1.32163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + + (+1.42163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - 5.67381620e+03 * invT) * 0.0133178845872122; } @@ -14421,26 +13696,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 22: C2H5CO result += y[22] * - (+1.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + + (+2.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - 5.69663063e+03 * invT) * 0.0175217269414073; // species 84: IC3H7 result += y[84] * - (+5.68965790e-01 + 1.20745612e-02 * T - 1.60491576e-06 * T2 - + (+1.56896579e+00 + 1.20745612e-02 * T - 1.60491576e-06 * T2 - 8.13848015e-10 * T3 + 2.50142984e-13 * T4 + 9.08600357e+03 * invT) * 0.0232077792476038; } else { // species 22: C2H5CO result += y[22] * - (+8.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + + (+9.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - 8.47292283e+03 * invT) * 0.0175217269414073; // species 84: IC3H7 result += y[84] * - (+7.13395737e+00 + 7.92456845e-03 * T - 1.81012333e-06 * T2 + + (+8.13395737e+00 + 7.92456845e-03 * T - 1.81012333e-06 * T2 + 2.10990500e-10 * T3 - 9.79943316e-15 * T4 + 6.05301959e+03 * invT) * 0.0232077792476038; } @@ -14450,50 +13725,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 23: C3H6OOH1-2O2 result += y[23] * - (+1.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + + (+2.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - 2.08829371e+04 * invT) * 0.0093383760564038; // species 31: C3H6OOH2-1O2 result += y[31] * - (+1.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + + (+2.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - 2.08829371e+04 * invT) * 0.0093383760564038; // species 81: C3H51-23OOH result += y[81] * - (+1.55619708e+00 + 3.06752243e-02 * T - 1.74401797e-05 * T2 + + (+2.55619708e+00 + 3.06752243e-02 * T - 1.74401797e-05 * T2 + 5.70520073e-09 * T3 - 8.04463016e-13 * T4 - 1.31353414e+04 * invT) * 0.0093383760564038; // species 88: NC3H7 result += y[88] * - (-5.10319897e-01 + 1.58872692e-02 * T - 5.64735837e-06 * T2 + + (+4.89680103e-01 + 1.58872692e-02 * T - 5.64735837e-06 * T2 + 1.06805725e-09 * T3 - 7.76212142e-14 * T4 + 1.04955773e+04 * invT) * 0.0232077792476038; } else { // species 23: C3H6OOH1-2O2 result += y[23] * - (+1.81759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + + (+1.91759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - 2.64412115e+04 * invT) * 0.0093383760564038; // species 31: C3H6OOH2-1O2 result += y[31] * - (+1.81759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + + (+1.91759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - 2.64412115e+04 * invT) * 0.0093383760564038; // species 81: C3H51-23OOH result += y[81] * - (+2.02378169e+01 + 6.97597980e-03 * T - 1.64846407e-06 * T2 + + (+2.12378169e+01 + 6.97597980e-03 * T - 1.64846407e-06 * T2 + 1.96595347e-10 * T3 - 9.27851128e-15 * T4 - 1.92864584e+04 * invT) * 0.0093383760564038; // species 88: NC3H7 result += y[88] * - (+7.87891888e+00 + 7.59630330e-03 * T - 1.73273900e-06 * T2 + + (+8.87891888e+00 + 7.59630330e-03 * T - 1.73273900e-06 * T2 + 2.01774924e-10 * T3 - 9.36489422e-15 * T4 + 7.21999864e+03 * invT) * 0.0232077792476038; } @@ -14503,26 +13778,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 26: CH3OCH3 result += y[26] * - (+5.07634500e-01 + 1.19957114e-02 * T - 2.89636833e-06 * T2 - + (+1.50763450e+00 + 1.19957114e-02 * T - 2.89636833e-06 * T2 - 2.41708940e-11 * T3 + 9.78638722e-14 * T4 - 2.32810894e+04 * invT) * 0.0217065705789142; // species 55: O2CHO result += y[55] * - (+2.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + + (+3.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - 1.73599383e+04 * invT) * 0.0163891438311263; } else { // species 26: CH3OCH3 result += y[26] * - (+7.27745836e+00 + 6.60677695e-03 * T - 1.51088121e-06 * T2 + + (+8.27745836e+00 + 6.60677695e-03 * T - 1.51088121e-06 * T2 + 1.76329127e-10 * T3 - 8.19866566e-15 * T4 - 2.61982700e+04 * invT) * 0.0217065705789142; // species 55: O2CHO result += y[55] * - (+6.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + + (+7.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - 1.87027618e+04 * invT) * 0.0163891438311263; } @@ -14532,38 +13807,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 27: C3H6OOH1-3O2 result += y[27] * - (+2.14864588e+00 + 2.66771285e-02 * T - 1.36110204e-05 * T2 + + (+3.14864588e+00 + 2.66771285e-02 * T - 1.36110204e-05 * T2 + 4.18855550e-09 * T3 - 5.78576652e-13 * T4 - 1.85473645e+04 * invT) * 0.0093383760564038; // species 91: C2H5O2 result += y[91] * - (+1.26846188e+00 + 1.38471289e-02 * T - 5.69347020e-06 * T2 + + (+2.26846188e+00 + 1.38471289e-02 * T - 5.69347020e-06 * T2 + 1.46987970e-09 * T3 - 1.84179814e-13 * T4 - 5.03880758e+03 * invT) * 0.0163773337700622; // species 104: C3H5-T result += y[104] * - (+1.17916644e+00 + 1.01913311e-02 * T - 2.63804611e-06 * T2 + + (+2.17916644e+00 + 1.01913311e-02 * T - 2.63804611e-06 * T2 + 1.19226547e-10 * T3 + 5.40797072e-14 * T4 + 2.94895338e+04 * invT) * 0.0243468945535997; } else { // species 27: C3H6OOH1-3O2 result += y[27] * - (+1.75916698e+01 + 8.26642765e-03 * T - 1.93781209e-06 * T2 + + (+1.85916698e+01 + 8.26642765e-03 * T - 1.93781209e-06 * T2 + 2.29849235e-10 * T3 - 1.08064140e-14 * T4 - 2.39598698e+04 * invT) * 0.0093383760564038; // species 91: C2H5O2 result += y[91] * - (+8.48696023e+00 + 6.22362725e-03 * T - 1.44053859e-06 * T2 + + (+9.48696023e+00 + 6.22362725e-03 * T - 1.44053859e-06 * T2 + 1.69395758e-10 * T3 - 7.91569136e-15 * T4 - 7.82481795e+03 * invT) * 0.0163773337700622; // species 104: C3H5-T result += y[104] * - (+6.37492443e+00 + 5.87550305e-03 * T - 1.33340428e-06 * T2 + + (+7.37492443e+00 + 5.87550305e-03 * T - 1.33340428e-06 * T2 + 1.54736849e-10 * T3 - 7.16430036e-15 * T4 + 2.72874911e+04 * invT) * 0.0243468945535997; } @@ -14573,26 +13848,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 30: CH3OCH2 result += y[30] * - (+1.91327415e+00 + 1.01682329e-02 * T - 3.19904114e-06 * T2 + + (+2.91327415e+00 + 1.01682329e-02 * T - 3.19904114e-06 * T2 + 5.18696313e-10 * T3 - 3.42686724e-14 * T4 - 1.18844240e+03 * invT) * 0.0221921395441735; // species 59: HOCHO result += y[59] * - (+4.35481850e-01 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + + (+1.43548185e+00 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - 4.64616504e+04 * invT) * 0.0217273221075502; } else { // species 30: CH3OCH2 result += y[30] * - (+7.17137842e+00 + 5.50430905e-03 * T - 1.27450759e-06 * T2 + + (+8.17137842e+00 + 5.50430905e-03 * T - 1.27450759e-06 * T2 + 1.49909301e-10 * T3 - 7.00635026e-15 * T4 - 3.41941605e+03 * invT) * 0.0221921395441735; // species 59: HOCHO result += y[59] * - (+5.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + + (+6.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - 4.83995400e+04 * invT) * 0.0217273221075502; } @@ -14602,38 +13877,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 33: CH3OCH2O2 result += y[33] * - (+1.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + + (+2.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - 1.94940940e+04 * invT) * 0.0129770695181614; // species 42: IC3H7O2H result += y[42] * - (-4.80734430e-01 + 2.66055614e-02 * T - 1.35052297e-05 * T2 + + (+5.19265570e-01 + 2.66055614e-02 * T - 1.35052297e-05 * T2 + 4.08366782e-09 * T3 - 5.47502466e-13 * T4 - 2.71048486e+04 * invT) * 0.0131414679019646; // species 72: C2H5O result += y[72] * - (-5.05579292e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + + (+4.94420708e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - 3.35252925e+03 * invT) * 0.0221921395441735; } else { // species 33: CH3OCH2O2 result += y[33] * - (+1.14249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + + (+1.24249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - 2.29679238e+04 * invT) * 0.0129770695181614; // species 42: IC3H7O2H result += y[42] * - (+1.47046391e+01 + 8.29622580e-03 * T - 1.92416978e-06 * T2 + + (+1.57046391e+01 + 8.29622580e-03 * T - 1.92416978e-06 * T2 + 2.26613268e-10 * T3 - 1.06016822e-14 * T4 - 3.23268564e+04 * invT) * 0.0131414679019646; // species 72: C2H5O result += y[72] * - (+6.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + + (+7.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - 6.07274953e+03 * invT) * 0.0221921395441735; } @@ -14643,26 +13918,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 38: NC3H7O2H result += y[38] * - (+1.33666960e-01 + 2.42459952e-02 * T - 1.10600486e-05 * T2 + + (+1.13366696e+00 + 2.42459952e-02 * T - 1.10600486e-05 * T2 + 2.98270695e-09 * T3 - 3.61810744e-13 * T4 - 2.47845493e+04 * invT) * 0.0131414679019646; // species 98: CH3O2 result += y[98] * - (+3.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + + (+4.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - 6.84394259e+02 * invT) * 0.0212616673399528; } else { // species 38: NC3H7O2H result += y[38] * - (+1.40895501e+01 + 8.58573535e-03 * T - 1.99499626e-06 * T2 + + (+1.50895501e+01 + 8.58573535e-03 * T - 1.99499626e-06 * T2 + 2.35241103e-10 * T3 - 1.10145676e-14 * T4 - 2.98352445e+04 * invT) * 0.0131414679019646; // species 98: CH3O2 result += y[98] * - (+4.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + + (+5.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - 1.53574838e+03 * invT) * 0.0212616673399528; } @@ -14672,38 +13947,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 41: CH3OCH2O2H result += y[41] * - (+1.98557610e-01 + 2.29530382e-02 * T - 1.22084140e-05 * T2 + + (+1.19855761e+00 + 2.29530382e-02 * T - 1.22084140e-05 * T2 + 3.73297425e-09 * T3 - 4.92114890e-13 * T4 - 3.65363161e+04 * invT) * 0.0128095097800607; // species 79: SC2H4OH result += y[79] * - (+9.14964770e-01 + 1.22846573e-02 * T - 5.43584663e-06 * T2 + + (+1.91496477e+00 + 1.22846573e-02 * T - 5.43584663e-06 * T2 + 1.53070590e-09 * T3 - 2.01568726e-13 * T4 - 8.62161551e+03 * invT) * 0.0221921395441735; // species 83: O2C2H4OH result += y[83] * - (+3.11839445e+00 + 1.36120316e-02 * T - 5.36081433e-06 * T2 + + (+4.11839445e+00 + 1.36120316e-02 * T - 5.36081433e-06 * T2 + 1.29258352e-09 * T3 - 1.46322034e-13 * T4 - 2.30857785e+04 * invT) * 0.0129770695181614; } else { // species 41: CH3OCH2O2H result += y[41] * - (+1.39370964e+01 + 5.97329145e-03 * T - 1.37582120e-06 * T2 + + (+1.49370964e+01 + 5.97329145e-03 * T - 1.37582120e-06 * T2 + 1.61355647e-10 * T3 - 7.52855878e-15 * T4 - 4.11001068e+04 * invT) * 0.0128095097800607; // species 79: SC2H4OH result += y[79] * - (+6.83524517e+00 + 5.44040990e-03 * T - 1.22898042e-06 * T2 + + (+7.83524517e+00 + 5.44040990e-03 * T - 1.22898042e-06 * T2 + 1.42150340e-10 * T3 - 6.56577902e-15 * T4 - 1.07534311e+04 * invT) * 0.0221921395441735; // species 83: O2C2H4OH result += y[83] * - (+9.74326590e+00 + 6.54788935e-03 * T - 1.48456696e-06 * T2 + + (+1.07432659e+01 + 6.54788935e-03 * T - 1.48456696e-06 * T2 + 1.72137185e-10 * T3 - 7.96460226e-15 * T4 - 2.55911274e+04 * invT) * 0.0129770695181614; } @@ -14713,14 +13988,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 45: CH3OCH2O result += y[45] * - (+2.25889339e+00 + 1.11073180e-02 * T - 2.59518780e-06 * T2 - + (+3.25889339e+00 + 1.11073180e-02 * T - 2.59518780e-06 * T2 - 6.03710395e-11 * T3 + 9.03828992e-14 * T4 - 1.92377212e+04 * invT) * 0.0163773337700622; } else { // species 45: CH3OCH2O result += y[45] * - (+7.60261845e+00 + 6.78860975e-03 * T - 1.61553867e-06 * T2 + + (+8.60261845e+00 + 6.78860975e-03 * T - 1.61553867e-06 * T2 + 1.94441548e-10 * T3 - 9.25267248e-15 * T4 - 2.13762444e+04 * invT) * 0.0163773337700622; } @@ -14730,38 +14005,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 50: IC3H7O2 result += y[50] * - (+4.99416390e-01 + 2.21540602e-02 * T - 1.07471485e-05 * T2 + + (+1.49941639e+00 + 2.21540602e-02 * T - 1.07471485e-05 * T2 + 3.24217840e-09 * T3 - 4.46741138e-13 * T4 - 1.02587980e+04 * invT) * 0.0133178845872122; // species 70: C3KET12 result += y[70] * - (+1.05072380e-01 + 2.63698353e-02 * T - 1.43935258e-05 * T2 + + (+1.10507238e+00 + 2.63698353e-02 * T - 1.43935258e-05 * T2 + 4.54045730e-09 * T3 - 6.21071136e-13 * T4 - 3.63627536e+04 * invT) * 0.0111014898199338; // species 92: C3H6 result += y[92] * - (-6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + (+3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.06688164e+03 * invT) * 0.0237636938285687; } else { // species 50: IC3H7O2 result += y[50] * - (+1.22493493e+01 + 8.20410950e-03 * T - 1.89144021e-06 * T2 + + (+1.32493493e+01 + 8.20410950e-03 * T - 1.89144021e-06 * T2 + 2.21834085e-10 * T3 - 1.03472307e-14 * T4 - 1.44109855e+04 * invT) * 0.0133178845872122; // species 70: C3KET12 result += y[70] * - (+1.60756225e+01 + 6.55067455e-03 * T - 1.53983136e-06 * T2 + + (+1.70756225e+01 + 6.55067455e-03 * T - 1.53983136e-06 * T2 + 1.82997832e-10 * T3 - 8.61577358e-15 * T4 - 4.17008637e+04 * invT) * 0.0111014898199338; // species 92: C3H6 result += y[92] * - (+7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + (+8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.87821271e+03 * invT) * 0.0237636938285687; } @@ -14771,26 +14046,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 53: HO2CH2OCHO result += y[53] * - (+2.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + + (+3.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - 5.80629934e+04 * invT) * 0.0108636610537751; // species 80: C3H8 result += y[80] * - (-1.29354676e+00 + 1.81935127e-02 * T - 6.50165410e-06 * T2 + + (-2.93546760e-01 + 1.81935127e-02 * T - 6.50165410e-06 * T2 + 1.23975106e-09 * T3 - 9.11839576e-14 * T4 - 1.41148884e+04 * invT) * 0.0226772796335352; } else { // species 53: HO2CH2OCHO result += y[53] * - (+1.54584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + + (+1.64584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - 6.23959608e+04 * invT) * 0.0108636610537751; // species 80: C3H8 result += y[80] * - (+8.30903615e+00 + 8.65997005e-03 * T - 1.97335436e-06 * T2 + + (+9.30903615e+00 + 8.65997005e-03 * T - 1.97335436e-06 * T2 + 2.29637445e-10 * T3 - 1.06530018e-14 * T4 - 1.78511121e+04 * invT) * 0.0226772796335352; } @@ -14800,38 +14075,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 54: NC3H7O result += y[54] * - (-7.10293486e-01 + 1.96537780e-02 * T - 8.26897850e-06 * T2 + + (+2.89706514e-01 + 1.96537780e-02 * T - 8.26897850e-06 * T2 + 2.01770893e-09 * T3 - 2.15996580e-13 * T4 - 6.24474269e+03 * invT) * 0.0169239101001895; // species 94: CH3O2H result += y[94] * - (+2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + (+3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - 1.77197926e+04 * invT) * 0.0208155533814866; // species 100: C3H5-S result += y[100] * - (+3.28073350e-01 + 1.26553957e-02 * T - 5.05101463e-06 * T2 + + (+1.32807335e+00 + 1.26553957e-02 * T - 5.05101463e-06 * T2 + 1.18586391e-09 * T3 - 1.24933217e-13 * T4 + 3.06873903e+04 * invT) * 0.0243468945535997; } else { // species 54: NC3H7O result += y[54] * - (+1.00130308e+01 + 7.90551355e-03 * T - 1.79581072e-06 * T2 + + (+1.10130308e+01 + 7.90551355e-03 * T - 1.79581072e-06 * T2 + 2.08566206e-10 * T3 - 9.66294698e-15 * T4 - 1.01528968e+04 * invT) * 0.0169239101001895; // species 94: CH3O2H result += y[94] * - (+7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + (+8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - 1.96678771e+04 * invT) * 0.0208155533814866; // species 100: C3H5-S result += y[100] * - (+6.88765879e+00 + 5.65062955e-03 * T - 1.28071043e-06 * T2 + + (+7.88765879e+00 + 5.65062955e-03 * T - 1.28071043e-06 * T2 + 1.48495669e-10 * T3 - 6.87134350e-15 * T4 + 2.82377716e+04 * invT) * 0.0243468945535997; } @@ -14841,62 +14116,62 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 56: CH3CO3H result += y[56] * - (+1.24135876e+00 + 1.68981757e-02 * T - 8.46291607e-06 * T2 + + (+2.24135876e+00 + 1.68981757e-02 * T - 8.46291607e-06 * T2 + 2.41895897e-09 * T3 - 2.98532314e-13 * T4 - 4.24677831e+04 * invT) * 0.0131490710181326; // species 60: CH3CO3 result += y[60] * - (+2.60373432e+00 + 1.35040171e-02 * T - 6.94311460e-06 * T2 + + (+3.60373432e+00 + 1.35040171e-02 * T - 6.94311460e-06 * T2 + 2.12635276e-09 * T3 - 2.87692220e-13 * T4 - 2.34205171e+04 * invT) * 0.0133256932691923; // species 68: C2H5OH result += y[68] * - (-5.76850955e-01 + 1.46429084e-02 * T - 5.79483663e-06 * T2 + + (+4.23149045e-01 + 1.46429084e-02 * T - 5.79483663e-06 * T2 + 1.33409973e-09 * T3 - 1.34983450e-13 * T4 - 2.95683054e+04 * invT) * 0.0217065705789142; // species 76: PC2H4OH result += y[76] * - (+1.77147110e-01 + 1.24057842e-02 * T - 5.00998343e-06 * T2 + + (+1.17714711e+00 + 1.24057842e-02 * T - 5.00998343e-06 * T2 + 1.19751696e-09 * T3 - 1.28198842e-13 * T4 - 4.95369043e+03 * invT) * 0.0221921395441735; // species 110: CH3COCH2 result += y[110] * - (+8.03391870e-01 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + + (+1.80339187e+00 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - 5.37233261e+03 * invT) * 0.0175217269414073; } else { // species 56: CH3CO3H result += y[56] * - (+1.15060485e+01 + 4.73894848e-03 * T - 1.10134082e-06 * T2 + + (+1.25060485e+01 + 4.73894848e-03 * T - 1.10134082e-06 * T2 + 1.29907698e-10 * T3 - 6.08467136e-15 * T4 - 4.59856703e+04 * invT) * 0.0131490710181326; // species 60: CH3CO3 result += y[60] * - (+1.02522498e+01 + 4.16826336e-03 * T - 9.63381767e-07 * T2 + + (+1.12522498e+01 + 4.16826336e-03 * T - 9.63381767e-07 * T2 + 1.13195433e-10 * T3 - 5.28708912e-15 * T4 - 2.60238584e+04 * invT) * 0.0133256932691923; // species 68: C2H5OH result += y[68] * - (+6.95264841e+00 + 6.57870720e-03 * T - 1.47897786e-06 * T2 + + (+7.95264841e+00 + 6.57870720e-03 * T - 1.47897786e-06 * T2 + 1.70550290e-10 * T3 - 7.86192670e-15 * T4 - 3.23602958e+04 * invT) * 0.0217065705789142; // species 76: PC2H4OH result += y[76] * - (+6.52241939e+00 + 5.52463575e-03 * T - 1.24192155e-06 * T2 + + (+7.52241939e+00 + 5.52463575e-03 * T - 1.24192155e-06 * T2 + 1.43206849e-10 * T3 - 6.60123518e-15 * T4 - 7.29333590e+03 * invT) * 0.0221921395441735; // species 110: CH3COCH2 result += y[110] * - (+9.23039750e+00 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + + (+1.02303975e+01 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - 8.44380462e+03 * invT) * 0.0175217269414073; } @@ -14906,14 +14181,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 57: OCH2OCHO result += y[57] * - (+4.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - + (+5.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - 4.02242792e+04 * invT) * 0.0133256932691923; } else { // species 57: OCH2OCHO result += y[57] * - (+1.10233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + + (+1.20233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - 4.33647231e+04 * invT) * 0.0133256932691923; } @@ -14923,26 +14198,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 58: IC3H7O result += y[58] * - (-1.10036958e+00 + 2.15559464e-02 * T - 1.03543939e-05 * T2 + + (-1.00369576e-01 + 2.15559464e-02 * T - 1.03543939e-05 * T2 + 3.01670910e-09 * T3 - 3.94429934e-13 * T4 - 8.44902998e+03 * invT) * 0.0169239101001895; // species 64: CH3CO2 result += y[64] * - (+3.74407680e-01 + 1.24557802e-02 * T - 5.81029647e-06 * T2 + + (+1.37440768e+00 + 1.24557802e-02 * T - 5.81029647e-06 * T2 + 1.56199877e-09 * T3 - 1.81903367e-13 * T4 - 2.72330150e+04 * invT) * 0.0169365219158594; } else { // species 58: IC3H7O result += y[58] * - (+1.04592753e+01 + 7.79514060e-03 * T - 1.78147742e-06 * T2 + + (+1.14592753e+01 + 7.79514060e-03 * T - 1.78147742e-06 * T2 + 2.07714527e-10 * T3 - 9.64910578e-15 * T4 - 1.24638531e+04 * invT) * 0.0169239101001895; // species 64: CH3CO2 result += y[64] * - (+7.54059736e+00 + 4.16475607e-03 * T - 9.49073367e-07 * T2 + + (+8.54059736e+00 + 4.16475607e-03 * T - 9.49073367e-07 * T2 + 1.10481799e-10 * T3 - 5.12746788e-15 * T4 - 2.97290678e+04 * invT) * 0.0169365219158594; } @@ -14952,14 +14227,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 61: HOCH2OCO result += y[61] * - (+5.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - + (+6.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - 4.39526183e+04 * invT) * 0.0133256932691923; } else { // species 61: HOCH2OCO result += y[61] * - (+1.03737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + + (+1.13737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - 4.65575743e+04 * invT) * 0.0133256932691923; } @@ -14969,50 +14244,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 62: C3H6O1-2 result += y[62] * - (-2.21988153e+00 + 2.14289386e-02 * T - 1.05843416e-05 * T2 + + (-1.21988153e+00 + 2.14289386e-02 * T - 1.05843416e-05 * T2 + 3.04409340e-09 * T3 - 3.88308606e-13 * T4 - 1.22953761e+04 * invT) * 0.0172176308539945; // species 74: C3KET13 result += y[74] * - (+2.55241022e+00 + 2.09360135e-02 * T - 9.81834567e-06 * T2 + + (+3.55241022e+00 + 2.09360135e-02 * T - 9.81834567e-06 * T2 + 2.74957250e-09 * T3 - 3.50091954e-13 * T4 - 3.48902671e+04 * invT) * 0.0111014898199338; // species 85: C3H52-13OOH result += y[85] * - (+3.12253742e+00 + 2.59776805e-02 * T - 1.27911242e-05 * T2 + + (+4.12253742e+00 + 2.59776805e-02 * T - 1.27911242e-05 * T2 + 3.64629093e-09 * T3 - 4.59641072e-13 * T4 - 1.22759164e+04 * invT) * 0.0093383760564038; // species 113: CH3COCH2O2 result += y[113] * - (+4.95535468e+00 + 1.35127603e-02 * T - 4.57950103e-06 * T2 + + (+5.95535468e+00 + 1.35127603e-02 * T - 4.57950103e-06 * T2 + 8.84339628e-10 * T3 - 8.07845114e-14 * T4 - 2.06679464e+04 * invT) * 0.0112271247333558; } else { // species 62: C3H6O1-2 result += y[62] * - (+1.09825289e+01 + 6.19823480e-03 * T - 1.46371271e-06 * T2 + + (+1.19825289e+01 + 6.19823480e-03 * T - 1.46371271e-06 * T2 + 1.74477795e-10 * T3 - 8.23170254e-15 * T4 - 1.69739189e+04 * invT) * 0.0172176308539945; // species 74: C3KET13 result += y[74] * - (+1.48927479e+01 + 7.04954615e-03 * T - 1.65372950e-06 * T2 + + (+1.58927479e+01 + 7.04954615e-03 * T - 1.65372950e-06 * T2 + 1.96248049e-10 * T3 - 9.22977856e-15 * T4 - 3.93774829e+04 * invT) * 0.0111014898199338; // species 85: C3H52-13OOH result += y[85] * - (+1.92817964e+01 + 7.40777155e-03 * T - 1.75167795e-06 * T2 + + (+2.02817964e+01 + 7.40777155e-03 * T - 1.75167795e-06 * T2 + 2.08990863e-10 * T3 - 9.86617830e-15 * T4 - 1.80085066e+04 * invT) * 0.0093383760564038; // species 113: CH3COCH2O2 result += y[113] * - (+1.17690342e+01 + 7.12774140e-03 * T - 1.64273820e-06 * T2 + + (+1.27690342e+01 + 7.12774140e-03 * T - 1.64273820e-06 * T2 + 1.92612230e-10 * T3 - 8.98221068e-15 * T4 - 2.34798669e+04 * invT) * 0.0112271247333558; } @@ -15022,14 +14297,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 63: OCHO result += y[63] * - (+3.52134520e-01 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + + (+1.35213452e+00 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - 2.02253647e+04 * invT) * 0.0222138303307639; } else { // species 63: OCHO result += y[63] * - (+5.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + + (+6.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - 2.17698466e+04 * invT) * 0.0222138303307639; } @@ -15039,14 +14314,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 65: CH3OCHO result += y[65] * - (+2.08839783e+00 + 1.01880024e-02 * T - 2.28259013e-06 * T2 - + (+3.08839783e+00 + 1.01880024e-02 * T - 2.28259013e-06 * T2 - 1.82046551e-10 * T3 + 1.12426043e-13 * T4 - 4.41855167e+04 * invT) * 0.0166522347299008; } else { // species 65: CH3OCHO result += y[65] * - (+7.69123518e+00 + 5.77515610e-03 * T - 1.42594162e-06 * T2 + + (+8.69123518e+00 + 5.77515610e-03 * T - 1.42594162e-06 * T2 + 1.75633265e-10 * T3 - 8.48667104e-15 * T4 - 4.64364769e+04 * invT) * 0.0166522347299008; } @@ -15056,14 +14331,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 66: C3H6O1-3 result += y[66] * - (-3.75717996e+00 + 2.13185801e-02 * T - 8.56104103e-06 * T2 + + (-2.75717996e+00 + 2.13185801e-02 * T - 8.56104103e-06 * T2 + 1.65745302e-09 * T3 - 1.06238665e-13 * T4 - 1.00990375e+04 * invT) * 0.0172176308539945; } else { // species 66: C3H6O1-3 result += y[66] * - (+9.23639530e+00 + 7.52573525e-03 * T - 1.87878845e-06 * T2 + + (+1.02363953e+01 + 7.52573525e-03 * T - 1.87878845e-06 * T2 + 2.33115864e-10 * T3 - 1.13220488e-14 * T4 - 1.46212029e+04 * invT) * 0.0172176308539945; } @@ -15073,14 +14348,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 67: HOCH2O2H result += y[67] * - (+8.57166930e-01 + 1.61576566e-02 * T - 8.99763007e-06 * T2 + + (+1.85716693e+00 + 1.61576566e-02 * T - 8.99763007e-06 * T2 + 2.79236210e-09 * T3 - 3.62568206e-13 * T4 - 4.00314471e+04 * invT) * 0.0156152404747033; } else { // species 67: HOCH2O2H result += y[67] * - (+1.06303827e+01 + 3.57566844e-03 * T - 7.96783433e-07 * T2 + + (+1.16303827e+01 + 3.57566844e-03 * T - 7.96783433e-07 * T2 + 9.14431977e-11 * T3 - 4.20399048e-15 * T4 - 4.31079242e+04 * invT) * 0.0156152404747033; } @@ -15090,14 +14365,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 69: CH3OCO result += y[69] * - (+3.16215406e+00 + 6.90187555e-03 * T - 1.02828703e-07 * T2 - + (+4.16215406e+00 + 6.90187555e-03 * T - 1.02828703e-07 * T2 - 1.14107704e-09 * T3 + 2.93819264e-13 * T4 - 2.11640115e+04 * invT) * 0.0169365219158594; } else { // species 69: CH3OCO result += y[69] * - (+8.73659803e+00 + 3.71216357e-03 * T - 8.85472597e-07 * T2 + + (+9.73659803e+00 + 3.71216357e-03 * T - 8.85472597e-07 * T2 + 1.06257786e-10 * T3 - 5.03649848e-15 * T4 - 2.37525535e+04 * invT) * 0.0169365219158594; } @@ -15107,14 +14382,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 71: HOCH2O2 result += y[71] * - (+1.85441621e+00 + 1.16831767e-02 * T - 6.27053300e-06 * T2 + + (+2.85441621e+00 + 1.16831767e-02 * T - 6.27053300e-06 * T2 + 1.99177379e-09 * T3 - 2.72693236e-13 * T4 - 2.29866196e+04 * invT) * 0.0158649574819139; } else { // species 71: HOCH2O2 result += y[71] * - (+8.04545938e+00 + 3.57611686e-03 * T - 7.90018920e-07 * T2 + + (+9.04545938e+00 + 3.57611686e-03 * T - 7.90018920e-07 * T2 + 9.00208702e-11 * T3 - 4.11500456e-15 * T4 - 2.49414886e+04 * invT) * 0.0158649574819139; } @@ -15124,14 +14399,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 73: CH2OCHO result += y[73] * - (+2.22498899e+00 + 9.51198020e-03 * T - 3.18461421e-06 * T2 + + (+3.22498899e+00 + 9.51198020e-03 * T - 3.18461421e-06 * T2 + 4.26804960e-10 * T3 + 1.70986942e-15 * T4 - 2.20531823e+04 * invT) * 0.0169365219158594; } else { // species 73: CH2OCHO result += y[73] * - (+7.44397265e+00 + 4.40702928e-03 * T - 1.07676539e-06 * T2 + + (+8.44397265e+00 + 4.40702928e-03 * T - 1.07676539e-06 * T2 + 1.31730873e-10 * T3 - 6.33613678e-15 * T4 - 2.39555479e+04 * invT) * 0.0169365219158594; } @@ -15141,14 +14416,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 75: OCH2O2H result += y[75] * - (+9.38230750e-01 + 1.50732865e-02 * T - 8.70177173e-06 * T2 + + (+1.93823075e+00 + 1.50732865e-02 * T - 8.70177173e-06 * T2 + 2.73658905e-09 * T3 - 3.56625384e-13 * T4 - 1.38166625e+04 * invT) * 0.0158649574819139; } else { // species 75: OCH2O2H result += y[75] * - (+1.05398246e+01 + 2.67145716e-03 * T - 6.06263057e-07 * T2 + + (+1.15398246e+01 + 2.67145716e-03 * T - 6.06263057e-07 * T2 + 7.04921562e-11 * T3 - 3.27168696e-15 * T4 - 1.68237489e+04 * invT) * 0.0158649574819139; } @@ -15158,14 +14433,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 77: C3KET21 result += y[77] * - (+3.55686367e+00 + 1.78538418e-02 * T - 6.49040180e-06 * T2 + + (+4.55686367e+00 + 1.78538418e-02 * T - 6.49040180e-06 * T2 + 1.17673858e-09 * T3 - 7.39507614e-14 * T4 - 3.86710975e+04 * invT) * 0.0111014898199338; } else { // species 77: C3KET21 result += y[77] * - (+1.46377776e+01 + 7.20296710e-03 * T - 1.69602694e-06 * T2 + + (+1.56377776e+01 + 7.20296710e-03 * T - 1.69602694e-06 * T2 + 2.01769030e-10 * T3 - 9.50591300e-15 * T4 - 4.30657975e+04 * invT) * 0.0111014898199338; } @@ -15175,14 +14450,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 78: HOCH2O result += y[78] * - (+3.11183145e+00 + 3.76925348e-03 * T + 1.25779123e-06 * T2 - + (+4.11183145e+00 + 3.76925348e-03 * T + 1.25779123e-06 * T2 - 1.34686501e-09 * T3 + 2.91231774e-13 * T4 - 2.12471918e+04 * invT) * 0.0212616673399528; } else { // species 78: HOCH2O result += y[78] * - (+5.39521515e+00 + 3.71836521e-03 * T - 8.34741180e-07 * T2 + + (+6.39521515e+00 + 3.71836521e-03 * T - 8.34741180e-07 * T2 + 9.62199280e-11 * T3 - 4.43557378e-15 * T4 - 2.25557758e+04 * invT) * 0.0212616673399528; } @@ -15192,14 +14467,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 87: C2H5O2H result += y[87] * - (+2.99702940e-01 + 1.82744210e-02 * T - 8.42696250e-06 * T2 + + (+1.29970294e+00 + 1.82744210e-02 * T - 8.42696250e-06 * T2 + 2.29936701e-09 * T3 - 2.82724466e-13 * T4 - 2.18866647e+04 * invT) * 0.0161113617322936; } else { // species 87: C2H5O2H result += y[87] * - (+1.09442992e+01 + 6.31357985e-03 * T - 1.47258918e-06 * T2 + + (+1.19442992e+01 + 6.31357985e-03 * T - 1.47258918e-06 * T2 + 1.74081838e-10 * T3 - 8.16537922e-15 * T4 - 2.57408634e+04 * invT) * 0.0161113617322936; } @@ -15209,14 +14484,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 89: C3H6OH result += y[89] * - (+2.04943020e-01 + 1.65428942e-02 * T - 5.46312123e-06 * T2 + + (+1.20494302e+00 + 1.65428942e-02 * T - 5.46312123e-06 * T2 + 7.95259795e-10 * T3 - 1.36845858e-14 * T4 - 9.12961720e+03 * invT) * 0.0169239101001895; } else { // species 89: C3H6OH result += y[89] * - (+8.31287816e+00 + 8.37896060e-03 * T - 1.91851827e-06 * T2 + + (+9.31287816e+00 + 8.37896060e-03 * T - 1.91851827e-06 * T2 + 2.25146090e-10 * T3 - 1.05313367e-14 * T4 - 1.20169635e+04 * invT) * 0.0169239101001895; } @@ -15226,38 +14501,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 93: HOC3H6O2 result += y[93] * - (+2.06954289e+00 + 2.21552820e-02 * T - 1.06212087e-05 * T2 + + (+3.06954289e+00 + 2.21552820e-02 * T - 1.06212087e-05 * T2 + 3.16023217e-09 * T3 - 4.25503802e-13 * T4 - 2.75893676e+04 * invT) * 0.0109786355751707; // species 96: C3H5-A result += y[96] * - (-1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + (-5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.93834226e+04 * invT) * 0.0243468945535997; // species 105: C2H3OOH result += y[105] * - (-7.85236654e-01 + 2.20040217e-02 * T - 1.53312316e-05 * T2 + + (+2.14763346e-01 + 2.20040217e-02 * T - 1.53312316e-05 * T2 + 5.92904913e-09 * T3 - 9.42302964e-13 * T4 - 8.50786546e+03 * invT) * 0.0166522347299008; } else { // species 93: HOC3H6O2 result += y[93] * - (+1.32691004e+01 + 8.59189125e-03 * T - 1.94473179e-06 * T2 + + (+1.42691004e+01 + 8.59189125e-03 * T - 1.94473179e-06 * T2 + 2.25248548e-10 * T3 - 1.04143242e-14 * T4 - 3.14501750e+04 * invT) * 0.0109786355751707; // species 96: C3H5-A result += y[96] * - (+7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + (+8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.63576092e+04 * invT) * 0.0243468945535997; // species 105: C2H3OOH result += y[105] * - (+1.11879394e+01 + 3.77256053e-03 * T - 8.72641583e-07 * T2 + + (+1.21879394e+01 + 3.77256053e-03 * T - 8.72641583e-07 * T2 + 1.02593562e-10 * T3 - 4.79394364e-15 * T4 - 1.18702589e+04 * invT) * 0.0166522347299008; } @@ -15267,14 +14542,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 95: C2H4O2H result += y[95] * - (+2.54721135e+00 + 1.34211424e-02 * T - 6.15354053e-06 * T2 + + (+3.54721135e+00 + 1.34211424e-02 * T - 6.15354053e-06 * T2 + 1.67718915e-09 * T3 - 1.99088123e-13 * T4 + 3.23432979e+03 * invT) * 0.0163773337700622; } else { // species 95: C2H4O2H result += y[95] * - (+9.41411610e+00 + 5.17677090e-03 * T - 1.13600872e-06 * T2 + + (+1.04141161e+01 + 5.17677090e-03 * T - 1.13600872e-06 * T2 + 1.28832050e-10 * T3 - 5.86886484e-15 * T4 + 9.20494999e+02 * invT) * 0.0163773337700622; } @@ -15284,38 +14559,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 97: CH3CHCO result += y[97] * - (+4.83801190e-01 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + + (+1.48380119e+00 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - 1.15276540e+04 * invT) * 0.0178367579908676; // species 108: C3H4-P result += y[108] * - (+2.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - + (+3.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + 2.14840800e+04 * invT) * 0.0249594409085237; // species 111: C3H4-A result += y[111] * - (+1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + (+2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * 0.0249594409085237; } else { // species 97: CH3CHCO result += y[97] * - (+9.02191230e+00 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + + (+1.00219123e+01 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - 1.42482738e+04 * invT) * 0.0178367579908676; // species 108: C3H4-P result += y[108] * - (+8.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - + (+9.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + 1.86027700e+04 * invT) * 0.0249594409085237; // species 111: C3H4-A result += y[111] * - (+8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + (+9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * 0.0249594409085237; } @@ -15325,14 +14600,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 99: C2H4O1-2 result += y[99] * - (-2.44361790e+00 + 1.45918554e-02 * T - 6.56016847e-06 * T2 + + (-1.44361790e+00 + 1.45918554e-02 * T - 6.56016847e-06 * T2 + 1.66868144e-09 * T3 - 1.80427868e-13 * T4 - 7.43433507e+03 * invT) * 0.0226999296302181; } else { // species 99: C2H4O1-2 result += y[99] * - (+5.99485763e+00 + 5.03862295e-03 * T - 1.15073644e-06 * T2 + + (+6.99485763e+00 + 5.03862295e-03 * T - 1.15073644e-06 * T2 + 1.34142804e-10 * T3 - 6.23127086e-15 * T4 - 1.04091344e+04 * invT) * 0.0226999296302181; } @@ -15342,14 +14617,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 101: AC3H5OOH result += y[101] * - (+1.43934647e+00 + 2.01035319e-02 * T - 9.84408930e-06 * T2 + + (+2.43934647e+00 + 2.01035319e-02 * T - 9.84408930e-06 * T2 + 2.86789000e-09 * T3 - 3.70341022e-13 * T4 - 9.43679906e+03 * invT) * 0.0134991023096964; } else { // species 101: AC3H5OOH result += y[101] * - (+1.26837693e+01 + 6.69840245e-03 * T - 1.53844544e-06 * T2 + + (+1.36837693e+01 + 6.69840245e-03 * T - 1.53844544e-06 * T2 + 1.79997240e-10 * T3 - 8.38219976e-15 * T4 - 1.33165248e+04 * invT) * 0.0134991023096964; } @@ -15359,14 +14634,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 103: C2H3O1-2 result += y[103] * - (-2.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + + (-1.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + 1.52459425e+04 * invT) * 0.0232315019165989; } else { // species 103: C2H3O1-2 result += y[103] * - (+5.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + + (+6.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + 1.26442200e+04 * invT) * 0.0232315019165989; } @@ -15376,89 +14651,1757 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 107: CH3COCH3 result += y[107] * - (+3.07671630e-01 + 1.46010871e-02 * T - 3.96818723e-06 * T2 + + (+1.30767163e+00 + 1.46010871e-02 * T - 3.96818723e-06 * T2 + 1.63037522e-10 * T3 + 9.35502406e-14 * T4 - 2.75328269e+04 * invT) * 0.0172176308539945; } else { // species 107: CH3COCH3 result += y[107] * - (+8.91421984e+00 + 7.30153545e-03 * T - 1.68695255e-06 * T2 + + (+9.91421984e+00 + 7.30153545e-03 * T - 1.68695255e-06 * T2 + 1.98170714e-10 * T3 - 9.25479290e-15 * T4 - 3.11167423e+04 * invT) * 0.0172176308539945; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[118]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[118]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 118; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - sbml = result * 8.31446261815324e+07; + ubml = result * RT; } -// get mixture entropy in mass units +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[118]; // temporary storage - amrex::Real x[118]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; - // Compute inverse of mean molecular wt first - for (int i = 0; i < 118; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (1.008000 * YOW); - x[1] = y[1] / (2.016000 * YOW); - x[2] = y[2] / (12.011000 * YOW); - x[3] = y[3] / (90.078000 * YOW); - x[4] = y[4] / (38.049000 * YOW); - x[5] = y[5] / (15.999000 * YOW); - x[6] = y[6] / (13.019000 * YOW); - x[7] = y[7] / (73.071000 * YOW); - x[8] = y[8] / (57.072000 * YOW); - x[9] = y[9] / (31.998000 * YOW); - x[10] = y[10] / (30.070000 * YOW); - x[11] = y[11] / (56.064000 * YOW); - x[12] = y[12] / (75.087000 * YOW); - x[13] = y[13] / (17.007000 * YOW); - x[14] = y[14] / (29.062000 * YOW); - x[15] = y[15] / (55.056000 * YOW); - x[16] = y[16] / (75.087000 * YOW); - x[17] = y[17] / (18.015000 * YOW); - x[18] = y[18] / (28.054000 * YOW); - x[19] = y[19] / (58.080000 * YOW); - x[20] = y[20] / (75.087000 * YOW); - x[21] = y[21] / (27.046000 * YOW); - x[22] = y[22] / (57.072000 * YOW); - x[23] = y[23] / (107.085000 * YOW); + // species with no change at a midpoint T + // species 0: H + result += + y[0] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716300e+04 * invT) * + 0.9920634920634921; + // species 116: AR + result += + y[116] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * + 0.0250312891113892; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + result += + y[1] * + (+2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * + 0.4960317460317460; + // species 2: C + result += + y[2] * + (+1.49858500e+00 + 4.04288850e-05 * T - 8.99232333e-08 * T2 + + 7.60182250e-11 * T3 - 2.21330400e-14 * T4 + 8.54587800e+04 * invT) * + 0.0832570144034635; + // species 4: C3H2 + result += + y[4] * + (+2.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + + 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + 6.35042100e+04 * invT) * + 0.0262818996557071; + // species 5: O + result += + y[5] * + (+1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * + 0.0625039064941559; + // species 6: CH + result += + y[6] * + (+2.20020200e+00 + 1.03643800e-03 * T - 1.71147700e-06 * T2 + + 1.43347250e-09 * T3 - 3.91106600e-13 * T4 + 7.04525900e+04 * invT) * + 0.0768108149627468; + // species 9: O2 + result += + y[9] * + (+2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * + 0.0312519532470779; + // species 14: C2H5 + result += + y[14] * + (+1.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + + 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + 1.28704000e+04 * invT) * + 0.0344091941366733; + // species 17: H2O + result += + y[17] * + (+2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * + 0.0555092978073827; + // species 18: C2H4 + result += + y[18] * + (-1.86148800e+00 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + + 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + 5.57304600e+03 * invT) * + 0.0356455407428531; + // species 21: C2H3 + result += + y[21] * + (+1.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - + 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + 3.33522500e+04 * invT) * + 0.0369740442209569; + // species 24: HO2 + result += + y[24] * + (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * + 0.0302975216627280; + // species 25: C2H2 + result += + y[25] * + (+1.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + + 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + 2.61244400e+04 * invT) * + 0.0384054074813734; + // species 28: H2O2 + result += + y[28] * + (+2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * + 0.0293996589639560; + // species 29: C2H + result += + y[29] * + (+1.73770400e+00 + 4.02422300e-03 * T - 3.08143667e-06 * T2 + + 1.63131475e-09 * T3 - 3.87916000e-13 * T4 + 6.68381300e+04 * invT) * + 0.0399520575309628; + // species 32: CH3CHO + result += + y[32] * + (+1.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - + 2.82035000e-09 * T3 + 8.52713200e-13 * T4 - 2.12458900e+04 * invT) * + 0.0226999296302181; + // species 35: CO + result += + y[35] * + (+2.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * + 0.0357015351660121; + // species 36: CH3CO + result += + y[36] * + (+2.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - + 2.25236550e-09 * T3 + 6.38743600e-13 * T4 - 4.10850800e+03 * invT) * + 0.0232315019165989; + // species 39: CO2 + result += + y[39] * + (+1.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + + 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * + 0.0227226249176305; + // species 40: CH2CHO + result += + y[40] * + (+2.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - + 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147700e+03 * invT) * + 0.0232315019165989; + // species 43: CH2O + result += + y[43] * + (+6.52731000e-01 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + + 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - 1.48654000e+04 * invT) * + 0.0333044694598015; + // species 44: CH2CO + result += + y[44] * + (+1.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * + 0.0237885672145967; + // species 47: HCO + result += + y[47] * + (+1.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + + 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + 4.15992200e+03 * invT) * + 0.0344613688055690; + // species 48: HCCO + result += + y[48] * + (+4.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * + 0.0243730044602598; + // species 52: HCCOH + result += + y[52] * + (+2.89946500e+00 + 4.85053750e-03 * T - 1.03976967e-07 * T2 - + 1.38443300e-09 * T3 + 4.93146400e-13 * T4 + 8.70119000e+03 * invT) * + 0.0237885672145967; + // species 82: CH3OH + result += + y[82] * + (+1.66011500e+00 + 3.67075400e-03 * T + 2.39001700e-06 * T2 - + 2.19829850e-09 * T3 + 4.78114000e-13 * T4 - 2.53534800e+04 * invT) * + 0.0312090381374446; + // species 86: CH2OH + result += + y[86] * + (+1.86262800e+00 + 5.00763500e-03 * T - 1.76181200e-07 * T2 - + 1.28463500e-09 * T3 + 4.49208200e-13 * T4 - 3.34967900e+03 * invT) * + 0.0322227234645872; + // species 90: CH3O + result += + y[90] * + (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + 9.78601100e+02 * invT) * + 0.0322227234645872; + // species 102: CH4 + result += + y[102] * + (-2.21258500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + + 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * + 0.0623324814560868; + // species 106: CH3 + result += + y[106] * + (+1.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + + 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + 1.64237800e+04 * invT) * + 0.0665114732291320; + // species 109: CH2 + result += + y[109] * + (+2.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + + 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + 4.53679100e+04 * invT) * + 0.0712910814857061; + // species 112: CH2(S) + result += + y[112] * + (+2.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + + 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + 4.98936800e+04 * invT) * + 0.0712910814857061; + // species 114: C3H3 + result += + y[114] * + (+3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * + 0.0256036049875823; + // species 115: HE + result += + y[115] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * + 0.2498374807187924; + // species 117: N2 + result += + y[117] * + (+2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * + 0.0356964374955379; + } else { + // species 1: H2 + result += + y[1] * + (+1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * + 0.4960317460317460; + // species 2: C + result += + y[2] * + (+1.60208700e+00 - 8.93540500e-05 * T + 3.02901367e-08 * T2 - + 2.87483250e-12 * T3 + 6.62168800e-17 * T4 + 8.54215400e+04 * invT) * + 0.0832570144034635; + // species 4: C3H2 + result += + y[4] * + (+6.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - + 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + 6.25972200e+04 * invT) * + 0.0262818996557071; + // species 5: O + result += + y[5] * + (+1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * + 0.0625039064941559; + // species 6: CH + result += + y[6] * + (+1.19622300e+00 + 1.17019050e-03 * T - 2.35273367e-07 * T2 + + 2.25189550e-11 * T3 - 7.71008000e-16 * T4 + 7.08672300e+04 * invT) * + 0.0768108149627468; + // species 9: O2 + result += + y[9] * + (+2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * + 0.0312519532470779; + // species 14: C2H5 + result += + y[14] * + (+6.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - + 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + 1.06745500e+04 * invT) * + 0.0344091941366733; + // species 17: H2O + result += + y[17] * + (+1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * + 0.0555092978073827; + // species 18: C2H4 + result += + y[18] * + (+2.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + + 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + 4.42828900e+03 * invT) * + 0.0356455407428531; + // species 21: C2H3 + result += + y[21] * + (+4.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - + 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + 3.18543500e+04 * invT) * + 0.0369740442209569; + // species 24: HO2 + result += + y[24] * + (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * + 0.0302975216627280; + // species 25: C2H2 + result += + y[25] * + (+3.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + + 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + 2.56676600e+04 * invT) * + 0.0384054074813734; + // species 28: H2O2 + result += + y[28] * + (+3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * + 0.0293996589639560; + // species 29: C2H + result += + y[29] * + (+2.98636700e+00 + 1.57156150e-03 * T - 4.22414333e-07 * T2 + + 7.31090750e-11 * T3 - 5.43264000e-15 * T4 + 6.65588400e+04 * invT) * + 0.0399520575309628; + // species 32: CH3CHO + result += + y[32] * + (+4.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + + 1.35322800e-10 * T3 - 5.79368800e-15 * T4 - 2.26456900e+04 * invT) * + 0.0226999296302181; + // species 35: CO + result += + y[35] * + (+2.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * + 0.0357015351660121; + // species 36: CH3CO + result += + y[36] * + (+4.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + + 1.05959400e-10 * T3 - 4.53680800e-15 * T4 - 5.18786300e+03 * invT) * + 0.0232315019165989; + // species 39: CO2 + result += + y[39] * + (+3.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + + 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * + 0.0227226249176305; + // species 40: CH2CHO + result += + y[40] * + (+4.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + + 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * + 0.0232315019165989; + // species 43: CH2O + result += + y[43] * + (+1.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + + 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - 1.53203700e+04 * invT) * + 0.0333044694598015; + // species 44: CH2CO + result += + y[44] * + (+5.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * + 0.0237885672145967; + // species 47: HCO + result += + y[47] * + (+2.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + + 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + 3.91632400e+03 * invT) * + 0.0344613688055690; + // species 48: HCCO + result += + y[48] * + (+5.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * + 0.0243730044602598; + // species 52: HCCOH + result += + y[52] * + (+6.32832400e+00 + 1.66820800e-03 * T - 1.00823500e-07 * T2 - + 4.45276500e-11 * T3 + 6.49033600e-15 * T4 + 7.59825800e+03 * invT) * + 0.0237885672145967; + // species 82: CH3OH + result += + y[82] * + (+3.02906100e+00 + 4.68829650e-03 * T - 1.01675133e-06 * T2 + + 1.08969825e-10 * T3 - 4.44944600e-15 * T4 - 2.61579100e+04 * invT) * + 0.0312090381374446; + // species 86: CH2OH + result += + y[86] * + (+5.32752000e+00 + 1.80413550e-03 * T - 1.06718233e-07 * T2 - + 4.84687500e-11 * T3 + 7.01941000e-15 * T4 - 4.47450900e+03 * invT) * + 0.0322227234645872; + // species 90: CH3O + result += + y[90] * + (+2.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832500e+02 * invT) * + 0.0322227234645872; + // species 102: CH4 + result += + y[102] * + (+6.83479000e-01 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + + 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * + 0.0623324814560868; + // species 106: CH3 + result += + y[106] * + (+1.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + + 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + 1.64378100e+04 * invT) * + 0.0665114732291320; + // species 109: CH2 + result += + y[109] * + (+2.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - + 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + 4.53413400e+04 * invT) * + 0.0712910814857061; + // species 112: CH2(S) + result += + y[112] * + (+2.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - + 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + 4.98497500e+04 * invT) * + 0.0712910814857061; + // species 114: C3H3 + result += + y[114] * + (+7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * + 0.0256036049875823; + // species 115: HE + result += + y[115] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * + 0.2498374807187924; + // species 117: N2 + result += + y[117] * + (+1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 3: CH3COCH2O2H + result += + y[3] * + (+3.94789761e+00 + 1.80237216e-02 * T - 7.39066443e-06 * T2 + + 1.74574218e-09 * T3 - 1.84253852e-13 * T4 - 3.88687178e+04 * invT) * + 0.0111014898199338; + } else { + // species 3: CH3COCH2O2H + result += + y[3] * + (+1.42372810e+01 + 7.20573255e-03 * T - 1.67096670e-06 * T2 + + 1.96767807e-10 * T3 - 9.20451568e-15 * T4 - 4.27564444e+04 * invT) * + 0.0111014898199338; + } + + // species with midpoint at T=1370 kelvin + if (T < 1370) { + // species 7: CH3COCH2O + result += + y[7] * + (+2.72927689e+00 + 1.31971848e-02 * T - 3.65988287e-06 * T2 + + 2.14546326e-10 * T3 + 6.78949180e-14 * T4 - 1.91551565e+04 * invT) * + 0.0136853197574961; + } else { + // species 7: CH3COCH2O + result += + y[7] * + (+1.04637586e+01 + 6.60621710e-03 * T - 1.52193498e-06 * T2 + + 1.78474384e-10 * T3 - 8.32562094e-15 * T4 - 2.23833017e+04 * invT) * + 0.0136853197574961; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 8: C3H5O + result += + y[8] * + (+1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + 9.58217784e+03 * invT) * + 0.0175217269414073; + } else { + // species 8: C3H5O + result += + y[8] * + (+9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + 6.26560810e+03 * invT) * + 0.0175217269414073; + } + + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 10: C2H6 + result += + y[10] * + (-1.02528543e+00 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + + 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - 1.12345534e+04 * invT) * + 0.0332557366145660; + // species 16: C3H6OOH1-3 + result += + y[16] * + (+8.83314650e-01 + 2.20078026e-02 * T - 1.02619487e-05 * T2 + + 2.83037155e-09 * T3 - 3.50646368e-13 * T4 - 1.68779168e+02 * invT) * + 0.0133178845872122; + // species 46: NC3H7O2 + result += + y[46] * + (+1.10731492e+00 + 1.98082493e-02 * T - 8.31638663e-06 * T2 + + 2.14862575e-09 * T3 - 2.62480660e-13 * T4 - 7.93745567e+03 * invT) * + 0.0133178845872122; + } else { + // species 10: C2H6 + result += + y[10] * + (+5.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + + 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - 1.37500014e+04 * invT) * + 0.0332557366145660; + // species 16: C3H6OOH1-3 + result += + y[16] * + (+1.36881564e+01 + 7.49706000e-03 * T - 1.74685502e-06 * T2 + + 2.06365678e-10 * T3 - 9.67517904e-15 * T4 - 4.77342863e+03 * invT) * + 0.0133178845872122; + // species 46: NC3H7O2 + result += + y[46] * + (+1.16327059e+01 + 8.49553630e-03 * T - 1.96288958e-06 * T2 + + 2.30548849e-10 * T3 - 1.07646135e-14 * T4 - 1.19194652e+04 * invT) * + 0.0133178845872122; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 11: C2H3CHO + result += + y[11] * + (-7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * + 0.0178367579908676; + // species 37: CH2OCH2O2H + result += + y[37] * + (+1.52895507e+00 + 2.12064145e-02 * T - 1.24468795e-05 * T2 + + 4.16598332e-09 * T3 - 5.92886624e-13 * T4 - 1.44293306e+04 * invT) * + 0.0129770695181614; + } else { + // species 11: C2H3CHO + result += + y[11] * + (+9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - 1.49630281e+04 * invT) * + 0.0178367579908676; + // species 37: CH2OCH2O2H + result += + y[37] * + (+1.41191783e+01 + 4.61859441e-03 * T - 1.06375835e-06 * T2 + + 1.24778670e-10 * T3 - 5.82324976e-15 * T4 - 1.84114867e+04 * invT) * + 0.0129770695181614; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 12: C3H6OOH1-2 + result += + y[12] * + (+1.87774562e+00 + 1.87083500e-02 * T - 7.86860210e-06 * T2 + + 1.94982715e-09 * T3 - 2.12085124e-13 * T4 - 7.82368119e+02 * invT) * + 0.0133178845872122; + // species 15: C2H3CO + result += + y[15] * + (+3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + 4.25770215e+03 * invT) * + 0.0181633246149375; + // species 49: O2CH2OCH2O2H + result += + y[49] * + (+9.96405510e-01 + 2.91613116e-02 * T - 1.84419926e-05 * T2 + + 6.49526350e-09 * T3 - 9.54282010e-13 * T4 - 3.27628742e+04 * invT) * + 0.0091695168581567; + } else { + // species 12: C3H6OOH1-2 + result += + y[12] * + (+1.14605763e+01 + 7.94447630e-03 * T - 1.77580702e-06 * T2 + + 2.03954698e-10 * T3 - 9.37446500e-15 * T4 - 4.20305196e+03 * invT) * + 0.0133178845872122; + // species 15: C2H3CO + result += + y[15] * + (+8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT) * + 0.0181633246149375; + // species 49: O2CH2OCH2O2H + result += + y[49] * + (+1.82038046e+01 + 5.21974205e-03 * T - 1.20194313e-06 * T2 + + 1.40948211e-10 * T3 - 6.57614428e-15 * T4 - 3.79207055e+04 * invT) * + 0.0091695168581567; + } + + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 13: OH + result += + y[13] * + (+2.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + + 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + 3.45264448e+03 * invT) * + 0.0587993179279120; + } else { + // species 13: OH + result += + y[13] * + (+1.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + + 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + 3.69949720e+03 * invT) * + 0.0587993179279120; + } + + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 19: C2H5CHO + result += + y[19] * + (+1.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + + 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - 2.42260137e+04 * invT) * + 0.0172176308539945; + // species 51: HO2CHO + result += + y[51] * + (+1.42464726e+00 + 1.09853190e-02 * T - 5.62351820e-06 * T2 + + 1.56403049e-09 * T3 - 1.82329169e-13 * T4 - 3.54828006e+04 * invT) * + 0.0161227911776087; + } else { + // species 19: C2H5CHO + result += + y[19] * + (+9.24276950e+00 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + + 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - 2.74143135e+04 * invT) * + 0.0172176308539945; + // species 51: HO2CHO + result += + y[51] * + (+8.87503878e+00 + 2.32331854e-03 * T - 5.57435073e-07 * T2 + + 6.71561032e-11 * T3 - 3.19190464e-15 * T4 - 3.80502496e+04 * invT) * + 0.0161227911776087; + } + + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 20: C3H6OOH2-1 + result += + y[20] * + (+1.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + + 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - 1.89377918e+03 * invT) * + 0.0133178845872122; + // species 34: C3H6OOH2-2 + result += + y[34] * + (+1.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + + 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - 1.89377918e+03 * invT) * + 0.0133178845872122; + } else { + // species 20: C3H6OOH2-1 + result += + y[20] * + (+1.32163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + + 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - 5.67381620e+03 * invT) * + 0.0133178845872122; + // species 34: C3H6OOH2-2 + result += + y[34] * + (+1.32163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + + 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - 5.67381620e+03 * invT) * + 0.0133178845872122; + } + + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 22: C2H5CO + result += + y[22] * + (+1.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + + 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - 5.69663063e+03 * invT) * + 0.0175217269414073; + // species 84: IC3H7 + result += + y[84] * + (+5.68965790e-01 + 1.20745612e-02 * T - 1.60491576e-06 * T2 - + 8.13848015e-10 * T3 + 2.50142984e-13 * T4 + 9.08600357e+03 * invT) * + 0.0232077792476038; + } else { + // species 22: C2H5CO + result += + y[22] * + (+8.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + + 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - 8.47292283e+03 * invT) * + 0.0175217269414073; + // species 84: IC3H7 + result += + y[84] * + (+7.13395737e+00 + 7.92456845e-03 * T - 1.81012333e-06 * T2 + + 2.10990500e-10 * T3 - 9.79943316e-15 * T4 + 6.05301959e+03 * invT) * + 0.0232077792476038; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 23: C3H6OOH1-2O2 + result += + y[23] * + (+1.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + + 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - 2.08829371e+04 * invT) * + 0.0093383760564038; + // species 31: C3H6OOH2-1O2 + result += + y[31] * + (+1.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + + 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - 2.08829371e+04 * invT) * + 0.0093383760564038; + // species 81: C3H51-23OOH + result += + y[81] * + (+1.55619708e+00 + 3.06752243e-02 * T - 1.74401797e-05 * T2 + + 5.70520073e-09 * T3 - 8.04463016e-13 * T4 - 1.31353414e+04 * invT) * + 0.0093383760564038; + // species 88: NC3H7 + result += + y[88] * + (-5.10319897e-01 + 1.58872692e-02 * T - 5.64735837e-06 * T2 + + 1.06805725e-09 * T3 - 7.76212142e-14 * T4 + 1.04955773e+04 * invT) * + 0.0232077792476038; + } else { + // species 23: C3H6OOH1-2O2 + result += + y[23] * + (+1.81759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + + 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - 2.64412115e+04 * invT) * + 0.0093383760564038; + // species 31: C3H6OOH2-1O2 + result += + y[31] * + (+1.81759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + + 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - 2.64412115e+04 * invT) * + 0.0093383760564038; + // species 81: C3H51-23OOH + result += + y[81] * + (+2.02378169e+01 + 6.97597980e-03 * T - 1.64846407e-06 * T2 + + 1.96595347e-10 * T3 - 9.27851128e-15 * T4 - 1.92864584e+04 * invT) * + 0.0093383760564038; + // species 88: NC3H7 + result += + y[88] * + (+7.87891888e+00 + 7.59630330e-03 * T - 1.73273900e-06 * T2 + + 2.01774924e-10 * T3 - 9.36489422e-15 * T4 + 7.21999864e+03 * invT) * + 0.0232077792476038; + } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 26: CH3OCH3 + result += + y[26] * + (+5.07634500e-01 + 1.19957114e-02 * T - 2.89636833e-06 * T2 - + 2.41708940e-11 * T3 + 9.78638722e-14 * T4 - 2.32810894e+04 * invT) * + 0.0217065705789142; + // species 55: O2CHO + result += + y[55] * + (+2.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + + 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - 1.73599383e+04 * invT) * + 0.0163891438311263; + } else { + // species 26: CH3OCH3 + result += + y[26] * + (+7.27745836e+00 + 6.60677695e-03 * T - 1.51088121e-06 * T2 + + 1.76329127e-10 * T3 - 8.19866566e-15 * T4 - 2.61982700e+04 * invT) * + 0.0217065705789142; + // species 55: O2CHO + result += + y[55] * + (+6.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + + 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - 1.87027618e+04 * invT) * + 0.0163891438311263; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 27: C3H6OOH1-3O2 + result += + y[27] * + (+2.14864588e+00 + 2.66771285e-02 * T - 1.36110204e-05 * T2 + + 4.18855550e-09 * T3 - 5.78576652e-13 * T4 - 1.85473645e+04 * invT) * + 0.0093383760564038; + // species 91: C2H5O2 + result += + y[91] * + (+1.26846188e+00 + 1.38471289e-02 * T - 5.69347020e-06 * T2 + + 1.46987970e-09 * T3 - 1.84179814e-13 * T4 - 5.03880758e+03 * invT) * + 0.0163773337700622; + // species 104: C3H5-T + result += + y[104] * + (+1.17916644e+00 + 1.01913311e-02 * T - 2.63804611e-06 * T2 + + 1.19226547e-10 * T3 + 5.40797072e-14 * T4 + 2.94895338e+04 * invT) * + 0.0243468945535997; + } else { + // species 27: C3H6OOH1-3O2 + result += + y[27] * + (+1.75916698e+01 + 8.26642765e-03 * T - 1.93781209e-06 * T2 + + 2.29849235e-10 * T3 - 1.08064140e-14 * T4 - 2.39598698e+04 * invT) * + 0.0093383760564038; + // species 91: C2H5O2 + result += + y[91] * + (+8.48696023e+00 + 6.22362725e-03 * T - 1.44053859e-06 * T2 + + 1.69395758e-10 * T3 - 7.91569136e-15 * T4 - 7.82481795e+03 * invT) * + 0.0163773337700622; + // species 104: C3H5-T + result += + y[104] * + (+6.37492443e+00 + 5.87550305e-03 * T - 1.33340428e-06 * T2 + + 1.54736849e-10 * T3 - 7.16430036e-15 * T4 + 2.72874911e+04 * invT) * + 0.0243468945535997; + } + + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 30: CH3OCH2 + result += + y[30] * + (+1.91327415e+00 + 1.01682329e-02 * T - 3.19904114e-06 * T2 + + 5.18696313e-10 * T3 - 3.42686724e-14 * T4 - 1.18844240e+03 * invT) * + 0.0221921395441735; + // species 59: HOCHO + result += + y[59] * + (+4.35481850e-01 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + + 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - 4.64616504e+04 * invT) * + 0.0217273221075502; + } else { + // species 30: CH3OCH2 + result += + y[30] * + (+7.17137842e+00 + 5.50430905e-03 * T - 1.27450759e-06 * T2 + + 1.49909301e-10 * T3 - 7.00635026e-15 * T4 - 3.41941605e+03 * invT) * + 0.0221921395441735; + // species 59: HOCHO + result += + y[59] * + (+5.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + + 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - 4.83995400e+04 * invT) * + 0.0217273221075502; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 33: CH3OCH2O2 + result += + y[33] * + (+1.21029612e+00 + 1.84438727e-02 * T - 9.41871850e-06 * T2 + + 2.89326332e-09 * T3 - 3.94260940e-13 * T4 - 1.94940940e+04 * invT) * + 0.0129770695181614; + // species 42: IC3H7O2H + result += + y[42] * + (-4.80734430e-01 + 2.66055614e-02 * T - 1.35052297e-05 * T2 + + 4.08366782e-09 * T3 - 5.47502466e-13 * T4 - 2.71048486e+04 * invT) * + 0.0131414679019646; + // species 72: C2H5O + result += + y[72] * + (-5.05579292e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + + 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - 3.35252925e+03 * invT) * + 0.0221921395441735; + } else { + // species 33: CH3OCH2O2 + result += + y[33] * + (+1.14249729e+01 + 5.93529930e-03 * T - 1.35968844e-06 * T2 + + 1.58827702e-10 * T3 - 7.38855734e-15 * T4 - 2.29679238e+04 * invT) * + 0.0129770695181614; + // species 42: IC3H7O2H + result += + y[42] * + (+1.47046391e+01 + 8.29622580e-03 * T - 1.92416978e-06 * T2 + + 2.26613268e-10 * T3 - 1.06016822e-14 * T4 - 3.23268564e+04 * invT) * + 0.0131414679019646; + // species 72: C2H5O + result += + y[72] * + (+6.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + + 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - 6.07274953e+03 * invT) * + 0.0221921395441735; + } + + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 38: NC3H7O2H + result += + y[38] * + (+1.33666960e-01 + 2.42459952e-02 * T - 1.10600486e-05 * T2 + + 2.98270695e-09 * T3 - 3.61810744e-13 * T4 - 2.47845493e+04 * invT) * + 0.0131414679019646; + // species 98: CH3O2 + result += + y[98] * + (+3.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + + 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - 6.84394259e+02 * invT) * + 0.0212616673399528; + } else { + // species 38: NC3H7O2H + result += + y[38] * + (+1.40895501e+01 + 8.58573535e-03 * T - 1.99499626e-06 * T2 + + 2.35241103e-10 * T3 - 1.10145676e-14 * T4 - 2.98352445e+04 * invT) * + 0.0131414679019646; + // species 98: CH3O2 + result += + y[98] * + (+4.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + + 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - 1.53574838e+03 * invT) * + 0.0212616673399528; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 41: CH3OCH2O2H + result += + y[41] * + (+1.98557610e-01 + 2.29530382e-02 * T - 1.22084140e-05 * T2 + + 3.73297425e-09 * T3 - 4.92114890e-13 * T4 - 3.65363161e+04 * invT) * + 0.0128095097800607; + // species 79: SC2H4OH + result += + y[79] * + (+9.14964770e-01 + 1.22846573e-02 * T - 5.43584663e-06 * T2 + + 1.53070590e-09 * T3 - 2.01568726e-13 * T4 - 8.62161551e+03 * invT) * + 0.0221921395441735; + // species 83: O2C2H4OH + result += + y[83] * + (+3.11839445e+00 + 1.36120316e-02 * T - 5.36081433e-06 * T2 + + 1.29258352e-09 * T3 - 1.46322034e-13 * T4 - 2.30857785e+04 * invT) * + 0.0129770695181614; + } else { + // species 41: CH3OCH2O2H + result += + y[41] * + (+1.39370964e+01 + 5.97329145e-03 * T - 1.37582120e-06 * T2 + + 1.61355647e-10 * T3 - 7.52855878e-15 * T4 - 4.11001068e+04 * invT) * + 0.0128095097800607; + // species 79: SC2H4OH + result += + y[79] * + (+6.83524517e+00 + 5.44040990e-03 * T - 1.22898042e-06 * T2 + + 1.42150340e-10 * T3 - 6.56577902e-15 * T4 - 1.07534311e+04 * invT) * + 0.0221921395441735; + // species 83: O2C2H4OH + result += + y[83] * + (+9.74326590e+00 + 6.54788935e-03 * T - 1.48456696e-06 * T2 + + 1.72137185e-10 * T3 - 7.96460226e-15 * T4 - 2.55911274e+04 * invT) * + 0.0129770695181614; + } + + // species with midpoint at T=2012 kelvin + if (T < 2012) { + // species 45: CH3OCH2O + result += + y[45] * + (+2.25889339e+00 + 1.11073180e-02 * T - 2.59518780e-06 * T2 - + 6.03710395e-11 * T3 + 9.03828992e-14 * T4 - 1.92377212e+04 * invT) * + 0.0163773337700622; + } else { + // species 45: CH3OCH2O + result += + y[45] * + (+7.60261845e+00 + 6.78860975e-03 * T - 1.61553867e-06 * T2 + + 1.94441548e-10 * T3 - 9.25267248e-15 * T4 - 2.13762444e+04 * invT) * + 0.0163773337700622; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 50: IC3H7O2 + result += + y[50] * + (+4.99416390e-01 + 2.21540602e-02 * T - 1.07471485e-05 * T2 + + 3.24217840e-09 * T3 - 4.46741138e-13 * T4 - 1.02587980e+04 * invT) * + 0.0133178845872122; + // species 70: C3KET12 + result += + y[70] * + (+1.05072380e-01 + 2.63698353e-02 * T - 1.43935258e-05 * T2 + + 4.54045730e-09 * T3 - 6.21071136e-13 * T4 - 3.63627536e+04 * invT) * + 0.0111014898199338; + // species 92: C3H6 + result += + y[92] * + (-6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.06688164e+03 * invT) * + 0.0237636938285687; + } else { + // species 50: IC3H7O2 + result += + y[50] * + (+1.22493493e+01 + 8.20410950e-03 * T - 1.89144021e-06 * T2 + + 2.21834085e-10 * T3 - 1.03472307e-14 * T4 - 1.44109855e+04 * invT) * + 0.0133178845872122; + // species 70: C3KET12 + result += + y[70] * + (+1.60756225e+01 + 6.55067455e-03 * T - 1.53983136e-06 * T2 + + 1.82997832e-10 * T3 - 8.61577358e-15 * T4 - 4.17008637e+04 * invT) * + 0.0111014898199338; + // species 92: C3H6 + result += + y[92] * + (+7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.87821271e+03 * invT) * + 0.0237636938285687; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 53: HO2CH2OCHO + result += + y[53] * + (+2.47935703e+00 + 2.01476196e-02 * T - 1.10036432e-05 * T2 + + 3.35900293e-09 * T3 - 4.37203160e-13 * T4 - 5.80629934e+04 * invT) * + 0.0108636610537751; + // species 80: C3H8 + result += + y[80] * + (-1.29354676e+00 + 1.81935127e-02 * T - 6.50165410e-06 * T2 + + 1.23975106e-09 * T3 - 9.11839576e-14 * T4 - 1.41148884e+04 * invT) * + 0.0226772796335352; + } else { + // species 53: HO2CH2OCHO + result += + y[53] * + (+1.54584298e+01 + 4.26341756e-03 * T - 1.01371167e-06 * T2 + + 1.21399227e-10 * T3 - 5.74632668e-15 * T4 - 6.23959608e+04 * invT) * + 0.0108636610537751; + // species 80: C3H8 + result += + y[80] * + (+8.30903615e+00 + 8.65997005e-03 * T - 1.97335436e-06 * T2 + + 2.29637445e-10 * T3 - 1.06530018e-14 * T4 - 1.78511121e+04 * invT) * + 0.0226772796335352; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 54: NC3H7O + result += + y[54] * + (-7.10293486e-01 + 1.96537780e-02 * T - 8.26897850e-06 * T2 + + 2.01770893e-09 * T3 - 2.15996580e-13 * T4 - 6.24474269e+03 * invT) * + 0.0169239101001895; + // species 94: CH3O2H + result += + y[94] * + (+2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - 1.77197926e+04 * invT) * + 0.0208155533814866; + // species 100: C3H5-S + result += + y[100] * + (+3.28073350e-01 + 1.26553957e-02 * T - 5.05101463e-06 * T2 + + 1.18586391e-09 * T3 - 1.24933217e-13 * T4 + 3.06873903e+04 * invT) * + 0.0243468945535997; + } else { + // species 54: NC3H7O + result += + y[54] * + (+1.00130308e+01 + 7.90551355e-03 * T - 1.79581072e-06 * T2 + + 2.08566206e-10 * T3 - 9.66294698e-15 * T4 - 1.01528968e+04 * invT) * + 0.0169239101001895; + // species 94: CH3O2H + result += + y[94] * + (+7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - 1.96678771e+04 * invT) * + 0.0208155533814866; + // species 100: C3H5-S + result += + y[100] * + (+6.88765879e+00 + 5.65062955e-03 * T - 1.28071043e-06 * T2 + + 1.48495669e-10 * T3 - 6.87134350e-15 * T4 + 2.82377716e+04 * invT) * + 0.0243468945535997; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 56: CH3CO3H + result += + y[56] * + (+1.24135876e+00 + 1.68981757e-02 * T - 8.46291607e-06 * T2 + + 2.41895897e-09 * T3 - 2.98532314e-13 * T4 - 4.24677831e+04 * invT) * + 0.0131490710181326; + // species 60: CH3CO3 + result += + y[60] * + (+2.60373432e+00 + 1.35040171e-02 * T - 6.94311460e-06 * T2 + + 2.12635276e-09 * T3 - 2.87692220e-13 * T4 - 2.34205171e+04 * invT) * + 0.0133256932691923; + // species 68: C2H5OH + result += + y[68] * + (-5.76850955e-01 + 1.46429084e-02 * T - 5.79483663e-06 * T2 + + 1.33409973e-09 * T3 - 1.34983450e-13 * T4 - 2.95683054e+04 * invT) * + 0.0217065705789142; + // species 76: PC2H4OH + result += + y[76] * + (+1.77147110e-01 + 1.24057842e-02 * T - 5.00998343e-06 * T2 + + 1.19751696e-09 * T3 - 1.28198842e-13 * T4 - 4.95369043e+03 * invT) * + 0.0221921395441735; + // species 110: CH3COCH2 + result += + y[110] * + (+8.03391870e-01 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + + 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - 5.37233261e+03 * invT) * + 0.0175217269414073; + } else { + // species 56: CH3CO3H + result += + y[56] * + (+1.15060485e+01 + 4.73894848e-03 * T - 1.10134082e-06 * T2 + + 1.29907698e-10 * T3 - 6.08467136e-15 * T4 - 4.59856703e+04 * invT) * + 0.0131490710181326; + // species 60: CH3CO3 + result += + y[60] * + (+1.02522498e+01 + 4.16826336e-03 * T - 9.63381767e-07 * T2 + + 1.13195433e-10 * T3 - 5.28708912e-15 * T4 - 2.60238584e+04 * invT) * + 0.0133256932691923; + // species 68: C2H5OH + result += + y[68] * + (+6.95264841e+00 + 6.57870720e-03 * T - 1.47897786e-06 * T2 + + 1.70550290e-10 * T3 - 7.86192670e-15 * T4 - 3.23602958e+04 * invT) * + 0.0217065705789142; + // species 76: PC2H4OH + result += + y[76] * + (+6.52241939e+00 + 5.52463575e-03 * T - 1.24192155e-06 * T2 + + 1.43206849e-10 * T3 - 6.60123518e-15 * T4 - 7.29333590e+03 * invT) * + 0.0221921395441735; + // species 110: CH3COCH2 + result += + y[110] * + (+9.23039750e+00 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + + 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - 8.44380462e+03 * invT) * + 0.0175217269414073; + } + + // species with midpoint at T=1475 kelvin + if (T < 1475) { + // species 57: OCH2OCHO + result += + y[57] * + (+4.19690837e+00 + 7.94198615e-03 * T + 1.17846849e-07 * T2 - + 1.52614231e-09 * T3 + 3.89323602e-13 * T4 - 4.02242792e+04 * invT) * + 0.0133256932691923; + } else { + // species 57: OCH2OCHO + result += + y[57] * + (+1.10233916e+01 + 4.05631329e-03 * T - 9.71188207e-07 * T2 + + 1.16835096e-10 * T3 - 5.54751050e-15 * T4 - 4.33647231e+04 * invT) * + 0.0133256932691923; + } + + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 58: IC3H7O + result += + y[58] * + (-1.10036958e+00 + 2.15559464e-02 * T - 1.03543939e-05 * T2 + + 3.01670910e-09 * T3 - 3.94429934e-13 * T4 - 8.44902998e+03 * invT) * + 0.0169239101001895; + // species 64: CH3CO2 + result += + y[64] * + (+3.74407680e-01 + 1.24557802e-02 * T - 5.81029647e-06 * T2 + + 1.56199877e-09 * T3 - 1.81903367e-13 * T4 - 2.72330150e+04 * invT) * + 0.0169365219158594; + } else { + // species 58: IC3H7O + result += + y[58] * + (+1.04592753e+01 + 7.79514060e-03 * T - 1.78147742e-06 * T2 + + 2.07714527e-10 * T3 - 9.64910578e-15 * T4 - 1.24638531e+04 * invT) * + 0.0169239101001895; + // species 64: CH3CO2 + result += + y[64] * + (+7.54059736e+00 + 4.16475607e-03 * T - 9.49073367e-07 * T2 + + 1.10481799e-10 * T3 - 5.12746788e-15 * T4 - 2.97290678e+04 * invT) * + 0.0169365219158594; + } + + // species with midpoint at T=1603 kelvin + if (T < 1603) { + // species 61: HOCH2OCO + result += + y[61] * + (+5.08180801e+00 + 6.43841795e-03 * T + 6.81398060e-07 * T2 - + 1.52538730e-09 * T3 + 3.59641118e-13 * T4 - 4.39526183e+04 * invT) * + 0.0133256932691923; + } else { + // species 61: HOCH2OCO + result += + y[61] * + (+1.03737391e+01 + 4.08831949e-03 * T - 9.73446737e-07 * T2 + + 1.16673904e-10 * T3 - 5.52553646e-15 * T4 - 4.65575743e+04 * invT) * + 0.0133256932691923; + } + + // species with midpoint at T=1379 kelvin + if (T < 1379) { + // species 62: C3H6O1-2 + result += + y[62] * + (-2.21988153e+00 + 2.14289386e-02 * T - 1.05843416e-05 * T2 + + 3.04409340e-09 * T3 - 3.88308606e-13 * T4 - 1.22953761e+04 * invT) * + 0.0172176308539945; + // species 74: C3KET13 + result += + y[74] * + (+2.55241022e+00 + 2.09360135e-02 * T - 9.81834567e-06 * T2 + + 2.74957250e-09 * T3 - 3.50091954e-13 * T4 - 3.48902671e+04 * invT) * + 0.0111014898199338; + // species 85: C3H52-13OOH + result += + y[85] * + (+3.12253742e+00 + 2.59776805e-02 * T - 1.27911242e-05 * T2 + + 3.64629093e-09 * T3 - 4.59641072e-13 * T4 - 1.22759164e+04 * invT) * + 0.0093383760564038; + // species 113: CH3COCH2O2 + result += + y[113] * + (+4.95535468e+00 + 1.35127603e-02 * T - 4.57950103e-06 * T2 + + 8.84339628e-10 * T3 - 8.07845114e-14 * T4 - 2.06679464e+04 * invT) * + 0.0112271247333558; + } else { + // species 62: C3H6O1-2 + result += + y[62] * + (+1.09825289e+01 + 6.19823480e-03 * T - 1.46371271e-06 * T2 + + 1.74477795e-10 * T3 - 8.23170254e-15 * T4 - 1.69739189e+04 * invT) * + 0.0172176308539945; + // species 74: C3KET13 + result += + y[74] * + (+1.48927479e+01 + 7.04954615e-03 * T - 1.65372950e-06 * T2 + + 1.96248049e-10 * T3 - 9.22977856e-15 * T4 - 3.93774829e+04 * invT) * + 0.0111014898199338; + // species 85: C3H52-13OOH + result += + y[85] * + (+1.92817964e+01 + 7.40777155e-03 * T - 1.75167795e-06 * T2 + + 2.08990863e-10 * T3 - 9.86617830e-15 * T4 - 1.80085066e+04 * invT) * + 0.0093383760564038; + // species 113: CH3COCH2O2 + result += + y[113] * + (+1.17690342e+01 + 7.12774140e-03 * T - 1.64273820e-06 * T2 + + 1.92612230e-10 * T3 - 8.98221068e-15 * T4 - 2.34798669e+04 * invT) * + 0.0112271247333558; + } + + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 63: OCHO + result += + y[63] * + (+3.52134520e-01 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + + 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - 2.02253647e+04 * invT) * + 0.0222138303307639; + } else { + // species 63: OCHO + result += + y[63] * + (+5.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + + 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - 2.17698466e+04 * invT) * + 0.0222138303307639; + } + + // species with midpoint at T=1686 kelvin + if (T < 1686) { + // species 65: CH3OCHO + result += + y[65] * + (+2.08839783e+00 + 1.01880024e-02 * T - 2.28259013e-06 * T2 - + 1.82046551e-10 * T3 + 1.12426043e-13 * T4 - 4.41855167e+04 * invT) * + 0.0166522347299008; + } else { + // species 65: CH3OCHO + result += + y[65] * + (+7.69123518e+00 + 5.77515610e-03 * T - 1.42594162e-06 * T2 + + 1.75633265e-10 * T3 - 8.48667104e-15 * T4 - 4.64364769e+04 * invT) * + 0.0166522347299008; + } + + // species with midpoint at T=2035 kelvin + if (T < 2035) { + // species 66: C3H6O1-3 + result += + y[66] * + (-3.75717996e+00 + 2.13185801e-02 * T - 8.56104103e-06 * T2 + + 1.65745302e-09 * T3 - 1.06238665e-13 * T4 - 1.00990375e+04 * invT) * + 0.0172176308539945; + } else { + // species 66: C3H6O1-3 + result += + y[66] * + (+9.23639530e+00 + 7.52573525e-03 * T - 1.87878845e-06 * T2 + + 2.33115864e-10 * T3 - 1.13220488e-14 * T4 - 1.46212029e+04 * invT) * + 0.0172176308539945; + } + + // species with midpoint at T=1422 kelvin + if (T < 1422) { + // species 67: HOCH2O2H + result += + y[67] * + (+8.57166930e-01 + 1.61576566e-02 * T - 8.99763007e-06 * T2 + + 2.79236210e-09 * T3 - 3.62568206e-13 * T4 - 4.00314471e+04 * invT) * + 0.0156152404747033; + } else { + // species 67: HOCH2O2H + result += + y[67] * + (+1.06303827e+01 + 3.57566844e-03 * T - 7.96783433e-07 * T2 + + 9.14431977e-11 * T3 - 4.20399048e-15 * T4 - 4.31079242e+04 * invT) * + 0.0156152404747033; + } + + // species with midpoint at T=1601 kelvin + if (T < 1601) { + // species 69: CH3OCO + result += + y[69] * + (+3.16215406e+00 + 6.90187555e-03 * T - 1.02828703e-07 * T2 - + 1.14107704e-09 * T3 + 2.93819264e-13 * T4 - 2.11640115e+04 * invT) * + 0.0169365219158594; + } else { + // species 69: CH3OCO + result += + y[69] * + (+8.73659803e+00 + 3.71216357e-03 * T - 8.85472597e-07 * T2 + + 1.06257786e-10 * T3 - 5.03649848e-15 * T4 - 2.37525535e+04 * invT) * + 0.0169365219158594; + } + + // species with midpoint at T=1412 kelvin + if (T < 1412) { + // species 71: HOCH2O2 + result += + y[71] * + (+1.85441621e+00 + 1.16831767e-02 * T - 6.27053300e-06 * T2 + + 1.99177379e-09 * T3 - 2.72693236e-13 * T4 - 2.29866196e+04 * invT) * + 0.0158649574819139; + } else { + // species 71: HOCH2O2 + result += + y[71] * + (+8.04545938e+00 + 3.57611686e-03 * T - 7.90018920e-07 * T2 + + 9.00208702e-11 * T3 - 4.11500456e-15 * T4 - 2.49414886e+04 * invT) * + 0.0158649574819139; + } + + // species with midpoint at T=2018 kelvin + if (T < 2018) { + // species 73: CH2OCHO + result += + y[73] * + (+2.22498899e+00 + 9.51198020e-03 * T - 3.18461421e-06 * T2 + + 4.26804960e-10 * T3 + 1.70986942e-15 * T4 - 2.20531823e+04 * invT) * + 0.0169365219158594; + } else { + // species 73: CH2OCHO + result += + y[73] * + (+7.44397265e+00 + 4.40702928e-03 * T - 1.07676539e-06 * T2 + + 1.31730873e-10 * T3 - 6.33613678e-15 * T4 - 2.39555479e+04 * invT) * + 0.0169365219158594; + } + + // species with midpoint at T=1420 kelvin + if (T < 1420) { + // species 75: OCH2O2H + result += + y[75] * + (+9.38230750e-01 + 1.50732865e-02 * T - 8.70177173e-06 * T2 + + 2.73658905e-09 * T3 - 3.56625384e-13 * T4 - 1.38166625e+04 * invT) * + 0.0158649574819139; + } else { + // species 75: OCH2O2H + result += + y[75] * + (+1.05398246e+01 + 2.67145716e-03 * T - 6.06263057e-07 * T2 + + 7.04921562e-11 * T3 - 3.27168696e-15 * T4 - 1.68237489e+04 * invT) * + 0.0158649574819139; + } + + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 77: C3KET21 + result += + y[77] * + (+3.55686367e+00 + 1.78538418e-02 * T - 6.49040180e-06 * T2 + + 1.17673858e-09 * T3 - 7.39507614e-14 * T4 - 3.86710975e+04 * invT) * + 0.0111014898199338; + } else { + // species 77: C3KET21 + result += + y[77] * + (+1.46377776e+01 + 7.20296710e-03 * T - 1.69602694e-06 * T2 + + 2.01769030e-10 * T3 - 9.50591300e-15 * T4 - 4.30657975e+04 * invT) * + 0.0111014898199338; + } + + // species with midpoint at T=1452 kelvin + if (T < 1452) { + // species 78: HOCH2O + result += + y[78] * + (+3.11183145e+00 + 3.76925348e-03 * T + 1.25779123e-06 * T2 - + 1.34686501e-09 * T3 + 2.91231774e-13 * T4 - 2.12471918e+04 * invT) * + 0.0212616673399528; + } else { + // species 78: HOCH2O + result += + y[78] * + (+5.39521515e+00 + 3.71836521e-03 * T - 8.34741180e-07 * T2 + + 9.62199280e-11 * T3 - 4.43557378e-15 * T4 - 2.25557758e+04 * invT) * + 0.0212616673399528; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 87: C2H5O2H + result += + y[87] * + (+2.99702940e-01 + 1.82744210e-02 * T - 8.42696250e-06 * T2 + + 2.29936701e-09 * T3 - 2.82724466e-13 * T4 - 2.18866647e+04 * invT) * + 0.0161113617322936; + } else { + // species 87: C2H5O2H + result += + y[87] * + (+1.09442992e+01 + 6.31357985e-03 * T - 1.47258918e-06 * T2 + + 1.74081838e-10 * T3 - 8.16537922e-15 * T4 - 2.57408634e+04 * invT) * + 0.0161113617322936; + } + + // species with midpoint at T=1674 kelvin + if (T < 1674) { + // species 89: C3H6OH + result += + y[89] * + (+2.04943020e-01 + 1.65428942e-02 * T - 5.46312123e-06 * T2 + + 7.95259795e-10 * T3 - 1.36845858e-14 * T4 - 9.12961720e+03 * invT) * + 0.0169239101001895; + } else { + // species 89: C3H6OH + result += + y[89] * + (+8.31287816e+00 + 8.37896060e-03 * T - 1.91851827e-06 * T2 + + 2.25146090e-10 * T3 - 1.05313367e-14 * T4 - 1.20169635e+04 * invT) * + 0.0169239101001895; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 93: HOC3H6O2 + result += + y[93] * + (+2.06954289e+00 + 2.21552820e-02 * T - 1.06212087e-05 * T2 + + 3.16023217e-09 * T3 - 4.25503802e-13 * T4 - 2.75893676e+04 * invT) * + 0.0109786355751707; + // species 96: C3H5-A + result += + y[96] * + (-1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.93834226e+04 * invT) * + 0.0243468945535997; + // species 105: C2H3OOH + result += + y[105] * + (-7.85236654e-01 + 2.20040217e-02 * T - 1.53312316e-05 * T2 + + 5.92904913e-09 * T3 - 9.42302964e-13 * T4 - 8.50786546e+03 * invT) * + 0.0166522347299008; + } else { + // species 93: HOC3H6O2 + result += + y[93] * + (+1.32691004e+01 + 8.59189125e-03 * T - 1.94473179e-06 * T2 + + 2.25248548e-10 * T3 - 1.04143242e-14 * T4 - 3.14501750e+04 * invT) * + 0.0109786355751707; + // species 96: C3H5-A + result += + y[96] * + (+7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.63576092e+04 * invT) * + 0.0243468945535997; + // species 105: C2H3OOH + result += + y[105] * + (+1.11879394e+01 + 3.77256053e-03 * T - 8.72641583e-07 * T2 + + 1.02593562e-10 * T3 - 4.79394364e-15 * T4 - 1.18702589e+04 * invT) * + 0.0166522347299008; + } + + // species with midpoint at T=1416 kelvin + if (T < 1416) { + // species 95: C2H4O2H + result += + y[95] * + (+2.54721135e+00 + 1.34211424e-02 * T - 6.15354053e-06 * T2 + + 1.67718915e-09 * T3 - 1.99088123e-13 * T4 + 3.23432979e+03 * invT) * + 0.0163773337700622; + } else { + // species 95: C2H4O2H + result += + y[95] * + (+9.41411610e+00 + 5.17677090e-03 * T - 1.13600872e-06 * T2 + + 1.28832050e-10 * T3 - 5.86886484e-15 * T4 + 9.20494999e+02 * invT) * + 0.0163773337700622; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 97: CH3CHCO + result += + y[97] * + (+4.83801190e-01 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + + 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - 1.15276540e+04 * invT) * + 0.0178367579908676; + // species 108: C3H4-P + result += + y[108] * + (+2.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - + 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + 2.14840800e+04 * invT) * + 0.0249594409085237; + // species 111: C3H4-A + result += + y[111] * + (+1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * + 0.0249594409085237; + } else { + // species 97: CH3CHCO + result += + y[97] * + (+9.02191230e+00 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + + 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - 1.42482738e+04 * invT) * + 0.0178367579908676; + // species 108: C3H4-P + result += + y[108] * + (+8.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - + 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + 1.86027700e+04 * invT) * + 0.0249594409085237; + // species 111: C3H4-A + result += + y[111] * + (+8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * + 0.0249594409085237; + } + + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 99: C2H4O1-2 + result += + y[99] * + (-2.44361790e+00 + 1.45918554e-02 * T - 6.56016847e-06 * T2 + + 1.66868144e-09 * T3 - 1.80427868e-13 * T4 - 7.43433507e+03 * invT) * + 0.0226999296302181; + } else { + // species 99: C2H4O1-2 + result += + y[99] * + (+5.99485763e+00 + 5.03862295e-03 * T - 1.15073644e-06 * T2 + + 1.34142804e-10 * T3 - 6.23127086e-15 * T4 - 1.04091344e+04 * invT) * + 0.0226999296302181; + } + + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 101: AC3H5OOH + result += + y[101] * + (+1.43934647e+00 + 2.01035319e-02 * T - 9.84408930e-06 * T2 + + 2.86789000e-09 * T3 - 3.70341022e-13 * T4 - 9.43679906e+03 * invT) * + 0.0134991023096964; + } else { + // species 101: AC3H5OOH + result += + y[101] * + (+1.26837693e+01 + 6.69840245e-03 * T - 1.53844544e-06 * T2 + + 1.79997240e-10 * T3 - 8.38219976e-15 * T4 - 1.33165248e+04 * invT) * + 0.0134991023096964; + } + + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 103: C2H3O1-2 + result += + y[103] * + (-2.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + + 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + 1.52459425e+04 * invT) * + 0.0232315019165989; + } else { + // species 103: C2H3O1-2 + result += + y[103] * + (+5.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + + 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + 1.26442200e+04 * invT) * + 0.0232315019165989; + } + + // species with midpoint at T=1374 kelvin + if (T < 1374) { + // species 107: CH3COCH3 + result += + y[107] * + (+3.07671630e-01 + 1.46010871e-02 * T - 3.96818723e-06 * T2 + + 1.63037522e-10 * T3 + 9.35502406e-14 * T4 - 2.75328269e+04 * invT) * + 0.0172176308539945; + } else { + // species 107: CH3COCH3 + result += + y[107] * + (+8.91421984e+00 + 7.30153545e-03 * T - 1.68695255e-06 * T2 + + 1.98170714e-10 * T3 - 9.25479290e-15 * T4 - 3.11167423e+04 * invT) * + 0.0172176308539945; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[118]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 118; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[118]; // temporary storage + amrex::Real x[118]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 118; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (1.008000 * YOW); + x[1] = y[1] / (2.016000 * YOW); + x[2] = y[2] / (12.011000 * YOW); + x[3] = y[3] / (90.078000 * YOW); + x[4] = y[4] / (38.049000 * YOW); + x[5] = y[5] / (15.999000 * YOW); + x[6] = y[6] / (13.019000 * YOW); + x[7] = y[7] / (73.071000 * YOW); + x[8] = y[8] / (57.072000 * YOW); + x[9] = y[9] / (31.998000 * YOW); + x[10] = y[10] / (30.070000 * YOW); + x[11] = y[11] / (56.064000 * YOW); + x[12] = y[12] / (75.087000 * YOW); + x[13] = y[13] / (17.007000 * YOW); + x[14] = y[14] / (29.062000 * YOW); + x[15] = y[15] / (55.056000 * YOW); + x[16] = y[16] / (75.087000 * YOW); + x[17] = y[17] / (18.015000 * YOW); + x[18] = y[18] / (28.054000 * YOW); + x[19] = y[19] / (58.080000 * YOW); + x[20] = y[20] / (75.087000 * YOW); + x[21] = y[21] / (27.046000 * YOW); + x[22] = y[22] / (57.072000 * YOW); + x[23] = y[23] / (107.085000 * YOW); x[24] = y[24] / (33.006000 * YOW); x[25] = y[25] / (26.038000 * YOW); x[26] = y[26] / (46.069000 * YOW); @@ -43556,1833 +44499,890 @@ productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) const amrex::Real qf = k_f * (sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[31] += qdot; - wdot[81] -= qdot; - } - - { - // reaction 1205: C3H6OOH1-2O2 => C3H51-23OOH - const amrex::Real k_f = 900000000000 * exp(-(14794.5699746588) * invT); - const amrex::Real qf = k_f * (sc[23]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[23] -= qdot; - wdot[81] += qdot; - } - - { - // reaction 1206: C3H51-23OOH => C3H6OOH1-2O2 - const amrex::Real k_f = - 16340000000 * exp((0.02) * logT - (7472.76748720009) * invT); - const amrex::Real qf = k_f * (sc[81]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[23] += qdot; - wdot[81] -= qdot; - } - - { - // reaction 1207: C3H51-23OOH => AC3H5OOH + HO2 - const amrex::Real k_f = - 25600000000000 * exp((-0.49) * logT - (8942.16015134987) * invT); - const amrex::Real qf = k_f * (sc[81]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[81] -= qdot; - wdot[101] += qdot; - } - - { - // reaction 1208: AC3H5OOH + HO2 => C3H51-23OOH - const amrex::Real k_f = - 3180000000 * exp((-1.16) * logT - (6058.72865628882) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[101]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[24] -= qdot; - wdot[81] += qdot; - wdot[101] -= qdot; - } - - { - // reaction 1209: C3H52-13OOH => C3H6OOH1-3O2 - const amrex::Real k_f = - 920300000 * exp((0.26) * logT - (8479.20081880953) * invT); - const amrex::Real qf = k_f * (sc[85]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[27] += qdot; - wdot[85] -= qdot; - } - - { - // reaction 1210: C3H6OOH1-3O2 => C3H52-13OOH - const amrex::Real k_f = 600000000000 * exp(-(13511.3674768567) * invT); - const amrex::Real qf = k_f * (sc[27]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[27] -= qdot; - wdot[85] += qdot; - } - - { - // reaction 1211: C3H52-13OOH => AC3H5OOH + HO2 - const amrex::Real k_f = - 115000000000000 * exp((-0.63) * logT - (8680.48748513141) * invT); - const amrex::Real qf = k_f * (sc[85]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[85] -= qdot; - wdot[101] += qdot; - } - - { - // reaction 1212: AC3H5OOH + HO2 => C3H52-13OOH - const amrex::Real k_f = - 156400 * exp((0.12) * logT - (5132.80999120814) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[101]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[24] -= qdot; - wdot[85] += qdot; - wdot[101] -= qdot; - } - - { - // reaction 1213: C3KET12 => CH3CHO + HCO + OH - const amrex::Real k_f = 9.45e+15 * exp(-(21638.3166296029) * invT); - const amrex::Real qf = k_f * (sc[70]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[13] += qdot; - wdot[32] += qdot; - wdot[47] += qdot; - wdot[70] -= qdot; - } - - { - // reaction 1214: C3KET13 => CH2CHO + CH2O + OH - const amrex::Real k_f = 1e+16 * exp(-(21638.3166296029) * invT); - const amrex::Real qf = k_f * (sc[74]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[13] += qdot; - wdot[40] += qdot; - wdot[43] += qdot; - wdot[74] -= qdot; - } - - { - // reaction 1215: C3KET21 => CH2O + CH3CO + OH - const amrex::Real k_f = 1e+16 * exp(-(21638.3166296029) * invT); - const amrex::Real qf = k_f * (sc[77]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[13] += qdot; - wdot[36] += qdot; - wdot[43] += qdot; - wdot[77] -= qdot; - } - - { - // reaction 1216: AC3H5OOH => C3H5O + OH - const amrex::Real k_f = - 3.88e+19 * exp((-1.46) * logT - (22830.9401275601) * invT); - const amrex::Real qf = k_f * (sc[101]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[13] += qdot; - wdot[101] -= qdot; - } - - { - // reaction 1217: C3H5O + OH => AC3H5OOH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[8] * sc[13]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[13] -= qdot; - wdot[101] += qdot; - } - - { - // reaction 1218: C3H5O => C2H3CHO + H - const amrex::Real k_f = 100000000000000 * exp(-(14643.6049749173) * invT); - const amrex::Real qf = k_f * (sc[8]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[8] -= qdot; - wdot[11] += qdot; - } - - { - // reaction 1219: C2H3CHO + H => C3H5O - const amrex::Real k_f = - 167600000 * exp((-0.16) * logT - (9908.33614969493) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[11]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[8] += qdot; - wdot[11] -= qdot; - } - - { - // reaction 1220: C3H5O => C2H3 + CH2O - const amrex::Real k_f = - 1.464e+20 * exp((-1.97) * logT - (17657.8728030876) * invT); - const amrex::Real qf = k_f * (sc[8]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[21] += qdot; - wdot[43] += qdot; - } - - { - // reaction 1221: C2H3 + CH2O => C3H5O - const amrex::Real k_f = 150000 * exp(-(5334.09665753003) * invT); - const amrex::Real qf = k_f * (sc[21] * sc[43]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[21] -= qdot; - wdot[43] -= qdot; - } - - { - // reaction 1222: C3H5O + O2 => C2H3CHO + HO2 - const amrex::Real k_f = 1000000 * exp(-(3019.29999482832) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[9]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[9] -= qdot; - wdot[11] += qdot; - wdot[24] += qdot; - } - - { - // reaction 1223: C2H3CHO + HO2 => C3H5O + O2 - const amrex::Real k_f = 128800 * exp(-(16102.933305751) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[24]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[9] += qdot; - wdot[11] -= qdot; - wdot[24] -= qdot; - } - - { - // reaction 1224: C2H3OOH => CH2CHO + OH - const amrex::Real k_f = 840000000000000 * exp(-(21638.3166296029) * invT); - const amrex::Real qf = k_f * (sc[105]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[13] += qdot; - wdot[40] += qdot; - wdot[105] -= qdot; - } - - { - // reaction 1225: CH2CHO + OH => C2H3OOH - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[13] * sc[40]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[40] -= qdot; - wdot[105] += qdot; - } - - { - // reaction 1226: C3H6O1-2 => C2H4 + CH2O - const amrex::Real k_f = 600000000000000 * exp(-(30192.9999482832) * invT); - const amrex::Real qf = k_f * (sc[62]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[18] += qdot; - wdot[43] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 1227: C2H4 + CH2O => C3H6O1-2 - const amrex::Real k_f = - 297000 * exp((1) * logT - (15639.9739732107) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[43]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[18] -= qdot; - wdot[43] -= qdot; - wdot[62] += qdot; - } - - { - // reaction 1228: C3H6O1-2 + OH => C2H3 + CH2O + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[13] * sc[62]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[17] += qdot; - wdot[21] += qdot; - wdot[43] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 1229: C3H6O1-2 + H => C2H3 + CH2O + H2 - const amrex::Real k_f = 26.3 * exp((2) * logT - (2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[62]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[21] += qdot; - wdot[43] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 1230: C3H6O1-2 + O => C2H3 + CH2O + OH - const amrex::Real k_f = 84300000 * exp(-(2616.72666218454) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[62]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[13] += qdot; - wdot[21] += qdot; - wdot[43] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 1231: C3H6O1-2 + HO2 => C2H3 + CH2O + H2O2 - const amrex::Real k_f = 10000000 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[62]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[21] += qdot; - wdot[24] -= qdot; - wdot[28] += qdot; - wdot[43] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 1232: C3H6O1-2 + CH3O2 => C2H3 + CH2O + CH3O2H - const amrex::Real k_f = 10000000 * exp(-(9561.11665028967) * invT); - const amrex::Real qf = k_f * (sc[62] * sc[98]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[21] += qdot; - wdot[43] += qdot; - wdot[62] -= qdot; - wdot[94] += qdot; - wdot[98] -= qdot; - } - - { - // reaction 1233: C3H6O1-2 + CH3 => C2H3 + CH2O + CH4 - const amrex::Real k_f = 200000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[62] * sc[106]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[21] += qdot; - wdot[43] += qdot; - wdot[62] -= qdot; - wdot[102] += qdot; - wdot[106] -= qdot; - } - - { - // reaction 1234: C3H6O1-3 => C2H4 + CH2O - const amrex::Real k_f = 600000000000000 * exp(-(30192.9999482832) * invT); - const amrex::Real qf = k_f * (sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[18] += qdot; - wdot[43] += qdot; - wdot[66] -= qdot; - } - - { - // reaction 1235: C2H4 + CH2O => C3H6O1-3 - const amrex::Real k_f = 297000 * exp(-(15639.9739732107) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[43]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[18] -= qdot; - wdot[43] -= qdot; - wdot[66] += qdot; - } - - { - // reaction 1236: C3H6O1-3 + OH => C2H3 + CH2O + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[13] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[17] += qdot; - wdot[21] += qdot; - wdot[43] += qdot; - wdot[66] -= qdot; - } - - { - // reaction 1237: C3H6O1-3 + O => C2H3 + CH2O + OH - const amrex::Real k_f = 84300000 * exp(-(2616.72666218454) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[13] += qdot; - wdot[21] += qdot; - wdot[43] += qdot; - wdot[66] -= qdot; + wdot[31] += qdot; + wdot[81] -= qdot; } { - // reaction 1238: C3H6O1-3 + H => C2H3 + CH2O + H2 - const amrex::Real k_f = 26.3 * exp((2) * logT - (2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[66]); + // reaction 1205: C3H6OOH1-2O2 => C3H51-23OOH + const amrex::Real k_f = 900000000000 * exp(-(14794.5699746588) * invT); + const amrex::Real qf = k_f * (sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[21] += qdot; - wdot[43] += qdot; - wdot[66] -= qdot; + wdot[23] -= qdot; + wdot[81] += qdot; } { - // reaction 1239: C3H6O1-3 + CH3O2 => C2H3 + CH2O + CH3O2H - const amrex::Real k_f = 10000000 * exp(-(9561.11665028967) * invT); - const amrex::Real qf = k_f * (sc[66] * sc[98]); + // reaction 1206: C3H51-23OOH => C3H6OOH1-2O2 + const amrex::Real k_f = + 16340000000 * exp((0.02) * logT - (7472.76748720009) * invT); + const amrex::Real qf = k_f * (sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[21] += qdot; - wdot[43] += qdot; - wdot[66] -= qdot; - wdot[94] += qdot; - wdot[98] -= qdot; + wdot[23] += qdot; + wdot[81] -= qdot; } { - // reaction 1240: C3H6O1-3 + HO2 => C2H3 + CH2O + H2O2 - const amrex::Real k_f = 10000000 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[66]); + // reaction 1207: C3H51-23OOH => AC3H5OOH + HO2 + const amrex::Real k_f = + 25600000000000 * exp((-0.49) * logT - (8942.16015134987) * invT); + const amrex::Real qf = k_f * (sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[21] += qdot; - wdot[24] -= qdot; - wdot[28] += qdot; - wdot[43] += qdot; - wdot[66] -= qdot; + wdot[24] += qdot; + wdot[81] -= qdot; + wdot[101] += qdot; } { - // reaction 1241: C3H6O1-3 + CH3 => C2H3 + CH2O + CH4 - const amrex::Real k_f = 200000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[66] * sc[106]); + // reaction 1208: AC3H5OOH + HO2 => C3H51-23OOH + const amrex::Real k_f = + 3180000000 * exp((-1.16) * logT - (6058.72865628882) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[101]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[21] += qdot; - wdot[43] += qdot; - wdot[66] -= qdot; - wdot[102] += qdot; - wdot[106] -= qdot; + wdot[24] -= qdot; + wdot[81] += qdot; + wdot[101] -= qdot; } { - // reaction 1242: IC3H7O2 => C3H6 + HO2 + // reaction 1209: C3H52-13OOH => C3H6OOH1-3O2 const amrex::Real k_f = - 4680000000 * exp((1.16) * logT - (15534.2984733917) * invT); - const amrex::Real qf = k_f * (sc[50]); + 920300000 * exp((0.26) * logT - (8479.20081880953) * invT); + const amrex::Real qf = k_f * (sc[85]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[50] -= qdot; - wdot[92] += qdot; + wdot[27] += qdot; + wdot[85] -= qdot; } { - // reaction 1243: C3H6 + HO2 => IC3H7O2 - const amrex::Real k_f = - 9.023e-07 * exp((3.28) * logT - (3041.94474478953) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[92]); + // reaction 1210: C3H6OOH1-3O2 => C3H52-13OOH + const amrex::Real k_f = 600000000000 * exp(-(13511.3674768567) * invT); + const amrex::Real qf = k_f * (sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[24] -= qdot; - wdot[50] += qdot; - wdot[92] -= qdot; + wdot[27] -= qdot; + wdot[85] += qdot; } { - // reaction 1244: NC3H7O2 => C3H6 + HO2 + // reaction 1211: C3H52-13OOH => AC3H5OOH + HO2 const amrex::Real k_f = - 37800000 * exp((1.51) * logT - (14915.3419744519) * invT); - const amrex::Real qf = k_f * (sc[46]); + 115000000000000 * exp((-0.63) * logT - (8680.48748513141) * invT); + const amrex::Real qf = k_f * (sc[85]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[24] += qdot; - wdot[46] -= qdot; - wdot[92] += qdot; + wdot[85] -= qdot; + wdot[101] += qdot; } { - // reaction 1245: C3H6 + HO2 => NC3H7O2 + // reaction 1212: AC3H5OOH + HO2 => C3H52-13OOH const amrex::Real k_f = - 8.994e-08 * exp((3.39) * logT - (4808.2352417641) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[92]); + 156400 * exp((0.12) * logT - (5132.80999120814) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[101]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[24] -= qdot; - wdot[46] += qdot; - wdot[92] -= qdot; - } -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 118; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 118; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[118]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 118; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 118; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 118; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[118]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - - // Compute conversion, see Eq 10 - for (int id = 0; id < 118; ++id) { - c[id] = x[id] * PORT; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 118; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[118]; // temporary storage - - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 118; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); - } - - // call productionRate - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 118; ++id) { - wdot[id] *= 1.0e-6; + wdot[85] += qdot; + wdot[101] -= qdot; } -} - -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[118]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 1.008000; // H - XW += x[1] * 2.016000; // H2 - XW += x[2] * 12.011000; // C - XW += x[3] * 90.078000; // CH3COCH2O2H - XW += x[4] * 38.049000; // C3H2 - XW += x[5] * 15.999000; // O - XW += x[6] * 13.019000; // CH - XW += x[7] * 73.071000; // CH3COCH2O - XW += x[8] * 57.072000; // C3H5O - XW += x[9] * 31.998000; // O2 - XW += x[10] * 30.070000; // C2H6 - XW += x[11] * 56.064000; // C2H3CHO - XW += x[12] * 75.087000; // C3H6OOH1-2 - XW += x[13] * 17.007000; // OH - XW += x[14] * 29.062000; // C2H5 - XW += x[15] * 55.056000; // C2H3CO - XW += x[16] * 75.087000; // C3H6OOH1-3 - XW += x[17] * 18.015000; // H2O - XW += x[18] * 28.054000; // C2H4 - XW += x[19] * 58.080000; // C2H5CHO - XW += x[20] * 75.087000; // C3H6OOH2-1 - XW += x[21] * 27.046000; // C2H3 - XW += x[22] * 57.072000; // C2H5CO - XW += x[23] * 107.085000; // C3H6OOH1-2O2 - XW += x[24] * 33.006000; // HO2 - XW += x[25] * 26.038000; // C2H2 - XW += x[26] * 46.069000; // CH3OCH3 - XW += x[27] * 107.085000; // C3H6OOH1-3O2 - XW += x[28] * 34.014000; // H2O2 - XW += x[29] * 25.030000; // C2H - XW += x[30] * 45.061000; // CH3OCH2 - XW += x[31] * 107.085000; // C3H6OOH2-1O2 - XW += x[32] * 44.053000; // CH3CHO - XW += x[33] * 77.059000; // CH3OCH2O2 - XW += x[34] * 75.087000; // C3H6OOH2-2 - XW += x[35] * 28.010000; // CO - XW += x[36] * 43.045000; // CH3CO - XW += x[37] * 77.059000; // CH2OCH2O2H - XW += x[38] * 76.095000; // NC3H7O2H - XW += x[39] * 44.009000; // CO2 - XW += x[40] * 43.045000; // CH2CHO - XW += x[41] * 78.067000; // CH3OCH2O2H - XW += x[42] * 76.095000; // IC3H7O2H - XW += x[43] * 30.026000; // CH2O - XW += x[44] * 42.037000; // CH2CO - XW += x[45] * 61.060000; // CH3OCH2O - XW += x[46] * 75.087000; // NC3H7O2 - XW += x[47] * 29.018000; // HCO - XW += x[48] * 41.029000; // HCCO - XW += x[49] * 109.057000; // O2CH2OCH2O2H - XW += x[50] * 75.087000; // IC3H7O2 - XW += x[51] * 62.024000; // HO2CHO - XW += x[52] * 42.037000; // HCCOH - XW += x[53] * 92.050000; // HO2CH2OCHO - XW += x[54] * 59.088000; // NC3H7O - XW += x[55] * 61.016000; // O2CHO - XW += x[56] * 76.051000; // CH3CO3H - XW += x[57] * 75.043000; // OCH2OCHO - XW += x[58] * 59.088000; // IC3H7O - XW += x[59] * 46.025000; // HOCHO - XW += x[60] * 75.043000; // CH3CO3 - XW += x[61] * 75.043000; // HOCH2OCO - XW += x[62] * 58.080000; // C3H6O1-2 - XW += x[63] * 45.017000; // OCHO - XW += x[64] * 59.044000; // CH3CO2 - XW += x[65] * 60.052000; // CH3OCHO - XW += x[66] * 58.080000; // C3H6O1-3 - XW += x[67] * 64.040000; // HOCH2O2H - XW += x[68] * 46.069000; // C2H5OH - XW += x[69] * 59.044000; // CH3OCO - XW += x[70] * 90.078000; // C3KET12 - XW += x[71] * 63.032000; // HOCH2O2 - XW += x[72] * 45.061000; // C2H5O - XW += x[73] * 59.044000; // CH2OCHO - XW += x[74] * 90.078000; // C3KET13 - XW += x[75] * 63.032000; // OCH2O2H - XW += x[76] * 45.061000; // PC2H4OH - XW += x[77] * 90.078000; // C3KET21 - XW += x[78] * 47.033000; // HOCH2O - XW += x[79] * 45.061000; // SC2H4OH - XW += x[80] * 44.097000; // C3H8 - XW += x[81] * 107.085000; // C3H51-23OOH - XW += x[82] * 32.042000; // CH3OH - XW += x[83] * 77.059000; // O2C2H4OH - XW += x[84] * 43.089000; // IC3H7 - XW += x[85] * 107.085000; // C3H52-13OOH - XW += x[86] * 31.034000; // CH2OH - XW += x[87] * 62.068000; // C2H5O2H - XW += x[88] * 43.089000; // NC3H7 - XW += x[89] * 59.088000; // C3H6OH - XW += x[90] * 31.034000; // CH3O - XW += x[91] * 61.060000; // C2H5O2 - XW += x[92] * 42.081000; // C3H6 - XW += x[93] * 91.086000; // HOC3H6O2 - XW += x[94] * 48.041000; // CH3O2H - XW += x[95] * 61.060000; // C2H4O2H - XW += x[96] * 41.073000; // C3H5-A - XW += x[97] * 56.064000; // CH3CHCO - XW += x[98] * 47.033000; // CH3O2 - XW += x[99] * 44.053000; // C2H4O1-2 - XW += x[100] * 41.073000; // C3H5-S - XW += x[101] * 74.079000; // AC3H5OOH - XW += x[102] * 16.043000; // CH4 - XW += x[103] * 43.045000; // C2H3O1-2 - XW += x[104] * 41.073000; // C3H5-T - XW += x[105] * 60.052000; // C2H3OOH - XW += x[106] * 15.035000; // CH3 - XW += x[107] * 58.080000; // CH3COCH3 - XW += x[108] * 40.065000; // C3H4-P - XW += x[109] * 14.027000; // CH2 - XW += x[110] * 57.072000; // CH3COCH2 - XW += x[111] * 40.065000; // C3H4-A - XW += x[112] * 14.027000; // CH2(S) - XW += x[113] * 89.070000; // CH3COCH2O2 - XW += x[114] * 39.057000; // C3H3 - XW += x[115] * 4.002602; // HE - XW += x[116] * 39.950000; // AR - XW += x[117] * 28.014000; // N2 - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; - // Compute conversion, see Eq 11 - for (int id = 0; id < 118; ++id) { - c[id] = x[id] * ROW; + { + // reaction 1213: C3KET12 => CH3CHO + HCO + OH + const amrex::Real k_f = 9.45e+15 * exp(-(21638.3166296029) * invT); + const amrex::Real qf = k_f * (sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[13] += qdot; + wdot[32] += qdot; + wdot[47] += qdot; + wdot[70] -= qdot; } - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 118; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 1214: C3KET13 => CH2CHO + CH2O + OH + const amrex::Real k_f = 1e+16 * exp(-(21638.3166296029) * invT); + const amrex::Real qf = k_f * (sc[74]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[13] += qdot; + wdot[40] += qdot; + wdot[43] += qdot; + wdot[74] -= qdot; } -} - -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // H - kcharge[1] = 0; // H2 - kcharge[2] = 0; // C - kcharge[3] = 0; // CH3COCH2O2H - kcharge[4] = 0; // C3H2 - kcharge[5] = 0; // O - kcharge[6] = 0; // CH - kcharge[7] = 0; // CH3COCH2O - kcharge[8] = 0; // C3H5O - kcharge[9] = 0; // O2 - kcharge[10] = 0; // C2H6 - kcharge[11] = 0; // C2H3CHO - kcharge[12] = 0; // C3H6OOH1-2 - kcharge[13] = 0; // OH - kcharge[14] = 0; // C2H5 - kcharge[15] = 0; // C2H3CO - kcharge[16] = 0; // C3H6OOH1-3 - kcharge[17] = 0; // H2O - kcharge[18] = 0; // C2H4 - kcharge[19] = 0; // C2H5CHO - kcharge[20] = 0; // C3H6OOH2-1 - kcharge[21] = 0; // C2H3 - kcharge[22] = 0; // C2H5CO - kcharge[23] = 0; // C3H6OOH1-2O2 - kcharge[24] = 0; // HO2 - kcharge[25] = 0; // C2H2 - kcharge[26] = 0; // CH3OCH3 - kcharge[27] = 0; // C3H6OOH1-3O2 - kcharge[28] = 0; // H2O2 - kcharge[29] = 0; // C2H - kcharge[30] = 0; // CH3OCH2 - kcharge[31] = 0; // C3H6OOH2-1O2 - kcharge[32] = 0; // CH3CHO - kcharge[33] = 0; // CH3OCH2O2 - kcharge[34] = 0; // C3H6OOH2-2 - kcharge[35] = 0; // CO - kcharge[36] = 0; // CH3CO - kcharge[37] = 0; // CH2OCH2O2H - kcharge[38] = 0; // NC3H7O2H - kcharge[39] = 0; // CO2 - kcharge[40] = 0; // CH2CHO - kcharge[41] = 0; // CH3OCH2O2H - kcharge[42] = 0; // IC3H7O2H - kcharge[43] = 0; // CH2O - kcharge[44] = 0; // CH2CO - kcharge[45] = 0; // CH3OCH2O - kcharge[46] = 0; // NC3H7O2 - kcharge[47] = 0; // HCO - kcharge[48] = 0; // HCCO - kcharge[49] = 0; // O2CH2OCH2O2H - kcharge[50] = 0; // IC3H7O2 - kcharge[51] = 0; // HO2CHO - kcharge[52] = 0; // HCCOH - kcharge[53] = 0; // HO2CH2OCHO - kcharge[54] = 0; // NC3H7O - kcharge[55] = 0; // O2CHO - kcharge[56] = 0; // CH3CO3H - kcharge[57] = 0; // OCH2OCHO - kcharge[58] = 0; // IC3H7O - kcharge[59] = 0; // HOCHO - kcharge[60] = 0; // CH3CO3 - kcharge[61] = 0; // HOCH2OCO - kcharge[62] = 0; // C3H6O1-2 - kcharge[63] = 0; // OCHO - kcharge[64] = 0; // CH3CO2 - kcharge[65] = 0; // CH3OCHO - kcharge[66] = 0; // C3H6O1-3 - kcharge[67] = 0; // HOCH2O2H - kcharge[68] = 0; // C2H5OH - kcharge[69] = 0; // CH3OCO - kcharge[70] = 0; // C3KET12 - kcharge[71] = 0; // HOCH2O2 - kcharge[72] = 0; // C2H5O - kcharge[73] = 0; // CH2OCHO - kcharge[74] = 0; // C3KET13 - kcharge[75] = 0; // OCH2O2H - kcharge[76] = 0; // PC2H4OH - kcharge[77] = 0; // C3KET21 - kcharge[78] = 0; // HOCH2O - kcharge[79] = 0; // SC2H4OH - kcharge[80] = 0; // C3H8 - kcharge[81] = 0; // C3H51-23OOH - kcharge[82] = 0; // CH3OH - kcharge[83] = 0; // O2C2H4OH - kcharge[84] = 0; // IC3H7 - kcharge[85] = 0; // C3H52-13OOH - kcharge[86] = 0; // CH2OH - kcharge[87] = 0; // C2H5O2H - kcharge[88] = 0; // NC3H7 - kcharge[89] = 0; // C3H6OH - kcharge[90] = 0; // CH3O - kcharge[91] = 0; // C2H5O2 - kcharge[92] = 0; // C3H6 - kcharge[93] = 0; // HOC3H6O2 - kcharge[94] = 0; // CH3O2H - kcharge[95] = 0; // C2H4O2H - kcharge[96] = 0; // C3H5-A - kcharge[97] = 0; // CH3CHCO - kcharge[98] = 0; // CH3O2 - kcharge[99] = 0; // C2H4O1-2 - kcharge[100] = 0; // C3H5-S - kcharge[101] = 0; // AC3H5OOH - kcharge[102] = 0; // CH4 - kcharge[103] = 0; // C2H3O1-2 - kcharge[104] = 0; // C3H5-T - kcharge[105] = 0; // C2H3OOH - kcharge[106] = 0; // CH3 - kcharge[107] = 0; // CH3COCH3 - kcharge[108] = 0; // C3H4-P - kcharge[109] = 0; // CH2 - kcharge[110] = 0; // CH3COCH2 - kcharge[111] = 0; // C3H4-A - kcharge[112] = 0; // CH2(S) - kcharge[113] = 0; // CH3COCH2O2 - kcharge[114] = 0; // C3H3 - kcharge[115] = 0; // HE - kcharge[116] = 0; // AR - kcharge[117] = 0; // N2 -} -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ + { + // reaction 1215: C3KET21 => CH2O + CH3CO + OH + const amrex::Real k_f = 1e+16 * exp(-(21638.3166296029) * invT); + const amrex::Real qf = k_f * (sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[13] += qdot; + wdot[36] += qdot; + wdot[43] += qdot; + wdot[77] -= qdot; + } - int kchrg[118]; - CKCHRG(kchrg); + { + // reaction 1216: AC3H5OOH => C3H5O + OH + const amrex::Real k_f = + 3.88e+19 * exp((-1.46) * logT - (22830.9401275601) * invT); + const amrex::Real qf = k_f * (sc[101]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] += qdot; + wdot[13] += qdot; + wdot[101] -= qdot; + } - for (int id = 0; id < 118; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); + { + // reaction 1217: C3H5O + OH => AC3H5OOH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[8] * sc[13]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[13] -= qdot; + wdot[101] += qdot; } -} -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; + { + // reaction 1218: C3H5O => C2H3CHO + H + const amrex::Real k_f = 100000000000000 * exp(-(14643.6049749173) * invT); + const amrex::Real qf = k_f * (sc[8]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[8] -= qdot; + wdot[11] += qdot; + } - // species with no change at a midpoint T - // species 0: H - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 116: AR - species[116] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + { + // reaction 1219: C2H3CHO + H => C3H5O + const amrex::Real k_f = + 167600000 * exp((-0.16) * logT - (9908.33614969493) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[11]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[8] += qdot; + wdot[11] -= qdot; + } - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: H2 - species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + - 1.65394880e-12 * T3; - // species 2: C - species[2] = +8.08577700e-05 - 5.39539400e-07 * T + 9.12218700e-10 * T2 - - 4.42660800e-13 * T3; - // species 4: C3H2 - species[4] = +2.48257200e-02 - 9.18327400e-05 * T + 1.28040570e-07 * T2 - - 5.92860800e-11 * T3; - // species 5: O - species[5] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + - 1.55627840e-12 * T3; - // species 6: CH - species[6] = +2.07287600e-03 - 1.02688620e-05 * T + 1.72016700e-08 * T2 - - 7.82213200e-12 * T3; - // species 9: O2 - species[9] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - - 3.50742160e-12 * T3; - // species 14: C2H5 - species[14] = +8.71913300e-03 + 8.83967800e-06 * T + 2.80161090e-09 * T2 - - 1.57110920e-11 * T3; - // species 17: H2O - species[17] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - - 1.00263520e-11 * T3; - // species 18: C2H4 - species[18] = +2.79616300e-02 - 6.77735400e-05 * T + 8.35545600e-08 * T2 - - 3.89515160e-11 * T3; - // species 21: C2H3 - species[21] = +7.37147600e-03 + 4.21974600e-06 * T - 3.96492600e-09 * T2 - - 4.73913600e-12 * T3; - // species 24: HO2 - species[24] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 25: C2H2 - species[25] = +1.51904500e-02 - 3.23263800e-05 * T + 2.72369760e-08 * T2 - - 7.65098400e-12 * T3; - // species 28: H2O2 - species[28] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + - 9.88606000e-12 * T3; - // species 29: C2H - species[29] = +8.04844600e-03 - 1.84886200e-05 * T + 1.95757770e-08 * T2 - - 7.75832000e-12 * T3; - // species 32: CH3CHO - species[32] = +1.33699100e-02 + 9.34390600e-06 * T - 3.38442000e-08 * T2 + - 1.70542640e-11 * T3; - // species 35: CO - species[35] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - - 9.89980400e-12 * T3; - // species 36: CH3CO - species[36] = +9.77822000e-03 + 9.04289600e-06 * T - 2.70283860e-08 * T2 + - 1.27748720e-11 * T3; - // species 39: CO2 - species[39] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - - 8.46912000e-12 * T3; - // species 40: CH2CHO - species[40] = +1.07385700e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + - 1.14695400e-11 * T3; - // species 43: CH2O - species[43] = +1.26314400e-02 - 3.77633600e-05 * T + 6.15009300e-08 * T2 - - 3.36529480e-11 * T3; - // species 44: CH2CO - species[44] = +1.21187100e-02 - 4.69009200e-06 * T - 1.94000550e-08 * T2 + - 1.56225960e-11 * T3; - // species 47: HCO - species[47] = +6.19914700e-03 - 1.92461680e-05 * T + 3.26947500e-08 * T2 - - 1.82995400e-11 * T3; - // species 48: HCCO - species[48] = +4.45347800e-03 + 4.53656600e-07 * T - 4.44628500e-09 * T2 + - 9.00296800e-13 * T3; - // species 52: HCCOH - species[52] = +9.70107500e-03 - 6.23861800e-07 * T - 1.66131960e-08 * T2 + - 9.86292800e-12 * T3; - // species 82: CH3OH - species[82] = +7.34150800e-03 + 1.43401020e-05 * T - 2.63795820e-08 * T2 + - 9.56228000e-12 * T3; - // species 86: CH2OH - species[86] = +1.00152700e-02 - 1.05708720e-06 * T - 1.54156200e-08 * T2 + - 8.98416400e-12 * T3; - // species 90: CH3O - species[90] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + - 8.30244400e-12 * T3; - // species 102: CH4 - species[102] = +1.74766800e-02 - 5.56681800e-05 * T + 9.14912400e-08 * T2 - - 4.89572400e-11 * T3; - // species 106: CH3 - species[106] = +1.11241000e-02 - 3.36044000e-05 * T + 4.86548700e-08 * T2 - - 2.34598120e-11 * T3; - // species 109: CH2 - species[109] = +1.15981900e-03 + 4.97917000e-07 * T + 2.64025080e-09 * T2 - - 2.93297400e-12 * T3; - // species 112: CH2(S) - species[112] = -1.69908900e-04 + 2.05073800e-06 * T + 7.47765300e-09 * T2 - - 7.92506400e-12 * T3; - // species 114: C3H3 - species[114] = +1.10802800e-02 + 5.58664600e-07 * T - 1.64376360e-08 * T2 + - 7.79851600e-12 * T3; - // species 115: HE - species[115] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 117: N2 - species[117] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - } else { - // species 1: H2 - species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + - 6.33100800e-15 * T3; - // species 2: C - species[2] = -1.78708100e-04 + 1.81740820e-07 * T - 3.44979900e-11 * T2 + - 1.32433760e-15 * T3; - // species 4: C3H2 - species[4] = +2.74874900e-03 - 8.74188600e-07 * T - 1.93667970e-10 * T2 + - 6.65554800e-14 * T3; - // species 5: O - species[5] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - - 1.74722080e-15 * T3; - // species 6: CH - species[6] = +2.34038100e-03 - 1.41164020e-06 * T + 2.70227460e-10 * T2 - - 1.54201600e-14 * T3; - // species 9: O2 - species[9] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - - 4.54574000e-15 * T3; - // species 14: C2H5 - species[14] = +6.48407700e-03 - 1.28561300e-06 * T - 7.04363700e-10 * T2 + - 1.55235080e-13 * T3; - // species 17: H2O - species[17] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - - 2.55664720e-14 * T3; - // species 18: C2H4 - species[18] = +1.14851800e-02 - 8.83677000e-06 * T + 2.35338030e-09 * T2 - - 2.10673920e-13 * T3; - // species 21: C2H3 - species[21] = +4.01774600e-03 - 7.93348000e-07 * T - 4.32380100e-10 * T2 + - 9.51457600e-14 * T3; - // species 24: HO2 - species[24] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 25: C2H2 - species[25] = +5.37603900e-03 - 3.82563400e-06 * T + 9.85913700e-10 * T2 - - 8.62684000e-14 * T3; - // species 28: H2O2 - species[28] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - - 5.72661600e-14 * T3; - // species 29: C2H - species[29] = +3.14312300e-03 - 2.53448600e-06 * T + 8.77308900e-10 * T2 - - 1.08652800e-13 * T3; - // species 32: CH3CHO - species[32] = +1.07942400e-02 - 7.29106000e-06 * T + 1.62387360e-09 * T2 - - 1.15873760e-13 * T3; - // species 35: CO - species[35] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - - 2.76438080e-14 * T3; - // species 36: CH3CO - species[36] = +8.44988600e-03 - 5.70829400e-06 * T + 1.27151280e-09 * T2 - - 9.07361600e-14 * T3; - // species 39: CO2 - species[39] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - - 6.67613200e-14 * T3; - // species 40: CH2CHO - species[40] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - - 8.70406800e-14 * T3; - // species 43: CH2O - species[43] = +6.68132100e-03 - 5.25791000e-06 * T + 1.42114590e-09 * T2 - - 1.28500680e-13 * T3; - // species 44: CH2CO - species[44] = +5.80484000e-03 - 3.84190800e-06 * T + 8.38345500e-10 * T2 - - 5.83547200e-14 * T3; - // species 47: HCO - species[47] = +3.34557300e-03 - 2.67001200e-06 * T + 7.41171900e-10 * T2 - - 6.85540400e-14 * T3; - // species 48: HCCO - species[48] = +2.00040000e-03 - 4.05521400e-07 * T - 3.12339600e-10 * T2 + - 7.86066000e-14 * T3; - // species 52: HCCOH - species[52] = +3.33641600e-03 - 6.04941000e-07 * T - 5.34331800e-10 * T2 + - 1.29806720e-13 * T3; - // species 82: CH3OH - species[82] = +9.37659300e-03 - 6.10050800e-06 * T + 1.30763790e-09 * T2 - - 8.89889200e-14 * T3; - // species 86: CH2OH - species[86] = +3.60827100e-03 - 6.40309400e-07 * T - 5.81625000e-10 * T2 + - 1.40388200e-13 * T3; - // species 90: CH3O - species[90] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - - 8.45046400e-14 * T3; - // species 102: CH4 - species[102] = +1.02372400e-02 - 7.75025800e-06 * T + 2.03567550e-09 * T2 - - 1.80136920e-13 * T3; - // species 106: CH3 - species[106] = +6.13797400e-03 - 4.46069000e-06 * T + 1.13554830e-09 * T2 - - 9.80863600e-14 * T3; - // species 109: CH2 - species[109] = +1.93305700e-03 - 3.37403200e-07 * T - 3.02969700e-10 * T2 + - 7.23302400e-14 * T3; - // species 112: CH2(S) - species[112] = +2.06678800e-03 - 3.82823200e-07 * T - 3.31401900e-10 * T2 + - 8.08540000e-14 * T3; - // species 114: C3H3 - species[114] = +4.35719500e-03 - 8.21813400e-07 * T - 7.10616900e-10 * T2 + - 1.75060800e-13 * T3; - // species 115: HE - species[115] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 117: N2 - species[117] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; + { + // reaction 1220: C3H5O => C2H3 + CH2O + const amrex::Real k_f = + 1.464e+20 * exp((-1.97) * logT - (17657.8728030876) * invT); + const amrex::Real qf = k_f * (sc[8]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[21] += qdot; + wdot[43] += qdot; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 3: CH3COCH2O2H - species[3] = +3.60474432e-02 - 4.43439866e-05 * T + 2.09489062e-08 * T2 - - 3.68507704e-12 * T3; - } else { - // species 3: CH3COCH2O2H - species[3] = +1.44114651e-02 - 1.00258002e-05 * T + 2.36121369e-09 * T2 - - 1.84090314e-13 * T3; + { + // reaction 1221: C2H3 + CH2O => C3H5O + const amrex::Real k_f = 150000 * exp(-(5334.09665753003) * invT); + const amrex::Real qf = k_f * (sc[21] * sc[43]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] += qdot; + wdot[21] -= qdot; + wdot[43] -= qdot; } - // species with midpoint at T=1370 kelvin - if (T < 1370) { - // species 7: CH3COCH2O - species[7] = +2.63943697e-02 - 2.19592972e-05 * T + 2.57455591e-09 * T2 + - 1.35789836e-12 * T3; - } else { - // species 7: CH3COCH2O - species[7] = +1.32124342e-02 - 9.13160990e-06 * T + 2.14169261e-09 * T2 - - 1.66512419e-13 * T3; + { + // reaction 1222: C3H5O + O2 => C2H3CHO + HO2 + const amrex::Real k_f = 1000000 * exp(-(3019.29999482832) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[9]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[9] -= qdot; + wdot[11] += qdot; + wdot[24] += qdot; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 8: C3H5O - species[8] = +3.05579837e-02 - 3.61260552e-05 * T + 1.45845010e-08 * T2 - - 1.67941825e-12 * T3; - } else { - // species 8: C3H5O - species[8] = +1.14983720e-02 - 7.69291318e-06 * T + 1.76673104e-09 * T2 - - 1.35423169e-13 * T3; + { + // reaction 1223: C2H3CHO + HO2 => C3H5O + O2 + const amrex::Real k_f = 128800 * exp(-(16102.933305751) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[24]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] += qdot; + wdot[9] += qdot; + wdot[11] -= qdot; + wdot[24] -= qdot; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 10: C2H6 - species[10] = +2.40764754e-02 - 2.23786944e-05 * T + 6.25022703e-09 * T2 - - 2.11947446e-13 * T3; - // species 16: C3H6OOH1-3 - species[16] = +4.40156051e-02 - 6.15716924e-05 * T + 3.39644586e-08 * T2 - - 7.01292736e-12 * T3; - // species 46: NC3H7O2 - species[46] = +3.96164986e-02 - 4.98983198e-05 * T + 2.57835090e-08 * T2 - - 5.24961320e-12 * T3; - } else { - // species 10: C2H6 - species[10] = +1.29236361e-02 - 8.85054392e-06 * T + 2.06217518e-09 * T2 - - 1.59560693e-13 * T3; - // species 16: C3H6OOH1-3 - species[16] = +1.49941200e-02 - 1.04811301e-05 * T + 2.47638813e-09 * T2 - - 1.93503581e-13 * T3; - // species 46: NC3H7O2 - species[46] = +1.69910726e-02 - 1.17773375e-05 * T + 2.76658619e-09 * T2 - - 2.15292270e-13 * T3; + { + // reaction 1224: C2H3OOH => CH2CHO + OH + const amrex::Real k_f = 840000000000000 * exp(-(21638.3166296029) * invT); + const amrex::Real qf = k_f * (sc[105]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[13] += qdot; + wdot[40] += qdot; + wdot[105] -= qdot; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 11: C2H3CHO - species[11] = +3.54321417e-02 - 5.89872648e-05 * T + 3.84300372e-08 * T2 - - 9.04576432e-12 * T3; - // species 37: CH2OCH2O2H - species[37] = +4.24128290e-02 - 7.46812772e-05 * T + 4.99917999e-08 * T2 - - 1.18577325e-11 * T3; - } else { - // species 11: C2H3CHO - species[11] = +9.48963321e-03 - 6.58621058e-06 * T + 1.54883761e-09 * T2 - - 1.20634916e-13 * T3; - // species 37: CH2OCH2O2H - species[37] = +9.23718883e-03 - 6.38255010e-06 * T + 1.49734403e-09 * T2 - - 1.16464995e-13 * T3; + { + // reaction 1225: CH2CHO + OH => C2H3OOH + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[13] * sc[40]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[40] -= qdot; + wdot[105] += qdot; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 12: C3H6OOH1-2 - species[12] = +3.74166999e-02 - 4.72116126e-05 * T + 2.33979258e-08 * T2 - - 4.24170248e-12 * T3; - // species 15: C2H3CO - species[15] = +3.15273972e-02 - 6.00437870e-05 * T + 4.44501336e-08 * T2 - - 1.15188612e-11 * T3; - // species 49: O2CH2OCH2O2H - species[49] = +5.83226232e-02 - 1.10651956e-04 * T + 7.79431620e-08 * T2 - - 1.90856402e-11 * T3; - } else { - // species 12: C3H6OOH1-2 - species[12] = +1.58889526e-02 - 1.06548421e-05 * T + 2.44745637e-09 * T2 - - 1.87489300e-13 * T3; - // species 15: C2H3CO - species[15] = +7.91296900e-03 - 5.34396560e-06 * T + 1.23334629e-09 * T2 - - 9.47915924e-14 * T3; - // species 49: O2CH2OCH2O2H - species[49] = +1.04394841e-02 - 7.21165878e-06 * T + 1.69137853e-09 * T2 - - 1.31522886e-13 * T3; + { + // reaction 1226: C3H6O1-2 => C2H4 + CH2O + const amrex::Real k_f = 600000000000000 * exp(-(30192.9999482832) * invT); + const amrex::Real qf = k_f * (sc[62]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[18] += qdot; + wdot[43] += qdot; + wdot[62] -= qdot; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 13: OH - species[13] = +3.19255801e-04 - 6.16585434e-07 * T + 1.09322248e-09 * T2 - - 4.00781916e-13 * T3; - } else { - // species 13: OH - species[13] = +1.02994334e-03 - 4.65332954e-07 * T + 5.81252112e-11 * T2 - - 1.26303939e-15 * T3; + { + // reaction 1227: C2H4 + CH2O => C3H6O1-2 + const amrex::Real k_f = + 297000 * exp((1) * logT - (15639.9739732107) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[43]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[18] -= qdot; + wdot[43] -= qdot; + wdot[62] += qdot; } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 19: C2H5CHO - species[19] = +2.95501264e-02 - 3.04892504e-05 * T + 1.04851184e-08 * T2 - - 9.55586508e-13 * T3; - // species 51: HO2CHO - species[51] = +2.19706380e-02 - 3.37411092e-05 * T + 1.87683658e-08 * T2 - - 3.64658337e-12 * T3; - } else { - // species 19: C2H5CHO - species[19] = +1.39641989e-02 - 9.52496002e-06 * T + 2.21431712e-09 * T2 - - 1.71103801e-13 * T3; - // species 51: HO2CHO - species[51] = +4.64663708e-03 - 3.34461044e-06 * T + 8.05873239e-10 * T2 - - 6.38380928e-14 * T3; + { + // reaction 1228: C3H6O1-2 + OH => C2H3 + CH2O + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[13] * sc[62]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[17] += qdot; + wdot[21] += qdot; + wdot[43] += qdot; + wdot[62] -= qdot; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 20: C3H6OOH2-1 - species[20] = +4.69220394e-02 - 7.80561662e-05 * T + 5.17144359e-08 * T2 - - 1.23187592e-11 * T3; - // species 34: C3H6OOH2-2 - species[34] = +4.69220394e-02 - 7.80561662e-05 * T + 5.17144359e-08 * T2 - - 1.23187592e-11 * T3; - } else { - // species 20: C3H6OOH2-1 - species[20] = +1.43382450e-02 - 9.56008954e-06 * T + 2.18739940e-09 * T2 - - 1.67104789e-13 * T3; - // species 34: C3H6OOH2-2 - species[34] = +1.43382450e-02 - 9.56008954e-06 * T + 2.18739940e-09 * T2 - - 1.67104789e-13 * T3; + { + // reaction 1229: C3H6O1-2 + H => C2H3 + CH2O + H2 + const amrex::Real k_f = 26.3 * exp((2) * logT - (2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[62]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[21] += qdot; + wdot[43] += qdot; + wdot[62] -= qdot; } - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 22: C2H5CO - species[22] = +2.47427911e-02 - 2.42444006e-05 * T + 7.04103144e-09 * T2 - - 2.10737335e-13 * T3; - // species 84: IC3H7 - species[84] = +2.41491224e-02 - 9.62949458e-06 * T - 9.76617618e-09 * T2 + - 5.00285968e-12 * T3; - } else { - // species 22: C2H5CO - species[22] = +1.17515676e-02 - 8.01229846e-06 * T + 1.86255185e-09 * T2 - - 1.43934090e-13 * T3; - // species 84: IC3H7 - species[84] = +1.58491369e-02 - 1.08607400e-05 * T + 2.53188601e-09 * T2 - - 1.95988663e-13 * T3; + { + // reaction 1230: C3H6O1-2 + O => C2H3 + CH2O + OH + const amrex::Real k_f = 84300000 * exp(-(2616.72666218454) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[62]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[13] += qdot; + wdot[21] += qdot; + wdot[43] += qdot; + wdot[62] -= qdot; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 23: C3H6OOH1-2O2 - species[23] = +5.74638149e-02 - 9.44381734e-05 * T + 6.16774671e-08 * T2 - - 1.47514955e-11 * T3; - // species 31: C3H6OOH2-1O2 - species[31] = +5.74638149e-02 - 9.44381734e-05 * T + 6.16774671e-08 * T2 - - 1.47514955e-11 * T3; - // species 81: C3H51-23OOH - species[81] = +6.13504487e-02 - 1.04641078e-04 * T + 6.84624087e-08 * T2 - - 1.60892603e-11 * T3; - // species 88: NC3H7 - species[88] = +3.17745383e-02 - 3.38841502e-05 * T + 1.28166870e-08 * T2 - - 1.55242428e-12 * T3; - } else { - // species 23: C3H6OOH1-2O2 - species[23] = +1.59857013e-02 - 1.12261276e-05 * T + 2.66064148e-09 * T2 - - 2.08350816e-13 * T3; - // species 31: C3H6OOH2-1O2 - species[31] = +1.59857013e-02 - 1.12261276e-05 * T + 2.66064148e-09 * T2 - - 2.08350816e-13 * T3; - // species 81: C3H51-23OOH - species[81] = +1.39519596e-02 - 9.89078444e-06 * T + 2.35914417e-09 * T2 - - 1.85570226e-13 * T3; - // species 88: NC3H7 - species[88] = +1.51926066e-02 - 1.03964340e-05 * T + 2.42129909e-09 * T2 - - 1.87297884e-13 * T3; + { + // reaction 1231: C3H6O1-2 + HO2 => C2H3 + CH2O + H2O2 + const amrex::Real k_f = 10000000 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[62]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[21] += qdot; + wdot[24] -= qdot; + wdot[28] += qdot; + wdot[43] += qdot; + wdot[62] -= qdot; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 26: CH3OCH3 - species[26] = +2.39914228e-02 - 1.73782100e-05 * T - 2.90050729e-10 * T2 + - 1.95727744e-12 * T3; - // species 55: O2CHO - species[55] = +1.06002279e-02 - 1.05142670e-05 * T + 3.05150178e-09 * T2 - - 1.14995041e-13 * T3; - } else { - // species 26: CH3OCH3 - species[26] = +1.32135539e-02 - 9.06528724e-06 * T + 2.11594952e-09 * T2 - - 1.63973313e-13 * T3; - // species 55: O2CHO - species[55] = +4.63312951e-03 - 3.27387990e-06 * T + 7.79120079e-10 * T2 - - 6.11858796e-14 * T3; + { + // reaction 1232: C3H6O1-2 + CH3O2 => C2H3 + CH2O + CH3O2H + const amrex::Real k_f = 10000000 * exp(-(9561.11665028967) * invT); + const amrex::Real qf = k_f * (sc[62] * sc[98]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[21] += qdot; + wdot[43] += qdot; + wdot[62] -= qdot; + wdot[94] += qdot; + wdot[98] -= qdot; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 27: C3H6OOH1-3O2 - species[27] = +5.33542571e-02 - 8.16661222e-05 * T + 5.02626660e-08 * T2 - - 1.15715330e-11 * T3; - // species 91: C2H5O2 - species[91] = +2.76942578e-02 - 3.41608212e-05 * T + 1.76385563e-08 * T2 - - 3.68359628e-12 * T3; - // species 104: C3H5-T - species[104] = +2.03826623e-02 - 1.58282767e-05 * T + 1.43071856e-09 * T2 + - 1.08159414e-12 * T3; - } else { - // species 27: C3H6OOH1-3O2 - species[27] = +1.65328553e-02 - 1.16268725e-05 * T + 2.75819082e-09 * T2 - - 2.16128281e-13 * T3; - // species 91: C2H5O2 - species[91] = +1.24472545e-02 - 8.64323152e-06 * T + 2.03274910e-09 * T2 - - 1.58313827e-13 * T3; - // species 104: C3H5-T - species[104] = +1.17510061e-02 - 8.00042566e-06 * T + 1.85684219e-09 * T2 - - 1.43286007e-13 * T3; + { + // reaction 1233: C3H6O1-2 + CH3 => C2H3 + CH2O + CH4 + const amrex::Real k_f = 200000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[62] * sc[106]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[21] += qdot; + wdot[43] += qdot; + wdot[62] -= qdot; + wdot[102] += qdot; + wdot[106] -= qdot; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 30: CH3OCH2 - species[30] = +2.03364659e-02 - 1.91942468e-05 * T + 6.22435575e-09 * T2 - - 6.85373448e-13 * T3; - // species 59: HOCHO - species[59] = +1.63363016e-02 - 2.12514842e-05 * T + 9.96398931e-09 * T2 - - 1.60870441e-12 * T3; - } else { - // species 30: CH3OCH2 - species[30] = +1.10086181e-02 - 7.64704554e-06 * T + 1.79891161e-09 * T2 - - 1.40127005e-13 * T3; - // species 59: HOCHO - species[59] = +5.14289368e-03 - 3.64477026e-06 * T + 8.69157489e-10 * T2 - - 6.83568796e-14 * T3; + { + // reaction 1234: C3H6O1-3 => C2H4 + CH2O + const amrex::Real k_f = 600000000000000 * exp(-(30192.9999482832) * invT); + const amrex::Real qf = k_f * (sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[18] += qdot; + wdot[43] += qdot; + wdot[66] -= qdot; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 33: CH3OCH2O2 - species[33] = +3.68877454e-02 - 5.65123110e-05 * T + 3.47191599e-08 * T2 - - 7.88521880e-12 * T3; - // species 42: IC3H7O2H - species[42] = +5.32111228e-02 - 8.10313784e-05 * T + 4.90040139e-08 * T2 - - 1.09500493e-11 * T3; - // species 72: C2H5O - species[72] = +2.71774434e-02 - 3.31818020e-05 * T + 1.54561260e-08 * T2 - - 2.59398766e-12 * T3; - } else { - // species 33: CH3OCH2O2 - species[33] = +1.18705986e-02 - 8.15813064e-06 * T + 1.90593243e-09 * T2 - - 1.47771147e-13 * T3; - // species 42: IC3H7O2H - species[42] = +1.65924516e-02 - 1.15450187e-05 * T + 2.71935921e-09 * T2 - - 2.12033644e-13 * T3; - // species 72: C2H5O - species[72] = +1.13072907e-02 - 7.68842842e-06 * T + 1.78324232e-09 * T2 - - 1.37557815e-13 * T3; + { + // reaction 1235: C2H4 + CH2O => C3H6O1-3 + const amrex::Real k_f = 297000 * exp(-(15639.9739732107) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[43]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[18] -= qdot; + wdot[43] -= qdot; + wdot[66] += qdot; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 38: NC3H7O2H - species[38] = +4.84919904e-02 - 6.63602914e-05 * T + 3.57924834e-08 * T2 - - 7.23621488e-12 * T3; - // species 98: CH3O2 - species[98] = +1.00873599e-02 - 6.43012368e-06 * T + 6.28227801e-10 * T2 + - 1.67335641e-13 * T3; - } else { - // species 38: NC3H7O2H - species[38] = +1.71714707e-02 - 1.19699776e-05 * T + 2.82289324e-09 * T2 - - 2.20291352e-13 * T3; - // species 98: CH3O2 - species[98] = +7.90728626e-03 - 5.36492468e-06 * T + 1.24167401e-09 * T2 - - 9.56029320e-14 * T3; + { + // reaction 1236: C3H6O1-3 + OH => C2H3 + CH2O + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[13] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[17] += qdot; + wdot[21] += qdot; + wdot[43] += qdot; + wdot[66] -= qdot; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 41: CH3OCH2O2H - species[41] = +4.59060764e-02 - 7.32504840e-05 * T + 4.47956910e-08 * T2 - - 9.84229780e-12 * T3; - // species 79: SC2H4OH - species[79] = +2.45693145e-02 - 3.26150798e-05 * T + 1.83684708e-08 * T2 - - 4.03137452e-12 * T3; - // species 83: O2C2H4OH - species[83] = +2.72240632e-02 - 3.21648860e-05 * T + 1.55110022e-08 * T2 - - 2.92644067e-12 * T3; - } else { - // species 41: CH3OCH2O2H - species[41] = +1.19465829e-02 - 8.25492718e-06 * T + 1.93626777e-09 * T2 - - 1.50571176e-13 * T3; - // species 79: SC2H4OH - species[79] = +1.08808198e-02 - 7.37388254e-06 * T + 1.70580408e-09 * T2 - - 1.31315580e-13 * T3; - // species 83: O2C2H4OH - species[83] = +1.30957787e-02 - 8.90740176e-06 * T + 2.06564621e-09 * T2 - - 1.59292045e-13 * T3; + { + // reaction 1237: C3H6O1-3 + O => C2H3 + CH2O + OH + const amrex::Real k_f = 84300000 * exp(-(2616.72666218454) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[13] += qdot; + wdot[21] += qdot; + wdot[43] += qdot; + wdot[66] -= qdot; } - // species with midpoint at T=2012 kelvin - if (T < 2012) { - // species 45: CH3OCH2O - species[45] = +2.22146359e-02 - 1.55711268e-05 * T - 7.24452474e-10 * T2 + - 1.80765798e-12 * T3; - } else { - // species 45: CH3OCH2O - species[45] = +1.35772195e-02 - 9.69323204e-06 * T + 2.33329858e-09 * T2 - - 1.85053450e-13 * T3; + { + // reaction 1238: C3H6O1-3 + H => C2H3 + CH2O + H2 + const amrex::Real k_f = 26.3 * exp((2) * logT - (2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[21] += qdot; + wdot[43] += qdot; + wdot[66] -= qdot; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 50: IC3H7O2 - species[50] = +4.43081205e-02 - 6.44828912e-05 * T + 3.89061408e-08 * T2 - - 8.93482276e-12 * T3; - // species 70: C3KET12 - species[70] = +5.27396706e-02 - 8.63611548e-05 * T + 5.44854876e-08 * T2 - - 1.24214227e-11 * T3; - // species 92: C3H6 - species[92] = +2.89107662e-02 - 3.09773616e-05 * T + 1.16644263e-08 * T2 - - 1.35156141e-12 * T3; - } else { - // species 50: IC3H7O2 - species[50] = +1.64082190e-02 - 1.13486412e-05 * T + 2.66200902e-09 * T2 - - 2.06944614e-13 * T3; - // species 70: C3KET12 - species[70] = +1.31013491e-02 - 9.23898816e-06 * T + 2.19597399e-09 * T2 - - 1.72315472e-13 * T3; - // species 92: C3H6 - species[92] = +1.37023634e-02 - 9.32499466e-06 * T + 2.16376321e-09 * T2 - - 1.66948050e-13 * T3; + { + // reaction 1239: C3H6O1-3 + CH3O2 => C2H3 + CH2O + CH3O2H + const amrex::Real k_f = 10000000 * exp(-(9561.11665028967) * invT); + const amrex::Real qf = k_f * (sc[66] * sc[98]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[21] += qdot; + wdot[43] += qdot; + wdot[66] -= qdot; + wdot[94] += qdot; + wdot[98] -= qdot; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 53: HO2CH2OCHO - species[53] = +4.02952392e-02 - 6.60218592e-05 * T + 4.03080351e-08 * T2 - - 8.74406320e-12 * T3; - // species 80: C3H8 - species[80] = +3.63870253e-02 - 3.90099246e-05 * T + 1.48770127e-08 * T2 - - 1.82367915e-12 * T3; - } else { - // species 53: HO2CH2OCHO - species[53] = +8.52683511e-03 - 6.08227000e-06 * T + 1.45679072e-09 * T2 - - 1.14926534e-13 * T3; - // species 80: C3H8 - species[80] = +1.73199401e-02 - 1.18401262e-05 * T + 2.75564934e-09 * T2 - - 2.13060036e-13 * T3; + { + // reaction 1240: C3H6O1-3 + HO2 => C2H3 + CH2O + H2O2 + const amrex::Real k_f = 10000000 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[21] += qdot; + wdot[24] -= qdot; + wdot[28] += qdot; + wdot[43] += qdot; + wdot[66] -= qdot; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 54: NC3H7O - species[54] = +3.93075560e-02 - 4.96138710e-05 * T + 2.42125072e-08 * T2 - - 4.31993160e-12 * T3; - // species 94: CH3O2H - species[94] = +1.90129767e-02 - 2.26772574e-05 * T + 1.02091996e-08 * T2 - - 1.64732089e-12 * T3; - // species 100: C3H5-S - species[100] = +2.53107914e-02 - 3.03060878e-05 * T + 1.42303670e-08 * T2 - - 2.49866434e-12 * T3; - } else { - // species 54: NC3H7O - species[54] = +1.58110271e-02 - 1.07748643e-05 * T + 2.50279447e-09 * T2 - - 1.93258940e-13 * T3; - // species 94: CH3O2H - species[94] = +8.06817909e-03 - 5.54189842e-06 * T + 1.29399673e-09 * T2 - - 1.00276858e-13 * T3; - // species 100: C3H5-S - species[100] = +1.13012591e-02 - 7.68426260e-06 * T + 1.78194803e-09 * T2 - - 1.37426870e-13 * T3; + { + // reaction 1241: C3H6O1-3 + CH3 => C2H3 + CH2O + CH4 + const amrex::Real k_f = 200000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[66] * sc[106]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[21] += qdot; + wdot[43] += qdot; + wdot[66] -= qdot; + wdot[102] += qdot; + wdot[106] -= qdot; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 56: CH3CO3H - species[56] = +3.37963514e-02 - 5.07774964e-05 * T + 2.90275076e-08 * T2 - - 5.97064628e-12 * T3; - // species 60: CH3CO3 - species[60] = +2.70080341e-02 - 4.16586876e-05 * T + 2.55162331e-08 * T2 - - 5.75384440e-12 * T3; - // species 68: C2H5OH - species[68] = +2.92858167e-02 - 3.47690198e-05 * T + 1.60091968e-08 * T2 - - 2.69966901e-12 * T3; - // species 76: PC2H4OH - species[76] = +2.48115685e-02 - 3.00599006e-05 * T + 1.43702036e-08 * T2 - - 2.56397684e-12 * T3; - // species 110: CH3COCH2 - species[110] = +3.01407085e-02 - 3.87011104e-05 * T + 1.91459710e-08 * T2 - - 3.46441272e-12 * T3; - } else { - // species 56: CH3CO3H - species[56] = +9.47789695e-03 - 6.60804492e-06 * T + 1.55889238e-09 * T2 - - 1.21693427e-13 * T3; - // species 60: CH3CO3 - species[60] = +8.33652672e-03 - 5.78029060e-06 * T + 1.35834520e-09 * T2 - - 1.05741782e-13 * T3; - // species 68: C2H5OH - species[68] = +1.31574144e-02 - 8.87386718e-06 * T + 2.04660348e-09 * T2 - - 1.57238534e-13 * T3; - // species 76: PC2H4OH - species[76] = +1.10492715e-02 - 7.45152930e-06 * T + 1.71848219e-09 * T2 - - 1.32024704e-13 * T3; - // species 110: CH3COCH2 - species[110] = +1.16494161e-02 - 8.02011074e-06 * T + 1.87561574e-09 * T2 - - 1.45513745e-13 * T3; + { + // reaction 1242: IC3H7O2 => C3H6 + HO2 + const amrex::Real k_f = + 4680000000 * exp((1.16) * logT - (15534.2984733917) * invT); + const amrex::Real qf = k_f * (sc[50]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[24] += qdot; + wdot[50] -= qdot; + wdot[92] += qdot; } - // species with midpoint at T=1475 kelvin - if (T < 1475) { - // species 57: OCH2OCHO - species[57] = +1.58839723e-02 + 7.07081094e-07 * T - 1.83137077e-08 * T2 + - 7.78647204e-12 * T3; - } else { - // species 57: OCH2OCHO - species[57] = +8.11262659e-03 - 5.82712924e-06 * T + 1.40202115e-09 * T2 - - 1.10950210e-13 * T3; + { + // reaction 1243: C3H6 + HO2 => IC3H7O2 + const amrex::Real k_f = + 9.023e-07 * exp((3.28) * logT - (3041.94474478953) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[92]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[24] -= qdot; + wdot[50] += qdot; + wdot[92] -= qdot; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 58: IC3H7O - species[58] = +4.31118928e-02 - 6.21263634e-05 * T + 3.62005092e-08 * T2 - - 7.88859868e-12 * T3; - // species 64: CH3CO2 - species[64] = +2.49115604e-02 - 3.48617788e-05 * T + 1.87439852e-08 * T2 - - 3.63806734e-12 * T3; - } else { - // species 58: IC3H7O - species[58] = +1.55902812e-02 - 1.06888645e-05 * T + 2.49257432e-09 * T2 - - 1.92982116e-13 * T3; - // species 64: CH3CO2 - species[64] = +8.32951214e-03 - 5.69444020e-06 * T + 1.32578159e-09 * T2 - - 1.02549358e-13 * T3; + { + // reaction 1244: NC3H7O2 => C3H6 + HO2 + const amrex::Real k_f = + 37800000 * exp((1.51) * logT - (14915.3419744519) * invT); + const amrex::Real qf = k_f * (sc[46]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[24] += qdot; + wdot[46] -= qdot; + wdot[92] += qdot; } - // species with midpoint at T=1603 kelvin - if (T < 1603) { - // species 61: HOCH2OCO - species[61] = +1.28768359e-02 + 4.08838836e-06 * T - 1.83046476e-08 * T2 + - 7.19282236e-12 * T3; - } else { - // species 61: HOCH2OCO - species[61] = +8.17663898e-03 - 5.84068042e-06 * T + 1.40008685e-09 * T2 - - 1.10510729e-13 * T3; + { + // reaction 1245: C3H6 + HO2 => NC3H7O2 + const amrex::Real k_f = + 8.994e-08 * exp((3.39) * logT - (4808.2352417641) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[92]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[24] -= qdot; + wdot[46] += qdot; + wdot[92] -= qdot; } +} - // species with midpoint at T=1379 kelvin - if (T < 1379) { - // species 62: C3H6O1-2 - species[62] = +4.28578772e-02 - 6.35060498e-05 * T + 3.65291208e-08 * T2 - - 7.76617212e-12 * T3; - // species 74: C3KET13 - species[74] = +4.18720270e-02 - 5.89100740e-05 * T + 3.29948700e-08 * T2 - - 7.00183908e-12 * T3; - // species 85: C3H52-13OOH - species[85] = +5.19553611e-02 - 7.67467454e-05 * T + 4.37554911e-08 * T2 - - 9.19282144e-12 * T3; - // species 113: CH3COCH2O2 - species[113] = +2.70255205e-02 - 2.74770062e-05 * T + 1.06120755e-08 * T2 - - 1.61569023e-12 * T3; - } else { - // species 62: C3H6O1-2 - species[62] = +1.23964696e-02 - 8.78227626e-06 * T + 2.09373355e-09 * T2 - - 1.64634051e-13 * T3; - // species 74: C3KET13 - species[74] = +1.40990923e-02 - 9.92237702e-06 * T + 2.35497659e-09 * T2 - - 1.84595571e-13 * T3; - // species 85: C3H52-13OOH - species[85] = +1.48155431e-02 - 1.05100677e-05 * T + 2.50789036e-09 * T2 - - 1.97323566e-13 * T3; - // species 113: CH3COCH2O2 - species[113] = +1.42554828e-02 - 9.85642922e-06 * T + 2.31134676e-09 * T2 - - 1.79644214e-13 * T3; +// compute the production rate for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) +{ + + // convert to SI + for (int id = 0; id < 118; ++id) { + C[id] *= 1.0e6; } - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 63: OCHO - species[63] = +1.50082004e-02 - 2.19792282e-05 * T + 1.12103952e-08 * T2 - - 1.92405799e-12 * T3; - } else { - // species 63: OCHO - species[63] = +3.75602932e-03 - 2.84020704e-06 * T + 7.09287600e-10 * T2 - - 5.76670604e-14 * T3; + // convert to chemkin units + productionRate(wdot, C, T); + + // convert to chemkin units + for (int id = 0; id < 118; ++id) { + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1686 kelvin - if (T < 1686) { - // species 65: CH3OCHO - species[65] = +2.03760048e-02 - 1.36955408e-05 * T - 2.18455861e-09 * T2 + - 2.24852086e-12 * T3; - } else { - // species 65: CH3OCHO - species[65] = +1.15503122e-02 - 8.55564972e-06 * T + 2.10759918e-09 * T2 - - 1.69733421e-13 * T3; +// Returns the molar production rate of species +// Given P, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[118]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 118; i++) { + YOW += y[i] * imw(i); + } + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 118; i++) { + c[i] = PWORT * y[i] * imw(i); } - // species with midpoint at T=2035 kelvin - if (T < 2035) { - // species 66: C3H6O1-3 - species[66] = +4.26371602e-02 - 5.13662462e-05 * T + 1.98894362e-08 * T2 - - 2.12477330e-12 * T3; - } else { - // species 66: C3H6O1-3 - species[66] = +1.50514705e-02 - 1.12727307e-05 * T + 2.79739037e-09 * T2 - - 2.26440976e-13 * T3; - } + // convert to chemkin units + productionRate(wdot, c, T); - // species with midpoint at T=1422 kelvin - if (T < 1422) { - // species 67: HOCH2O2H - species[67] = +3.23153132e-02 - 5.39857804e-05 * T + 3.35083452e-08 * T2 - - 7.25136412e-12 * T3; - } else { - // species 67: HOCH2O2H - species[67] = +7.15133688e-03 - 4.78070060e-06 * T + 1.09731837e-09 * T2 - - 8.40798096e-14 * T3; + // convert to chemkin units + for (int id = 0; id < 118; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1601 kelvin - if (T < 1601) { - // species 69: CH3OCO - species[69] = +1.38037511e-02 - 6.16972218e-07 * T - 1.36929244e-08 * T2 + - 5.87638528e-12 * T3; - } else { - // species 69: CH3OCO - species[69] = +7.42432713e-03 - 5.31283558e-06 * T + 1.27509343e-09 * T2 - - 1.00729970e-13 * T3; - } +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[118]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - // species with midpoint at T=1412 kelvin - if (T < 1412) { - // species 71: HOCH2O2 - species[71] = +2.33663535e-02 - 3.76231980e-05 * T + 2.39012854e-08 * T2 - - 5.45386472e-12 * T3; - } else { - // species 71: HOCH2O2 - species[71] = +7.15223373e-03 - 4.74011352e-06 * T + 1.08025044e-09 * T2 - - 8.23000912e-14 * T3; + // Compute conversion, see Eq 10 + for (int id = 0; id < 118; ++id) { + c[id] = x[id] * PORT; } - // species with midpoint at T=2018 kelvin - if (T < 2018) { - // species 73: CH2OCHO - species[73] = +1.90239604e-02 - 1.91076853e-05 * T + 5.12165952e-09 * T2 + - 3.41973884e-14 * T3; - } else { - // species 73: CH2OCHO - species[73] = +8.81405857e-03 - 6.46059236e-06 * T + 1.58077047e-09 * T2 - - 1.26722736e-13 * T3; - } + // convert to chemkin units + productionRate(wdot, c, T); - // species with midpoint at T=1420 kelvin - if (T < 1420) { - // species 75: OCH2O2H - species[75] = +3.01465730e-02 - 5.22106304e-05 * T + 3.28390686e-08 * T2 - - 7.13250768e-12 * T3; - } else { - // species 75: OCH2O2H - species[75] = +5.34291432e-03 - 3.63757834e-06 * T + 8.45905875e-10 * T2 - - 6.54337392e-14 * T3; + // convert to chemkin units + for (int id = 0; id < 118; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 77: C3KET21 - species[77] = +3.57076837e-02 - 3.89424108e-05 * T + 1.41208629e-08 * T2 - - 1.47901523e-12 * T3; - } else { - // species 77: C3KET21 - species[77] = +1.44059342e-02 - 1.01761616e-05 * T + 2.42122836e-09 * T2 - - 1.90118260e-13 * T3; - } +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[118]; // temporary storage - // species with midpoint at T=1452 kelvin - if (T < 1452) { - // species 78: HOCH2O - species[78] = +7.53850697e-03 + 7.54674740e-06 * T - 1.61623802e-08 * T2 + - 5.82463548e-12 * T3; - } else { - // species 78: HOCH2O - species[78] = +7.43673043e-03 - 5.00844708e-06 * T + 1.15463914e-09 * T2 - - 8.87114756e-14 * T3; + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 118; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 87: C2H5O2H - species[87] = +3.65488420e-02 - 5.05617750e-05 * T + 2.75924041e-08 * T2 - - 5.65448932e-12 * T3; - } else { - // species 87: C2H5O2H - species[87] = +1.26271597e-02 - 8.83553510e-06 * T + 2.08898206e-09 * T2 - - 1.63307584e-13 * T3; - } + // call productionRate + productionRate(wdot, c, T); - // species with midpoint at T=1674 kelvin - if (T < 1674) { - // species 89: C3H6OH - species[89] = +3.30857885e-02 - 3.27787274e-05 * T + 9.54311754e-09 * T2 - - 2.73691715e-13 * T3; - } else { - // species 89: C3H6OH - species[89] = +1.67579212e-02 - 1.15111096e-05 * T + 2.70175309e-09 * T2 - - 2.10626734e-13 * T3; + // convert to chemkin units + for (int id = 0; id < 118; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 93: HOC3H6O2 - species[93] = +4.43105640e-02 - 6.37272520e-05 * T + 3.79227861e-08 * T2 - - 8.51007604e-12 * T3; - // species 96: C3H5-A - species[96] = +3.34559100e-02 - 5.06802054e-05 * T + 3.08597262e-08 * T2 - - 6.93033360e-12 * T3; - // species 105: C2H3OOH - species[105] = +4.40080434e-02 - 9.19873896e-05 * T + 7.11485895e-08 * T2 - - 1.88460593e-11 * T3; - } else { - // species 93: HOC3H6O2 - species[93] = +1.71837825e-02 - 1.16683907e-05 * T + 2.70298257e-09 * T2 - - 2.08286484e-13 * T3; - // species 96: C3H5-A - species[96] = +1.12695483e-02 - 7.67585728e-06 * T + 1.78217736e-09 * T2 - - 1.37567212e-13 * T3; - // species 105: C2H3OOH - species[105] = +7.54512107e-03 - 5.23584950e-06 * T + 1.23112275e-09 * T2 - - 9.58788728e-14 * T3; - } +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[118]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 1.008000; // H + XW += x[1] * 2.016000; // H2 + XW += x[2] * 12.011000; // C + XW += x[3] * 90.078000; // CH3COCH2O2H + XW += x[4] * 38.049000; // C3H2 + XW += x[5] * 15.999000; // O + XW += x[6] * 13.019000; // CH + XW += x[7] * 73.071000; // CH3COCH2O + XW += x[8] * 57.072000; // C3H5O + XW += x[9] * 31.998000; // O2 + XW += x[10] * 30.070000; // C2H6 + XW += x[11] * 56.064000; // C2H3CHO + XW += x[12] * 75.087000; // C3H6OOH1-2 + XW += x[13] * 17.007000; // OH + XW += x[14] * 29.062000; // C2H5 + XW += x[15] * 55.056000; // C2H3CO + XW += x[16] * 75.087000; // C3H6OOH1-3 + XW += x[17] * 18.015000; // H2O + XW += x[18] * 28.054000; // C2H4 + XW += x[19] * 58.080000; // C2H5CHO + XW += x[20] * 75.087000; // C3H6OOH2-1 + XW += x[21] * 27.046000; // C2H3 + XW += x[22] * 57.072000; // C2H5CO + XW += x[23] * 107.085000; // C3H6OOH1-2O2 + XW += x[24] * 33.006000; // HO2 + XW += x[25] * 26.038000; // C2H2 + XW += x[26] * 46.069000; // CH3OCH3 + XW += x[27] * 107.085000; // C3H6OOH1-3O2 + XW += x[28] * 34.014000; // H2O2 + XW += x[29] * 25.030000; // C2H + XW += x[30] * 45.061000; // CH3OCH2 + XW += x[31] * 107.085000; // C3H6OOH2-1O2 + XW += x[32] * 44.053000; // CH3CHO + XW += x[33] * 77.059000; // CH3OCH2O2 + XW += x[34] * 75.087000; // C3H6OOH2-2 + XW += x[35] * 28.010000; // CO + XW += x[36] * 43.045000; // CH3CO + XW += x[37] * 77.059000; // CH2OCH2O2H + XW += x[38] * 76.095000; // NC3H7O2H + XW += x[39] * 44.009000; // CO2 + XW += x[40] * 43.045000; // CH2CHO + XW += x[41] * 78.067000; // CH3OCH2O2H + XW += x[42] * 76.095000; // IC3H7O2H + XW += x[43] * 30.026000; // CH2O + XW += x[44] * 42.037000; // CH2CO + XW += x[45] * 61.060000; // CH3OCH2O + XW += x[46] * 75.087000; // NC3H7O2 + XW += x[47] * 29.018000; // HCO + XW += x[48] * 41.029000; // HCCO + XW += x[49] * 109.057000; // O2CH2OCH2O2H + XW += x[50] * 75.087000; // IC3H7O2 + XW += x[51] * 62.024000; // HO2CHO + XW += x[52] * 42.037000; // HCCOH + XW += x[53] * 92.050000; // HO2CH2OCHO + XW += x[54] * 59.088000; // NC3H7O + XW += x[55] * 61.016000; // O2CHO + XW += x[56] * 76.051000; // CH3CO3H + XW += x[57] * 75.043000; // OCH2OCHO + XW += x[58] * 59.088000; // IC3H7O + XW += x[59] * 46.025000; // HOCHO + XW += x[60] * 75.043000; // CH3CO3 + XW += x[61] * 75.043000; // HOCH2OCO + XW += x[62] * 58.080000; // C3H6O1-2 + XW += x[63] * 45.017000; // OCHO + XW += x[64] * 59.044000; // CH3CO2 + XW += x[65] * 60.052000; // CH3OCHO + XW += x[66] * 58.080000; // C3H6O1-3 + XW += x[67] * 64.040000; // HOCH2O2H + XW += x[68] * 46.069000; // C2H5OH + XW += x[69] * 59.044000; // CH3OCO + XW += x[70] * 90.078000; // C3KET12 + XW += x[71] * 63.032000; // HOCH2O2 + XW += x[72] * 45.061000; // C2H5O + XW += x[73] * 59.044000; // CH2OCHO + XW += x[74] * 90.078000; // C3KET13 + XW += x[75] * 63.032000; // OCH2O2H + XW += x[76] * 45.061000; // PC2H4OH + XW += x[77] * 90.078000; // C3KET21 + XW += x[78] * 47.033000; // HOCH2O + XW += x[79] * 45.061000; // SC2H4OH + XW += x[80] * 44.097000; // C3H8 + XW += x[81] * 107.085000; // C3H51-23OOH + XW += x[82] * 32.042000; // CH3OH + XW += x[83] * 77.059000; // O2C2H4OH + XW += x[84] * 43.089000; // IC3H7 + XW += x[85] * 107.085000; // C3H52-13OOH + XW += x[86] * 31.034000; // CH2OH + XW += x[87] * 62.068000; // C2H5O2H + XW += x[88] * 43.089000; // NC3H7 + XW += x[89] * 59.088000; // C3H6OH + XW += x[90] * 31.034000; // CH3O + XW += x[91] * 61.060000; // C2H5O2 + XW += x[92] * 42.081000; // C3H6 + XW += x[93] * 91.086000; // HOC3H6O2 + XW += x[94] * 48.041000; // CH3O2H + XW += x[95] * 61.060000; // C2H4O2H + XW += x[96] * 41.073000; // C3H5-A + XW += x[97] * 56.064000; // CH3CHCO + XW += x[98] * 47.033000; // CH3O2 + XW += x[99] * 44.053000; // C2H4O1-2 + XW += x[100] * 41.073000; // C3H5-S + XW += x[101] * 74.079000; // AC3H5OOH + XW += x[102] * 16.043000; // CH4 + XW += x[103] * 43.045000; // C2H3O1-2 + XW += x[104] * 41.073000; // C3H5-T + XW += x[105] * 60.052000; // C2H3OOH + XW += x[106] * 15.035000; // CH3 + XW += x[107] * 58.080000; // CH3COCH3 + XW += x[108] * 40.065000; // C3H4-P + XW += x[109] * 14.027000; // CH2 + XW += x[110] * 57.072000; // CH3COCH2 + XW += x[111] * 40.065000; // C3H4-A + XW += x[112] * 14.027000; // CH2(S) + XW += x[113] * 89.070000; // CH3COCH2O2 + XW += x[114] * 39.057000; // C3H3 + XW += x[115] * 4.002602; // HE + XW += x[116] * 39.950000; // AR + XW += x[117] * 28.014000; // N2 + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; - // species with midpoint at T=1416 kelvin - if (T < 1416) { - // species 95: C2H4O2H - species[95] = +2.68422848e-02 - 3.69212432e-05 * T + 2.01262698e-08 * T2 - - 3.98176247e-12 * T3; - } else { - // species 95: C2H4O2H - species[95] = +1.03535418e-02 - 6.81605234e-06 * T + 1.54598460e-09 * T2 - - 1.17377297e-13 * T3; + // Compute conversion, see Eq 11 + for (int id = 0; id < 118; ++id) { + c[id] = x[id] * ROW; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 97: CH3CHCO - species[97] = +3.22203013e-02 - 5.40500066e-05 * T + 3.61497492e-08 * T2 - - 8.73463724e-12 * T3; - // species 108: C3H4-P - species[108] = +1.49896100e-02 - 2.79700000e-06 * T - 1.19088570e-08 * T2 + - 5.55286800e-12 * T3; - // species 111: C3H4-A - species[111] = +1.63343700e-02 - 3.52990000e-06 * T - 1.39420950e-08 * T2 + - 6.91652400e-12 * T3; - } else { - // species 97: CH3CHCO - species[97] = +9.56966300e-03 - 6.52443288e-06 * T + 1.51569512e-09 * T2 - - 1.17037303e-13 * T3; - // species 108: C3H4-P - species[108] = +5.21915100e-03 - 7.50628000e-07 * T - 8.97657300e-10 * T2 + - 2.04315120e-13 * T3; - // species 111: C3H4-A - species[111] = +5.30213800e-03 - 7.40223600e-07 * T - 9.07915800e-10 * T2 + - 2.03583240e-13 * T3; - } + // convert to chemkin units + productionRate(wdot, c, T); - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 99: C2H4O1-2 - species[99] = +2.91837107e-02 - 3.93610108e-05 * T + 2.00241772e-08 * T2 - - 3.60855737e-12 * T3; - } else { - // species 99: C2H4O1-2 - species[99] = +1.00772459e-02 - 6.90441864e-06 * T + 1.60971365e-09 * T2 - - 1.24625417e-13 * T3; + // convert to chemkin units + for (int id = 0; id < 118; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 101: AC3H5OOH - species[101] = +4.02070638e-02 - 5.90645358e-05 * T + 3.44146800e-08 * T2 - - 7.40682044e-12 * T3; - } else { - // species 101: AC3H5OOH - species[101] = +1.33968049e-02 - 9.23067262e-06 * T + 2.15996687e-09 * T2 - - 1.67643995e-13 * T3; - } +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // H + kcharge[1] = 0; // H2 + kcharge[2] = 0; // C + kcharge[3] = 0; // CH3COCH2O2H + kcharge[4] = 0; // C3H2 + kcharge[5] = 0; // O + kcharge[6] = 0; // CH + kcharge[7] = 0; // CH3COCH2O + kcharge[8] = 0; // C3H5O + kcharge[9] = 0; // O2 + kcharge[10] = 0; // C2H6 + kcharge[11] = 0; // C2H3CHO + kcharge[12] = 0; // C3H6OOH1-2 + kcharge[13] = 0; // OH + kcharge[14] = 0; // C2H5 + kcharge[15] = 0; // C2H3CO + kcharge[16] = 0; // C3H6OOH1-3 + kcharge[17] = 0; // H2O + kcharge[18] = 0; // C2H4 + kcharge[19] = 0; // C2H5CHO + kcharge[20] = 0; // C3H6OOH2-1 + kcharge[21] = 0; // C2H3 + kcharge[22] = 0; // C2H5CO + kcharge[23] = 0; // C3H6OOH1-2O2 + kcharge[24] = 0; // HO2 + kcharge[25] = 0; // C2H2 + kcharge[26] = 0; // CH3OCH3 + kcharge[27] = 0; // C3H6OOH1-3O2 + kcharge[28] = 0; // H2O2 + kcharge[29] = 0; // C2H + kcharge[30] = 0; // CH3OCH2 + kcharge[31] = 0; // C3H6OOH2-1O2 + kcharge[32] = 0; // CH3CHO + kcharge[33] = 0; // CH3OCH2O2 + kcharge[34] = 0; // C3H6OOH2-2 + kcharge[35] = 0; // CO + kcharge[36] = 0; // CH3CO + kcharge[37] = 0; // CH2OCH2O2H + kcharge[38] = 0; // NC3H7O2H + kcharge[39] = 0; // CO2 + kcharge[40] = 0; // CH2CHO + kcharge[41] = 0; // CH3OCH2O2H + kcharge[42] = 0; // IC3H7O2H + kcharge[43] = 0; // CH2O + kcharge[44] = 0; // CH2CO + kcharge[45] = 0; // CH3OCH2O + kcharge[46] = 0; // NC3H7O2 + kcharge[47] = 0; // HCO + kcharge[48] = 0; // HCCO + kcharge[49] = 0; // O2CH2OCH2O2H + kcharge[50] = 0; // IC3H7O2 + kcharge[51] = 0; // HO2CHO + kcharge[52] = 0; // HCCOH + kcharge[53] = 0; // HO2CH2OCHO + kcharge[54] = 0; // NC3H7O + kcharge[55] = 0; // O2CHO + kcharge[56] = 0; // CH3CO3H + kcharge[57] = 0; // OCH2OCHO + kcharge[58] = 0; // IC3H7O + kcharge[59] = 0; // HOCHO + kcharge[60] = 0; // CH3CO3 + kcharge[61] = 0; // HOCH2OCO + kcharge[62] = 0; // C3H6O1-2 + kcharge[63] = 0; // OCHO + kcharge[64] = 0; // CH3CO2 + kcharge[65] = 0; // CH3OCHO + kcharge[66] = 0; // C3H6O1-3 + kcharge[67] = 0; // HOCH2O2H + kcharge[68] = 0; // C2H5OH + kcharge[69] = 0; // CH3OCO + kcharge[70] = 0; // C3KET12 + kcharge[71] = 0; // HOCH2O2 + kcharge[72] = 0; // C2H5O + kcharge[73] = 0; // CH2OCHO + kcharge[74] = 0; // C3KET13 + kcharge[75] = 0; // OCH2O2H + kcharge[76] = 0; // PC2H4OH + kcharge[77] = 0; // C3KET21 + kcharge[78] = 0; // HOCH2O + kcharge[79] = 0; // SC2H4OH + kcharge[80] = 0; // C3H8 + kcharge[81] = 0; // C3H51-23OOH + kcharge[82] = 0; // CH3OH + kcharge[83] = 0; // O2C2H4OH + kcharge[84] = 0; // IC3H7 + kcharge[85] = 0; // C3H52-13OOH + kcharge[86] = 0; // CH2OH + kcharge[87] = 0; // C2H5O2H + kcharge[88] = 0; // NC3H7 + kcharge[89] = 0; // C3H6OH + kcharge[90] = 0; // CH3O + kcharge[91] = 0; // C2H5O2 + kcharge[92] = 0; // C3H6 + kcharge[93] = 0; // HOC3H6O2 + kcharge[94] = 0; // CH3O2H + kcharge[95] = 0; // C2H4O2H + kcharge[96] = 0; // C3H5-A + kcharge[97] = 0; // CH3CHCO + kcharge[98] = 0; // CH3O2 + kcharge[99] = 0; // C2H4O1-2 + kcharge[100] = 0; // C3H5-S + kcharge[101] = 0; // AC3H5OOH + kcharge[102] = 0; // CH4 + kcharge[103] = 0; // C2H3O1-2 + kcharge[104] = 0; // C3H5-T + kcharge[105] = 0; // C2H3OOH + kcharge[106] = 0; // CH3 + kcharge[107] = 0; // CH3COCH3 + kcharge[108] = 0; // C3H4-P + kcharge[109] = 0; // CH2 + kcharge[110] = 0; // CH3COCH2 + kcharge[111] = 0; // C3H4-A + kcharge[112] = 0; // CH2(S) + kcharge[113] = 0; // CH3COCH2O2 + kcharge[114] = 0; // C3H3 + kcharge[115] = 0; // HE + kcharge[116] = 0; // AR + kcharge[117] = 0; // N2 +} - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 103: C2H3O1-2 - species[103] = +2.93455486e-02 - 4.87475100e-05 * T + 3.01566975e-08 * T2 - - 6.45036144e-12 * T3; - } else { - // species 103: C2H3O1-2 - species[103] = +6.94720501e-03 - 4.46429396e-06 * T + 9.96572301e-10 * T2 - - 7.48498220e-14 * T3; - } +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ - // species with midpoint at T=1374 kelvin - if (T < 1374) { - // species 107: CH3COCH3 - species[107] = +2.92021742e-02 - 2.38091234e-05 * T + 1.95645026e-09 * T2 + - 1.87100481e-12 * T3; - } else { - // species 107: CH3COCH3 - species[107] = +1.46030709e-02 - 1.01217153e-05 * T + 2.37804857e-09 * T2 - - 1.85095858e-13 * T3; + int kchrg[118]; + CKCHRG(kchrg); + + for (int id = 0; id < 118; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/SootReaction/mechanism.H b/Support/Mechanism/Models/SootReaction/mechanism.H index 31d42a5bb..59399da97 100644 --- a/Support/Mechanism/Models/SootReaction/mechanism.H +++ b/Support/Mechanism/Models/SootReaction/mechanism.H @@ -3187,29 +3187,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[47]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 47; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -3217,503 +3198,314 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 - result += y[0] * - (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * - 0.0356964374955379; + species[0] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; // species 1: S-CH2 - result += y[1] * - (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * - 0.0712910814857061; + species[1] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; // species 2: T-CH2 - result += y[2] * - (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * - 0.0712910814857061; + species[2] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; // species 3: O - result += y[3] * - (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * - 0.0625039064941559; + species[3] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; // species 4: H2 - result += y[4] * - (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + - 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * - 0.4960317460317460; + species[4] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; // species 5: H - result += y[5] * - (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + - 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * - 0.9920634920634921; + species[5] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; // species 6: OH - result += y[6] * - (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * - 0.0587993179279120; + species[6] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; // species 7: H2O - result += y[7] * - (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * - 0.0555092978073827; + species[7] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; // species 8: O2 - result += y[8] * - (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * - 0.0312519532470779; + species[8] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; // species 9: HO2 - result += y[9] * - (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * - 0.0302975216627280; + species[9] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; // species 10: CH - result += y[10] * - (+3.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + - 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * - 0.0768108149627468; + species[10] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - + 5.62436268e-12 * T3; // species 11: CO - result += y[11] * - (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + - 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * - 0.0357015351660121; + species[11] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; // species 12: HCO - result += y[12] * - (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * - 0.0344613688055690; + species[12] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; // species 13: CH2O - result += y[13] * - (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * - 0.0333044694598015; + species[13] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; // species 14: CH3 - result += y[14] * - (+3.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - - 6.61810030e-09 * T3 + 2.46570740e-12 * T4) * - 0.0665114732291320; + species[14] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + + 9.86282960e-12 * T3; // species 15: CO2 - result += y[15] * - (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + - 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * - 0.0227226249176305; + species[15] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; // species 16: CH4 - result += y[16] * - (+5.14911468e+00 - 1.36622009e-02 * T + 4.91453921e-05 * T2 - - 4.84246767e-08 * T3 + 1.66603441e-11 * T4) * - 0.0623324814560868; + species[16] = -1.36622009e-02 + 9.82907842e-05 * T - 1.45274030e-07 * T2 + + 6.66413764e-11 * T3; // species 17: C2H3 - result += y[17] * - (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * - 0.0369740442209569; + species[17] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; // species 18: C2H4 - result += y[18] * - (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * - 0.0356455407428531; + species[18] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; // species 19: C2H5 - result += y[19] * - (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * - 0.0344091941366733; + species[19] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; // species 20: C2H - result += y[20] * - (+2.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + - 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * - 0.0399520575309628; + species[20] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - + 4.37326044e-11 * T3; // species 21: HCCO - result += y[21] * - (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + - 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * - 0.0243730044602598; + species[21] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - + 2.02659244e-11 * T3; // species 22: C2H2 - result += y[22] * - (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + - 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * - 0.0384054074813734; + species[22] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; // species 23: C3H3 - result += y[23] * - (+1.40299238e+00 + 3.01773327e-02 * T - 3.98449373e-05 * T2 + - 2.93534629e-08 * T3 - 8.70554579e-12 * T4) * - 0.0256036049875823; + species[23] = +3.01773327e-02 - 7.96898746e-05 * T + 8.80603887e-08 * T2 - + 3.48221832e-11 * T3; // species 24: A-C3H5 - result += y[24] * - (-1.03516444e+00 + 3.75043366e-02 * T - 3.26381242e-05 * T2 + - 1.47662613e-08 * T3 - 2.43741154e-12 * T4) * - 0.0243468945535997; + species[24] = +3.75043366e-02 - 6.52762484e-05 * T + 4.42987839e-08 * T2 - + 9.74964616e-12 * T3; // species 25: N-C3H7 - result += y[25] * - (+1.04754730e+00 + 2.60077940e-02 * T + 2.35622520e-06 * T2 - - 1.95923170e-08 * T3 + 9.36801160e-12 * T4) * - 0.0232077792476038; + species[25] = +2.60077940e-02 + 4.71245040e-06 * T - 5.87769510e-08 * T2 + + 3.74720464e-11 * T3; // species 26: C2H6 - result += y[26] * - (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * - 0.0332557366145660; + species[26] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; // species 27: P-C3H4 - result += y[27] * - (+1.46175323e+00 + 2.46026602e-02 * T - 1.90219395e-05 * T2 + - 8.60363422e-09 * T3 - 1.66729240e-12 * T4) * - 0.0249594409085237; + species[27] = +2.46026602e-02 - 3.80438790e-05 * T + 2.58109027e-08 * T2 - + 6.66916960e-12 * T3; // species 28: A-C3H4 - result += y[28] * - (+3.68928265e-01 + 2.89351397e-02 * T - 2.44386408e-05 * T2 + - 1.12547166e-08 * T3 - 2.03040262e-12 * T4) * - 0.0249594409085237; + species[28] = +2.89351397e-02 - 4.88772816e-05 * T + 3.37641498e-08 * T2 - + 8.12161048e-12 * T3; // species 29: A1 - result += y[29] * - (-5.51558393e+00 + 6.45453225e-02 * T - 4.41402928e-05 * T2 + - 7.47712161e-09 * T3 + 3.10282254e-12 * T4) * - 0.0128018024937911; + species[29] = +6.45453225e-02 - 8.82805856e-05 * T + 2.24313648e-08 * T2 + + 1.24112902e-11 * T3; // species 30: A1- - result += y[30] * - (-4.87654845e+00 + 6.26805782e-02 * T - 4.87402286e-05 * T2 + - 1.41122287e-08 * T3 + 5.18518312e-13 * T4) * - 0.0129691593390916; + species[30] = +6.26805782e-02 - 9.74804572e-05 * T + 4.23366861e-08 * T2 + + 2.07407325e-12 * T3; // species 31: C5H5 - result += y[31] * - (-7.37844042e+00 + 9.72391818e-02 * T - 1.69579138e-04 * T2 + - 1.51818667e-07 * T3 - 5.12075479e-11 * T4) * - 0.0153621629925494; + species[31] = +9.72391818e-02 - 3.39158276e-04 * T + 4.55456001e-07 * T2 - + 2.04830192e-10 * T3; // species 32: C3H6 - result += y[32] * - (-2.29261670e-03 + 3.10261065e-02 * T - 1.67151548e-05 * T2 + - 1.89594170e-09 * T3 + 1.24957915e-12 * T4) * - 0.0237636938285687; + species[32] = +3.10261065e-02 - 3.34303096e-05 * T + 5.68782510e-09 * T2 + + 4.99831660e-12 * T3; // species 33: C4H8 - result += y[33] * - (-8.31372089e-01 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + - 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * - 0.0178227703714265; + species[33] = +4.52580978e-02 - 5.87317118e-05 * T + 3.00661308e-08 * T2 - + 5.72766720e-12 * T3; // species 34: C5H6 - result += y[34] * - (-5.13691194e+00 + 6.06953453e-02 * T - 4.60552837e-05 * T2 + - 1.28457201e-08 * T3 + 7.41214852e-13 * T4) * - 0.0151279064490265; + species[34] = +6.06953453e-02 - 9.21105674e-05 * T + 3.85371603e-08 * T2 + + 2.96485941e-12 * T3; // species 35: A2 - result += y[35] * - (-8.72434585e+00 + 1.05376008e-01 * T - 8.01710690e-05 * T2 + - 2.18545974e-08 * T3 + 1.42066606e-12 * T4) * - 0.0078018942999360; + species[35] = +1.05376008e-01 - 1.60342138e-04 * T + 6.55637922e-08 * T2 + + 5.68266424e-12 * T3; // species 36: C5H10 - result += y[36] * - (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + - 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * - 0.0142582162971412; + species[36] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - + 7.18439156e-12 * T3; // species 37: C5H11 - result += y[37] * - (-9.05255912e-01 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + - 1.46093470e-08 * T3 - 2.18859615e-12 * T4) * - 0.0140561966743039; + species[37] = +6.10632852e-02 - 8.18983650e-05 * T + 4.38280410e-08 * T2 - + 8.75438460e-12 * T3; // species 38: A1C2H2 - result += y[38] * - (-6.31199276e+00 + 9.51097942e-02 * T - 9.56352102e-05 * T2 + - 4.97780207e-08 * T3 - 1.02323717e-11 * T4) * - 0.0096951834328706; - // species 39: A1CH2 - result += y[39] * - (-6.07053038e+00 + 8.35201507e-02 * T - 7.41700083e-05 * T2 + - 3.13153847e-08 * T3 - 4.23670868e-12 * T4) * - 0.0109729735661067; + species[38] = +9.51097942e-02 - 1.91270420e-04 * T + 1.49334062e-07 * T2 - + 4.09294868e-11 * T3; + // species 39: A1CH2 + species[39] = +8.35201507e-02 - 1.48340017e-04 * T + 9.39461541e-08 * T2 - + 1.69468347e-11 * T3; // species 40: A1CHO - result += y[40] * - (-3.47171048e+00 + 6.92891889e-02 * T - 4.32603509e-05 * T2 + - 3.43871096e-09 * T3 + 4.81010261e-12 * T4) * - 0.0094229392031963; + species[40] = +6.92891889e-02 - 8.65207018e-05 * T + 1.03161329e-08 * T2 + + 1.92404104e-11 * T3; // species 41: A1CH3 - result += y[41] * - (-4.54072038e+00 + 6.85427145e-02 * T - 3.57113024e-05 * T2 - - 4.19397642e-09 * T3 + 7.41779795e-12 * T4) * - 0.0108529319195581; + species[41] = +6.85427145e-02 - 7.14226048e-05 * T - 1.25819293e-08 * T2 + + 2.96711918e-11 * T3; // species 42: C7H15 - result += y[42] * - (-3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * - 0.0100809500287307; + species[42] = +7.56726570e-02 - 8.14947268e-05 * T + 2.79803683e-08 * T2 - + 1.96944298e-12 * T3; // species 43: N-C7H16 - result += y[43] * - (-1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * - 0.0099795419390250; + species[43] = +8.54355820e-02 - 1.05069357e-04 * T + 4.88837163e-08 * T2 - + 8.09579700e-12 * T3; // species 44: A1C2H* - result += y[44] * - (-4.42757639e+00 + 8.36668645e-02 * T - 8.70106362e-05 * T2 + - 4.70285661e-08 * T3 - 1.01816985e-11 * T4) * - 0.0098884581915988; + species[44] = +8.36668645e-02 - 1.74021272e-04 * T + 1.41085698e-07 * T2 - + 4.07267940e-11 * T3; // species 45: A2- - result += y[45] * - (-8.02718034e+00 + 1.02924518e-01 * T - 8.34272010e-05 * T2 + - 2.72135383e-08 * T3 - 7.24559554e-13 * T4) * - 0.0078637371624491; + species[45] = +1.02924518e-01 - 1.66854402e-04 * T + 8.16406149e-08 * T2 - + 2.89823822e-12 * T3; // species 46: A1C2H - result += y[46] * - (-5.21036925e+00 + 8.65551944e-02 * T - 8.45007483e-05 * T2 + - 4.21920706e-08 * T3 - 8.16766167e-12 * T4) * - 0.0097908670791885; + species[46] = +8.65551944e-02 - 1.69001497e-04 * T + 1.26576212e-07 * T2 - + 3.26706467e-11 * T3; } else { // species 0: N2 - result += y[0] * - (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + - 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[0] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; // species 1: S-CH2 - result += y[1] * - (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + - 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * - 0.0712910814857061; + species[1] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; // species 2: T-CH2 - result += y[2] * - (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + - 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * - 0.0712910814857061; + species[2] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; // species 3: O - result += y[3] * - (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * - 0.0625039064941559; + species[3] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; // species 4: H2 - result += y[4] * - (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * - 0.4960317460317460; + species[4] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; // species 5: H - result += y[5] * - (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * - 0.9920634920634921; + species[5] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; // species 6: OH - result += y[6] * - (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + - 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * - 0.0587993179279120; + species[6] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; // species 7: H2O - result += y[7] * - (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * - 0.0555092978073827; + species[7] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; // species 8: O2 - result += y[8] * - (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + - 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * - 0.0312519532470779; + species[8] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; // species 9: HO2 - result += y[9] * - (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + - 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * - 0.0302975216627280; + species[9] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; // species 10: CH - result += y[10] * - (+2.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - - 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * - 0.0768108149627468; + species[10] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + + 7.04317532e-14 * T3; // species 11: CO - result += y[11] * - (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + - 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * - 0.0357015351660121; + species[11] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; // species 12: HCO - result += y[12] * - (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + - 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * - 0.0344613688055690; + species[12] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; // species 13: CH2O - result += y[13] * - (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + - 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * - 0.0333044694598015; + species[13] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; // species 14: CH3 - result += y[14] * - (+2.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + - 3.07297900e-10 * T3 - 1.79174160e-14 * T4) * - 0.0665114732291320; + species[14] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - + 7.16696640e-14 * T3; // species 15: CO2 - result += y[15] * - (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + - 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * - 0.0227226249176305; + species[15] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; // species 16: CH4 - result += y[16] * - (+1.65326226e+00 + 1.00263099e-02 * T - 3.31661238e-06 * T2 + - 5.36483138e-10 * T3 - 3.14696758e-14 * T4) * - 0.0623324814560868; + species[16] = +1.00263099e-02 - 6.63322476e-06 * T + 1.60944941e-09 * T2 - + 1.25878703e-13 * T3; // species 17: C2H3 - result += y[17] * - (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + - 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * - 0.0369740442209569; + species[17] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; // species 18: C2H4 - result += y[18] * - (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + - 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * - 0.0356455407428531; + species[18] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; // species 19: C2H5 - result += y[19] * - (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + - 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * - 0.0344091941366733; + species[19] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; // species 20: C2H - result += y[20] * - (+3.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + - 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * - 0.0399520575309628; + species[20] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - + 7.08931080e-14 * T3; // species 21: HCCO - result += y[21] * - (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + - 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * - 0.0243730044602598; + species[21] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - + 7.76313280e-14 * T3; // species 22: C2H2 - result += y[22] * - (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + - 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * - 0.0384054074813734; + species[22] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; // species 23: C3H3 - result += y[23] * - (+6.14915291e+00 + 9.34063166e-03 * T - 3.75055354e-06 * T2 + - 6.90156316e-10 * T3 - 4.60824994e-14 * T4) * - 0.0256036049875823; + species[23] = +9.34063166e-03 - 7.50110708e-06 * T + 2.07046895e-09 * T2 - + 1.84329998e-13 * T3; // species 24: A-C3H5 - result += y[24] * - (+2.28794927e+00 + 2.36401575e-02 * T - 1.27891450e-05 * T2 + - 3.36838540e-09 * T3 - 3.47449449e-13 * T4) * - 0.0243468945535997; + species[24] = +2.36401575e-02 - 2.55782900e-05 * T + 1.01051562e-08 * T2 - + 1.38979780e-12 * T3; // species 25: N-C3H7 - result += y[25] * - (+7.70404050e+00 + 1.60415400e-02 * T - 5.28159670e-06 * T2 + - 7.62544030e-10 * T3 - 3.93534620e-14 * T4) * - 0.0232077792476038; + species[25] = +1.60415400e-02 - 1.05631934e-05 * T + 2.28763209e-09 * T2 - + 1.57413848e-13 * T3; // species 26: C2H6 - result += y[26] * - (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + - 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * - 0.0332557366145660; + species[26] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; // species 27: P-C3H4 - result += y[27] * - (+2.81460543e+00 + 1.85524496e-02 * T - 9.55026768e-06 * T2 + - 2.39951370e-09 * T3 - 2.37485257e-13 * T4) * - 0.0249594409085237; + species[27] = +1.85524496e-02 - 1.91005354e-05 * T + 7.19854110e-09 * T2 - + 9.49941028e-13 * T3; // species 28: A-C3H4 - result += y[28] * - (+2.56128757e+00 + 1.95080128e-02 * T - 1.04061366e-05 * T2 + - 2.70165173e-09 * T3 - 2.75074329e-13 * T4) * - 0.0249594409085237; + species[28] = +1.95080128e-02 - 2.08122732e-05 * T + 8.10495519e-09 * T2 - + 1.10029732e-12 * T3; // species 29: A1 - result += y[29] * - (-2.06240612e-01 + 4.64122440e-02 * T - 2.77653536e-05 * T2 + - 7.88910537e-09 * T3 - 8.60365259e-13 * T4) * - 0.0128018024937911; + species[29] = +4.64122440e-02 - 5.55307072e-05 * T + 2.36673161e-08 * T2 - + 3.44146104e-12 * T3; // species 30: A1- - result += y[30] * - (+1.38016336e+00 + 4.04032009e-02 * T - 2.42250885e-05 * T2 + - 6.88723321e-09 * T3 - 7.50960802e-13 * T4) * - 0.0129691593390916; + species[30] = +4.04032009e-02 - 4.84501770e-05 * T + 2.06616996e-08 * T2 - + 3.00384321e-12 * T3; // species 31: C5H5 - result += y[31] * - (+4.21464919e+00 + 2.71834728e-02 * T - 1.33173209e-05 * T2 + - 3.08980119e-09 * T3 - 2.77879873e-13 * T4) * - 0.0153621629925494; + species[31] = +2.71834728e-02 - 2.66346418e-05 * T + 9.26940357e-09 * T2 - + 1.11151949e-12 * T3; // species 32: C3H6 - result += y[32] * - (+4.71697982e-01 + 2.89513070e-02 * T - 1.56601819e-05 * T2 + - 4.11443199e-09 * T3 - 4.23075141e-13 * T4) * - 0.0237636938285687; + species[32] = +2.89513070e-02 - 3.13203638e-05 * T + 1.23432960e-08 * T2 - + 1.69230056e-12 * T3; // species 33: C4H8 - result += y[33] * - (+3.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + - 2.39744017e-09 * T3 + 0.00000000e+00 * T4) * - 0.0178227703714265; + species[33] = +3.27451765e-02 - 2.90726474e-05 * T + 7.19232051e-09 * T2 + + 0.00000000e+00 * T3; // species 34: C5H6 - result += y[34] * - (+2.30537462e-01 + 4.09571826e-02 * T - 2.41588958e-05 * T2 + - 6.79763480e-09 * T3 - 7.36374421e-13 * T4) * - 0.0151279064490265; + species[34] = +4.09571826e-02 - 4.83177916e-05 * T + 2.03929044e-08 * T2 - + 2.94549768e-12 * T3; // species 35: A2 - result += y[35] * - (+1.76826275e+00 + 6.89143506e-02 * T - 4.14322176e-05 * T2 + - 1.17914309e-08 * T3 - 1.28597061e-12 * T4) * - 0.0078018942999360; + species[35] = +6.89143506e-02 - 8.28644352e-05 * T + 3.53742927e-08 * T2 - + 5.14388244e-12 * T3; // species 36: C5H10 - result += y[36] * - (+3.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + - 3.06155241e-09 * T3 + 0.00000000e+00 * T4) * - 0.0142582162971412; + species[36] = +4.12429986e-02 - 3.68780994e-05 * T + 9.18465723e-09 * T2 + + 0.00000000e+00 * T3; // species 37: C5H11 - result += y[37] * - (+4.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + - 3.04124763e-09 * T3 + 0.00000000e+00 * T4) * - 0.0140561966743039; + species[37] = +4.22834537e-02 - 3.71686200e-05 * T + 9.12374289e-09 * T2 + + 0.00000000e+00 * T3; // species 38: A1C2H2 - result += y[38] * - (+5.85935080e+00 + 4.72571459e-02 * T - 2.69864733e-05 * T2 + - 7.35311775e-09 * T3 - 7.74900830e-13 * T4) * - 0.0096951834328706; + species[38] = +4.72571459e-02 - 5.39729466e-05 * T + 2.20593533e-08 * T2 - + 3.09960332e-12 * T3; // species 39: A1CH2 - result += y[39] * - (+3.30049696e+00 + 4.80055340e-02 * T - 2.78443022e-05 * T2 + - 7.72371356e-09 * T3 - 8.27154136e-13 * T4) * - 0.0109729735661067; + species[39] = +4.80055340e-02 - 5.56886044e-05 * T + 2.31711407e-08 * T2 - + 3.30861654e-12 * T3; // species 40: A1CHO - result += y[40] * - (+1.87355756e+00 + 5.26231551e-02 * T - 3.17644962e-05 * T2 + - 9.06403069e-09 * T3 - 9.90306123e-13 * T4) * - 0.0094229392031963; + species[40] = +5.26231551e-02 - 6.35289924e-05 * T + 2.71920921e-08 * T2 - + 3.96122449e-12 * T3; // species 41: A1CH3 - result += y[41] * - (-1.01117220e+00 + 5.85301912e-02 * T - 3.47595069e-05 * T2 + - 9.82180993e-09 * T3 - 1.06680870e-12 * T4) * - 0.0108529319195581; + species[41] = +5.85301912e-02 - 6.95190138e-05 * T + 2.94654298e-08 * T2 - + 4.26723480e-12 * T3; // species 42: C7H15 - result += y[42] * - (+3.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + - 5.17418142e-09 * T3 + 0.00000000e+00 * T4) * - 0.0100809500287307; + species[42] = +6.49345162e-02 - 6.02682050e-05 * T + 1.55225443e-08 * T2 + + 0.00000000e+00 * T3; // species 43: N-C7H16 - result += y[43] * - (+5.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + - 4.93726726e-09 * T3 + 0.00000000e+00 * T4) * - 0.0099795419390250; + species[43] = +6.53078671e-02 - 5.89655248e-05 * T + 1.48118018e-08 * T2 + + 0.00000000e+00 * T3; // species 44: A1C2H* - result += y[44] * - (+7.23812069e+00 + 3.83812109e-02 * T - 2.18850731e-05 * T2 + - 5.97161247e-09 * T3 - 6.30351467e-13 * T4) * - 0.0098884581915988; + species[44] = +3.83812109e-02 - 4.37701462e-05 * T + 1.79148374e-08 * T2 - + 2.52140587e-12 * T3; // species 45: A2- - result += y[45] * - (+3.22892303e+00 + 6.31264486e-02 * T - 3.80582381e-05 * T2 + - 1.08454069e-08 * T3 - 1.18342512e-12 * T4) * - 0.0078637371624491; + species[45] = +6.31264486e-02 - 7.61164762e-05 * T + 3.25362207e-08 * T2 - + 4.73370048e-12 * T3; // species 46: A1C2H - result += y[46] * - (+5.81520488e+00 + 4.40872933e-02 * T - 2.52053858e-05 * T2 + - 6.90275228e-09 * T3 - 7.31378908e-13 * T4) * - 0.0097908670791885; + species[46] = +4.40872933e-02 - 5.04107716e-05 * T + 2.07082568e-08 * T2 - + 2.92551563e-12 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[47]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[47]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 47; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -3722,1101 +3514,1004 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 0: N2 result += y[0] * - (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * 0.0356964374955379; // species 1: S-CH2 result += y[1] * - (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * 0.0712910814857061; // species 2: T-CH2 result += y[2] * - (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * 0.0712910814857061; // species 3: O result += y[3] * - (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * 0.0625039064941559; // species 4: H2 result += y[4] * - (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * 0.4960317460317460; // species 5: H result += y[5] * - (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * 0.9920634920634921; // species 6: OH result += y[6] * - (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * 0.0587993179279120; // species 7: H2O result += y[7] * - (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * 0.0555092978073827; // species 8: O2 result += y[8] * - (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * 0.0312519532470779; // species 9: HO2 result += y[9] * - (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * 0.0302975216627280; // species 10: CH result += y[10] * - (+2.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + + (+3.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * 0.0768108149627468; // species 11: CO result += y[11] * - (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * 0.0357015351660121; // species 12: HCO result += y[12] * - (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * 0.0344613688055690; // species 13: CH2O result += y[13] * - (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * 0.0333044694598015; // species 14: CH3 result += y[14] * - (+2.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - + (+3.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - 6.61810030e-09 * T3 + 2.46570740e-12 * T4) * 0.0665114732291320; // species 15: CO2 result += y[15] * - (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * 0.0227226249176305; // species 16: CH4 result += y[16] * - (+4.14911468e+00 - 1.36622009e-02 * T + 4.91453921e-05 * T2 - + (+5.14911468e+00 - 1.36622009e-02 * T + 4.91453921e-05 * T2 - 4.84246767e-08 * T3 + 1.66603441e-11 * T4) * 0.0623324814560868; // species 17: C2H3 result += y[17] * - (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * 0.0369740442209569; // species 18: C2H4 result += y[18] * - (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * 0.0356455407428531; // species 19: C2H5 result += y[19] * - (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * 0.0344091941366733; // species 20: C2H result += y[20] * - (+1.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + + (+2.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * 0.0399520575309628; // species 21: HCCO result += y[21] * - (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * 0.0243730044602598; // species 22: C2H2 result += y[22] * - (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * 0.0384054074813734; // species 23: C3H3 result += y[23] * - (+4.02992380e-01 + 3.01773327e-02 * T - 3.98449373e-05 * T2 + + (+1.40299238e+00 + 3.01773327e-02 * T - 3.98449373e-05 * T2 + 2.93534629e-08 * T3 - 8.70554579e-12 * T4) * 0.0256036049875823; // species 24: A-C3H5 result += y[24] * - (-2.03516444e+00 + 3.75043366e-02 * T - 3.26381242e-05 * T2 + + (-1.03516444e+00 + 3.75043366e-02 * T - 3.26381242e-05 * T2 + 1.47662613e-08 * T3 - 2.43741154e-12 * T4) * 0.0243468945535997; // species 25: N-C3H7 result += y[25] * - (+4.75473000e-02 + 2.60077940e-02 * T + 2.35622520e-06 * T2 - + (+1.04754730e+00 + 2.60077940e-02 * T + 2.35622520e-06 * T2 - 1.95923170e-08 * T3 + 9.36801160e-12 * T4) * 0.0232077792476038; // species 26: C2H6 result += y[26] * - (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * 0.0332557366145660; // species 27: P-C3H4 result += y[27] * - (+4.61753230e-01 + 2.46026602e-02 * T - 1.90219395e-05 * T2 + + (+1.46175323e+00 + 2.46026602e-02 * T - 1.90219395e-05 * T2 + 8.60363422e-09 * T3 - 1.66729240e-12 * T4) * 0.0249594409085237; // species 28: A-C3H4 result += y[28] * - (-6.31071735e-01 + 2.89351397e-02 * T - 2.44386408e-05 * T2 + + (+3.68928265e-01 + 2.89351397e-02 * T - 2.44386408e-05 * T2 + 1.12547166e-08 * T3 - 2.03040262e-12 * T4) * 0.0249594409085237; // species 29: A1 result += y[29] * - (-6.51558393e+00 + 6.45453225e-02 * T - 4.41402928e-05 * T2 + + (-5.51558393e+00 + 6.45453225e-02 * T - 4.41402928e-05 * T2 + 7.47712161e-09 * T3 + 3.10282254e-12 * T4) * 0.0128018024937911; // species 30: A1- result += y[30] * - (-5.87654845e+00 + 6.26805782e-02 * T - 4.87402286e-05 * T2 + + (-4.87654845e+00 + 6.26805782e-02 * T - 4.87402286e-05 * T2 + 1.41122287e-08 * T3 + 5.18518312e-13 * T4) * 0.0129691593390916; // species 31: C5H5 result += y[31] * - (-8.37844042e+00 + 9.72391818e-02 * T - 1.69579138e-04 * T2 + + (-7.37844042e+00 + 9.72391818e-02 * T - 1.69579138e-04 * T2 + 1.51818667e-07 * T3 - 5.12075479e-11 * T4) * 0.0153621629925494; // species 32: C3H6 result += y[32] * - (-1.00229262e+00 + 3.10261065e-02 * T - 1.67151548e-05 * T2 + + (-2.29261670e-03 + 3.10261065e-02 * T - 1.67151548e-05 * T2 + 1.89594170e-09 * T3 + 1.24957915e-12 * T4) * 0.0237636938285687; // species 33: C4H8 result += y[33] * - (-1.83137209e+00 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + + (-8.31372089e-01 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * 0.0178227703714265; // species 34: C5H6 result += y[34] * - (-6.13691194e+00 + 6.06953453e-02 * T - 4.60552837e-05 * T2 + + (-5.13691194e+00 + 6.06953453e-02 * T - 4.60552837e-05 * T2 + 1.28457201e-08 * T3 + 7.41214852e-13 * T4) * 0.0151279064490265; // species 35: A2 result += y[35] * - (-9.72434585e+00 + 1.05376008e-01 * T - 8.01710690e-05 * T2 + + (-8.72434585e+00 + 1.05376008e-01 * T - 8.01710690e-05 * T2 + 2.18545974e-08 * T3 + 1.42066606e-12 * T4) * 0.0078018942999360; // species 36: C5H10 result += y[36] * - (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * 0.0142582162971412; // species 37: C5H11 result += y[37] * - (-1.90525591e+00 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + + (-9.05255912e-01 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + 1.46093470e-08 * T3 - 2.18859615e-12 * T4) * 0.0140561966743039; // species 38: A1C2H2 result += y[38] * - (-7.31199276e+00 + 9.51097942e-02 * T - 9.56352102e-05 * T2 + + (-6.31199276e+00 + 9.51097942e-02 * T - 9.56352102e-05 * T2 + 4.97780207e-08 * T3 - 1.02323717e-11 * T4) * 0.0096951834328706; // species 39: A1CH2 result += y[39] * - (-7.07053038e+00 + 8.35201507e-02 * T - 7.41700083e-05 * T2 + + (-6.07053038e+00 + 8.35201507e-02 * T - 7.41700083e-05 * T2 + 3.13153847e-08 * T3 - 4.23670868e-12 * T4) * 0.0109729735661067; // species 40: A1CHO result += y[40] * - (-4.47171048e+00 + 6.92891889e-02 * T - 4.32603509e-05 * T2 + + (-3.47171048e+00 + 6.92891889e-02 * T - 4.32603509e-05 * T2 + 3.43871096e-09 * T3 + 4.81010261e-12 * T4) * 0.0094229392031963; // species 41: A1CH3 result += y[41] * - (-5.54072038e+00 + 6.85427145e-02 * T - 3.57113024e-05 * T2 - + (-4.54072038e+00 + 6.85427145e-02 * T - 3.57113024e-05 * T2 - 4.19397642e-09 * T3 + 7.41779795e-12 * T4) * 0.0108529319195581; // species 42: C7H15 result += y[42] * - (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + (-3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * 0.0100809500287307; // species 43: N-C7H16 result += y[43] * - (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + (-1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * 0.0099795419390250; // species 44: A1C2H* result += y[44] * - (-5.42757639e+00 + 8.36668645e-02 * T - 8.70106362e-05 * T2 + + (-4.42757639e+00 + 8.36668645e-02 * T - 8.70106362e-05 * T2 + 4.70285661e-08 * T3 - 1.01816985e-11 * T4) * 0.0098884581915988; // species 45: A2- result += y[45] * - (-9.02718034e+00 + 1.02924518e-01 * T - 8.34272010e-05 * T2 + + (-8.02718034e+00 + 1.02924518e-01 * T - 8.34272010e-05 * T2 + 2.72135383e-08 * T3 - 7.24559554e-13 * T4) * 0.0078637371624491; // species 46: A1C2H result += y[46] * - (-6.21036925e+00 + 8.65551944e-02 * T - 8.45007483e-05 * T2 + + (-5.21036925e+00 + 8.65551944e-02 * T - 8.45007483e-05 * T2 + 4.21920706e-08 * T3 - 8.16766167e-12 * T4) * 0.0097908670791885; } else { // species 0: N2 result += y[0] * - (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; // species 1: S-CH2 result += y[1] * - (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * 0.0712910814857061; // species 2: T-CH2 result += y[2] * - (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * 0.0712910814857061; // species 3: O result += y[3] * - (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * 0.0625039064941559; // species 4: H2 result += y[4] * - (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * 0.4960317460317460; // species 5: H result += y[5] * - (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * 0.9920634920634921; // species 6: OH result += y[6] * - (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * 0.0587993179279120; // species 7: H2O result += y[7] * - (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * 0.0555092978073827; // species 8: O2 result += y[8] * - (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * 0.0312519532470779; // species 9: HO2 result += y[9] * - (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * 0.0302975216627280; // species 10: CH result += y[10] * - (+1.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - + (+2.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * 0.0768108149627468; // species 11: CO result += y[11] * - (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * 0.0357015351660121; // species 12: HCO result += y[12] * - (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * 0.0344613688055690; // species 13: CH2O result += y[13] * - (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * 0.0333044694598015; // species 14: CH3 result += y[14] * - (+1.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + + (+2.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + 3.07297900e-10 * T3 - 1.79174160e-14 * T4) * 0.0665114732291320; // species 15: CO2 result += y[15] * - (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * 0.0227226249176305; // species 16: CH4 result += y[16] * - (+6.53262260e-01 + 1.00263099e-02 * T - 3.31661238e-06 * T2 + + (+1.65326226e+00 + 1.00263099e-02 * T - 3.31661238e-06 * T2 + 5.36483138e-10 * T3 - 3.14696758e-14 * T4) * 0.0623324814560868; // species 17: C2H3 result += y[17] * - (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * 0.0369740442209569; // species 18: C2H4 result += y[18] * - (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * 0.0356455407428531; // species 19: C2H5 result += y[19] * - (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * 0.0344091941366733; // species 20: C2H result += y[20] * - (+2.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + + (+3.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * 0.0399520575309628; // species 21: HCCO result += y[21] * - (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * 0.0243730044602598; // species 22: C2H2 result += y[22] * - (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * 0.0384054074813734; // species 23: C3H3 result += y[23] * - (+5.14915291e+00 + 9.34063166e-03 * T - 3.75055354e-06 * T2 + + (+6.14915291e+00 + 9.34063166e-03 * T - 3.75055354e-06 * T2 + 6.90156316e-10 * T3 - 4.60824994e-14 * T4) * 0.0256036049875823; // species 24: A-C3H5 result += y[24] * - (+1.28794927e+00 + 2.36401575e-02 * T - 1.27891450e-05 * T2 + + (+2.28794927e+00 + 2.36401575e-02 * T - 1.27891450e-05 * T2 + 3.36838540e-09 * T3 - 3.47449449e-13 * T4) * 0.0243468945535997; // species 25: N-C3H7 result += y[25] * - (+6.70404050e+00 + 1.60415400e-02 * T - 5.28159670e-06 * T2 + + (+7.70404050e+00 + 1.60415400e-02 * T - 5.28159670e-06 * T2 + 7.62544030e-10 * T3 - 3.93534620e-14 * T4) * 0.0232077792476038; // species 26: C2H6 result += y[26] * - (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * 0.0332557366145660; // species 27: P-C3H4 result += y[27] * - (+1.81460543e+00 + 1.85524496e-02 * T - 9.55026768e-06 * T2 + + (+2.81460543e+00 + 1.85524496e-02 * T - 9.55026768e-06 * T2 + 2.39951370e-09 * T3 - 2.37485257e-13 * T4) * 0.0249594409085237; // species 28: A-C3H4 result += y[28] * - (+1.56128757e+00 + 1.95080128e-02 * T - 1.04061366e-05 * T2 + + (+2.56128757e+00 + 1.95080128e-02 * T - 1.04061366e-05 * T2 + 2.70165173e-09 * T3 - 2.75074329e-13 * T4) * 0.0249594409085237; // species 29: A1 result += y[29] * - (-1.20624061e+00 + 4.64122440e-02 * T - 2.77653536e-05 * T2 + + (-2.06240612e-01 + 4.64122440e-02 * T - 2.77653536e-05 * T2 + 7.88910537e-09 * T3 - 8.60365259e-13 * T4) * 0.0128018024937911; // species 30: A1- result += y[30] * - (+3.80163360e-01 + 4.04032009e-02 * T - 2.42250885e-05 * T2 + + (+1.38016336e+00 + 4.04032009e-02 * T - 2.42250885e-05 * T2 + 6.88723321e-09 * T3 - 7.50960802e-13 * T4) * 0.0129691593390916; // species 31: C5H5 result += y[31] * - (+3.21464919e+00 + 2.71834728e-02 * T - 1.33173209e-05 * T2 + + (+4.21464919e+00 + 2.71834728e-02 * T - 1.33173209e-05 * T2 + 3.08980119e-09 * T3 - 2.77879873e-13 * T4) * 0.0153621629925494; // species 32: C3H6 result += y[32] * - (-5.28302018e-01 + 2.89513070e-02 * T - 1.56601819e-05 * T2 + + (+4.71697982e-01 + 2.89513070e-02 * T - 1.56601819e-05 * T2 + 4.11443199e-09 * T3 - 4.23075141e-13 * T4) * 0.0237636938285687; // species 33: C4H8 result += y[33] * - (+2.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + + (+3.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + 2.39744017e-09 * T3 + 0.00000000e+00 * T4) * 0.0178227703714265; // species 34: C5H6 result += y[34] * - (-7.69462538e-01 + 4.09571826e-02 * T - 2.41588958e-05 * T2 + + (+2.30537462e-01 + 4.09571826e-02 * T - 2.41588958e-05 * T2 + 6.79763480e-09 * T3 - 7.36374421e-13 * T4) * 0.0151279064490265; // species 35: A2 result += y[35] * - (+7.68262750e-01 + 6.89143506e-02 * T - 4.14322176e-05 * T2 + + (+1.76826275e+00 + 6.89143506e-02 * T - 4.14322176e-05 * T2 + 1.17914309e-08 * T3 - 1.28597061e-12 * T4) * 0.0078018942999360; // species 36: C5H10 result += y[36] * - (+2.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + + (+3.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + 3.06155241e-09 * T3 + 0.00000000e+00 * T4) * 0.0142582162971412; // species 37: C5H11 result += y[37] * - (+3.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + + (+4.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + 3.04124763e-09 * T3 + 0.00000000e+00 * T4) * 0.0140561966743039; // species 38: A1C2H2 result += y[38] * - (+4.85935080e+00 + 4.72571459e-02 * T - 2.69864733e-05 * T2 + + (+5.85935080e+00 + 4.72571459e-02 * T - 2.69864733e-05 * T2 + 7.35311775e-09 * T3 - 7.74900830e-13 * T4) * 0.0096951834328706; // species 39: A1CH2 result += y[39] * - (+2.30049696e+00 + 4.80055340e-02 * T - 2.78443022e-05 * T2 + + (+3.30049696e+00 + 4.80055340e-02 * T - 2.78443022e-05 * T2 + 7.72371356e-09 * T3 - 8.27154136e-13 * T4) * 0.0109729735661067; // species 40: A1CHO result += y[40] * - (+8.73557560e-01 + 5.26231551e-02 * T - 3.17644962e-05 * T2 + + (+1.87355756e+00 + 5.26231551e-02 * T - 3.17644962e-05 * T2 + 9.06403069e-09 * T3 - 9.90306123e-13 * T4) * 0.0094229392031963; // species 41: A1CH3 result += y[41] * - (-2.01117220e+00 + 5.85301912e-02 * T - 3.47595069e-05 * T2 + + (-1.01117220e+00 + 5.85301912e-02 * T - 3.47595069e-05 * T2 + 9.82180993e-09 * T3 - 1.06680870e-12 * T4) * 0.0108529319195581; // species 42: C7H15 result += y[42] * - (+2.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + + (+3.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + 5.17418142e-09 * T3 + 0.00000000e+00 * T4) * 0.0100809500287307; // species 43: N-C7H16 result += y[43] * - (+4.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + + (+5.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + 4.93726726e-09 * T3 + 0.00000000e+00 * T4) * 0.0099795419390250; // species 44: A1C2H* result += y[44] * - (+6.23812069e+00 + 3.83812109e-02 * T - 2.18850731e-05 * T2 + + (+7.23812069e+00 + 3.83812109e-02 * T - 2.18850731e-05 * T2 + 5.97161247e-09 * T3 - 6.30351467e-13 * T4) * 0.0098884581915988; // species 45: A2- result += y[45] * - (+2.22892303e+00 + 6.31264486e-02 * T - 3.80582381e-05 * T2 + + (+3.22892303e+00 + 6.31264486e-02 * T - 3.80582381e-05 * T2 + 1.08454069e-08 * T3 - 1.18342512e-12 * T4) * 0.0078637371624491; // species 46: A1C2H result += y[46] * - (+4.81520488e+00 + 4.40872933e-02 * T - 2.52053858e-05 * T2 + + (+5.81520488e+00 + 4.40872933e-02 * T - 2.52053858e-05 * T2 + 6.90275228e-09 * T3 - 7.31378908e-13 * T4) * 0.0097908670791885; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[47]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[47]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 47; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 - result += - y[0] * - (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * - 0.0356964374955379; + result += y[0] * + (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * + 0.0356964374955379; // species 1: S-CH2 - result += - y[1] * - (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * - 0.0712910814857061; + result += y[1] * + (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * + 0.0712910814857061; // species 2: T-CH2 - result += - y[2] * - (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * - 0.0712910814857061; + result += y[2] * + (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * + 0.0712910814857061; // species 3: O - result += - y[3] * - (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * - 0.0625039064941559; + result += y[3] * + (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * + 0.0625039064941559; // species 4: H2 - result += - y[4] * - (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + - 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * - 0.4960317460317460; + result += y[4] * + (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * + 0.4960317460317460; // species 5: H - result += - y[5] * - (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + - 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[5] * + (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * + 0.9920634920634921; // species 6: OH - result += - y[6] * - (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * - 0.0587993179279120; + result += y[6] * + (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * + 0.0587993179279120; // species 7: H2O - result += - y[7] * - (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * - 0.0555092978073827; + result += y[7] * + (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * + 0.0555092978073827; // species 8: O2 - result += - y[8] * - (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * - 0.0312519532470779; + result += y[8] * + (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * + 0.0312519532470779; // species 9: HO2 - result += - y[9] * - (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * - 0.0302975216627280; + result += y[9] * + (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * + 0.0302975216627280; // species 10: CH - result += - y[10] * - (+3.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + - 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * - 0.0768108149627468; + result += y[10] * + (+2.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + + 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * + 0.0768108149627468; // species 11: CO - result += - y[11] * - (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + - 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * - 0.0357015351660121; + result += y[11] * + (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * + 0.0357015351660121; // species 12: HCO - result += - y[12] * - (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * - 0.0344613688055690; + result += y[12] * + (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * + 0.0344613688055690; // species 13: CH2O - result += - y[13] * - (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * - 0.0333044694598015; + result += y[13] * + (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * + 0.0333044694598015; // species 14: CH3 - result += - y[14] * - (+3.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - - 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + 1.64227160e+04 * invT) * - 0.0665114732291320; + result += y[14] * + (+2.65717970e+00 + 2.12659790e-03 * T + 5.45838830e-06 * T2 - + 6.61810030e-09 * T3 + 2.46570740e-12 * T4) * + 0.0665114732291320; // species 15: CO2 - result += - y[15] * - (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + - 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * - 0.0227226249176305; + result += y[15] * + (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * + 0.0227226249176305; // species 16: CH4 - result += - y[16] * - (+5.14911468e+00 - 6.83110045e-03 * T + 1.63817974e-05 * T2 - - 1.21061692e-08 * T3 + 3.33206882e-12 * T4 - 1.02465983e+04 * invT) * - 0.0623324814560868; + result += y[16] * + (+4.14911468e+00 - 1.36622009e-02 * T + 4.91453921e-05 * T2 - + 4.84246767e-08 * T3 + 1.66603441e-11 * T4) * + 0.0623324814560868; // species 17: C2H3 - result += - y[17] * - (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * - 0.0369740442209569; + result += y[17] * + (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * + 0.0369740442209569; // species 18: C2H4 - result += - y[18] * - (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * - 0.0356455407428531; + result += y[18] * + (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * + 0.0356455407428531; // species 19: C2H5 - result += - y[19] * - (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * - 0.0344091941366733; + result += y[19] * + (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * + 0.0344091941366733; // species 20: C2H - result += - y[20] * - (+2.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + - 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * - 0.0399520575309628; + result += y[20] * + (+1.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + + 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * + 0.0399520575309628; // species 21: HCCO - result += - y[21] * - (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + - 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * - 0.0243730044602598; + result += y[21] * + (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * + 0.0243730044602598; // species 22: C2H2 - result += - y[22] * - (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + - 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * - 0.0384054074813734; - // species 23: C3H3 - result += - y[23] * - (+1.40299238e+00 + 1.50886664e-02 * T - 1.32816458e-05 * T2 + - 7.33836572e-09 * T3 - 1.74110916e-12 * T4 + 3.93108220e+04 * invT) * - 0.0256036049875823; + result += y[22] * + (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * + 0.0384054074813734; + // species 23: C3H3 + result += y[23] * + (+4.02992380e-01 + 3.01773327e-02 * T - 3.98449373e-05 * T2 + + 2.93534629e-08 * T3 - 8.70554579e-12 * T4) * + 0.0256036049875823; // species 24: A-C3H5 - result += - y[24] * - (-1.03516444e+00 + 1.87521683e-02 * T - 1.08793747e-05 * T2 + - 3.69156533e-09 * T3 - 4.87482308e-13 * T4 + 1.88792254e+04 * invT) * - 0.0243468945535997; + result += y[24] * + (-2.03516444e+00 + 3.75043366e-02 * T - 3.26381242e-05 * T2 + + 1.47662613e-08 * T3 - 2.43741154e-12 * T4) * + 0.0243468945535997; // species 25: N-C3H7 - result += - y[25] * - (+1.04754730e+00 + 1.30038970e-02 * T + 7.85408400e-07 * T2 - - 4.89807925e-09 * T3 + 1.87360232e-12 * T4 + 1.06326370e+04 * invT) * - 0.0232077792476038; + result += y[25] * + (+4.75473000e-02 + 2.60077940e-02 * T + 2.35622520e-06 * T2 - + 1.95923170e-08 * T3 + 9.36801160e-12 * T4) * + 0.0232077792476038; // species 26: C2H6 - result += - y[26] * - (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * - 0.0332557366145660; + result += y[26] * + (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * + 0.0332557366145660; // species 27: P-C3H4 - result += - y[27] * - (+1.46175323e+00 + 1.23013301e-02 * T - 6.34064650e-06 * T2 + - 2.15090855e-09 * T3 - 3.33458480e-13 * T4 + 2.09209793e+04 * invT) * - 0.0249594409085237; + result += y[27] * + (+4.61753230e-01 + 2.46026602e-02 * T - 1.90219395e-05 * T2 + + 8.60363422e-09 * T3 - 1.66729240e-12 * T4) * + 0.0249594409085237; // species 28: A-C3H4 - result += - y[28] * - (+3.68928265e-01 + 1.44675699e-02 * T - 8.14621360e-06 * T2 + - 2.81367915e-09 * T3 - 4.06080524e-13 * T4 + 2.17585256e+04 * invT) * - 0.0249594409085237; + result += y[28] * + (-6.31071735e-01 + 2.89351397e-02 * T - 2.44386408e-05 * T2 + + 1.12547166e-08 * T3 - 2.03040262e-12 * T4) * + 0.0249594409085237; // species 29: A1 - result += - y[29] * - (-5.51558393e+00 + 3.22726613e-02 * T - 1.47134309e-05 * T2 + - 1.86928040e-09 * T3 + 6.20564508e-13 * T4 + 9.11031457e+03 * invT) * - 0.0128018024937911; + result += y[29] * + (-6.51558393e+00 + 6.45453225e-02 * T - 4.41402928e-05 * T2 + + 7.47712161e-09 * T3 + 3.10282254e-12 * T4) * + 0.0128018024937911; // species 30: A1- - result += - y[30] * - (-4.87654845e+00 + 3.13402891e-02 * T - 1.62467429e-05 * T2 + - 3.52805717e-09 * T3 + 1.03703662e-13 * T4 + 3.99269438e+04 * invT) * - 0.0129691593390916; + result += y[30] * + (-5.87654845e+00 + 6.26805782e-02 * T - 4.87402286e-05 * T2 + + 1.41122287e-08 * T3 + 5.18518312e-13 * T4) * + 0.0129691593390916; // species 31: C5H5 - result += - y[31] * - (-7.37844042e+00 + 4.86195909e-02 * T - 5.65263793e-05 * T2 + - 3.79546668e-08 * T3 - 1.02415096e-11 * T4 + 3.05514662e+04 * invT) * - 0.0153621629925494; + result += y[31] * + (-8.37844042e+00 + 9.72391818e-02 * T - 1.69579138e-04 * T2 + + 1.51818667e-07 * T3 - 5.12075479e-11 * T4) * + 0.0153621629925494; // species 32: C3H6 - result += - y[32] * - (-2.29261670e-03 + 1.55130533e-02 * T - 5.57171827e-06 * T2 + - 4.73985425e-10 * T3 + 2.49915830e-13 * T4 + 1.13437406e+03 * invT) * - 0.0237636938285687; + result += y[32] * + (-1.00229262e+00 + 3.10261065e-02 * T - 1.67151548e-05 * T2 + + 1.89594170e-09 * T3 + 1.24957915e-12 * T4) * + 0.0237636938285687; // species 33: C4H8 - result += - y[33] * - (-8.31372089e-01 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + - 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * - 0.0178227703714265; + result += y[33] * + (-1.83137209e+00 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + + 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * + 0.0178227703714265; // species 34: C5H6 - result += - y[34] * - (-5.13691194e+00 + 3.03476727e-02 * T - 1.53517612e-05 * T2 + - 3.21143002e-09 * T3 + 1.48242970e-13 * T4 + 1.53675713e+04 * invT) * - 0.0151279064490265; + result += y[34] * + (-6.13691194e+00 + 6.06953453e-02 * T - 4.60552837e-05 * T2 + + 1.28457201e-08 * T3 + 7.41214852e-13 * T4) * + 0.0151279064490265; // species 35: A2 - result += - y[35] * - (-8.72434585e+00 + 5.26880040e-02 * T - 2.67236897e-05 * T2 + - 5.46364935e-09 * T3 + 2.84133212e-13 * T4 + 1.48059774e+04 * invT) * - 0.0078018942999360; + result += y[35] * + (-9.72434585e+00 + 1.05376008e-01 * T - 8.01710690e-05 * T2 + + 2.18545974e-08 * T3 + 1.42066606e-12 * T4) * + 0.0078018942999360; // species 36: C5H10 - result += - y[36] * - (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + - 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * - 0.0142582162971412; + result += y[36] * + (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * + 0.0142582162971412; // species 37: C5H11 - result += - y[37] * - (-9.05255912e-01 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + - 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + 4.83995303e+03 * invT) * - 0.0140561966743039; + result += y[37] * + (-1.90525591e+00 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + + 1.46093470e-08 * T3 - 2.18859615e-12 * T4) * + 0.0140561966743039; // species 38: A1C2H2 - result += - y[38] * - (-6.31199276e+00 + 4.75548971e-02 * T - 3.18784034e-05 * T2 + - 1.24445052e-08 * T3 - 2.04647434e-12 * T4 + 4.57330975e+04 * invT) * - 0.0096951834328706; + result += y[38] * + (-7.31199276e+00 + 9.51097942e-02 * T - 9.56352102e-05 * T2 + + 4.97780207e-08 * T3 - 1.02323717e-11 * T4) * + 0.0096951834328706; // species 39: A1CH2 - result += - y[39] * - (-6.07053038e+00 + 4.17600754e-02 * T - 2.47233361e-05 * T2 + - 7.82884618e-09 * T3 - 8.47341736e-13 * T4 + 2.35894712e+04 * invT) * - 0.0109729735661067; + result += y[39] * + (-7.07053038e+00 + 8.35201507e-02 * T - 7.41700083e-05 * T2 + + 3.13153847e-08 * T3 - 4.23670868e-12 * T4) * + 0.0109729735661067; // species 40: A1CHO - result += - y[40] * - (-3.47171048e+00 + 3.46445945e-02 * T - 1.44201170e-05 * T2 + - 8.59677740e-10 * T3 + 9.62020522e-13 * T4 - 6.14558774e+03 * invT) * - 0.0094229392031963; + result += y[40] * + (-4.47171048e+00 + 6.92891889e-02 * T - 4.32603509e-05 * T2 + + 3.43871096e-09 * T3 + 4.81010261e-12 * T4) * + 0.0094229392031963; // species 41: A1CH3 - result += - y[41] * - (-4.54072038e+00 + 3.42713573e-02 * T - 1.19037675e-05 * T2 - - 1.04849410e-09 * T3 + 1.48355959e-12 * T4 + 4.64121087e+03 * invT) * - 0.0108529319195581; + result += y[41] * + (-5.54072038e+00 + 6.85427145e-02 * T - 3.57113024e-05 * T2 - + 4.19397642e-09 * T3 + 7.41779795e-12 * T4) * + 0.0108529319195581; // species 42: C7H15 - result += - y[42] * - (-3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * - 0.0100809500287307; + result += y[42] * + (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * + 0.0100809500287307; // species 43: N-C7H16 - result += - y[43] * - (-1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + - 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * - 0.0099795419390250; + result += y[43] * + (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * + 0.0099795419390250; // species 44: A1C2H* - result += - y[44] * - (-4.42757639e+00 + 4.18334322e-02 * T - 2.90035454e-05 * T2 + - 1.17571415e-08 * T3 - 2.03633970e-12 * T4 + 6.73302359e+04 * invT) * - 0.0098884581915988; + result += y[44] * + (-5.42757639e+00 + 8.36668645e-02 * T - 8.70106362e-05 * T2 + + 4.70285661e-08 * T3 - 1.01816985e-11 * T4) * + 0.0098884581915988; // species 45: A2- - result += - y[45] * - (-8.02718034e+00 + 5.14622590e-02 * T - 2.78090670e-05 * T2 + - 6.80338458e-09 * T3 - 1.44911911e-13 * T4 + 5.01363344e+04 * invT) * - 0.0078637371624491; + result += y[45] * + (-9.02718034e+00 + 1.02924518e-01 * T - 8.34272010e-05 * T2 + + 2.72135383e-08 * T3 - 7.24559554e-13 * T4) * + 0.0078637371624491; // species 46: A1C2H - result += - y[46] * - (-5.21036925e+00 + 4.32775972e-02 * T - 2.81669161e-05 * T2 + - 1.05480176e-08 * T3 - 1.63353233e-12 * T4 + 3.52488620e+04 * invT) * - 0.0097908670791885; + result += y[46] * + (-6.21036925e+00 + 8.65551944e-02 * T - 8.45007483e-05 * T2 + + 4.21920706e-08 * T3 - 8.16766167e-12 * T4) * + 0.0097908670791885; } else { // species 0: N2 - result += - y[0] * - (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + - 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[0] * + (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; // species 1: S-CH2 - result += - y[1] * - (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + - 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * - 0.0712910814857061; + result += y[1] * + (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * + 0.0712910814857061; // species 2: T-CH2 - result += - y[2] * - (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + - 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * - 0.0712910814857061; + result += y[2] * + (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * + 0.0712910814857061; // species 3: O - result += - y[3] * - (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * - 0.0625039064941559; + result += y[3] * + (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * + 0.0625039064941559; // species 4: H2 - result += - y[4] * - (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * - 0.4960317460317460; + result += y[4] * + (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * + 0.4960317460317460; // species 5: H - result += - y[5] * - (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[5] * + (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * + 0.9920634920634921; // species 6: OH - result += - y[6] * - (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + - 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * - 0.0587993179279120; + result += y[6] * + (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * + 0.0587993179279120; // species 7: H2O - result += - y[7] * - (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * - 0.0555092978073827; + result += y[7] * + (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * + 0.0555092978073827; // species 8: O2 - result += - y[8] * - (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + - 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * - 0.0312519532470779; + result += y[8] * + (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * + 0.0312519532470779; // species 9: HO2 - result += - y[9] * - (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * - 0.0302975216627280; + result += y[9] * + (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * + 0.0302975216627280; // species 10: CH - result += - y[10] * - (+2.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - - 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * - 0.0768108149627468; + result += y[10] * + (+1.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - + 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * + 0.0768108149627468; // species 11: CO - result += - y[11] * - (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + - 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * - 0.0357015351660121; + result += y[11] * + (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * + 0.0357015351660121; // species 12: HCO - result += - y[12] * - (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + - 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * - 0.0344613688055690; + result += y[12] * + (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * + 0.0344613688055690; // species 13: CH2O - result += - y[13] * - (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + - 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * - 0.0333044694598015; + result += y[13] * + (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * + 0.0333044694598015; // species 14: CH3 - result += - y[14] * - (+2.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + - 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + 1.65095130e+04 * invT) * - 0.0665114732291320; + result += y[14] * + (+1.97812060e+00 + 5.79785200e-03 * T - 1.97558000e-06 * T2 + + 3.07297900e-10 * T3 - 1.79174160e-14 * T4) * + 0.0665114732291320; // species 15: CO2 - result += - y[15] * - (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + - 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * - 0.0227226249176305; + result += y[15] * + (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * + 0.0227226249176305; // species 16: CH4 - result += - y[16] * - (+1.65326226e+00 + 5.01315495e-03 * T - 1.10553746e-06 * T2 + - 1.34120785e-10 * T3 - 6.29393516e-15 * T4 - 1.00095936e+04 * invT) * - 0.0623324814560868; + result += y[16] * + (+6.53262260e-01 + 1.00263099e-02 * T - 3.31661238e-06 * T2 + + 5.36483138e-10 * T3 - 3.14696758e-14 * T4) * + 0.0623324814560868; // species 17: C2H3 - result += - y[17] * - (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + - 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * - 0.0369740442209569; + result += y[17] * + (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * + 0.0369740442209569; // species 18: C2H4 - result += - y[18] * - (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + - 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * - 0.0356455407428531; + result += y[18] * + (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * + 0.0356455407428531; // species 19: C2H5 - result += - y[19] * - (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + - 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * - 0.0344091941366733; + result += y[19] * + (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * + 0.0344091941366733; // species 20: C2H - result += - y[20] * - (+3.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + - 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * - 0.0399520575309628; + result += y[20] * + (+2.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + + 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * + 0.0399520575309628; // species 21: HCCO - result += - y[21] * - (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + - 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * - 0.0243730044602598; + result += y[21] * + (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * + 0.0243730044602598; // species 22: C2H2 - result += - y[22] * - (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + - 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * - 0.0384054074813734; + result += y[22] * + (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * + 0.0384054074813734; // species 23: C3H3 - result += - y[23] * - (+6.14915291e+00 + 4.67031583e-03 * T - 1.25018451e-06 * T2 + - 1.72539079e-10 * T3 - 9.21649988e-15 * T4 + 3.83854848e+04 * invT) * - 0.0256036049875823; + result += y[23] * + (+5.14915291e+00 + 9.34063166e-03 * T - 3.75055354e-06 * T2 + + 6.90156316e-10 * T3 - 4.60824994e-14 * T4) * + 0.0256036049875823; // species 24: A-C3H5 - result += - y[24] * - (+2.28794927e+00 + 1.18200788e-02 * T - 4.26304833e-06 * T2 + - 8.42096350e-10 * T3 - 6.94898898e-14 * T4 + 1.83033514e+04 * invT) * - 0.0243468945535997; + result += y[24] * + (+1.28794927e+00 + 2.36401575e-02 * T - 1.27891450e-05 * T2 + + 3.36838540e-09 * T3 - 3.47449449e-13 * T4) * + 0.0243468945535997; // species 25: N-C3H7 - result += - y[25] * - (+7.70404050e+00 + 8.02077000e-03 * T - 1.76053223e-06 * T2 + - 1.90636007e-10 * T3 - 7.87069240e-15 * T4 + 8.29795310e+03 * invT) * - 0.0232077792476038; + result += y[25] * + (+6.70404050e+00 + 1.60415400e-02 * T - 5.28159670e-06 * T2 + + 7.62544030e-10 * T3 - 3.93534620e-14 * T4) * + 0.0232077792476038; // species 26: C2H6 - result += - y[26] * - (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + - 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * - 0.0332557366145660; + result += y[26] * + (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * + 0.0332557366145660; // species 27: P-C3H4 - result += - y[27] * - (+2.81460543e+00 + 9.27622480e-03 * T - 3.18342256e-06 * T2 + - 5.99878425e-10 * T3 - 4.74970514e-14 * T4 + 2.07010771e+04 * invT) * - 0.0249594409085237; + result += y[27] * + (+1.81460543e+00 + 1.85524496e-02 * T - 9.55026768e-06 * T2 + + 2.39951370e-09 * T3 - 2.37485257e-13 * T4) * + 0.0249594409085237; // species 28: A-C3H4 - result += - y[28] * - (+2.56128757e+00 + 9.75400640e-03 * T - 3.46871220e-06 * T2 + - 6.75412933e-10 * T3 - 5.50148658e-14 * T4 + 2.13894289e+04 * invT) * - 0.0249594409085237; + result += y[28] * + (+1.56128757e+00 + 1.95080128e-02 * T - 1.04061366e-05 * T2 + + 2.70165173e-09 * T3 - 2.75074329e-13 * T4) * + 0.0249594409085237; // species 29: A1 - result += - y[29] * - (-2.06240612e-01 + 2.32061220e-02 * T - 9.25511787e-06 * T2 + - 1.97227634e-09 * T3 - 1.72073052e-13 * T4 + 8.09883905e+03 * invT) * - 0.0128018024937911; + result += y[29] * + (-1.20624061e+00 + 4.64122440e-02 * T - 2.77653536e-05 * T2 + + 7.88910537e-09 * T3 - 8.60365259e-13 * T4) * + 0.0128018024937911; // species 30: A1- - result += - y[30] * - (+1.38016336e+00 + 2.02016004e-02 * T - 8.07502950e-06 * T2 + - 1.72180830e-09 * T3 - 1.50192160e-13 * T4 + 3.86973520e+04 * invT) * - 0.0129691593390916; + result += y[30] * + (+3.80163360e-01 + 4.04032009e-02 * T - 2.42250885e-05 * T2 + + 6.88723321e-09 * T3 - 7.50960802e-13 * T4) * + 0.0129691593390916; // species 31: C5H5 - result += - y[31] * - (+4.21464919e+00 + 1.35917364e-02 * T - 4.43910697e-06 * T2 + - 7.72450297e-10 * T3 - 5.55759746e-14 * T4 + 2.88952416e+04 * invT) * - 0.0153621629925494; + result += y[31] * + (+3.21464919e+00 + 2.71834728e-02 * T - 1.33173209e-05 * T2 + + 3.08980119e-09 * T3 - 2.77879873e-13 * T4) * + 0.0153621629925494; // species 32: C3H6 - result += - y[32] * - (+4.71697982e-01 + 1.44756535e-02 * T - 5.22006063e-06 * T2 + - 1.02860800e-09 * T3 - 8.46150282e-14 * T4 + 1.12603387e+03 * invT) * - 0.0237636938285687; + result += y[32] * + (-5.28302018e-01 + 2.89513070e-02 * T - 1.56601819e-05 * T2 + + 4.11443199e-09 * T3 - 4.23075141e-13 * T4) * + 0.0237636938285687; // species 33: C4H8 - result += - y[33] * - (+3.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + - 5.99360043e-10 * T3 + 0.00000000e+00 * T4 - 2.52177534e+03 * invT) * - 0.0178227703714265; + result += y[33] * + (+2.04470367e+00 + 3.27451765e-02 * T - 1.45363237e-05 * T2 + + 2.39744017e-09 * T3 + 0.00000000e+00 * T4) * + 0.0178227703714265; // species 34: C5H6 - result += - y[34] * - (+2.30537462e-01 + 2.04785913e-02 * T - 8.05296527e-06 * T2 + - 1.69940870e-09 * T3 - 1.47274884e-13 * T4 + 1.43779465e+04 * invT) * - 0.0151279064490265; + result += y[34] * + (-7.69462538e-01 + 4.09571826e-02 * T - 2.41588958e-05 * T2 + + 6.79763480e-09 * T3 - 7.36374421e-13 * T4) * + 0.0151279064490265; // species 35: A2 - result += - y[35] * - (+1.76826275e+00 + 3.44571753e-02 * T - 1.38107392e-05 * T2 + - 2.94785772e-09 * T3 - 2.57194122e-13 * T4 + 1.26883657e+04 * invT) * - 0.0078018942999360; + result += y[35] * + (+7.68262750e-01 + 6.89143506e-02 * T - 4.14322176e-05 * T2 + + 1.17914309e-08 * T3 - 1.28597061e-12 * T4) * + 0.0078018942999360; // species 36: C5H10 - result += - y[36] * - (+3.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + - 7.65388102e-10 * T3 + 0.00000000e+00 * T4 - 5.70112071e+03 * invT) * - 0.0142582162971412; + result += y[36] * + (+2.98580522e+00 + 4.12429986e-02 * T - 1.84390497e-05 * T2 + + 3.06155241e-09 * T3 + 0.00000000e+00 * T4) * + 0.0142582162971412; // species 37: C5H11 - result += - y[37] * - (+4.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + - 7.60311908e-10 * T3 + 0.00000000e+00 * T4 + 3.43475468e+03 * invT) * - 0.0140561966743039; + result += y[37] * + (+3.88920629e+00 + 4.22834537e-02 * T - 1.85843100e-05 * T2 + + 3.04124763e-09 * T3 + 0.00000000e+00 * T4) * + 0.0140561966743039; // species 38: A1C2H2 - result += - y[38] * - (+5.85935080e+00 + 2.36285729e-02 * T - 8.99549110e-06 * T2 + - 1.83827944e-09 * T3 - 1.54980166e-13 * T4 + 4.33198974e+04 * invT) * - 0.0096951834328706; + result += y[38] * + (+4.85935080e+00 + 4.72571459e-02 * T - 2.69864733e-05 * T2 + + 7.35311775e-09 * T3 - 7.74900830e-13 * T4) * + 0.0096951834328706; // species 39: A1CH2 - result += - y[39] * - (+3.30049696e+00 + 2.40027670e-02 * T - 9.28143407e-06 * T2 + - 1.93092839e-09 * T3 - 1.65430827e-13 * T4 + 2.17498572e+04 * invT) * - 0.0109729735661067; + result += y[39] * + (+2.30049696e+00 + 4.80055340e-02 * T - 2.78443022e-05 * T2 + + 7.72371356e-09 * T3 - 8.27154136e-13 * T4) * + 0.0109729735661067; // species 40: A1CHO - result += - y[40] * - (+1.87355756e+00 + 2.63115775e-02 * T - 1.05881654e-05 * T2 + - 2.26600767e-09 * T3 - 1.98061225e-13 * T4 - 7.23603865e+03 * invT) * - 0.0094229392031963; + result += y[40] * + (+8.73557560e-01 + 5.26231551e-02 * T - 3.17644962e-05 * T2 + + 9.06403069e-09 * T3 - 9.90306123e-13 * T4) * + 0.0094229392031963; // species 41: A1CH3 - result += - y[41] * - (-1.01117220e+00 + 2.92650956e-02 * T - 1.15865023e-05 * T2 + - 2.45545248e-09 * T3 - 2.13361740e-13 * T4 + 3.99363395e+03 * invT) * - 0.0108529319195581; + result += y[41] * + (-2.01117220e+00 + 5.85301912e-02 * T - 3.47595069e-05 * T2 + + 9.82180993e-09 * T3 - 1.06680870e-12 * T4) * + 0.0108529319195581; // species 42: C7H15 - result += - y[42] * - (+3.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + - 1.29354536e-09 * T3 + 0.00000000e+00 * T4 - 3.37018357e+03 * invT) * - 0.0100809500287307; + result += y[42] * + (+2.74721159e+00 + 6.49345162e-02 * T - 3.01341025e-05 * T2 + + 5.17418142e-09 * T3 + 0.00000000e+00 * T4) * + 0.0100809500287307; // species 43: N-C7H16 - result += - y[43] * - (+5.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + - 1.23431681e-09 * T3 + 0.00000000e+00 * T4 - 2.72533890e+04 * invT) * - 0.0099795419390250; + result += y[43] * + (+4.14079241e+00 + 6.53078671e-02 * T - 2.94827624e-05 * T2 + + 4.93726726e-09 * T3 + 0.00000000e+00 * T4) * + 0.0099795419390250; // species 44: A1C2H* - result += - y[44] * - (+7.23812069e+00 + 1.91906054e-02 * T - 7.29502437e-06 * T2 + - 1.49290312e-09 * T3 - 1.26070293e-13 * T4 + 6.49528135e+04 * invT) * - 0.0098884581915988; + result += y[44] * + (+6.23812069e+00 + 3.83812109e-02 * T - 2.18850731e-05 * T2 + + 5.97161247e-09 * T3 - 6.30351467e-13 * T4) * + 0.0098884581915988; // species 45: A2- - result += - y[45] * - (+3.22892303e+00 + 3.15632243e-02 * T - 1.26860794e-05 * T2 + - 2.71135172e-09 * T3 - 2.36685024e-13 * T4 + 4.78400840e+04 * invT) * - 0.0078637371624491; + result += y[45] * + (+2.22892303e+00 + 6.31264486e-02 * T - 3.80582381e-05 * T2 + + 1.08454069e-08 * T3 - 1.18342512e-12 * T4) * + 0.0078637371624491; // species 46: A1C2H - result += - y[46] * - (+5.81520488e+00 + 2.20436466e-02 * T - 8.40179527e-06 * T2 + - 1.72568807e-09 * T3 - 1.46275782e-13 * T4 + 3.30271906e+04 * invT) * - 0.0097908670791885; + result += y[46] * + (+4.81520488e+00 + 4.40872933e-02 * T - 2.52053858e-05 * T2 + + 6.90275228e-09 * T3 - 7.31378908e-13 * T4) * + 0.0097908670791885; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[47]; // temporary energy array + amrex::Real hml[47]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 47; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -4829,7500 +4524,7805 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: N2 result += y[0] * - (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * 0.0356964374955379; // species 1: S-CH2 result += y[1] * - (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * 0.0712910814857061; // species 2: T-CH2 result += y[2] * - (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * 0.0712910814857061; // species 3: O result += y[3] * - (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * 0.0625039064941559; // species 4: H2 result += y[4] * - (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * 0.4960317460317460; // species 5: H result += y[5] * - (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 6: OH result += y[6] * - (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * 0.0587993179279120; // species 7: H2O result += y[7] * - (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * 0.0555092978073827; // species 8: O2 result += y[8] * - (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * 0.0312519532470779; // species 9: HO2 result += y[9] * - (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * 0.0302975216627280; // species 10: CH result += y[10] * - (+2.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + + (+3.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * 0.0768108149627468; // species 11: CO result += y[11] * - (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * 0.0357015351660121; // species 12: HCO result += y[12] * - (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * 0.0344613688055690; // species 13: CH2O result += y[13] * - (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * 0.0333044694598015; // species 14: CH3 result += y[14] * - (+2.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - + (+3.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + 1.64227160e+04 * invT) * 0.0665114732291320; // species 15: CO2 result += y[15] * - (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * 0.0227226249176305; // species 16: CH4 result += y[16] * - (+4.14911468e+00 - 6.83110045e-03 * T + 1.63817974e-05 * T2 - + (+5.14911468e+00 - 6.83110045e-03 * T + 1.63817974e-05 * T2 - 1.21061692e-08 * T3 + 3.33206882e-12 * T4 - 1.02465983e+04 * invT) * 0.0623324814560868; // species 17: C2H3 result += y[17] * - (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * 0.0369740442209569; // species 18: C2H4 result += y[18] * - (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * 0.0356455407428531; // species 19: C2H5 result += y[19] * - (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * 0.0344091941366733; // species 20: C2H result += y[20] * - (+1.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + + (+2.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * 0.0399520575309628; // species 21: HCCO result += y[21] * - (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * 0.0243730044602598; // species 22: C2H2 result += y[22] * - (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * 0.0384054074813734; // species 23: C3H3 result += y[23] * - (+4.02992380e-01 + 1.50886664e-02 * T - 1.32816458e-05 * T2 + + (+1.40299238e+00 + 1.50886664e-02 * T - 1.32816458e-05 * T2 + 7.33836572e-09 * T3 - 1.74110916e-12 * T4 + 3.93108220e+04 * invT) * 0.0256036049875823; // species 24: A-C3H5 result += y[24] * - (-2.03516444e+00 + 1.87521683e-02 * T - 1.08793747e-05 * T2 + + (-1.03516444e+00 + 1.87521683e-02 * T - 1.08793747e-05 * T2 + 3.69156533e-09 * T3 - 4.87482308e-13 * T4 + 1.88792254e+04 * invT) * 0.0243468945535997; // species 25: N-C3H7 result += y[25] * - (+4.75473000e-02 + 1.30038970e-02 * T + 7.85408400e-07 * T2 - + (+1.04754730e+00 + 1.30038970e-02 * T + 7.85408400e-07 * T2 - 4.89807925e-09 * T3 + 1.87360232e-12 * T4 + 1.06326370e+04 * invT) * 0.0232077792476038; // species 26: C2H6 result += y[26] * - (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * 0.0332557366145660; // species 27: P-C3H4 result += y[27] * - (+4.61753230e-01 + 1.23013301e-02 * T - 6.34064650e-06 * T2 + + (+1.46175323e+00 + 1.23013301e-02 * T - 6.34064650e-06 * T2 + 2.15090855e-09 * T3 - 3.33458480e-13 * T4 + 2.09209793e+04 * invT) * 0.0249594409085237; // species 28: A-C3H4 result += y[28] * - (-6.31071735e-01 + 1.44675699e-02 * T - 8.14621360e-06 * T2 + + (+3.68928265e-01 + 1.44675699e-02 * T - 8.14621360e-06 * T2 + 2.81367915e-09 * T3 - 4.06080524e-13 * T4 + 2.17585256e+04 * invT) * 0.0249594409085237; // species 29: A1 result += y[29] * - (-6.51558393e+00 + 3.22726613e-02 * T - 1.47134309e-05 * T2 + + (-5.51558393e+00 + 3.22726613e-02 * T - 1.47134309e-05 * T2 + 1.86928040e-09 * T3 + 6.20564508e-13 * T4 + 9.11031457e+03 * invT) * 0.0128018024937911; // species 30: A1- result += y[30] * - (-5.87654845e+00 + 3.13402891e-02 * T - 1.62467429e-05 * T2 + + (-4.87654845e+00 + 3.13402891e-02 * T - 1.62467429e-05 * T2 + 3.52805717e-09 * T3 + 1.03703662e-13 * T4 + 3.99269438e+04 * invT) * 0.0129691593390916; // species 31: C5H5 result += y[31] * - (-8.37844042e+00 + 4.86195909e-02 * T - 5.65263793e-05 * T2 + + (-7.37844042e+00 + 4.86195909e-02 * T - 5.65263793e-05 * T2 + 3.79546668e-08 * T3 - 1.02415096e-11 * T4 + 3.05514662e+04 * invT) * 0.0153621629925494; // species 32: C3H6 result += y[32] * - (-1.00229262e+00 + 1.55130533e-02 * T - 5.57171827e-06 * T2 + + (-2.29261670e-03 + 1.55130533e-02 * T - 5.57171827e-06 * T2 + 4.73985425e-10 * T3 + 2.49915830e-13 * T4 + 1.13437406e+03 * invT) * 0.0237636938285687; // species 33: C4H8 result += y[33] * - (-1.83137209e+00 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + + (-8.31372089e-01 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * 0.0178227703714265; // species 34: C5H6 result += y[34] * - (-6.13691194e+00 + 3.03476727e-02 * T - 1.53517612e-05 * T2 + + (-5.13691194e+00 + 3.03476727e-02 * T - 1.53517612e-05 * T2 + 3.21143002e-09 * T3 + 1.48242970e-13 * T4 + 1.53675713e+04 * invT) * 0.0151279064490265; // species 35: A2 result += y[35] * - (-9.72434585e+00 + 5.26880040e-02 * T - 2.67236897e-05 * T2 + + (-8.72434585e+00 + 5.26880040e-02 * T - 2.67236897e-05 * T2 + 5.46364935e-09 * T3 + 2.84133212e-13 * T4 + 1.48059774e+04 * invT) * 0.0078018942999360; // species 36: C5H10 result += y[36] * - (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * 0.0142582162971412; // species 37: C5H11 result += y[37] * - (-1.90525591e+00 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + + (-9.05255912e-01 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + 4.83995303e+03 * invT) * 0.0140561966743039; // species 38: A1C2H2 result += y[38] * - (-7.31199276e+00 + 4.75548971e-02 * T - 3.18784034e-05 * T2 + + (-6.31199276e+00 + 4.75548971e-02 * T - 3.18784034e-05 * T2 + 1.24445052e-08 * T3 - 2.04647434e-12 * T4 + 4.57330975e+04 * invT) * 0.0096951834328706; // species 39: A1CH2 result += y[39] * - (-7.07053038e+00 + 4.17600754e-02 * T - 2.47233361e-05 * T2 + + (-6.07053038e+00 + 4.17600754e-02 * T - 2.47233361e-05 * T2 + 7.82884618e-09 * T3 - 8.47341736e-13 * T4 + 2.35894712e+04 * invT) * 0.0109729735661067; // species 40: A1CHO result += y[40] * - (-4.47171048e+00 + 3.46445945e-02 * T - 1.44201170e-05 * T2 + + (-3.47171048e+00 + 3.46445945e-02 * T - 1.44201170e-05 * T2 + 8.59677740e-10 * T3 + 9.62020522e-13 * T4 - 6.14558774e+03 * invT) * 0.0094229392031963; // species 41: A1CH3 result += y[41] * - (-5.54072038e+00 + 3.42713573e-02 * T - 1.19037675e-05 * T2 - + (-4.54072038e+00 + 3.42713573e-02 * T - 1.19037675e-05 * T2 - 1.04849410e-09 * T3 + 1.48355959e-12 * T4 + 4.64121087e+03 * invT) * 0.0108529319195581; // species 42: C7H15 result += y[42] * - (-1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + (-3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * 0.0100809500287307; // species 43: N-C7H16 result += y[43] * - (-2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + (-1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * 0.0099795419390250; // species 44: A1C2H* result += y[44] * - (-5.42757639e+00 + 4.18334322e-02 * T - 2.90035454e-05 * T2 + + (-4.42757639e+00 + 4.18334322e-02 * T - 2.90035454e-05 * T2 + 1.17571415e-08 * T3 - 2.03633970e-12 * T4 + 6.73302359e+04 * invT) * 0.0098884581915988; // species 45: A2- result += y[45] * - (-9.02718034e+00 + 5.14622590e-02 * T - 2.78090670e-05 * T2 + + (-8.02718034e+00 + 5.14622590e-02 * T - 2.78090670e-05 * T2 + 6.80338458e-09 * T3 - 1.44911911e-13 * T4 + 5.01363344e+04 * invT) * 0.0078637371624491; // species 46: A1C2H result += y[46] * - (-6.21036925e+00 + 4.32775972e-02 * T - 2.81669161e-05 * T2 + + (-5.21036925e+00 + 4.32775972e-02 * T - 2.81669161e-05 * T2 + 1.05480176e-08 * T3 - 1.63353233e-12 * T4 + 3.52488620e+04 * invT) * 0.0097908670791885; } else { // species 0: N2 result += y[0] * - (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; // species 1: S-CH2 result += y[1] * - (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * 0.0712910814857061; // species 2: T-CH2 result += y[2] * - (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * 0.0712910814857061; // species 3: O result += y[3] * - (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * 0.0625039064941559; // species 4: H2 result += y[4] * - (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * 0.4960317460317460; // species 5: H result += y[5] * - (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 6: OH result += y[6] * - (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * 0.0587993179279120; // species 7: H2O result += y[7] * - (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * 0.0555092978073827; // species 8: O2 result += y[8] * - (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * 0.0312519532470779; // species 9: HO2 result += y[9] * - (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * 0.0302975216627280; // species 10: CH result += y[10] * - (+1.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - + (+2.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * 0.0768108149627468; // species 11: CO result += y[11] * - (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * 0.0357015351660121; // species 12: HCO result += y[12] * - (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * 0.0344613688055690; // species 13: CH2O result += y[13] * - (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * 0.0333044694598015; // species 14: CH3 result += y[14] * - (+1.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + + (+2.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + 1.65095130e+04 * invT) * 0.0665114732291320; // species 15: CO2 result += y[15] * - (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * 0.0227226249176305; // species 16: CH4 result += y[16] * - (+6.53262260e-01 + 5.01315495e-03 * T - 1.10553746e-06 * T2 + + (+1.65326226e+00 + 5.01315495e-03 * T - 1.10553746e-06 * T2 + 1.34120785e-10 * T3 - 6.29393516e-15 * T4 - 1.00095936e+04 * invT) * 0.0623324814560868; // species 17: C2H3 result += y[17] * - (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * 0.0369740442209569; // species 18: C2H4 result += y[18] * - (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * 0.0356455407428531; // species 19: C2H5 result += y[19] * - (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * 0.0344091941366733; // species 20: C2H result += y[20] * - (+2.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + + (+3.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * 0.0399520575309628; // species 21: HCCO result += y[21] * - (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * 0.0243730044602598; // species 22: C2H2 result += y[22] * - (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * 0.0384054074813734; // species 23: C3H3 result += y[23] * - (+5.14915291e+00 + 4.67031583e-03 * T - 1.25018451e-06 * T2 + + (+6.14915291e+00 + 4.67031583e-03 * T - 1.25018451e-06 * T2 + 1.72539079e-10 * T3 - 9.21649988e-15 * T4 + 3.83854848e+04 * invT) * 0.0256036049875823; // species 24: A-C3H5 result += y[24] * - (+1.28794927e+00 + 1.18200788e-02 * T - 4.26304833e-06 * T2 + + (+2.28794927e+00 + 1.18200788e-02 * T - 4.26304833e-06 * T2 + 8.42096350e-10 * T3 - 6.94898898e-14 * T4 + 1.83033514e+04 * invT) * 0.0243468945535997; // species 25: N-C3H7 result += y[25] * - (+6.70404050e+00 + 8.02077000e-03 * T - 1.76053223e-06 * T2 + + (+7.70404050e+00 + 8.02077000e-03 * T - 1.76053223e-06 * T2 + 1.90636007e-10 * T3 - 7.87069240e-15 * T4 + 8.29795310e+03 * invT) * 0.0232077792476038; // species 26: C2H6 result += y[26] * - (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * 0.0332557366145660; // species 27: P-C3H4 result += y[27] * - (+1.81460543e+00 + 9.27622480e-03 * T - 3.18342256e-06 * T2 + + (+2.81460543e+00 + 9.27622480e-03 * T - 3.18342256e-06 * T2 + 5.99878425e-10 * T3 - 4.74970514e-14 * T4 + 2.07010771e+04 * invT) * 0.0249594409085237; // species 28: A-C3H4 result += y[28] * - (+1.56128757e+00 + 9.75400640e-03 * T - 3.46871220e-06 * T2 + + (+2.56128757e+00 + 9.75400640e-03 * T - 3.46871220e-06 * T2 + 6.75412933e-10 * T3 - 5.50148658e-14 * T4 + 2.13894289e+04 * invT) * 0.0249594409085237; // species 29: A1 result += y[29] * - (-1.20624061e+00 + 2.32061220e-02 * T - 9.25511787e-06 * T2 + + (-2.06240612e-01 + 2.32061220e-02 * T - 9.25511787e-06 * T2 + 1.97227634e-09 * T3 - 1.72073052e-13 * T4 + 8.09883905e+03 * invT) * 0.0128018024937911; // species 30: A1- result += y[30] * - (+3.80163360e-01 + 2.02016004e-02 * T - 8.07502950e-06 * T2 + + (+1.38016336e+00 + 2.02016004e-02 * T - 8.07502950e-06 * T2 + 1.72180830e-09 * T3 - 1.50192160e-13 * T4 + 3.86973520e+04 * invT) * 0.0129691593390916; // species 31: C5H5 result += y[31] * - (+3.21464919e+00 + 1.35917364e-02 * T - 4.43910697e-06 * T2 + + (+4.21464919e+00 + 1.35917364e-02 * T - 4.43910697e-06 * T2 + 7.72450297e-10 * T3 - 5.55759746e-14 * T4 + 2.88952416e+04 * invT) * 0.0153621629925494; // species 32: C3H6 result += y[32] * - (-5.28302018e-01 + 1.44756535e-02 * T - 5.22006063e-06 * T2 + + (+4.71697982e-01 + 1.44756535e-02 * T - 5.22006063e-06 * T2 + 1.02860800e-09 * T3 - 8.46150282e-14 * T4 + 1.12603387e+03 * invT) * 0.0237636938285687; // species 33: C4H8 result += y[33] * - (+2.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + + (+3.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + 5.99360043e-10 * T3 + 0.00000000e+00 * T4 - 2.52177534e+03 * invT) * 0.0178227703714265; // species 34: C5H6 result += y[34] * - (-7.69462538e-01 + 2.04785913e-02 * T - 8.05296527e-06 * T2 + + (+2.30537462e-01 + 2.04785913e-02 * T - 8.05296527e-06 * T2 + 1.69940870e-09 * T3 - 1.47274884e-13 * T4 + 1.43779465e+04 * invT) * 0.0151279064490265; // species 35: A2 result += y[35] * - (+7.68262750e-01 + 3.44571753e-02 * T - 1.38107392e-05 * T2 + + (+1.76826275e+00 + 3.44571753e-02 * T - 1.38107392e-05 * T2 + 2.94785772e-09 * T3 - 2.57194122e-13 * T4 + 1.26883657e+04 * invT) * 0.0078018942999360; // species 36: C5H10 result += y[36] * - (+2.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + + (+3.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + 7.65388102e-10 * T3 + 0.00000000e+00 * T4 - 5.70112071e+03 * invT) * 0.0142582162971412; // species 37: C5H11 result += y[37] * - (+3.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + + (+4.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + 7.60311908e-10 * T3 + 0.00000000e+00 * T4 + 3.43475468e+03 * invT) * 0.0140561966743039; // species 38: A1C2H2 result += y[38] * - (+4.85935080e+00 + 2.36285729e-02 * T - 8.99549110e-06 * T2 + + (+5.85935080e+00 + 2.36285729e-02 * T - 8.99549110e-06 * T2 + 1.83827944e-09 * T3 - 1.54980166e-13 * T4 + 4.33198974e+04 * invT) * 0.0096951834328706; // species 39: A1CH2 result += y[39] * - (+2.30049696e+00 + 2.40027670e-02 * T - 9.28143407e-06 * T2 + + (+3.30049696e+00 + 2.40027670e-02 * T - 9.28143407e-06 * T2 + 1.93092839e-09 * T3 - 1.65430827e-13 * T4 + 2.17498572e+04 * invT) * 0.0109729735661067; // species 40: A1CHO result += y[40] * - (+8.73557560e-01 + 2.63115775e-02 * T - 1.05881654e-05 * T2 + + (+1.87355756e+00 + 2.63115775e-02 * T - 1.05881654e-05 * T2 + 2.26600767e-09 * T3 - 1.98061225e-13 * T4 - 7.23603865e+03 * invT) * 0.0094229392031963; // species 41: A1CH3 result += y[41] * - (-2.01117220e+00 + 2.92650956e-02 * T - 1.15865023e-05 * T2 + + (-1.01117220e+00 + 2.92650956e-02 * T - 1.15865023e-05 * T2 + 2.45545248e-09 * T3 - 2.13361740e-13 * T4 + 3.99363395e+03 * invT) * 0.0108529319195581; // species 42: C7H15 result += y[42] * - (+2.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + + (+3.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + 1.29354536e-09 * T3 + 0.00000000e+00 * T4 - 3.37018357e+03 * invT) * 0.0100809500287307; // species 43: N-C7H16 result += y[43] * - (+4.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + + (+5.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + 1.23431681e-09 * T3 + 0.00000000e+00 * T4 - 2.72533890e+04 * invT) * 0.0099795419390250; // species 44: A1C2H* result += y[44] * - (+6.23812069e+00 + 1.91906054e-02 * T - 7.29502437e-06 * T2 + + (+7.23812069e+00 + 1.91906054e-02 * T - 7.29502437e-06 * T2 + 1.49290312e-09 * T3 - 1.26070293e-13 * T4 + 6.49528135e+04 * invT) * 0.0098884581915988; // species 45: A2- result += y[45] * - (+2.22892303e+00 + 3.15632243e-02 * T - 1.26860794e-05 * T2 + + (+3.22892303e+00 + 3.15632243e-02 * T - 1.26860794e-05 * T2 + 2.71135172e-09 * T3 - 2.36685024e-13 * T4 + 4.78400840e+04 * invT) * 0.0078637371624491; // species 46: A1C2H result += y[46] * - (+4.81520488e+00 + 2.20436466e-02 * T - 8.40179527e-06 * T2 + + (+5.81520488e+00 + 2.20436466e-02 * T - 8.40179527e-06 * T2 + 1.72568807e-09 * T3 - 1.46275782e-13 * T4 + 3.30271906e+04 * invT) * 0.0097908670791885; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[47]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[47]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 47; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - sbml = result * 8.31446261815324e+07; -} - -// get mixture entropy in mass units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) -{ - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[47]; // temporary storage - amrex::Real x[47]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 47; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (28.014000 * YOW); - x[1] = y[1] / (14.027000 * YOW); - x[2] = y[2] / (14.027000 * YOW); - x[3] = y[3] / (15.999000 * YOW); - x[4] = y[4] / (2.016000 * YOW); - x[5] = y[5] / (1.008000 * YOW); - x[6] = y[6] / (17.007000 * YOW); - x[7] = y[7] / (18.015000 * YOW); - x[8] = y[8] / (31.998000 * YOW); - x[9] = y[9] / (33.006000 * YOW); - x[10] = y[10] / (13.019000 * YOW); - x[11] = y[11] / (28.010000 * YOW); - x[12] = y[12] / (29.018000 * YOW); - x[13] = y[13] / (30.026000 * YOW); - x[14] = y[14] / (15.035000 * YOW); - x[15] = y[15] / (44.009000 * YOW); - x[16] = y[16] / (16.043000 * YOW); - x[17] = y[17] / (27.046000 * YOW); - x[18] = y[18] / (28.054000 * YOW); - x[19] = y[19] / (29.062000 * YOW); - x[20] = y[20] / (25.030000 * YOW); - x[21] = y[21] / (41.029000 * YOW); - x[22] = y[22] / (26.038000 * YOW); - x[23] = y[23] / (39.057000 * YOW); - x[24] = y[24] / (41.073000 * YOW); - x[25] = y[25] / (43.089000 * YOW); - x[26] = y[26] / (30.070000 * YOW); - x[27] = y[27] / (40.065000 * YOW); - x[28] = y[28] / (40.065000 * YOW); - x[29] = y[29] / (78.114000 * YOW); - x[30] = y[30] / (77.106000 * YOW); - x[31] = y[31] / (65.095000 * YOW); - x[32] = y[32] / (42.081000 * YOW); - x[33] = y[33] / (56.108000 * YOW); - x[34] = y[34] / (66.103000 * YOW); - x[35] = y[35] / (128.174000 * YOW); - x[36] = y[36] / (70.135000 * YOW); - x[37] = y[37] / (71.143000 * YOW); - x[38] = y[38] / (103.144000 * YOW); - x[39] = y[39] / (91.133000 * YOW); - x[40] = y[40] / (106.124000 * YOW); - x[41] = y[41] / (92.141000 * YOW); - x[42] = y[42] / (99.197000 * YOW); - x[43] = y[43] / (100.205000 * YOW); - x[44] = y[44] / (101.128000 * YOW); - x[45] = y[45] / (127.166000 * YOW); - x[46] = y[46] / (102.136000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 47; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); - } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; + ubml = result * RT; } -// get temperature given internal energy in mass units and mass fracs +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; - } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); - } - for (int i = 0; i < maxiter; ++i) { - CKUBMS(t1, y, e1); - CKCVBS(t1, y, cv); - dt = (e - e1) / cv; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} - -// get temperature given enthalpy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_HY( - const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real h1, hmin, hmax, cp, t1, dt; - CKHBMS(tmin, y, hmin); - CKHBMS(tmax, y, hmax); - if (h < hmin) { - // Linear Extrapolation below tmin - CKCPBS(tmin, y, cp); - t = tmin - (hmin - h) / cp; - ierr = 1; - return; - } - if (h > hmax) { - // Linear Extrapolation above tmax - CKCPBS(tmax, y, cp); - t = tmax - (hmax - h) / cp; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); - } - for (int i = 0; i < maxiter; ++i) { - CKHBMS(t1, y, h1); - CKCPBS(t1, y, cp); - dt = (h - h1) / cp; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} - -// Compute P = rhoRT/W(x) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPX( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& P) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 28.014000; // N2 - XW += x[1] * 14.027000; // S-CH2 - XW += x[2] * 14.027000; // T-CH2 - XW += x[3] * 15.999000; // O - XW += x[4] * 2.016000; // H2 - XW += x[5] * 1.008000; // H - XW += x[6] * 17.007000; // OH - XW += x[7] * 18.015000; // H2O - XW += x[8] * 31.998000; // O2 - XW += x[9] * 33.006000; // HO2 - XW += x[10] * 13.019000; // CH - XW += x[11] * 28.010000; // CO - XW += x[12] * 29.018000; // HCO - XW += x[13] * 30.026000; // CH2O - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 16.043000; // CH4 - XW += x[17] * 27.046000; // C2H3 - XW += x[18] * 28.054000; // C2H4 - XW += x[19] * 29.062000; // C2H5 - XW += x[20] * 25.030000; // C2H - XW += x[21] * 41.029000; // HCCO - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 39.057000; // C3H3 - XW += x[24] * 41.073000; // A-C3H5 - XW += x[25] * 43.089000; // N-C3H7 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 40.065000; // P-C3H4 - XW += x[28] * 40.065000; // A-C3H4 - XW += x[29] * 78.114000; // A1 - XW += x[30] * 77.106000; // A1- - XW += x[31] * 65.095000; // C5H5 - XW += x[32] * 42.081000; // C3H6 - XW += x[33] * 56.108000; // C4H8 - XW += x[34] * 66.103000; // C5H6 - XW += x[35] * 128.174000; // A2 - XW += x[36] * 70.135000; // C5H10 - XW += x[37] * 71.143000; // C5H11 - XW += x[38] * 103.144000; // A1C2H2 - XW += x[39] * 91.133000; // A1CH2 - XW += x[40] * 106.124000; // A1CHO - XW += x[41] * 92.141000; // A1CH3 - XW += x[42] * 99.197000; // C7H15 - XW += x[43] * 100.205000; // N-C7H16 - XW += x[44] * 101.128000; // A1C2H* - XW += x[45] * 127.166000; // A2- - XW += x[46] * 102.136000; // A1C2H - P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(y) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPY( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& P) -{ - amrex::Real YOW = 0; // for computing mean MW - - for (int i = 0; i < 47; i++) { - YOW += y[i] * imw(i); - } - P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(c) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPC( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& P) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 28.014000; // N2 - W += c[1] * 14.027000; // S-CH2 - W += c[2] * 14.027000; // T-CH2 - W += c[3] * 15.999000; // O - W += c[4] * 2.016000; // H2 - W += c[5] * 1.008000; // H - W += c[6] * 17.007000; // OH - W += c[7] * 18.015000; // H2O - W += c[8] * 31.998000; // O2 - W += c[9] * 33.006000; // HO2 - W += c[10] * 13.019000; // CH - W += c[11] * 28.010000; // CO - W += c[12] * 29.018000; // HCO - W += c[13] * 30.026000; // CH2O - W += c[14] * 15.035000; // CH3 - W += c[15] * 44.009000; // CO2 - W += c[16] * 16.043000; // CH4 - W += c[17] * 27.046000; // C2H3 - W += c[18] * 28.054000; // C2H4 - W += c[19] * 29.062000; // C2H5 - W += c[20] * 25.030000; // C2H - W += c[21] * 41.029000; // HCCO - W += c[22] * 26.038000; // C2H2 - W += c[23] * 39.057000; // C3H3 - W += c[24] * 41.073000; // A-C3H5 - W += c[25] * 43.089000; // N-C3H7 - W += c[26] * 30.070000; // C2H6 - W += c[27] * 40.065000; // P-C3H4 - W += c[28] * 40.065000; // A-C3H4 - W += c[29] * 78.114000; // A1 - W += c[30] * 77.106000; // A1- - W += c[31] * 65.095000; // C5H5 - W += c[32] * 42.081000; // C3H6 - W += c[33] * 56.108000; // C4H8 - W += c[34] * 66.103000; // C5H6 - W += c[35] * 128.174000; // A2 - W += c[36] * 70.135000; // C5H10 - W += c[37] * 71.143000; // C5H11 - W += c[38] * 103.144000; // A1C2H2 - W += c[39] * 91.133000; // A1CH2 - W += c[40] * 106.124000; // A1CHO - W += c[41] * 92.141000; // A1CH3 - W += c[42] * 99.197000; // C7H15 - W += c[43] * 100.205000; // N-C7H16 - W += c[44] * 101.128000; // A1C2H* - W += c[45] * 127.166000; // A2- - W += c[46] * 102.136000; // A1C2H - - for (int id = 0; id < 47; ++id) { - sumC += c[id]; - } - P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W -} - -// Compute rho = PW(x)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOX( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& rho) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 28.014000; // N2 - XW += x[1] * 14.027000; // S-CH2 - XW += x[2] * 14.027000; // T-CH2 - XW += x[3] * 15.999000; // O - XW += x[4] * 2.016000; // H2 - XW += x[5] * 1.008000; // H - XW += x[6] * 17.007000; // OH - XW += x[7] * 18.015000; // H2O - XW += x[8] * 31.998000; // O2 - XW += x[9] * 33.006000; // HO2 - XW += x[10] * 13.019000; // CH - XW += x[11] * 28.010000; // CO - XW += x[12] * 29.018000; // HCO - XW += x[13] * 30.026000; // CH2O - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 16.043000; // CH4 - XW += x[17] * 27.046000; // C2H3 - XW += x[18] * 28.054000; // C2H4 - XW += x[19] * 29.062000; // C2H5 - XW += x[20] * 25.030000; // C2H - XW += x[21] * 41.029000; // HCCO - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 39.057000; // C3H3 - XW += x[24] * 41.073000; // A-C3H5 - XW += x[25] * 43.089000; // N-C3H7 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 40.065000; // P-C3H4 - XW += x[28] * 40.065000; // A-C3H4 - XW += x[29] * 78.114000; // A1 - XW += x[30] * 77.106000; // A1- - XW += x[31] * 65.095000; // C5H5 - XW += x[32] * 42.081000; // C3H6 - XW += x[33] * 56.108000; // C4H8 - XW += x[34] * 66.103000; // C5H6 - XW += x[35] * 128.174000; // A2 - XW += x[36] * 70.135000; // C5H10 - XW += x[37] * 71.143000; // C5H11 - XW += x[38] * 103.144000; // A1C2H2 - XW += x[39] * 91.133000; // A1CH2 - XW += x[40] * 106.124000; // A1CHO - XW += x[41] * 92.141000; // A1CH3 - XW += x[42] * 99.197000; // C7H15 - XW += x[43] * 100.205000; // N-C7H16 - XW += x[44] * 101.128000; // A1C2H* - XW += x[45] * 127.166000; // A2- - XW += x[46] * 102.136000; // A1C2H - rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) -} - -// Compute rho = P*W(y)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOY( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& rho) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 47; i++) { - YOW += y[i] * imw(i); - } - - rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) -} - -// Compute rho = P*W(c)/(R*T) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOC( - const amrex::Real P, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& rho) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 28.014000; // N2 - W += c[1] * 14.027000; // S-CH2 - W += c[2] * 14.027000; // T-CH2 - W += c[3] * 15.999000; // O - W += c[4] * 2.016000; // H2 - W += c[5] * 1.008000; // H - W += c[6] * 17.007000; // OH - W += c[7] * 18.015000; // H2O - W += c[8] * 31.998000; // O2 - W += c[9] * 33.006000; // HO2 - W += c[10] * 13.019000; // CH - W += c[11] * 28.010000; // CO - W += c[12] * 29.018000; // HCO - W += c[13] * 30.026000; // CH2O - W += c[14] * 15.035000; // CH3 - W += c[15] * 44.009000; // CO2 - W += c[16] * 16.043000; // CH4 - W += c[17] * 27.046000; // C2H3 - W += c[18] * 28.054000; // C2H4 - W += c[19] * 29.062000; // C2H5 - W += c[20] * 25.030000; // C2H - W += c[21] * 41.029000; // HCCO - W += c[22] * 26.038000; // C2H2 - W += c[23] * 39.057000; // C3H3 - W += c[24] * 41.073000; // A-C3H5 - W += c[25] * 43.089000; // N-C3H7 - W += c[26] * 30.070000; // C2H6 - W += c[27] * 40.065000; // P-C3H4 - W += c[28] * 40.065000; // A-C3H4 - W += c[29] * 78.114000; // A1 - W += c[30] * 77.106000; // A1- - W += c[31] * 65.095000; // C5H5 - W += c[32] * 42.081000; // C3H6 - W += c[33] * 56.108000; // C4H8 - W += c[34] * 66.103000; // C5H6 - W += c[35] * 128.174000; // A2 - W += c[36] * 70.135000; // C5H10 - W += c[37] * 71.143000; // C5H11 - W += c[38] * 103.144000; // A1C2H2 - W += c[39] * 91.133000; // A1CH2 - W += c[40] * 106.124000; // A1CHO - W += c[41] * 92.141000; // A1CH3 - W += c[42] * 99.197000; // C7H15 - W += c[43] * 100.205000; // N-C7H16 - W += c[44] * 101.128000; // A1C2H* - W += c[45] * 127.166000; // A2- - W += c[46] * 102.136000; // A1C2H - - for (int id = 0; id < 47; ++id) { - sumC += c[id]; - } - rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) -} - -// get molecular weight for all species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWT(amrex::Real wt[]) -{ - get_mw(wt); -} - -// given y[species]: mass fractions -// s mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWY(const amrex::Real y[], amrex::Real& wtm) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 47; i++) { - YOW += y[i] * imw(i); - } - - wtm = 1.0 / YOW; -} - -// given x[species]: mole fractions -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWX(const amrex::Real x[], amrex::Real& wtm) -{ - amrex::Real XW = 0; // see Eq 4 in CK Manual - XW += x[0] * 28.014000; // N2 - XW += x[1] * 14.027000; // S-CH2 - XW += x[2] * 14.027000; // T-CH2 - XW += x[3] * 15.999000; // O - XW += x[4] * 2.016000; // H2 - XW += x[5] * 1.008000; // H - XW += x[6] * 17.007000; // OH - XW += x[7] * 18.015000; // H2O - XW += x[8] * 31.998000; // O2 - XW += x[9] * 33.006000; // HO2 - XW += x[10] * 13.019000; // CH - XW += x[11] * 28.010000; // CO - XW += x[12] * 29.018000; // HCO - XW += x[13] * 30.026000; // CH2O - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 16.043000; // CH4 - XW += x[17] * 27.046000; // C2H3 - XW += x[18] * 28.054000; // C2H4 - XW += x[19] * 29.062000; // C2H5 - XW += x[20] * 25.030000; // C2H - XW += x[21] * 41.029000; // HCCO - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 39.057000; // C3H3 - XW += x[24] * 41.073000; // A-C3H5 - XW += x[25] * 43.089000; // N-C3H7 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 40.065000; // P-C3H4 - XW += x[28] * 40.065000; // A-C3H4 - XW += x[29] * 78.114000; // A1 - XW += x[30] * 77.106000; // A1- - XW += x[31] * 65.095000; // C5H5 - XW += x[32] * 42.081000; // C3H6 - XW += x[33] * 56.108000; // C4H8 - XW += x[34] * 66.103000; // C5H6 - XW += x[35] * 128.174000; // A2 - XW += x[36] * 70.135000; // C5H10 - XW += x[37] * 71.143000; // C5H11 - XW += x[38] * 103.144000; // A1C2H2 - XW += x[39] * 91.133000; // A1CH2 - XW += x[40] * 106.124000; // A1CHO - XW += x[41] * 92.141000; // A1CH3 - XW += x[42] * 99.197000; // C7H15 - XW += x[43] * 100.205000; // N-C7H16 - XW += x[44] * 101.128000; // A1C2H* - XW += x[45] * 127.166000; // A2- - XW += x[46] * 102.136000; // A1C2H - wtm = XW; -} - -// given c[species]: molar concentration -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWC(const amrex::Real c[], amrex::Real& wtm) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 28.014000; // N2 - W += c[1] * 14.027000; // S-CH2 - W += c[2] * 14.027000; // T-CH2 - W += c[3] * 15.999000; // O - W += c[4] * 2.016000; // H2 - W += c[5] * 1.008000; // H - W += c[6] * 17.007000; // OH - W += c[7] * 18.015000; // H2O - W += c[8] * 31.998000; // O2 - W += c[9] * 33.006000; // HO2 - W += c[10] * 13.019000; // CH - W += c[11] * 28.010000; // CO - W += c[12] * 29.018000; // HCO - W += c[13] * 30.026000; // CH2O - W += c[14] * 15.035000; // CH3 - W += c[15] * 44.009000; // CO2 - W += c[16] * 16.043000; // CH4 - W += c[17] * 27.046000; // C2H3 - W += c[18] * 28.054000; // C2H4 - W += c[19] * 29.062000; // C2H5 - W += c[20] * 25.030000; // C2H - W += c[21] * 41.029000; // HCCO - W += c[22] * 26.038000; // C2H2 - W += c[23] * 39.057000; // C3H3 - W += c[24] * 41.073000; // A-C3H5 - W += c[25] * 43.089000; // N-C3H7 - W += c[26] * 30.070000; // C2H6 - W += c[27] * 40.065000; // P-C3H4 - W += c[28] * 40.065000; // A-C3H4 - W += c[29] * 78.114000; // A1 - W += c[30] * 77.106000; // A1- - W += c[31] * 65.095000; // C5H5 - W += c[32] * 42.081000; // C3H6 - W += c[33] * 56.108000; // C4H8 - W += c[34] * 66.103000; // C5H6 - W += c[35] * 128.174000; // A2 - W += c[36] * 70.135000; // C5H10 - W += c[37] * 71.143000; // C5H11 - W += c[38] * 103.144000; // A1C2H2 - W += c[39] * 91.133000; // A1CH2 - W += c[40] * 106.124000; // A1CHO - W += c[41] * 92.141000; // A1CH3 - W += c[42] * 99.197000; // C7H15 - W += c[43] * 100.205000; // N-C7H16 - W += c[44] * 101.128000; // A1C2H* - W += c[45] * 127.166000; // A2- - W += c[46] * 102.136000; // A1C2H - - for (int id = 0; id < 47; ++id) { - sumC += c[id]; - } - // CK provides no guard against division by zero - wtm = W / sumC; -} - -// get Cp/R as a function of T -// for all species (Eq 19) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPOR(const amrex::Real T, amrex::Real cpor[]) -{ - cp_R(cpor, T); -} - -// get H/RT as a function of T -// for all species (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHORT(const amrex::Real T, amrex::Real hort[]) -{ - speciesEnthalpy(hort, T); -} - -// get S/R as a function of T -// for all species (Eq 21) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSOR(const amrex::Real T, amrex::Real sor[]) -{ - speciesEntropy(sor, T); -} - -// convert y[species] (mass fracs) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTX(const amrex::Real y[], amrex::Real x[]) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 47; i++) { - YOW += y[i] * imw(i); - } - - amrex::Real YOWINV = 1.0 / YOW; - - for (int i = 0; i < 47; i++) { - x[i] = y[i] * imw(i) * YOWINV; - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real c[]) -{ - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 47; i++) { - c[i] = y[i] * imw(i); - } - for (int i = 0; i < 47; i++) { - YOW += c[i]; - } - - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // Now compute conversion - - for (int i = 0; i < 47; i++) { - c[i] = PWORT * y[i] * imw(i); - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCR( - const amrex::Real rho, - amrex::Real /*T*/, - const amrex::Real y[], - amrex::Real c[]) -{ - - for (int i = 0; i < 47; i++) { - c[i] = rho * y[i] * imw(i); - } -} - -// convert x[species] (mole fracs) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTY(const amrex::Real x[], amrex::Real y[]) -{ - amrex::Real XW = 0; // See Eq 4, 9 in CK Manual - // Compute mean molecular wt first - XW += x[0] * 28.014000; // N2 - XW += x[1] * 14.027000; // S-CH2 - XW += x[2] * 14.027000; // T-CH2 - XW += x[3] * 15.999000; // O - XW += x[4] * 2.016000; // H2 - XW += x[5] * 1.008000; // H - XW += x[6] * 17.007000; // OH - XW += x[7] * 18.015000; // H2O - XW += x[8] * 31.998000; // O2 - XW += x[9] * 33.006000; // HO2 - XW += x[10] * 13.019000; // CH - XW += x[11] * 28.010000; // CO - XW += x[12] * 29.018000; // HCO - XW += x[13] * 30.026000; // CH2O - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 16.043000; // CH4 - XW += x[17] * 27.046000; // C2H3 - XW += x[18] * 28.054000; // C2H4 - XW += x[19] * 29.062000; // C2H5 - XW += x[20] * 25.030000; // C2H - XW += x[21] * 41.029000; // HCCO - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 39.057000; // C3H3 - XW += x[24] * 41.073000; // A-C3H5 - XW += x[25] * 43.089000; // N-C3H7 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 40.065000; // P-C3H4 - XW += x[28] * 40.065000; // A-C3H4 - XW += x[29] * 78.114000; // A1 - XW += x[30] * 77.106000; // A1- - XW += x[31] * 65.095000; // C5H5 - XW += x[32] * 42.081000; // C3H6 - XW += x[33] * 56.108000; // C4H8 - XW += x[34] * 66.103000; // C5H6 - XW += x[35] * 128.174000; // A2 - XW += x[36] * 70.135000; // C5H10 - XW += x[37] * 71.143000; // C5H11 - XW += x[38] * 103.144000; // A1C2H2 - XW += x[39] * 91.133000; // A1CH2 - XW += x[40] * 106.124000; // A1CHO - XW += x[41] * 92.141000; // A1CH3 - XW += x[42] * 99.197000; // C7H15 - XW += x[43] * 100.205000; // N-C7H16 - XW += x[44] * 101.128000; // A1C2H* - XW += x[45] * 127.166000; // A2- - XW += x[46] * 102.136000; // A1C2H - // Now compute conversion - amrex::Real XWinv = 1.0 / XW; - y[0] = x[0] * 28.014000 * XWinv; - y[1] = x[1] * 14.027000 * XWinv; - y[2] = x[2] * 14.027000 * XWinv; - y[3] = x[3] * 15.999000 * XWinv; - y[4] = x[4] * 2.016000 * XWinv; - y[5] = x[5] * 1.008000 * XWinv; - y[6] = x[6] * 17.007000 * XWinv; - y[7] = x[7] * 18.015000 * XWinv; - y[8] = x[8] * 31.998000 * XWinv; - y[9] = x[9] * 33.006000 * XWinv; - y[10] = x[10] * 13.019000 * XWinv; - y[11] = x[11] * 28.010000 * XWinv; - y[12] = x[12] * 29.018000 * XWinv; - y[13] = x[13] * 30.026000 * XWinv; - y[14] = x[14] * 15.035000 * XWinv; - y[15] = x[15] * 44.009000 * XWinv; - y[16] = x[16] * 16.043000 * XWinv; - y[17] = x[17] * 27.046000 * XWinv; - y[18] = x[18] * 28.054000 * XWinv; - y[19] = x[19] * 29.062000 * XWinv; - y[20] = x[20] * 25.030000 * XWinv; - y[21] = x[21] * 41.029000 * XWinv; - y[22] = x[22] * 26.038000 * XWinv; - y[23] = x[23] * 39.057000 * XWinv; - y[24] = x[24] * 41.073000 * XWinv; - y[25] = x[25] * 43.089000 * XWinv; - y[26] = x[26] * 30.070000 * XWinv; - y[27] = x[27] * 40.065000 * XWinv; - y[28] = x[28] * 40.065000 * XWinv; - y[29] = x[29] * 78.114000 * XWinv; - y[30] = x[30] * 77.106000 * XWinv; - y[31] = x[31] * 65.095000 * XWinv; - y[32] = x[32] * 42.081000 * XWinv; - y[33] = x[33] * 56.108000 * XWinv; - y[34] = x[34] * 66.103000 * XWinv; - y[35] = x[35] * 128.174000 * XWinv; - y[36] = x[36] * 70.135000 * XWinv; - y[37] = x[37] * 71.143000 * XWinv; - y[38] = x[38] * 103.144000 * XWinv; - y[39] = x[39] * 91.133000 * XWinv; - y[40] = x[40] * 106.124000 * XWinv; - y[41] = x[41] * 92.141000 * XWinv; - y[42] = x[42] * 99.197000 * XWinv; - y[43] = x[43] * 100.205000 * XWinv; - y[44] = x[44] * 101.128000 * XWinv; - y[45] = x[45] * 127.166000 * XWinv; - y[46] = x[46] * 102.136000 * XWinv; -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT - - // Compute conversion, see Eq 10 - for (int id = 0; id < 47; ++id) { - c[id] = x[id] * PORT; - } -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCR( - const amrex::Real rho, - const amrex::Real /*T*/, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 28.014000; // N2 - XW += x[1] * 14.027000; // S-CH2 - XW += x[2] * 14.027000; // T-CH2 - XW += x[3] * 15.999000; // O - XW += x[4] * 2.016000; // H2 - XW += x[5] * 1.008000; // H - XW += x[6] * 17.007000; // OH - XW += x[7] * 18.015000; // H2O - XW += x[8] * 31.998000; // O2 - XW += x[9] * 33.006000; // HO2 - XW += x[10] * 13.019000; // CH - XW += x[11] * 28.010000; // CO - XW += x[12] * 29.018000; // HCO - XW += x[13] * 30.026000; // CH2O - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 16.043000; // CH4 - XW += x[17] * 27.046000; // C2H3 - XW += x[18] * 28.054000; // C2H4 - XW += x[19] * 29.062000; // C2H5 - XW += x[20] * 25.030000; // C2H - XW += x[21] * 41.029000; // HCCO - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 39.057000; // C3H3 - XW += x[24] * 41.073000; // A-C3H5 - XW += x[25] * 43.089000; // N-C3H7 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 40.065000; // P-C3H4 - XW += x[28] * 40.065000; // A-C3H4 - XW += x[29] * 78.114000; // A1 - XW += x[30] * 77.106000; // A1- - XW += x[31] * 65.095000; // C5H5 - XW += x[32] * 42.081000; // C3H6 - XW += x[33] * 56.108000; // C4H8 - XW += x[34] * 66.103000; // C5H6 - XW += x[35] * 128.174000; // A2 - XW += x[36] * 70.135000; // C5H10 - XW += x[37] * 71.143000; // C5H11 - XW += x[38] * 103.144000; // A1C2H2 - XW += x[39] * 91.133000; // A1CH2 - XW += x[40] * 106.124000; // A1CHO - XW += x[41] * 92.141000; // A1CH3 - XW += x[42] * 99.197000; // C7H15 - XW += x[43] * 100.205000; // N-C7H16 - XW += x[44] * 101.128000; // A1C2H* - XW += x[45] * 127.166000; // A2- - XW += x[46] * 102.136000; // A1C2H - ROW = rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 47; ++id) { - c[id] = x[id] * ROW; - } -} - -// convert c[species] (molar conc) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTX(const amrex::Real c[], amrex::Real x[]) -{ - amrex::Real sumC = 0; - - // compute sum of c - for (int id = 0; id < 47; ++id) { - sumC += c[id]; - } - - // See Eq 13 - amrex::Real sumCinv = 1.0 / sumC; - for (int id = 0; id < 47; ++id) { - x[id] = c[id] * sumCinv; - } -} - -// convert c[species] (molar conc) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTY(const amrex::Real c[], amrex::Real y[]) -{ - amrex::Real CW = 0; // See Eq 12 in CK Manual - // compute denominator in eq 12 first - CW += c[0] * 28.014000; // N2 - CW += c[1] * 14.027000; // S-CH2 - CW += c[2] * 14.027000; // T-CH2 - CW += c[3] * 15.999000; // O - CW += c[4] * 2.016000; // H2 - CW += c[5] * 1.008000; // H - CW += c[6] * 17.007000; // OH - CW += c[7] * 18.015000; // H2O - CW += c[8] * 31.998000; // O2 - CW += c[9] * 33.006000; // HO2 - CW += c[10] * 13.019000; // CH - CW += c[11] * 28.010000; // CO - CW += c[12] * 29.018000; // HCO - CW += c[13] * 30.026000; // CH2O - CW += c[14] * 15.035000; // CH3 - CW += c[15] * 44.009000; // CO2 - CW += c[16] * 16.043000; // CH4 - CW += c[17] * 27.046000; // C2H3 - CW += c[18] * 28.054000; // C2H4 - CW += c[19] * 29.062000; // C2H5 - CW += c[20] * 25.030000; // C2H - CW += c[21] * 41.029000; // HCCO - CW += c[22] * 26.038000; // C2H2 - CW += c[23] * 39.057000; // C3H3 - CW += c[24] * 41.073000; // A-C3H5 - CW += c[25] * 43.089000; // N-C3H7 - CW += c[26] * 30.070000; // C2H6 - CW += c[27] * 40.065000; // P-C3H4 - CW += c[28] * 40.065000; // A-C3H4 - CW += c[29] * 78.114000; // A1 - CW += c[30] * 77.106000; // A1- - CW += c[31] * 65.095000; // C5H5 - CW += c[32] * 42.081000; // C3H6 - CW += c[33] * 56.108000; // C4H8 - CW += c[34] * 66.103000; // C5H6 - CW += c[35] * 128.174000; // A2 - CW += c[36] * 70.135000; // C5H10 - CW += c[37] * 71.143000; // C5H11 - CW += c[38] * 103.144000; // A1C2H2 - CW += c[39] * 91.133000; // A1CH2 - CW += c[40] * 106.124000; // A1CHO - CW += c[41] * 92.141000; // A1CH3 - CW += c[42] * 99.197000; // C7H15 - CW += c[43] * 100.205000; // N-C7H16 - CW += c[44] * 101.128000; // A1C2H* - CW += c[45] * 127.166000; // A2- - CW += c[46] * 102.136000; // A1C2H - // Now compute conversion - amrex::Real CWinv = 1.0 / CW; - y[0] = c[0] * 28.014000 * CWinv; - y[1] = c[1] * 14.027000 * CWinv; - y[2] = c[2] * 14.027000 * CWinv; - y[3] = c[3] * 15.999000 * CWinv; - y[4] = c[4] * 2.016000 * CWinv; - y[5] = c[5] * 1.008000 * CWinv; - y[6] = c[6] * 17.007000 * CWinv; - y[7] = c[7] * 18.015000 * CWinv; - y[8] = c[8] * 31.998000 * CWinv; - y[9] = c[9] * 33.006000 * CWinv; - y[10] = c[10] * 13.019000 * CWinv; - y[11] = c[11] * 28.010000 * CWinv; - y[12] = c[12] * 29.018000 * CWinv; - y[13] = c[13] * 30.026000 * CWinv; - y[14] = c[14] * 15.035000 * CWinv; - y[15] = c[15] * 44.009000 * CWinv; - y[16] = c[16] * 16.043000 * CWinv; - y[17] = c[17] * 27.046000 * CWinv; - y[18] = c[18] * 28.054000 * CWinv; - y[19] = c[19] * 29.062000 * CWinv; - y[20] = c[20] * 25.030000 * CWinv; - y[21] = c[21] * 41.029000 * CWinv; - y[22] = c[22] * 26.038000 * CWinv; - y[23] = c[23] * 39.057000 * CWinv; - y[24] = c[24] * 41.073000 * CWinv; - y[25] = c[25] * 43.089000 * CWinv; - y[26] = c[26] * 30.070000 * CWinv; - y[27] = c[27] * 40.065000 * CWinv; - y[28] = c[28] * 40.065000 * CWinv; - y[29] = c[29] * 78.114000 * CWinv; - y[30] = c[30] * 77.106000 * CWinv; - y[31] = c[31] * 65.095000 * CWinv; - y[32] = c[32] * 42.081000 * CWinv; - y[33] = c[33] * 56.108000 * CWinv; - y[34] = c[34] * 66.103000 * CWinv; - y[35] = c[35] * 128.174000 * CWinv; - y[36] = c[36] * 70.135000 * CWinv; - y[37] = c[37] * 71.143000 * CWinv; - y[38] = c[38] * 103.144000 * CWinv; - y[39] = c[39] * 91.133000 * CWinv; - y[40] = c[40] * 106.124000 * CWinv; - y[41] = c[41] * 92.141000 * CWinv; - y[42] = c[42] * 99.197000 * CWinv; - y[43] = c[43] * 100.205000 * CWinv; - y[44] = c[44] * 101.128000 * CWinv; - y[45] = c[45] * 127.166000 * CWinv; - y[46] = c[46] * 102.136000 * CWinv; -} - -// get specific heat at constant volume as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVML(const amrex::Real T, amrex::Real cvml[]) -{ - cv_R(cvml, T); - - // convert to chemkin units - for (int id = 0; id < 47; ++id) { - cvml[id] *= 8.31446261815324e+07; - } -} - -// get specific heat at constant pressure as a -// function of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPML(const amrex::Real T, amrex::Real cpml[]) -{ - cp_R(cpml, T); - - // convert to chemkin units - for (int id = 0; id < 47; ++id) { - cpml[id] *= 8.31446261815324e+07; - } -} - -// get internal energy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUML(const amrex::Real T, amrex::Real uml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); - - // convert to chemkin units - for (int id = 0; id < 47; ++id) { - uml[id] *= RT; - } -} - -// get enthalpy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHML(const amrex::Real T, amrex::Real hml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); - - // convert to chemkin units - for (int id = 0; id < 47; ++id) { - hml[id] *= RT; - } -} - -// Returns the standard-state entropies in molar units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSML(const amrex::Real T, amrex::Real sml[]) -{ - speciesEntropy(sml, T); - - // convert to chemkin units - for (int id = 0; id < 47; ++id) { - sml[id] *= 8.31446261815324e+07; - } -} - -// Returns the specific heats at constant volume -// in mass units (Eq. 29) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVMS(const amrex::Real T, amrex::Real cvms[]) -{ - cv_R(cvms, T); - // multiply by R/molecularweight - cvms[0] *= 2.967966951578939e+06; // N2 - cvms[1] *= 5.927470320206203e+06; // S-CH2 - cvms[2] *= 5.927470320206203e+06; // T-CH2 - cvms[3] *= 5.196863940342046e+06; // O - cvms[4] *= 4.124237409798234e+07; // H2 - cvms[5] *= 8.248474819596468e+07; // H - cvms[6] *= 4.888847308845322e+06; // OH - cvms[7] *= 4.615299815794193e+06; // H2O - cvms[8] *= 2.598431970171023e+06; // O2 - cvms[9] *= 2.519076112874398e+06; // HO2 - cvms[10] *= 6.386406496776436e+06; // CH - cvms[11] *= 2.968390795484913e+06; // CO - cvms[12] *= 2.865277627042952e+06; // HCO - cvms[13] *= 2.769087663409458e+06; // CH2O - cvms[14] *= 5.530071578419182e+06; // CH3 - cvms[15] *= 1.889264154639560e+06; // CO2 - cvms[16] *= 5.182610869633635e+06; // CH4 - cvms[17] *= 3.074193085170909e+06; // C2H3 - cvms[18] *= 2.963735160103101e+06; // C2H4 - cvms[19] *= 2.860939583701480e+06; // C2H5 - cvms[20] *= 3.321798888594982e+06; // C2H - cvms[21] *= 2.026484344769124e+06; // HCCO - cvms[22] *= 3.193203248388218e+06; // C2H2 - cvms[23] *= 2.128802165592145e+06; // C3H3 - cvms[24] *= 2.024313446340233e+06; // A-C3H5 - cvms[25] *= 1.929602130045543e+06; // N-C3H7 - cvms[26] *= 2.765035789209591e+06; // C2H6 - cvms[27] *= 2.075243384039246e+06; // P-C3H4 - cvms[28] *= 2.075243384039246e+06; // A-C3H4 - cvms[29] *= 1.064401082796072e+06; // A1 - cvms[30] *= 1.078315905137504e+06; // A1- - cvms[31] *= 1.277281299355287e+06; // C5H5 - cvms[32] *= 1.975823440068734e+06; // C3H6 - cvms[33] *= 1.481867580051551e+06; // C4H8 - cvms[34] *= 1.257804126613503e+06; // C5H6 - cvms[35] *= 6.486855850760093e+05; // A2 - cvms[36] *= 1.185494064041241e+06; // C5H10 - cvms[37] *= 1.168697218019094e+06; // C5H11 - cvms[38] *= 8.061024022874079e+05; // A1C2H2 - cvms[39] *= 9.123437852537764e+05; // A1CH2 - cvms[40] *= 7.834667575810599e+05; // A1CHO - cvms[41] *= 9.023629674252765e+05; // A1CH3 - cvms[42] *= 8.381768216935230e+05; // C7H15 - cvms[43] *= 8.297452839831585e+05; // N-C7H16 - cvms[44] *= 8.221721598521912e+05; // A1C2H* - cvms[45] *= 6.538274867616533e+05; // A2- - cvms[46] *= 8.140579832922026e+05; // A1C2H -} - -// Returns the specific heats at constant pressure -// in mass units (Eq. 26) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPMS(const amrex::Real T, amrex::Real cpms[]) -{ - cp_R(cpms, T); - // multiply by R/molecularweight - cpms[0] *= 2.967966951578939e+06; // N2 - cpms[1] *= 5.927470320206203e+06; // S-CH2 - cpms[2] *= 5.927470320206203e+06; // T-CH2 - cpms[3] *= 5.196863940342046e+06; // O - cpms[4] *= 4.124237409798234e+07; // H2 - cpms[5] *= 8.248474819596468e+07; // H - cpms[6] *= 4.888847308845322e+06; // OH - cpms[7] *= 4.615299815794193e+06; // H2O - cpms[8] *= 2.598431970171023e+06; // O2 - cpms[9] *= 2.519076112874398e+06; // HO2 - cpms[10] *= 6.386406496776436e+06; // CH - cpms[11] *= 2.968390795484913e+06; // CO - cpms[12] *= 2.865277627042952e+06; // HCO - cpms[13] *= 2.769087663409458e+06; // CH2O - cpms[14] *= 5.530071578419182e+06; // CH3 - cpms[15] *= 1.889264154639560e+06; // CO2 - cpms[16] *= 5.182610869633635e+06; // CH4 - cpms[17] *= 3.074193085170909e+06; // C2H3 - cpms[18] *= 2.963735160103101e+06; // C2H4 - cpms[19] *= 2.860939583701480e+06; // C2H5 - cpms[20] *= 3.321798888594982e+06; // C2H - cpms[21] *= 2.026484344769124e+06; // HCCO - cpms[22] *= 3.193203248388218e+06; // C2H2 - cpms[23] *= 2.128802165592145e+06; // C3H3 - cpms[24] *= 2.024313446340233e+06; // A-C3H5 - cpms[25] *= 1.929602130045543e+06; // N-C3H7 - cpms[26] *= 2.765035789209591e+06; // C2H6 - cpms[27] *= 2.075243384039246e+06; // P-C3H4 - cpms[28] *= 2.075243384039246e+06; // A-C3H4 - cpms[29] *= 1.064401082796072e+06; // A1 - cpms[30] *= 1.078315905137504e+06; // A1- - cpms[31] *= 1.277281299355287e+06; // C5H5 - cpms[32] *= 1.975823440068734e+06; // C3H6 - cpms[33] *= 1.481867580051551e+06; // C4H8 - cpms[34] *= 1.257804126613503e+06; // C5H6 - cpms[35] *= 6.486855850760093e+05; // A2 - cpms[36] *= 1.185494064041241e+06; // C5H10 - cpms[37] *= 1.168697218019094e+06; // C5H11 - cpms[38] *= 8.061024022874079e+05; // A1C2H2 - cpms[39] *= 9.123437852537764e+05; // A1CH2 - cpms[40] *= 7.834667575810599e+05; // A1CHO - cpms[41] *= 9.023629674252765e+05; // A1CH3 - cpms[42] *= 8.381768216935230e+05; // C7H15 - cpms[43] *= 8.297452839831585e+05; // N-C7H16 - cpms[44] *= 8.221721598521912e+05; // A1C2H* - cpms[45] *= 6.538274867616533e+05; // A2- - cpms[46] *= 8.140579832922026e+05; // A1C2H -} - -// Returns internal energy in mass units (Eq 30.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUMS(const amrex::Real T, amrex::Real ums[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesInternalEnergy(ums, T); - - for (int i = 0; i < 47; i++) { - ums[i] *= RT * imw(i); - } -} - -// Returns enthalpy in mass units (Eq 27.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHMS(const amrex::Real T, amrex::Real hms[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesEnthalpy(hms, T); - - for (int i = 0; i < 47; i++) { - hms[i] *= RT * imw(i); - } -} - -// Returns the entropies in mass units (Eq 28.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSMS(const amrex::Real T, amrex::Real sms[]) -{ - speciesEntropy(sms, T); - // multiply by R/molecularweight - sms[0] *= 2.967966951578939e+06; // N2 - sms[1] *= 5.927470320206203e+06; // S-CH2 - sms[2] *= 5.927470320206203e+06; // T-CH2 - sms[3] *= 5.196863940342046e+06; // O - sms[4] *= 4.124237409798234e+07; // H2 - sms[5] *= 8.248474819596468e+07; // H - sms[6] *= 4.888847308845322e+06; // OH - sms[7] *= 4.615299815794193e+06; // H2O - sms[8] *= 2.598431970171023e+06; // O2 - sms[9] *= 2.519076112874398e+06; // HO2 - sms[10] *= 6.386406496776436e+06; // CH - sms[11] *= 2.968390795484913e+06; // CO - sms[12] *= 2.865277627042952e+06; // HCO - sms[13] *= 2.769087663409458e+06; // CH2O - sms[14] *= 5.530071578419182e+06; // CH3 - sms[15] *= 1.889264154639560e+06; // CO2 - sms[16] *= 5.182610869633635e+06; // CH4 - sms[17] *= 3.074193085170909e+06; // C2H3 - sms[18] *= 2.963735160103101e+06; // C2H4 - sms[19] *= 2.860939583701480e+06; // C2H5 - sms[20] *= 3.321798888594982e+06; // C2H - sms[21] *= 2.026484344769124e+06; // HCCO - sms[22] *= 3.193203248388218e+06; // C2H2 - sms[23] *= 2.128802165592145e+06; // C3H3 - sms[24] *= 2.024313446340233e+06; // A-C3H5 - sms[25] *= 1.929602130045543e+06; // N-C3H7 - sms[26] *= 2.765035789209591e+06; // C2H6 - sms[27] *= 2.075243384039246e+06; // P-C3H4 - sms[28] *= 2.075243384039246e+06; // A-C3H4 - sms[29] *= 1.064401082796072e+06; // A1 - sms[30] *= 1.078315905137504e+06; // A1- - sms[31] *= 1.277281299355287e+06; // C5H5 - sms[32] *= 1.975823440068734e+06; // C3H6 - sms[33] *= 1.481867580051551e+06; // C4H8 - sms[34] *= 1.257804126613503e+06; // C5H6 - sms[35] *= 6.486855850760093e+05; // A2 - sms[36] *= 1.185494064041241e+06; // C5H10 - sms[37] *= 1.168697218019094e+06; // C5H11 - sms[38] *= 8.061024022874079e+05; // A1C2H2 - sms[39] *= 9.123437852537764e+05; // A1CH2 - sms[40] *= 7.834667575810599e+05; // A1CHO - sms[41] *= 9.023629674252765e+05; // A1CH3 - sms[42] *= 8.381768216935230e+05; // C7H15 - sms[43] *= 8.297452839831585e+05; // N-C7H16 - sms[44] *= 8.221721598521912e+05; // A1C2H* - sms[45] *= 6.538274867616533e+05; // A2- - sms[46] *= 8.140579832922026e+05; // A1C2H -} - -// GPU version of productionRate: no more use of thermo namespace vectors -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -comp_qfqr( - amrex::Real* qf, - amrex::Real* qr, - const amrex::Real* sc, - const amrex::Real* /*sc_qss*/, - const amrex::Real T, - const amrex::Real invT, - const amrex::Real logT) -{ - - // reaction 6: H + O2 (+M) => HO2 (+M) - qf[0] = sc[5] * sc[8]; - qr[0] = 0.0; - - // reaction 29: H2O + S-CH2 (+M) => CH2O + H2 (+M) - qf[1] = sc[1] * sc[7]; - qr[1] = 0.0; - - // reaction 35: CH3 + OH (+M) => CH2O + H2 (+M) - qf[2] = sc[6] * sc[14]; - qr[2] = 0.0; - - // reaction 51: CO + O (+M) => CO2 (+M) - qf[3] = sc[3] * sc[11]; - qr[3] = 0.0; - - // reaction 75: C2H2 + H (+M) <=> C2H3 (+M) - qf[4] = sc[5] * sc[22]; - qr[4] = sc[17]; - - // reaction 83: C2H3 + H (+M) => C2H4 (+M) - qf[5] = sc[5] * sc[17]; - qr[5] = 0.0; - - // reaction 93: C2H4 + H (+M) <=> C2H5 (+M) - qf[6] = sc[5] * sc[18]; - qr[6] = sc[19]; - - // reaction 101: C2H4 + CH3 (+M) <=> N-C3H7 (+M) - qf[7] = sc[14] * sc[18]; - qr[7] = sc[25]; - - // reaction 102: C2H5 + H (+M) <=> C2H6 (+M) - qf[8] = sc[5] * sc[19]; - qr[8] = sc[26]; - - // reaction 108: C2H6 (+M) <=> 2 CH3 (+M) - qf[9] = sc[26]; - qr[9] = (sc[14] * sc[14]); - - // reaction 113: HCCO (+M) => CH + CO (+M) - qf[10] = sc[21]; - qr[10] = 0.0; - - // reaction 149: C3H6 + H (+M) <=> N-C3H7 (+M) - qf[11] = sc[5] * sc[32]; - qr[11] = sc[25]; - - // reaction 32: CH3 + H (+M) <=> CH4 (+M) - qf[12] = sc[5] * sc[14]; - qr[12] = sc[16]; - - // reaction 2: H + O + M => OH + M - qf[13] = sc[3] * sc[5]; - qr[13] = 0.0; - - // reaction 3: H + OH + M => H2O + M - qf[14] = sc[5] * sc[6]; - qr[14] = 0.0; - - // reaction 60: HCO + M <=> CO + H + M - qf[15] = sc[12]; - qr[15] = sc[5] * sc[11]; - - // reaction 61: HCO + H2O <=> CO + H + H2O - qf[16] = sc[7] * sc[12]; - qr[16] = sc[5] * sc[7] * sc[11]; - - // reaction 0: N2 + S-CH2 <=> N2 + T-CH2 - qf[17] = sc[0] * sc[1]; - qr[17] = sc[0] * sc[2]; - - // reaction 1: H2 + O <=> H + OH - qf[18] = sc[3] * sc[4]; - qr[18] = sc[5] * sc[6]; - - // reaction 4: H2 + OH <=> H + H2O - qf[19] = sc[4] * sc[6]; - qr[19] = sc[5] * sc[7]; - - // reaction 5: 2 OH <=> H2O + O - qf[20] = (sc[6] * sc[6]); - qr[20] = sc[3] * sc[7]; - - // reaction 7: H + O2 <=> O + OH - qf[21] = sc[5] * sc[8]; - qr[21] = sc[3] * sc[6]; - - // reaction 8: H + HO2 => H2 + O2 - qf[22] = sc[5] * sc[9]; - qr[22] = 0.0; - - // reaction 9: H + HO2 => H2O + O - qf[23] = sc[5] * sc[9]; - qr[23] = 0.0; - - // reaction 10: H + HO2 => 2 OH - qf[24] = sc[5] * sc[9]; - qr[24] = 0.0; - - // reaction 11: HO2 + O => O2 + OH - qf[25] = sc[3] * sc[9]; - qr[25] = 0.0; - - // reaction 12: HO2 + OH => H2O + O2 - qf[26] = sc[6] * sc[9]; - qr[26] = 0.0; - - // reaction 13: HO2 + OH => H2O + O2 - qf[27] = sc[6] * sc[9]; - qr[27] = 0.0; - - // reaction 14: CH + O => CO + H - qf[28] = sc[3] * sc[10]; - qr[28] = 0.0; - - // reaction 15: CH + OH => H + HCO - qf[29] = sc[6] * sc[10]; - qr[29] = 0.0; - - // reaction 16: CH + H2 <=> H + T-CH2 - qf[30] = sc[4] * sc[10]; - qr[30] = sc[2] * sc[5]; - - // reaction 17: CH + H2O => CH2O + H - qf[31] = sc[7] * sc[10]; - qr[31] = 0.0; - - // reaction 18: CH + O2 => HCO + O - qf[32] = sc[8] * sc[10]; - qr[32] = 0.0; - - // reaction 19: O + T-CH2 => H + HCO - qf[33] = sc[2] * sc[3]; - qr[33] = 0.0; - - // reaction 20: OH + T-CH2 => CH2O + H - qf[34] = sc[2] * sc[6]; - qr[34] = 0.0; - - // reaction 21: OH + T-CH2 <=> CH + H2O - qf[35] = sc[2] * sc[6]; - qr[35] = sc[7] * sc[10]; - - // reaction 22: H2 + T-CH2 <=> CH3 + H - qf[36] = sc[2] * sc[4]; - qr[36] = sc[5] * sc[14]; - - // reaction 23: O2 + T-CH2 => CO2 + 2 H - qf[37] = sc[2] * sc[8]; - qr[37] = 0.0; - - // reaction 24: O2 + T-CH2 => CH2O + O - qf[38] = sc[2] * sc[8]; - qr[38] = 0.0; - - // reaction 25: O2 + T-CH2 => CO + H + OH - qf[39] = sc[2] * sc[8]; - qr[39] = 0.0; - - // reaction 26: H2 + S-CH2 <=> CH3 + H - qf[40] = sc[1] * sc[4]; - qr[40] = sc[5] * sc[14]; - - // reaction 27: O2 + S-CH2 => CO + H + OH - qf[41] = sc[1] * sc[8]; - qr[41] = 0.0; - - // reaction 28: O2 + S-CH2 => CO + H2O - qf[42] = sc[1] * sc[8]; - qr[42] = 0.0; - - // reaction 30: H2O + S-CH2 <=> H2O + T-CH2 - qf[43] = sc[1] * sc[7]; - qr[43] = sc[2] * sc[7]; - - // reaction 31: H2O + S-CH2 => CH2O + H2 - qf[44] = sc[1] * sc[7]; - qr[44] = 0.0; - - // reaction 33: CH3 + O => CH2O + H - qf[45] = sc[3] * sc[14]; - qr[45] = 0.0; - - // reaction 34: CH3 + O => CO + H + H2 - qf[46] = sc[3] * sc[14]; - qr[46] = 0.0; - - // reaction 36: CH3 + OH <=> H2O + T-CH2 - qf[47] = sc[6] * sc[14]; - qr[47] = sc[2] * sc[7]; - - // reaction 37: CH3 + OH <=> H2O + S-CH2 - qf[48] = sc[6] * sc[14]; - qr[48] = sc[1] * sc[7]; - - // reaction 38: CH3 + O2 => CH2O + H + O - qf[49] = sc[8] * sc[14]; - qr[49] = 0.0; - - // reaction 39: CH3 + O2 => CH2O + OH - qf[50] = sc[8] * sc[14]; - qr[50] = 0.0; - - // reaction 40: CH3 + HO2 => CH2O + H + OH - qf[51] = sc[9] * sc[14]; - qr[51] = 0.0; - - // reaction 41: CH3 + HO2 => CH4 + O2 - qf[52] = sc[9] * sc[14]; - qr[52] = 0.0; - - // reaction 42: CH + CH3 => C2H3 + H - qf[53] = sc[10] * sc[14]; - qr[53] = 0.0; - - // reaction 43: CH3 + T-CH2 => C2H4 + H - qf[54] = sc[2] * sc[14]; - qr[54] = 0.0; - - // reaction 44: 2 CH3 <=> C2H5 + H - qf[55] = (sc[14] * sc[14]); - qr[55] = sc[5] * sc[19]; - - // reaction 45: 2 CH3 => CH4 + S-CH2 - qf[56] = (sc[14] * sc[14]); - qr[56] = 0.0; - - // reaction 46: CH4 + H <=> CH3 + H2 - qf[57] = sc[5] * sc[16]; - qr[57] = sc[4] * sc[14]; - - // reaction 47: CH4 + O <=> CH3 + OH - qf[58] = sc[3] * sc[16]; - qr[58] = sc[6] * sc[14]; - - // reaction 48: CH4 + OH <=> CH3 + H2O - qf[59] = sc[6] * sc[16]; - qr[59] = sc[7] * sc[14]; - - // reaction 49: CH + CH4 => C2H4 + H - qf[60] = sc[10] * sc[16]; - qr[60] = 0.0; - - // reaction 50: CH4 + T-CH2 <=> 2 CH3 - qf[61] = sc[2] * sc[16]; - qr[61] = (sc[14] * sc[14]); - - // reaction 52: CO + OH <=> CO2 + H - qf[62] = sc[6] * sc[11]; - qr[62] = sc[5] * sc[15]; - - // reaction 53: CO + OH <=> CO2 + H - qf[63] = sc[6] * sc[11]; - qr[63] = sc[5] * sc[15]; - - // reaction 54: CO + HO2 => CO2 + OH - qf[64] = sc[9] * sc[11]; - qr[64] = 0.0; - - // reaction 55: CO + S-CH2 <=> CO + T-CH2 - qf[65] = sc[1] * sc[11]; - qr[65] = sc[2] * sc[11]; - - // reaction 56: H + HCO => CO + H2 - qf[66] = sc[5] * sc[12]; - qr[66] = 0.0; - - // reaction 57: HCO + O => CO + OH - qf[67] = sc[3] * sc[12]; - qr[67] = 0.0; - - // reaction 58: HCO + O => CO2 + H - qf[68] = sc[3] * sc[12]; - qr[68] = 0.0; - - // reaction 59: HCO + OH => CO + H2O - qf[69] = sc[6] * sc[12]; - qr[69] = 0.0; - - // reaction 62: HCO + O2 => CO + HO2 - qf[70] = sc[8] * sc[12]; - qr[70] = 0.0; - - // reaction 63: CH3 + HCO => CH4 + CO - qf[71] = sc[12] * sc[14]; - qr[71] = 0.0; - - // reaction 64: CH2O + H <=> H2 + HCO - qf[72] = sc[5] * sc[13]; - qr[72] = sc[4] * sc[12]; - - // reaction 65: CH2O + O => HCO + OH - qf[73] = sc[3] * sc[13]; - qr[73] = 0.0; - - // reaction 66: CH2O + OH => H2O + HCO - qf[74] = sc[6] * sc[13]; - qr[74] = 0.0; - - // reaction 67: CH2O + CH3 => CH4 + HCO - qf[75] = sc[13] * sc[14]; - qr[75] = 0.0; - - // reaction 68: CH + CO2 => CO + HCO - qf[76] = sc[10] * sc[15]; - qr[76] = 0.0; - - // reaction 69: CO2 + S-CH2 <=> CO2 + T-CH2 - qf[77] = sc[1] * sc[15]; - qr[77] = sc[2] * sc[15]; - - // reaction 70: CO2 + S-CH2 => CH2O + CO - qf[78] = sc[1] * sc[15]; - qr[78] = 0.0; - - // reaction 71: C2H + O => CH + CO - qf[79] = sc[3] * sc[20]; - qr[79] = 0.0; - - // reaction 72: C2H + OH => H + HCCO - qf[80] = sc[6] * sc[20]; - qr[80] = 0.0; - - // reaction 73: C2H + O2 => CO + HCO - qf[81] = sc[8] * sc[20]; - qr[81] = 0.0; - - // reaction 74: C2H + H2 <=> C2H2 + H - qf[82] = sc[4] * sc[20]; - qr[82] = sc[5] * sc[22]; - - // reaction 76: C2H2 + O => H + HCCO - qf[83] = sc[3] * sc[22]; - qr[83] = 0.0; - - // reaction 77: C2H2 + O => CO + T-CH2 - qf[84] = sc[3] * sc[22]; - qr[84] = 0.0; - - // reaction 78: C2H2 + O => C2H + OH - qf[85] = sc[3] * sc[22]; - qr[85] = 0.0; - - // reaction 79: C2H2 + OH => C2H + H2O - qf[86] = sc[6] * sc[22]; - qr[86] = 0.0; - - // reaction 80: C2H2 + OH => CH3 + CO - qf[87] = sc[6] * sc[22]; - qr[87] = 0.0; - - // reaction 81: C2H2 + OH => CH3 + CO - qf[88] = sc[6] * sc[22]; - qr[88] = 0.0; - - // reaction 82: C2H2 + S-CH2 <=> C3H3 + H - qf[89] = sc[1] * sc[22]; - qr[89] = sc[5] * sc[23]; - - // reaction 84: C2H3 + H => C2H2 + H2 - qf[90] = sc[5] * sc[17]; - qr[90] = 0.0; - - // reaction 85: C2H3 + O => CH3 + CO - qf[91] = sc[3] * sc[17]; - qr[91] = 0.0; - - // reaction 86: C2H3 + OH => C2H2 + H2O - qf[92] = sc[6] * sc[17]; - qr[92] = 0.0; - - // reaction 87: C2H3 + O2 => C2H2 + HO2 - qf[93] = sc[8] * sc[17]; - qr[93] = 0.0; - - // reaction 88: C2H3 + O2 => CH3 + CO + O - qf[94] = sc[8] * sc[17]; - qr[94] = 0.0; - - // reaction 89: C2H3 + O2 => CH2O + HCO - qf[95] = sc[8] * sc[17]; - qr[95] = 0.0; - - // reaction 90: C2H3 + HCO => C2H4 + CO - qf[96] = sc[12] * sc[17]; - qr[96] = 0.0; - - // reaction 91: C2H3 + CH3 => C2H2 + CH4 - qf[97] = sc[14] * sc[17]; - qr[97] = 0.0; - - // reaction 92: C2H3 + CH3 <=> A-C3H5 + H - qf[98] = sc[14] * sc[17]; - qr[98] = sc[5] * sc[24]; - - // reaction 94: C2H4 + H => C2H3 + H2 - qf[99] = sc[5] * sc[18]; - qr[99] = 0.0; - - // reaction 95: C2H4 + O => CH3 + CO + H - qf[100] = sc[3] * sc[18]; - qr[100] = 0.0; - - // reaction 96: C2H4 + O => CH2O + T-CH2 - qf[101] = sc[3] * sc[18]; - qr[101] = 0.0; - - // reaction 97: C2H4 + O => CH3 + HCO - qf[102] = sc[3] * sc[18]; - qr[102] = 0.0; - - // reaction 98: C2H4 + OH => C2H3 + H2O - qf[103] = sc[6] * sc[18]; - qr[103] = 0.0; - - // reaction 99: C2H4 + OH => CH2O + CH3 - qf[104] = sc[6] * sc[18]; - qr[104] = 0.0; - - // reaction 100: C2H4 + CH3 => C2H3 + CH4 - qf[105] = sc[14] * sc[18]; - qr[105] = 0.0; - - // reaction 103: C2H5 + O => CH2O + CH3 - qf[106] = sc[3] * sc[19]; - qr[106] = 0.0; - - // reaction 104: C2H5 + O2 => C2H4 + HO2 - qf[107] = sc[8] * sc[19]; - qr[107] = 0.0; - - // reaction 105: C2H5 + HCO => C2H6 + CO - qf[108] = sc[12] * sc[19]; - qr[108] = 0.0; - - // reaction 106: C2H5 + HO2 => C2H6 + O2 - qf[109] = sc[9] * sc[19]; - qr[109] = 0.0; - - // reaction 107: C2H5 + HO2 => CH2O + CH3 + OH - qf[110] = sc[9] * sc[19]; - qr[110] = 0.0; - - // reaction 109: C2H6 + H => C2H5 + H2 - qf[111] = sc[5] * sc[26]; - qr[111] = 0.0; - - // reaction 110: C2H6 + O => C2H5 + OH - qf[112] = sc[3] * sc[26]; - qr[112] = 0.0; - - // reaction 111: C2H6 + OH => C2H5 + H2O - qf[113] = sc[6] * sc[26]; - qr[113] = 0.0; - - // reaction 112: C2H6 + CH3 => C2H5 + CH4 - qf[114] = sc[14] * sc[26]; - qr[114] = 0.0; - - // reaction 114: H + HCCO => CO + S-CH2 - qf[115] = sc[5] * sc[21]; - qr[115] = 0.0; - - // reaction 115: HCCO + O => 2 CO + H - qf[116] = sc[3] * sc[21]; - qr[116] = 0.0; - - // reaction 116: HCCO + O2 => 2 CO + OH - qf[117] = sc[8] * sc[21]; - qr[117] = 0.0; - - // reaction 117: 2 HCCO => C2H2 + 2 CO - qf[118] = (sc[21] * sc[21]); - qr[118] = 0.0; - - // reaction 118: C2H2 + HCCO => C3H3 + CO - qf[119] = sc[21] * sc[22]; - qr[119] = 0.0; - - // reaction 119: CH3 + HCCO => C2H4 + CO - qf[120] = sc[14] * sc[21]; - qr[120] = 0.0; - - // reaction 120: HCCO + OH => 2 HCO - qf[121] = sc[6] * sc[21]; - qr[121] = 0.0; - - // reaction 121: C3H3 + H <=> P-C3H4 - qf[122] = sc[5] * sc[23]; - qr[122] = sc[27]; - - // reaction 122: C3H3 + H <=> A-C3H4 - qf[123] = sc[5] * sc[23]; - qr[123] = sc[28]; - - // reaction 123: C3H3 + OH => C2H4 + CO - qf[124] = sc[6] * sc[23]; - qr[124] = 0.0; - - // reaction 124: C3H3 + O => C2H2 + CO + H - qf[125] = sc[3] * sc[23]; - qr[125] = 0.0; - - // reaction 125: C3H3 + O2 => CH3 + 2 CO - qf[126] = sc[8] * sc[23]; - qr[126] = 0.0; - - // reaction 126: C3H3 + HO2 => C2H3 + CO + OH - qf[127] = sc[9] * sc[23]; - qr[127] = 0.0; - - // reaction 127: 2 C3H3 <=> A1 - qf[128] = (sc[23] * sc[23]); - qr[128] = sc[29]; - - // reaction 128: 2 C3H3 <=> A1- + H - qf[129] = (sc[23] * sc[23]); - qr[129] = sc[5] * sc[30]; - - // reaction 129: C2H2 + C3H3 <=> C5H5 - qf[130] = sc[22] * sc[23]; - qr[130] = sc[31]; - - // reaction 130: H + P-C3H4 <=> C2H2 + CH3 - qf[131] = sc[5] * sc[27]; - qr[131] = sc[14] * sc[22]; - - // reaction 131: H + P-C3H4 <=> C3H3 + H2 - qf[132] = sc[5] * sc[27]; - qr[132] = sc[4] * sc[23]; - - // reaction 132: OH + P-C3H4 => C3H3 + H2O - qf[133] = sc[6] * sc[27]; - qr[133] = 0.0; - - // reaction 133: CH3 + P-C3H4 => C3H3 + CH4 - qf[134] = sc[14] * sc[27]; - qr[134] = 0.0; - - // reaction 134: O + P-C3H4 => CH3 + HCCO - qf[135] = sc[3] * sc[27]; - qr[135] = 0.0; - - // reaction 135: O + P-C3H4 => C2H4 + CO - qf[136] = sc[3] * sc[27]; - qr[136] = 0.0; - - // reaction 136: OH + P-C3H4 => C2H5 + CO - qf[137] = sc[6] * sc[27]; - qr[137] = 0.0; - - // reaction 137: A-C3H4 + H <=> C2H2 + CH3 - qf[138] = sc[5] * sc[28]; - qr[138] = sc[14] * sc[22]; - - // reaction 138: A-C3H4 <=> P-C3H4 - qf[139] = sc[28]; - qr[139] = sc[27]; - - // reaction 139: A-C3H4 + H <=> H + P-C3H4 - qf[140] = sc[5] * sc[28]; - qr[140] = sc[5] * sc[27]; - - // reaction 140: A-C3H4 + H => C3H3 + H2 - qf[141] = sc[5] * sc[28]; - qr[141] = 0.0; - - // reaction 141: A-C3H4 + OH => C3H3 + H2O - qf[142] = sc[6] * sc[28]; - qr[142] = 0.0; - - // reaction 142: A-C3H4 + CH3 => C3H3 + CH4 - qf[143] = sc[14] * sc[28]; - qr[143] = 0.0; - - // reaction 143: A-C3H4 + H <=> A-C3H5 - qf[144] = sc[5] * sc[28]; - qr[144] = sc[24]; - - // reaction 144: A-C3H5 + H => A-C3H4 + H2 - qf[145] = sc[5] * sc[24]; - qr[145] = 0.0; - - // reaction 145: A-C3H5 + OH => A-C3H4 + H2O - qf[146] = sc[6] * sc[24]; - qr[146] = 0.0; - - // reaction 146: A-C3H5 + CH3 => A-C3H4 + CH4 - qf[147] = sc[14] * sc[24]; - qr[147] = 0.0; - - // reaction 147: A-C3H5 + O2 => C2H2 + CH2O + OH - qf[148] = sc[8] * sc[24]; - qr[148] = 0.0; - - // reaction 148: A-C3H5 + C3H3 => A1 + 2 H - qf[149] = sc[23] * sc[24]; - qr[149] = 0.0; - - // reaction 150: C3H6 <=> C2H3 + CH3 - qf[150] = sc[32]; - qr[150] = sc[14] * sc[17]; - - // reaction 151: A-C3H5 + H <=> C3H6 - qf[151] = sc[5] * sc[24]; - qr[151] = sc[32]; - - // reaction 152: C3H6 + H <=> C2H4 + CH3 - qf[152] = sc[5] * sc[32]; - qr[152] = sc[14] * sc[18]; - - // reaction 153: C3H6 + O => 2 CH3 + CO - qf[153] = sc[3] * sc[32]; - qr[153] = 0.0; - - // reaction 154: C3H6 + O => C2H5 + HCO - qf[154] = sc[3] * sc[32]; - qr[154] = 0.0; - - // reaction 155: C3H6 + H => A-C3H5 + H2 - qf[155] = sc[5] * sc[32]; - qr[155] = 0.0; - - // reaction 156: C3H6 + O => A-C3H5 + OH - qf[156] = sc[3] * sc[32]; - qr[156] = 0.0; - - // reaction 157: C3H6 + OH => A-C3H5 + H2O - qf[157] = sc[6] * sc[32]; - qr[157] = 0.0; - - // reaction 158: C3H6 + CH3 => A-C3H5 + CH4 - qf[158] = sc[14] * sc[32]; - qr[158] = 0.0; - - // reaction 159: C4H8 + H => C2H4 + C2H5 - qf[159] = sc[5] * sc[33]; - qr[159] = 0.0; - - // reaction 160: C4H8 => A-C3H5 + CH3 - qf[160] = sc[33]; - qr[160] = 0.0; - - // reaction 161: C5H5 + HO2 => C5H6 + O2 - qf[161] = sc[9] * sc[31]; - qr[161] = 0.0; - - // reaction 162: 2 C5H5 => A2 + 2 H - qf[162] = (sc[31] * sc[31]); - qr[162] = 0.0; - - // reaction 163: C5H5 + O => C2H2 + C2H3 + CO - qf[163] = sc[3] * sc[31]; - qr[163] = 0.0; - - // reaction 164: C5H5 + HO2 => C2H2 + C2H3 + CO + OH - qf[164] = sc[9] * sc[31]; - qr[164] = 0.0; - - // reaction 165: C5H5 + HO2 => 2 C2H2 + CO + H2O - qf[165] = sc[9] * sc[31]; - qr[165] = 0.0; - - // reaction 166: C5H5 + OH => C2H2 + C2H3 + CO + H - qf[166] = sc[6] * sc[31]; - qr[166] = 0.0; - - // reaction 167: C5H6 <=> C5H5 + H - qf[167] = sc[34]; - qr[167] = sc[5] * sc[31]; - - // reaction 168: C5H6 + H => C5H5 + H2 - qf[168] = sc[5] * sc[34]; - qr[168] = 0.0; - - // reaction 169: C5H6 + H => A-C3H5 + C2H2 - qf[169] = sc[5] * sc[34]; - qr[169] = 0.0; - - // reaction 170: C5H6 + O => C5H5 + OH - qf[170] = sc[3] * sc[34]; - qr[170] = 0.0; - - // reaction 171: C5H6 + OH => C5H5 + H2O - qf[171] = sc[6] * sc[34]; - qr[171] = 0.0; - - // reaction 172: C5H6 + CH3 => C5H5 + CH4 - qf[172] = sc[14] * sc[34]; - qr[172] = 0.0; - - // reaction 173: C5H10 + H => C5H11 - qf[173] = sc[5] * sc[36]; - qr[173] = 0.0; - - // reaction 174: C5H10 => A-C3H5 + C2H5 - qf[174] = sc[36]; - qr[174] = 0.0; - - // reaction 175: C5H11 => C2H4 + N-C3H7 - qf[175] = sc[37]; - qr[175] = 0.0; - - // reaction 176: C5H11 => C5H10 + H - qf[176] = sc[37]; - qr[176] = 0.0; - - // reaction 177: C5H11 => C2H5 + C3H6 - qf[177] = sc[37]; - qr[177] = 0.0; - - // reaction 178: A1- + O2 => C5H5 + CO + O - qf[178] = sc[8] * sc[30]; - qr[178] = 0.0; - - // reaction 179: A1- + O2 => 2 C2H2 + 2 CO + H - qf[179] = sc[8] * sc[30]; - qr[179] = 0.0; - - // reaction 180: A1- + O => C5H5 + CO - qf[180] = sc[3] * sc[30]; - qr[180] = 0.0; - - // reaction 181: A1- + OH => C5H6 + CO - qf[181] = sc[6] * sc[30]; - qr[181] = 0.0; - - // reaction 182: A1- + HO2 => C5H5 + CO + OH - qf[182] = sc[9] * sc[30]; - qr[182] = 0.0; - - // reaction 183: A1- + C2H2 <=> A1C2H2 - qf[183] = sc[22] * sc[30]; - qr[183] = sc[38]; - - // reaction 184: A1 <=> A1- + H - qf[184] = sc[29]; - qr[184] = sc[5] * sc[30]; - - // reaction 185: A1 + H => A1- + H2 - qf[185] = sc[5] * sc[29]; - qr[185] = 0.0; - - // reaction 186: A1 + OH => A1- + H2O - qf[186] = sc[6] * sc[29]; - qr[186] = 0.0; - - // reaction 187: A1 + CH3 => A1- + CH4 - qf[187] = sc[14] * sc[29]; - qr[187] = 0.0; - - // reaction 188: A1 + O => C5H5 + CO + H - qf[188] = sc[3] * sc[29]; - qr[188] = 0.0; - - // reaction 189: A1 + OH => C5H6 + CO + H - qf[189] = sc[6] * sc[29]; - qr[189] = 0.0; - - // reaction 190: A1CH2 <=> C2H2 + C5H5 - qf[190] = sc[39]; - qr[190] = sc[22] * sc[31]; - - // reaction 191: A1CH2 + H <=> A1- + CH3 - qf[191] = sc[5] * sc[39]; - qr[191] = sc[14] * sc[30]; - - // reaction 192: A1CH2 + O => A1CHO + H - qf[192] = sc[3] * sc[39]; - qr[192] = 0.0; - - // reaction 193: A1CH2 + HO2 => A1CHO + H + OH - qf[193] = sc[9] * sc[39]; - qr[193] = 0.0; - - // reaction 194: A1CH2 + C3H3 => A2 + 2 H - qf[194] = sc[23] * sc[39]; - qr[194] = 0.0; - - // reaction 195: A1CH3 + H <=> A1 + CH3 - qf[195] = sc[5] * sc[41]; - qr[195] = sc[14] * sc[29]; - - // reaction 196: A1CH3 <=> A1CH2 + H - qf[196] = sc[41]; - qr[196] = sc[5] * sc[39]; - - // reaction 197: A1CH3 <=> A1- + CH3 - qf[197] = sc[41]; - qr[197] = sc[14] * sc[30]; - - // reaction 198: A1CH3 + H => A1CH2 + H2 - qf[198] = sc[5] * sc[41]; - qr[198] = 0.0; - - // reaction 199: A1CH3 + OH => A1CH2 + H2O - qf[199] = sc[6] * sc[41]; - qr[199] = 0.0; - - // reaction 200: A1CH3 + CH3 => A1CH2 + CH4 - qf[200] = sc[14] * sc[41]; - qr[200] = 0.0; - - // reaction 201: C7H15 => C2H4 + C5H11 - qf[201] = sc[42]; - qr[201] = 0.0; - - // reaction 202: C7H15 => C2H4 + C2H5 + C3H6 - qf[202] = sc[42]; - qr[202] = 0.0; - - // reaction 203: C7H15 => C4H8 + N-C3H7 - qf[203] = sc[42]; - qr[203] = 0.0; - - // reaction 204: C7H15 => C2H5 + C5H10 - qf[204] = sc[42]; - qr[204] = 0.0; - - // reaction 205: N-C7H16 => C2H5 + C5H11 - qf[205] = sc[43]; - qr[205] = 0.0; - - // reaction 206: N-C7H16 => C2H4 + C2H5 + N-C3H7 - qf[206] = sc[43]; - qr[206] = 0.0; - - // reaction 207: H + N-C7H16 => C7H15 + H2 - qf[207] = sc[5] * sc[43]; - qr[207] = 0.0; - - // reaction 208: N-C7H16 + O => C7H15 + OH - qf[208] = sc[3] * sc[43]; - qr[208] = 0.0; - - // reaction 209: N-C7H16 + OH => C7H15 + H2O - qf[209] = sc[6] * sc[43]; - qr[209] = 0.0; - - // reaction 210: CH3 + N-C7H16 => C7H15 + CH4 - qf[210] = sc[14] * sc[43]; - qr[210] = 0.0; - - // reaction 211: A1CHO => A1- + HCO - qf[211] = sc[40]; - qr[211] = 0.0; - - // reaction 212: A1CHO + H => A1- + CO + H2 - qf[212] = sc[5] * sc[40]; - qr[212] = 0.0; - - // reaction 213: A1CHO + CH3 => A1- + CH4 + CO - qf[213] = sc[14] * sc[40]; - qr[213] = 0.0; - - // reaction 214: A1C2H* + C2H2 <=> A2- - qf[214] = sc[22] * sc[44]; - qr[214] = sc[45]; - - // reaction 215: A1C2H* + C2H4 <=> A2 + H - qf[215] = sc[18] * sc[44]; - qr[215] = sc[5] * sc[35]; - - // reaction 216: A1C2H <=> A1C2H* + H - qf[216] = sc[46]; - qr[216] = sc[5] * sc[44]; - - // reaction 217: A1C2H + H <=> A1C2H* + H2 - qf[217] = sc[5] * sc[46]; - qr[217] = sc[4] * sc[44]; - - // reaction 218: A1C2H + OH <=> A1C2H* + H2O - qf[218] = sc[6] * sc[46]; - qr[218] = sc[7] * sc[44]; - - // reaction 219: A1C2H2 <=> A1C2H + H - qf[219] = sc[38]; - qr[219] = sc[5] * sc[46]; - - // reaction 220: A1C2H2 + C2H2 <=> A2 + H - qf[220] = sc[22] * sc[38]; - qr[220] = sc[5] * sc[35]; - - // reaction 221: A2 <=> A2- + H - qf[221] = sc[35]; - qr[221] = sc[5] * sc[45]; - - // reaction 222: A2 + H <=> A2- + H2 - qf[222] = sc[5] * sc[35]; - qr[222] = sc[4] * sc[45]; - - // reaction 223: A2 + OH <=> A2- + H2O - qf[223] = sc[6] * sc[35]; - qr[223] = sc[7] * sc[45]; - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 47; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[47]; - gibbs(g_RT, T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - amrex::Real refC = 101325 / 8.31446 * invT; - amrex::Real refCinv = 1 / refC; - - // Evaluate the kfs - amrex::Real k_f, Corr; - amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; - - // reaction 0: N2 + S-CH2 <=> N2 + T-CH2 - k_f = 15000000 * exp(-(301.879677816251) * invT); - qf[17] *= k_f; - qr[17] *= k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[1] - g_RT[2])); - // reaction 1: H2 + O <=> H + OH - k_f = 0.0459 * exp((2.7) * logT - (3149.91491260459) * invT); - qf[18] *= k_f; - qr[18] *= k_f * exp(-(g_RT[3] + g_RT[4] - g_RT[5] - g_RT[6])); - // reaction 2: H + O + M => OH + M - k_f = 9430000 * exp((-1) * logT); - Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - qf[13] *= Corr * k_f; - qr[13] *= Corr * k_f * exp(-(g_RT[3] + g_RT[5] - g_RT[6])) * (refC); - // reaction 3: H + OH + M => H2O + M - k_f = 44000000000 * exp((-2) * logT); - Corr = mixture + sc[4] + (5.3) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - qf[14] *= Corr * k_f; - qr[14] *= Corr * k_f * exp(-(g_RT[5] + g_RT[6] - g_RT[7])) * (refC); - // reaction 4: H2 + OH <=> H + H2O - k_f = 173 * exp((1.51) * logT - (1725.89729521042) * invT); - qf[19] *= k_f; - qr[19] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[6] - g_RT[7])); - // reaction 5: 2 OH <=> H2O + O - k_f = 0.0397 * exp((2.4) * logT - (-1061.9985158476) * invT); - qf[20] *= k_f; - qr[20] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); - // reaction 6: H + O2 (+M) => HO2 (+M) - k_f = 5120000 * exp((0.44) * logT); - Corr = mixture + (-0.25) * sc[4] + (10.89) * sc[7] + (-0.15) * sc[8] + - (0.0900000000000001) * sc[11] + (1.18) * sc[15]; - redP = Corr / k_f * 63300000 * exp(-1.4 * logT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(0.0 + 0.5 * exp(-T * 1e-10) + exp(-10000000000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[0] *= Corr * k_f; - qr[0] *= Corr * k_f * exp(-(g_RT[5] + g_RT[8] - g_RT[9])) * (refC); - // reaction 7: H + O2 <=> O + OH - k_f = 26400000000 * exp((-0.67) * logT - (8575.37055581147) * invT); - qf[21] *= k_f; - qr[21] *= k_f * exp(-(-g_RT[3] + g_RT[5] - g_RT[6] + g_RT[8])); - // reaction 8: H + HO2 => H2 + O2 - k_f = 3.649 * exp((2.07) * logT - (-549.643435391863) * invT); - qf[22] *= k_f; - qr[22] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[8] + g_RT[9])); - // reaction 9: H + HO2 => H2O + O - k_f = 3970000 * exp(-(337.965344921108) * invT); - qf[23] *= k_f; - qr[23] *= k_f * exp(-(-g_RT[3] + g_RT[5] - g_RT[7] + g_RT[9])); - // reaction 10: H + HO2 => 2 OH - k_f = 74900000 * exp(-(319.925027452009) * invT); - qf[24] *= k_f; - qr[24] *= k_f * exp(-(g_RT[5] - 2.000000 * g_RT[6] + g_RT[9])); - // reaction 11: HO2 + O => O2 + OH - k_f = 40000000; - qf[25] *= k_f; - qr[25] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[8] + g_RT[9])); - // reaction 12: HO2 + OH => H2O + O2 - k_f = 23800000 * exp(-(-251.366788902774) * invT); - qf[26] *= k_f; - qr[26] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[8] + g_RT[9])); - // reaction 13: HO2 + OH => H2O + O2 - k_f = 10000000000 * exp(-(8720.90081556219) * invT); - qf[27] *= k_f; - qr[27] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[8] + g_RT[9])); - // reaction 14: CH + O => CO + H - k_f = 57000000; - qf[28] *= k_f; - qr[28] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[10] - g_RT[11])); - // reaction 15: CH + OH => H + HCO - k_f = 30000000; - qf[29] *= k_f; - qr[29] *= k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[10] - g_RT[12])); - // reaction 16: CH + H2 <=> H + T-CH2 - k_f = 108000000 * exp(-(1564.73209365314) * invT); - qf[30] *= k_f; - qr[30] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[5] + g_RT[10])); - // reaction 17: CH + H2O => CH2O + H - k_f = 5710000 * exp(-(-380.059419015673) * invT); - qf[31] *= k_f; - qr[31] *= k_f * exp(-(-g_RT[5] + g_RT[7] + g_RT[10] - g_RT[13])); - // reaction 18: CH + O2 => HCO + O - k_f = 67100000; - qf[32] *= k_f; - qr[32] *= k_f * exp(-(-g_RT[3] + g_RT[8] + g_RT[10] - g_RT[12])); - // reaction 19: O + T-CH2 => H + HCO - k_f = 80000000; - qf[33] *= k_f; - qr[33] *= k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[5] - g_RT[12])); - // reaction 20: OH + T-CH2 => CH2O + H - k_f = 20000000; - qf[34] *= k_f; - qr[34] *= k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[6] - g_RT[13])); - // reaction 21: OH + T-CH2 <=> CH + H2O - k_f = 11.3 * exp((2) * logT - (1509.40845341457) * invT); - qf[35] *= k_f; - qr[35] *= k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[7] - g_RT[10])); - // reaction 22: H2 + T-CH2 <=> CH3 + H - k_f = 0.5 * exp((2) * logT - (3638.21623643486) * invT); - qf[36] *= k_f; - qr[36] *= k_f * exp(-(g_RT[2] + g_RT[4] - g_RT[5] - g_RT[14])); - // reaction 23: O2 + T-CH2 => CO2 + 2 H - k_f = 5800000 * exp(-(755.308086706252) * invT); - qf[37] *= k_f; - qr[37] *= - k_f * exp(-(g_RT[2] - 2.000000 * g_RT[5] + g_RT[8] - g_RT[15])) * (refCinv); - // reaction 24: O2 + T-CH2 => CH2O + O - k_f = 2400000 * exp(-(755.308086706252) * invT); - qf[38] *= k_f; - qr[38] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[8] - g_RT[13])); - // reaction 25: O2 + T-CH2 => CO + H + OH - k_f = 5000000 * exp(-(755.308086706252) * invT); - qf[39] *= k_f; - qr[39] *= - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[6] + g_RT[8] - g_RT[11])) * (refCinv); - // reaction 26: H2 + S-CH2 <=> CH3 + H - k_f = 70000000; - qf[40] *= k_f; - qr[40] *= k_f * exp(-(g_RT[1] + g_RT[4] - g_RT[5] - g_RT[14])); - // reaction 27: O2 + S-CH2 => CO + H + OH - k_f = 28000000; - qf[41] *= k_f; - qr[41] *= - k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[6] + g_RT[8] - g_RT[11])) * (refCinv); - // reaction 28: O2 + S-CH2 => CO + H2O - k_f = 12000000; - qf[42] *= k_f; - qr[42] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[8] - g_RT[11])); - // reaction 29: H2O + S-CH2 (+M) => CH2O + H2 (+M) - k_f = 482000000000 * exp((-1.16) * logT - (576.102567679875) * invT); - Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - redP = Corr / k_f * 1.88e+26 * exp(-6.36 * logT - (2536.52902215524) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.3973) * exp(-T * 0.00480769230769231) + - 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[1] *= Corr * k_f; - qr[1] *= Corr * k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[7] - g_RT[13])); - // reaction 30: H2O + S-CH2 <=> H2O + T-CH2 - k_f = 30000000; - qf[43] *= k_f; - qr[43] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[7] - g_RT[7])); - // reaction 31: H2O + S-CH2 => CH2O + H2 - k_f = 68200 * exp((0.25) * logT - (-470.261006361169) * invT); - qf[44] *= k_f; - qr[44] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[7] - g_RT[13])); - // reaction 32: CH3 + H (+M) <=> CH4 (+M) - k_f = 69200000 * exp((0.18) * logT); - Corr = mixture + sc[4] + (5) * sc[7] + (0.5) * sc[11] + sc[15] + - (2) * sc[16] + (2) * sc[26]; - redP = Corr / k_f * 3.47e+26 * exp(-6.3 * logT - (2553.36665179307) * invT); - Corr = redP / (1. + redP); - qf[12] *= Corr * k_f; - qr[12] *= Corr * k_f * exp(-(g_RT[5] + g_RT[14] - g_RT[16])) * (refC); - // reaction 33: CH3 + O => CH2O + H - k_f = 50600000; - qf[45] *= k_f; - qr[45] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[13] + g_RT[14])); - // reaction 34: CH3 + O => CO + H + H2 - k_f = 33700000; - qf[46] *= k_f; - qr[46] *= - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[5] - g_RT[11] + g_RT[14])) * (refCinv); - // reaction 35: CH3 + OH (+M) => CH2O + H2 (+M) - k_f = 2790000000000 * exp((-1.43) * logT - (669.912218519191) * invT); - Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - redP = Corr / k_f * 4e+24 * exp(-5.92 * logT - (1580.37206762635) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.588) * exp(-T * 0.00512820512820513) + - 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[2] *= Corr * k_f; - qr[2] *= Corr * k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[13] + g_RT[14])); - // reaction 36: CH3 + OH <=> H2O + T-CH2 - k_f = 56 * exp((1.6) * logT - (2727.76141949435) * invT); - qf[47] *= k_f; - qr[47] *= k_f * exp(-(-g_RT[2] + g_RT[6] - g_RT[7] + g_RT[14])); - // reaction 37: CH3 + OH <=> H2O + S-CH2 - k_f = 644000000000 * exp((-1.34) * logT - (713.208980445029) * invT); - qf[48] *= k_f; - qr[48] *= k_f * exp(-(-g_RT[1] + g_RT[6] - g_RT[7] + g_RT[14])); - // reaction 38: CH3 + O2 => CH2O + H + O - k_f = 13800000 * exp(-(15338.2452603942) * invT); - qf[49] *= k_f; - qr[49] *= k_f * exp(-(-g_RT[3] - g_RT[5] + g_RT[8] - g_RT[13] + g_RT[14])) * - (refCinv); - // reaction 39: CH3 + O2 => CH2O + OH - k_f = 587000 * exp(-(6964.93129240328) * invT); - qf[50] *= k_f; - qr[50] *= k_f * exp(-(-g_RT[6] + g_RT[8] - g_RT[13] + g_RT[14])); - // reaction 40: CH3 + HO2 => CH2O + H + OH - k_f = 10000000; - qf[51] *= k_f; - qr[51] *= k_f * exp(-(-g_RT[5] - g_RT[6] + g_RT[9] - g_RT[13] + g_RT[14])) * - (refCinv); - // reaction 41: CH3 + HO2 => CH4 + O2 - k_f = 3610000; - qf[52] *= k_f; - qr[52] *= k_f * exp(-(-g_RT[8] + g_RT[9] + g_RT[14] - g_RT[16])); - // reaction 42: CH + CH3 => C2H3 + H - k_f = 30000000; - qf[53] *= k_f; - qr[53] *= k_f * exp(-(-g_RT[5] + g_RT[10] + g_RT[14] - g_RT[17])); - // reaction 43: CH3 + T-CH2 => C2H4 + H - k_f = 100000000; - qf[54] *= k_f; - qr[54] *= k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[14] - g_RT[18])); - // reaction 44: 2 CH3 <=> C2H5 + H - k_f = 6840000 * exp((0.1) * logT - (5334.04633586345) * invT); - qf[55] *= k_f; - qr[55] *= k_f * exp(-(-g_RT[5] + 2.000000 * g_RT[14] - g_RT[19])); - // reaction 45: 2 CH3 => CH4 + S-CH2 - k_f = 2632000 * exp((-0.06) * logT - (6874.72970505778) * invT); - qf[56] *= k_f; - qr[56] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[14] - g_RT[16])); - // reaction 46: CH4 + H <=> CH3 + H2 - k_f = 660 * exp((1.62) * logT - (5455.52283898871) * invT); - qf[57] *= k_f; - qr[57] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[14] + g_RT[16])); - // reaction 47: CH4 + O <=> CH3 + OH - k_f = 1020 * exp((1.5) * logT - (4327.37649242108) * invT); - qf[58] *= k_f; - qr[58] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[14] + g_RT[16])); - // reaction 48: CH4 + OH <=> CH3 + H2O - k_f = 100 * exp((1.6) * logT - (1569.54284497824) * invT); - qf[59] *= k_f; - qr[59] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[14] + g_RT[16])); - // reaction 49: CH + CH4 => C2H4 + H - k_f = 60000000; - qf[60] *= k_f; - qr[60] *= k_f * exp(-(-g_RT[5] + g_RT[10] + g_RT[16] - g_RT[18])); - // reaction 50: CH4 + T-CH2 <=> 2 CH3 - k_f = 2.46 * exp((2) * logT - (4161.40053953871) * invT); - qf[61] *= k_f; - qr[61] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[14] + g_RT[16])); - // reaction 51: CO + O (+M) => CO2 (+M) - k_f = 13600 * exp(-(1200.31264861068) * invT); - Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - redP = - Corr / k_f * 1170000000000 * exp(-2.79 * logT - (2109.56477771991) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 1e-07) + exp(-10000000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[3] *= Corr * k_f; - qr[3] *= Corr * k_f * exp(-(g_RT[3] + g_RT[11] - g_RT[15])) * (refC); - // reaction 52: CO + OH <=> CO2 + H - k_f = 800000 * exp((0.14) * logT - (3699.55834799645) * invT); - qf[62] *= k_f; - qr[62] *= k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[11] - g_RT[15])); - // reaction 53: CO + OH <=> CO2 + H - k_f = 87800 * exp((0.03) * logT - (-8.41881481891296) * invT); - qf[63] *= k_f; - qr[63] *= k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[11] - g_RT[15])); - // reaction 54: CO + HO2 => CO2 + OH - k_f = 30100000 * exp(-(11573.741769509) * invT); - qf[64] *= k_f; - qr[64] *= k_f * exp(-(-g_RT[6] + g_RT[9] + g_RT[11] - g_RT[15])); - // reaction 55: CO + S-CH2 <=> CO + T-CH2 - k_f = 9000000; - qf[65] *= k_f; - qr[65] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[11] - g_RT[11])); - // reaction 56: H + HCO => CO + H2 - k_f = 120000000; - qf[66] *= k_f; - qr[66] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[11] + g_RT[12])); - // reaction 57: HCO + O => CO + OH - k_f = 30000000; - qf[67] *= k_f; - qr[67] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[11] + g_RT[12])); - // reaction 58: HCO + O => CO2 + H - k_f = 30000000; - qf[68] *= k_f; - qr[68] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[12] - g_RT[15])); - // reaction 59: HCO + OH => CO + H2O - k_f = 30200000; - qf[69] *= k_f; - qr[69] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[11] + g_RT[12])); - // reaction 60: HCO + M <=> CO + H + M - k_f = 187000000000 * exp((-1) * logT - (8554.92486267982) * invT); - Corr = mixture + sc[4] + (-1) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - qf[15] *= Corr * k_f; - qr[15] *= Corr * k_f * exp(-(-g_RT[5] - g_RT[11] + g_RT[12])) * (refCinv); - // reaction 61: HCO + H2O <=> CO + H + H2O - k_f = 2240000000000 * exp((-1) * logT - (8554.92486267982) * invT); - qf[16] *= k_f; - qr[16] *= k_f * exp(-(-g_RT[5] - g_RT[11] + g_RT[12])) * (refCinv); - // reaction 62: HCO + O2 => CO + HO2 - k_f = 12000 * exp((0.81) * logT - (-365.627165040393) * invT); - qf[70] *= k_f; - qr[70] *= k_f * exp(-(g_RT[8] - g_RT[9] - g_RT[11] + g_RT[12])); - // reaction 63: CH3 + HCO => CH4 + CO - k_f = 26500000; - qf[71] *= k_f; - qr[71] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[14] - g_RT[16])); - // reaction 64: CH2O + H <=> H2 + HCO - k_f = 57.4 * exp((1.9) * logT - (1379.51816763706) * invT); - qf[72] *= k_f; - qr[72] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[12] + g_RT[13])); - // reaction 65: CH2O + O => HCO + OH - k_f = 39000000 * exp(-(1781.22093544899) * invT); - qf[73] *= k_f; - qr[73] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[12] + g_RT[13])); - // reaction 66: CH2O + OH => H2O + HCO - k_f = 3430 * exp((1.18) * logT - (-224.907656614761) * invT); - qf[74] *= k_f; - qr[74] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[12] + g_RT[13])); - // reaction 67: CH2O + CH3 => CH4 + HCO - k_f = 0.00332 * exp((2.81) * logT - (2949.0610126153) * invT); - qf[75] *= k_f; - qr[75] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[14] - g_RT[16])); - // reaction 68: CH + CO2 => CO + HCO - k_f = 190000000 * exp(-(7946.34972355557) * invT); - qf[76] *= k_f; - qr[76] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[12] + g_RT[15])); - // reaction 69: CO2 + S-CH2 <=> CO2 + T-CH2 - k_f = 7000000; - qf[77] *= k_f; - qr[77] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[15] - g_RT[15])); - // reaction 70: CO2 + S-CH2 => CH2O + CO - k_f = 14000000; - qf[78] *= k_f; - qr[78] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[13] + g_RT[15])); - // reaction 71: C2H + O => CH + CO - k_f = 50000000; - qf[79] *= k_f; - qr[79] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[11] + g_RT[20])); - // reaction 72: C2H + OH => H + HCCO - k_f = 20000000; - qf[80] *= k_f; - qr[80] *= k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[20] - g_RT[21])); - // reaction 73: C2H + O2 => CO + HCO - k_f = 10000000 * exp(-(-380.059419015673) * invT); - qf[81] *= k_f; - qr[81] *= k_f * exp(-(g_RT[8] - g_RT[11] - g_RT[12] + g_RT[20])); - // reaction 74: C2H + H2 <=> C2H2 + H - k_f = 3.31 * exp((2.26) * logT - (453.423376723343) * invT); - qf[82] *= k_f; - qr[82] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[20] - g_RT[22])); - // reaction 75: C2H2 + H (+M) <=> C2H3 (+M) - k_f = 17100 * exp((1.27) * logT - (1362.67550583257) * invT); - Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - redP = Corr / k_f * 6.34e+19 * exp(-4.66 * logT - (1902.69743857425) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.7878) * exp(-T * 1) + 0.2122 * exp(-T * -9.79431929480901e-05) + 0.0); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[4] *= Corr * k_f; - qr[4] *= Corr * k_f * exp(-(g_RT[5] - g_RT[17] + g_RT[22])) * (refC); - // reaction 76: C2H2 + O => H + HCCO - k_f = 8.1 * exp((2) * logT - (956.161986695548) * invT); - qf[83] *= k_f; - qr[83] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[21] + g_RT[22])); - // reaction 77: C2H2 + O => CO + T-CH2 - k_f = 12.5 * exp((2) * logT - (956.161986695548) * invT); - qf[84] *= k_f; - qr[84] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] + g_RT[22])); - // reaction 78: C2H2 + O => C2H + OH - k_f = 33240000000 * exp((-0.44) * logT - (15447.6948852067) * invT); - qf[85] *= k_f; - qr[85] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[20] + g_RT[22])); - // reaction 79: C2H2 + OH => C2H + H2O - k_f = 2.63 * exp((2.14) * logT - (8584.99205846165) * invT); - qf[86] *= k_f; - qr[86] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[20] + g_RT[22])); - // reaction 80: C2H2 + OH => CH3 + CO - k_f = 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); - qf[87] *= k_f; - qr[87] *= k_f * exp(-(g_RT[6] - g_RT[11] - g_RT[14] + g_RT[22])); - // reaction 81: C2H2 + OH => CH3 + CO - k_f = 1280 * exp((0.73) * logT - (1297.73036294382) * invT); - qf[88] *= k_f; - qr[88] *= k_f * exp(-(g_RT[6] - g_RT[11] - g_RT[14] + g_RT[22])); - // reaction 82: C2H2 + S-CH2 <=> C3H3 + H - k_f = 190000000; - qf[89] *= k_f; - qr[89] *= k_f * exp(-(g_RT[1] - g_RT[5] + g_RT[22] - g_RT[23])); - // reaction 83: C2H3 + H (+M) => C2H4 (+M) - k_f = 6080000 * exp((0.27) * logT - (140.719508425632) * invT); - Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.57365497185) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.218) * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[5] *= Corr * k_f; - qr[5] *= Corr * k_f * exp(-(g_RT[5] + g_RT[17] - g_RT[18])) * (refC); - // reaction 84: C2H3 + H => C2H2 + H2 - k_f = 30000000; - qf[90] *= k_f; - qr[90] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[17] - g_RT[22])); - // reaction 85: C2H3 + O => CH3 + CO - k_f = 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); - qf[91] *= k_f; - qr[91] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[14] + g_RT[17])); - // reaction 86: C2H3 + OH => C2H2 + H2O - k_f = 5000000; - qf[92] *= k_f; - qr[92] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[17] - g_RT[22])); - // reaction 87: C2H3 + O2 => C2H2 + HO2 - k_f = 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); - qf[93] *= k_f; - qr[93] *= k_f * exp(-(g_RT[8] - g_RT[9] + g_RT[17] - g_RT[22])); - // reaction 88: C2H3 + O2 => CH3 + CO + O - k_f = 303000 * exp((0.29) * logT - (6.0134391563664) * invT); - qf[94] *= k_f; - qr[94] *= k_f * exp(-(-g_RT[3] + g_RT[8] - g_RT[11] - g_RT[14] + g_RT[17])) * - (refCinv); - // reaction 89: C2H3 + O2 => CH2O + HCO - k_f = 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); - qf[95] *= k_f; - qr[95] *= k_f * exp(-(g_RT[8] - g_RT[12] - g_RT[13] + g_RT[17])); - // reaction 90: C2H3 + HCO => C2H4 + CO - k_f = 90000000; - qf[96] *= k_f; - qr[96] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[17] - g_RT[18])); - // reaction 91: C2H3 + CH3 => C2H2 + CH4 - k_f = 9030000 * exp(-(-384.870170340766) * invT); - qf[97] *= k_f; - qr[97] *= k_f * exp(-(g_RT[14] - g_RT[16] + g_RT[17] - g_RT[22])); - // reaction 92: C2H3 + CH3 <=> A-C3H5 + H - k_f = 1930000000000 * exp((-1.25) * logT - (3859.5158295558) * invT); - qf[98] *= k_f; - qr[98] *= k_f * exp(-(-g_RT[5] + g_RT[14] + g_RT[17] - g_RT[24])); - // reaction 93: C2H4 + H (+M) <=> C2H5 (+M) - k_f = 1370 * exp((1.46) * logT - (681.939096831924) * invT); - Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - redP = Corr / k_f * 2.03e+27 * exp(-6.64 * logT - (2903.35887502691) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (1.569) * exp(-T * 0.00334448160535117) + - -0.569 * exp(-T * -0.000109325461900077) + exp(-152.4 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[6] *= Corr * k_f; - qr[6] *= Corr * k_f * exp(-(g_RT[5] + g_RT[18] - g_RT[19])) * (refC); - // reaction 94: C2H4 + H => C2H3 + H2 - k_f = 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); - qf[99] *= k_f; - qr[99] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[17] + g_RT[18])); - // reaction 95: C2H4 + O => CH3 + CO + H - k_f = 7660 * exp((0.88) * logT - (573.697192017329) * invT); - qf[100] *= k_f; - qr[100] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[11] - g_RT[14] + g_RT[18])) * - (refCinv); - // reaction 96: C2H4 + O => CH2O + T-CH2 - k_f = 0.0715 * exp((2.47) * logT - (467.855630698622) * invT); - qf[101] *= k_f; - qr[101] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[13] + g_RT[18])); - // reaction 97: C2H4 + O => CH3 + HCO - k_f = 389 * exp((1.36) * logT - (446.207249735703) * invT); - qf[102] *= k_f; - qr[102] *= k_f * exp(-(g_RT[3] - g_RT[12] - g_RT[14] + g_RT[18])); - // reaction 98: C2H4 + OH => C2H3 + H2O - k_f = 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); - qf[103] *= k_f; - qr[103] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[17] + g_RT[18])); - // reaction 99: C2H4 + OH => CH2O + CH3 - k_f = 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - qf[104] *= k_f; - qr[104] *= k_f * exp(-(g_RT[6] - g_RT[13] - g_RT[14] + g_RT[18])); - // reaction 100: C2H4 + CH3 => C2H3 + CH4 - k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); - qf[105] *= k_f; - qr[105] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[17] + g_RT[18])); - // reaction 101: C2H4 + CH3 (+M) <=> N-C3H7 (+M) - k_f = 2.55 * exp((1.6) * logT - (2868.48092791999) * invT); - Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - redP = Corr / k_f * 3e+51 * exp(-14.6 * logT - (9143.05430867243) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.8106) * exp(-T * 0.0036101083032491) + - 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[7] *= Corr * k_f; - qr[7] *= Corr * k_f * exp(-(g_RT[14] + g_RT[18] - g_RT[25])) * (refC); - // reaction 102: C2H5 + H (+M) <=> C2H6 (+M) - k_f = 521000000000 * exp((-0.99) * logT - (794.99678513827) * invT); - Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3363.99837873789) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.1578) * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[8] *= Corr * k_f; - qr[8] *= Corr * k_f * exp(-(g_RT[5] + g_RT[19] - g_RT[26])) * (refC); - // reaction 103: C2H5 + O => CH2O + CH3 - k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - qf[106] *= k_f; - qr[106] *= k_f * exp(-(g_RT[3] - g_RT[13] - g_RT[14] + g_RT[19])); - // reaction 104: C2H5 + O2 => C2H4 + HO2 - k_f = 19.2 * exp((1.02) * logT - (-1023.51250524685) * invT); - qf[107] *= k_f; - qr[107] *= k_f * exp(-(g_RT[8] - g_RT[9] - g_RT[18] + g_RT[19])); - // reaction 105: C2H5 + HCO => C2H6 + CO - k_f = 120000000; - qf[108] *= k_f; - qr[108] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[19] - g_RT[26])); - // reaction 106: C2H5 + HO2 => C2H6 + O2 - k_f = 300000; - qf[109] *= k_f; - qr[109] *= k_f * exp(-(-g_RT[8] + g_RT[9] + g_RT[19] - g_RT[26])); - // reaction 107: C2H5 + HO2 => CH2O + CH3 + OH - k_f = 31000000; - qf[110] *= k_f; - qr[110] *= k_f * exp(-(-g_RT[6] + g_RT[9] - g_RT[13] - g_RT[14] + g_RT[19])) * - (refCinv); - // reaction 108: C2H6 (+M) <=> 2 CH3 (+M) - k_f = 1.88e+50 * exp((-9.72) * logT - (54016.4141771433) * invT); - Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - redP = Corr / k_f * 3.72e+59 * exp(-13.14 * logT - (51116.6633656102) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.61) * exp(-T * 0.01) + 0.39 * exp(-T * 0.000526315789473684) + - exp(-6000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[9] *= Corr * k_f; - qr[9] *= Corr * k_f * exp(-(-2.000000 * g_RT[14] + g_RT[26])) * (refCinv); - // reaction 109: C2H6 + H => C2H5 + H2 - k_f = 0.17 * exp((2.7) * logT - (2888.92662105163) * invT); - qf[111] *= k_f; - qr[111] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[19] + g_RT[26])); - // reaction 110: C2H6 + O => C2H5 + OH - k_f = 89.8 * exp((1.92) * logT - (2863.67017659489) * invT); - qf[112] *= k_f; - qr[112] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[19] + g_RT[26])); - // reaction 111: C2H6 + OH => C2H5 + H2O - k_f = 1.61 * exp((2.22) * logT - (372.843292028033) * invT); - qf[113] *= k_f; - qr[113] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[19] + g_RT[26])); - // reaction 112: C2H6 + CH3 => C2H5 + CH4 - k_f = 843000000 * exp(-(11199.6957896497) * invT); - qf[114] *= k_f; - qr[114] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[19] + g_RT[26])); - // reaction 113: HCCO (+M) => CH + CO (+M) - k_f = 2.255e+20 * exp((-1.44) * logT - (37606.5438660847) * invT); - Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - redP = Corr / k_f * 1.213e+29 * exp(-5.18 * logT - (38580.7461702494) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4243) * exp(-T * 0.00421940928270042) + - 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[10] *= Corr * k_f; - qr[10] *= Corr * k_f * exp(-(-g_RT[10] - g_RT[11] + g_RT[21])) * (refCinv); - // reaction 114: H + HCCO => CO + S-CH2 - k_f = 100000000; - qf[115] *= k_f; - qr[115] *= k_f * exp(-(-g_RT[1] + g_RT[5] - g_RT[11] + g_RT[21])); - // reaction 115: HCCO + O => 2 CO + H - k_f = 100000000; - qf[116] *= k_f; - qr[116] *= k_f * exp(-(g_RT[3] - g_RT[5] - 2.000000 * g_RT[11] + g_RT[21])) * - (refCinv); - // reaction 116: HCCO + O2 => 2 CO + OH - k_f = 42000 * exp(-(429.369620097877) * invT); - qf[117] *= k_f; - qr[117] *= k_f * exp(-(-g_RT[6] + g_RT[8] - 2.000000 * g_RT[11] + g_RT[21])) * - (refCinv); - // reaction 117: 2 HCCO => C2H2 + 2 CO - k_f = 10000000; - qf[118] *= k_f; - qr[118] *= k_f * - exp(-(-2.000000 * g_RT[11] + 2.000000 * g_RT[21] - g_RT[22])) * - (refCinv); - // reaction 118: C2H2 + HCCO => C3H3 + CO - k_f = 100000 * exp(-(1509.40845341457) * invT); - qf[119] *= k_f; - qr[119] *= k_f * exp(-(-g_RT[11] + g_RT[21] + g_RT[22] - g_RT[23])); - // reaction 119: CH3 + HCCO => C2H4 + CO - k_f = 50000000; - qf[120] *= k_f; - qr[120] *= k_f * exp(-(-g_RT[11] + g_RT[14] - g_RT[18] + g_RT[21])); - // reaction 120: HCCO + OH => 2 HCO - k_f = 10000000; - qf[121] *= k_f; - qr[121] *= k_f * exp(-(g_RT[6] - 2.000000 * g_RT[12] + g_RT[21])); - // reaction 121: C3H3 + H <=> P-C3H4 - k_f = 7.94e+23 * exp((-5.06) * logT - (2446.32743480975) * invT); - qf[122] *= k_f; - qr[122] *= k_f * exp(-(g_RT[5] + g_RT[23] - g_RT[27])) * (refC); - // reaction 122: C3H3 + H <=> A-C3H4 - k_f = 3.16e+23 * exp((-5) * logT - (2370.55306927287) * invT); - qf[123] *= k_f; - qr[123] *= k_f * exp(-(g_RT[5] + g_RT[23] - g_RT[28])) * (refC); - // reaction 123: C3H3 + OH => C2H4 + CO - k_f = 1280 * exp((0.73) * logT - (1297.73036294382) * invT); - qf[124] *= k_f; - qr[124] *= k_f * exp(-(g_RT[6] - g_RT[11] - g_RT[18] + g_RT[23])); - // reaction 124: C3H3 + O => C2H2 + CO + H - k_f = 69500000; - qf[125] *= k_f; - qr[125] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[11] - g_RT[22] + g_RT[23])) * - (refCinv); - // reaction 125: C3H3 + O2 => CH3 + 2 CO - k_f = 0.17 * exp((1.7) * logT - (755.308086706252) * invT); - qf[126] *= k_f; - qr[126] *= k_f * exp(-(g_RT[8] - 2.000000 * g_RT[11] - g_RT[14] + g_RT[23])) * - (refCinv); - // reaction 126: C3H3 + HO2 => C2H3 + CO + OH - k_f = 800000; - qf[127] *= k_f; - qr[127] *= k_f * exp(-(-g_RT[6] + g_RT[9] - g_RT[11] - g_RT[17] + g_RT[23])) * - (refCinv); - // reaction 127: 2 C3H3 <=> A1 - k_f = 1.87e+40 * exp((-9.84) * logT - (8456.29942834876) * invT); - qf[128] *= k_f; - qr[128] *= k_f * exp(-(2.000000 * g_RT[23] - g_RT[29])) * (refC); - // reaction 128: 2 C3H3 <=> A1- + H - k_f = 5.77e+31 * exp((-7) * logT - (15854.2134365104) * invT); - qf[129] *= k_f; - qr[129] *= k_f * exp(-(-g_RT[5] + 2.000000 * g_RT[23] - g_RT[30])); - // reaction 129: C2H2 + C3H3 <=> C5H5 - k_f = 235000 * exp(-(5029.76128238465) * invT); - qf[130] *= k_f; - qr[130] *= k_f * exp(-(g_RT[22] + g_RT[23] - g_RT[31])) * (refC); - // reaction 130: H + P-C3H4 <=> C2H2 + CH3 - k_f = 3460000 * exp((0.44) * logT - (2749.40980045727) * invT); - qf[131] *= k_f; - qr[131] *= k_f * exp(-(g_RT[5] - g_RT[14] - g_RT[22] + g_RT[27])); - // reaction 131: H + P-C3H4 <=> C3H3 + H2 - k_f = 0.085 * exp((2.7) * logT - (2888.92662105163) * invT); - qf[132] *= k_f; - qr[132] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[23] + g_RT[27])); - // reaction 132: OH + P-C3H4 => C3H3 + H2O - k_f = 0.805 * exp((2.22) * logT - (372.843292028033) * invT); - qf[133] *= k_f; - qr[133] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[23] + g_RT[27])); - // reaction 133: CH3 + P-C3H4 => C3H3 + CH4 - k_f = 422000000 * exp(-(11199.6957896497) * invT); - qf[134] *= k_f; - qr[134] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[23] + g_RT[27])); - // reaction 134: O + P-C3H4 => CH3 + HCCO - k_f = 4.05 * exp((2) * logT - (956.161986695548) * invT); - qf[135] *= k_f; - qr[135] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[21] + g_RT[27])); - // reaction 135: O + P-C3H4 => C2H4 + CO - k_f = 6.25 * exp((2) * logT - (956.161986695548) * invT); - qf[136] *= k_f; - qr[136] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[18] + g_RT[27])); - // reaction 136: OH + P-C3H4 => C2H5 + CO - k_f = 1280 * exp((0.73) * logT - (1297.73036294382) * invT); - qf[137] *= k_f; - qr[137] *= k_f * exp(-(g_RT[6] - g_RT[11] - g_RT[19] + g_RT[27])); - // reaction 137: A-C3H4 + H <=> C2H2 + CH3 - k_f = 89500000 * exp((-0.02) * logT - (5661.1874903031) * invT); - qf[138] *= k_f; - qr[138] *= k_f * exp(-(g_RT[5] - g_RT[14] - g_RT[22] + g_RT[28])); - // reaction 138: A-C3H4 <=> P-C3H4 - k_f = 7.76e+39 * exp((-7.8) * logT - (39475.5660453833) * invT); - qf[139] *= k_f; - qr[139] *= k_f * exp(-(-g_RT[27] + g_RT[28])); - // reaction 139: A-C3H4 + H <=> H + P-C3H4 - k_f = 2470000000 * exp((-0.33) * logT - (3238.91381211881) * invT); - qf[140] *= k_f; - qr[140] *= k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[27] + g_RT[28])); - // reaction 140: A-C3H4 + H => C3H3 + H2 - k_f = 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); - qf[141] *= k_f; - qr[141] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[23] + g_RT[28])); - // reaction 141: A-C3H4 + OH => C3H3 + H2O - k_f = 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); - qf[142] *= k_f; - qr[142] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[23] + g_RT[28])); - // reaction 142: A-C3H4 + CH3 => C3H3 + CH4 - k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); - qf[143] *= k_f; - qr[143] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[23] + g_RT[28])); - // reaction 143: A-C3H4 + H <=> A-C3H5 - k_f = 2.01e+43 * exp((-10.77) * logT - (9874.30360658656) * invT); - qf[144] *= k_f; - qr[144] *= k_f * exp(-(g_RT[5] - g_RT[24] + g_RT[28])) * (refC); - // reaction 144: A-C3H5 + H => A-C3H4 + H2 - k_f = 0.00956 * exp((2.8) * logT - (1656.14140099657) * invT); - qf[145] *= k_f; - qr[145] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[24] - g_RT[28])); - // reaction 145: A-C3H5 + OH => A-C3H4 + H2O - k_f = 6030000; - qf[146] *= k_f; - qr[146] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[24] - g_RT[28])); - // reaction 146: A-C3H5 + CH3 => A-C3H4 + CH4 - k_f = 486000 * exp((-0.32) * logT - (-66.1478307200304) * invT); - qf[147] *= k_f; - qr[147] *= k_f * exp(-(g_RT[14] - g_RT[16] + g_RT[24] - g_RT[28])); - // reaction 147: A-C3H5 + O2 => C2H2 + CH2O + OH - k_f = 971000000000000 * exp((-2.7) * logT - (12570.7951424678) * invT); - qf[148] *= k_f; - qr[148] *= k_f * exp(-(-g_RT[6] + g_RT[8] - g_RT[13] - g_RT[22] + g_RT[24])) * - (refCinv); - // reaction 148: A-C3H5 + C3H3 => A1 + 2 H - k_f = 2.16e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - qf[149] *= k_f; - qr[149] *= k_f * - exp(-(-2.000000 * g_RT[5] + g_RT[23] + g_RT[24] - g_RT[29])) * - (refCinv); - // reaction 149: C3H6 + H (+M) <=> N-C3H7 (+M) - k_f = 306000000 * exp((-0.37) * logT - (2028.9846930246) * invT); - Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + - sc[16] + (2) * sc[26]; - redP = Corr / k_f * 6.26e+26 * exp(-6.66 * logT - (3522.75820463262) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 0.000763358778625954) + exp(-48100 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[11] *= Corr * k_f; - qr[11] *= Corr * k_f * exp(-(g_RT[5] - g_RT[25] + g_RT[32])) * (refC); - // reaction 150: C3H6 <=> C2H3 + CH3 - k_f = 4.04e+42 * exp((-7.67) * logT - (56275.1122459411) * invT); - qf[150] *= k_f; - qr[150] *= k_f * exp(-(-g_RT[14] - g_RT[17] + g_RT[32])) * (refCinv); - // reaction 151: A-C3H5 + H <=> C3H6 - k_f = 5.93e+48 * exp((-11.76) * logT - (11850.3700350351) * invT); - qf[151] *= k_f; - qr[151] *= k_f * exp(-(g_RT[5] + g_RT[24] - g_RT[32])) * (refC); - // reaction 152: C3H6 + H <=> C2H4 + CH3 - k_f = 8e+15 * exp((-2.39) * logT - (5626.30954319617) * invT); - qf[152] *= k_f; - qr[152] *= k_f * exp(-(g_RT[5] - g_RT[14] - g_RT[18] + g_RT[32])); - // reaction 153: C3H6 + O => 2 CH3 + CO - k_f = 120 * exp((1.6) * logT - (164.773265051097) * invT); - qf[153] *= k_f; - qr[153] *= k_f * exp(-(g_RT[3] - g_RT[11] - 2.000000 * g_RT[14] + g_RT[32])) * - (refCinv); - // reaction 154: C3H6 + O => C2H5 + HCO - k_f = 35 * exp((1.6) * logT - (-489.504011661541) * invT); - qf[154] *= k_f; - qr[154] *= k_f * exp(-(g_RT[3] - g_RT[12] - g_RT[19] + g_RT[32])); - // reaction 155: C3H6 + H => A-C3H5 + H2 - k_f = 0.66 * exp((2.54) * logT - (3400.07901367609) * invT); - qf[155] *= k_f; - qr[155] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[24] + g_RT[32])); - // reaction 156: C3H6 + O => A-C3H5 + OH - k_f = 0.0965 * exp((2.68) * logT - (1870.22486712987) * invT); - qf[156] *= k_f; - qr[156] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[24] + g_RT[32])); - // reaction 157: C3H6 + OH => A-C3H5 + H2O - k_f = 200 * exp((1.46) * logT - (270.609794203146) * invT); - qf[157] *= k_f; - qr[157] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[24] + g_RT[32])); - // reaction 158: C3H6 + CH3 => A-C3H5 + CH4 - k_f = 4.52e-07 * exp((3.65) * logT - (3599.73022583411) * invT); - qf[158] *= k_f; - qr[158] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[24] + g_RT[32])); - // reaction 159: C4H8 + H => C2H4 + C2H5 - k_f = 7680000 * exp((0.11) * logT - (744.483896224792) * invT); - qf[159] *= k_f; - qr[159] *= k_f * exp(-(g_RT[5] - g_RT[18] - g_RT[19] + g_RT[33])); - // reaction 160: C4H8 => A-C3H5 + CH3 - k_f = 5e+15 * exp(-(35727.9001841359) * invT); - qf[160] *= k_f; - qr[160] *= k_f * exp(-(-g_RT[14] - g_RT[24] + g_RT[33])) * (refCinv); - // reaction 161: C5H5 + HO2 => C5H6 + O2 - k_f = 2561000 * exp((0.06) * logT - (1568.34015714696) * invT); - qf[161] *= k_f; - qr[161] *= k_f * exp(-(-g_RT[8] + g_RT[9] + g_RT[31] - g_RT[34])); - // reaction 162: 2 C5H5 => A2 + 2 H - k_f = 6.39e+23 * exp((-4.03) * logT - (17716.0144566547) * invT); - qf[162] *= k_f; - qr[162] *= k_f * - exp(-(-2.000000 * g_RT[5] + 2.000000 * g_RT[31] - g_RT[35])) * - (refCinv); - // reaction 163: C5H5 + O => C2H2 + C2H3 + CO - k_f = 70000000; - qf[163] *= k_f; - qr[163] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[17] - g_RT[22] + g_RT[31])) * - (refCinv); - // reaction 164: C5H5 + HO2 => C2H2 + C2H3 + CO + OH - k_f = 6.776e+23 * exp((-4.7) * logT - (5866.85214161749) * invT); - qf[164] *= k_f; - qr[164] *= - k_f * - exp(-(-g_RT[6] + g_RT[9] - g_RT[11] - g_RT[17] - g_RT[22] + g_RT[31])) * - ((refCinv * refCinv)); - // reaction 165: C5H5 + HO2 => 2 C2H2 + CO + H2O - k_f = 1.19e+27 * exp((-6.52) * logT - (6743.63169928234) * invT); - qf[165] *= k_f; - qr[165] *= - k_f * - exp(-(-g_RT[7] + g_RT[9] - g_RT[11] - 2.000000 * g_RT[22] + g_RT[31])) * - ((refCinv * refCinv)); - // reaction 166: C5H5 + OH => C2H2 + C2H3 + CO + H - k_f = 30200000; - qf[166] *= k_f; - qr[166] *= - k_f * - exp(-(-g_RT[5] + g_RT[6] - g_RT[11] - g_RT[17] - g_RT[22] + g_RT[31])) * - ((refCinv * refCinv)); - // reaction 167: C5H6 <=> C5H5 + H - k_f = 1.73e+68 * exp((-15.16) * logT - (58560.2744791936) * invT); - qf[167] *= k_f; - qr[167] *= k_f * exp(-(-g_RT[5] - g_RT[31] + g_RT[34])) * (refCinv); - // reaction 168: C5H6 + H => C5H5 + H2 - k_f = 28000000 * exp(-(1136.56516138654) * invT); - qf[168] *= k_f; - qr[168] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[31] + g_RT[34])); - // reaction 169: C5H6 + H => A-C3H5 + C2H2 - k_f = 660000000 * exp(-(6212.03361352623) * invT); - qf[169] *= k_f; - qr[169] *= k_f * exp(-(g_RT[5] - g_RT[22] - g_RT[24] + g_RT[34])); - // reaction 170: C5H6 + O => C5H5 + OH - k_f = 0.0477 * exp((2.71) * logT - (556.859562379503) * invT); - qf[170] *= k_f; - qr[170] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[31] + g_RT[34])); - // reaction 171: C5H6 + OH => C5H5 + H2O - k_f = 3.08 * exp((2) * logT); - qf[171] *= k_f; - qr[171] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[31] + g_RT[34])); - // reaction 172: C5H6 + CH3 => C5H5 + CH4 - k_f = 1.8e-07 * exp((4) * logT); - qf[172] *= k_f; - qr[172] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[31] + g_RT[34])); - // reaction 173: C5H10 + H => C5H11 - k_f = 7100000 * exp((0.12) * logT - (734.862393574606) * invT); - qf[173] *= k_f; - qr[173] *= k_f * exp(-(g_RT[5] + g_RT[36] - g_RT[37])) * (refC); - // reaction 174: C5H10 => A-C3H5 + C2H5 - k_f = 9.17e+20 * exp((-1.63) * logT - (37232.5029183921) * invT); - qf[174] *= k_f; - qr[174] *= k_f * exp(-(-g_RT[19] - g_RT[24] + g_RT[36])) * (refCinv); - // reaction 175: C5H11 => C2H4 + N-C3H7 - k_f = 7.46e+21 * exp((-2.61) * logT - (16116.4044158946) * invT); - qf[175] *= k_f; - qr[175] *= k_f * exp(-(-g_RT[18] - g_RT[25] + g_RT[37])) * (refCinv); - // reaction 176: C5H11 => C5H10 + H - k_f = 846000000000000 * exp((-0.47) * logT - (18929.5566714094) * invT); - qf[176] *= k_f; - qr[176] *= k_f * exp(-(-g_RT[5] - g_RT[36] + g_RT[37])) * (refCinv); - // reaction 177: C5H11 => C2H5 + C3H6 - k_f = 3.15e-19 * exp((8.84) * logT - (3575.67646920865) * invT); - qf[177] *= k_f; - qr[177] *= k_f * exp(-(-g_RT[19] - g_RT[32] + g_RT[37])) * (refCinv); - // reaction 178: A1- + O2 => C5H5 + CO + O - k_f = 26000000 * exp(-(3080.15901839074) * invT); - qf[178] *= k_f; - qr[178] *= k_f * exp(-(-g_RT[3] + g_RT[8] - g_RT[11] + g_RT[30] - g_RT[31])) * - (refCinv); - // reaction 179: A1- + O2 => 2 C2H2 + 2 CO + H - k_f = 30000000 * exp(-(4518.60888976019) * invT); - qf[179] *= k_f; - qr[179] *= k_f * - exp( - -(-g_RT[5] + g_RT[8] - 2.000000 * g_RT[11] - - 2.000000 * g_RT[22] + g_RT[30])) * - ((refCinv * refCinv * refCinv)); - // reaction 180: A1- + O => C5H5 + CO - k_f = 100000000; - qf[180] *= k_f; - qr[180] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[30] - g_RT[31])); - // reaction 181: A1- + OH => C5H6 + CO - k_f = 30000000; - qf[181] *= k_f; - qr[181] *= k_f * exp(-(g_RT[6] - g_RT[11] + g_RT[30] - g_RT[34])); - // reaction 182: A1- + HO2 => C5H5 + CO + OH - k_f = 30000000; - qf[182] *= k_f; - qr[182] *= k_f * exp(-(-g_RT[6] + g_RT[9] - g_RT[11] + g_RT[30] - g_RT[31])) * - (refCinv); - // reaction 183: A1- + C2H2 <=> A1C2H2 - k_f = 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); - qf[183] *= k_f; - qr[183] *= k_f * exp(-(g_RT[22] + g_RT[30] - g_RT[38])) * (refC); - // reaction 184: A1 <=> A1- + H - k_f = 1.29e+61 * exp((-12.48) * logT - (74519.1217570248) * invT); - qf[184] *= k_f; - qr[184] *= k_f * exp(-(-g_RT[5] + g_RT[29] - g_RT[30])) * (refCinv); - // reaction 185: A1 + H => A1- + H2 - k_f = 602 * exp((1.8) * logT - (8228.98639607145) * invT); - qf[185] *= k_f; - qr[185] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[29] - g_RT[30])); - // reaction 186: A1 + OH => A1- + H2O - k_f = 0.000403 * exp((3.33) * logT - (732.451985745402) * invT); - qf[186] *= k_f; - qr[186] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[29] - g_RT[30])); - // reaction 187: A1 + CH3 => A1- + CH4 - k_f = 2.752e-08 * exp((4.46) * logT - (6862.70282674505) * invT); - qf[187] *= k_f; - qr[187] *= k_f * exp(-(g_RT[14] - g_RT[16] + g_RT[29] - g_RT[30])); - // reaction 188: A1 + O => C5H5 + CO + H - k_f = 22200000 * exp(-(2280.35148192738) * invT); - qf[188] *= k_f; - qr[188] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[11] + g_RT[29] - g_RT[31])) * - (refCinv); - // reaction 189: A1 + OH => C5H6 + CO + H - k_f = 0.000132 * exp((3.25) * logT - (2813.15225551476) * invT); - qf[189] *= k_f; - qr[189] *= k_f * exp(-(-g_RT[5] + g_RT[6] - g_RT[11] + g_RT[29] - g_RT[34])) * - (refCinv); - // reaction 190: A1CH2 <=> C2H2 + C5H5 - k_f = 820000000000000 * exp(-(40597.7039849612) * invT); - qf[190] *= k_f; - qr[190] *= k_f * exp(-(-g_RT[22] - g_RT[31] + g_RT[39])) * (refCinv); - // reaction 191: A1CH2 + H <=> A1- + CH3 - k_f = 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); - qf[191] *= k_f; - qr[191] *= k_f * exp(-(g_RT[5] - g_RT[14] - g_RT[30] + g_RT[39])); - // reaction 192: A1CH2 + O => A1CHO + H - k_f = 331000000; - qf[192] *= k_f; - qr[192] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[39] - g_RT[40])); - // reaction 193: A1CH2 + HO2 => A1CHO + H + OH - k_f = 10600000000 * exp((-0.94) * logT - (1270.06854282453) * invT); - qf[193] *= k_f; - qr[193] *= k_f * exp(-(-g_RT[5] - g_RT[6] + g_RT[9] + g_RT[39] - g_RT[40])) * - (refCinv); - // reaction 194: A1CH2 + C3H3 => A2 + 2 H - k_f = 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - qf[194] *= k_f; - qr[194] *= k_f * - exp(-(-2.000000 * g_RT[5] + g_RT[23] - g_RT[35] + g_RT[39])) * - (refCinv); - // reaction 195: A1CH3 + H <=> A1 + CH3 - k_f = 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); - qf[195] *= k_f; - qr[195] *= k_f * exp(-(g_RT[5] - g_RT[14] - g_RT[29] + g_RT[41])); - // reaction 196: A1CH3 <=> A1CH2 + H - k_f = 1.25e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); - qf[196] *= k_f; - qr[196] *= k_f * exp(-(-g_RT[5] - g_RT[39] + g_RT[41])) * (refCinv); - // reaction 197: A1CH3 <=> A1- + CH3 - k_f = 2.16e+29 * exp((-3.58) * logT - (55436.818698877) * invT); - qf[197] *= k_f; - qr[197] *= k_f * exp(-(-g_RT[14] - g_RT[30] + g_RT[41])) * (refCinv); - // reaction 198: A1CH3 + H => A1CH2 + H2 - k_f = 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); - qf[198] *= k_f; - qr[198] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[39] + g_RT[41])); - // reaction 199: A1CH3 + OH => A1CH2 + H2O - k_f = 16200000 * exp(-(1393.95042161234) * invT); - qf[199] *= k_f; - qr[199] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[39] + g_RT[41])); - // reaction 200: A1CH3 + CH3 => A1CH2 + CH4 - k_f = 422000000 * exp(-(11199.6957896497) * invT); - qf[200] *= k_f; - qr[200] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[39] + g_RT[41])); - // reaction 201: C7H15 => C2H4 + C5H11 - k_f = 1890000000000 * exp((0.02) * logT - (13981.583193718) * invT); - qf[201] *= k_f; - qr[201] *= k_f * exp(-(-g_RT[18] - g_RT[37] + g_RT[42])) * (refCinv); - // reaction 202: C7H15 => C2H4 + C2H5 + C3H6 - k_f = 7.73e+18 * exp((-1.75) * logT - (16089.9452836066) * invT); - qf[202] *= k_f; - qr[202] *= k_f * exp(-(-g_RT[18] - g_RT[19] - g_RT[32] + g_RT[42])) * - ((refCinv * refCinv)); - // reaction 203: C7H15 => C4H8 + N-C3H7 - k_f = 2.53e+18 * exp((-1.65) * logT - (15943.2123360246) * invT); - qf[203] *= k_f; - qr[203] *= k_f * exp(-(-g_RT[25] - g_RT[33] + g_RT[42])) * (refCinv); - // reaction 204: C7H15 => C2H5 + C5H10 - k_f = 2.49e+16 * exp((-1.18) * logT - (14853.5520000577) * invT); - qf[204] *= k_f; - qr[204] *= k_f * exp(-(-g_RT[19] - g_RT[36] + g_RT[42])) * (refCinv); - // reaction 205: N-C7H16 => C2H5 + C5H11 - k_f = 8.1e+77 * exp((-17.62) * logT - (60586.8537965557) * invT); - qf[205] *= k_f; - qr[205] *= k_f * exp(-(-g_RT[19] - g_RT[37] + g_RT[43])) * (refCinv); - // reaction 206: N-C7H16 => C2H4 + C2H5 + N-C3H7 - k_f = 1.42e+78 * exp((-17.71) * logT - (60738.3974954627) * invT); - qf[206] *= k_f; - qr[206] *= k_f * exp(-(-g_RT[18] - g_RT[19] - g_RT[25] + g_RT[43])) * - ((refCinv * refCinv)); - // reaction 207: H + N-C7H16 => C7H15 + H2 - k_f = 1.75 * exp((2.6) * logT - (2194.95561374032) * invT); - qf[207] *= k_f; - qr[207] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[42] + g_RT[43])); - // reaction 208: N-C7H16 + O => C7H15 + OH - k_f = 0.172 * exp((2.81) * logT - (1137.76784921781) * invT); - qf[208] *= k_f; - qr[208] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[42] + g_RT[43])); - // reaction 209: N-C7H16 + OH => C7H15 + H2O - k_f = 740 * exp((1.5) * logT - (129.895317944172) * invT); - qf[209] *= k_f; - qr[209] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[42] + g_RT[43])); - // reaction 210: CH3 + N-C7H16 => C7H15 + CH4 - k_f = 0.0146 * exp((2.57) * logT - (3489.08294535697) * invT); - qf[210] *= k_f; - qr[210] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[42] + g_RT[43])); - // reaction 211: A1CHO => A1- + HCO - k_f = 2.61e+15 * exp((0.15) * logT - (40533.9564977371) * invT); - qf[211] *= k_f; - qr[211] *= k_f * exp(-(-g_RT[12] - g_RT[30] + g_RT[40])) * (refCinv); - // reaction 212: A1CHO + H => A1- + CO + H2 - k_f = 2050 * exp((1.16) * logT - (1209.93415126087) * invT); - qf[212] *= k_f; - qr[212] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[11] - g_RT[30] + g_RT[40])) * - (refCinv); - // reaction 213: A1CHO + CH3 => A1- + CH4 + CO - k_f = 2.72 * exp((1.77) * logT - (2979.12820839713) * invT); - qf[213] *= k_f; - qr[213] *= k_f * - exp(-(-g_RT[11] + g_RT[14] - g_RT[16] - g_RT[30] + g_RT[40])) * - (refCinv); - // reaction 214: A1C2H* + C2H2 <=> A2- - k_f = 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); - qf[214] *= k_f; - qr[214] *= k_f * exp(-(g_RT[22] + g_RT[44] - g_RT[45])) * (refC); - // reaction 215: A1C2H* + C2H4 <=> A2 + H - k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - qf[215] *= k_f; - qr[215] *= k_f * exp(-(-g_RT[5] + g_RT[18] - g_RT[35] + g_RT[44])); - // reaction 216: A1C2H <=> A1C2H* + H - k_f = 2.1e+60 * exp((-12.4) * logT - (74514.3110056997) * invT); - qf[216] *= k_f; - qr[216] *= k_f * exp(-(-g_RT[5] - g_RT[44] + g_RT[46])) * (refCinv); - // reaction 217: A1C2H + H <=> A1C2H* + H2 - k_f = 132 * exp((1.88) * logT - (8464.71824316767) * invT); - qf[217] *= k_f; - qr[217] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[44] + g_RT[46])); - // reaction 218: A1C2H + OH <=> A1C2H* + H2O - k_f = 0.000134 * exp((3.33) * logT - (732.451985745402) * invT); - qf[218] *= k_f; - qr[218] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[44] + g_RT[46])); - // reaction 219: A1C2H2 <=> A1C2H + H - k_f = 1.34e+17 * exp((-0.86) * logT - (20751.6740252883) * invT); - qf[219] *= k_f; - qr[219] *= k_f * exp(-(-g_RT[5] + g_RT[38] - g_RT[46])) * (refCinv); - // reaction 220: A1C2H2 + C2H2 <=> A2 + H - k_f = 70910000 * exp((-0.26) * logT - (3523.9608924639) * invT); - qf[220] *= k_f; - qr[220] *= k_f * exp(-(-g_RT[5] + g_RT[22] - g_RT[35] + g_RT[38])); - // reaction 221: A2 <=> A2- + H - k_f = 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - qf[221] *= k_f; - qr[221] *= k_f * exp(-(-g_RT[5] + g_RT[35] - g_RT[45])) * (refCinv); - // reaction 222: A2 + H <=> A2- + H2 - k_f = 265 * exp((1.87) * logT - (8603.03237593075) * invT); - qf[222] *= k_f; - qr[222] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[35] - g_RT[45])); - // reaction 223: A2 + OH <=> A2- + H2O - k_f = 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); - qf[223] *= k_f; - qr[223] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[35] - g_RT[45])); -} - -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) -{ - const amrex::Real invT = 1.0 / T; - const amrex::Real logT = log(T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - const amrex::Real refC = 101325 / 8.31446 * invT; - const amrex::Real refCinv = 1 / refC; - - for (int i = 0; i < 47; ++i) { - wdot[i] = 0.0; - } - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 47; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[47]; - gibbs(g_RT, T); - - { - // reaction 6: H + O2 (+M) => HO2 (+M) - const amrex::Real k_f = 5120000 * exp((0.44) * logT); - amrex::Real Corr = mixture + (-0.25) * sc[4] + (10.89) * sc[7] + - (-0.15) * sc[8] + (0.0900000000000001) * sc[11] + - (1.18) * sc[15]; - const amrex::Real redP = Corr / k_f * 63300000 * exp(-1.4 * logT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(0.0 + 0.5 * exp(-T * 1e-10) + exp(-10000000000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[5] * sc[8]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[5] + g_RT[8] - g_RT[9])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[8] -= qdot; - wdot[9] += qdot; - } - - { - // reaction 29: H2O + S-CH2 (+M) => CH2O + H2 (+M) - const amrex::Real k_f = - 482000000000 * exp((-1.16) * logT - (576.102567679875) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 1.88e+26 * exp(-6.36 * logT - 2536.52902215524 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.3973 * exp(-T * 0.00480769230769231) + - 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[7]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[7] - g_RT[13])) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[7] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 35: CH3 + OH (+M) => CH2O + H2 (+M) - const amrex::Real k_f = - 2790000000000 * exp((-1.43) * logT - (669.912218519191) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 4e+24 * exp(-5.92 * logT - 1580.37206762635 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.588 * exp(-T * 0.00512820512820513) + - 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[6] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[13] + g_RT[14])) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 51: CO + O (+M) => CO2 (+M) - const amrex::Real k_f = 13600 * exp(-(1200.31264861068) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 1170000000000 * exp(-2.79 * logT - 2109.56477771991 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 1e-07) + exp(-10000000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[3] * sc[11]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[3] + g_RT[11] - g_RT[15])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 75: C2H2 + H (+M) <=> C2H3 (+M) - const amrex::Real k_f = - 17100 * exp((1.27) * logT - (1362.67550583257) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 6.34e+19 * exp(-4.66 * logT - 1902.69743857425 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.7878 * exp(-T * 1) + 0.2122 * exp(-T * -9.79431929480901e-05) + 0.0); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[5] * sc[22]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[5] - g_RT[17] + g_RT[22])) * (refC) * (sc[17]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[17] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 83: C2H3 + H (+M) => C2H4 (+M) - const amrex::Real k_f = - 6080000 * exp((0.27) * logT - (140.719508425632) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.57365497185 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.218 * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[5] * sc[17]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[5] + g_RT[17] - g_RT[18])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[17] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 93: C2H4 + H (+M) <=> C2H5 (+M) - const amrex::Real k_f = - 1370 * exp((1.46) * logT - (681.939096831924) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 2.03e+27 * exp(-6.64 * logT - 2903.35887502691 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 1.569 * exp(-T * 0.00334448160535117) + - -0.569 * exp(-T * -0.000109325461900077) + exp(-152.4 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[5] * sc[18]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[5] + g_RT[18] - g_RT[19])) * (refC) * (sc[19]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[18] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 101: C2H4 + CH3 (+M) <=> N-C3H7 (+M) - const amrex::Real k_f = - 2.55 * exp((1.6) * logT - (2868.48092791999) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 3e+51 * exp(-14.6 * logT - 9143.05430867243 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.8106 * exp(-T * 0.0036101083032491) + - 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[14] * sc[18]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[14] + g_RT[18] - g_RT[25])) * (refC) * (sc[25]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[18] -= qdot; - wdot[25] += qdot; - } - - { - // reaction 102: C2H5 + H (+M) <=> C2H6 (+M) - const amrex::Real k_f = - 521000000000 * exp((-0.99) * logT - (794.99678513827) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3363.99837873789 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.1578 * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[5] * sc[19]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[5] + g_RT[19] - g_RT[26])) * (refC) * (sc[26]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[19] -= qdot; - wdot[26] += qdot; - } - - { - // reaction 108: C2H6 (+M) <=> 2 CH3 (+M) - const amrex::Real k_f = - 1.88e+50 * exp((-9.72) * logT - (54016.4141771433) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 3.72e+59 * exp(-13.14 * logT - 51116.6633656102 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.61 * exp(-T * 0.01) + 0.39 * exp(-T * 0.000526315789473684) + - exp(-6000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[26]); - const amrex::Real qr = Corr * k_f * - exp(-(-2.000000 * g_RT[14] + g_RT[26])) * (refCinv) * - ((sc[14] * sc[14])); - const amrex::Real qdot = qf - qr; - wdot[14] += 2.000000 * qdot; - wdot[26] -= qdot; - } - - { - // reaction 113: HCCO (+M) => CH + CO (+M) - const amrex::Real k_f = - 2.255e+20 * exp((-1.44) * logT - (37606.5438660847) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 1.213e+29 * exp(-5.18 * logT - 38580.7461702494 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4243 * exp(-T * 0.00421940928270042) + - 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[21]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[10] - g_RT[11] + g_RT[21])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] += qdot; - wdot[21] -= qdot; - } - - { - // reaction 149: C3H6 + H (+M) <=> N-C3H7 (+M) - const amrex::Real k_f = - 306000000 * exp((-0.37) * logT - (2028.9846930246) * invT); - amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 6.26e+26 * exp(-6.66 * logT - 3522.75820463262 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 0.000763358778625954) + exp(-48100 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[5] * sc[32]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[5] - g_RT[25] + g_RT[32])) * (refC) * (sc[25]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[25] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 32: CH3 + H (+M) <=> CH4 (+M) - const amrex::Real k_f = 69200000 * exp((0.18) * logT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[7] + (0.5) * sc[11] + sc[15] + - (2) * sc[16] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 3.47e+26 * exp(-6.3 * logT - 2553.36665179307 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[5] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[5] + g_RT[14] - g_RT[16])) * (refC) * (sc[16]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[14] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 2: H + O + M => OH + M - const amrex::Real k_f = 9430000 * exp((-1) * logT); - const amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real qf = Corr * k_f * (sc[3] * sc[5]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[3] + g_RT[5] - g_RT[6])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] -= qdot; - wdot[6] += qdot; - } - - { - // reaction 3: H + OH + M => H2O + M - const amrex::Real k_f = 44000000000 * exp((-2) * logT); - const amrex::Real Corr = mixture + sc[4] + (5.3) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real qf = Corr * k_f * (sc[5] * sc[6]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[5] + g_RT[6] - g_RT[7])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[6] -= qdot; - wdot[7] += qdot; - } - - { - // reaction 60: HCO + M <=> CO + H + M - const amrex::Real k_f = - 187000000000 * exp((-1) * logT - (8554.92486267982) * invT); - const amrex::Real Corr = mixture + sc[4] + (-1) * sc[7] + (0.75) * sc[11] + - (2.6) * sc[15] + sc[16] + (2) * sc[26]; - const amrex::Real qf = Corr * k_f * (sc[12]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[5] - g_RT[11] + g_RT[12])) * - (refCinv) * (sc[5] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 61: HCO + H2O <=> CO + H + H2O - const amrex::Real k_f = - 2240000000000 * exp((-1) * logT - (8554.92486267982) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[12]); - const amrex::Real qr = k_f * exp(-(-g_RT[5] - g_RT[11] + g_RT[12])) * - (refCinv) * (sc[5] * sc[7] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 0: N2 + S-CH2 <=> N2 + T-CH2 - const amrex::Real k_f = 15000000 * exp(-(301.879677816251) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[1]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[1] - g_RT[2])) * (sc[0] * sc[2]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[2] += qdot; - } - - { - // reaction 1: H2 + O <=> H + OH - const amrex::Real k_f = - 0.0459 * exp((2.7) * logT - (3149.91491260459) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[4]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] + g_RT[4] - g_RT[5] - g_RT[6])) * (sc[5] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] += qdot; - } - - { - // reaction 4: H2 + OH <=> H + H2O - const amrex::Real k_f = - 173 * exp((1.51) * logT - (1725.89729521042) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[6] - g_RT[7])) * (sc[5] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] -= qdot; - wdot[7] += qdot; - } - - { - // reaction 5: 2 OH <=> H2O + O - const amrex::Real k_f = - 0.0397 * exp((2.4) * logT - (-1061.9985158476) * invT); - const amrex::Real qf = k_f * ((sc[6] * sc[6])); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])) * (sc[3] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= 2.000000 * qdot; - wdot[7] += qdot; - } - - { - // reaction 7: H + O2 <=> O + OH - const amrex::Real k_f = - 26400000000 * exp((-0.67) * logT - (8575.37055581147) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[8]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[5] - g_RT[6] + g_RT[8])) * (sc[3] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[5] -= qdot; - wdot[6] += qdot; - wdot[8] -= qdot; - } - - { - // reaction 8: H + HO2 => H2 + O2 - const amrex::Real k_f = - 3.649 * exp((2.07) * logT - (-549.643435391863) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[9]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[8] += qdot; - wdot[9] -= qdot; - } - - { - // reaction 9: H + HO2 => H2O + O - const amrex::Real k_f = 3970000 * exp(-(337.965344921108) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[9]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[5] -= qdot; - wdot[7] += qdot; - wdot[9] -= qdot; - } - - { - // reaction 10: H + HO2 => 2 OH - const amrex::Real k_f = 74900000 * exp(-(319.925027452009) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[9]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[6] += 2.000000 * qdot; - wdot[9] -= qdot; - } - - { - // reaction 11: HO2 + O => O2 + OH - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[3] * sc[9]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[8] += qdot; - wdot[9] -= qdot; - } - - { - // reaction 12: HO2 + OH => H2O + O2 - const amrex::Real k_f = 23800000 * exp(-(-251.366788902774) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[9]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[8] += qdot; - wdot[9] -= qdot; - } - - { - // reaction 13: HO2 + OH => H2O + O2 - const amrex::Real k_f = 10000000000 * exp(-(8720.90081556219) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[9]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[8] += qdot; - wdot[9] -= qdot; - } - - { - // reaction 14: CH + O => CO + H - const amrex::Real k_f = 57000000; - const amrex::Real qf = k_f * (sc[3] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[10] -= qdot; - wdot[11] += qdot; - } - - { - // reaction 15: CH + OH => H + HCO - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[6] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[6] -= qdot; - wdot[10] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 16: CH + H2 <=> H + T-CH2 - const amrex::Real k_f = 108000000 * exp(-(1564.73209365314) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[5] + g_RT[10])) * (sc[2] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 17: CH + H2O => CH2O + H - const amrex::Real k_f = 5710000 * exp(-(-380.059419015673) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[7] -= qdot; - wdot[10] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 18: CH + O2 => HCO + O - const amrex::Real k_f = 67100000; - const amrex::Real qf = k_f * (sc[8] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[8] -= qdot; - wdot[10] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 19: O + T-CH2 => H + HCO - const amrex::Real k_f = 80000000; - const amrex::Real qf = k_f * (sc[2] * sc[3]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[12] += qdot; - } - - { - // reaction 20: OH + T-CH2 => CH2O + H - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[2] * sc[6]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[6] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 21: OH + T-CH2 <=> CH + H2O - const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.40845341457) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[7] - g_RT[10])) * (sc[7] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[10] += qdot; - } - - { - // reaction 22: H2 + T-CH2 <=> CH3 + H - const amrex::Real k_f = 0.5 * exp((2) * logT - (3638.21623643486) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[4]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[4] - g_RT[5] - g_RT[14])) * (sc[5] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[14] += qdot; - } - - { - // reaction 23: O2 + T-CH2 => CO2 + 2 H - const amrex::Real k_f = 5800000 * exp(-(755.308086706252) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[8]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += 2.000000 * qdot; - wdot[8] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 24: O2 + T-CH2 => CH2O + O - const amrex::Real k_f = 2400000 * exp(-(755.308086706252) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[8]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[8] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 25: O2 + T-CH2 => CO + H + OH - const amrex::Real k_f = 5000000 * exp(-(755.308086706252) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[8]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[8] -= qdot; - wdot[11] += qdot; - } - - { - // reaction 26: H2 + S-CH2 <=> CH3 + H - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[1] * sc[4]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] + g_RT[4] - g_RT[5] - g_RT[14])) * (sc[5] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[14] += qdot; - } - - { - // reaction 27: O2 + S-CH2 => CO + H + OH - const amrex::Real k_f = 28000000; - const amrex::Real qf = k_f * (sc[1] * sc[8]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[8] -= qdot; - wdot[11] += qdot; - } - - { - // reaction 28: O2 + S-CH2 => CO + H2O - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[1] * sc[8]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[8] -= qdot; - wdot[11] += qdot; - } - - { - // reaction 30: H2O + S-CH2 <=> H2O + T-CH2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[1] * sc[7]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[7] - g_RT[7])) * (sc[2] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[7] -= qdot; - wdot[7] += qdot; - } - - { - // reaction 31: H2O + S-CH2 => CH2O + H2 - const amrex::Real k_f = - 68200 * exp((0.25) * logT - (-470.261006361169) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[7]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[7] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 33: CH3 + O => CH2O + H - const amrex::Real k_f = 50600000; - const amrex::Real qf = k_f * (sc[3] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 34: CH3 + O => CO + H + H2 - const amrex::Real k_f = 33700000; - const amrex::Real qf = k_f * (sc[3] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 36: CH3 + OH <=> H2O + T-CH2 - const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.76141949435) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[6] - g_RT[7] + g_RT[14])) * (sc[2] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 37: CH3 + OH <=> H2O + S-CH2 - const amrex::Real k_f = - 644000000000 * exp((-1.34) * logT - (713.208980445029) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[6] - g_RT[7] + g_RT[14])) * (sc[1] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 38: CH3 + O2 => CH2O + H + O - const amrex::Real k_f = 13800000 * exp(-(15338.2452603942) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[5] += qdot; - wdot[8] -= qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 39: CH3 + O2 => CH2O + OH - const amrex::Real k_f = 587000 * exp(-(6964.93129240328) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[8] -= qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 40: CH3 + HO2 => CH2O + H + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[9] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[9] -= qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 41: CH3 + HO2 => CH4 + O2 - const amrex::Real k_f = 3610000; - const amrex::Real qf = k_f * (sc[9] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[9] -= qdot; - wdot[14] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 42: CH + CH3 => C2H3 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[10] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[10] -= qdot; - wdot[14] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 43: CH3 + T-CH2 => C2H4 + H - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[2] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[14] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 44: 2 CH3 <=> C2H5 + H - const amrex::Real k_f = - 6840000 * exp((0.1) * logT - (5334.04633586345) * invT); - const amrex::Real qf = k_f * ((sc[14] * sc[14])); - const amrex::Real qr = k_f * - exp(-(-g_RT[5] + 2.000000 * g_RT[14] - g_RT[19])) * - (sc[5] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[14] -= 2.000000 * qdot; - wdot[19] += qdot; - } - - { - // reaction 45: 2 CH3 => CH4 + S-CH2 - const amrex::Real k_f = - 2632000 * exp((-0.06) * logT - (6874.72970505778) * invT); - const amrex::Real qf = k_f * ((sc[14] * sc[14])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[14] -= 2.000000 * qdot; - wdot[16] += qdot; - } - - { - // reaction 46: CH4 + H <=> CH3 + H2 - const amrex::Real k_f = - 660 * exp((1.62) * logT - (5455.52283898871) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[16]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[14] + g_RT[16])) * (sc[4] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 47: CH4 + O <=> CH3 + OH - const amrex::Real k_f = - 1020 * exp((1.5) * logT - (4327.37649242108) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[14] + g_RT[16])) * (sc[6] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 48: CH4 + OH <=> CH3 + H2O - const amrex::Real k_f = 100 * exp((1.6) * logT - (1569.54284497824) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[14] + g_RT[16])) * (sc[7] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 49: CH + CH4 => C2H4 + H - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[10] * sc[16]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[10] -= qdot; - wdot[16] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 50: CH4 + T-CH2 <=> 2 CH3 - const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.40053953871) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[16]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - 2.000000 * g_RT[14] + g_RT[16])) * - ((sc[14] * sc[14])); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += 2.000000 * qdot; - wdot[16] -= qdot; - } - - { - // reaction 52: CO + OH <=> CO2 + H - const amrex::Real k_f = - 800000 * exp((0.14) * logT - (3699.55834799645) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[11] - g_RT[15])) * (sc[5] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[6] -= qdot; - wdot[11] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 53: CO + OH <=> CO2 + H - const amrex::Real k_f = - 87800 * exp((0.03) * logT - (-8.41881481891296) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[11] - g_RT[15])) * (sc[5] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[6] -= qdot; - wdot[11] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 54: CO + HO2 => CO2 + OH - const amrex::Real k_f = 30100000 * exp(-(11573.741769509) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[11]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[9] -= qdot; - wdot[11] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 55: CO + S-CH2 <=> CO + T-CH2 - const amrex::Real k_f = 9000000; - const amrex::Real qf = k_f * (sc[1] * sc[11]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[11] - g_RT[11])) * (sc[2] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[11] -= qdot; - wdot[11] += qdot; - } - - { - // reaction 56: H + HCO => CO + H2 - const amrex::Real k_f = 120000000; - const amrex::Real qf = k_f * (sc[5] * sc[12]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 57: HCO + O => CO + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[12]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 58: HCO + O => CO2 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[12]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[12] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 59: HCO + OH => CO + H2O - const amrex::Real k_f = 30200000; - const amrex::Real qf = k_f * (sc[6] * sc[12]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 62: HCO + O2 => CO + HO2 - const amrex::Real k_f = - 12000 * exp((0.81) * logT - (-365.627165040393) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[12]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[9] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 63: CH3 + HCO => CH4 + CO - const amrex::Real k_f = 26500000; - const amrex::Real qf = k_f * (sc[12] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[14] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 64: CH2O + H <=> H2 + HCO - const amrex::Real k_f = - 57.4 * exp((1.9) * logT - (1379.51816763706) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[13]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[12] + g_RT[13])) * (sc[4] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 65: CH2O + O => HCO + OH - const amrex::Real k_f = 39000000 * exp(-(1781.22093544899) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[13]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 66: CH2O + OH => H2O + HCO - const amrex::Real k_f = - 3430 * exp((1.18) * logT - (-224.907656614761) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[13]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 67: CH2O + CH3 => CH4 + HCO - const amrex::Real k_f = - 0.00332 * exp((2.81) * logT - (2949.0610126153) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[13] -= qdot; - wdot[14] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 68: CH + CO2 => CO + HCO - const amrex::Real k_f = 190000000 * exp(-(7946.34972355557) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[15]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[11] += qdot; - wdot[12] += qdot; - wdot[15] -= qdot; - } - - { - // reaction 69: CO2 + S-CH2 <=> CO2 + T-CH2 - const amrex::Real k_f = 7000000; - const amrex::Real qf = k_f * (sc[1] * sc[15]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[15] - g_RT[15])) * (sc[2] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[15] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 70: CO2 + S-CH2 => CH2O + CO - const amrex::Real k_f = 14000000; - const amrex::Real qf = k_f * (sc[1] * sc[15]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[11] += qdot; - wdot[13] += qdot; - wdot[15] -= qdot; - } - - { - // reaction 71: C2H + O => CH + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[3] * sc[20]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[11] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 72: C2H + OH => H + HCCO - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[6] * sc[20]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[6] -= qdot; - wdot[20] -= qdot; - wdot[21] += qdot; - } - - { - // reaction 73: C2H + O2 => CO + HCO - const amrex::Real k_f = 10000000 * exp(-(-380.059419015673) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[20]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[11] += qdot; - wdot[12] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 74: C2H + H2 <=> C2H2 + H - const amrex::Real k_f = - 3.31 * exp((2.26) * logT - (453.423376723343) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[20] - g_RT[22])) * (sc[5] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[20] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 76: C2H2 + O => H + HCCO - const amrex::Real k_f = 8.1 * exp((2) * logT - (956.161986695548) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[22]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[21] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 77: C2H2 + O => CO + T-CH2 - const amrex::Real k_f = 12.5 * exp((2) * logT - (956.161986695548) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[22]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 78: C2H2 + O => C2H + OH - const amrex::Real k_f = - 33240000000 * exp((-0.44) * logT - (15447.6948852067) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[22]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[20] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 79: C2H2 + OH => C2H + H2O - const amrex::Real k_f = - 2.63 * exp((2.14) * logT - (8584.99205846165) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[22]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[20] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 80: C2H2 + OH => CH3 + CO - const amrex::Real k_f = - 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[22]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[11] += qdot; - wdot[14] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 81: C2H2 + OH => CH3 + CO - const amrex::Real k_f = - 1280 * exp((0.73) * logT - (1297.73036294382) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[22]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[11] += qdot; - wdot[14] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 82: C2H2 + S-CH2 <=> C3H3 + H - const amrex::Real k_f = 190000000; - const amrex::Real qf = k_f * (sc[1] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[5] + g_RT[22] - g_RT[23])) * (sc[5] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[5] += qdot; - wdot[22] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 84: C2H3 + H => C2H2 + H2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[5] * sc[17]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[17] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 85: C2H3 + O => CH3 + CO - const amrex::Real k_f = - 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[17]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[14] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 86: C2H3 + OH => C2H2 + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[6] * sc[17]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[17] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 87: C2H3 + O2 => C2H2 + HO2 - const amrex::Real k_f = - 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[17]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[9] += qdot; - wdot[17] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 88: C2H3 + O2 => CH3 + CO + O - const amrex::Real k_f = - 303000 * exp((0.29) * logT - (6.0134391563664) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[17]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[8] -= qdot; - wdot[11] += qdot; - wdot[14] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 89: C2H3 + O2 => CH2O + HCO - const amrex::Real k_f = - 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[17]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[12] += qdot; - wdot[13] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 90: C2H3 + HCO => C2H4 + CO - const amrex::Real k_f = 90000000; - const amrex::Real qf = k_f * (sc[12] * sc[17]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[17] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 91: C2H3 + CH3 => C2H2 + CH4 - const amrex::Real k_f = 9030000 * exp(-(-384.870170340766) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[17]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 92: C2H3 + CH3 <=> A-C3H5 + H - const amrex::Real k_f = - 1930000000000 * exp((-1.25) * logT - (3859.5158295558) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[17]); - const amrex::Real qr = k_f * - exp(-(-g_RT[5] + g_RT[14] + g_RT[17] - g_RT[24])) * - (sc[5] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[14] -= qdot; - wdot[17] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 94: C2H4 + H => C2H3 + H2 - const amrex::Real k_f = - 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[18]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[17] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 95: C2H4 + O => CH3 + CO + H - const amrex::Real k_f = - 7660 * exp((0.88) * logT - (573.697192017329) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[18]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[14] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 96: C2H4 + O => CH2O + T-CH2 - const amrex::Real k_f = - 0.0715 * exp((2.47) * logT - (467.855630698622) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[18]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[13] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 97: C2H4 + O => CH3 + HCO - const amrex::Real k_f = - 389 * exp((1.36) * logT - (446.207249735703) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[18]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 98: C2H4 + OH => C2H3 + H2O - const amrex::Real k_f = - 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[18]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[17] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 99: C2H4 + OH => CH2O + CH3 - const amrex::Real k_f = - 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[18]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[13] += qdot; - wdot[14] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 100: C2H4 + CH3 => C2H3 + CH4 - const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[18]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[17] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 103: C2H5 + O => CH2O + CH3 - const amrex::Real k_f = - 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[19]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[13] += qdot; - wdot[14] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 104: C2H5 + O2 => C2H4 + HO2 - const amrex::Real k_f = - 19.2 * exp((1.02) * logT - (-1023.51250524685) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[19]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[9] += qdot; - wdot[18] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 105: C2H5 + HCO => C2H6 + CO - const amrex::Real k_f = 120000000; - const amrex::Real qf = k_f * (sc[12] * sc[19]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[19] -= qdot; - wdot[26] += qdot; - } - - { - // reaction 106: C2H5 + HO2 => C2H6 + O2 - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[9] * sc[19]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[9] -= qdot; - wdot[19] -= qdot; - wdot[26] += qdot; - } - - { - // reaction 107: C2H5 + HO2 => CH2O + CH3 + OH - const amrex::Real k_f = 31000000; - const amrex::Real qf = k_f * (sc[9] * sc[19]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[9] -= qdot; - wdot[13] += qdot; - wdot[14] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 109: C2H6 + H => C2H5 + H2 - const amrex::Real k_f = - 0.17 * exp((2.7) * logT - (2888.92662105163) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[26]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[19] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 110: C2H6 + O => C2H5 + OH - const amrex::Real k_f = - 89.8 * exp((1.92) * logT - (2863.67017659489) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[26]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[19] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 111: C2H6 + OH => C2H5 + H2O - const amrex::Real k_f = - 1.61 * exp((2.22) * logT - (372.843292028033) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[26]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[19] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 112: C2H6 + CH3 => C2H5 + CH4 - const amrex::Real k_f = 843000000 * exp(-(11199.6957896497) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[26]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[19] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 114: H + HCCO => CO + S-CH2 - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[5] * sc[21]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[5] -= qdot; - wdot[11] += qdot; - wdot[21] -= qdot; - } - - { - // reaction 115: HCCO + O => 2 CO + H - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[3] * sc[21]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[11] += 2.000000 * qdot; - wdot[21] -= qdot; - } - - { - // reaction 116: HCCO + O2 => 2 CO + OH - const amrex::Real k_f = 42000 * exp(-(429.369620097877) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[21]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[8] -= qdot; - wdot[11] += 2.000000 * qdot; - wdot[21] -= qdot; - } - - { - // reaction 117: 2 HCCO => C2H2 + 2 CO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * ((sc[21] * sc[21])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] += 2.000000 * qdot; - wdot[21] -= 2.000000 * qdot; - wdot[22] += qdot; - } - - { - // reaction 118: C2H2 + HCCO => C3H3 + CO - const amrex::Real k_f = 100000 * exp(-(1509.40845341457) * invT); - const amrex::Real qf = k_f * (sc[21] * sc[22]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[21] -= qdot; - wdot[22] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 119: CH3 + HCCO => C2H4 + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[14] * sc[21]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[14] -= qdot; - wdot[18] += qdot; - wdot[21] -= qdot; - } - - { - // reaction 120: HCCO + OH => 2 HCO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[6] * sc[21]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[12] += 2.000000 * qdot; - wdot[21] -= qdot; - } - - { - // reaction 121: C3H3 + H <=> P-C3H4 - const amrex::Real k_f = - 7.94e+23 * exp((-5.06) * logT - (2446.32743480975) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[5] + g_RT[23] - g_RT[27])) * (refC) * (sc[27]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[23] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 122: C3H3 + H <=> A-C3H4 - const amrex::Real k_f = - 3.16e+23 * exp((-5) * logT - (2370.55306927287) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[5] + g_RT[23] - g_RT[28])) * (refC) * (sc[28]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[23] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 123: C3H3 + OH => C2H4 + CO - const amrex::Real k_f = - 1280 * exp((0.73) * logT - (1297.73036294382) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[23]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[11] += qdot; - wdot[18] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 124: C3H3 + O => C2H2 + CO + H - const amrex::Real k_f = 69500000; - const amrex::Real qf = k_f * (sc[3] * sc[23]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[22] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 125: C3H3 + O2 => CH3 + 2 CO - const amrex::Real k_f = - 0.17 * exp((1.7) * logT - (755.308086706252) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[23]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[11] += 2.000000 * qdot; - wdot[14] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 126: C3H3 + HO2 => C2H3 + CO + OH - const amrex::Real k_f = 800000; - const amrex::Real qf = k_f * (sc[9] * sc[23]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[9] -= qdot; - wdot[11] += qdot; - wdot[17] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 127: 2 C3H3 <=> A1 - const amrex::Real k_f = - 1.87e+40 * exp((-9.84) * logT - (8456.29942834876) * invT); - const amrex::Real qf = k_f * ((sc[23] * sc[23])); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[23] - g_RT[29])) * (refC) * (sc[29]); - const amrex::Real qdot = qf - qr; - wdot[23] -= 2.000000 * qdot; - wdot[29] += qdot; - } - - { - // reaction 128: 2 C3H3 <=> A1- + H - const amrex::Real k_f = - 5.77e+31 * exp((-7) * logT - (15854.2134365104) * invT); - const amrex::Real qf = k_f * ((sc[23] * sc[23])); - const amrex::Real qr = k_f * - exp(-(-g_RT[5] + 2.000000 * g_RT[23] - g_RT[30])) * - (sc[5] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[23] -= 2.000000 * qdot; - wdot[30] += qdot; - } - - { - // reaction 129: C2H2 + C3H3 <=> C5H5 - const amrex::Real k_f = 235000 * exp(-(5029.76128238465) * invT); - const amrex::Real qf = k_f * (sc[22] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[22] + g_RT[23] - g_RT[31])) * (refC) * (sc[31]); - const amrex::Real qdot = qf - qr; - wdot[22] -= qdot; - wdot[23] -= qdot; - wdot[31] += qdot; - } - - { - // reaction 130: H + P-C3H4 <=> C2H2 + CH3 - const amrex::Real k_f = - 3460000 * exp((0.44) * logT - (2749.40980045727) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[27]); - const amrex::Real qr = k_f * - exp(-(g_RT[5] - g_RT[14] - g_RT[22] + g_RT[27])) * - (sc[14] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[14] += qdot; - wdot[22] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 131: H + P-C3H4 <=> C3H3 + H2 - const amrex::Real k_f = - 0.085 * exp((2.7) * logT - (2888.92662105163) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[27]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[23] + g_RT[27])) * (sc[4] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[23] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 132: OH + P-C3H4 => C3H3 + H2O - const amrex::Real k_f = - 0.805 * exp((2.22) * logT - (372.843292028033) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[27]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[23] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 133: CH3 + P-C3H4 => C3H3 + CH4 - const amrex::Real k_f = 422000000 * exp(-(11199.6957896497) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[27]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[23] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 134: O + P-C3H4 => CH3 + HCCO - const amrex::Real k_f = 4.05 * exp((2) * logT - (956.161986695548) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[27]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[21] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 135: O + P-C3H4 => C2H4 + CO - const amrex::Real k_f = 6.25 * exp((2) * logT - (956.161986695548) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[27]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[18] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 136: OH + P-C3H4 => C2H5 + CO - const amrex::Real k_f = - 1280 * exp((0.73) * logT - (1297.73036294382) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[27]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[11] += qdot; - wdot[19] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 137: A-C3H4 + H <=> C2H2 + CH3 - const amrex::Real k_f = - 89500000 * exp((-0.02) * logT - (5661.1874903031) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[5] - g_RT[14] - g_RT[22] + g_RT[28])) * - (sc[14] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[14] += qdot; - wdot[22] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 138: A-C3H4 <=> P-C3H4 - const amrex::Real k_f = - 7.76e+39 * exp((-7.8) * logT - (39475.5660453833) * invT); - const amrex::Real qf = k_f * (sc[28]); - const amrex::Real qr = k_f * exp(-(-g_RT[27] + g_RT[28])) * (sc[27]); - const amrex::Real qdot = qf - qr; - wdot[27] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 139: A-C3H4 + H <=> H + P-C3H4 - const amrex::Real k_f = - 2470000000 * exp((-0.33) * logT - (3238.91381211881) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[28]); - const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[27] + g_RT[28])) * (sc[5] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[5] += qdot; - wdot[27] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 140: A-C3H4 + H => C3H3 + H2 - const amrex::Real k_f = - 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[28]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[23] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 141: A-C3H4 + OH => C3H3 + H2O - const amrex::Real k_f = - 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[28]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[23] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 142: A-C3H4 + CH3 => C3H3 + CH4 - const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[28]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[23] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 143: A-C3H4 + H <=> A-C3H5 - const amrex::Real k_f = - 2.01e+43 * exp((-10.77) * logT - (9874.30360658656) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[28]); - const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[24] + g_RT[28])) * (refC) * (sc[24]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[24] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 144: A-C3H5 + H => A-C3H4 + H2 - const amrex::Real k_f = - 0.00956 * exp((2.8) * logT - (1656.14140099657) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[24]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[24] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 145: A-C3H5 + OH => A-C3H4 + H2O - const amrex::Real k_f = 6030000; - const amrex::Real qf = k_f * (sc[6] * sc[24]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[24] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 146: A-C3H5 + CH3 => A-C3H4 + CH4 - const amrex::Real k_f = - 486000 * exp((-0.32) * logT - (-66.1478307200304) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[24]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[24] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 147: A-C3H5 + O2 => C2H2 + CH2O + OH - const amrex::Real k_f = - 971000000000000 * exp((-2.7) * logT - (12570.7951424678) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[24]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[8] -= qdot; - wdot[13] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 148: A-C3H5 + C3H3 => A1 + 2 H - const amrex::Real k_f = - 2.16e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[24]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += 2.000000 * qdot; - wdot[23] -= qdot; - wdot[24] -= qdot; - wdot[29] += qdot; - } - - { - // reaction 150: C3H6 <=> C2H3 + CH3 - const amrex::Real k_f = - 4.04e+42 * exp((-7.67) * logT - (56275.1122459411) * invT); - const amrex::Real qf = k_f * (sc[32]); - const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[17] + g_RT[32])) * - (refCinv) * (sc[14] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[17] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 151: A-C3H5 + H <=> C3H6 - const amrex::Real k_f = - 5.93e+48 * exp((-11.76) * logT - (11850.3700350351) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[5] + g_RT[24] - g_RT[32])) * (refC) * (sc[32]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[24] -= qdot; - wdot[32] += qdot; - } - - { - // reaction 152: C3H6 + H <=> C2H4 + CH3 - const amrex::Real k_f = - 8e+15 * exp((-2.39) * logT - (5626.30954319617) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[32]); - const amrex::Real qr = k_f * - exp(-(g_RT[5] - g_RT[14] - g_RT[18] + g_RT[32])) * - (sc[14] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[14] += qdot; - wdot[18] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 153: C3H6 + O => 2 CH3 + CO - const amrex::Real k_f = 120 * exp((1.6) * logT - (164.773265051097) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[14] += 2.000000 * qdot; - wdot[32] -= qdot; - } - - { - // reaction 154: C3H6 + O => C2H5 + HCO - const amrex::Real k_f = 35 * exp((1.6) * logT - (-489.504011661541) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[12] += qdot; - wdot[19] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 155: C3H6 + H => A-C3H5 + H2 - const amrex::Real k_f = - 0.66 * exp((2.54) * logT - (3400.07901367609) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[24] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 156: C3H6 + O => A-C3H5 + OH - const amrex::Real k_f = - 0.0965 * exp((2.68) * logT - (1870.22486712987) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[24] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 157: C3H6 + OH => A-C3H5 + H2O - const amrex::Real k_f = - 200 * exp((1.46) * logT - (270.609794203146) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[24] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 158: C3H6 + CH3 => A-C3H5 + CH4 - const amrex::Real k_f = - 4.52e-07 * exp((3.65) * logT - (3599.73022583411) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[24] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 159: C4H8 + H => C2H4 + C2H5 - const amrex::Real k_f = - 7680000 * exp((0.11) * logT - (744.483896224792) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[33]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[18] += qdot; - wdot[19] += qdot; - wdot[33] -= qdot; - } - - { - // reaction 160: C4H8 => A-C3H5 + CH3 - const amrex::Real k_f = 5e+15 * exp(-(35727.9001841359) * invT); - const amrex::Real qf = k_f * (sc[33]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[24] += qdot; - wdot[33] -= qdot; - } - - { - // reaction 161: C5H5 + HO2 => C5H6 + O2 - const amrex::Real k_f = - 2561000 * exp((0.06) * logT - (1568.34015714696) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[31]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[9] -= qdot; - wdot[31] -= qdot; - wdot[34] += qdot; - } - - { - // reaction 162: 2 C5H5 => A2 + 2 H - const amrex::Real k_f = - 6.39e+23 * exp((-4.03) * logT - (17716.0144566547) * invT); - const amrex::Real qf = k_f * ((sc[31] * sc[31])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += 2.000000 * qdot; - wdot[31] -= 2.000000 * qdot; - wdot[35] += qdot; - } - - { - // reaction 163: C5H5 + O => C2H2 + C2H3 + CO - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[3] * sc[31]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[17] += qdot; - wdot[22] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 164: C5H5 + HO2 => C2H2 + C2H3 + CO + OH - const amrex::Real k_f = - 6.776e+23 * exp((-4.7) * logT - (5866.85214161749) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[31]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[9] -= qdot; - wdot[11] += qdot; - wdot[17] += qdot; - wdot[22] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 165: C5H5 + HO2 => 2 C2H2 + CO + H2O - const amrex::Real k_f = - 1.19e+27 * exp((-6.52) * logT - (6743.63169928234) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[31]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[7] += qdot; - wdot[9] -= qdot; - wdot[11] += qdot; - wdot[22] += 2.000000 * qdot; - wdot[31] -= qdot; - } - - { - // reaction 166: C5H5 + OH => C2H2 + C2H3 + CO + H - const amrex::Real k_f = 30200000; - const amrex::Real qf = k_f * (sc[6] * sc[31]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[6] -= qdot; - wdot[11] += qdot; - wdot[17] += qdot; - wdot[22] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 167: C5H6 <=> C5H5 + H - const amrex::Real k_f = - 1.73e+68 * exp((-15.16) * logT - (58560.2744791936) * invT); - const amrex::Real qf = k_f * (sc[34]); - const amrex::Real qr = k_f * exp(-(-g_RT[5] - g_RT[31] + g_RT[34])) * - (refCinv) * (sc[5] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[31] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 168: C5H6 + H => C5H5 + H2 - const amrex::Real k_f = 28000000 * exp(-(1136.56516138654) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[34]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[31] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 169: C5H6 + H => A-C3H5 + C2H2 - const amrex::Real k_f = 660000000 * exp(-(6212.03361352623) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[34]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[22] += qdot; - wdot[24] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 170: C5H6 + O => C5H5 + OH - const amrex::Real k_f = - 0.0477 * exp((2.71) * logT - (556.859562379503) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[34]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[31] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 171: C5H6 + OH => C5H5 + H2O - const amrex::Real k_f = 3.08 * exp((2) * logT); - const amrex::Real qf = k_f * (sc[6] * sc[34]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[31] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 172: C5H6 + CH3 => C5H5 + CH4 - const amrex::Real k_f = 1.8e-07 * exp((4) * logT); - const amrex::Real qf = k_f * (sc[14] * sc[34]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[31] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 173: C5H10 + H => C5H11 - const amrex::Real k_f = - 7100000 * exp((0.12) * logT - (734.862393574606) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[36]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[36] -= qdot; - wdot[37] += qdot; - } - - { - // reaction 174: C5H10 => A-C3H5 + C2H5 - const amrex::Real k_f = - 9.17e+20 * exp((-1.63) * logT - (37232.5029183921) * invT); - const amrex::Real qf = k_f * (sc[36]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[24] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 175: C5H11 => C2H4 + N-C3H7 - const amrex::Real k_f = - 7.46e+21 * exp((-2.61) * logT - (16116.4044158946) * invT); - const amrex::Real qf = k_f * (sc[37]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[18] += qdot; - wdot[25] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 176: C5H11 => C5H10 + H - const amrex::Real k_f = - 846000000000000 * exp((-0.47) * logT - (18929.5566714094) * invT); - const amrex::Real qf = k_f * (sc[37]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[36] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 177: C5H11 => C2H5 + C3H6 - const amrex::Real k_f = - 3.15e-19 * exp((8.84) * logT - (3575.67646920865) * invT); - const amrex::Real qf = k_f * (sc[37]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[32] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 178: A1- + O2 => C5H5 + CO + O - const amrex::Real k_f = 26000000 * exp(-(3080.15901839074) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[30]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[8] -= qdot; - wdot[11] += qdot; - wdot[30] -= qdot; - wdot[31] += qdot; - } - - { - // reaction 179: A1- + O2 => 2 C2H2 + 2 CO + H - const amrex::Real k_f = 30000000 * exp(-(4518.60888976019) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[30]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[8] -= qdot; - wdot[11] += 2.000000 * qdot; - wdot[22] += 2.000000 * qdot; - wdot[30] -= qdot; - } - - { - // reaction 180: A1- + O => C5H5 + CO - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[3] * sc[30]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[30] -= qdot; - wdot[31] += qdot; - } - - { - // reaction 181: A1- + OH => C5H6 + CO - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[6] * sc[30]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[11] += qdot; - wdot[30] -= qdot; - wdot[34] += qdot; - } - - { - // reaction 182: A1- + HO2 => C5H5 + CO + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[9] * sc[30]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[9] -= qdot; - wdot[11] += qdot; - wdot[30] -= qdot; - wdot[31] += qdot; - } - - { - // reaction 183: A1- + C2H2 <=> A1C2H2 - const amrex::Real k_f = - 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); - const amrex::Real qf = k_f * (sc[22] * sc[30]); - const amrex::Real qr = - k_f * exp(-(g_RT[22] + g_RT[30] - g_RT[38])) * (refC) * (sc[38]); - const amrex::Real qdot = qf - qr; - wdot[22] -= qdot; - wdot[30] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 184: A1 <=> A1- + H - const amrex::Real k_f = - 1.29e+61 * exp((-12.48) * logT - (74519.1217570248) * invT); - const amrex::Real qf = k_f * (sc[29]); - const amrex::Real qr = k_f * exp(-(-g_RT[5] + g_RT[29] - g_RT[30])) * - (refCinv) * (sc[5] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[29] -= qdot; - wdot[30] += qdot; - } - - { - // reaction 185: A1 + H => A1- + H2 - const amrex::Real k_f = 602 * exp((1.8) * logT - (8228.98639607145) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[29]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[29] -= qdot; - wdot[30] += qdot; - } - - { - // reaction 186: A1 + OH => A1- + H2O - const amrex::Real k_f = - 0.000403 * exp((3.33) * logT - (732.451985745402) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[29]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[29] -= qdot; - wdot[30] += qdot; - } - - { - // reaction 187: A1 + CH3 => A1- + CH4 - const amrex::Real k_f = - 2.752e-08 * exp((4.46) * logT - (6862.70282674505) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[29]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[29] -= qdot; - wdot[30] += qdot; - } - - { - // reaction 188: A1 + O => C5H5 + CO + H - const amrex::Real k_f = 22200000 * exp(-(2280.35148192738) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[29]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[29] -= qdot; - wdot[31] += qdot; - } - - { - // reaction 189: A1 + OH => C5H6 + CO + H - const amrex::Real k_f = - 0.000132 * exp((3.25) * logT - (2813.15225551476) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[29]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[6] -= qdot; - wdot[11] += qdot; - wdot[29] -= qdot; - wdot[34] += qdot; - } - - { - // reaction 190: A1CH2 <=> C2H2 + C5H5 - const amrex::Real k_f = 820000000000000 * exp(-(40597.7039849612) * invT); - const amrex::Real qf = k_f * (sc[39]); - const amrex::Real qr = k_f * exp(-(-g_RT[22] - g_RT[31] + g_RT[39])) * - (refCinv) * (sc[22] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[22] += qdot; - wdot[31] += qdot; - wdot[39] -= qdot; - } - - { - // reaction 191: A1CH2 + H <=> A1- + CH3 - const amrex::Real k_f = - 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[39]); - const amrex::Real qr = k_f * - exp(-(g_RT[5] - g_RT[14] - g_RT[30] + g_RT[39])) * - (sc[14] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[14] += qdot; - wdot[30] += qdot; - wdot[39] -= qdot; - } - - { - // reaction 192: A1CH2 + O => A1CHO + H - const amrex::Real k_f = 331000000; - const amrex::Real qf = k_f * (sc[3] * sc[39]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[39] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 193: A1CH2 + HO2 => A1CHO + H + OH - const amrex::Real k_f = - 10600000000 * exp((-0.94) * logT - (1270.06854282453) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[39]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[9] -= qdot; - wdot[39] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 194: A1CH2 + C3H3 => A2 + 2 H - const amrex::Real k_f = - 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[39]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += 2.000000 * qdot; - wdot[23] -= qdot; - wdot[35] += qdot; - wdot[39] -= qdot; - } - - { - // reaction 195: A1CH3 + H <=> A1 + CH3 - const amrex::Real k_f = - 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[41]); - const amrex::Real qr = k_f * - exp(-(g_RT[5] - g_RT[14] - g_RT[29] + g_RT[41])) * - (sc[14] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[14] += qdot; - wdot[29] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 196: A1CH3 <=> A1CH2 + H - const amrex::Real k_f = - 1.25e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); - const amrex::Real qf = k_f * (sc[41]); - const amrex::Real qr = k_f * exp(-(-g_RT[5] - g_RT[39] + g_RT[41])) * - (refCinv) * (sc[5] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[39] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 197: A1CH3 <=> A1- + CH3 - const amrex::Real k_f = - 2.16e+29 * exp((-3.58) * logT - (55436.818698877) * invT); - const amrex::Real qf = k_f * (sc[41]); - const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[30] + g_RT[41])) * - (refCinv) * (sc[14] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[30] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 198: A1CH3 + H => A1CH2 + H2 - const amrex::Real k_f = - 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[41]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[39] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 199: A1CH3 + OH => A1CH2 + H2O - const amrex::Real k_f = 16200000 * exp(-(1393.95042161234) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[41]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[39] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 200: A1CH3 + CH3 => A1CH2 + CH4 - const amrex::Real k_f = 422000000 * exp(-(11199.6957896497) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[41]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[39] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 201: C7H15 => C2H4 + C5H11 - const amrex::Real k_f = - 1890000000000 * exp((0.02) * logT - (13981.583193718) * invT); - const amrex::Real qf = k_f * (sc[42]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[18] += qdot; - wdot[37] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 202: C7H15 => C2H4 + C2H5 + C3H6 - const amrex::Real k_f = - 7.73e+18 * exp((-1.75) * logT - (16089.9452836066) * invT); - const amrex::Real qf = k_f * (sc[42]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[18] += qdot; - wdot[19] += qdot; - wdot[32] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 203: C7H15 => C4H8 + N-C3H7 - const amrex::Real k_f = - 2.53e+18 * exp((-1.65) * logT - (15943.2123360246) * invT); - const amrex::Real qf = k_f * (sc[42]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[25] += qdot; - wdot[33] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 204: C7H15 => C2H5 + C5H10 - const amrex::Real k_f = - 2.49e+16 * exp((-1.18) * logT - (14853.5520000577) * invT); - const amrex::Real qf = k_f * (sc[42]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[36] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 205: N-C7H16 => C2H5 + C5H11 - const amrex::Real k_f = - 8.1e+77 * exp((-17.62) * logT - (60586.8537965557) * invT); - const amrex::Real qf = k_f * (sc[43]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[37] += qdot; - wdot[43] -= qdot; - } - - { - // reaction 206: N-C7H16 => C2H4 + C2H5 + N-C3H7 - const amrex::Real k_f = - 1.42e+78 * exp((-17.71) * logT - (60738.3974954627) * invT); - const amrex::Real qf = k_f * (sc[43]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[18] += qdot; - wdot[19] += qdot; - wdot[25] += qdot; - wdot[43] -= qdot; - } - - { - // reaction 207: H + N-C7H16 => C7H15 + H2 - const amrex::Real k_f = - 1.75 * exp((2.6) * logT - (2194.95561374032) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[43]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[42] += qdot; - wdot[43] -= qdot; - } - - { - // reaction 208: N-C7H16 + O => C7H15 + OH - const amrex::Real k_f = - 0.172 * exp((2.81) * logT - (1137.76784921781) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[43]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[42] += qdot; - wdot[43] -= qdot; - } - - { - // reaction 209: N-C7H16 + OH => C7H15 + H2O - const amrex::Real k_f = 740 * exp((1.5) * logT - (129.895317944172) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[43]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[42] += qdot; - wdot[43] -= qdot; - } - - { - // reaction 210: CH3 + N-C7H16 => C7H15 + CH4 - const amrex::Real k_f = - 0.0146 * exp((2.57) * logT - (3489.08294535697) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[43]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[42] += qdot; - wdot[43] -= qdot; - } - - { - // reaction 211: A1CHO => A1- + HCO - const amrex::Real k_f = - 2.61e+15 * exp((0.15) * logT - (40533.9564977371) * invT); - const amrex::Real qf = k_f * (sc[40]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[30] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 212: A1CHO + H => A1- + CO + H2 - const amrex::Real k_f = - 2050 * exp((1.16) * logT - (1209.93415126087) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[40]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[11] += qdot; - wdot[30] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 213: A1CHO + CH3 => A1- + CH4 + CO - const amrex::Real k_f = - 2.72 * exp((1.77) * logT - (2979.12820839713) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[40]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[14] -= qdot; - wdot[16] += qdot; - wdot[30] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 214: A1C2H* + C2H2 <=> A2- - const amrex::Real k_f = - 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); - const amrex::Real qf = k_f * (sc[22] * sc[44]); - const amrex::Real qr = - k_f * exp(-(g_RT[22] + g_RT[44] - g_RT[45])) * (refC) * (sc[45]); - const amrex::Real qdot = qf - qr; - wdot[22] -= qdot; - wdot[44] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 215: A1C2H* + C2H4 <=> A2 + H - const amrex::Real k_f = - 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[44]); - const amrex::Real qr = k_f * - exp(-(-g_RT[5] + g_RT[18] - g_RT[35] + g_RT[44])) * - (sc[5] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[18] -= qdot; - wdot[35] += qdot; - wdot[44] -= qdot; - } - - { - // reaction 216: A1C2H <=> A1C2H* + H - const amrex::Real k_f = - 2.1e+60 * exp((-12.4) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[46]); - const amrex::Real qr = k_f * exp(-(-g_RT[5] - g_RT[44] + g_RT[46])) * - (refCinv) * (sc[5] * sc[44]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[44] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 217: A1C2H + H <=> A1C2H* + H2 - const amrex::Real k_f = - 132 * exp((1.88) * logT - (8464.71824316767) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[46]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[44] + g_RT[46])) * (sc[4] * sc[44]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[44] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 218: A1C2H + OH <=> A1C2H* + H2O - const amrex::Real k_f = - 0.000134 * exp((3.33) * logT - (732.451985745402) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[46]); - const amrex::Real qr = - k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[44] + g_RT[46])) * (sc[7] * sc[44]); - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[44] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 219: A1C2H2 <=> A1C2H + H - const amrex::Real k_f = - 1.34e+17 * exp((-0.86) * logT - (20751.6740252883) * invT); - const amrex::Real qf = k_f * (sc[38]); - const amrex::Real qr = k_f * exp(-(-g_RT[5] + g_RT[38] - g_RT[46])) * - (refCinv) * (sc[5] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[38] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 220: A1C2H2 + C2H2 <=> A2 + H - const amrex::Real k_f = - 70910000 * exp((-0.26) * logT - (3523.9608924639) * invT); - const amrex::Real qf = k_f * (sc[22] * sc[38]); - const amrex::Real qr = k_f * - exp(-(-g_RT[5] + g_RT[22] - g_RT[35] + g_RT[38])) * - (sc[5] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[22] -= qdot; - wdot[35] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 221: A2 <=> A2- + H - const amrex::Real k_f = - 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); - const amrex::Real qf = k_f * (sc[35]); - const amrex::Real qr = k_f * exp(-(-g_RT[5] + g_RT[35] - g_RT[45])) * - (refCinv) * (sc[5] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[35] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 222: A2 + H <=> A2- + H2 - const amrex::Real k_f = - 265 * exp((1.87) * logT - (8603.03237593075) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[35]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[35] - g_RT[45])) * (sc[4] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[35] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 223: A2 + OH <=> A2- + H2O - const amrex::Real k_f = - 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[35]); - const amrex::Real qr = - k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[35] - g_RT[45])) * (sc[7] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[35] -= qdot; - wdot[45] += qdot; - } -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 47; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 47; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[47]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 47; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 47; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 47; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[47]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - - // Compute conversion, see Eq 10 - for (int id = 0; id < 47; ++id) { - c[id] = x[id] * PORT; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 47; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[47]; // temporary storage - - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 47; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); - } - - // call productionRate - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 47; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[47]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 28.014000; // N2 - XW += x[1] * 14.027000; // S-CH2 - XW += x[2] * 14.027000; // T-CH2 - XW += x[3] * 15.999000; // O - XW += x[4] * 2.016000; // H2 - XW += x[5] * 1.008000; // H - XW += x[6] * 17.007000; // OH - XW += x[7] * 18.015000; // H2O - XW += x[8] * 31.998000; // O2 - XW += x[9] * 33.006000; // HO2 - XW += x[10] * 13.019000; // CH - XW += x[11] * 28.010000; // CO - XW += x[12] * 29.018000; // HCO - XW += x[13] * 30.026000; // CH2O - XW += x[14] * 15.035000; // CH3 - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 16.043000; // CH4 - XW += x[17] * 27.046000; // C2H3 - XW += x[18] * 28.054000; // C2H4 - XW += x[19] * 29.062000; // C2H5 - XW += x[20] * 25.030000; // C2H - XW += x[21] * 41.029000; // HCCO - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 39.057000; // C3H3 - XW += x[24] * 41.073000; // A-C3H5 - XW += x[25] * 43.089000; // N-C3H7 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 40.065000; // P-C3H4 - XW += x[28] * 40.065000; // A-C3H4 - XW += x[29] * 78.114000; // A1 - XW += x[30] * 77.106000; // A1- - XW += x[31] * 65.095000; // C5H5 - XW += x[32] * 42.081000; // C3H6 - XW += x[33] * 56.108000; // C4H8 - XW += x[34] * 66.103000; // C5H6 - XW += x[35] * 128.174000; // A2 - XW += x[36] * 70.135000; // C5H10 - XW += x[37] * 71.143000; // C5H11 - XW += x[38] * 103.144000; // A1C2H2 - XW += x[39] * 91.133000; // A1CH2 - XW += x[40] * 106.124000; // A1CHO - XW += x[41] * 92.141000; // A1CH3 - XW += x[42] * 99.197000; // C7H15 - XW += x[43] * 100.205000; // N-C7H16 - XW += x[44] * 101.128000; // A1C2H* - XW += x[45] * 127.166000; // A2- - XW += x[46] * 102.136000; // A1C2H - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 47; ++id) { - c[id] = x[id] * ROW; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 47; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // N2 - kcharge[1] = 0; // S-CH2 - kcharge[2] = 0; // T-CH2 - kcharge[3] = 0; // O - kcharge[4] = 0; // H2 - kcharge[5] = 0; // H - kcharge[6] = 0; // OH - kcharge[7] = 0; // H2O - kcharge[8] = 0; // O2 - kcharge[9] = 0; // HO2 - kcharge[10] = 0; // CH - kcharge[11] = 0; // CO - kcharge[12] = 0; // HCO - kcharge[13] = 0; // CH2O - kcharge[14] = 0; // CH3 - kcharge[15] = 0; // CO2 - kcharge[16] = 0; // CH4 - kcharge[17] = 0; // C2H3 - kcharge[18] = 0; // C2H4 - kcharge[19] = 0; // C2H5 - kcharge[20] = 0; // C2H - kcharge[21] = 0; // HCCO - kcharge[22] = 0; // C2H2 - kcharge[23] = 0; // C3H3 - kcharge[24] = 0; // A-C3H5 - kcharge[25] = 0; // N-C3H7 - kcharge[26] = 0; // C2H6 - kcharge[27] = 0; // P-C3H4 - kcharge[28] = 0; // A-C3H4 - kcharge[29] = 0; // A1 - kcharge[30] = 0; // A1- - kcharge[31] = 0; // C5H5 - kcharge[32] = 0; // C3H6 - kcharge[33] = 0; // C4H8 - kcharge[34] = 0; // C5H6 - kcharge[35] = 0; // A2 - kcharge[36] = 0; // C5H10 - kcharge[37] = 0; // C5H11 - kcharge[38] = 0; // A1C2H2 - kcharge[39] = 0; // A1CH2 - kcharge[40] = 0; // A1CHO - kcharge[41] = 0; // A1CH3 - kcharge[42] = 0; // C7H15 - kcharge[43] = 0; // N-C7H16 - kcharge[44] = 0; // A1C2H* - kcharge[45] = 0; // A2- - kcharge[46] = 0; // A1C2H -} - -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ - - int kchrg[47]; - CKCHRG(kchrg); - - for (int id = 0; id < 47; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); - } -} - -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 - species[0] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; + result += + y[0] * + (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * + 0.0356964374955379; // species 1: S-CH2 - species[1] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; + result += + y[1] * + (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * + 0.0712910814857061; // species 2: T-CH2 - species[2] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; + result += + y[2] * + (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * + 0.0712910814857061; // species 3: O - species[3] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; + result += + y[3] * + (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * + 0.0625039064941559; // species 4: H2 - species[4] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; + result += + y[4] * + (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * + 0.4960317460317460; // species 5: H - species[5] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; + result += + y[5] * + (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; // species 6: OH - species[6] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; + result += + y[6] * + (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * + 0.0587993179279120; // species 7: H2O - species[7] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; + result += + y[7] * + (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * + 0.0555092978073827; // species 8: O2 - species[8] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; + result += + y[8] * + (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * + 0.0312519532470779; // species 9: HO2 - species[9] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; + result += + y[9] * + (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * + 0.0302975216627280; // species 10: CH - species[10] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - - 5.62436268e-12 * T3; + result += + y[10] * + (+2.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + + 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * + 0.0768108149627468; // species 11: CO - species[11] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; + result += + y[11] * + (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * + 0.0357015351660121; // species 12: HCO - species[12] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; + result += + y[12] * + (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * + 0.0344613688055690; // species 13: CH2O - species[13] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; + result += + y[13] * + (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * + 0.0333044694598015; // species 14: CH3 - species[14] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + - 9.86282960e-12 * T3; + result += + y[14] * + (+2.65717970e+00 + 1.06329895e-03 * T + 1.81946277e-06 * T2 - + 1.65452507e-09 * T3 + 4.93141480e-13 * T4 + 1.64227160e+04 * invT) * + 0.0665114732291320; // species 15: CO2 - species[15] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; + result += + y[15] * + (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * + 0.0227226249176305; // species 16: CH4 - species[16] = -1.36622009e-02 + 9.82907842e-05 * T - 1.45274030e-07 * T2 + - 6.66413764e-11 * T3; + result += + y[16] * + (+4.14911468e+00 - 6.83110045e-03 * T + 1.63817974e-05 * T2 - + 1.21061692e-08 * T3 + 3.33206882e-12 * T4 - 1.02465983e+04 * invT) * + 0.0623324814560868; // species 17: C2H3 - species[17] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; + result += + y[17] * + (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * + 0.0369740442209569; // species 18: C2H4 - species[18] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; + result += + y[18] * + (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * + 0.0356455407428531; // species 19: C2H5 - species[19] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; + result += + y[19] * + (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * + 0.0344091941366733; // species 20: C2H - species[20] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - - 4.37326044e-11 * T3; + result += + y[20] * + (+1.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + + 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * + 0.0399520575309628; // species 21: HCCO - species[21] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - - 2.02659244e-11 * T3; + result += + y[21] * + (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * + 0.0243730044602598; // species 22: C2H2 - species[22] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; + result += + y[22] * + (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * + 0.0384054074813734; // species 23: C3H3 - species[23] = +3.01773327e-02 - 7.96898746e-05 * T + 8.80603887e-08 * T2 - - 3.48221832e-11 * T3; + result += + y[23] * + (+4.02992380e-01 + 1.50886664e-02 * T - 1.32816458e-05 * T2 + + 7.33836572e-09 * T3 - 1.74110916e-12 * T4 + 3.93108220e+04 * invT) * + 0.0256036049875823; // species 24: A-C3H5 - species[24] = +3.75043366e-02 - 6.52762484e-05 * T + 4.42987839e-08 * T2 - - 9.74964616e-12 * T3; + result += + y[24] * + (-2.03516444e+00 + 1.87521683e-02 * T - 1.08793747e-05 * T2 + + 3.69156533e-09 * T3 - 4.87482308e-13 * T4 + 1.88792254e+04 * invT) * + 0.0243468945535997; // species 25: N-C3H7 - species[25] = +2.60077940e-02 + 4.71245040e-06 * T - 5.87769510e-08 * T2 + - 3.74720464e-11 * T3; + result += + y[25] * + (+4.75473000e-02 + 1.30038970e-02 * T + 7.85408400e-07 * T2 - + 4.89807925e-09 * T3 + 1.87360232e-12 * T4 + 1.06326370e+04 * invT) * + 0.0232077792476038; // species 26: C2H6 - species[26] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; + result += + y[26] * + (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * + 0.0332557366145660; // species 27: P-C3H4 - species[27] = +2.46026602e-02 - 3.80438790e-05 * T + 2.58109027e-08 * T2 - - 6.66916960e-12 * T3; + result += + y[27] * + (+4.61753230e-01 + 1.23013301e-02 * T - 6.34064650e-06 * T2 + + 2.15090855e-09 * T3 - 3.33458480e-13 * T4 + 2.09209793e+04 * invT) * + 0.0249594409085237; // species 28: A-C3H4 - species[28] = +2.89351397e-02 - 4.88772816e-05 * T + 3.37641498e-08 * T2 - - 8.12161048e-12 * T3; + result += + y[28] * + (-6.31071735e-01 + 1.44675699e-02 * T - 8.14621360e-06 * T2 + + 2.81367915e-09 * T3 - 4.06080524e-13 * T4 + 2.17585256e+04 * invT) * + 0.0249594409085237; // species 29: A1 - species[29] = +6.45453225e-02 - 8.82805856e-05 * T + 2.24313648e-08 * T2 + - 1.24112902e-11 * T3; + result += + y[29] * + (-6.51558393e+00 + 3.22726613e-02 * T - 1.47134309e-05 * T2 + + 1.86928040e-09 * T3 + 6.20564508e-13 * T4 + 9.11031457e+03 * invT) * + 0.0128018024937911; // species 30: A1- - species[30] = +6.26805782e-02 - 9.74804572e-05 * T + 4.23366861e-08 * T2 + - 2.07407325e-12 * T3; + result += + y[30] * + (-5.87654845e+00 + 3.13402891e-02 * T - 1.62467429e-05 * T2 + + 3.52805717e-09 * T3 + 1.03703662e-13 * T4 + 3.99269438e+04 * invT) * + 0.0129691593390916; // species 31: C5H5 - species[31] = +9.72391818e-02 - 3.39158276e-04 * T + 4.55456001e-07 * T2 - - 2.04830192e-10 * T3; + result += + y[31] * + (-8.37844042e+00 + 4.86195909e-02 * T - 5.65263793e-05 * T2 + + 3.79546668e-08 * T3 - 1.02415096e-11 * T4 + 3.05514662e+04 * invT) * + 0.0153621629925494; // species 32: C3H6 - species[32] = +3.10261065e-02 - 3.34303096e-05 * T + 5.68782510e-09 * T2 + - 4.99831660e-12 * T3; + result += + y[32] * + (-1.00229262e+00 + 1.55130533e-02 * T - 5.57171827e-06 * T2 + + 4.73985425e-10 * T3 + 2.49915830e-13 * T4 + 1.13437406e+03 * invT) * + 0.0237636938285687; // species 33: C4H8 - species[33] = +4.52580978e-02 - 5.87317118e-05 * T + 3.00661308e-08 * T2 - - 5.72766720e-12 * T3; + result += + y[33] * + (-1.83137209e+00 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + + 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * + 0.0178227703714265; // species 34: C5H6 - species[34] = +6.06953453e-02 - 9.21105674e-05 * T + 3.85371603e-08 * T2 + - 2.96485941e-12 * T3; + result += + y[34] * + (-6.13691194e+00 + 3.03476727e-02 * T - 1.53517612e-05 * T2 + + 3.21143002e-09 * T3 + 1.48242970e-13 * T4 + 1.53675713e+04 * invT) * + 0.0151279064490265; // species 35: A2 - species[35] = +1.05376008e-01 - 1.60342138e-04 * T + 6.55637922e-08 * T2 + - 5.68266424e-12 * T3; + result += + y[35] * + (-9.72434585e+00 + 5.26880040e-02 * T - 2.67236897e-05 * T2 + + 5.46364935e-09 * T3 + 2.84133212e-13 * T4 + 1.48059774e+04 * invT) * + 0.0078018942999360; // species 36: C5H10 - species[36] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - - 7.18439156e-12 * T3; + result += + y[36] * + (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * + 0.0142582162971412; // species 37: C5H11 - species[37] = +6.10632852e-02 - 8.18983650e-05 * T + 4.38280410e-08 * T2 - - 8.75438460e-12 * T3; + result += + y[37] * + (-1.90525591e+00 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + + 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + 4.83995303e+03 * invT) * + 0.0140561966743039; // species 38: A1C2H2 - species[38] = +9.51097942e-02 - 1.91270420e-04 * T + 1.49334062e-07 * T2 - - 4.09294868e-11 * T3; + result += + y[38] * + (-7.31199276e+00 + 4.75548971e-02 * T - 3.18784034e-05 * T2 + + 1.24445052e-08 * T3 - 2.04647434e-12 * T4 + 4.57330975e+04 * invT) * + 0.0096951834328706; // species 39: A1CH2 - species[39] = +8.35201507e-02 - 1.48340017e-04 * T + 9.39461541e-08 * T2 - - 1.69468347e-11 * T3; + result += + y[39] * + (-7.07053038e+00 + 4.17600754e-02 * T - 2.47233361e-05 * T2 + + 7.82884618e-09 * T3 - 8.47341736e-13 * T4 + 2.35894712e+04 * invT) * + 0.0109729735661067; // species 40: A1CHO - species[40] = +6.92891889e-02 - 8.65207018e-05 * T + 1.03161329e-08 * T2 + - 1.92404104e-11 * T3; + result += + y[40] * + (-4.47171048e+00 + 3.46445945e-02 * T - 1.44201170e-05 * T2 + + 8.59677740e-10 * T3 + 9.62020522e-13 * T4 - 6.14558774e+03 * invT) * + 0.0094229392031963; // species 41: A1CH3 - species[41] = +6.85427145e-02 - 7.14226048e-05 * T - 1.25819293e-08 * T2 + - 2.96711918e-11 * T3; + result += + y[41] * + (-5.54072038e+00 + 3.42713573e-02 * T - 1.19037675e-05 * T2 - + 1.04849410e-09 * T3 + 1.48355959e-12 * T4 + 4.64121087e+03 * invT) * + 0.0108529319195581; // species 42: C7H15 - species[42] = +7.56726570e-02 - 8.14947268e-05 * T + 2.79803683e-08 * T2 - - 1.96944298e-12 * T3; + result += + y[42] * + (-1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * + 0.0100809500287307; // species 43: N-C7H16 - species[43] = +8.54355820e-02 - 1.05069357e-04 * T + 4.88837163e-08 * T2 - - 8.09579700e-12 * T3; + result += + y[43] * + (-2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * + 0.0099795419390250; // species 44: A1C2H* - species[44] = +8.36668645e-02 - 1.74021272e-04 * T + 1.41085698e-07 * T2 - - 4.07267940e-11 * T3; + result += + y[44] * + (-5.42757639e+00 + 4.18334322e-02 * T - 2.90035454e-05 * T2 + + 1.17571415e-08 * T3 - 2.03633970e-12 * T4 + 6.73302359e+04 * invT) * + 0.0098884581915988; // species 45: A2- - species[45] = +1.02924518e-01 - 1.66854402e-04 * T + 8.16406149e-08 * T2 - - 2.89823822e-12 * T3; + result += + y[45] * + (-9.02718034e+00 + 5.14622590e-02 * T - 2.78090670e-05 * T2 + + 6.80338458e-09 * T3 - 1.44911911e-13 * T4 + 5.01363344e+04 * invT) * + 0.0078637371624491; // species 46: A1C2H - species[46] = +8.65551944e-02 - 1.69001497e-04 * T + 1.26576212e-07 * T2 - - 3.26706467e-11 * T3; + result += + y[46] * + (-6.21036925e+00 + 4.32775972e-02 * T - 2.81669161e-05 * T2 + + 1.05480176e-08 * T3 - 1.63353233e-12 * T4 + 3.52488620e+04 * invT) * + 0.0097908670791885; } else { // species 0: N2 - species[0] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; + result += + y[0] * + (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; // species 1: S-CH2 - species[1] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; + result += + y[1] * + (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * + 0.0712910814857061; // species 2: T-CH2 - species[2] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; + result += + y[2] * + (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * + 0.0712910814857061; // species 3: O - species[3] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; + result += + y[3] * + (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * + 0.0625039064941559; // species 4: H2 - species[4] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; + result += + y[4] * + (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * + 0.4960317460317460; // species 5: H - species[5] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; + result += + y[5] * + (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; // species 6: OH - species[6] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; + result += + y[6] * + (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * + 0.0587993179279120; // species 7: H2O - species[7] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; + result += + y[7] * + (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * + 0.0555092978073827; // species 8: O2 - species[8] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; + result += + y[8] * + (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * + 0.0312519532470779; // species 9: HO2 - species[9] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; + result += + y[9] * + (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * + 0.0302975216627280; // species 10: CH - species[10] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + - 7.04317532e-14 * T3; + result += + y[10] * + (+1.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - + 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * + 0.0768108149627468; // species 11: CO - species[11] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; + result += + y[11] * + (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * + 0.0357015351660121; // species 12: HCO - species[12] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; + result += + y[12] * + (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * + 0.0344613688055690; // species 13: CH2O - species[13] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; + result += + y[13] * + (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * + 0.0333044694598015; // species 14: CH3 - species[14] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - - 7.16696640e-14 * T3; + result += + y[14] * + (+1.97812060e+00 + 2.89892600e-03 * T - 6.58526667e-07 * T2 + + 7.68244750e-11 * T3 - 3.58348320e-15 * T4 + 1.65095130e+04 * invT) * + 0.0665114732291320; // species 15: CO2 - species[15] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; + result += + y[15] * + (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * + 0.0227226249176305; // species 16: CH4 - species[16] = +1.00263099e-02 - 6.63322476e-06 * T + 1.60944941e-09 * T2 - - 1.25878703e-13 * T3; + result += + y[16] * + (+6.53262260e-01 + 5.01315495e-03 * T - 1.10553746e-06 * T2 + + 1.34120785e-10 * T3 - 6.29393516e-15 * T4 - 1.00095936e+04 * invT) * + 0.0623324814560868; // species 17: C2H3 - species[17] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; + result += + y[17] * + (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * + 0.0369740442209569; // species 18: C2H4 - species[18] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; + result += + y[18] * + (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * + 0.0356455407428531; // species 19: C2H5 - species[19] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; + result += + y[19] * + (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * + 0.0344091941366733; // species 20: C2H - species[20] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - - 7.08931080e-14 * T3; + result += + y[20] * + (+2.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + + 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * + 0.0399520575309628; // species 21: HCCO - species[21] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - - 7.76313280e-14 * T3; + result += + y[21] * + (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * + 0.0243730044602598; // species 22: C2H2 - species[22] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; + result += + y[22] * + (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * + 0.0384054074813734; // species 23: C3H3 - species[23] = +9.34063166e-03 - 7.50110708e-06 * T + 2.07046895e-09 * T2 - - 1.84329998e-13 * T3; + result += + y[23] * + (+5.14915291e+00 + 4.67031583e-03 * T - 1.25018451e-06 * T2 + + 1.72539079e-10 * T3 - 9.21649988e-15 * T4 + 3.83854848e+04 * invT) * + 0.0256036049875823; // species 24: A-C3H5 - species[24] = +2.36401575e-02 - 2.55782900e-05 * T + 1.01051562e-08 * T2 - - 1.38979780e-12 * T3; + result += + y[24] * + (+1.28794927e+00 + 1.18200788e-02 * T - 4.26304833e-06 * T2 + + 8.42096350e-10 * T3 - 6.94898898e-14 * T4 + 1.83033514e+04 * invT) * + 0.0243468945535997; // species 25: N-C3H7 - species[25] = +1.60415400e-02 - 1.05631934e-05 * T + 2.28763209e-09 * T2 - - 1.57413848e-13 * T3; + result += + y[25] * + (+6.70404050e+00 + 8.02077000e-03 * T - 1.76053223e-06 * T2 + + 1.90636007e-10 * T3 - 7.87069240e-15 * T4 + 8.29795310e+03 * invT) * + 0.0232077792476038; // species 26: C2H6 - species[26] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; + result += + y[26] * + (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * + 0.0332557366145660; // species 27: P-C3H4 - species[27] = +1.85524496e-02 - 1.91005354e-05 * T + 7.19854110e-09 * T2 - - 9.49941028e-13 * T3; + result += + y[27] * + (+1.81460543e+00 + 9.27622480e-03 * T - 3.18342256e-06 * T2 + + 5.99878425e-10 * T3 - 4.74970514e-14 * T4 + 2.07010771e+04 * invT) * + 0.0249594409085237; // species 28: A-C3H4 - species[28] = +1.95080128e-02 - 2.08122732e-05 * T + 8.10495519e-09 * T2 - - 1.10029732e-12 * T3; + result += + y[28] * + (+1.56128757e+00 + 9.75400640e-03 * T - 3.46871220e-06 * T2 + + 6.75412933e-10 * T3 - 5.50148658e-14 * T4 + 2.13894289e+04 * invT) * + 0.0249594409085237; // species 29: A1 - species[29] = +4.64122440e-02 - 5.55307072e-05 * T + 2.36673161e-08 * T2 - - 3.44146104e-12 * T3; + result += + y[29] * + (-1.20624061e+00 + 2.32061220e-02 * T - 9.25511787e-06 * T2 + + 1.97227634e-09 * T3 - 1.72073052e-13 * T4 + 8.09883905e+03 * invT) * + 0.0128018024937911; // species 30: A1- - species[30] = +4.04032009e-02 - 4.84501770e-05 * T + 2.06616996e-08 * T2 - - 3.00384321e-12 * T3; + result += + y[30] * + (+3.80163360e-01 + 2.02016004e-02 * T - 8.07502950e-06 * T2 + + 1.72180830e-09 * T3 - 1.50192160e-13 * T4 + 3.86973520e+04 * invT) * + 0.0129691593390916; // species 31: C5H5 - species[31] = +2.71834728e-02 - 2.66346418e-05 * T + 9.26940357e-09 * T2 - - 1.11151949e-12 * T3; + result += + y[31] * + (+3.21464919e+00 + 1.35917364e-02 * T - 4.43910697e-06 * T2 + + 7.72450297e-10 * T3 - 5.55759746e-14 * T4 + 2.88952416e+04 * invT) * + 0.0153621629925494; // species 32: C3H6 - species[32] = +2.89513070e-02 - 3.13203638e-05 * T + 1.23432960e-08 * T2 - - 1.69230056e-12 * T3; + result += + y[32] * + (-5.28302018e-01 + 1.44756535e-02 * T - 5.22006063e-06 * T2 + + 1.02860800e-09 * T3 - 8.46150282e-14 * T4 + 1.12603387e+03 * invT) * + 0.0237636938285687; // species 33: C4H8 - species[33] = +3.27451765e-02 - 2.90726474e-05 * T + 7.19232051e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[33] * + (+2.04470367e+00 + 1.63725883e-02 * T - 4.84544123e-06 * T2 + + 5.99360043e-10 * T3 + 0.00000000e+00 * T4 - 2.52177534e+03 * invT) * + 0.0178227703714265; // species 34: C5H6 - species[34] = +4.09571826e-02 - 4.83177916e-05 * T + 2.03929044e-08 * T2 - - 2.94549768e-12 * T3; + result += + y[34] * + (-7.69462538e-01 + 2.04785913e-02 * T - 8.05296527e-06 * T2 + + 1.69940870e-09 * T3 - 1.47274884e-13 * T4 + 1.43779465e+04 * invT) * + 0.0151279064490265; // species 35: A2 - species[35] = +6.89143506e-02 - 8.28644352e-05 * T + 3.53742927e-08 * T2 - - 5.14388244e-12 * T3; + result += + y[35] * + (+7.68262750e-01 + 3.44571753e-02 * T - 1.38107392e-05 * T2 + + 2.94785772e-09 * T3 - 2.57194122e-13 * T4 + 1.26883657e+04 * invT) * + 0.0078018942999360; // species 36: C5H10 - species[36] = +4.12429986e-02 - 3.68780994e-05 * T + 9.18465723e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[36] * + (+2.98580522e+00 + 2.06214993e-02 * T - 6.14634990e-06 * T2 + + 7.65388102e-10 * T3 + 0.00000000e+00 * T4 - 5.70112071e+03 * invT) * + 0.0142582162971412; // species 37: C5H11 - species[37] = +4.22834537e-02 - 3.71686200e-05 * T + 9.12374289e-09 * T2 + - 0.00000000e+00 * T3; + result += + y[37] * + (+3.88920629e+00 + 2.11417269e-02 * T - 6.19477000e-06 * T2 + + 7.60311908e-10 * T3 + 0.00000000e+00 * T4 + 3.43475468e+03 * invT) * + 0.0140561966743039; // species 38: A1C2H2 - species[38] = +4.72571459e-02 - 5.39729466e-05 * T + 2.20593533e-08 * T2 - - 3.09960332e-12 * T3; + result += + y[38] * + (+4.85935080e+00 + 2.36285729e-02 * T - 8.99549110e-06 * T2 + + 1.83827944e-09 * T3 - 1.54980166e-13 * T4 + 4.33198974e+04 * invT) * + 0.0096951834328706; // species 39: A1CH2 - species[39] = +4.80055340e-02 - 5.56886044e-05 * T + 2.31711407e-08 * T2 - - 3.30861654e-12 * T3; + result += + y[39] * + (+2.30049696e+00 + 2.40027670e-02 * T - 9.28143407e-06 * T2 + + 1.93092839e-09 * T3 - 1.65430827e-13 * T4 + 2.17498572e+04 * invT) * + 0.0109729735661067; // species 40: A1CHO - species[40] = +5.26231551e-02 - 6.35289924e-05 * T + 2.71920921e-08 * T2 - - 3.96122449e-12 * T3; + result += + y[40] * + (+8.73557560e-01 + 2.63115775e-02 * T - 1.05881654e-05 * T2 + + 2.26600767e-09 * T3 - 1.98061225e-13 * T4 - 7.23603865e+03 * invT) * + 0.0094229392031963; // species 41: A1CH3 - species[41] = +5.85301912e-02 - 6.95190138e-05 * T + 2.94654298e-08 * T2 - - 4.26723480e-12 * T3; + result += + y[41] * + (-2.01117220e+00 + 2.92650956e-02 * T - 1.15865023e-05 * T2 + + 2.45545248e-09 * T3 - 2.13361740e-13 * T4 + 3.99363395e+03 * invT) * + 0.0108529319195581; // species 42: C7H15 - species[42] = +6.49345162e-02 - 6.02682050e-05 * T + 1.55225443e-08 * T2 + - 0.00000000e+00 * T3; + result += + y[42] * + (+2.74721159e+00 + 3.24672581e-02 * T - 1.00447008e-05 * T2 + + 1.29354536e-09 * T3 + 0.00000000e+00 * T4 - 3.37018357e+03 * invT) * + 0.0100809500287307; // species 43: N-C7H16 - species[43] = +6.53078671e-02 - 5.89655248e-05 * T + 1.48118018e-08 * T2 + - 0.00000000e+00 * T3; - // species 44: A1C2H* - species[44] = +3.83812109e-02 - 4.37701462e-05 * T + 1.79148374e-08 * T2 - - 2.52140587e-12 * T3; + result += + y[43] * + (+4.14079241e+00 + 3.26539335e-02 * T - 9.82758747e-06 * T2 + + 1.23431681e-09 * T3 + 0.00000000e+00 * T4 - 2.72533890e+04 * invT) * + 0.0099795419390250; + // species 44: A1C2H* + result += + y[44] * + (+6.23812069e+00 + 1.91906054e-02 * T - 7.29502437e-06 * T2 + + 1.49290312e-09 * T3 - 1.26070293e-13 * T4 + 6.49528135e+04 * invT) * + 0.0098884581915988; // species 45: A2- - species[45] = +6.31264486e-02 - 7.61164762e-05 * T + 3.25362207e-08 * T2 - - 4.73370048e-12 * T3; + result += + y[45] * + (+2.22892303e+00 + 3.15632243e-02 * T - 1.26860794e-05 * T2 + + 2.71135172e-09 * T3 - 2.36685024e-13 * T4 + 4.78400840e+04 * invT) * + 0.0078637371624491; // species 46: A1C2H - species[46] = +4.40872933e-02 - 5.04107716e-05 * T + 2.07082568e-08 * T2 - - 2.92551563e-12 * T3; + result += + y[46] * + (+4.81520488e+00 + 2.20436466e-02 * T - 8.40179527e-06 * T2 + + 1.72568807e-09 * T3 - 1.46275782e-13 * T4 + 3.30271906e+04 * invT) * + 0.0097908670791885; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[47]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 47; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[47]; // temporary storage + amrex::Real x[47]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 47; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (28.014000 * YOW); + x[1] = y[1] / (14.027000 * YOW); + x[2] = y[2] / (14.027000 * YOW); + x[3] = y[3] / (15.999000 * YOW); + x[4] = y[4] / (2.016000 * YOW); + x[5] = y[5] / (1.008000 * YOW); + x[6] = y[6] / (17.007000 * YOW); + x[7] = y[7] / (18.015000 * YOW); + x[8] = y[8] / (31.998000 * YOW); + x[9] = y[9] / (33.006000 * YOW); + x[10] = y[10] / (13.019000 * YOW); + x[11] = y[11] / (28.010000 * YOW); + x[12] = y[12] / (29.018000 * YOW); + x[13] = y[13] / (30.026000 * YOW); + x[14] = y[14] / (15.035000 * YOW); + x[15] = y[15] / (44.009000 * YOW); + x[16] = y[16] / (16.043000 * YOW); + x[17] = y[17] / (27.046000 * YOW); + x[18] = y[18] / (28.054000 * YOW); + x[19] = y[19] / (29.062000 * YOW); + x[20] = y[20] / (25.030000 * YOW); + x[21] = y[21] / (41.029000 * YOW); + x[22] = y[22] / (26.038000 * YOW); + x[23] = y[23] / (39.057000 * YOW); + x[24] = y[24] / (41.073000 * YOW); + x[25] = y[25] / (43.089000 * YOW); + x[26] = y[26] / (30.070000 * YOW); + x[27] = y[27] / (40.065000 * YOW); + x[28] = y[28] / (40.065000 * YOW); + x[29] = y[29] / (78.114000 * YOW); + x[30] = y[30] / (77.106000 * YOW); + x[31] = y[31] / (65.095000 * YOW); + x[32] = y[32] / (42.081000 * YOW); + x[33] = y[33] / (56.108000 * YOW); + x[34] = y[34] / (66.103000 * YOW); + x[35] = y[35] / (128.174000 * YOW); + x[36] = y[36] / (70.135000 * YOW); + x[37] = y[37] / (71.143000 * YOW); + x[38] = y[38] / (103.144000 * YOW); + x[39] = y[39] / (91.133000 * YOW); + x[40] = y[40] / (106.124000 * YOW); + x[41] = y[41] / (92.141000 * YOW); + x[42] = y[42] / (99.197000 * YOW); + x[43] = y[43] / (100.205000 * YOW); + x[44] = y[44] / (101.128000 * YOW); + x[45] = y[45] / (127.166000 * YOW); + x[46] = y[46] / (102.136000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 47; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); + if (h < hmin) { + // Linear Extrapolation below tmin + CKCPBS(tmin, y, cp); + t = tmin - (hmin - h) / cp; + ierr = 1; + return; + } + if (h > hmax) { + // Linear Extrapolation above tmax + CKCPBS(tmax, y, cp); + t = tmax - (hmax - h) / cp; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + } + for (int i = 0; i < maxiter; ++i) { + CKHBMS(t1, y, h1); + CKCPBS(t1, y, cp); + dt = (h - h1) / cp; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// Compute P = rhoRT/W(x) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPX( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& P) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 28.014000; // N2 + XW += x[1] * 14.027000; // S-CH2 + XW += x[2] * 14.027000; // T-CH2 + XW += x[3] * 15.999000; // O + XW += x[4] * 2.016000; // H2 + XW += x[5] * 1.008000; // H + XW += x[6] * 17.007000; // OH + XW += x[7] * 18.015000; // H2O + XW += x[8] * 31.998000; // O2 + XW += x[9] * 33.006000; // HO2 + XW += x[10] * 13.019000; // CH + XW += x[11] * 28.010000; // CO + XW += x[12] * 29.018000; // HCO + XW += x[13] * 30.026000; // CH2O + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 16.043000; // CH4 + XW += x[17] * 27.046000; // C2H3 + XW += x[18] * 28.054000; // C2H4 + XW += x[19] * 29.062000; // C2H5 + XW += x[20] * 25.030000; // C2H + XW += x[21] * 41.029000; // HCCO + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 39.057000; // C3H3 + XW += x[24] * 41.073000; // A-C3H5 + XW += x[25] * 43.089000; // N-C3H7 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 40.065000; // P-C3H4 + XW += x[28] * 40.065000; // A-C3H4 + XW += x[29] * 78.114000; // A1 + XW += x[30] * 77.106000; // A1- + XW += x[31] * 65.095000; // C5H5 + XW += x[32] * 42.081000; // C3H6 + XW += x[33] * 56.108000; // C4H8 + XW += x[34] * 66.103000; // C5H6 + XW += x[35] * 128.174000; // A2 + XW += x[36] * 70.135000; // C5H10 + XW += x[37] * 71.143000; // C5H11 + XW += x[38] * 103.144000; // A1C2H2 + XW += x[39] * 91.133000; // A1CH2 + XW += x[40] * 106.124000; // A1CHO + XW += x[41] * 92.141000; // A1CH3 + XW += x[42] * 99.197000; // C7H15 + XW += x[43] * 100.205000; // N-C7H16 + XW += x[44] * 101.128000; // A1C2H* + XW += x[45] * 127.166000; // A2- + XW += x[46] * 102.136000; // A1C2H + P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(y) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPY( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& P) +{ + amrex::Real YOW = 0; // for computing mean MW + + for (int i = 0; i < 47; i++) { + YOW += y[i] * imw(i); + } + P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(c) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPC( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& P) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 28.014000; // N2 + W += c[1] * 14.027000; // S-CH2 + W += c[2] * 14.027000; // T-CH2 + W += c[3] * 15.999000; // O + W += c[4] * 2.016000; // H2 + W += c[5] * 1.008000; // H + W += c[6] * 17.007000; // OH + W += c[7] * 18.015000; // H2O + W += c[8] * 31.998000; // O2 + W += c[9] * 33.006000; // HO2 + W += c[10] * 13.019000; // CH + W += c[11] * 28.010000; // CO + W += c[12] * 29.018000; // HCO + W += c[13] * 30.026000; // CH2O + W += c[14] * 15.035000; // CH3 + W += c[15] * 44.009000; // CO2 + W += c[16] * 16.043000; // CH4 + W += c[17] * 27.046000; // C2H3 + W += c[18] * 28.054000; // C2H4 + W += c[19] * 29.062000; // C2H5 + W += c[20] * 25.030000; // C2H + W += c[21] * 41.029000; // HCCO + W += c[22] * 26.038000; // C2H2 + W += c[23] * 39.057000; // C3H3 + W += c[24] * 41.073000; // A-C3H5 + W += c[25] * 43.089000; // N-C3H7 + W += c[26] * 30.070000; // C2H6 + W += c[27] * 40.065000; // P-C3H4 + W += c[28] * 40.065000; // A-C3H4 + W += c[29] * 78.114000; // A1 + W += c[30] * 77.106000; // A1- + W += c[31] * 65.095000; // C5H5 + W += c[32] * 42.081000; // C3H6 + W += c[33] * 56.108000; // C4H8 + W += c[34] * 66.103000; // C5H6 + W += c[35] * 128.174000; // A2 + W += c[36] * 70.135000; // C5H10 + W += c[37] * 71.143000; // C5H11 + W += c[38] * 103.144000; // A1C2H2 + W += c[39] * 91.133000; // A1CH2 + W += c[40] * 106.124000; // A1CHO + W += c[41] * 92.141000; // A1CH3 + W += c[42] * 99.197000; // C7H15 + W += c[43] * 100.205000; // N-C7H16 + W += c[44] * 101.128000; // A1C2H* + W += c[45] * 127.166000; // A2- + W += c[46] * 102.136000; // A1C2H + + for (int id = 0; id < 47; ++id) { + sumC += c[id]; + } + P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W +} + +// Compute rho = PW(x)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOX( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& rho) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 28.014000; // N2 + XW += x[1] * 14.027000; // S-CH2 + XW += x[2] * 14.027000; // T-CH2 + XW += x[3] * 15.999000; // O + XW += x[4] * 2.016000; // H2 + XW += x[5] * 1.008000; // H + XW += x[6] * 17.007000; // OH + XW += x[7] * 18.015000; // H2O + XW += x[8] * 31.998000; // O2 + XW += x[9] * 33.006000; // HO2 + XW += x[10] * 13.019000; // CH + XW += x[11] * 28.010000; // CO + XW += x[12] * 29.018000; // HCO + XW += x[13] * 30.026000; // CH2O + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 16.043000; // CH4 + XW += x[17] * 27.046000; // C2H3 + XW += x[18] * 28.054000; // C2H4 + XW += x[19] * 29.062000; // C2H5 + XW += x[20] * 25.030000; // C2H + XW += x[21] * 41.029000; // HCCO + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 39.057000; // C3H3 + XW += x[24] * 41.073000; // A-C3H5 + XW += x[25] * 43.089000; // N-C3H7 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 40.065000; // P-C3H4 + XW += x[28] * 40.065000; // A-C3H4 + XW += x[29] * 78.114000; // A1 + XW += x[30] * 77.106000; // A1- + XW += x[31] * 65.095000; // C5H5 + XW += x[32] * 42.081000; // C3H6 + XW += x[33] * 56.108000; // C4H8 + XW += x[34] * 66.103000; // C5H6 + XW += x[35] * 128.174000; // A2 + XW += x[36] * 70.135000; // C5H10 + XW += x[37] * 71.143000; // C5H11 + XW += x[38] * 103.144000; // A1C2H2 + XW += x[39] * 91.133000; // A1CH2 + XW += x[40] * 106.124000; // A1CHO + XW += x[41] * 92.141000; // A1CH3 + XW += x[42] * 99.197000; // C7H15 + XW += x[43] * 100.205000; // N-C7H16 + XW += x[44] * 101.128000; // A1C2H* + XW += x[45] * 127.166000; // A2- + XW += x[46] * 102.136000; // A1C2H + rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) +} + +// Compute rho = P*W(y)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOY( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& rho) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 47; i++) { + YOW += y[i] * imw(i); + } + + rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) +} + +// Compute rho = P*W(c)/(R*T) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOC( + const amrex::Real P, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& rho) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 28.014000; // N2 + W += c[1] * 14.027000; // S-CH2 + W += c[2] * 14.027000; // T-CH2 + W += c[3] * 15.999000; // O + W += c[4] * 2.016000; // H2 + W += c[5] * 1.008000; // H + W += c[6] * 17.007000; // OH + W += c[7] * 18.015000; // H2O + W += c[8] * 31.998000; // O2 + W += c[9] * 33.006000; // HO2 + W += c[10] * 13.019000; // CH + W += c[11] * 28.010000; // CO + W += c[12] * 29.018000; // HCO + W += c[13] * 30.026000; // CH2O + W += c[14] * 15.035000; // CH3 + W += c[15] * 44.009000; // CO2 + W += c[16] * 16.043000; // CH4 + W += c[17] * 27.046000; // C2H3 + W += c[18] * 28.054000; // C2H4 + W += c[19] * 29.062000; // C2H5 + W += c[20] * 25.030000; // C2H + W += c[21] * 41.029000; // HCCO + W += c[22] * 26.038000; // C2H2 + W += c[23] * 39.057000; // C3H3 + W += c[24] * 41.073000; // A-C3H5 + W += c[25] * 43.089000; // N-C3H7 + W += c[26] * 30.070000; // C2H6 + W += c[27] * 40.065000; // P-C3H4 + W += c[28] * 40.065000; // A-C3H4 + W += c[29] * 78.114000; // A1 + W += c[30] * 77.106000; // A1- + W += c[31] * 65.095000; // C5H5 + W += c[32] * 42.081000; // C3H6 + W += c[33] * 56.108000; // C4H8 + W += c[34] * 66.103000; // C5H6 + W += c[35] * 128.174000; // A2 + W += c[36] * 70.135000; // C5H10 + W += c[37] * 71.143000; // C5H11 + W += c[38] * 103.144000; // A1C2H2 + W += c[39] * 91.133000; // A1CH2 + W += c[40] * 106.124000; // A1CHO + W += c[41] * 92.141000; // A1CH3 + W += c[42] * 99.197000; // C7H15 + W += c[43] * 100.205000; // N-C7H16 + W += c[44] * 101.128000; // A1C2H* + W += c[45] * 127.166000; // A2- + W += c[46] * 102.136000; // A1C2H + + for (int id = 0; id < 47; ++id) { + sumC += c[id]; + } + rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) +} + +// get molecular weight for all species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWT(amrex::Real wt[]) +{ + get_mw(wt); +} + +// given y[species]: mass fractions +// s mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWY(const amrex::Real y[], amrex::Real& wtm) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 47; i++) { + YOW += y[i] * imw(i); + } + + wtm = 1.0 / YOW; +} + +// given x[species]: mole fractions +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWX(const amrex::Real x[], amrex::Real& wtm) +{ + amrex::Real XW = 0; // see Eq 4 in CK Manual + XW += x[0] * 28.014000; // N2 + XW += x[1] * 14.027000; // S-CH2 + XW += x[2] * 14.027000; // T-CH2 + XW += x[3] * 15.999000; // O + XW += x[4] * 2.016000; // H2 + XW += x[5] * 1.008000; // H + XW += x[6] * 17.007000; // OH + XW += x[7] * 18.015000; // H2O + XW += x[8] * 31.998000; // O2 + XW += x[9] * 33.006000; // HO2 + XW += x[10] * 13.019000; // CH + XW += x[11] * 28.010000; // CO + XW += x[12] * 29.018000; // HCO + XW += x[13] * 30.026000; // CH2O + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 16.043000; // CH4 + XW += x[17] * 27.046000; // C2H3 + XW += x[18] * 28.054000; // C2H4 + XW += x[19] * 29.062000; // C2H5 + XW += x[20] * 25.030000; // C2H + XW += x[21] * 41.029000; // HCCO + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 39.057000; // C3H3 + XW += x[24] * 41.073000; // A-C3H5 + XW += x[25] * 43.089000; // N-C3H7 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 40.065000; // P-C3H4 + XW += x[28] * 40.065000; // A-C3H4 + XW += x[29] * 78.114000; // A1 + XW += x[30] * 77.106000; // A1- + XW += x[31] * 65.095000; // C5H5 + XW += x[32] * 42.081000; // C3H6 + XW += x[33] * 56.108000; // C4H8 + XW += x[34] * 66.103000; // C5H6 + XW += x[35] * 128.174000; // A2 + XW += x[36] * 70.135000; // C5H10 + XW += x[37] * 71.143000; // C5H11 + XW += x[38] * 103.144000; // A1C2H2 + XW += x[39] * 91.133000; // A1CH2 + XW += x[40] * 106.124000; // A1CHO + XW += x[41] * 92.141000; // A1CH3 + XW += x[42] * 99.197000; // C7H15 + XW += x[43] * 100.205000; // N-C7H16 + XW += x[44] * 101.128000; // A1C2H* + XW += x[45] * 127.166000; // A2- + XW += x[46] * 102.136000; // A1C2H + wtm = XW; +} + +// given c[species]: molar concentration +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWC(const amrex::Real c[], amrex::Real& wtm) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 28.014000; // N2 + W += c[1] * 14.027000; // S-CH2 + W += c[2] * 14.027000; // T-CH2 + W += c[3] * 15.999000; // O + W += c[4] * 2.016000; // H2 + W += c[5] * 1.008000; // H + W += c[6] * 17.007000; // OH + W += c[7] * 18.015000; // H2O + W += c[8] * 31.998000; // O2 + W += c[9] * 33.006000; // HO2 + W += c[10] * 13.019000; // CH + W += c[11] * 28.010000; // CO + W += c[12] * 29.018000; // HCO + W += c[13] * 30.026000; // CH2O + W += c[14] * 15.035000; // CH3 + W += c[15] * 44.009000; // CO2 + W += c[16] * 16.043000; // CH4 + W += c[17] * 27.046000; // C2H3 + W += c[18] * 28.054000; // C2H4 + W += c[19] * 29.062000; // C2H5 + W += c[20] * 25.030000; // C2H + W += c[21] * 41.029000; // HCCO + W += c[22] * 26.038000; // C2H2 + W += c[23] * 39.057000; // C3H3 + W += c[24] * 41.073000; // A-C3H5 + W += c[25] * 43.089000; // N-C3H7 + W += c[26] * 30.070000; // C2H6 + W += c[27] * 40.065000; // P-C3H4 + W += c[28] * 40.065000; // A-C3H4 + W += c[29] * 78.114000; // A1 + W += c[30] * 77.106000; // A1- + W += c[31] * 65.095000; // C5H5 + W += c[32] * 42.081000; // C3H6 + W += c[33] * 56.108000; // C4H8 + W += c[34] * 66.103000; // C5H6 + W += c[35] * 128.174000; // A2 + W += c[36] * 70.135000; // C5H10 + W += c[37] * 71.143000; // C5H11 + W += c[38] * 103.144000; // A1C2H2 + W += c[39] * 91.133000; // A1CH2 + W += c[40] * 106.124000; // A1CHO + W += c[41] * 92.141000; // A1CH3 + W += c[42] * 99.197000; // C7H15 + W += c[43] * 100.205000; // N-C7H16 + W += c[44] * 101.128000; // A1C2H* + W += c[45] * 127.166000; // A2- + W += c[46] * 102.136000; // A1C2H + + for (int id = 0; id < 47; ++id) { + sumC += c[id]; + } + // CK provides no guard against division by zero + wtm = W / sumC; +} + +// get Cp/R as a function of T +// for all species (Eq 19) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPOR(const amrex::Real T, amrex::Real cpor[]) +{ + cp_R(cpor, T); +} + +// get H/RT as a function of T +// for all species (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHORT(const amrex::Real T, amrex::Real hort[]) +{ + speciesEnthalpy(hort, T); +} + +// get S/R as a function of T +// for all species (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSOR(const amrex::Real T, amrex::Real sor[]) +{ + speciesEntropy(sor, T); +} + +// convert y[species] (mass fracs) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTX(const amrex::Real y[], amrex::Real x[]) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 47; i++) { + YOW += y[i] * imw(i); + } + + amrex::Real YOWINV = 1.0 / YOW; + + for (int i = 0; i < 47; i++) { + x[i] = y[i] * imw(i) * YOWINV; + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real c[]) +{ + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 47; i++) { + c[i] = y[i] * imw(i); + } + for (int i = 0; i < 47; i++) { + YOW += c[i]; + } + + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // Now compute conversion + + for (int i = 0; i < 47; i++) { + c[i] = PWORT * y[i] * imw(i); + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCR( + const amrex::Real rho, + amrex::Real /*T*/, + const amrex::Real y[], + amrex::Real c[]) +{ + + for (int i = 0; i < 47; i++) { + c[i] = rho * y[i] * imw(i); + } +} + +// convert x[species] (mole fracs) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTY(const amrex::Real x[], amrex::Real y[]) +{ + amrex::Real XW = 0; // See Eq 4, 9 in CK Manual + // Compute mean molecular wt first + XW += x[0] * 28.014000; // N2 + XW += x[1] * 14.027000; // S-CH2 + XW += x[2] * 14.027000; // T-CH2 + XW += x[3] * 15.999000; // O + XW += x[4] * 2.016000; // H2 + XW += x[5] * 1.008000; // H + XW += x[6] * 17.007000; // OH + XW += x[7] * 18.015000; // H2O + XW += x[8] * 31.998000; // O2 + XW += x[9] * 33.006000; // HO2 + XW += x[10] * 13.019000; // CH + XW += x[11] * 28.010000; // CO + XW += x[12] * 29.018000; // HCO + XW += x[13] * 30.026000; // CH2O + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 16.043000; // CH4 + XW += x[17] * 27.046000; // C2H3 + XW += x[18] * 28.054000; // C2H4 + XW += x[19] * 29.062000; // C2H5 + XW += x[20] * 25.030000; // C2H + XW += x[21] * 41.029000; // HCCO + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 39.057000; // C3H3 + XW += x[24] * 41.073000; // A-C3H5 + XW += x[25] * 43.089000; // N-C3H7 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 40.065000; // P-C3H4 + XW += x[28] * 40.065000; // A-C3H4 + XW += x[29] * 78.114000; // A1 + XW += x[30] * 77.106000; // A1- + XW += x[31] * 65.095000; // C5H5 + XW += x[32] * 42.081000; // C3H6 + XW += x[33] * 56.108000; // C4H8 + XW += x[34] * 66.103000; // C5H6 + XW += x[35] * 128.174000; // A2 + XW += x[36] * 70.135000; // C5H10 + XW += x[37] * 71.143000; // C5H11 + XW += x[38] * 103.144000; // A1C2H2 + XW += x[39] * 91.133000; // A1CH2 + XW += x[40] * 106.124000; // A1CHO + XW += x[41] * 92.141000; // A1CH3 + XW += x[42] * 99.197000; // C7H15 + XW += x[43] * 100.205000; // N-C7H16 + XW += x[44] * 101.128000; // A1C2H* + XW += x[45] * 127.166000; // A2- + XW += x[46] * 102.136000; // A1C2H + // Now compute conversion + amrex::Real XWinv = 1.0 / XW; + y[0] = x[0] * 28.014000 * XWinv; + y[1] = x[1] * 14.027000 * XWinv; + y[2] = x[2] * 14.027000 * XWinv; + y[3] = x[3] * 15.999000 * XWinv; + y[4] = x[4] * 2.016000 * XWinv; + y[5] = x[5] * 1.008000 * XWinv; + y[6] = x[6] * 17.007000 * XWinv; + y[7] = x[7] * 18.015000 * XWinv; + y[8] = x[8] * 31.998000 * XWinv; + y[9] = x[9] * 33.006000 * XWinv; + y[10] = x[10] * 13.019000 * XWinv; + y[11] = x[11] * 28.010000 * XWinv; + y[12] = x[12] * 29.018000 * XWinv; + y[13] = x[13] * 30.026000 * XWinv; + y[14] = x[14] * 15.035000 * XWinv; + y[15] = x[15] * 44.009000 * XWinv; + y[16] = x[16] * 16.043000 * XWinv; + y[17] = x[17] * 27.046000 * XWinv; + y[18] = x[18] * 28.054000 * XWinv; + y[19] = x[19] * 29.062000 * XWinv; + y[20] = x[20] * 25.030000 * XWinv; + y[21] = x[21] * 41.029000 * XWinv; + y[22] = x[22] * 26.038000 * XWinv; + y[23] = x[23] * 39.057000 * XWinv; + y[24] = x[24] * 41.073000 * XWinv; + y[25] = x[25] * 43.089000 * XWinv; + y[26] = x[26] * 30.070000 * XWinv; + y[27] = x[27] * 40.065000 * XWinv; + y[28] = x[28] * 40.065000 * XWinv; + y[29] = x[29] * 78.114000 * XWinv; + y[30] = x[30] * 77.106000 * XWinv; + y[31] = x[31] * 65.095000 * XWinv; + y[32] = x[32] * 42.081000 * XWinv; + y[33] = x[33] * 56.108000 * XWinv; + y[34] = x[34] * 66.103000 * XWinv; + y[35] = x[35] * 128.174000 * XWinv; + y[36] = x[36] * 70.135000 * XWinv; + y[37] = x[37] * 71.143000 * XWinv; + y[38] = x[38] * 103.144000 * XWinv; + y[39] = x[39] * 91.133000 * XWinv; + y[40] = x[40] * 106.124000 * XWinv; + y[41] = x[41] * 92.141000 * XWinv; + y[42] = x[42] * 99.197000 * XWinv; + y[43] = x[43] * 100.205000 * XWinv; + y[44] = x[44] * 101.128000 * XWinv; + y[45] = x[45] * 127.166000 * XWinv; + y[46] = x[46] * 102.136000 * XWinv; +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT + + // Compute conversion, see Eq 10 + for (int id = 0; id < 47; ++id) { + c[id] = x[id] * PORT; + } +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCR( + const amrex::Real rho, + const amrex::Real /*T*/, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 28.014000; // N2 + XW += x[1] * 14.027000; // S-CH2 + XW += x[2] * 14.027000; // T-CH2 + XW += x[3] * 15.999000; // O + XW += x[4] * 2.016000; // H2 + XW += x[5] * 1.008000; // H + XW += x[6] * 17.007000; // OH + XW += x[7] * 18.015000; // H2O + XW += x[8] * 31.998000; // O2 + XW += x[9] * 33.006000; // HO2 + XW += x[10] * 13.019000; // CH + XW += x[11] * 28.010000; // CO + XW += x[12] * 29.018000; // HCO + XW += x[13] * 30.026000; // CH2O + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 16.043000; // CH4 + XW += x[17] * 27.046000; // C2H3 + XW += x[18] * 28.054000; // C2H4 + XW += x[19] * 29.062000; // C2H5 + XW += x[20] * 25.030000; // C2H + XW += x[21] * 41.029000; // HCCO + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 39.057000; // C3H3 + XW += x[24] * 41.073000; // A-C3H5 + XW += x[25] * 43.089000; // N-C3H7 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 40.065000; // P-C3H4 + XW += x[28] * 40.065000; // A-C3H4 + XW += x[29] * 78.114000; // A1 + XW += x[30] * 77.106000; // A1- + XW += x[31] * 65.095000; // C5H5 + XW += x[32] * 42.081000; // C3H6 + XW += x[33] * 56.108000; // C4H8 + XW += x[34] * 66.103000; // C5H6 + XW += x[35] * 128.174000; // A2 + XW += x[36] * 70.135000; // C5H10 + XW += x[37] * 71.143000; // C5H11 + XW += x[38] * 103.144000; // A1C2H2 + XW += x[39] * 91.133000; // A1CH2 + XW += x[40] * 106.124000; // A1CHO + XW += x[41] * 92.141000; // A1CH3 + XW += x[42] * 99.197000; // C7H15 + XW += x[43] * 100.205000; // N-C7H16 + XW += x[44] * 101.128000; // A1C2H* + XW += x[45] * 127.166000; // A2- + XW += x[46] * 102.136000; // A1C2H + ROW = rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 47; ++id) { + c[id] = x[id] * ROW; + } +} + +// convert c[species] (molar conc) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTX(const amrex::Real c[], amrex::Real x[]) +{ + amrex::Real sumC = 0; + + // compute sum of c + for (int id = 0; id < 47; ++id) { + sumC += c[id]; + } + + // See Eq 13 + amrex::Real sumCinv = 1.0 / sumC; + for (int id = 0; id < 47; ++id) { + x[id] = c[id] * sumCinv; + } +} + +// convert c[species] (molar conc) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTY(const amrex::Real c[], amrex::Real y[]) +{ + amrex::Real CW = 0; // See Eq 12 in CK Manual + // compute denominator in eq 12 first + CW += c[0] * 28.014000; // N2 + CW += c[1] * 14.027000; // S-CH2 + CW += c[2] * 14.027000; // T-CH2 + CW += c[3] * 15.999000; // O + CW += c[4] * 2.016000; // H2 + CW += c[5] * 1.008000; // H + CW += c[6] * 17.007000; // OH + CW += c[7] * 18.015000; // H2O + CW += c[8] * 31.998000; // O2 + CW += c[9] * 33.006000; // HO2 + CW += c[10] * 13.019000; // CH + CW += c[11] * 28.010000; // CO + CW += c[12] * 29.018000; // HCO + CW += c[13] * 30.026000; // CH2O + CW += c[14] * 15.035000; // CH3 + CW += c[15] * 44.009000; // CO2 + CW += c[16] * 16.043000; // CH4 + CW += c[17] * 27.046000; // C2H3 + CW += c[18] * 28.054000; // C2H4 + CW += c[19] * 29.062000; // C2H5 + CW += c[20] * 25.030000; // C2H + CW += c[21] * 41.029000; // HCCO + CW += c[22] * 26.038000; // C2H2 + CW += c[23] * 39.057000; // C3H3 + CW += c[24] * 41.073000; // A-C3H5 + CW += c[25] * 43.089000; // N-C3H7 + CW += c[26] * 30.070000; // C2H6 + CW += c[27] * 40.065000; // P-C3H4 + CW += c[28] * 40.065000; // A-C3H4 + CW += c[29] * 78.114000; // A1 + CW += c[30] * 77.106000; // A1- + CW += c[31] * 65.095000; // C5H5 + CW += c[32] * 42.081000; // C3H6 + CW += c[33] * 56.108000; // C4H8 + CW += c[34] * 66.103000; // C5H6 + CW += c[35] * 128.174000; // A2 + CW += c[36] * 70.135000; // C5H10 + CW += c[37] * 71.143000; // C5H11 + CW += c[38] * 103.144000; // A1C2H2 + CW += c[39] * 91.133000; // A1CH2 + CW += c[40] * 106.124000; // A1CHO + CW += c[41] * 92.141000; // A1CH3 + CW += c[42] * 99.197000; // C7H15 + CW += c[43] * 100.205000; // N-C7H16 + CW += c[44] * 101.128000; // A1C2H* + CW += c[45] * 127.166000; // A2- + CW += c[46] * 102.136000; // A1C2H + // Now compute conversion + amrex::Real CWinv = 1.0 / CW; + y[0] = c[0] * 28.014000 * CWinv; + y[1] = c[1] * 14.027000 * CWinv; + y[2] = c[2] * 14.027000 * CWinv; + y[3] = c[3] * 15.999000 * CWinv; + y[4] = c[4] * 2.016000 * CWinv; + y[5] = c[5] * 1.008000 * CWinv; + y[6] = c[6] * 17.007000 * CWinv; + y[7] = c[7] * 18.015000 * CWinv; + y[8] = c[8] * 31.998000 * CWinv; + y[9] = c[9] * 33.006000 * CWinv; + y[10] = c[10] * 13.019000 * CWinv; + y[11] = c[11] * 28.010000 * CWinv; + y[12] = c[12] * 29.018000 * CWinv; + y[13] = c[13] * 30.026000 * CWinv; + y[14] = c[14] * 15.035000 * CWinv; + y[15] = c[15] * 44.009000 * CWinv; + y[16] = c[16] * 16.043000 * CWinv; + y[17] = c[17] * 27.046000 * CWinv; + y[18] = c[18] * 28.054000 * CWinv; + y[19] = c[19] * 29.062000 * CWinv; + y[20] = c[20] * 25.030000 * CWinv; + y[21] = c[21] * 41.029000 * CWinv; + y[22] = c[22] * 26.038000 * CWinv; + y[23] = c[23] * 39.057000 * CWinv; + y[24] = c[24] * 41.073000 * CWinv; + y[25] = c[25] * 43.089000 * CWinv; + y[26] = c[26] * 30.070000 * CWinv; + y[27] = c[27] * 40.065000 * CWinv; + y[28] = c[28] * 40.065000 * CWinv; + y[29] = c[29] * 78.114000 * CWinv; + y[30] = c[30] * 77.106000 * CWinv; + y[31] = c[31] * 65.095000 * CWinv; + y[32] = c[32] * 42.081000 * CWinv; + y[33] = c[33] * 56.108000 * CWinv; + y[34] = c[34] * 66.103000 * CWinv; + y[35] = c[35] * 128.174000 * CWinv; + y[36] = c[36] * 70.135000 * CWinv; + y[37] = c[37] * 71.143000 * CWinv; + y[38] = c[38] * 103.144000 * CWinv; + y[39] = c[39] * 91.133000 * CWinv; + y[40] = c[40] * 106.124000 * CWinv; + y[41] = c[41] * 92.141000 * CWinv; + y[42] = c[42] * 99.197000 * CWinv; + y[43] = c[43] * 100.205000 * CWinv; + y[44] = c[44] * 101.128000 * CWinv; + y[45] = c[45] * 127.166000 * CWinv; + y[46] = c[46] * 102.136000 * CWinv; +} + +// get specific heat at constant volume as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVML(const amrex::Real T, amrex::Real cvml[]) +{ + cv_R(cvml, T); + + // convert to chemkin units + for (int id = 0; id < 47; ++id) { + cvml[id] *= 8.31446261815324e+07; + } +} + +// get specific heat at constant pressure as a +// function of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPML(const amrex::Real T, amrex::Real cpml[]) +{ + cp_R(cpml, T); + + // convert to chemkin units + for (int id = 0; id < 47; ++id) { + cpml[id] *= 8.31446261815324e+07; + } +} + +// get internal energy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUML(const amrex::Real T, amrex::Real uml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); + + // convert to chemkin units + for (int id = 0; id < 47; ++id) { + uml[id] *= RT; + } +} + +// get enthalpy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHML(const amrex::Real T, amrex::Real hml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesEnthalpy(hml, T); + + // convert to chemkin units + for (int id = 0; id < 47; ++id) { + hml[id] *= RT; + } +} + +// Returns the standard-state entropies in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSML(const amrex::Real T, amrex::Real sml[]) +{ + speciesEntropy(sml, T); + + // convert to chemkin units + for (int id = 0; id < 47; ++id) { + sml[id] *= 8.31446261815324e+07; + } +} + +// Returns the specific heats at constant volume +// in mass units (Eq. 29) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVMS(const amrex::Real T, amrex::Real cvms[]) +{ + cv_R(cvms, T); + // multiply by R/molecularweight + cvms[0] *= 2.967966951578939e+06; // N2 + cvms[1] *= 5.927470320206203e+06; // S-CH2 + cvms[2] *= 5.927470320206203e+06; // T-CH2 + cvms[3] *= 5.196863940342046e+06; // O + cvms[4] *= 4.124237409798234e+07; // H2 + cvms[5] *= 8.248474819596468e+07; // H + cvms[6] *= 4.888847308845322e+06; // OH + cvms[7] *= 4.615299815794193e+06; // H2O + cvms[8] *= 2.598431970171023e+06; // O2 + cvms[9] *= 2.519076112874398e+06; // HO2 + cvms[10] *= 6.386406496776436e+06; // CH + cvms[11] *= 2.968390795484913e+06; // CO + cvms[12] *= 2.865277627042952e+06; // HCO + cvms[13] *= 2.769087663409458e+06; // CH2O + cvms[14] *= 5.530071578419182e+06; // CH3 + cvms[15] *= 1.889264154639560e+06; // CO2 + cvms[16] *= 5.182610869633635e+06; // CH4 + cvms[17] *= 3.074193085170909e+06; // C2H3 + cvms[18] *= 2.963735160103101e+06; // C2H4 + cvms[19] *= 2.860939583701480e+06; // C2H5 + cvms[20] *= 3.321798888594982e+06; // C2H + cvms[21] *= 2.026484344769124e+06; // HCCO + cvms[22] *= 3.193203248388218e+06; // C2H2 + cvms[23] *= 2.128802165592145e+06; // C3H3 + cvms[24] *= 2.024313446340233e+06; // A-C3H5 + cvms[25] *= 1.929602130045543e+06; // N-C3H7 + cvms[26] *= 2.765035789209591e+06; // C2H6 + cvms[27] *= 2.075243384039246e+06; // P-C3H4 + cvms[28] *= 2.075243384039246e+06; // A-C3H4 + cvms[29] *= 1.064401082796072e+06; // A1 + cvms[30] *= 1.078315905137504e+06; // A1- + cvms[31] *= 1.277281299355287e+06; // C5H5 + cvms[32] *= 1.975823440068734e+06; // C3H6 + cvms[33] *= 1.481867580051551e+06; // C4H8 + cvms[34] *= 1.257804126613503e+06; // C5H6 + cvms[35] *= 6.486855850760093e+05; // A2 + cvms[36] *= 1.185494064041241e+06; // C5H10 + cvms[37] *= 1.168697218019094e+06; // C5H11 + cvms[38] *= 8.061024022874079e+05; // A1C2H2 + cvms[39] *= 9.123437852537764e+05; // A1CH2 + cvms[40] *= 7.834667575810599e+05; // A1CHO + cvms[41] *= 9.023629674252765e+05; // A1CH3 + cvms[42] *= 8.381768216935230e+05; // C7H15 + cvms[43] *= 8.297452839831585e+05; // N-C7H16 + cvms[44] *= 8.221721598521912e+05; // A1C2H* + cvms[45] *= 6.538274867616533e+05; // A2- + cvms[46] *= 8.140579832922026e+05; // A1C2H +} + +// Returns the specific heats at constant pressure +// in mass units (Eq. 26) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPMS(const amrex::Real T, amrex::Real cpms[]) +{ + cp_R(cpms, T); + // multiply by R/molecularweight + cpms[0] *= 2.967966951578939e+06; // N2 + cpms[1] *= 5.927470320206203e+06; // S-CH2 + cpms[2] *= 5.927470320206203e+06; // T-CH2 + cpms[3] *= 5.196863940342046e+06; // O + cpms[4] *= 4.124237409798234e+07; // H2 + cpms[5] *= 8.248474819596468e+07; // H + cpms[6] *= 4.888847308845322e+06; // OH + cpms[7] *= 4.615299815794193e+06; // H2O + cpms[8] *= 2.598431970171023e+06; // O2 + cpms[9] *= 2.519076112874398e+06; // HO2 + cpms[10] *= 6.386406496776436e+06; // CH + cpms[11] *= 2.968390795484913e+06; // CO + cpms[12] *= 2.865277627042952e+06; // HCO + cpms[13] *= 2.769087663409458e+06; // CH2O + cpms[14] *= 5.530071578419182e+06; // CH3 + cpms[15] *= 1.889264154639560e+06; // CO2 + cpms[16] *= 5.182610869633635e+06; // CH4 + cpms[17] *= 3.074193085170909e+06; // C2H3 + cpms[18] *= 2.963735160103101e+06; // C2H4 + cpms[19] *= 2.860939583701480e+06; // C2H5 + cpms[20] *= 3.321798888594982e+06; // C2H + cpms[21] *= 2.026484344769124e+06; // HCCO + cpms[22] *= 3.193203248388218e+06; // C2H2 + cpms[23] *= 2.128802165592145e+06; // C3H3 + cpms[24] *= 2.024313446340233e+06; // A-C3H5 + cpms[25] *= 1.929602130045543e+06; // N-C3H7 + cpms[26] *= 2.765035789209591e+06; // C2H6 + cpms[27] *= 2.075243384039246e+06; // P-C3H4 + cpms[28] *= 2.075243384039246e+06; // A-C3H4 + cpms[29] *= 1.064401082796072e+06; // A1 + cpms[30] *= 1.078315905137504e+06; // A1- + cpms[31] *= 1.277281299355287e+06; // C5H5 + cpms[32] *= 1.975823440068734e+06; // C3H6 + cpms[33] *= 1.481867580051551e+06; // C4H8 + cpms[34] *= 1.257804126613503e+06; // C5H6 + cpms[35] *= 6.486855850760093e+05; // A2 + cpms[36] *= 1.185494064041241e+06; // C5H10 + cpms[37] *= 1.168697218019094e+06; // C5H11 + cpms[38] *= 8.061024022874079e+05; // A1C2H2 + cpms[39] *= 9.123437852537764e+05; // A1CH2 + cpms[40] *= 7.834667575810599e+05; // A1CHO + cpms[41] *= 9.023629674252765e+05; // A1CH3 + cpms[42] *= 8.381768216935230e+05; // C7H15 + cpms[43] *= 8.297452839831585e+05; // N-C7H16 + cpms[44] *= 8.221721598521912e+05; // A1C2H* + cpms[45] *= 6.538274867616533e+05; // A2- + cpms[46] *= 8.140579832922026e+05; // A1C2H +} + +// Returns internal energy in mass units (Eq 30.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUMS(const amrex::Real T, amrex::Real ums[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesInternalEnergy(ums, T); + + for (int i = 0; i < 47; i++) { + ums[i] *= RT * imw(i); + } +} + +// Returns enthalpy in mass units (Eq 27.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHMS(const amrex::Real T, amrex::Real hms[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesEnthalpy(hms, T); + + for (int i = 0; i < 47; i++) { + hms[i] *= RT * imw(i); + } +} + +// Returns the entropies in mass units (Eq 28.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSMS(const amrex::Real T, amrex::Real sms[]) +{ + speciesEntropy(sms, T); + // multiply by R/molecularweight + sms[0] *= 2.967966951578939e+06; // N2 + sms[1] *= 5.927470320206203e+06; // S-CH2 + sms[2] *= 5.927470320206203e+06; // T-CH2 + sms[3] *= 5.196863940342046e+06; // O + sms[4] *= 4.124237409798234e+07; // H2 + sms[5] *= 8.248474819596468e+07; // H + sms[6] *= 4.888847308845322e+06; // OH + sms[7] *= 4.615299815794193e+06; // H2O + sms[8] *= 2.598431970171023e+06; // O2 + sms[9] *= 2.519076112874398e+06; // HO2 + sms[10] *= 6.386406496776436e+06; // CH + sms[11] *= 2.968390795484913e+06; // CO + sms[12] *= 2.865277627042952e+06; // HCO + sms[13] *= 2.769087663409458e+06; // CH2O + sms[14] *= 5.530071578419182e+06; // CH3 + sms[15] *= 1.889264154639560e+06; // CO2 + sms[16] *= 5.182610869633635e+06; // CH4 + sms[17] *= 3.074193085170909e+06; // C2H3 + sms[18] *= 2.963735160103101e+06; // C2H4 + sms[19] *= 2.860939583701480e+06; // C2H5 + sms[20] *= 3.321798888594982e+06; // C2H + sms[21] *= 2.026484344769124e+06; // HCCO + sms[22] *= 3.193203248388218e+06; // C2H2 + sms[23] *= 2.128802165592145e+06; // C3H3 + sms[24] *= 2.024313446340233e+06; // A-C3H5 + sms[25] *= 1.929602130045543e+06; // N-C3H7 + sms[26] *= 2.765035789209591e+06; // C2H6 + sms[27] *= 2.075243384039246e+06; // P-C3H4 + sms[28] *= 2.075243384039246e+06; // A-C3H4 + sms[29] *= 1.064401082796072e+06; // A1 + sms[30] *= 1.078315905137504e+06; // A1- + sms[31] *= 1.277281299355287e+06; // C5H5 + sms[32] *= 1.975823440068734e+06; // C3H6 + sms[33] *= 1.481867580051551e+06; // C4H8 + sms[34] *= 1.257804126613503e+06; // C5H6 + sms[35] *= 6.486855850760093e+05; // A2 + sms[36] *= 1.185494064041241e+06; // C5H10 + sms[37] *= 1.168697218019094e+06; // C5H11 + sms[38] *= 8.061024022874079e+05; // A1C2H2 + sms[39] *= 9.123437852537764e+05; // A1CH2 + sms[40] *= 7.834667575810599e+05; // A1CHO + sms[41] *= 9.023629674252765e+05; // A1CH3 + sms[42] *= 8.381768216935230e+05; // C7H15 + sms[43] *= 8.297452839831585e+05; // N-C7H16 + sms[44] *= 8.221721598521912e+05; // A1C2H* + sms[45] *= 6.538274867616533e+05; // A2- + sms[46] *= 8.140579832922026e+05; // A1C2H +} + +// GPU version of productionRate: no more use of thermo namespace vectors +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +comp_qfqr( + amrex::Real* qf, + amrex::Real* qr, + const amrex::Real* sc, + const amrex::Real* /*sc_qss*/, + const amrex::Real T, + const amrex::Real invT, + const amrex::Real logT) +{ + + // reaction 6: H + O2 (+M) => HO2 (+M) + qf[0] = sc[5] * sc[8]; + qr[0] = 0.0; + + // reaction 29: H2O + S-CH2 (+M) => CH2O + H2 (+M) + qf[1] = sc[1] * sc[7]; + qr[1] = 0.0; + + // reaction 35: CH3 + OH (+M) => CH2O + H2 (+M) + qf[2] = sc[6] * sc[14]; + qr[2] = 0.0; + + // reaction 51: CO + O (+M) => CO2 (+M) + qf[3] = sc[3] * sc[11]; + qr[3] = 0.0; + + // reaction 75: C2H2 + H (+M) <=> C2H3 (+M) + qf[4] = sc[5] * sc[22]; + qr[4] = sc[17]; + + // reaction 83: C2H3 + H (+M) => C2H4 (+M) + qf[5] = sc[5] * sc[17]; + qr[5] = 0.0; + + // reaction 93: C2H4 + H (+M) <=> C2H5 (+M) + qf[6] = sc[5] * sc[18]; + qr[6] = sc[19]; + + // reaction 101: C2H4 + CH3 (+M) <=> N-C3H7 (+M) + qf[7] = sc[14] * sc[18]; + qr[7] = sc[25]; + + // reaction 102: C2H5 + H (+M) <=> C2H6 (+M) + qf[8] = sc[5] * sc[19]; + qr[8] = sc[26]; + + // reaction 108: C2H6 (+M) <=> 2 CH3 (+M) + qf[9] = sc[26]; + qr[9] = (sc[14] * sc[14]); + + // reaction 113: HCCO (+M) => CH + CO (+M) + qf[10] = sc[21]; + qr[10] = 0.0; + + // reaction 149: C3H6 + H (+M) <=> N-C3H7 (+M) + qf[11] = sc[5] * sc[32]; + qr[11] = sc[25]; + + // reaction 32: CH3 + H (+M) <=> CH4 (+M) + qf[12] = sc[5] * sc[14]; + qr[12] = sc[16]; + + // reaction 2: H + O + M => OH + M + qf[13] = sc[3] * sc[5]; + qr[13] = 0.0; + + // reaction 3: H + OH + M => H2O + M + qf[14] = sc[5] * sc[6]; + qr[14] = 0.0; + + // reaction 60: HCO + M <=> CO + H + M + qf[15] = sc[12]; + qr[15] = sc[5] * sc[11]; + + // reaction 61: HCO + H2O <=> CO + H + H2O + qf[16] = sc[7] * sc[12]; + qr[16] = sc[5] * sc[7] * sc[11]; + + // reaction 0: N2 + S-CH2 <=> N2 + T-CH2 + qf[17] = sc[0] * sc[1]; + qr[17] = sc[0] * sc[2]; + + // reaction 1: H2 + O <=> H + OH + qf[18] = sc[3] * sc[4]; + qr[18] = sc[5] * sc[6]; + + // reaction 4: H2 + OH <=> H + H2O + qf[19] = sc[4] * sc[6]; + qr[19] = sc[5] * sc[7]; + + // reaction 5: 2 OH <=> H2O + O + qf[20] = (sc[6] * sc[6]); + qr[20] = sc[3] * sc[7]; + + // reaction 7: H + O2 <=> O + OH + qf[21] = sc[5] * sc[8]; + qr[21] = sc[3] * sc[6]; + + // reaction 8: H + HO2 => H2 + O2 + qf[22] = sc[5] * sc[9]; + qr[22] = 0.0; + + // reaction 9: H + HO2 => H2O + O + qf[23] = sc[5] * sc[9]; + qr[23] = 0.0; + + // reaction 10: H + HO2 => 2 OH + qf[24] = sc[5] * sc[9]; + qr[24] = 0.0; + + // reaction 11: HO2 + O => O2 + OH + qf[25] = sc[3] * sc[9]; + qr[25] = 0.0; + + // reaction 12: HO2 + OH => H2O + O2 + qf[26] = sc[6] * sc[9]; + qr[26] = 0.0; + + // reaction 13: HO2 + OH => H2O + O2 + qf[27] = sc[6] * sc[9]; + qr[27] = 0.0; + + // reaction 14: CH + O => CO + H + qf[28] = sc[3] * sc[10]; + qr[28] = 0.0; + + // reaction 15: CH + OH => H + HCO + qf[29] = sc[6] * sc[10]; + qr[29] = 0.0; + + // reaction 16: CH + H2 <=> H + T-CH2 + qf[30] = sc[4] * sc[10]; + qr[30] = sc[2] * sc[5]; + + // reaction 17: CH + H2O => CH2O + H + qf[31] = sc[7] * sc[10]; + qr[31] = 0.0; + + // reaction 18: CH + O2 => HCO + O + qf[32] = sc[8] * sc[10]; + qr[32] = 0.0; + + // reaction 19: O + T-CH2 => H + HCO + qf[33] = sc[2] * sc[3]; + qr[33] = 0.0; + + // reaction 20: OH + T-CH2 => CH2O + H + qf[34] = sc[2] * sc[6]; + qr[34] = 0.0; + + // reaction 21: OH + T-CH2 <=> CH + H2O + qf[35] = sc[2] * sc[6]; + qr[35] = sc[7] * sc[10]; + + // reaction 22: H2 + T-CH2 <=> CH3 + H + qf[36] = sc[2] * sc[4]; + qr[36] = sc[5] * sc[14]; + + // reaction 23: O2 + T-CH2 => CO2 + 2 H + qf[37] = sc[2] * sc[8]; + qr[37] = 0.0; + + // reaction 24: O2 + T-CH2 => CH2O + O + qf[38] = sc[2] * sc[8]; + qr[38] = 0.0; + + // reaction 25: O2 + T-CH2 => CO + H + OH + qf[39] = sc[2] * sc[8]; + qr[39] = 0.0; + + // reaction 26: H2 + S-CH2 <=> CH3 + H + qf[40] = sc[1] * sc[4]; + qr[40] = sc[5] * sc[14]; + + // reaction 27: O2 + S-CH2 => CO + H + OH + qf[41] = sc[1] * sc[8]; + qr[41] = 0.0; + + // reaction 28: O2 + S-CH2 => CO + H2O + qf[42] = sc[1] * sc[8]; + qr[42] = 0.0; + + // reaction 30: H2O + S-CH2 <=> H2O + T-CH2 + qf[43] = sc[1] * sc[7]; + qr[43] = sc[2] * sc[7]; + + // reaction 31: H2O + S-CH2 => CH2O + H2 + qf[44] = sc[1] * sc[7]; + qr[44] = 0.0; + + // reaction 33: CH3 + O => CH2O + H + qf[45] = sc[3] * sc[14]; + qr[45] = 0.0; + + // reaction 34: CH3 + O => CO + H + H2 + qf[46] = sc[3] * sc[14]; + qr[46] = 0.0; + + // reaction 36: CH3 + OH <=> H2O + T-CH2 + qf[47] = sc[6] * sc[14]; + qr[47] = sc[2] * sc[7]; + + // reaction 37: CH3 + OH <=> H2O + S-CH2 + qf[48] = sc[6] * sc[14]; + qr[48] = sc[1] * sc[7]; + + // reaction 38: CH3 + O2 => CH2O + H + O + qf[49] = sc[8] * sc[14]; + qr[49] = 0.0; + + // reaction 39: CH3 + O2 => CH2O + OH + qf[50] = sc[8] * sc[14]; + qr[50] = 0.0; + + // reaction 40: CH3 + HO2 => CH2O + H + OH + qf[51] = sc[9] * sc[14]; + qr[51] = 0.0; + + // reaction 41: CH3 + HO2 => CH4 + O2 + qf[52] = sc[9] * sc[14]; + qr[52] = 0.0; + + // reaction 42: CH + CH3 => C2H3 + H + qf[53] = sc[10] * sc[14]; + qr[53] = 0.0; + + // reaction 43: CH3 + T-CH2 => C2H4 + H + qf[54] = sc[2] * sc[14]; + qr[54] = 0.0; + + // reaction 44: 2 CH3 <=> C2H5 + H + qf[55] = (sc[14] * sc[14]); + qr[55] = sc[5] * sc[19]; + + // reaction 45: 2 CH3 => CH4 + S-CH2 + qf[56] = (sc[14] * sc[14]); + qr[56] = 0.0; + + // reaction 46: CH4 + H <=> CH3 + H2 + qf[57] = sc[5] * sc[16]; + qr[57] = sc[4] * sc[14]; + + // reaction 47: CH4 + O <=> CH3 + OH + qf[58] = sc[3] * sc[16]; + qr[58] = sc[6] * sc[14]; + + // reaction 48: CH4 + OH <=> CH3 + H2O + qf[59] = sc[6] * sc[16]; + qr[59] = sc[7] * sc[14]; + + // reaction 49: CH + CH4 => C2H4 + H + qf[60] = sc[10] * sc[16]; + qr[60] = 0.0; + + // reaction 50: CH4 + T-CH2 <=> 2 CH3 + qf[61] = sc[2] * sc[16]; + qr[61] = (sc[14] * sc[14]); + + // reaction 52: CO + OH <=> CO2 + H + qf[62] = sc[6] * sc[11]; + qr[62] = sc[5] * sc[15]; + + // reaction 53: CO + OH <=> CO2 + H + qf[63] = sc[6] * sc[11]; + qr[63] = sc[5] * sc[15]; + + // reaction 54: CO + HO2 => CO2 + OH + qf[64] = sc[9] * sc[11]; + qr[64] = 0.0; + + // reaction 55: CO + S-CH2 <=> CO + T-CH2 + qf[65] = sc[1] * sc[11]; + qr[65] = sc[2] * sc[11]; + + // reaction 56: H + HCO => CO + H2 + qf[66] = sc[5] * sc[12]; + qr[66] = 0.0; + + // reaction 57: HCO + O => CO + OH + qf[67] = sc[3] * sc[12]; + qr[67] = 0.0; + + // reaction 58: HCO + O => CO2 + H + qf[68] = sc[3] * sc[12]; + qr[68] = 0.0; + + // reaction 59: HCO + OH => CO + H2O + qf[69] = sc[6] * sc[12]; + qr[69] = 0.0; + + // reaction 62: HCO + O2 => CO + HO2 + qf[70] = sc[8] * sc[12]; + qr[70] = 0.0; + + // reaction 63: CH3 + HCO => CH4 + CO + qf[71] = sc[12] * sc[14]; + qr[71] = 0.0; + + // reaction 64: CH2O + H <=> H2 + HCO + qf[72] = sc[5] * sc[13]; + qr[72] = sc[4] * sc[12]; + + // reaction 65: CH2O + O => HCO + OH + qf[73] = sc[3] * sc[13]; + qr[73] = 0.0; + + // reaction 66: CH2O + OH => H2O + HCO + qf[74] = sc[6] * sc[13]; + qr[74] = 0.0; + + // reaction 67: CH2O + CH3 => CH4 + HCO + qf[75] = sc[13] * sc[14]; + qr[75] = 0.0; + + // reaction 68: CH + CO2 => CO + HCO + qf[76] = sc[10] * sc[15]; + qr[76] = 0.0; + + // reaction 69: CO2 + S-CH2 <=> CO2 + T-CH2 + qf[77] = sc[1] * sc[15]; + qr[77] = sc[2] * sc[15]; + + // reaction 70: CO2 + S-CH2 => CH2O + CO + qf[78] = sc[1] * sc[15]; + qr[78] = 0.0; + + // reaction 71: C2H + O => CH + CO + qf[79] = sc[3] * sc[20]; + qr[79] = 0.0; + + // reaction 72: C2H + OH => H + HCCO + qf[80] = sc[6] * sc[20]; + qr[80] = 0.0; + + // reaction 73: C2H + O2 => CO + HCO + qf[81] = sc[8] * sc[20]; + qr[81] = 0.0; + + // reaction 74: C2H + H2 <=> C2H2 + H + qf[82] = sc[4] * sc[20]; + qr[82] = sc[5] * sc[22]; + + // reaction 76: C2H2 + O => H + HCCO + qf[83] = sc[3] * sc[22]; + qr[83] = 0.0; + + // reaction 77: C2H2 + O => CO + T-CH2 + qf[84] = sc[3] * sc[22]; + qr[84] = 0.0; + + // reaction 78: C2H2 + O => C2H + OH + qf[85] = sc[3] * sc[22]; + qr[85] = 0.0; + + // reaction 79: C2H2 + OH => C2H + H2O + qf[86] = sc[6] * sc[22]; + qr[86] = 0.0; + + // reaction 80: C2H2 + OH => CH3 + CO + qf[87] = sc[6] * sc[22]; + qr[87] = 0.0; + + // reaction 81: C2H2 + OH => CH3 + CO + qf[88] = sc[6] * sc[22]; + qr[88] = 0.0; + + // reaction 82: C2H2 + S-CH2 <=> C3H3 + H + qf[89] = sc[1] * sc[22]; + qr[89] = sc[5] * sc[23]; + + // reaction 84: C2H3 + H => C2H2 + H2 + qf[90] = sc[5] * sc[17]; + qr[90] = 0.0; + + // reaction 85: C2H3 + O => CH3 + CO + qf[91] = sc[3] * sc[17]; + qr[91] = 0.0; + + // reaction 86: C2H3 + OH => C2H2 + H2O + qf[92] = sc[6] * sc[17]; + qr[92] = 0.0; + + // reaction 87: C2H3 + O2 => C2H2 + HO2 + qf[93] = sc[8] * sc[17]; + qr[93] = 0.0; + + // reaction 88: C2H3 + O2 => CH3 + CO + O + qf[94] = sc[8] * sc[17]; + qr[94] = 0.0; + + // reaction 89: C2H3 + O2 => CH2O + HCO + qf[95] = sc[8] * sc[17]; + qr[95] = 0.0; + + // reaction 90: C2H3 + HCO => C2H4 + CO + qf[96] = sc[12] * sc[17]; + qr[96] = 0.0; + + // reaction 91: C2H3 + CH3 => C2H2 + CH4 + qf[97] = sc[14] * sc[17]; + qr[97] = 0.0; + + // reaction 92: C2H3 + CH3 <=> A-C3H5 + H + qf[98] = sc[14] * sc[17]; + qr[98] = sc[5] * sc[24]; + + // reaction 94: C2H4 + H => C2H3 + H2 + qf[99] = sc[5] * sc[18]; + qr[99] = 0.0; + + // reaction 95: C2H4 + O => CH3 + CO + H + qf[100] = sc[3] * sc[18]; + qr[100] = 0.0; + + // reaction 96: C2H4 + O => CH2O + T-CH2 + qf[101] = sc[3] * sc[18]; + qr[101] = 0.0; + + // reaction 97: C2H4 + O => CH3 + HCO + qf[102] = sc[3] * sc[18]; + qr[102] = 0.0; + + // reaction 98: C2H4 + OH => C2H3 + H2O + qf[103] = sc[6] * sc[18]; + qr[103] = 0.0; + + // reaction 99: C2H4 + OH => CH2O + CH3 + qf[104] = sc[6] * sc[18]; + qr[104] = 0.0; + + // reaction 100: C2H4 + CH3 => C2H3 + CH4 + qf[105] = sc[14] * sc[18]; + qr[105] = 0.0; + + // reaction 103: C2H5 + O => CH2O + CH3 + qf[106] = sc[3] * sc[19]; + qr[106] = 0.0; + + // reaction 104: C2H5 + O2 => C2H4 + HO2 + qf[107] = sc[8] * sc[19]; + qr[107] = 0.0; + + // reaction 105: C2H5 + HCO => C2H6 + CO + qf[108] = sc[12] * sc[19]; + qr[108] = 0.0; + + // reaction 106: C2H5 + HO2 => C2H6 + O2 + qf[109] = sc[9] * sc[19]; + qr[109] = 0.0; + + // reaction 107: C2H5 + HO2 => CH2O + CH3 + OH + qf[110] = sc[9] * sc[19]; + qr[110] = 0.0; + + // reaction 109: C2H6 + H => C2H5 + H2 + qf[111] = sc[5] * sc[26]; + qr[111] = 0.0; + + // reaction 110: C2H6 + O => C2H5 + OH + qf[112] = sc[3] * sc[26]; + qr[112] = 0.0; + + // reaction 111: C2H6 + OH => C2H5 + H2O + qf[113] = sc[6] * sc[26]; + qr[113] = 0.0; + + // reaction 112: C2H6 + CH3 => C2H5 + CH4 + qf[114] = sc[14] * sc[26]; + qr[114] = 0.0; + + // reaction 114: H + HCCO => CO + S-CH2 + qf[115] = sc[5] * sc[21]; + qr[115] = 0.0; + + // reaction 115: HCCO + O => 2 CO + H + qf[116] = sc[3] * sc[21]; + qr[116] = 0.0; + + // reaction 116: HCCO + O2 => 2 CO + OH + qf[117] = sc[8] * sc[21]; + qr[117] = 0.0; + + // reaction 117: 2 HCCO => C2H2 + 2 CO + qf[118] = (sc[21] * sc[21]); + qr[118] = 0.0; + + // reaction 118: C2H2 + HCCO => C3H3 + CO + qf[119] = sc[21] * sc[22]; + qr[119] = 0.0; + + // reaction 119: CH3 + HCCO => C2H4 + CO + qf[120] = sc[14] * sc[21]; + qr[120] = 0.0; + + // reaction 120: HCCO + OH => 2 HCO + qf[121] = sc[6] * sc[21]; + qr[121] = 0.0; + + // reaction 121: C3H3 + H <=> P-C3H4 + qf[122] = sc[5] * sc[23]; + qr[122] = sc[27]; + + // reaction 122: C3H3 + H <=> A-C3H4 + qf[123] = sc[5] * sc[23]; + qr[123] = sc[28]; + + // reaction 123: C3H3 + OH => C2H4 + CO + qf[124] = sc[6] * sc[23]; + qr[124] = 0.0; + + // reaction 124: C3H3 + O => C2H2 + CO + H + qf[125] = sc[3] * sc[23]; + qr[125] = 0.0; + + // reaction 125: C3H3 + O2 => CH3 + 2 CO + qf[126] = sc[8] * sc[23]; + qr[126] = 0.0; + + // reaction 126: C3H3 + HO2 => C2H3 + CO + OH + qf[127] = sc[9] * sc[23]; + qr[127] = 0.0; + + // reaction 127: 2 C3H3 <=> A1 + qf[128] = (sc[23] * sc[23]); + qr[128] = sc[29]; + + // reaction 128: 2 C3H3 <=> A1- + H + qf[129] = (sc[23] * sc[23]); + qr[129] = sc[5] * sc[30]; + + // reaction 129: C2H2 + C3H3 <=> C5H5 + qf[130] = sc[22] * sc[23]; + qr[130] = sc[31]; + + // reaction 130: H + P-C3H4 <=> C2H2 + CH3 + qf[131] = sc[5] * sc[27]; + qr[131] = sc[14] * sc[22]; + + // reaction 131: H + P-C3H4 <=> C3H3 + H2 + qf[132] = sc[5] * sc[27]; + qr[132] = sc[4] * sc[23]; + + // reaction 132: OH + P-C3H4 => C3H3 + H2O + qf[133] = sc[6] * sc[27]; + qr[133] = 0.0; + + // reaction 133: CH3 + P-C3H4 => C3H3 + CH4 + qf[134] = sc[14] * sc[27]; + qr[134] = 0.0; + + // reaction 134: O + P-C3H4 => CH3 + HCCO + qf[135] = sc[3] * sc[27]; + qr[135] = 0.0; + + // reaction 135: O + P-C3H4 => C2H4 + CO + qf[136] = sc[3] * sc[27]; + qr[136] = 0.0; + + // reaction 136: OH + P-C3H4 => C2H5 + CO + qf[137] = sc[6] * sc[27]; + qr[137] = 0.0; + + // reaction 137: A-C3H4 + H <=> C2H2 + CH3 + qf[138] = sc[5] * sc[28]; + qr[138] = sc[14] * sc[22]; + + // reaction 138: A-C3H4 <=> P-C3H4 + qf[139] = sc[28]; + qr[139] = sc[27]; + + // reaction 139: A-C3H4 + H <=> H + P-C3H4 + qf[140] = sc[5] * sc[28]; + qr[140] = sc[5] * sc[27]; + + // reaction 140: A-C3H4 + H => C3H3 + H2 + qf[141] = sc[5] * sc[28]; + qr[141] = 0.0; + + // reaction 141: A-C3H4 + OH => C3H3 + H2O + qf[142] = sc[6] * sc[28]; + qr[142] = 0.0; + + // reaction 142: A-C3H4 + CH3 => C3H3 + CH4 + qf[143] = sc[14] * sc[28]; + qr[143] = 0.0; + + // reaction 143: A-C3H4 + H <=> A-C3H5 + qf[144] = sc[5] * sc[28]; + qr[144] = sc[24]; + + // reaction 144: A-C3H5 + H => A-C3H4 + H2 + qf[145] = sc[5] * sc[24]; + qr[145] = 0.0; + + // reaction 145: A-C3H5 + OH => A-C3H4 + H2O + qf[146] = sc[6] * sc[24]; + qr[146] = 0.0; + + // reaction 146: A-C3H5 + CH3 => A-C3H4 + CH4 + qf[147] = sc[14] * sc[24]; + qr[147] = 0.0; + + // reaction 147: A-C3H5 + O2 => C2H2 + CH2O + OH + qf[148] = sc[8] * sc[24]; + qr[148] = 0.0; + + // reaction 148: A-C3H5 + C3H3 => A1 + 2 H + qf[149] = sc[23] * sc[24]; + qr[149] = 0.0; + + // reaction 150: C3H6 <=> C2H3 + CH3 + qf[150] = sc[32]; + qr[150] = sc[14] * sc[17]; + + // reaction 151: A-C3H5 + H <=> C3H6 + qf[151] = sc[5] * sc[24]; + qr[151] = sc[32]; + + // reaction 152: C3H6 + H <=> C2H4 + CH3 + qf[152] = sc[5] * sc[32]; + qr[152] = sc[14] * sc[18]; + + // reaction 153: C3H6 + O => 2 CH3 + CO + qf[153] = sc[3] * sc[32]; + qr[153] = 0.0; + + // reaction 154: C3H6 + O => C2H5 + HCO + qf[154] = sc[3] * sc[32]; + qr[154] = 0.0; + + // reaction 155: C3H6 + H => A-C3H5 + H2 + qf[155] = sc[5] * sc[32]; + qr[155] = 0.0; + + // reaction 156: C3H6 + O => A-C3H5 + OH + qf[156] = sc[3] * sc[32]; + qr[156] = 0.0; + + // reaction 157: C3H6 + OH => A-C3H5 + H2O + qf[157] = sc[6] * sc[32]; + qr[157] = 0.0; + + // reaction 158: C3H6 + CH3 => A-C3H5 + CH4 + qf[158] = sc[14] * sc[32]; + qr[158] = 0.0; + + // reaction 159: C4H8 + H => C2H4 + C2H5 + qf[159] = sc[5] * sc[33]; + qr[159] = 0.0; + + // reaction 160: C4H8 => A-C3H5 + CH3 + qf[160] = sc[33]; + qr[160] = 0.0; + + // reaction 161: C5H5 + HO2 => C5H6 + O2 + qf[161] = sc[9] * sc[31]; + qr[161] = 0.0; + + // reaction 162: 2 C5H5 => A2 + 2 H + qf[162] = (sc[31] * sc[31]); + qr[162] = 0.0; + + // reaction 163: C5H5 + O => C2H2 + C2H3 + CO + qf[163] = sc[3] * sc[31]; + qr[163] = 0.0; + + // reaction 164: C5H5 + HO2 => C2H2 + C2H3 + CO + OH + qf[164] = sc[9] * sc[31]; + qr[164] = 0.0; + + // reaction 165: C5H5 + HO2 => 2 C2H2 + CO + H2O + qf[165] = sc[9] * sc[31]; + qr[165] = 0.0; + + // reaction 166: C5H5 + OH => C2H2 + C2H3 + CO + H + qf[166] = sc[6] * sc[31]; + qr[166] = 0.0; + + // reaction 167: C5H6 <=> C5H5 + H + qf[167] = sc[34]; + qr[167] = sc[5] * sc[31]; + + // reaction 168: C5H6 + H => C5H5 + H2 + qf[168] = sc[5] * sc[34]; + qr[168] = 0.0; + + // reaction 169: C5H6 + H => A-C3H5 + C2H2 + qf[169] = sc[5] * sc[34]; + qr[169] = 0.0; + + // reaction 170: C5H6 + O => C5H5 + OH + qf[170] = sc[3] * sc[34]; + qr[170] = 0.0; + + // reaction 171: C5H6 + OH => C5H5 + H2O + qf[171] = sc[6] * sc[34]; + qr[171] = 0.0; + + // reaction 172: C5H6 + CH3 => C5H5 + CH4 + qf[172] = sc[14] * sc[34]; + qr[172] = 0.0; + + // reaction 173: C5H10 + H => C5H11 + qf[173] = sc[5] * sc[36]; + qr[173] = 0.0; + + // reaction 174: C5H10 => A-C3H5 + C2H5 + qf[174] = sc[36]; + qr[174] = 0.0; + + // reaction 175: C5H11 => C2H4 + N-C3H7 + qf[175] = sc[37]; + qr[175] = 0.0; + + // reaction 176: C5H11 => C5H10 + H + qf[176] = sc[37]; + qr[176] = 0.0; + + // reaction 177: C5H11 => C2H5 + C3H6 + qf[177] = sc[37]; + qr[177] = 0.0; + + // reaction 178: A1- + O2 => C5H5 + CO + O + qf[178] = sc[8] * sc[30]; + qr[178] = 0.0; + + // reaction 179: A1- + O2 => 2 C2H2 + 2 CO + H + qf[179] = sc[8] * sc[30]; + qr[179] = 0.0; + + // reaction 180: A1- + O => C5H5 + CO + qf[180] = sc[3] * sc[30]; + qr[180] = 0.0; + + // reaction 181: A1- + OH => C5H6 + CO + qf[181] = sc[6] * sc[30]; + qr[181] = 0.0; + + // reaction 182: A1- + HO2 => C5H5 + CO + OH + qf[182] = sc[9] * sc[30]; + qr[182] = 0.0; + + // reaction 183: A1- + C2H2 <=> A1C2H2 + qf[183] = sc[22] * sc[30]; + qr[183] = sc[38]; + + // reaction 184: A1 <=> A1- + H + qf[184] = sc[29]; + qr[184] = sc[5] * sc[30]; + + // reaction 185: A1 + H => A1- + H2 + qf[185] = sc[5] * sc[29]; + qr[185] = 0.0; + + // reaction 186: A1 + OH => A1- + H2O + qf[186] = sc[6] * sc[29]; + qr[186] = 0.0; + + // reaction 187: A1 + CH3 => A1- + CH4 + qf[187] = sc[14] * sc[29]; + qr[187] = 0.0; + + // reaction 188: A1 + O => C5H5 + CO + H + qf[188] = sc[3] * sc[29]; + qr[188] = 0.0; + + // reaction 189: A1 + OH => C5H6 + CO + H + qf[189] = sc[6] * sc[29]; + qr[189] = 0.0; + + // reaction 190: A1CH2 <=> C2H2 + C5H5 + qf[190] = sc[39]; + qr[190] = sc[22] * sc[31]; + + // reaction 191: A1CH2 + H <=> A1- + CH3 + qf[191] = sc[5] * sc[39]; + qr[191] = sc[14] * sc[30]; + + // reaction 192: A1CH2 + O => A1CHO + H + qf[192] = sc[3] * sc[39]; + qr[192] = 0.0; + + // reaction 193: A1CH2 + HO2 => A1CHO + H + OH + qf[193] = sc[9] * sc[39]; + qr[193] = 0.0; + + // reaction 194: A1CH2 + C3H3 => A2 + 2 H + qf[194] = sc[23] * sc[39]; + qr[194] = 0.0; + + // reaction 195: A1CH3 + H <=> A1 + CH3 + qf[195] = sc[5] * sc[41]; + qr[195] = sc[14] * sc[29]; + + // reaction 196: A1CH3 <=> A1CH2 + H + qf[196] = sc[41]; + qr[196] = sc[5] * sc[39]; + + // reaction 197: A1CH3 <=> A1- + CH3 + qf[197] = sc[41]; + qr[197] = sc[14] * sc[30]; + + // reaction 198: A1CH3 + H => A1CH2 + H2 + qf[198] = sc[5] * sc[41]; + qr[198] = 0.0; + + // reaction 199: A1CH3 + OH => A1CH2 + H2O + qf[199] = sc[6] * sc[41]; + qr[199] = 0.0; + + // reaction 200: A1CH3 + CH3 => A1CH2 + CH4 + qf[200] = sc[14] * sc[41]; + qr[200] = 0.0; + + // reaction 201: C7H15 => C2H4 + C5H11 + qf[201] = sc[42]; + qr[201] = 0.0; + + // reaction 202: C7H15 => C2H4 + C2H5 + C3H6 + qf[202] = sc[42]; + qr[202] = 0.0; + + // reaction 203: C7H15 => C4H8 + N-C3H7 + qf[203] = sc[42]; + qr[203] = 0.0; + + // reaction 204: C7H15 => C2H5 + C5H10 + qf[204] = sc[42]; + qr[204] = 0.0; + + // reaction 205: N-C7H16 => C2H5 + C5H11 + qf[205] = sc[43]; + qr[205] = 0.0; + + // reaction 206: N-C7H16 => C2H4 + C2H5 + N-C3H7 + qf[206] = sc[43]; + qr[206] = 0.0; + + // reaction 207: H + N-C7H16 => C7H15 + H2 + qf[207] = sc[5] * sc[43]; + qr[207] = 0.0; + + // reaction 208: N-C7H16 + O => C7H15 + OH + qf[208] = sc[3] * sc[43]; + qr[208] = 0.0; + + // reaction 209: N-C7H16 + OH => C7H15 + H2O + qf[209] = sc[6] * sc[43]; + qr[209] = 0.0; + + // reaction 210: CH3 + N-C7H16 => C7H15 + CH4 + qf[210] = sc[14] * sc[43]; + qr[210] = 0.0; + + // reaction 211: A1CHO => A1- + HCO + qf[211] = sc[40]; + qr[211] = 0.0; + + // reaction 212: A1CHO + H => A1- + CO + H2 + qf[212] = sc[5] * sc[40]; + qr[212] = 0.0; + + // reaction 213: A1CHO + CH3 => A1- + CH4 + CO + qf[213] = sc[14] * sc[40]; + qr[213] = 0.0; + + // reaction 214: A1C2H* + C2H2 <=> A2- + qf[214] = sc[22] * sc[44]; + qr[214] = sc[45]; + + // reaction 215: A1C2H* + C2H4 <=> A2 + H + qf[215] = sc[18] * sc[44]; + qr[215] = sc[5] * sc[35]; + + // reaction 216: A1C2H <=> A1C2H* + H + qf[216] = sc[46]; + qr[216] = sc[5] * sc[44]; + + // reaction 217: A1C2H + H <=> A1C2H* + H2 + qf[217] = sc[5] * sc[46]; + qr[217] = sc[4] * sc[44]; + + // reaction 218: A1C2H + OH <=> A1C2H* + H2O + qf[218] = sc[6] * sc[46]; + qr[218] = sc[7] * sc[44]; + + // reaction 219: A1C2H2 <=> A1C2H + H + qf[219] = sc[38]; + qr[219] = sc[5] * sc[46]; + + // reaction 220: A1C2H2 + C2H2 <=> A2 + H + qf[220] = sc[22] * sc[38]; + qr[220] = sc[5] * sc[35]; + + // reaction 221: A2 <=> A2- + H + qf[221] = sc[35]; + qr[221] = sc[5] * sc[45]; + + // reaction 222: A2 + H <=> A2- + H2 + qf[222] = sc[5] * sc[35]; + qr[222] = sc[4] * sc[45]; + + // reaction 223: A2 + OH <=> A2- + H2O + qf[223] = sc[6] * sc[35]; + qr[223] = sc[7] * sc[45]; + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 47; ++i) { + mixture += sc[i]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[47]; + gibbs(g_RT, T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + amrex::Real refC = 101325 / 8.31446 * invT; + amrex::Real refCinv = 1 / refC; + + // Evaluate the kfs + amrex::Real k_f, Corr; + amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; + + // reaction 0: N2 + S-CH2 <=> N2 + T-CH2 + k_f = 15000000 * exp(-(301.879677816251) * invT); + qf[17] *= k_f; + qr[17] *= k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[1] - g_RT[2])); + // reaction 1: H2 + O <=> H + OH + k_f = 0.0459 * exp((2.7) * logT - (3149.91491260459) * invT); + qf[18] *= k_f; + qr[18] *= k_f * exp(-(g_RT[3] + g_RT[4] - g_RT[5] - g_RT[6])); + // reaction 2: H + O + M => OH + M + k_f = 9430000 * exp((-1) * logT); + Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + qf[13] *= Corr * k_f; + qr[13] *= Corr * k_f * exp(-(g_RT[3] + g_RT[5] - g_RT[6])) * (refC); + // reaction 3: H + OH + M => H2O + M + k_f = 44000000000 * exp((-2) * logT); + Corr = mixture + sc[4] + (5.3) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + qf[14] *= Corr * k_f; + qr[14] *= Corr * k_f * exp(-(g_RT[5] + g_RT[6] - g_RT[7])) * (refC); + // reaction 4: H2 + OH <=> H + H2O + k_f = 173 * exp((1.51) * logT - (1725.89729521042) * invT); + qf[19] *= k_f; + qr[19] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[6] - g_RT[7])); + // reaction 5: 2 OH <=> H2O + O + k_f = 0.0397 * exp((2.4) * logT - (-1061.9985158476) * invT); + qf[20] *= k_f; + qr[20] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); + // reaction 6: H + O2 (+M) => HO2 (+M) + k_f = 5120000 * exp((0.44) * logT); + Corr = mixture + (-0.25) * sc[4] + (10.89) * sc[7] + (-0.15) * sc[8] + + (0.0900000000000001) * sc[11] + (1.18) * sc[15]; + redP = Corr / k_f * 63300000 * exp(-1.4 * logT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(0.0 + 0.5 * exp(-T * 1e-10) + exp(-10000000000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[0] *= Corr * k_f; + qr[0] *= Corr * k_f * exp(-(g_RT[5] + g_RT[8] - g_RT[9])) * (refC); + // reaction 7: H + O2 <=> O + OH + k_f = 26400000000 * exp((-0.67) * logT - (8575.37055581147) * invT); + qf[21] *= k_f; + qr[21] *= k_f * exp(-(-g_RT[3] + g_RT[5] - g_RT[6] + g_RT[8])); + // reaction 8: H + HO2 => H2 + O2 + k_f = 3.649 * exp((2.07) * logT - (-549.643435391863) * invT); + qf[22] *= k_f; + qr[22] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[8] + g_RT[9])); + // reaction 9: H + HO2 => H2O + O + k_f = 3970000 * exp(-(337.965344921108) * invT); + qf[23] *= k_f; + qr[23] *= k_f * exp(-(-g_RT[3] + g_RT[5] - g_RT[7] + g_RT[9])); + // reaction 10: H + HO2 => 2 OH + k_f = 74900000 * exp(-(319.925027452009) * invT); + qf[24] *= k_f; + qr[24] *= k_f * exp(-(g_RT[5] - 2.000000 * g_RT[6] + g_RT[9])); + // reaction 11: HO2 + O => O2 + OH + k_f = 40000000; + qf[25] *= k_f; + qr[25] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[8] + g_RT[9])); + // reaction 12: HO2 + OH => H2O + O2 + k_f = 23800000 * exp(-(-251.366788902774) * invT); + qf[26] *= k_f; + qr[26] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[8] + g_RT[9])); + // reaction 13: HO2 + OH => H2O + O2 + k_f = 10000000000 * exp(-(8720.90081556219) * invT); + qf[27] *= k_f; + qr[27] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[8] + g_RT[9])); + // reaction 14: CH + O => CO + H + k_f = 57000000; + qf[28] *= k_f; + qr[28] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[10] - g_RT[11])); + // reaction 15: CH + OH => H + HCO + k_f = 30000000; + qf[29] *= k_f; + qr[29] *= k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[10] - g_RT[12])); + // reaction 16: CH + H2 <=> H + T-CH2 + k_f = 108000000 * exp(-(1564.73209365314) * invT); + qf[30] *= k_f; + qr[30] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[5] + g_RT[10])); + // reaction 17: CH + H2O => CH2O + H + k_f = 5710000 * exp(-(-380.059419015673) * invT); + qf[31] *= k_f; + qr[31] *= k_f * exp(-(-g_RT[5] + g_RT[7] + g_RT[10] - g_RT[13])); + // reaction 18: CH + O2 => HCO + O + k_f = 67100000; + qf[32] *= k_f; + qr[32] *= k_f * exp(-(-g_RT[3] + g_RT[8] + g_RT[10] - g_RT[12])); + // reaction 19: O + T-CH2 => H + HCO + k_f = 80000000; + qf[33] *= k_f; + qr[33] *= k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[5] - g_RT[12])); + // reaction 20: OH + T-CH2 => CH2O + H + k_f = 20000000; + qf[34] *= k_f; + qr[34] *= k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[6] - g_RT[13])); + // reaction 21: OH + T-CH2 <=> CH + H2O + k_f = 11.3 * exp((2) * logT - (1509.40845341457) * invT); + qf[35] *= k_f; + qr[35] *= k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[7] - g_RT[10])); + // reaction 22: H2 + T-CH2 <=> CH3 + H + k_f = 0.5 * exp((2) * logT - (3638.21623643486) * invT); + qf[36] *= k_f; + qr[36] *= k_f * exp(-(g_RT[2] + g_RT[4] - g_RT[5] - g_RT[14])); + // reaction 23: O2 + T-CH2 => CO2 + 2 H + k_f = 5800000 * exp(-(755.308086706252) * invT); + qf[37] *= k_f; + qr[37] *= + k_f * exp(-(g_RT[2] - 2.000000 * g_RT[5] + g_RT[8] - g_RT[15])) * (refCinv); + // reaction 24: O2 + T-CH2 => CH2O + O + k_f = 2400000 * exp(-(755.308086706252) * invT); + qf[38] *= k_f; + qr[38] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[8] - g_RT[13])); + // reaction 25: O2 + T-CH2 => CO + H + OH + k_f = 5000000 * exp(-(755.308086706252) * invT); + qf[39] *= k_f; + qr[39] *= + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[6] + g_RT[8] - g_RT[11])) * (refCinv); + // reaction 26: H2 + S-CH2 <=> CH3 + H + k_f = 70000000; + qf[40] *= k_f; + qr[40] *= k_f * exp(-(g_RT[1] + g_RT[4] - g_RT[5] - g_RT[14])); + // reaction 27: O2 + S-CH2 => CO + H + OH + k_f = 28000000; + qf[41] *= k_f; + qr[41] *= + k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[6] + g_RT[8] - g_RT[11])) * (refCinv); + // reaction 28: O2 + S-CH2 => CO + H2O + k_f = 12000000; + qf[42] *= k_f; + qr[42] *= k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[8] - g_RT[11])); + // reaction 29: H2O + S-CH2 (+M) => CH2O + H2 (+M) + k_f = 482000000000 * exp((-1.16) * logT - (576.102567679875) * invT); + Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + redP = Corr / k_f * 1.88e+26 * exp(-6.36 * logT - (2536.52902215524) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3973) * exp(-T * 0.00480769230769231) + + 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[1] *= Corr * k_f; + qr[1] *= Corr * k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[7] - g_RT[13])); + // reaction 30: H2O + S-CH2 <=> H2O + T-CH2 + k_f = 30000000; + qf[43] *= k_f; + qr[43] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[7] - g_RT[7])); + // reaction 31: H2O + S-CH2 => CH2O + H2 + k_f = 68200 * exp((0.25) * logT - (-470.261006361169) * invT); + qf[44] *= k_f; + qr[44] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[7] - g_RT[13])); + // reaction 32: CH3 + H (+M) <=> CH4 (+M) + k_f = 69200000 * exp((0.18) * logT); + Corr = mixture + sc[4] + (5) * sc[7] + (0.5) * sc[11] + sc[15] + + (2) * sc[16] + (2) * sc[26]; + redP = Corr / k_f * 3.47e+26 * exp(-6.3 * logT - (2553.36665179307) * invT); + Corr = redP / (1. + redP); + qf[12] *= Corr * k_f; + qr[12] *= Corr * k_f * exp(-(g_RT[5] + g_RT[14] - g_RT[16])) * (refC); + // reaction 33: CH3 + O => CH2O + H + k_f = 50600000; + qf[45] *= k_f; + qr[45] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[13] + g_RT[14])); + // reaction 34: CH3 + O => CO + H + H2 + k_f = 33700000; + qf[46] *= k_f; + qr[46] *= + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[5] - g_RT[11] + g_RT[14])) * (refCinv); + // reaction 35: CH3 + OH (+M) => CH2O + H2 (+M) + k_f = 2790000000000 * exp((-1.43) * logT - (669.912218519191) * invT); + Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + redP = Corr / k_f * 4e+24 * exp(-5.92 * logT - (1580.37206762635) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.588) * exp(-T * 0.00512820512820513) + + 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[2] *= Corr * k_f; + qr[2] *= Corr * k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[13] + g_RT[14])); + // reaction 36: CH3 + OH <=> H2O + T-CH2 + k_f = 56 * exp((1.6) * logT - (2727.76141949435) * invT); + qf[47] *= k_f; + qr[47] *= k_f * exp(-(-g_RT[2] + g_RT[6] - g_RT[7] + g_RT[14])); + // reaction 37: CH3 + OH <=> H2O + S-CH2 + k_f = 644000000000 * exp((-1.34) * logT - (713.208980445029) * invT); + qf[48] *= k_f; + qr[48] *= k_f * exp(-(-g_RT[1] + g_RT[6] - g_RT[7] + g_RT[14])); + // reaction 38: CH3 + O2 => CH2O + H + O + k_f = 13800000 * exp(-(15338.2452603942) * invT); + qf[49] *= k_f; + qr[49] *= k_f * exp(-(-g_RT[3] - g_RT[5] + g_RT[8] - g_RT[13] + g_RT[14])) * + (refCinv); + // reaction 39: CH3 + O2 => CH2O + OH + k_f = 587000 * exp(-(6964.93129240328) * invT); + qf[50] *= k_f; + qr[50] *= k_f * exp(-(-g_RT[6] + g_RT[8] - g_RT[13] + g_RT[14])); + // reaction 40: CH3 + HO2 => CH2O + H + OH + k_f = 10000000; + qf[51] *= k_f; + qr[51] *= k_f * exp(-(-g_RT[5] - g_RT[6] + g_RT[9] - g_RT[13] + g_RT[14])) * + (refCinv); + // reaction 41: CH3 + HO2 => CH4 + O2 + k_f = 3610000; + qf[52] *= k_f; + qr[52] *= k_f * exp(-(-g_RT[8] + g_RT[9] + g_RT[14] - g_RT[16])); + // reaction 42: CH + CH3 => C2H3 + H + k_f = 30000000; + qf[53] *= k_f; + qr[53] *= k_f * exp(-(-g_RT[5] + g_RT[10] + g_RT[14] - g_RT[17])); + // reaction 43: CH3 + T-CH2 => C2H4 + H + k_f = 100000000; + qf[54] *= k_f; + qr[54] *= k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[14] - g_RT[18])); + // reaction 44: 2 CH3 <=> C2H5 + H + k_f = 6840000 * exp((0.1) * logT - (5334.04633586345) * invT); + qf[55] *= k_f; + qr[55] *= k_f * exp(-(-g_RT[5] + 2.000000 * g_RT[14] - g_RT[19])); + // reaction 45: 2 CH3 => CH4 + S-CH2 + k_f = 2632000 * exp((-0.06) * logT - (6874.72970505778) * invT); + qf[56] *= k_f; + qr[56] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[14] - g_RT[16])); + // reaction 46: CH4 + H <=> CH3 + H2 + k_f = 660 * exp((1.62) * logT - (5455.52283898871) * invT); + qf[57] *= k_f; + qr[57] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[14] + g_RT[16])); + // reaction 47: CH4 + O <=> CH3 + OH + k_f = 1020 * exp((1.5) * logT - (4327.37649242108) * invT); + qf[58] *= k_f; + qr[58] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[14] + g_RT[16])); + // reaction 48: CH4 + OH <=> CH3 + H2O + k_f = 100 * exp((1.6) * logT - (1569.54284497824) * invT); + qf[59] *= k_f; + qr[59] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[14] + g_RT[16])); + // reaction 49: CH + CH4 => C2H4 + H + k_f = 60000000; + qf[60] *= k_f; + qr[60] *= k_f * exp(-(-g_RT[5] + g_RT[10] + g_RT[16] - g_RT[18])); + // reaction 50: CH4 + T-CH2 <=> 2 CH3 + k_f = 2.46 * exp((2) * logT - (4161.40053953871) * invT); + qf[61] *= k_f; + qr[61] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[14] + g_RT[16])); + // reaction 51: CO + O (+M) => CO2 (+M) + k_f = 13600 * exp(-(1200.31264861068) * invT); + Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + redP = + Corr / k_f * 1170000000000 * exp(-2.79 * logT - (2109.56477771991) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 1e-07) + exp(-10000000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[3] *= Corr * k_f; + qr[3] *= Corr * k_f * exp(-(g_RT[3] + g_RT[11] - g_RT[15])) * (refC); + // reaction 52: CO + OH <=> CO2 + H + k_f = 800000 * exp((0.14) * logT - (3699.55834799645) * invT); + qf[62] *= k_f; + qr[62] *= k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[11] - g_RT[15])); + // reaction 53: CO + OH <=> CO2 + H + k_f = 87800 * exp((0.03) * logT - (-8.41881481891296) * invT); + qf[63] *= k_f; + qr[63] *= k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[11] - g_RT[15])); + // reaction 54: CO + HO2 => CO2 + OH + k_f = 30100000 * exp(-(11573.741769509) * invT); + qf[64] *= k_f; + qr[64] *= k_f * exp(-(-g_RT[6] + g_RT[9] + g_RT[11] - g_RT[15])); + // reaction 55: CO + S-CH2 <=> CO + T-CH2 + k_f = 9000000; + qf[65] *= k_f; + qr[65] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[11] - g_RT[11])); + // reaction 56: H + HCO => CO + H2 + k_f = 120000000; + qf[66] *= k_f; + qr[66] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[11] + g_RT[12])); + // reaction 57: HCO + O => CO + OH + k_f = 30000000; + qf[67] *= k_f; + qr[67] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[11] + g_RT[12])); + // reaction 58: HCO + O => CO2 + H + k_f = 30000000; + qf[68] *= k_f; + qr[68] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[12] - g_RT[15])); + // reaction 59: HCO + OH => CO + H2O + k_f = 30200000; + qf[69] *= k_f; + qr[69] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[11] + g_RT[12])); + // reaction 60: HCO + M <=> CO + H + M + k_f = 187000000000 * exp((-1) * logT - (8554.92486267982) * invT); + Corr = mixture + sc[4] + (-1) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + qf[15] *= Corr * k_f; + qr[15] *= Corr * k_f * exp(-(-g_RT[5] - g_RT[11] + g_RT[12])) * (refCinv); + // reaction 61: HCO + H2O <=> CO + H + H2O + k_f = 2240000000000 * exp((-1) * logT - (8554.92486267982) * invT); + qf[16] *= k_f; + qr[16] *= k_f * exp(-(-g_RT[5] - g_RT[11] + g_RT[12])) * (refCinv); + // reaction 62: HCO + O2 => CO + HO2 + k_f = 12000 * exp((0.81) * logT - (-365.627165040393) * invT); + qf[70] *= k_f; + qr[70] *= k_f * exp(-(g_RT[8] - g_RT[9] - g_RT[11] + g_RT[12])); + // reaction 63: CH3 + HCO => CH4 + CO + k_f = 26500000; + qf[71] *= k_f; + qr[71] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[14] - g_RT[16])); + // reaction 64: CH2O + H <=> H2 + HCO + k_f = 57.4 * exp((1.9) * logT - (1379.51816763706) * invT); + qf[72] *= k_f; + qr[72] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[12] + g_RT[13])); + // reaction 65: CH2O + O => HCO + OH + k_f = 39000000 * exp(-(1781.22093544899) * invT); + qf[73] *= k_f; + qr[73] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[12] + g_RT[13])); + // reaction 66: CH2O + OH => H2O + HCO + k_f = 3430 * exp((1.18) * logT - (-224.907656614761) * invT); + qf[74] *= k_f; + qr[74] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[12] + g_RT[13])); + // reaction 67: CH2O + CH3 => CH4 + HCO + k_f = 0.00332 * exp((2.81) * logT - (2949.0610126153) * invT); + qf[75] *= k_f; + qr[75] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[14] - g_RT[16])); + // reaction 68: CH + CO2 => CO + HCO + k_f = 190000000 * exp(-(7946.34972355557) * invT); + qf[76] *= k_f; + qr[76] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[12] + g_RT[15])); + // reaction 69: CO2 + S-CH2 <=> CO2 + T-CH2 + k_f = 7000000; + qf[77] *= k_f; + qr[77] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[15] - g_RT[15])); + // reaction 70: CO2 + S-CH2 => CH2O + CO + k_f = 14000000; + qf[78] *= k_f; + qr[78] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[13] + g_RT[15])); + // reaction 71: C2H + O => CH + CO + k_f = 50000000; + qf[79] *= k_f; + qr[79] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[11] + g_RT[20])); + // reaction 72: C2H + OH => H + HCCO + k_f = 20000000; + qf[80] *= k_f; + qr[80] *= k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[20] - g_RT[21])); + // reaction 73: C2H + O2 => CO + HCO + k_f = 10000000 * exp(-(-380.059419015673) * invT); + qf[81] *= k_f; + qr[81] *= k_f * exp(-(g_RT[8] - g_RT[11] - g_RT[12] + g_RT[20])); + // reaction 74: C2H + H2 <=> C2H2 + H + k_f = 3.31 * exp((2.26) * logT - (453.423376723343) * invT); + qf[82] *= k_f; + qr[82] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[20] - g_RT[22])); + // reaction 75: C2H2 + H (+M) <=> C2H3 (+M) + k_f = 17100 * exp((1.27) * logT - (1362.67550583257) * invT); + Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + redP = Corr / k_f * 6.34e+19 * exp(-4.66 * logT - (1902.69743857425) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.7878) * exp(-T * 1) + 0.2122 * exp(-T * -9.79431929480901e-05) + 0.0); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[4] *= Corr * k_f; + qr[4] *= Corr * k_f * exp(-(g_RT[5] - g_RT[17] + g_RT[22])) * (refC); + // reaction 76: C2H2 + O => H + HCCO + k_f = 8.1 * exp((2) * logT - (956.161986695548) * invT); + qf[83] *= k_f; + qr[83] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[21] + g_RT[22])); + // reaction 77: C2H2 + O => CO + T-CH2 + k_f = 12.5 * exp((2) * logT - (956.161986695548) * invT); + qf[84] *= k_f; + qr[84] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] + g_RT[22])); + // reaction 78: C2H2 + O => C2H + OH + k_f = 33240000000 * exp((-0.44) * logT - (15447.6948852067) * invT); + qf[85] *= k_f; + qr[85] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[20] + g_RT[22])); + // reaction 79: C2H2 + OH => C2H + H2O + k_f = 2.63 * exp((2.14) * logT - (8584.99205846165) * invT); + qf[86] *= k_f; + qr[86] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[20] + g_RT[22])); + // reaction 80: C2H2 + OH => CH3 + CO + k_f = 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); + qf[87] *= k_f; + qr[87] *= k_f * exp(-(g_RT[6] - g_RT[11] - g_RT[14] + g_RT[22])); + // reaction 81: C2H2 + OH => CH3 + CO + k_f = 1280 * exp((0.73) * logT - (1297.73036294382) * invT); + qf[88] *= k_f; + qr[88] *= k_f * exp(-(g_RT[6] - g_RT[11] - g_RT[14] + g_RT[22])); + // reaction 82: C2H2 + S-CH2 <=> C3H3 + H + k_f = 190000000; + qf[89] *= k_f; + qr[89] *= k_f * exp(-(g_RT[1] - g_RT[5] + g_RT[22] - g_RT[23])); + // reaction 83: C2H3 + H (+M) => C2H4 (+M) + k_f = 6080000 * exp((0.27) * logT - (140.719508425632) * invT); + Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.57365497185) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.218) * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[5] *= Corr * k_f; + qr[5] *= Corr * k_f * exp(-(g_RT[5] + g_RT[17] - g_RT[18])) * (refC); + // reaction 84: C2H3 + H => C2H2 + H2 + k_f = 30000000; + qf[90] *= k_f; + qr[90] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[17] - g_RT[22])); + // reaction 85: C2H3 + O => CH3 + CO + k_f = 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); + qf[91] *= k_f; + qr[91] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[14] + g_RT[17])); + // reaction 86: C2H3 + OH => C2H2 + H2O + k_f = 5000000; + qf[92] *= k_f; + qr[92] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[17] - g_RT[22])); + // reaction 87: C2H3 + O2 => C2H2 + HO2 + k_f = 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); + qf[93] *= k_f; + qr[93] *= k_f * exp(-(g_RT[8] - g_RT[9] + g_RT[17] - g_RT[22])); + // reaction 88: C2H3 + O2 => CH3 + CO + O + k_f = 303000 * exp((0.29) * logT - (6.0134391563664) * invT); + qf[94] *= k_f; + qr[94] *= k_f * exp(-(-g_RT[3] + g_RT[8] - g_RT[11] - g_RT[14] + g_RT[17])) * + (refCinv); + // reaction 89: C2H3 + O2 => CH2O + HCO + k_f = 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); + qf[95] *= k_f; + qr[95] *= k_f * exp(-(g_RT[8] - g_RT[12] - g_RT[13] + g_RT[17])); + // reaction 90: C2H3 + HCO => C2H4 + CO + k_f = 90000000; + qf[96] *= k_f; + qr[96] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[17] - g_RT[18])); + // reaction 91: C2H3 + CH3 => C2H2 + CH4 + k_f = 9030000 * exp(-(-384.870170340766) * invT); + qf[97] *= k_f; + qr[97] *= k_f * exp(-(g_RT[14] - g_RT[16] + g_RT[17] - g_RT[22])); + // reaction 92: C2H3 + CH3 <=> A-C3H5 + H + k_f = 1930000000000 * exp((-1.25) * logT - (3859.5158295558) * invT); + qf[98] *= k_f; + qr[98] *= k_f * exp(-(-g_RT[5] + g_RT[14] + g_RT[17] - g_RT[24])); + // reaction 93: C2H4 + H (+M) <=> C2H5 (+M) + k_f = 1370 * exp((1.46) * logT - (681.939096831924) * invT); + Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + redP = Corr / k_f * 2.03e+27 * exp(-6.64 * logT - (2903.35887502691) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (1.569) * exp(-T * 0.00334448160535117) + + -0.569 * exp(-T * -0.000109325461900077) + exp(-152.4 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[6] *= Corr * k_f; + qr[6] *= Corr * k_f * exp(-(g_RT[5] + g_RT[18] - g_RT[19])) * (refC); + // reaction 94: C2H4 + H => C2H3 + H2 + k_f = 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); + qf[99] *= k_f; + qr[99] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[17] + g_RT[18])); + // reaction 95: C2H4 + O => CH3 + CO + H + k_f = 7660 * exp((0.88) * logT - (573.697192017329) * invT); + qf[100] *= k_f; + qr[100] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[11] - g_RT[14] + g_RT[18])) * + (refCinv); + // reaction 96: C2H4 + O => CH2O + T-CH2 + k_f = 0.0715 * exp((2.47) * logT - (467.855630698622) * invT); + qf[101] *= k_f; + qr[101] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[13] + g_RT[18])); + // reaction 97: C2H4 + O => CH3 + HCO + k_f = 389 * exp((1.36) * logT - (446.207249735703) * invT); + qf[102] *= k_f; + qr[102] *= k_f * exp(-(g_RT[3] - g_RT[12] - g_RT[14] + g_RT[18])); + // reaction 98: C2H4 + OH => C2H3 + H2O + k_f = 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); + qf[103] *= k_f; + qr[103] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[17] + g_RT[18])); + // reaction 99: C2H4 + OH => CH2O + CH3 + k_f = 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + qf[104] *= k_f; + qr[104] *= k_f * exp(-(g_RT[6] - g_RT[13] - g_RT[14] + g_RT[18])); + // reaction 100: C2H4 + CH3 => C2H3 + CH4 + k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); + qf[105] *= k_f; + qr[105] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[17] + g_RT[18])); + // reaction 101: C2H4 + CH3 (+M) <=> N-C3H7 (+M) + k_f = 2.55 * exp((1.6) * logT - (2868.48092791999) * invT); + Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + redP = Corr / k_f * 3e+51 * exp(-14.6 * logT - (9143.05430867243) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.8106) * exp(-T * 0.0036101083032491) + + 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[7] *= Corr * k_f; + qr[7] *= Corr * k_f * exp(-(g_RT[14] + g_RT[18] - g_RT[25])) * (refC); + // reaction 102: C2H5 + H (+M) <=> C2H6 (+M) + k_f = 521000000000 * exp((-0.99) * logT - (794.99678513827) * invT); + Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3363.99837873789) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.1578) * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[8] *= Corr * k_f; + qr[8] *= Corr * k_f * exp(-(g_RT[5] + g_RT[19] - g_RT[26])) * (refC); + // reaction 103: C2H5 + O => CH2O + CH3 + k_f = 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + qf[106] *= k_f; + qr[106] *= k_f * exp(-(g_RT[3] - g_RT[13] - g_RT[14] + g_RT[19])); + // reaction 104: C2H5 + O2 => C2H4 + HO2 + k_f = 19.2 * exp((1.02) * logT - (-1023.51250524685) * invT); + qf[107] *= k_f; + qr[107] *= k_f * exp(-(g_RT[8] - g_RT[9] - g_RT[18] + g_RT[19])); + // reaction 105: C2H5 + HCO => C2H6 + CO + k_f = 120000000; + qf[108] *= k_f; + qr[108] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[19] - g_RT[26])); + // reaction 106: C2H5 + HO2 => C2H6 + O2 + k_f = 300000; + qf[109] *= k_f; + qr[109] *= k_f * exp(-(-g_RT[8] + g_RT[9] + g_RT[19] - g_RT[26])); + // reaction 107: C2H5 + HO2 => CH2O + CH3 + OH + k_f = 31000000; + qf[110] *= k_f; + qr[110] *= k_f * exp(-(-g_RT[6] + g_RT[9] - g_RT[13] - g_RT[14] + g_RT[19])) * + (refCinv); + // reaction 108: C2H6 (+M) <=> 2 CH3 (+M) + k_f = 1.88e+50 * exp((-9.72) * logT - (54016.4141771433) * invT); + Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + redP = Corr / k_f * 3.72e+59 * exp(-13.14 * logT - (51116.6633656102) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.61) * exp(-T * 0.01) + 0.39 * exp(-T * 0.000526315789473684) + + exp(-6000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[9] *= Corr * k_f; + qr[9] *= Corr * k_f * exp(-(-2.000000 * g_RT[14] + g_RT[26])) * (refCinv); + // reaction 109: C2H6 + H => C2H5 + H2 + k_f = 0.17 * exp((2.7) * logT - (2888.92662105163) * invT); + qf[111] *= k_f; + qr[111] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[19] + g_RT[26])); + // reaction 110: C2H6 + O => C2H5 + OH + k_f = 89.8 * exp((1.92) * logT - (2863.67017659489) * invT); + qf[112] *= k_f; + qr[112] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[19] + g_RT[26])); + // reaction 111: C2H6 + OH => C2H5 + H2O + k_f = 1.61 * exp((2.22) * logT - (372.843292028033) * invT); + qf[113] *= k_f; + qr[113] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[19] + g_RT[26])); + // reaction 112: C2H6 + CH3 => C2H5 + CH4 + k_f = 843000000 * exp(-(11199.6957896497) * invT); + qf[114] *= k_f; + qr[114] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[19] + g_RT[26])); + // reaction 113: HCCO (+M) => CH + CO (+M) + k_f = 2.255e+20 * exp((-1.44) * logT - (37606.5438660847) * invT); + Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + redP = Corr / k_f * 1.213e+29 * exp(-5.18 * logT - (38580.7461702494) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4243) * exp(-T * 0.00421940928270042) + + 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[10] *= Corr * k_f; + qr[10] *= Corr * k_f * exp(-(-g_RT[10] - g_RT[11] + g_RT[21])) * (refCinv); + // reaction 114: H + HCCO => CO + S-CH2 + k_f = 100000000; + qf[115] *= k_f; + qr[115] *= k_f * exp(-(-g_RT[1] + g_RT[5] - g_RT[11] + g_RT[21])); + // reaction 115: HCCO + O => 2 CO + H + k_f = 100000000; + qf[116] *= k_f; + qr[116] *= k_f * exp(-(g_RT[3] - g_RT[5] - 2.000000 * g_RT[11] + g_RT[21])) * + (refCinv); + // reaction 116: HCCO + O2 => 2 CO + OH + k_f = 42000 * exp(-(429.369620097877) * invT); + qf[117] *= k_f; + qr[117] *= k_f * exp(-(-g_RT[6] + g_RT[8] - 2.000000 * g_RT[11] + g_RT[21])) * + (refCinv); + // reaction 117: 2 HCCO => C2H2 + 2 CO + k_f = 10000000; + qf[118] *= k_f; + qr[118] *= k_f * + exp(-(-2.000000 * g_RT[11] + 2.000000 * g_RT[21] - g_RT[22])) * + (refCinv); + // reaction 118: C2H2 + HCCO => C3H3 + CO + k_f = 100000 * exp(-(1509.40845341457) * invT); + qf[119] *= k_f; + qr[119] *= k_f * exp(-(-g_RT[11] + g_RT[21] + g_RT[22] - g_RT[23])); + // reaction 119: CH3 + HCCO => C2H4 + CO + k_f = 50000000; + qf[120] *= k_f; + qr[120] *= k_f * exp(-(-g_RT[11] + g_RT[14] - g_RT[18] + g_RT[21])); + // reaction 120: HCCO + OH => 2 HCO + k_f = 10000000; + qf[121] *= k_f; + qr[121] *= k_f * exp(-(g_RT[6] - 2.000000 * g_RT[12] + g_RT[21])); + // reaction 121: C3H3 + H <=> P-C3H4 + k_f = 7.94e+23 * exp((-5.06) * logT - (2446.32743480975) * invT); + qf[122] *= k_f; + qr[122] *= k_f * exp(-(g_RT[5] + g_RT[23] - g_RT[27])) * (refC); + // reaction 122: C3H3 + H <=> A-C3H4 + k_f = 3.16e+23 * exp((-5) * logT - (2370.55306927287) * invT); + qf[123] *= k_f; + qr[123] *= k_f * exp(-(g_RT[5] + g_RT[23] - g_RT[28])) * (refC); + // reaction 123: C3H3 + OH => C2H4 + CO + k_f = 1280 * exp((0.73) * logT - (1297.73036294382) * invT); + qf[124] *= k_f; + qr[124] *= k_f * exp(-(g_RT[6] - g_RT[11] - g_RT[18] + g_RT[23])); + // reaction 124: C3H3 + O => C2H2 + CO + H + k_f = 69500000; + qf[125] *= k_f; + qr[125] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[11] - g_RT[22] + g_RT[23])) * + (refCinv); + // reaction 125: C3H3 + O2 => CH3 + 2 CO + k_f = 0.17 * exp((1.7) * logT - (755.308086706252) * invT); + qf[126] *= k_f; + qr[126] *= k_f * exp(-(g_RT[8] - 2.000000 * g_RT[11] - g_RT[14] + g_RT[23])) * + (refCinv); + // reaction 126: C3H3 + HO2 => C2H3 + CO + OH + k_f = 800000; + qf[127] *= k_f; + qr[127] *= k_f * exp(-(-g_RT[6] + g_RT[9] - g_RT[11] - g_RT[17] + g_RT[23])) * + (refCinv); + // reaction 127: 2 C3H3 <=> A1 + k_f = 1.87e+40 * exp((-9.84) * logT - (8456.29942834876) * invT); + qf[128] *= k_f; + qr[128] *= k_f * exp(-(2.000000 * g_RT[23] - g_RT[29])) * (refC); + // reaction 128: 2 C3H3 <=> A1- + H + k_f = 5.77e+31 * exp((-7) * logT - (15854.2134365104) * invT); + qf[129] *= k_f; + qr[129] *= k_f * exp(-(-g_RT[5] + 2.000000 * g_RT[23] - g_RT[30])); + // reaction 129: C2H2 + C3H3 <=> C5H5 + k_f = 235000 * exp(-(5029.76128238465) * invT); + qf[130] *= k_f; + qr[130] *= k_f * exp(-(g_RT[22] + g_RT[23] - g_RT[31])) * (refC); + // reaction 130: H + P-C3H4 <=> C2H2 + CH3 + k_f = 3460000 * exp((0.44) * logT - (2749.40980045727) * invT); + qf[131] *= k_f; + qr[131] *= k_f * exp(-(g_RT[5] - g_RT[14] - g_RT[22] + g_RT[27])); + // reaction 131: H + P-C3H4 <=> C3H3 + H2 + k_f = 0.085 * exp((2.7) * logT - (2888.92662105163) * invT); + qf[132] *= k_f; + qr[132] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[23] + g_RT[27])); + // reaction 132: OH + P-C3H4 => C3H3 + H2O + k_f = 0.805 * exp((2.22) * logT - (372.843292028033) * invT); + qf[133] *= k_f; + qr[133] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[23] + g_RT[27])); + // reaction 133: CH3 + P-C3H4 => C3H3 + CH4 + k_f = 422000000 * exp(-(11199.6957896497) * invT); + qf[134] *= k_f; + qr[134] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[23] + g_RT[27])); + // reaction 134: O + P-C3H4 => CH3 + HCCO + k_f = 4.05 * exp((2) * logT - (956.161986695548) * invT); + qf[135] *= k_f; + qr[135] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[21] + g_RT[27])); + // reaction 135: O + P-C3H4 => C2H4 + CO + k_f = 6.25 * exp((2) * logT - (956.161986695548) * invT); + qf[136] *= k_f; + qr[136] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[18] + g_RT[27])); + // reaction 136: OH + P-C3H4 => C2H5 + CO + k_f = 1280 * exp((0.73) * logT - (1297.73036294382) * invT); + qf[137] *= k_f; + qr[137] *= k_f * exp(-(g_RT[6] - g_RT[11] - g_RT[19] + g_RT[27])); + // reaction 137: A-C3H4 + H <=> C2H2 + CH3 + k_f = 89500000 * exp((-0.02) * logT - (5661.1874903031) * invT); + qf[138] *= k_f; + qr[138] *= k_f * exp(-(g_RT[5] - g_RT[14] - g_RT[22] + g_RT[28])); + // reaction 138: A-C3H4 <=> P-C3H4 + k_f = 7.76e+39 * exp((-7.8) * logT - (39475.5660453833) * invT); + qf[139] *= k_f; + qr[139] *= k_f * exp(-(-g_RT[27] + g_RT[28])); + // reaction 139: A-C3H4 + H <=> H + P-C3H4 + k_f = 2470000000 * exp((-0.33) * logT - (3238.91381211881) * invT); + qf[140] *= k_f; + qr[140] *= k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[27] + g_RT[28])); + // reaction 140: A-C3H4 + H => C3H3 + H2 + k_f = 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); + qf[141] *= k_f; + qr[141] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[23] + g_RT[28])); + // reaction 141: A-C3H4 + OH => C3H3 + H2O + k_f = 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); + qf[142] *= k_f; + qr[142] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[23] + g_RT[28])); + // reaction 142: A-C3H4 + CH3 => C3H3 + CH4 + k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); + qf[143] *= k_f; + qr[143] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[23] + g_RT[28])); + // reaction 143: A-C3H4 + H <=> A-C3H5 + k_f = 2.01e+43 * exp((-10.77) * logT - (9874.30360658656) * invT); + qf[144] *= k_f; + qr[144] *= k_f * exp(-(g_RT[5] - g_RT[24] + g_RT[28])) * (refC); + // reaction 144: A-C3H5 + H => A-C3H4 + H2 + k_f = 0.00956 * exp((2.8) * logT - (1656.14140099657) * invT); + qf[145] *= k_f; + qr[145] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[24] - g_RT[28])); + // reaction 145: A-C3H5 + OH => A-C3H4 + H2O + k_f = 6030000; + qf[146] *= k_f; + qr[146] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[24] - g_RT[28])); + // reaction 146: A-C3H5 + CH3 => A-C3H4 + CH4 + k_f = 486000 * exp((-0.32) * logT - (-66.1478307200304) * invT); + qf[147] *= k_f; + qr[147] *= k_f * exp(-(g_RT[14] - g_RT[16] + g_RT[24] - g_RT[28])); + // reaction 147: A-C3H5 + O2 => C2H2 + CH2O + OH + k_f = 971000000000000 * exp((-2.7) * logT - (12570.7951424678) * invT); + qf[148] *= k_f; + qr[148] *= k_f * exp(-(-g_RT[6] + g_RT[8] - g_RT[13] - g_RT[22] + g_RT[24])) * + (refCinv); + // reaction 148: A-C3H5 + C3H3 => A1 + 2 H + k_f = 2.16e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + qf[149] *= k_f; + qr[149] *= k_f * + exp(-(-2.000000 * g_RT[5] + g_RT[23] + g_RT[24] - g_RT[29])) * + (refCinv); + // reaction 149: C3H6 + H (+M) <=> N-C3H7 (+M) + k_f = 306000000 * exp((-0.37) * logT - (2028.9846930246) * invT); + Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + (2.6) * sc[15] + + sc[16] + (2) * sc[26]; + redP = Corr / k_f * 6.26e+26 * exp(-6.66 * logT - (3522.75820463262) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 0.000763358778625954) + exp(-48100 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[11] *= Corr * k_f; + qr[11] *= Corr * k_f * exp(-(g_RT[5] - g_RT[25] + g_RT[32])) * (refC); + // reaction 150: C3H6 <=> C2H3 + CH3 + k_f = 4.04e+42 * exp((-7.67) * logT - (56275.1122459411) * invT); + qf[150] *= k_f; + qr[150] *= k_f * exp(-(-g_RT[14] - g_RT[17] + g_RT[32])) * (refCinv); + // reaction 151: A-C3H5 + H <=> C3H6 + k_f = 5.93e+48 * exp((-11.76) * logT - (11850.3700350351) * invT); + qf[151] *= k_f; + qr[151] *= k_f * exp(-(g_RT[5] + g_RT[24] - g_RT[32])) * (refC); + // reaction 152: C3H6 + H <=> C2H4 + CH3 + k_f = 8e+15 * exp((-2.39) * logT - (5626.30954319617) * invT); + qf[152] *= k_f; + qr[152] *= k_f * exp(-(g_RT[5] - g_RT[14] - g_RT[18] + g_RT[32])); + // reaction 153: C3H6 + O => 2 CH3 + CO + k_f = 120 * exp((1.6) * logT - (164.773265051097) * invT); + qf[153] *= k_f; + qr[153] *= k_f * exp(-(g_RT[3] - g_RT[11] - 2.000000 * g_RT[14] + g_RT[32])) * + (refCinv); + // reaction 154: C3H6 + O => C2H5 + HCO + k_f = 35 * exp((1.6) * logT - (-489.504011661541) * invT); + qf[154] *= k_f; + qr[154] *= k_f * exp(-(g_RT[3] - g_RT[12] - g_RT[19] + g_RT[32])); + // reaction 155: C3H6 + H => A-C3H5 + H2 + k_f = 0.66 * exp((2.54) * logT - (3400.07901367609) * invT); + qf[155] *= k_f; + qr[155] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[24] + g_RT[32])); + // reaction 156: C3H6 + O => A-C3H5 + OH + k_f = 0.0965 * exp((2.68) * logT - (1870.22486712987) * invT); + qf[156] *= k_f; + qr[156] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[24] + g_RT[32])); + // reaction 157: C3H6 + OH => A-C3H5 + H2O + k_f = 200 * exp((1.46) * logT - (270.609794203146) * invT); + qf[157] *= k_f; + qr[157] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[24] + g_RT[32])); + // reaction 158: C3H6 + CH3 => A-C3H5 + CH4 + k_f = 4.52e-07 * exp((3.65) * logT - (3599.73022583411) * invT); + qf[158] *= k_f; + qr[158] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[24] + g_RT[32])); + // reaction 159: C4H8 + H => C2H4 + C2H5 + k_f = 7680000 * exp((0.11) * logT - (744.483896224792) * invT); + qf[159] *= k_f; + qr[159] *= k_f * exp(-(g_RT[5] - g_RT[18] - g_RT[19] + g_RT[33])); + // reaction 160: C4H8 => A-C3H5 + CH3 + k_f = 5e+15 * exp(-(35727.9001841359) * invT); + qf[160] *= k_f; + qr[160] *= k_f * exp(-(-g_RT[14] - g_RT[24] + g_RT[33])) * (refCinv); + // reaction 161: C5H5 + HO2 => C5H6 + O2 + k_f = 2561000 * exp((0.06) * logT - (1568.34015714696) * invT); + qf[161] *= k_f; + qr[161] *= k_f * exp(-(-g_RT[8] + g_RT[9] + g_RT[31] - g_RT[34])); + // reaction 162: 2 C5H5 => A2 + 2 H + k_f = 6.39e+23 * exp((-4.03) * logT - (17716.0144566547) * invT); + qf[162] *= k_f; + qr[162] *= k_f * + exp(-(-2.000000 * g_RT[5] + 2.000000 * g_RT[31] - g_RT[35])) * + (refCinv); + // reaction 163: C5H5 + O => C2H2 + C2H3 + CO + k_f = 70000000; + qf[163] *= k_f; + qr[163] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[17] - g_RT[22] + g_RT[31])) * + (refCinv); + // reaction 164: C5H5 + HO2 => C2H2 + C2H3 + CO + OH + k_f = 6.776e+23 * exp((-4.7) * logT - (5866.85214161749) * invT); + qf[164] *= k_f; + qr[164] *= + k_f * + exp(-(-g_RT[6] + g_RT[9] - g_RT[11] - g_RT[17] - g_RT[22] + g_RT[31])) * + ((refCinv * refCinv)); + // reaction 165: C5H5 + HO2 => 2 C2H2 + CO + H2O + k_f = 1.19e+27 * exp((-6.52) * logT - (6743.63169928234) * invT); + qf[165] *= k_f; + qr[165] *= + k_f * + exp(-(-g_RT[7] + g_RT[9] - g_RT[11] - 2.000000 * g_RT[22] + g_RT[31])) * + ((refCinv * refCinv)); + // reaction 166: C5H5 + OH => C2H2 + C2H3 + CO + H + k_f = 30200000; + qf[166] *= k_f; + qr[166] *= + k_f * + exp(-(-g_RT[5] + g_RT[6] - g_RT[11] - g_RT[17] - g_RT[22] + g_RT[31])) * + ((refCinv * refCinv)); + // reaction 167: C5H6 <=> C5H5 + H + k_f = 1.73e+68 * exp((-15.16) * logT - (58560.2744791936) * invT); + qf[167] *= k_f; + qr[167] *= k_f * exp(-(-g_RT[5] - g_RT[31] + g_RT[34])) * (refCinv); + // reaction 168: C5H6 + H => C5H5 + H2 + k_f = 28000000 * exp(-(1136.56516138654) * invT); + qf[168] *= k_f; + qr[168] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[31] + g_RT[34])); + // reaction 169: C5H6 + H => A-C3H5 + C2H2 + k_f = 660000000 * exp(-(6212.03361352623) * invT); + qf[169] *= k_f; + qr[169] *= k_f * exp(-(g_RT[5] - g_RT[22] - g_RT[24] + g_RT[34])); + // reaction 170: C5H6 + O => C5H5 + OH + k_f = 0.0477 * exp((2.71) * logT - (556.859562379503) * invT); + qf[170] *= k_f; + qr[170] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[31] + g_RT[34])); + // reaction 171: C5H6 + OH => C5H5 + H2O + k_f = 3.08 * exp((2) * logT); + qf[171] *= k_f; + qr[171] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[31] + g_RT[34])); + // reaction 172: C5H6 + CH3 => C5H5 + CH4 + k_f = 1.8e-07 * exp((4) * logT); + qf[172] *= k_f; + qr[172] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[31] + g_RT[34])); + // reaction 173: C5H10 + H => C5H11 + k_f = 7100000 * exp((0.12) * logT - (734.862393574606) * invT); + qf[173] *= k_f; + qr[173] *= k_f * exp(-(g_RT[5] + g_RT[36] - g_RT[37])) * (refC); + // reaction 174: C5H10 => A-C3H5 + C2H5 + k_f = 9.17e+20 * exp((-1.63) * logT - (37232.5029183921) * invT); + qf[174] *= k_f; + qr[174] *= k_f * exp(-(-g_RT[19] - g_RT[24] + g_RT[36])) * (refCinv); + // reaction 175: C5H11 => C2H4 + N-C3H7 + k_f = 7.46e+21 * exp((-2.61) * logT - (16116.4044158946) * invT); + qf[175] *= k_f; + qr[175] *= k_f * exp(-(-g_RT[18] - g_RT[25] + g_RT[37])) * (refCinv); + // reaction 176: C5H11 => C5H10 + H + k_f = 846000000000000 * exp((-0.47) * logT - (18929.5566714094) * invT); + qf[176] *= k_f; + qr[176] *= k_f * exp(-(-g_RT[5] - g_RT[36] + g_RT[37])) * (refCinv); + // reaction 177: C5H11 => C2H5 + C3H6 + k_f = 3.15e-19 * exp((8.84) * logT - (3575.67646920865) * invT); + qf[177] *= k_f; + qr[177] *= k_f * exp(-(-g_RT[19] - g_RT[32] + g_RT[37])) * (refCinv); + // reaction 178: A1- + O2 => C5H5 + CO + O + k_f = 26000000 * exp(-(3080.15901839074) * invT); + qf[178] *= k_f; + qr[178] *= k_f * exp(-(-g_RT[3] + g_RT[8] - g_RT[11] + g_RT[30] - g_RT[31])) * + (refCinv); + // reaction 179: A1- + O2 => 2 C2H2 + 2 CO + H + k_f = 30000000 * exp(-(4518.60888976019) * invT); + qf[179] *= k_f; + qr[179] *= k_f * + exp( + -(-g_RT[5] + g_RT[8] - 2.000000 * g_RT[11] - + 2.000000 * g_RT[22] + g_RT[30])) * + ((refCinv * refCinv * refCinv)); + // reaction 180: A1- + O => C5H5 + CO + k_f = 100000000; + qf[180] *= k_f; + qr[180] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[30] - g_RT[31])); + // reaction 181: A1- + OH => C5H6 + CO + k_f = 30000000; + qf[181] *= k_f; + qr[181] *= k_f * exp(-(g_RT[6] - g_RT[11] + g_RT[30] - g_RT[34])); + // reaction 182: A1- + HO2 => C5H5 + CO + OH + k_f = 30000000; + qf[182] *= k_f; + qr[182] *= k_f * exp(-(-g_RT[6] + g_RT[9] - g_RT[11] + g_RT[30] - g_RT[31])) * + (refCinv); + // reaction 183: A1- + C2H2 <=> A1C2H2 + k_f = 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); + qf[183] *= k_f; + qr[183] *= k_f * exp(-(g_RT[22] + g_RT[30] - g_RT[38])) * (refC); + // reaction 184: A1 <=> A1- + H + k_f = 1.29e+61 * exp((-12.48) * logT - (74519.1217570248) * invT); + qf[184] *= k_f; + qr[184] *= k_f * exp(-(-g_RT[5] + g_RT[29] - g_RT[30])) * (refCinv); + // reaction 185: A1 + H => A1- + H2 + k_f = 602 * exp((1.8) * logT - (8228.98639607145) * invT); + qf[185] *= k_f; + qr[185] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[29] - g_RT[30])); + // reaction 186: A1 + OH => A1- + H2O + k_f = 0.000403 * exp((3.33) * logT - (732.451985745402) * invT); + qf[186] *= k_f; + qr[186] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[29] - g_RT[30])); + // reaction 187: A1 + CH3 => A1- + CH4 + k_f = 2.752e-08 * exp((4.46) * logT - (6862.70282674505) * invT); + qf[187] *= k_f; + qr[187] *= k_f * exp(-(g_RT[14] - g_RT[16] + g_RT[29] - g_RT[30])); + // reaction 188: A1 + O => C5H5 + CO + H + k_f = 22200000 * exp(-(2280.35148192738) * invT); + qf[188] *= k_f; + qr[188] *= k_f * exp(-(g_RT[3] - g_RT[5] - g_RT[11] + g_RT[29] - g_RT[31])) * + (refCinv); + // reaction 189: A1 + OH => C5H6 + CO + H + k_f = 0.000132 * exp((3.25) * logT - (2813.15225551476) * invT); + qf[189] *= k_f; + qr[189] *= k_f * exp(-(-g_RT[5] + g_RT[6] - g_RT[11] + g_RT[29] - g_RT[34])) * + (refCinv); + // reaction 190: A1CH2 <=> C2H2 + C5H5 + k_f = 820000000000000 * exp(-(40597.7039849612) * invT); + qf[190] *= k_f; + qr[190] *= k_f * exp(-(-g_RT[22] - g_RT[31] + g_RT[39])) * (refCinv); + // reaction 191: A1CH2 + H <=> A1- + CH3 + k_f = 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); + qf[191] *= k_f; + qr[191] *= k_f * exp(-(g_RT[5] - g_RT[14] - g_RT[30] + g_RT[39])); + // reaction 192: A1CH2 + O => A1CHO + H + k_f = 331000000; + qf[192] *= k_f; + qr[192] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[39] - g_RT[40])); + // reaction 193: A1CH2 + HO2 => A1CHO + H + OH + k_f = 10600000000 * exp((-0.94) * logT - (1270.06854282453) * invT); + qf[193] *= k_f; + qr[193] *= k_f * exp(-(-g_RT[5] - g_RT[6] + g_RT[9] + g_RT[39] - g_RT[40])) * + (refCinv); + // reaction 194: A1CH2 + C3H3 => A2 + 2 H + k_f = 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + qf[194] *= k_f; + qr[194] *= k_f * + exp(-(-2.000000 * g_RT[5] + g_RT[23] - g_RT[35] + g_RT[39])) * + (refCinv); + // reaction 195: A1CH3 + H <=> A1 + CH3 + k_f = 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); + qf[195] *= k_f; + qr[195] *= k_f * exp(-(g_RT[5] - g_RT[14] - g_RT[29] + g_RT[41])); + // reaction 196: A1CH3 <=> A1CH2 + H + k_f = 1.25e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); + qf[196] *= k_f; + qr[196] *= k_f * exp(-(-g_RT[5] - g_RT[39] + g_RT[41])) * (refCinv); + // reaction 197: A1CH3 <=> A1- + CH3 + k_f = 2.16e+29 * exp((-3.58) * logT - (55436.818698877) * invT); + qf[197] *= k_f; + qr[197] *= k_f * exp(-(-g_RT[14] - g_RT[30] + g_RT[41])) * (refCinv); + // reaction 198: A1CH3 + H => A1CH2 + H2 + k_f = 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); + qf[198] *= k_f; + qr[198] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[39] + g_RT[41])); + // reaction 199: A1CH3 + OH => A1CH2 + H2O + k_f = 16200000 * exp(-(1393.95042161234) * invT); + qf[199] *= k_f; + qr[199] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[39] + g_RT[41])); + // reaction 200: A1CH3 + CH3 => A1CH2 + CH4 + k_f = 422000000 * exp(-(11199.6957896497) * invT); + qf[200] *= k_f; + qr[200] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[39] + g_RT[41])); + // reaction 201: C7H15 => C2H4 + C5H11 + k_f = 1890000000000 * exp((0.02) * logT - (13981.583193718) * invT); + qf[201] *= k_f; + qr[201] *= k_f * exp(-(-g_RT[18] - g_RT[37] + g_RT[42])) * (refCinv); + // reaction 202: C7H15 => C2H4 + C2H5 + C3H6 + k_f = 7.73e+18 * exp((-1.75) * logT - (16089.9452836066) * invT); + qf[202] *= k_f; + qr[202] *= k_f * exp(-(-g_RT[18] - g_RT[19] - g_RT[32] + g_RT[42])) * + ((refCinv * refCinv)); + // reaction 203: C7H15 => C4H8 + N-C3H7 + k_f = 2.53e+18 * exp((-1.65) * logT - (15943.2123360246) * invT); + qf[203] *= k_f; + qr[203] *= k_f * exp(-(-g_RT[25] - g_RT[33] + g_RT[42])) * (refCinv); + // reaction 204: C7H15 => C2H5 + C5H10 + k_f = 2.49e+16 * exp((-1.18) * logT - (14853.5520000577) * invT); + qf[204] *= k_f; + qr[204] *= k_f * exp(-(-g_RT[19] - g_RT[36] + g_RT[42])) * (refCinv); + // reaction 205: N-C7H16 => C2H5 + C5H11 + k_f = 8.1e+77 * exp((-17.62) * logT - (60586.8537965557) * invT); + qf[205] *= k_f; + qr[205] *= k_f * exp(-(-g_RT[19] - g_RT[37] + g_RT[43])) * (refCinv); + // reaction 206: N-C7H16 => C2H4 + C2H5 + N-C3H7 + k_f = 1.42e+78 * exp((-17.71) * logT - (60738.3974954627) * invT); + qf[206] *= k_f; + qr[206] *= k_f * exp(-(-g_RT[18] - g_RT[19] - g_RT[25] + g_RT[43])) * + ((refCinv * refCinv)); + // reaction 207: H + N-C7H16 => C7H15 + H2 + k_f = 1.75 * exp((2.6) * logT - (2194.95561374032) * invT); + qf[207] *= k_f; + qr[207] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[42] + g_RT[43])); + // reaction 208: N-C7H16 + O => C7H15 + OH + k_f = 0.172 * exp((2.81) * logT - (1137.76784921781) * invT); + qf[208] *= k_f; + qr[208] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[42] + g_RT[43])); + // reaction 209: N-C7H16 + OH => C7H15 + H2O + k_f = 740 * exp((1.5) * logT - (129.895317944172) * invT); + qf[209] *= k_f; + qr[209] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[42] + g_RT[43])); + // reaction 210: CH3 + N-C7H16 => C7H15 + CH4 + k_f = 0.0146 * exp((2.57) * logT - (3489.08294535697) * invT); + qf[210] *= k_f; + qr[210] *= k_f * exp(-(g_RT[14] - g_RT[16] - g_RT[42] + g_RT[43])); + // reaction 211: A1CHO => A1- + HCO + k_f = 2.61e+15 * exp((0.15) * logT - (40533.9564977371) * invT); + qf[211] *= k_f; + qr[211] *= k_f * exp(-(-g_RT[12] - g_RT[30] + g_RT[40])) * (refCinv); + // reaction 212: A1CHO + H => A1- + CO + H2 + k_f = 2050 * exp((1.16) * logT - (1209.93415126087) * invT); + qf[212] *= k_f; + qr[212] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[11] - g_RT[30] + g_RT[40])) * + (refCinv); + // reaction 213: A1CHO + CH3 => A1- + CH4 + CO + k_f = 2.72 * exp((1.77) * logT - (2979.12820839713) * invT); + qf[213] *= k_f; + qr[213] *= k_f * + exp(-(-g_RT[11] + g_RT[14] - g_RT[16] - g_RT[30] + g_RT[40])) * + (refCinv); + // reaction 214: A1C2H* + C2H2 <=> A2- + k_f = 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); + qf[214] *= k_f; + qr[214] *= k_f * exp(-(g_RT[22] + g_RT[44] - g_RT[45])) * (refC); + // reaction 215: A1C2H* + C2H4 <=> A2 + H + k_f = 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + qf[215] *= k_f; + qr[215] *= k_f * exp(-(-g_RT[5] + g_RT[18] - g_RT[35] + g_RT[44])); + // reaction 216: A1C2H <=> A1C2H* + H + k_f = 2.1e+60 * exp((-12.4) * logT - (74514.3110056997) * invT); + qf[216] *= k_f; + qr[216] *= k_f * exp(-(-g_RT[5] - g_RT[44] + g_RT[46])) * (refCinv); + // reaction 217: A1C2H + H <=> A1C2H* + H2 + k_f = 132 * exp((1.88) * logT - (8464.71824316767) * invT); + qf[217] *= k_f; + qr[217] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[44] + g_RT[46])); + // reaction 218: A1C2H + OH <=> A1C2H* + H2O + k_f = 0.000134 * exp((3.33) * logT - (732.451985745402) * invT); + qf[218] *= k_f; + qr[218] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[44] + g_RT[46])); + // reaction 219: A1C2H2 <=> A1C2H + H + k_f = 1.34e+17 * exp((-0.86) * logT - (20751.6740252883) * invT); + qf[219] *= k_f; + qr[219] *= k_f * exp(-(-g_RT[5] + g_RT[38] - g_RT[46])) * (refCinv); + // reaction 220: A1C2H2 + C2H2 <=> A2 + H + k_f = 70910000 * exp((-0.26) * logT - (3523.9608924639) * invT); + qf[220] *= k_f; + qr[220] *= k_f * exp(-(-g_RT[5] + g_RT[22] - g_RT[35] + g_RT[38])); + // reaction 221: A2 <=> A2- + H + k_f = 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + qf[221] *= k_f; + qr[221] *= k_f * exp(-(-g_RT[5] + g_RT[35] - g_RT[45])) * (refCinv); + // reaction 222: A2 + H <=> A2- + H2 + k_f = 265 * exp((1.87) * logT - (8603.03237593075) * invT); + qf[222] *= k_f; + qr[222] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[35] - g_RT[45])); + // reaction 223: A2 + OH <=> A2- + H2O + k_f = 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); + qf[223] *= k_f; + qr[223] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[35] - g_RT[45])); +} + +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) +{ + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + const amrex::Real refC = 101325 / 8.31446 * invT; + const amrex::Real refCinv = 1 / refC; + + for (int i = 0; i < 47; ++i) { + wdot[i] = 0.0; + } + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 47; ++i) { + mixture += sc[i]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[47]; + gibbs(g_RT, T); + + { + // reaction 6: H + O2 (+M) => HO2 (+M) + const amrex::Real k_f = 5120000 * exp((0.44) * logT); + amrex::Real Corr = mixture + (-0.25) * sc[4] + (10.89) * sc[7] + + (-0.15) * sc[8] + (0.0900000000000001) * sc[11] + + (1.18) * sc[15]; + const amrex::Real redP = Corr / k_f * 63300000 * exp(-1.4 * logT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(0.0 + 0.5 * exp(-T * 1e-10) + exp(-10000000000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[5] * sc[8]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[5] + g_RT[8] - g_RT[9])) * (refC) * (0.0); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[8] -= qdot; + wdot[9] += qdot; + } + + { + // reaction 29: H2O + S-CH2 (+M) => CH2O + H2 (+M) + const amrex::Real k_f = + 482000000000 * exp((-1.16) * logT - (576.102567679875) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 1.88e+26 * exp(-6.36 * logT - 2536.52902215524 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3973 * exp(-T * 0.00480769230769231) + + 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[7]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[7] - g_RT[13])) * (0.0); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[7] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 35: CH3 + OH (+M) => CH2O + H2 (+M) + const amrex::Real k_f = + 2790000000000 * exp((-1.43) * logT - (669.912218519191) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 4e+24 * exp(-5.92 * logT - 1580.37206762635 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.588 * exp(-T * 0.00512820512820513) + + 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[6] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[13] + g_RT[14])) * (0.0); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 51: CO + O (+M) => CO2 (+M) + const amrex::Real k_f = 13600 * exp(-(1200.31264861068) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 1170000000000 * exp(-2.79 * logT - 2109.56477771991 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 1e-07) + exp(-10000000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[3] * sc[11]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[3] + g_RT[11] - g_RT[15])) * (refC) * (0.0); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[11] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 75: C2H2 + H (+M) <=> C2H3 (+M) + const amrex::Real k_f = + 17100 * exp((1.27) * logT - (1362.67550583257) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 6.34e+19 * exp(-4.66 * logT - 1902.69743857425 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.7878 * exp(-T * 1) + 0.2122 * exp(-T * -9.79431929480901e-05) + 0.0); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[5] * sc[22]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[5] - g_RT[17] + g_RT[22])) * (refC) * (sc[17]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[17] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 83: C2H3 + H (+M) => C2H4 (+M) + const amrex::Real k_f = + 6080000 * exp((0.27) * logT - (140.719508425632) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.57365497185 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.218 * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[5] * sc[17]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[5] + g_RT[17] - g_RT[18])) * (refC) * (0.0); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 93: C2H4 + H (+M) <=> C2H5 (+M) + const amrex::Real k_f = + 1370 * exp((1.46) * logT - (681.939096831924) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 2.03e+27 * exp(-6.64 * logT - 2903.35887502691 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 1.569 * exp(-T * 0.00334448160535117) + + -0.569 * exp(-T * -0.000109325461900077) + exp(-152.4 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[5] * sc[18]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[5] + g_RT[18] - g_RT[19])) * (refC) * (sc[19]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[18] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 101: C2H4 + CH3 (+M) <=> N-C3H7 (+M) + const amrex::Real k_f = + 2.55 * exp((1.6) * logT - (2868.48092791999) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 3e+51 * exp(-14.6 * logT - 9143.05430867243 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.8106 * exp(-T * 0.0036101083032491) + + 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[14] * sc[18]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[14] + g_RT[18] - g_RT[25])) * (refC) * (sc[25]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[18] -= qdot; + wdot[25] += qdot; + } + + { + // reaction 102: C2H5 + H (+M) <=> C2H6 (+M) + const amrex::Real k_f = + 521000000000 * exp((-0.99) * logT - (794.99678513827) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3363.99837873789 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.1578 * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[5] * sc[19]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[5] + g_RT[19] - g_RT[26])) * (refC) * (sc[26]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[19] -= qdot; + wdot[26] += qdot; + } + + { + // reaction 108: C2H6 (+M) <=> 2 CH3 (+M) + const amrex::Real k_f = + 1.88e+50 * exp((-9.72) * logT - (54016.4141771433) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 3.72e+59 * exp(-13.14 * logT - 51116.6633656102 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.61 * exp(-T * 0.01) + 0.39 * exp(-T * 0.000526315789473684) + + exp(-6000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[26]); + const amrex::Real qr = Corr * k_f * + exp(-(-2.000000 * g_RT[14] + g_RT[26])) * (refCinv) * + ((sc[14] * sc[14])); + const amrex::Real qdot = qf - qr; + wdot[14] += 2.000000 * qdot; + wdot[26] -= qdot; + } + + { + // reaction 113: HCCO (+M) => CH + CO (+M) + const amrex::Real k_f = + 2.255e+20 * exp((-1.44) * logT - (37606.5438660847) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 1.213e+29 * exp(-5.18 * logT - 38580.7461702494 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4243 * exp(-T * 0.00421940928270042) + + 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[21]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[10] - g_RT[11] + g_RT[21])) * (refCinv) * (0.0); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[11] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 149: C3H6 + H (+M) <=> N-C3H7 (+M) + const amrex::Real k_f = + 306000000 * exp((-0.37) * logT - (2028.9846930246) * invT); + amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 6.26e+26 * exp(-6.66 * logT - 3522.75820463262 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 0.000763358778625954) + exp(-48100 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[5] * sc[32]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[5] - g_RT[25] + g_RT[32])) * (refC) * (sc[25]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[25] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 32: CH3 + H (+M) <=> CH4 (+M) + const amrex::Real k_f = 69200000 * exp((0.18) * logT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[7] + (0.5) * sc[11] + sc[15] + + (2) * sc[16] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 3.47e+26 * exp(-6.3 * logT - 2553.36665179307 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[5] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[5] + g_RT[14] - g_RT[16])) * (refC) * (sc[16]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[14] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 2: H + O + M => OH + M + const amrex::Real k_f = 9430000 * exp((-1) * logT); + const amrex::Real Corr = mixture + sc[4] + (11) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real qf = Corr * k_f * (sc[3] * sc[5]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[3] + g_RT[5] - g_RT[6])) * (refC) * (0.0); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] -= qdot; + wdot[6] += qdot; + } + + { + // reaction 3: H + OH + M => H2O + M + const amrex::Real k_f = 44000000000 * exp((-2) * logT); + const amrex::Real Corr = mixture + sc[4] + (5.3) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real qf = Corr * k_f * (sc[5] * sc[6]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[5] + g_RT[6] - g_RT[7])) * (refC) * (0.0); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + } + + { + // reaction 60: HCO + M <=> CO + H + M + const amrex::Real k_f = + 187000000000 * exp((-1) * logT - (8554.92486267982) * invT); + const amrex::Real Corr = mixture + sc[4] + (-1) * sc[7] + (0.75) * sc[11] + + (2.6) * sc[15] + sc[16] + (2) * sc[26]; + const amrex::Real qf = Corr * k_f * (sc[12]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[5] - g_RT[11] + g_RT[12])) * + (refCinv) * (sc[5] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 61: HCO + H2O <=> CO + H + H2O + const amrex::Real k_f = + 2240000000000 * exp((-1) * logT - (8554.92486267982) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[12]); + const amrex::Real qr = k_f * exp(-(-g_RT[5] - g_RT[11] + g_RT[12])) * + (refCinv) * (sc[5] * sc[7] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 0: N2 + S-CH2 <=> N2 + T-CH2 + const amrex::Real k_f = 15000000 * exp(-(301.879677816251) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[1]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[1] - g_RT[2])) * (sc[0] * sc[2]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[2] += qdot; + } + + { + // reaction 1: H2 + O <=> H + OH + const amrex::Real k_f = + 0.0459 * exp((2.7) * logT - (3149.91491260459) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[4]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] + g_RT[4] - g_RT[5] - g_RT[6])) * (sc[5] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] += qdot; + } + + { + // reaction 4: H2 + OH <=> H + H2O + const amrex::Real k_f = + 173 * exp((1.51) * logT - (1725.89729521042) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[6] - g_RT[7])) * (sc[5] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + } + + { + // reaction 5: 2 OH <=> H2O + O + const amrex::Real k_f = + 0.0397 * exp((2.4) * logT - (-1061.9985158476) * invT); + const amrex::Real qf = k_f * ((sc[6] * sc[6])); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])) * (sc[3] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= 2.000000 * qdot; + wdot[7] += qdot; + } + + { + // reaction 7: H + O2 <=> O + OH + const amrex::Real k_f = + 26400000000 * exp((-0.67) * logT - (8575.37055581147) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[8]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[5] - g_RT[6] + g_RT[8])) * (sc[3] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[5] -= qdot; + wdot[6] += qdot; + wdot[8] -= qdot; + } + + { + // reaction 8: H + HO2 => H2 + O2 + const amrex::Real k_f = + 3.649 * exp((2.07) * logT - (-549.643435391863) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[9]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[8] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 9: H + HO2 => H2O + O + const amrex::Real k_f = 3970000 * exp(-(337.965344921108) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[9]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[5] -= qdot; + wdot[7] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 10: H + HO2 => 2 OH + const amrex::Real k_f = 74900000 * exp(-(319.925027452009) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[9]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[6] += 2.000000 * qdot; + wdot[9] -= qdot; + } + + { + // reaction 11: HO2 + O => O2 + OH + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[3] * sc[9]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[8] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 12: HO2 + OH => H2O + O2 + const amrex::Real k_f = 23800000 * exp(-(-251.366788902774) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[9]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[8] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 13: HO2 + OH => H2O + O2 + const amrex::Real k_f = 10000000000 * exp(-(8720.90081556219) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[9]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[8] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 14: CH + O => CO + H + const amrex::Real k_f = 57000000; + const amrex::Real qf = k_f * (sc[3] * sc[10]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[10] -= qdot; + wdot[11] += qdot; + } + + { + // reaction 15: CH + OH => H + HCO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[6] * sc[10]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[6] -= qdot; + wdot[10] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 16: CH + H2 <=> H + T-CH2 + const amrex::Real k_f = 108000000 * exp(-(1564.73209365314) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[5] + g_RT[10])) * (sc[2] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 17: CH + H2O => CH2O + H + const amrex::Real k_f = 5710000 * exp(-(-380.059419015673) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[10]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[7] -= qdot; + wdot[10] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 18: CH + O2 => HCO + O + const amrex::Real k_f = 67100000; + const amrex::Real qf = k_f * (sc[8] * sc[10]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[8] -= qdot; + wdot[10] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 19: O + T-CH2 => H + HCO + const amrex::Real k_f = 80000000; + const amrex::Real qf = k_f * (sc[2] * sc[3]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[12] += qdot; + } + + { + // reaction 20: OH + T-CH2 => CH2O + H + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[2] * sc[6]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[6] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 21: OH + T-CH2 <=> CH + H2O + const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.40845341457) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[7] - g_RT[10])) * (sc[7] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[10] += qdot; + } + + { + // reaction 22: H2 + T-CH2 <=> CH3 + H + const amrex::Real k_f = 0.5 * exp((2) * logT - (3638.21623643486) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[4]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[4] - g_RT[5] - g_RT[14])) * (sc[5] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[14] += qdot; + } + + { + // reaction 23: O2 + T-CH2 => CO2 + 2 H + const amrex::Real k_f = 5800000 * exp(-(755.308086706252) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[8]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += 2.000000 * qdot; + wdot[8] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 24: O2 + T-CH2 => CH2O + O + const amrex::Real k_f = 2400000 * exp(-(755.308086706252) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[8]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[8] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 25: O2 + T-CH2 => CO + H + OH + const amrex::Real k_f = 5000000 * exp(-(755.308086706252) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[8]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[6] += qdot; + wdot[8] -= qdot; + wdot[11] += qdot; + } + + { + // reaction 26: H2 + S-CH2 <=> CH3 + H + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[1] * sc[4]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] + g_RT[4] - g_RT[5] - g_RT[14])) * (sc[5] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[14] += qdot; + } + + { + // reaction 27: O2 + S-CH2 => CO + H + OH + const amrex::Real k_f = 28000000; + const amrex::Real qf = k_f * (sc[1] * sc[8]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[5] += qdot; + wdot[6] += qdot; + wdot[8] -= qdot; + wdot[11] += qdot; + } + + { + // reaction 28: O2 + S-CH2 => CO + H2O + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[1] * sc[8]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[8] -= qdot; + wdot[11] += qdot; + } + + { + // reaction 30: H2O + S-CH2 <=> H2O + T-CH2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[1] * sc[7]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[7] - g_RT[7])) * (sc[2] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[7] -= qdot; + wdot[7] += qdot; + } + + { + // reaction 31: H2O + S-CH2 => CH2O + H2 + const amrex::Real k_f = + 68200 * exp((0.25) * logT - (-470.261006361169) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[7]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[7] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 33: CH3 + O => CH2O + H + const amrex::Real k_f = 50600000; + const amrex::Real qf = k_f * (sc[3] * sc[14]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 34: CH3 + O => CO + H + H2 + const amrex::Real k_f = 33700000; + const amrex::Real qf = k_f * (sc[3] * sc[14]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 36: CH3 + OH <=> H2O + T-CH2 + const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.76141949435) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[6] - g_RT[7] + g_RT[14])) * (sc[2] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 37: CH3 + OH <=> H2O + S-CH2 + const amrex::Real k_f = + 644000000000 * exp((-1.34) * logT - (713.208980445029) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[6] - g_RT[7] + g_RT[14])) * (sc[1] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 38: CH3 + O2 => CH2O + H + O + const amrex::Real k_f = 13800000 * exp(-(15338.2452603942) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[14]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[5] += qdot; + wdot[8] -= qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 39: CH3 + O2 => CH2O + OH + const amrex::Real k_f = 587000 * exp(-(6964.93129240328) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[14]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[8] -= qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 40: CH3 + HO2 => CH2O + H + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[9] * sc[14]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[6] += qdot; + wdot[9] -= qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 41: CH3 + HO2 => CH4 + O2 + const amrex::Real k_f = 3610000; + const amrex::Real qf = k_f * (sc[9] * sc[14]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] += qdot; + wdot[9] -= qdot; + wdot[14] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 42: CH + CH3 => C2H3 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[10] * sc[14]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[10] -= qdot; + wdot[14] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 43: CH3 + T-CH2 => C2H4 + H + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[2] * sc[14]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[14] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 44: 2 CH3 <=> C2H5 + H + const amrex::Real k_f = + 6840000 * exp((0.1) * logT - (5334.04633586345) * invT); + const amrex::Real qf = k_f * ((sc[14] * sc[14])); + const amrex::Real qr = k_f * + exp(-(-g_RT[5] + 2.000000 * g_RT[14] - g_RT[19])) * + (sc[5] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[14] -= 2.000000 * qdot; + wdot[19] += qdot; + } + + { + // reaction 45: 2 CH3 => CH4 + S-CH2 + const amrex::Real k_f = + 2632000 * exp((-0.06) * logT - (6874.72970505778) * invT); + const amrex::Real qf = k_f * ((sc[14] * sc[14])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[14] -= 2.000000 * qdot; + wdot[16] += qdot; + } + + { + // reaction 46: CH4 + H <=> CH3 + H2 + const amrex::Real k_f = + 660 * exp((1.62) * logT - (5455.52283898871) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[16]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[14] + g_RT[16])) * (sc[4] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 47: CH4 + O <=> CH3 + OH + const amrex::Real k_f = + 1020 * exp((1.5) * logT - (4327.37649242108) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[14] + g_RT[16])) * (sc[6] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 48: CH4 + OH <=> CH3 + H2O + const amrex::Real k_f = 100 * exp((1.6) * logT - (1569.54284497824) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[14] + g_RT[16])) * (sc[7] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 49: CH + CH4 => C2H4 + H + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[10] * sc[16]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[10] -= qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 50: CH4 + T-CH2 <=> 2 CH3 + const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.40053953871) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[16]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - 2.000000 * g_RT[14] + g_RT[16])) * + ((sc[14] * sc[14])); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += 2.000000 * qdot; + wdot[16] -= qdot; + } + + { + // reaction 52: CO + OH <=> CO2 + H + const amrex::Real k_f = + 800000 * exp((0.14) * logT - (3699.55834799645) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[11] - g_RT[15])) * (sc[5] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[6] -= qdot; + wdot[11] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 53: CO + OH <=> CO2 + H + const amrex::Real k_f = + 87800 * exp((0.03) * logT - (-8.41881481891296) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[11] - g_RT[15])) * (sc[5] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[6] -= qdot; + wdot[11] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 54: CO + HO2 => CO2 + OH + const amrex::Real k_f = 30100000 * exp(-(11573.741769509) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[11]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[9] -= qdot; + wdot[11] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 55: CO + S-CH2 <=> CO + T-CH2 + const amrex::Real k_f = 9000000; + const amrex::Real qf = k_f * (sc[1] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[11] - g_RT[11])) * (sc[2] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[11] -= qdot; + wdot[11] += qdot; + } + + { + // reaction 56: H + HCO => CO + H2 + const amrex::Real k_f = 120000000; + const amrex::Real qf = k_f * (sc[5] * sc[12]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 57: HCO + O => CO + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[12]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 58: HCO + O => CO2 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[12]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[12] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 59: HCO + OH => CO + H2O + const amrex::Real k_f = 30200000; + const amrex::Real qf = k_f * (sc[6] * sc[12]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 62: HCO + O2 => CO + HO2 + const amrex::Real k_f = + 12000 * exp((0.81) * logT - (-365.627165040393) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[12]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[9] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 63: CH3 + HCO => CH4 + CO + const amrex::Real k_f = 26500000; + const amrex::Real qf = k_f * (sc[12] * sc[14]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[14] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 64: CH2O + H <=> H2 + HCO + const amrex::Real k_f = + 57.4 * exp((1.9) * logT - (1379.51816763706) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[12] + g_RT[13])) * (sc[4] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 65: CH2O + O => HCO + OH + const amrex::Real k_f = 39000000 * exp(-(1781.22093544899) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[13]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 66: CH2O + OH => H2O + HCO + const amrex::Real k_f = + 3430 * exp((1.18) * logT - (-224.907656614761) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[13]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 67: CH2O + CH3 => CH4 + HCO + const amrex::Real k_f = + 0.00332 * exp((2.81) * logT - (2949.0610126153) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[14]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[14] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 68: CH + CO2 => CO + HCO + const amrex::Real k_f = 190000000 * exp(-(7946.34972355557) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[15]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[12] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 69: CO2 + S-CH2 <=> CO2 + T-CH2 + const amrex::Real k_f = 7000000; + const amrex::Real qf = k_f * (sc[1] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[15] - g_RT[15])) * (sc[2] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[15] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 70: CO2 + S-CH2 => CH2O + CO + const amrex::Real k_f = 14000000; + const amrex::Real qf = k_f * (sc[1] * sc[15]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[11] += qdot; + wdot[13] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 71: C2H + O => CH + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[3] * sc[20]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[11] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 72: C2H + OH => H + HCCO + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[6] * sc[20]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[6] -= qdot; + wdot[20] -= qdot; + wdot[21] += qdot; + } + + { + // reaction 73: C2H + O2 => CO + HCO + const amrex::Real k_f = 10000000 * exp(-(-380.059419015673) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[20]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[11] += qdot; + wdot[12] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 74: C2H + H2 <=> C2H2 + H + const amrex::Real k_f = + 3.31 * exp((2.26) * logT - (453.423376723343) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[20] - g_RT[22])) * (sc[5] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[20] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 76: C2H2 + O => H + HCCO + const amrex::Real k_f = 8.1 * exp((2) * logT - (956.161986695548) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[22]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[21] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 77: C2H2 + O => CO + T-CH2 + const amrex::Real k_f = 12.5 * exp((2) * logT - (956.161986695548) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[22]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 78: C2H2 + O => C2H + OH + const amrex::Real k_f = + 33240000000 * exp((-0.44) * logT - (15447.6948852067) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[22]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[20] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 79: C2H2 + OH => C2H + H2O + const amrex::Real k_f = + 2.63 * exp((2.14) * logT - (8584.99205846165) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[22]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[20] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 80: C2H2 + OH => CH3 + CO + const amrex::Real k_f = + 7.53 * exp((1.55) * logT - (1059.59314018505) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[22]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[11] += qdot; + wdot[14] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 81: C2H2 + OH => CH3 + CO + const amrex::Real k_f = + 1280 * exp((0.73) * logT - (1297.73036294382) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[22]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[11] += qdot; + wdot[14] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 82: C2H2 + S-CH2 <=> C3H3 + H + const amrex::Real k_f = 190000000; + const amrex::Real qf = k_f * (sc[1] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[5] + g_RT[22] - g_RT[23])) * (sc[5] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[5] += qdot; + wdot[22] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 84: C2H3 + H => C2H2 + H2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[5] * sc[17]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[17] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 85: C2H3 + O => CH3 + CO + const amrex::Real k_f = + 10300000 * exp((0.21) * logT - (-215.286153964575) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[17]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[14] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 86: C2H3 + OH => C2H2 + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[6] * sc[17]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[17] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 87: C2H3 + O2 => C2H2 + HO2 + const amrex::Real k_f = + 1.34 * exp((1.61) * logT - (-193.637773001656) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[17]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[9] += qdot; + wdot[17] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 88: C2H3 + O2 => CH3 + CO + O + const amrex::Real k_f = + 303000 * exp((0.29) * logT - (6.0134391563664) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[17]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[8] -= qdot; + wdot[11] += qdot; + wdot[14] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 89: C2H3 + O2 => CH2O + HCO + const amrex::Real k_f = + 45800000000 * exp((-1.39) * logT - (511.15239262446) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[17]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[12] += qdot; + wdot[13] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 90: C2H3 + HCO => C2H4 + CO + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[12] * sc[17]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 91: C2H3 + CH3 => C2H2 + CH4 + const amrex::Real k_f = 9030000 * exp(-(-384.870170340766) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[17]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 92: C2H3 + CH3 <=> A-C3H5 + H + const amrex::Real k_f = + 1930000000000 * exp((-1.25) * logT - (3859.5158295558) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[17]); + const amrex::Real qr = k_f * + exp(-(-g_RT[5] + g_RT[14] + g_RT[17] - g_RT[24])) * + (sc[5] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[14] -= qdot; + wdot[17] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 94: C2H4 + H => C2H3 + H2 + const amrex::Real k_f = + 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[18]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 95: C2H4 + O => CH3 + CO + H + const amrex::Real k_f = + 7660 * exp((0.88) * logT - (573.697192017329) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[18]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[14] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 96: C2H4 + O => CH2O + T-CH2 + const amrex::Real k_f = + 0.0715 * exp((2.47) * logT - (467.855630698622) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[18]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[13] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 97: C2H4 + O => CH3 + HCO + const amrex::Real k_f = + 389 * exp((1.36) * logT - (446.207249735703) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[18]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 98: C2H4 + OH => C2H3 + H2O + const amrex::Real k_f = + 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[18]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 99: C2H4 + OH => CH2O + CH3 + const amrex::Real k_f = + 3.75e+30 * exp((-7.8) * logT - (3552.82540041446) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[18]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[13] += qdot; + wdot[14] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 100: C2H4 + CH3 => C2H3 + CH4 + const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[18]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 103: C2H5 + O => CH2O + CH3 + const amrex::Real k_f = + 31700000 * exp((0.03) * logT - (-198.448524326749) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[13] += qdot; + wdot[14] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 104: C2H5 + O2 => C2H4 + HO2 + const amrex::Real k_f = + 19.2 * exp((1.02) * logT - (-1023.51250524685) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[19]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[9] += qdot; + wdot[18] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 105: C2H5 + HCO => C2H6 + CO + const amrex::Real k_f = 120000000; + const amrex::Real qf = k_f * (sc[12] * sc[19]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[19] -= qdot; + wdot[26] += qdot; + } + + { + // reaction 106: C2H5 + HO2 => C2H6 + O2 + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[9] * sc[19]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] += qdot; + wdot[9] -= qdot; + wdot[19] -= qdot; + wdot[26] += qdot; + } + + { + // reaction 107: C2H5 + HO2 => CH2O + CH3 + OH + const amrex::Real k_f = 31000000; + const amrex::Real qf = k_f * (sc[9] * sc[19]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[9] -= qdot; + wdot[13] += qdot; + wdot[14] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 109: C2H6 + H => C2H5 + H2 + const amrex::Real k_f = + 0.17 * exp((2.7) * logT - (2888.92662105163) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[26]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[19] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 110: C2H6 + O => C2H5 + OH + const amrex::Real k_f = + 89.8 * exp((1.92) * logT - (2863.67017659489) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[26]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[19] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 111: C2H6 + OH => C2H5 + H2O + const amrex::Real k_f = + 1.61 * exp((2.22) * logT - (372.843292028033) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[26]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[19] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 112: C2H6 + CH3 => C2H5 + CH4 + const amrex::Real k_f = 843000000 * exp(-(11199.6957896497) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[26]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[19] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 114: H + HCCO => CO + S-CH2 + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[5] * sc[21]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[5] -= qdot; + wdot[11] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 115: HCCO + O => 2 CO + H + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[3] * sc[21]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[11] += 2.000000 * qdot; + wdot[21] -= qdot; + } + + { + // reaction 116: HCCO + O2 => 2 CO + OH + const amrex::Real k_f = 42000 * exp(-(429.369620097877) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[21]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[8] -= qdot; + wdot[11] += 2.000000 * qdot; + wdot[21] -= qdot; + } + + { + // reaction 117: 2 HCCO => C2H2 + 2 CO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * ((sc[21] * sc[21])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] += 2.000000 * qdot; + wdot[21] -= 2.000000 * qdot; + wdot[22] += qdot; + } + + { + // reaction 118: C2H2 + HCCO => C3H3 + CO + const amrex::Real k_f = 100000 * exp(-(1509.40845341457) * invT); + const amrex::Real qf = k_f * (sc[21] * sc[22]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[21] -= qdot; + wdot[22] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 119: CH3 + HCCO => C2H4 + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[14] * sc[21]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[14] -= qdot; + wdot[18] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 120: HCCO + OH => 2 HCO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[6] * sc[21]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[12] += 2.000000 * qdot; + wdot[21] -= qdot; + } + + { + // reaction 121: C3H3 + H <=> P-C3H4 + const amrex::Real k_f = + 7.94e+23 * exp((-5.06) * logT - (2446.32743480975) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] + g_RT[23] - g_RT[27])) * (refC) * (sc[27]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[23] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 122: C3H3 + H <=> A-C3H4 + const amrex::Real k_f = + 3.16e+23 * exp((-5) * logT - (2370.55306927287) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] + g_RT[23] - g_RT[28])) * (refC) * (sc[28]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[23] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 123: C3H3 + OH => C2H4 + CO + const amrex::Real k_f = + 1280 * exp((0.73) * logT - (1297.73036294382) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[23]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[11] += qdot; + wdot[18] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 124: C3H3 + O => C2H2 + CO + H + const amrex::Real k_f = 69500000; + const amrex::Real qf = k_f * (sc[3] * sc[23]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 125: C3H3 + O2 => CH3 + 2 CO + const amrex::Real k_f = + 0.17 * exp((1.7) * logT - (755.308086706252) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[23]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[11] += 2.000000 * qdot; + wdot[14] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 126: C3H3 + HO2 => C2H3 + CO + OH + const amrex::Real k_f = 800000; + const amrex::Real qf = k_f * (sc[9] * sc[23]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[9] -= qdot; + wdot[11] += qdot; + wdot[17] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 127: 2 C3H3 <=> A1 + const amrex::Real k_f = + 1.87e+40 * exp((-9.84) * logT - (8456.29942834876) * invT); + const amrex::Real qf = k_f * ((sc[23] * sc[23])); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[23] - g_RT[29])) * (refC) * (sc[29]); + const amrex::Real qdot = qf - qr; + wdot[23] -= 2.000000 * qdot; + wdot[29] += qdot; + } + + { + // reaction 128: 2 C3H3 <=> A1- + H + const amrex::Real k_f = + 5.77e+31 * exp((-7) * logT - (15854.2134365104) * invT); + const amrex::Real qf = k_f * ((sc[23] * sc[23])); + const amrex::Real qr = k_f * + exp(-(-g_RT[5] + 2.000000 * g_RT[23] - g_RT[30])) * + (sc[5] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[23] -= 2.000000 * qdot; + wdot[30] += qdot; + } + + { + // reaction 129: C2H2 + C3H3 <=> C5H5 + const amrex::Real k_f = 235000 * exp(-(5029.76128238465) * invT); + const amrex::Real qf = k_f * (sc[22] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[22] + g_RT[23] - g_RT[31])) * (refC) * (sc[31]); + const amrex::Real qdot = qf - qr; + wdot[22] -= qdot; + wdot[23] -= qdot; + wdot[31] += qdot; + } + + { + // reaction 130: H + P-C3H4 <=> C2H2 + CH3 + const amrex::Real k_f = + 3460000 * exp((0.44) * logT - (2749.40980045727) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[5] - g_RT[14] - g_RT[22] + g_RT[27])) * + (sc[14] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[14] += qdot; + wdot[22] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 131: H + P-C3H4 <=> C3H3 + H2 + const amrex::Real k_f = + 0.085 * exp((2.7) * logT - (2888.92662105163) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[27]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[23] + g_RT[27])) * (sc[4] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[23] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 132: OH + P-C3H4 => C3H3 + H2O + const amrex::Real k_f = + 0.805 * exp((2.22) * logT - (372.843292028033) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[27]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[23] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 133: CH3 + P-C3H4 => C3H3 + CH4 + const amrex::Real k_f = 422000000 * exp(-(11199.6957896497) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[27]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[23] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 134: O + P-C3H4 => CH3 + HCCO + const amrex::Real k_f = 4.05 * exp((2) * logT - (956.161986695548) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[27]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[21] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 135: O + P-C3H4 => C2H4 + CO + const amrex::Real k_f = 6.25 * exp((2) * logT - (956.161986695548) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[27]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[18] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 136: OH + P-C3H4 => C2H5 + CO + const amrex::Real k_f = + 1280 * exp((0.73) * logT - (1297.73036294382) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[27]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[11] += qdot; + wdot[19] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 137: A-C3H4 + H <=> C2H2 + CH3 + const amrex::Real k_f = + 89500000 * exp((-0.02) * logT - (5661.1874903031) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[5] - g_RT[14] - g_RT[22] + g_RT[28])) * + (sc[14] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[14] += qdot; + wdot[22] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 138: A-C3H4 <=> P-C3H4 + const amrex::Real k_f = + 7.76e+39 * exp((-7.8) * logT - (39475.5660453833) * invT); + const amrex::Real qf = k_f * (sc[28]); + const amrex::Real qr = k_f * exp(-(-g_RT[27] + g_RT[28])) * (sc[27]); + const amrex::Real qdot = qf - qr; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 139: A-C3H4 + H <=> H + P-C3H4 + const amrex::Real k_f = + 2470000000 * exp((-0.33) * logT - (3238.91381211881) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[28]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[27] + g_RT[28])) * (sc[5] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[5] += qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 140: A-C3H4 + H => C3H3 + H2 + const amrex::Real k_f = + 1.33 * exp((2.53) * logT - (6159.11031678355) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[28]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[23] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 141: A-C3H4 + OH => C3H3 + H2O + const amrex::Real k_f = + 1.31e-07 * exp((4.2) * logT - (-432.977683591697) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[28]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[23] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 142: A-C3H4 + CH3 => C3H3 + CH4 + const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.25617023733) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[28]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[23] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 143: A-C3H4 + H <=> A-C3H5 + const amrex::Real k_f = + 2.01e+43 * exp((-10.77) * logT - (9874.30360658656) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[28]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - g_RT[24] + g_RT[28])) * (refC) * (sc[24]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[24] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 144: A-C3H5 + H => A-C3H4 + H2 + const amrex::Real k_f = + 0.00956 * exp((2.8) * logT - (1656.14140099657) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[24]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[24] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 145: A-C3H5 + OH => A-C3H4 + H2O + const amrex::Real k_f = 6030000; + const amrex::Real qf = k_f * (sc[6] * sc[24]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[24] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 146: A-C3H5 + CH3 => A-C3H4 + CH4 + const amrex::Real k_f = + 486000 * exp((-0.32) * logT - (-66.1478307200304) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[24]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[24] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 147: A-C3H5 + O2 => C2H2 + CH2O + OH + const amrex::Real k_f = + 971000000000000 * exp((-2.7) * logT - (12570.7951424678) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[24]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[8] -= qdot; + wdot[13] += qdot; + wdot[22] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 148: A-C3H5 + C3H3 => A1 + 2 H + const amrex::Real k_f = + 2.16e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[24]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += 2.000000 * qdot; + wdot[23] -= qdot; + wdot[24] -= qdot; + wdot[29] += qdot; + } + + { + // reaction 150: C3H6 <=> C2H3 + CH3 + const amrex::Real k_f = + 4.04e+42 * exp((-7.67) * logT - (56275.1122459411) * invT); + const amrex::Real qf = k_f * (sc[32]); + const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[17] + g_RT[32])) * + (refCinv) * (sc[14] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[17] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 151: A-C3H5 + H <=> C3H6 + const amrex::Real k_f = + 5.93e+48 * exp((-11.76) * logT - (11850.3700350351) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] + g_RT[24] - g_RT[32])) * (refC) * (sc[32]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[24] -= qdot; + wdot[32] += qdot; + } + + { + // reaction 152: C3H6 + H <=> C2H4 + CH3 + const amrex::Real k_f = + 8e+15 * exp((-2.39) * logT - (5626.30954319617) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[32]); + const amrex::Real qr = k_f * + exp(-(g_RT[5] - g_RT[14] - g_RT[18] + g_RT[32])) * + (sc[14] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[14] += qdot; + wdot[18] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 153: C3H6 + O => 2 CH3 + CO + const amrex::Real k_f = 120 * exp((1.6) * logT - (164.773265051097) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[14] += 2.000000 * qdot; + wdot[32] -= qdot; + } + + { + // reaction 154: C3H6 + O => C2H5 + HCO + const amrex::Real k_f = 35 * exp((1.6) * logT - (-489.504011661541) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[12] += qdot; + wdot[19] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 155: C3H6 + H => A-C3H5 + H2 + const amrex::Real k_f = + 0.66 * exp((2.54) * logT - (3400.07901367609) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[24] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 156: C3H6 + O => A-C3H5 + OH + const amrex::Real k_f = + 0.0965 * exp((2.68) * logT - (1870.22486712987) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[24] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 157: C3H6 + OH => A-C3H5 + H2O + const amrex::Real k_f = + 200 * exp((1.46) * logT - (270.609794203146) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[24] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 158: C3H6 + CH3 => A-C3H5 + CH4 + const amrex::Real k_f = + 4.52e-07 * exp((3.65) * logT - (3599.73022583411) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[24] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 159: C4H8 + H => C2H4 + C2H5 + const amrex::Real k_f = + 7680000 * exp((0.11) * logT - (744.483896224792) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[33]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[18] += qdot; + wdot[19] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 160: C4H8 => A-C3H5 + CH3 + const amrex::Real k_f = 5e+15 * exp(-(35727.9001841359) * invT); + const amrex::Real qf = k_f * (sc[33]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[24] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 161: C5H5 + HO2 => C5H6 + O2 + const amrex::Real k_f = + 2561000 * exp((0.06) * logT - (1568.34015714696) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[31]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] += qdot; + wdot[9] -= qdot; + wdot[31] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 162: 2 C5H5 => A2 + 2 H + const amrex::Real k_f = + 6.39e+23 * exp((-4.03) * logT - (17716.0144566547) * invT); + const amrex::Real qf = k_f * ((sc[31] * sc[31])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += 2.000000 * qdot; + wdot[31] -= 2.000000 * qdot; + wdot[35] += qdot; + } + + { + // reaction 163: C5H5 + O => C2H2 + C2H3 + CO + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[3] * sc[31]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[17] += qdot; + wdot[22] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 164: C5H5 + HO2 => C2H2 + C2H3 + CO + OH + const amrex::Real k_f = + 6.776e+23 * exp((-4.7) * logT - (5866.85214161749) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[31]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[9] -= qdot; + wdot[11] += qdot; + wdot[17] += qdot; + wdot[22] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 165: C5H5 + HO2 => 2 C2H2 + CO + H2O + const amrex::Real k_f = + 1.19e+27 * exp((-6.52) * logT - (6743.63169928234) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[31]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] += qdot; + wdot[9] -= qdot; + wdot[11] += qdot; + wdot[22] += 2.000000 * qdot; + wdot[31] -= qdot; + } + + { + // reaction 166: C5H5 + OH => C2H2 + C2H3 + CO + H + const amrex::Real k_f = 30200000; + const amrex::Real qf = k_f * (sc[6] * sc[31]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[6] -= qdot; + wdot[11] += qdot; + wdot[17] += qdot; + wdot[22] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 167: C5H6 <=> C5H5 + H + const amrex::Real k_f = + 1.73e+68 * exp((-15.16) * logT - (58560.2744791936) * invT); + const amrex::Real qf = k_f * (sc[34]); + const amrex::Real qr = k_f * exp(-(-g_RT[5] - g_RT[31] + g_RT[34])) * + (refCinv) * (sc[5] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[31] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 168: C5H6 + H => C5H5 + H2 + const amrex::Real k_f = 28000000 * exp(-(1136.56516138654) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[34]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[31] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 169: C5H6 + H => A-C3H5 + C2H2 + const amrex::Real k_f = 660000000 * exp(-(6212.03361352623) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[34]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[22] += qdot; + wdot[24] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 170: C5H6 + O => C5H5 + OH + const amrex::Real k_f = + 0.0477 * exp((2.71) * logT - (556.859562379503) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[34]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[31] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 171: C5H6 + OH => C5H5 + H2O + const amrex::Real k_f = 3.08 * exp((2) * logT); + const amrex::Real qf = k_f * (sc[6] * sc[34]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[31] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 172: C5H6 + CH3 => C5H5 + CH4 + const amrex::Real k_f = 1.8e-07 * exp((4) * logT); + const amrex::Real qf = k_f * (sc[14] * sc[34]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[31] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 173: C5H10 + H => C5H11 + const amrex::Real k_f = + 7100000 * exp((0.12) * logT - (734.862393574606) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[36]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[36] -= qdot; + wdot[37] += qdot; + } + + { + // reaction 174: C5H10 => A-C3H5 + C2H5 + const amrex::Real k_f = + 9.17e+20 * exp((-1.63) * logT - (37232.5029183921) * invT); + const amrex::Real qf = k_f * (sc[36]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[24] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 175: C5H11 => C2H4 + N-C3H7 + const amrex::Real k_f = + 7.46e+21 * exp((-2.61) * logT - (16116.4044158946) * invT); + const amrex::Real qf = k_f * (sc[37]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[18] += qdot; + wdot[25] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 176: C5H11 => C5H10 + H + const amrex::Real k_f = + 846000000000000 * exp((-0.47) * logT - (18929.5566714094) * invT); + const amrex::Real qf = k_f * (sc[37]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[36] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 177: C5H11 => C2H5 + C3H6 + const amrex::Real k_f = + 3.15e-19 * exp((8.84) * logT - (3575.67646920865) * invT); + const amrex::Real qf = k_f * (sc[37]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[32] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 178: A1- + O2 => C5H5 + CO + O + const amrex::Real k_f = 26000000 * exp(-(3080.15901839074) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[30]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[8] -= qdot; + wdot[11] += qdot; + wdot[30] -= qdot; + wdot[31] += qdot; + } + + { + // reaction 179: A1- + O2 => 2 C2H2 + 2 CO + H + const amrex::Real k_f = 30000000 * exp(-(4518.60888976019) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[30]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[8] -= qdot; + wdot[11] += 2.000000 * qdot; + wdot[22] += 2.000000 * qdot; + wdot[30] -= qdot; + } + + { + // reaction 180: A1- + O => C5H5 + CO + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[3] * sc[30]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[30] -= qdot; + wdot[31] += qdot; + } + + { + // reaction 181: A1- + OH => C5H6 + CO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[6] * sc[30]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[11] += qdot; + wdot[30] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 182: A1- + HO2 => C5H5 + CO + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[9] * sc[30]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[9] -= qdot; + wdot[11] += qdot; + wdot[30] -= qdot; + wdot[31] += qdot; + } + + { + // reaction 183: A1- + C2H2 <=> A1C2H2 + const amrex::Real k_f = + 3.29 * exp((2.05) * logT - (1591.19625810781) * invT); + const amrex::Real qf = k_f * (sc[22] * sc[30]); + const amrex::Real qr = + k_f * exp(-(g_RT[22] + g_RT[30] - g_RT[38])) * (refC) * (sc[38]); + const amrex::Real qdot = qf - qr; + wdot[22] -= qdot; + wdot[30] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 184: A1 <=> A1- + H + const amrex::Real k_f = + 1.29e+61 * exp((-12.48) * logT - (74519.1217570248) * invT); + const amrex::Real qf = k_f * (sc[29]); + const amrex::Real qr = k_f * exp(-(-g_RT[5] + g_RT[29] - g_RT[30])) * + (refCinv) * (sc[5] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[29] -= qdot; + wdot[30] += qdot; + } + + { + // reaction 185: A1 + H => A1- + H2 + const amrex::Real k_f = 602 * exp((1.8) * logT - (8228.98639607145) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[29]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; + } + + { + // reaction 186: A1 + OH => A1- + H2O + const amrex::Real k_f = + 0.000403 * exp((3.33) * logT - (732.451985745402) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[29]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[29] -= qdot; + wdot[30] += qdot; + } + + { + // reaction 187: A1 + CH3 => A1- + CH4 + const amrex::Real k_f = + 2.752e-08 * exp((4.46) * logT - (6862.70282674505) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[29]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[29] -= qdot; + wdot[30] += qdot; + } + + { + // reaction 188: A1 + O => C5H5 + CO + H + const amrex::Real k_f = 22200000 * exp(-(2280.35148192738) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[29]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[29] -= qdot; + wdot[31] += qdot; + } + + { + // reaction 189: A1 + OH => C5H6 + CO + H + const amrex::Real k_f = + 0.000132 * exp((3.25) * logT - (2813.15225551476) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[29]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[6] -= qdot; + wdot[11] += qdot; + wdot[29] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 190: A1CH2 <=> C2H2 + C5H5 + const amrex::Real k_f = 820000000000000 * exp(-(40597.7039849612) * invT); + const amrex::Real qf = k_f * (sc[39]); + const amrex::Real qr = k_f * exp(-(-g_RT[22] - g_RT[31] + g_RT[39])) * + (refCinv) * (sc[22] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[22] += qdot; + wdot[31] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 191: A1CH2 + H <=> A1- + CH3 + const amrex::Real k_f = + 5.83e+61 * exp((-14.15) * logT - (34384.4676836037) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[39]); + const amrex::Real qr = k_f * + exp(-(g_RT[5] - g_RT[14] - g_RT[30] + g_RT[39])) * + (sc[14] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[14] += qdot; + wdot[30] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 192: A1CH2 + O => A1CHO + H + const amrex::Real k_f = 331000000; + const amrex::Real qf = k_f * (sc[3] * sc[39]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[39] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 193: A1CH2 + HO2 => A1CHO + H + OH + const amrex::Real k_f = + 10600000000 * exp((-0.94) * logT - (1270.06854282453) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[39]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[6] += qdot; + wdot[9] -= qdot; + wdot[39] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 194: A1CH2 + C3H3 => A2 + 2 H + const amrex::Real k_f = + 4.32e+33 * exp((-7.74) * logT - (12003.1113896068) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[39]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] += 2.000000 * qdot; + wdot[23] -= qdot; + wdot[35] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 195: A1CH3 + H <=> A1 + CH3 + const amrex::Real k_f = + 2.31 * exp((2.17) * logT - (2095.13252374463) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[41]); + const amrex::Real qr = k_f * + exp(-(g_RT[5] - g_RT[14] - g_RT[29] + g_RT[41])) * + (sc[14] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[14] += qdot; + wdot[29] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 196: A1CH3 <=> A1CH2 + H + const amrex::Real k_f = + 1.25e+18 * exp((-0.6) * logT - (47698.5390022984) * invT); + const amrex::Real qf = k_f * (sc[41]); + const amrex::Real qr = k_f * exp(-(-g_RT[5] - g_RT[39] + g_RT[41])) * + (refCinv) * (sc[5] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[39] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 197: A1CH3 <=> A1- + CH3 + const amrex::Real k_f = + 2.16e+29 * exp((-3.58) * logT - (55436.818698877) * invT); + const amrex::Real qf = k_f * (sc[41]); + const amrex::Real qr = k_f * exp(-(-g_RT[14] - g_RT[30] + g_RT[41])) * + (refCinv) * (sc[14] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[30] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 198: A1CH3 + H => A1CH2 + H2 + const amrex::Real k_f = + 6.47e-06 * exp((3.98) * logT - (1703.04622641623) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[41]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[39] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 199: A1CH3 + OH => A1CH2 + H2O + const amrex::Real k_f = 16200000 * exp(-(1393.95042161234) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[41]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[39] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 200: A1CH3 + CH3 => A1CH2 + CH4 + const amrex::Real k_f = 422000000 * exp(-(11199.6957896497) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[41]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[39] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 201: C7H15 => C2H4 + C5H11 + const amrex::Real k_f = + 1890000000000 * exp((0.02) * logT - (13981.583193718) * invT); + const amrex::Real qf = k_f * (sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[18] += qdot; + wdot[37] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 202: C7H15 => C2H4 + C2H5 + C3H6 + const amrex::Real k_f = + 7.73e+18 * exp((-1.75) * logT - (16089.9452836066) * invT); + const amrex::Real qf = k_f * (sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[18] += qdot; + wdot[19] += qdot; + wdot[32] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 203: C7H15 => C4H8 + N-C3H7 + const amrex::Real k_f = + 2.53e+18 * exp((-1.65) * logT - (15943.2123360246) * invT); + const amrex::Real qf = k_f * (sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[25] += qdot; + wdot[33] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 204: C7H15 => C2H5 + C5H10 + const amrex::Real k_f = + 2.49e+16 * exp((-1.18) * logT - (14853.5520000577) * invT); + const amrex::Real qf = k_f * (sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[36] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 205: N-C7H16 => C2H5 + C5H11 + const amrex::Real k_f = + 8.1e+77 * exp((-17.62) * logT - (60586.8537965557) * invT); + const amrex::Real qf = k_f * (sc[43]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[37] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 206: N-C7H16 => C2H4 + C2H5 + N-C3H7 + const amrex::Real k_f = + 1.42e+78 * exp((-17.71) * logT - (60738.3974954627) * invT); + const amrex::Real qf = k_f * (sc[43]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[18] += qdot; + wdot[19] += qdot; + wdot[25] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 207: H + N-C7H16 => C7H15 + H2 + const amrex::Real k_f = + 1.75 * exp((2.6) * logT - (2194.95561374032) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[43]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[42] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 208: N-C7H16 + O => C7H15 + OH + const amrex::Real k_f = + 0.172 * exp((2.81) * logT - (1137.76784921781) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[43]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[42] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 209: N-C7H16 + OH => C7H15 + H2O + const amrex::Real k_f = 740 * exp((1.5) * logT - (129.895317944172) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[43]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[42] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 210: CH3 + N-C7H16 => C7H15 + CH4 + const amrex::Real k_f = + 0.0146 * exp((2.57) * logT - (3489.08294535697) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[43]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[42] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 211: A1CHO => A1- + HCO + const amrex::Real k_f = + 2.61e+15 * exp((0.15) * logT - (40533.9564977371) * invT); + const amrex::Real qf = k_f * (sc[40]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[30] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 212: A1CHO + H => A1- + CO + H2 + const amrex::Real k_f = + 2050 * exp((1.16) * logT - (1209.93415126087) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[40]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[11] += qdot; + wdot[30] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 213: A1CHO + CH3 => A1- + CH4 + CO + const amrex::Real k_f = + 2.72 * exp((1.77) * logT - (2979.12820839713) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[40]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[14] -= qdot; + wdot[16] += qdot; + wdot[30] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 214: A1C2H* + C2H2 <=> A2- + const amrex::Real k_f = + 0.0134 * exp((2.5) * logT - (645.858461893726) * invT); + const amrex::Real qf = k_f * (sc[22] * sc[44]); + const amrex::Real qr = + k_f * exp(-(g_RT[22] + g_RT[44] - g_RT[45])) * (refC) * (sc[45]); + const amrex::Real qdot = qf - qr; + wdot[22] -= qdot; + wdot[44] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 215: A1C2H* + C2H4 <=> A2 + H + const amrex::Real k_f = + 3.62e+22 * exp((-4.24) * logT - (12009.1248287632) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[44]); + const amrex::Real qr = k_f * + exp(-(-g_RT[5] + g_RT[18] - g_RT[35] + g_RT[44])) * + (sc[5] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[18] -= qdot; + wdot[35] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 216: A1C2H <=> A1C2H* + H + const amrex::Real k_f = + 2.1e+60 * exp((-12.4) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[46]); + const amrex::Real qr = k_f * exp(-(-g_RT[5] - g_RT[44] + g_RT[46])) * + (refCinv) * (sc[5] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[44] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 217: A1C2H + H <=> A1C2H* + H2 + const amrex::Real k_f = + 132 * exp((1.88) * logT - (8464.71824316767) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[46]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[44] + g_RT[46])) * (sc[4] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[44] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 218: A1C2H + OH <=> A1C2H* + H2O + const amrex::Real k_f = + 0.000134 * exp((3.33) * logT - (732.451985745402) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[46]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[44] + g_RT[46])) * (sc[7] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[44] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 219: A1C2H2 <=> A1C2H + H + const amrex::Real k_f = + 1.34e+17 * exp((-0.86) * logT - (20751.6740252883) * invT); + const amrex::Real qf = k_f * (sc[38]); + const amrex::Real qr = k_f * exp(-(-g_RT[5] + g_RT[38] - g_RT[46])) * + (refCinv) * (sc[5] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[38] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 220: A1C2H2 + C2H2 <=> A2 + H + const amrex::Real k_f = + 70910000 * exp((-0.26) * logT - (3523.9608924639) * invT); + const amrex::Real qf = k_f * (sc[22] * sc[38]); + const amrex::Real qr = k_f * + exp(-(-g_RT[5] + g_RT[22] - g_RT[35] + g_RT[38])) * + (sc[5] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[22] -= qdot; + wdot[35] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 221: A2 <=> A2- + H + const amrex::Real k_f = + 8.6e+60 * exp((-12.48) * logT - (74514.3110056997) * invT); + const amrex::Real qf = k_f * (sc[35]); + const amrex::Real qr = k_f * exp(-(-g_RT[5] + g_RT[35] - g_RT[45])) * + (refCinv) * (sc[5] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[35] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 222: A2 + H <=> A2- + H2 + const amrex::Real k_f = + 265 * exp((1.87) * logT - (8603.03237593075) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[35] - g_RT[45])) * (sc[4] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[35] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 223: A2 + OH <=> A2- + H2O + const amrex::Real k_f = + 0.000963 * exp((3.02) * logT - (2200.96905289668) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[35]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[35] - g_RT[45])) * (sc[7] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[35] -= qdot; + wdot[45] += qdot; + } +} + +// compute the production rate for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) +{ + + // convert to SI + for (int id = 0; id < 47; ++id) { + C[id] *= 1.0e6; + } + + // convert to chemkin units + productionRate(wdot, C, T); + + // convert to chemkin units + for (int id = 0; id < 47; ++id) { + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[47]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 47; i++) { + YOW += y[i] * imw(i); + } + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 47; i++) { + c[i] = PWORT * y[i] * imw(i); + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 47; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[47]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units + + // Compute conversion, see Eq 10 + for (int id = 0; id < 47; ++id) { + c[id] = x[id] * PORT; + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 47; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[47]; // temporary storage + + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 47; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); + } + + // call productionRate + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 47; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[47]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 28.014000; // N2 + XW += x[1] * 14.027000; // S-CH2 + XW += x[2] * 14.027000; // T-CH2 + XW += x[3] * 15.999000; // O + XW += x[4] * 2.016000; // H2 + XW += x[5] * 1.008000; // H + XW += x[6] * 17.007000; // OH + XW += x[7] * 18.015000; // H2O + XW += x[8] * 31.998000; // O2 + XW += x[9] * 33.006000; // HO2 + XW += x[10] * 13.019000; // CH + XW += x[11] * 28.010000; // CO + XW += x[12] * 29.018000; // HCO + XW += x[13] * 30.026000; // CH2O + XW += x[14] * 15.035000; // CH3 + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 16.043000; // CH4 + XW += x[17] * 27.046000; // C2H3 + XW += x[18] * 28.054000; // C2H4 + XW += x[19] * 29.062000; // C2H5 + XW += x[20] * 25.030000; // C2H + XW += x[21] * 41.029000; // HCCO + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 39.057000; // C3H3 + XW += x[24] * 41.073000; // A-C3H5 + XW += x[25] * 43.089000; // N-C3H7 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 40.065000; // P-C3H4 + XW += x[28] * 40.065000; // A-C3H4 + XW += x[29] * 78.114000; // A1 + XW += x[30] * 77.106000; // A1- + XW += x[31] * 65.095000; // C5H5 + XW += x[32] * 42.081000; // C3H6 + XW += x[33] * 56.108000; // C4H8 + XW += x[34] * 66.103000; // C5H6 + XW += x[35] * 128.174000; // A2 + XW += x[36] * 70.135000; // C5H10 + XW += x[37] * 71.143000; // C5H11 + XW += x[38] * 103.144000; // A1C2H2 + XW += x[39] * 91.133000; // A1CH2 + XW += x[40] * 106.124000; // A1CHO + XW += x[41] * 92.141000; // A1CH3 + XW += x[42] * 99.197000; // C7H15 + XW += x[43] * 100.205000; // N-C7H16 + XW += x[44] * 101.128000; // A1C2H* + XW += x[45] * 127.166000; // A2- + XW += x[46] * 102.136000; // A1C2H + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 47; ++id) { + c[id] = x[id] * ROW; + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 47; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // N2 + kcharge[1] = 0; // S-CH2 + kcharge[2] = 0; // T-CH2 + kcharge[3] = 0; // O + kcharge[4] = 0; // H2 + kcharge[5] = 0; // H + kcharge[6] = 0; // OH + kcharge[7] = 0; // H2O + kcharge[8] = 0; // O2 + kcharge[9] = 0; // HO2 + kcharge[10] = 0; // CH + kcharge[11] = 0; // CO + kcharge[12] = 0; // HCO + kcharge[13] = 0; // CH2O + kcharge[14] = 0; // CH3 + kcharge[15] = 0; // CO2 + kcharge[16] = 0; // CH4 + kcharge[17] = 0; // C2H3 + kcharge[18] = 0; // C2H4 + kcharge[19] = 0; // C2H5 + kcharge[20] = 0; // C2H + kcharge[21] = 0; // HCCO + kcharge[22] = 0; // C2H2 + kcharge[23] = 0; // C3H3 + kcharge[24] = 0; // A-C3H5 + kcharge[25] = 0; // N-C3H7 + kcharge[26] = 0; // C2H6 + kcharge[27] = 0; // P-C3H4 + kcharge[28] = 0; // A-C3H4 + kcharge[29] = 0; // A1 + kcharge[30] = 0; // A1- + kcharge[31] = 0; // C5H5 + kcharge[32] = 0; // C3H6 + kcharge[33] = 0; // C4H8 + kcharge[34] = 0; // C5H6 + kcharge[35] = 0; // A2 + kcharge[36] = 0; // C5H10 + kcharge[37] = 0; // C5H11 + kcharge[38] = 0; // A1C2H2 + kcharge[39] = 0; // A1CH2 + kcharge[40] = 0; // A1CHO + kcharge[41] = 0; // A1CH3 + kcharge[42] = 0; // C7H15 + kcharge[43] = 0; // N-C7H16 + kcharge[44] = 0; // A1C2H* + kcharge[45] = 0; // A2- + kcharge[46] = 0; // A1C2H +} + +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ + + int kchrg[47]; + CKCHRG(kchrg); + + for (int id = 0; id < 47; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/air/mechanism.H b/Support/Mechanism/Models/air/mechanism.H index 16318f136..ad6ae0c17 100644 --- a/Support/Mechanism/Models/air/mechanism.H +++ b/Support/Mechanism/Models/air/mechanism.H @@ -350,6 +350,32 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: O2 + species[0] = +1.12748635e-03 - 1.15123009e-06 * T + 3.94163169e-09 * T2 - + 3.50742157e-12 * T3; + // species 1: N2 + species[1] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; + } else { + // species 0: O2 + species[0] = +6.13519689e-04 - 2.51768398e-07 * T + 5.32584444e-11 * T2 - + 4.54574124e-15 * T3; + // species 1: N2 + species[1] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -1362,32 +1388,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: O2 - species[0] = +1.12748635e-03 - 1.15123009e-06 * T + 3.94163169e-09 * T2 - - 3.50742157e-12 * T3; - // species 1: N2 - species[1] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - } else { - // species 0: O2 - species[0] = +6.13519689e-04 - 2.51768398e-07 * T + 5.32584444e-11 * T2 - - 4.54574124e-15 * T3; - // species 1: N2 - species[1] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/alzeta/mechanism.H b/Support/Mechanism/Models/alzeta/mechanism.H index 1a8468ffa..fb3339c5a 100644 --- a/Support/Mechanism/Models/alzeta/mechanism.H +++ b/Support/Mechanism/Models/alzeta/mechanism.H @@ -5029,29 +5029,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[72]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 72; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -5059,790 +5040,503 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 - result += y[0] * - (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + - 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * - 0.4960317460317460; + species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; // species 1: H - result += y[1] * - (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + - 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * - 0.9920634920634921; + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; // species 2: O - result += y[2] * - (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * - 0.0625039064941559; + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; // species 3: O2 - result += y[3] * - (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * - 0.0312519532470779; + species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; // species 4: OH - result += y[4] * - (+3.99201543e+00 - 2.40131752e-03 * T + 4.61793841e-06 * T2 - - 3.88113333e-09 * T3 + 1.36411470e-12 * T4) * - 0.0587993179279120; + species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + + 5.45645880e-12 * T3; // species 5: H2O - result += y[5] * - (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * - 0.0555092978073827; + species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; // species 6: HO2 - result += y[6] * - (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * - 0.0302975216627280; + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; // species 7: H2O2 - result += y[7] * - (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * - 0.0293996589639560; + species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; // species 8: C - result += y[8] * - (+2.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - - 7.32234889e-10 * T3 + 2.66521446e-13 * T4) * - 0.0832570144034635; + species[8] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + + 1.06608578e-12 * T3; // species 9: CH - result += y[9] * - (+3.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + - 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * - 0.0768108149627468; + species[9] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - + 5.62436268e-12 * T3; // species 10: CH2 - result += y[10] * - (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * - 0.0712910814857061; + species[10] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; // species 11: CH2(S) - result += y[11] * - (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * - 0.0712910814857061; + species[11] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; // species 12: CH3 - result += y[12] * - (+3.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - - 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * - 0.0665114732291320; + species[12] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; // species 13: CH4 - result += y[13] * - (+5.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - - 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * - 0.0623324814560868; + species[13] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; // species 14: CO - result += y[14] * - (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + - 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * - 0.0357015351660121; + species[14] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; // species 15: CO2 - result += y[15] * - (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + - 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * - 0.0227226249176305; + species[15] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; // species 16: HCO - result += y[16] * - (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * - 0.0344613688055690; + species[16] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; // species 17: CH2O - result += y[17] * - (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * - 0.0333044694598015; + species[17] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; // species 18: CH2OH - result += y[18] * - (+3.86388918e+00 + 5.59672304e-03 * T + 5.93271791e-06 * T2 - - 1.04532012e-08 * T3 + 4.36967278e-12 * T4) * - 0.0322227234645872; + species[18] = +5.59672304e-03 + 1.18654358e-05 * T - 3.13596036e-08 * T2 + + 1.74786911e-11 * T3; // species 19: CH3O - result += y[19] * - (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - - 7.37763600e-09 * T3 + 2.07561000e-12 * T4) * - 0.0322227234645872; + species[19] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + + 8.30244000e-12 * T3; // species 20: CH3OH - result += y[20] * - (+5.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - - 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * - 0.0312090381374446; + species[20] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + + 1.04541079e-10 * T3; // species 21: C2H - result += y[21] * - (+2.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + - 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * - 0.0399520575309628; + species[21] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - + 4.37326044e-11 * T3; // species 22: C2H2 - result += y[22] * - (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + - 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * - 0.0384054074813734; + species[22] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; // species 23: C2H3 - result += y[23] * - (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * - 0.0369740442209569; + species[23] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; // species 24: C2H4 - result += y[24] * - (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * - 0.0356455407428531; + species[24] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; // species 25: C2H5 - result += y[25] * - (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * - 0.0344091941366733; + species[25] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; // species 26: C2H6 - result += y[26] * - (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * - 0.0332557366145660; + species[26] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; // species 27: HCCO - result += y[27] * - (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + - 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * - 0.0243730044602598; + species[27] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - + 2.02659244e-11 * T3; // species 28: CH2CO - result += y[28] * - (+2.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + - 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * - 0.0237885672145967; + species[28] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - + 8.05830460e-12 * T3; // species 29: HCCOH - result += y[29] * - (+1.24237330e+00 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + - 4.31371310e-08 * T3 - 1.40145940e-11 * T4) * - 0.0237885672145967; + species[29] = +3.10722010e-02 - 1.01733728e-04 * T + 1.29411393e-07 * T2 - + 5.60583760e-11 * T3; // species 30: N - result += y[30] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0713928749910759; + species[30] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species 31: NH - result += y[31] * - (+3.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + - 2.48164420e-09 * T3 - 1.03569670e-12 * T4) * - 0.0666000666000666; + species[31] = +3.11791980e-04 - 2.97809680e-06 * T + 7.44493260e-09 * T2 - + 4.14278680e-12 * T3; // species 32: NH2 - result += y[32] * - (+4.20400290e+00 - 2.10613850e-03 * T + 7.10683480e-06 * T2 - - 5.61151970e-09 * T3 + 1.64407170e-12 * T4) * - 0.0624102852150034; + species[32] = -2.10613850e-03 + 1.42136696e-05 * T - 1.68345591e-08 * T2 + + 6.57628680e-12 * T3; // species 33: NH3 - result += y[33] * - (+4.28602740e+00 - 4.66052300e-03 * T + 2.17185130e-05 * T2 - - 2.28088870e-08 * T3 + 8.26380460e-12 * T4) * - 0.0587164582232400; + species[33] = -4.66052300e-03 + 4.34370260e-05 * T - 6.84266610e-08 * T2 + + 3.30552184e-11 * T3; // species 34: NNH - result += y[34] * - (+4.34469270e+00 - 4.84970720e-03 * T + 2.00594590e-05 * T2 - - 2.17264640e-08 * T3 + 7.94695390e-12 * T4) * - 0.0344566191165323; + species[34] = -4.84970720e-03 + 4.01189180e-05 * T - 6.51793920e-08 * T2 + + 3.17878156e-11 * T3; // species 35: NO - result += y[35] * - (+4.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - - 9.33613540e-09 * T3 + 2.80357700e-12 * T4) * - 0.0333266679997334; + species[35] = -4.63897600e-03 + 2.20820440e-05 * T - 2.80084062e-08 * T2 + + 1.12143080e-11 * T3; // species 36: NO2 - result += y[36] * - (+3.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - - 2.04754260e-08 * T3 + 7.83505640e-12 * T4) * - 0.0217367677426367; + species[36] = -1.58542900e-03 + 3.33156240e-05 * T - 6.14262780e-08 * T2 + + 3.13402256e-11 * T3; // species 37: N2O - result += y[37] * - (+2.25715020e+00 + 1.13047280e-02 * T - 1.36713190e-05 * T2 + - 9.68198060e-09 * T3 - 2.93071820e-12 * T4) * - 0.0227205598345943; + species[37] = +1.13047280e-02 - 2.73426380e-05 * T + 2.90459418e-08 * T2 - + 1.17228728e-11 * T3; // species 38: HNO - result += y[38] * - (+4.53349160e+00 - 5.66961710e-03 * T + 1.84732070e-05 * T2 - - 1.71370940e-08 * T3 + 5.54545730e-12 * T4) * - 0.0322435029341588; - // species 39: CN - result += y[39] * - (+3.61293510e+00 - 9.55513270e-04 * T + 2.14429770e-06 * T2 - - 3.15163230e-10 * T3 - 4.64303560e-13 * T4) * - 0.0384349296640787; + species[38] = -5.66961710e-03 + 3.69464140e-05 * T - 5.14112820e-08 * T2 + + 2.21818292e-11 * T3; + // species 39: CN + species[39] = -9.55513270e-04 + 4.28859540e-06 * T - 9.45489690e-10 * T2 - + 1.85721424e-12 * T3; // species 40: HCN - result += y[40] * - (+2.25898860e+00 + 1.00511700e-02 * T - 1.33517630e-05 * T2 + - 1.00923490e-08 * T3 - 3.00890280e-12 * T4) * - 0.0370014060534300; + species[40] = +1.00511700e-02 - 2.67035260e-05 * T + 3.02770470e-08 * T2 - + 1.20356112e-11 * T3; // species 41: H2CN - result += y[41] * - (+2.85166100e+00 + 5.69523310e-03 * T + 1.07114000e-06 * T2 - - 1.62261200e-09 * T3 - 2.35110810e-13 * T4) * - 0.0356709709638296; + species[41] = +5.69523310e-03 + 2.14228000e-06 * T - 4.86783600e-09 * T2 - + 9.40443240e-13 * T3; // species 42: HCNN - result += y[42] * - (+2.52431940e+00 + 1.59606190e-02 * T - 1.88163540e-05 * T2 + - 1.21255400e-08 * T3 - 3.23573780e-12 * T4) * - 0.0243706285185095; + species[42] = +1.59606190e-02 - 3.76327080e-05 * T + 3.63766200e-08 * T2 - + 1.29429512e-11 * T3; // species 46: NCO - result += y[46] * - (+2.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + - 4.80169640e-09 * T3 - 1.33135950e-12 * T4) * - 0.0237998905205036; + species[46] = +8.80516880e-03 - 1.67732268e-05 * T + 1.44050892e-08 * T2 - + 5.32543800e-12 * T3; // species 47: N2 - result += y[47] * - (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * - 0.0356964374955379; + species[47] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; // species 49: C3H7 - result += y[49] * - (+1.05155180e+00 + 2.59919800e-02 * T + 2.38005400e-06 * T2 - - 1.96095690e-08 * T3 + 9.37324700e-12 * T4) * - 0.0232077792476038; + species[49] = +2.59919800e-02 + 4.76010800e-06 * T - 5.88287070e-08 * T2 + + 3.74929880e-11 * T3; // species 50: C3H8 - result += y[50] * - (+9.33553810e-01 + 2.64245790e-02 * T + 6.10597270e-06 * T2 - - 2.19774990e-08 * T3 + 9.51492530e-12 * T4) * - 0.0226772796335352; + species[50] = +2.64245790e-02 + 1.22119454e-05 * T - 6.59324970e-08 * T2 + + 3.80597012e-11 * T3; // species 51: CH2CHO - result += y[51] * - (+3.40906200e+00 + 1.07385740e-02 * T + 1.89149200e-06 * T2 - - 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * - 0.0232315019165989; + species[51] = +1.07385740e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + + 1.14695400e-11 * T3; // species 52: CH3CHO - result += y[52] * - (+4.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - - 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * - 0.0226999296302181; + species[52] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + + 8.77244480e-11 * T3; // species 70: iC3H7 - result += y[70] * - (+1.44491990e+00 + 2.09991120e-02 * T + 7.70362220e-06 * T2 - - 1.84762530e-08 * T3 + 7.12829620e-12 * T4) * - 0.0232077792476038; + species[70] = +2.09991120e-02 + 1.54072444e-05 * T - 5.54287590e-08 * T2 + + 2.85131848e-11 * T3; // species 71: nC3H7 - result += y[71] * - (+1.04911730e+00 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - - 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * - 0.0232077792476038; + species[71] = +2.60089730e-02 + 4.70850320e-06 * T - 5.87853960e-08 * T2 + + 3.74880828e-11 * T3; } else { // species 0: H2 - result += y[0] * - (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * - 0.4960317460317460; + species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; // species 1: H - result += y[1] * - (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * - 0.9920634920634921; + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; // species 2: O - result += y[2] * - (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * - 0.0625039064941559; + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; // species 3: O2 - result += y[3] * - (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + - 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * - 0.0312519532470779; + species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; // species 4: OH - result += y[4] * - (+3.09288767e+00 + 5.48429716e-04 * T + 1.26505228e-07 * T2 - - 8.79461556e-11 * T3 + 1.17412376e-14 * T4) * - 0.0587993179279120; + species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + + 4.69649504e-14 * T3; // species 5: H2O - result += y[5] * - (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * - 0.0555092978073827; + species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; // species 6: HO2 - result += y[6] * - (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + - 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * - 0.0302975216627280; + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; // species 7: H2O2 - result += y[7] * - (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + - 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * - 0.0293996589639560; + species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; // species 8: C - result += y[8] * - (+2.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + - 3.74291029e-11 * T3 - 4.87277893e-15 * T4) * - 0.0832570144034635; + species[8] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - + 1.94911157e-14 * T3; // species 9: CH - result += y[9] * - (+2.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - - 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * - 0.0768108149627468; + species[9] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + + 7.04317532e-14 * T3; // species 10: CH2 - result += y[10] * - (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + - 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * - 0.0712910814857061; + species[10] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; // species 11: CH2(S) - result += y[11] * - (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + - 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * - 0.0712910814857061; + species[11] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; // species 12: CH3 - result += y[12] * - (+2.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + - 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * - 0.0665114732291320; + species[12] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; // species 13: CH4 - result += y[13] * - (+7.48514950e-02 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + - 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * - 0.0623324814560868; + species[13] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; // species 14: CO - result += y[14] * - (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + - 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * - 0.0357015351660121; + species[14] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; // species 15: CO2 - result += y[15] * - (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + - 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * - 0.0227226249176305; + species[15] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; // species 16: HCO - result += y[16] * - (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + - 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * - 0.0344613688055690; + species[16] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; // species 17: CH2O - result += y[17] * - (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + - 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * - 0.0333044694598015; + species[17] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; // species 18: CH2OH - result += y[18] * - (+3.69266569e+00 + 8.64576797e-03 * T - 3.75101120e-06 * T2 + - 7.87234636e-10 * T3 - 6.48554201e-14 * T4) * - 0.0322227234645872; + species[18] = +8.64576797e-03 - 7.50202240e-06 * T + 2.36170391e-09 * T2 - + 2.59421680e-13 * T3; // species 19: CH3O - result += y[19] * - (+3.77079900e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + - 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * - 0.0322227234645872; + species[19] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - + 8.45046400e-14 * T3; // species 20: CH3OH - result += y[20] * - (+1.78970791e+00 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + - 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * - 0.0312090381374446; + species[20] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - + 4.68240880e-13 * T3; // species 21: C2H - result += y[21] * - (+3.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + - 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * - 0.0399520575309628; + species[21] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - + 7.08931080e-14 * T3; // species 22: C2H2 - result += y[22] * - (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + - 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * - 0.0384054074813734; + species[22] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; // species 23: C2H3 - result += y[23] * - (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + - 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * - 0.0369740442209569; + species[23] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; // species 24: C2H4 - result += y[24] * - (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + - 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * - 0.0356455407428531; + species[24] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; // species 25: C2H5 - result += y[25] * - (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + - 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * - 0.0344091941366733; + species[25] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; // species 26: C2H6 - result += y[26] * - (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + - 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * - 0.0332557366145660; + species[26] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; // species 27: HCCO - result += y[27] * - (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + - 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * - 0.0243730044602598; + species[27] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - + 7.76313280e-14 * T3; // species 28: CH2CO - result += y[28] * - (+4.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + - 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * - 0.0237885672145967; + species[28] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - + 3.17935280e-13 * T3; // species 29: HCCOH - result += y[29] * - (+5.92382910e+00 + 6.79236000e-03 * T - 2.56585640e-06 * T2 + - 4.49878410e-10 * T3 - 2.99401010e-14 * T4) * - 0.0237885672145967; + species[29] = +6.79236000e-03 - 5.13171280e-06 * T + 1.34963523e-09 * T2 - + 1.19760404e-13 * T3; // species 30: N - result += y[30] * - (+2.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + - 3.02262450e-11 * T3 - 2.03609820e-15 * T4) * - 0.0713928749910759; + species[30] = +1.74890650e-04 - 2.38047380e-07 * T + 9.06787350e-11 * T2 - + 8.14439280e-15 * T3; // species 31: NH - result += y[31] * - (+2.78369280e+00 + 1.32984300e-03 * T - 4.24780470e-07 * T2 + - 7.83485010e-11 * T3 - 5.50444700e-15 * T4) * - 0.0666000666000666; + species[31] = +1.32984300e-03 - 8.49560940e-07 * T + 2.35045503e-10 * T2 - + 2.20177880e-14 * T3; // species 32: NH2 - result += y[32] * - (+2.83474210e+00 + 3.20730820e-03 * T - 9.33908040e-07 * T2 + - 1.37029530e-10 * T3 - 7.92061440e-15 * T4) * - 0.0624102852150034; + species[32] = +3.20730820e-03 - 1.86781608e-06 * T + 4.11088590e-10 * T2 - + 3.16824576e-14 * T3; // species 33: NH3 - result += y[33] * - (+2.63445210e+00 + 5.66625600e-03 * T - 1.72786760e-06 * T2 + - 2.38671610e-10 * T3 - 1.25787860e-14 * T4) * - 0.0587164582232400; + species[33] = +5.66625600e-03 - 3.45573520e-06 * T + 7.16014830e-10 * T2 - + 5.03151440e-14 * T3; // species 34: NNH - result += y[34] * - (+3.76675440e+00 + 2.89150820e-03 * T - 1.04166200e-06 * T2 + - 1.68425940e-10 * T3 - 1.00918960e-14 * T4) * - 0.0344566191165323; + species[34] = +2.89150820e-03 - 2.08332400e-06 * T + 5.05277820e-10 * T2 - + 4.03675840e-14 * T3; // species 35: NO - result += y[35] * - (+3.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + - 6.94576690e-11 * T3 - 4.03360990e-15 * T4) * - 0.0333266679997334; + species[35] = +1.19110430e-03 - 8.58340960e-07 * T + 2.08373007e-10 * T2 - + 1.61344396e-14 * T3; // species 36: NO2 - result += y[36] * - (+4.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + - 1.57475100e-10 * T3 - 1.05108950e-14 * T4) * - 0.0217367677426367; + species[36] = +2.17239560e-03 - 1.65613812e-06 * T + 4.72425300e-10 * T2 - + 4.20435800e-14 * T3; // species 37: N2O - result += y[37] * - (+4.82307290e+00 + 2.62702510e-03 * T - 9.58508740e-07 * T2 + - 1.60007120e-10 * T3 - 9.77523030e-15 * T4) * - 0.0227205598345943; + species[37] = +2.62702510e-03 - 1.91701748e-06 * T + 4.80021360e-10 * T2 - + 3.91009212e-14 * T3; // species 38: HNO - result += y[38] * - (+2.97925090e+00 + 3.49440590e-03 * T - 7.85497780e-07 * T2 + - 5.74795940e-11 * T3 - 1.93359160e-16 * T4) * - 0.0322435029341588; + species[38] = +3.49440590e-03 - 1.57099556e-06 * T + 1.72438782e-10 * T2 - + 7.73436640e-16 * T3; // species 39: CN - result += y[39] * - (+3.74598050e+00 + 4.34507750e-05 * T + 2.97059840e-07 * T2 - - 6.86518060e-11 * T3 + 4.41341730e-15 * T4) * - 0.0384349296640787; + species[39] = +4.34507750e-05 + 5.94119680e-07 * T - 2.05955418e-10 * T2 + + 1.76536692e-14 * T3; // species 40: HCN - result += y[40] * - (+3.80223920e+00 + 3.14642280e-03 * T - 1.06321850e-06 * T2 + - 1.66197570e-10 * T3 - 9.79975700e-15 * T4) * - 0.0370014060534300; + species[40] = +3.14642280e-03 - 2.12643700e-06 * T + 4.98592710e-10 * T2 - + 3.91990280e-14 * T3; // species 41: H2CN - result += y[41] * - (+5.20970300e+00 + 2.96929110e-03 * T - 2.85558910e-07 * T2 - - 1.63555000e-10 * T3 + 3.04325890e-14 * T4) * - 0.0356709709638296; + species[41] = +2.96929110e-03 - 5.71117820e-07 * T - 4.90665000e-10 * T2 + + 1.21730356e-13 * T3; // species 42: HCNN - result += y[42] * - (+5.89463620e+00 + 3.98959590e-03 * T - 1.59823800e-06 * T2 + - 2.92493950e-10 * T3 - 2.00946860e-14 * T4) * - 0.0243706285185095; + species[42] = +3.98959590e-03 - 3.19647600e-06 * T + 8.77481850e-10 * T2 - + 8.03787440e-14 * T3; // species 46: NCO - result += y[46] * - (+5.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + - 1.47890980e-10 * T3 - 9.09779960e-15 * T4) * - 0.0237998905205036; + species[46] = +2.30517610e-03 - 1.76066306e-06 * T + 4.43672940e-10 * T2 - + 3.63911984e-14 * T3; // species 47: N2 - result += y[47] * - (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + - 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[47] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; // species 49: C3H7 - result += y[49] * - (+7.70269870e+00 + 1.60442030e-02 * T - 5.28332200e-06 * T2 + - 7.62985900e-10 * T3 - 3.93922840e-14 * T4) * - 0.0232077792476038; + species[49] = +1.60442030e-02 - 1.05666440e-05 * T + 2.28895770e-09 * T2 - + 1.57569136e-13 * T3; // species 50: C3H8 - result += y[50] * - (+7.53413680e+00 + 1.88722390e-02 * T - 6.27184910e-06 * T2 + - 9.14756490e-10 * T3 - 4.78380690e-14 * T4) * - 0.0226772796335352; + species[50] = +1.88722390e-02 - 1.25436982e-05 * T + 2.74426947e-09 * T2 - + 1.91352276e-13 * T3; // species 51: CH2CHO - result += y[51] * - (+5.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + - 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * - 0.0232315019165989; + species[51] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - + 8.70406800e-14 * T3; // species 52: CH3CHO - result += y[52] * - (+5.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + - 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * - 0.0226999296302181; + species[52] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - + 1.63939452e-13 * T3; // species 70: iC3H7 - result += y[70] * - (+6.51927410e+00 + 1.72201040e-02 * T - 5.73642170e-06 * T2 + - 8.41307320e-10 * T3 - 4.45659130e-14 * T4) * - 0.0232077792476038; + species[70] = +1.72201040e-02 - 1.14728434e-05 * T + 2.52392196e-09 * T2 - + 1.78263652e-13 * T3; // species 71: nC3H7 - result += y[71] * - (+7.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + - 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * - 0.0232077792476038; + species[71] = +1.60314850e-02 - 1.05440476e-05 * T + 2.27665056e-09 * T2 - + 1.55450876e-13 * T3; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 43: HCNO - result += y[43] * - (+2.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + - 4.41432836e-09 * T3 - 7.57521466e-13 * T4) * - 0.0232423009877978; + species[43] = +1.27505342e-02 - 2.09588472e-05 * T + 1.32429851e-08 * T2 - + 3.03008586e-12 * T3; } else { // species 43: HCNO - result += y[43] * - (+6.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + - 1.71666528e-10 * T3 - 1.01439391e-14 * T4) * - 0.0232423009877978; + species[43] = +3.02778626e-03 - 2.15408692e-06 * T + 5.14999584e-10 * T2 - + 4.05757564e-14 * T3; } // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN - result += y[44] * - (+3.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + - 5.17195767e-10 * T3 + 1.19360788e-14 * T4) * - 0.0232423009877978; + species[44] = +6.88667922e-03 - 6.42975728e-06 * T + 1.55158730e-09 * T2 + + 4.77443152e-14 * T3; } else { // species 44: HOCN - result += y[44] * - (+5.89784885e+00 + 3.16789393e-03 * T - 1.11801064e-06 * T2 + - 1.77243144e-10 * T3 - 1.04339177e-14 * T4) * - 0.0232423009877978; + species[44] = +3.16789393e-03 - 2.23602128e-06 * T + 5.31729432e-10 * T2 - + 4.17356708e-14 * T3; } // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO - result += y[45] * - (+3.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - - 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * - 0.0232423009877978; + species[45] = +7.30282357e-03 - 4.56100006e-06 * T - 1.98381389e-09 * T2 + + 1.44894301e-12 * T3; } else { // species 45: HNCO - result += y[45] * - (+6.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + - 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * - 0.0232423009877978; + species[45] = +3.17864004e-03 - 2.18757510e-06 * T + 5.12205489e-10 * T2 - + 3.98008782e-14 * T3; } // species with no change at a midpoint T // species 48: AR - result += y[48] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0250312891113892; + species[48] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species with midpoint at T=1250 kelvin if (T < 1250) { // species 53: HF - result += y[53] * - (+3.43657390e+00 + 4.86020720e-04 * T - 1.25239710e-06 * T2 + - 1.36475000e-09 * T3 - 4.09574040e-13 * T4) * - 0.0499839972159217; + species[53] = +4.86020720e-04 - 2.50479420e-06 * T + 4.09425000e-09 * T2 - + 1.63829616e-12 * T3; // species 59: CF4 - result += y[59] * - (+3.29573530e-01 + 3.32696030e-02 * T - 3.88267060e-05 * T2 + - 2.20593470e-08 * T3 - 4.94837330e-12 * T4) * - 0.0113630407528107; + species[59] = +3.32696030e-02 - 7.76534120e-05 * T + 6.61780410e-08 * T2 - + 1.97934932e-11 * T3; // species 62: CF3 - result += y[62] * - (+1.35728710e+00 + 2.15758050e-02 * T - 2.39019820e-05 * T2 + - 1.29611090e-08 * T3 - 2.80173150e-12 * T4) * - 0.0144914495000541; + species[62] = +2.15758050e-02 - 4.78039640e-05 * T + 3.88833270e-08 * T2 - + 1.12069260e-11 * T3; // species 66: CF3O - result += y[66] * - (+1.38723980e+00 + 2.98955400e-02 * T - 3.42744960e-05 * T2 + - 1.91805700e-08 * T3 - 4.24959350e-12 * T4) * - 0.0117639848900014; + species[66] = +2.98955400e-02 - 6.85489920e-05 * T + 5.75417100e-08 * T2 - + 1.69983740e-11 * T3; // species 69: CFO - result += y[69] * - (+2.94060800e+00 + 7.47091680e-03 * T - 6.21833160e-06 * T2 + - 2.62916350e-09 * T3 - 4.73221880e-13 * T4) * - 0.0212727923671973; + species[69] = +7.47091680e-03 - 1.24366632e-05 * T + 7.88749050e-09 * T2 - + 1.89288752e-12 * T3; } else { // species 53: HF - result += y[53] * - (+2.78129810e+00 + 1.03959080e-03 * T - 2.41735500e-07 * T2 + - 2.68415900e-11 * T3 - 1.09766370e-15 * T4) * - 0.0499839972159217; + species[53] = +1.03959080e-03 - 4.83471000e-07 * T + 8.05247700e-11 * T2 - + 4.39065480e-15 * T3; // species 59: CF4 - result += y[59] * - (+9.80831530e+00 + 3.28269300e-03 * T - 1.34044840e-06 * T2 + - 2.43738290e-10 * T3 - 1.62861580e-14 * T4) * - 0.0113630407528107; + species[59] = +3.28269300e-03 - 2.68089680e-06 * T + 7.31214870e-10 * T2 - + 6.51446320e-14 * T3; // species 62: CF3 - result += y[62] * - (+7.73167070e+00 + 2.27114640e-03 * T - 8.90496400e-07 * T2 + - 1.52938340e-10 * T3 - 9.50837580e-15 * T4) * - 0.0144914495000541; + species[62] = +2.27114640e-03 - 1.78099280e-06 * T + 4.58815020e-10 * T2 - + 3.80335032e-14 * T3; // species 66: CF3O - result += y[66] * - (+9.82040840e+00 + 3.38915830e-03 * T - 1.44653890e-06 * T2 + - 2.76961700e-10 * T3 - 1.95580340e-14 * T4) * - 0.0117639848900014; + species[66] = +3.38915830e-03 - 2.89307780e-06 * T + 8.30885100e-10 * T2 - + 7.82321360e-14 * T3; // species 69: CFO - result += y[69] * - (+5.14996370e+00 + 1.84938470e-03 * T - 7.40231870e-07 * T2 + - 1.32784990e-10 * T3 - 8.83059970e-15 * T4) * - 0.0212727923671973; + species[69] = +1.84938470e-03 - 1.48046374e-06 * T + 3.98354970e-10 * T2 - + 3.53223988e-14 * T3; } // species with midpoint at T=1400 kelvin if (T < 1400) { // species 54: F - result += y[54] * - (+2.90370760e+00 - 6.35296320e-04 * T + 2.64734870e-07 * T2 + - 7.69063060e-11 * T3 - 5.45253550e-14 * T4) * - 0.0526360026903488; + species[54] = -6.35296320e-04 + 5.29469740e-07 * T + 2.30718918e-10 * T2 - + 2.18101420e-13 * T3; } else { // species 54: F - result += y[54] * - (+2.65116610e+00 - 1.40129710e-04 * T + 5.19236430e-08 * T2 - - 8.84954450e-12 * T3 + 5.90280140e-16 * T4) * - 0.0526360026903488; + species[54] = -1.40129710e-04 + 1.03847286e-07 * T - 2.65486335e-11 * T2 + + 2.36112056e-15 * T3; } // species with midpoint at T=1150 kelvin if (T < 1150) { // species 55: F2 - result += y[55] * - (+2.66955040e+00 + 5.29418460e-03 * T - 6.47090950e-06 * T2 + - 3.91833470e-09 * T3 - 9.38451350e-13 * T4) * - 0.0263180013451744; + species[55] = +5.29418460e-03 - 1.29418190e-05 * T + 1.17550041e-08 * T2 - + 3.75380540e-12 * T3; // species 61: CHF2 - result += y[61] * - (+1.83276330e+00 + 1.34163800e-02 * T - 9.54328380e-06 * T2 + - 2.95929680e-09 * T3 - 2.79199920e-13 * T4) * - 0.0196017680012705; + species[61] = +1.34163800e-02 - 1.90865676e-05 * T + 8.87789040e-09 * T2 - + 1.11679968e-12 * T3; // species 67: CF2O - result += y[67] * - (+1.17613860e+00 + 2.10869880e-02 * T - 2.39215710e-05 * T2 + - 1.39949130e-08 * T3 - 3.37605360e-12 * T4) * - 0.0151499527951878; - // species 68: CHFO - result += y[68] * - (+2.11849750e+00 + 1.07739880e-02 * T - 5.51581630e-06 * T2 + - 5.81519320e-10 * T3 + 2.17042090e-13 * T4) * - 0.0208262163370573; + species[67] = +2.10869880e-02 - 4.78431420e-05 * T + 4.19847390e-08 * T2 - + 1.35042144e-11 * T3; + // species 68: CHFO + species[68] = +1.07739880e-02 - 1.10316326e-05 * T + 1.74455796e-09 * T2 + + 8.68168360e-13 * T3; } else { // species 55: F2 - result += y[55] * - (+4.05774200e+00 + 6.00033760e-04 * T - 2.19217870e-07 * T2 + - 4.31507570e-11 * T3 - 3.12588420e-15 * T4) * - 0.0263180013451744; + species[55] = +6.00033760e-04 - 4.38435740e-07 * T + 1.29452271e-10 * T2 - + 1.25035368e-14 * T3; // species 61: CHF2 - result += y[61] * - (+5.44828140e+00 + 4.41165400e-03 * T - 1.74188580e-06 * T2 + - 3.09199590e-10 * T3 - 2.01761880e-14 * T4) * - 0.0196017680012705; + species[61] = +4.41165400e-03 - 3.48377160e-06 * T + 9.27598770e-10 * T2 - + 8.07047520e-14 * T3; // species 67: CF2O - result += y[67] * - (+6.79131030e+00 + 3.38305420e-03 * T - 1.43011730e-06 * T2 + - 2.71225720e-10 * T3 - 1.90523810e-14 * T4) * - 0.0151499527951878; + species[67] = +3.38305420e-03 - 2.86023460e-06 * T + 8.13677160e-10 * T2 - + 7.62095240e-14 * T3; // species 68: CHFO - result += y[68] * - (+4.81925460e+00 + 5.05418230e-03 * T - 2.01421170e-06 * T2 + - 3.63590850e-10 * T3 - 2.44724070e-14 * T4) * - 0.0208262163370573; + species[68] = +5.05418230e-03 - 4.02842340e-06 * T + 1.09077255e-09 * T2 - + 9.78896280e-14 * T3; } // species with midpoint at T=1100 kelvin if (T < 1100) { // species 56: CH3F - result += y[56] * - (+2.59623660e+00 + 3.65316940e-03 * T + 1.31032310e-05 * T2 - - 1.45329890e-08 * T3 + 4.48014270e-12 * T4) * - 0.0293828975965344; + species[56] = +3.65316940e-03 + 2.62064620e-05 * T - 4.35989670e-08 * T2 + + 1.79205708e-11 * T3; // species 57: CH2F2 - result += y[57] * - (+1.73900540e+00 + 1.19379250e-02 * T - 2.69320910e-07 * T2 - - 5.51893530e-09 * T3 + 2.18135490e-12 * T4) * - 0.0192219691449264; + species[57] = +1.19379250e-02 - 5.38641820e-07 * T - 1.65568059e-08 * T2 + + 8.72541960e-12 * T3; // species 65: CF - result += y[65] * - (+3.35383910e+00 + 2.09097030e-04 * T + 3.20774310e-06 * T2 - - 3.66875370e-09 * T3 + 1.19863110e-12 * T4) * - 0.0322482827142312; + species[65] = +2.09097030e-04 + 6.41548620e-06 * T - 1.10062611e-08 * T2 + + 4.79452440e-12 * T3; } else { // species 56: CH3F - result += y[56] * - (+2.64400090e+00 + 9.97250770e-03 * T - 3.98497250e-06 * T2 + - 7.25147620e-10 * T3 - 4.88439960e-14 * T4) * - 0.0293828975965344; + species[56] = +9.97250770e-03 - 7.96994500e-06 * T + 2.17544286e-09 * T2 - + 1.95375984e-13 * T3; // species 57: CH2F2 - result += y[57] * - (+4.55849840e+00 + 8.31978790e-03 * T - 3.37156980e-06 * T2 + - 6.18796870e-10 * T3 - 4.19515430e-14 * T4) * - 0.0192219691449264; + species[57] = +8.31978790e-03 - 6.74313960e-06 * T + 1.85639061e-09 * T2 - + 1.67806172e-13 * T3; // species 65: CF - result += y[65] * - (+3.66496780e+00 + 9.73680640e-04 * T - 4.10982360e-07 * T2 + - 8.00628750e-11 * T3 - 5.64980680e-15 * T4) * - 0.0322482827142312; + species[65] = +9.73680640e-04 - 8.21964720e-07 * T + 2.40188625e-10 * T2 - + 2.25992272e-14 * T3; } // species with midpoint at T=1300 kelvin if (T < 1300) { // species 58: CHF3 - result += y[58] * - (+6.80758290e-01 + 2.39859100e-02 * T - 2.18335980e-05 * T2 + - 9.98025680e-09 * T3 - 1.85179010e-12 * T4) * - 0.0142828149785382; + species[58] = +2.39859100e-02 - 4.36671960e-05 * T + 2.99407704e-08 * T2 - + 7.40716040e-12 * T3; // species 60: CH2F - result += y[60] * - (+2.11797450e+00 + 1.02392700e-02 * T - 6.62088920e-06 * T2 + - 2.37857030e-09 * T3 - 3.89335870e-13 * T4) * - 0.0302797211911208; + species[60] = +1.02392700e-02 - 1.32417784e-05 * T + 7.13571090e-09 * T2 - + 1.55734348e-12 * T3; // species 63: CHF - result += y[63] * - (+3.34483880e+00 + 2.35460520e-03 * T + 1.93982930e-06 * T2 - - 2.65250570e-09 * T3 + 7.91169370e-13 * T4) * - 0.0312330139614702; + species[63] = +2.35460520e-03 + 3.87965860e-06 * T - 7.95751710e-09 * T2 + + 3.16467748e-12 * T3; // species 64: CF2 - result += y[64] * - (+2.28591330e+00 + 1.07607860e-02 * T - 1.05382010e-05 * T2 + - 4.89881380e-09 * T3 - 8.86384280e-13 * T4) * - 0.0199968779570337; + species[64] = +1.07607860e-02 - 2.10764020e-05 * T + 1.46964414e-08 * T2 - + 3.54553712e-12 * T3; } else { // species 58: CHF3 - result += y[58] * - (+7.52416890e+00 + 5.23004720e-03 * T - 2.03600320e-06 * T2 + - 3.57295560e-10 * T3 - 2.30997270e-14 * T4) * - 0.0142828149785382; + species[58] = +5.23004720e-03 - 4.07200640e-06 * T + 1.07188668e-09 * T2 - + 9.23989080e-14 * T3; // species 60: CH2F - result += y[60] * - (+4.06013010e+00 + 5.46642290e-03 * T - 2.10949390e-06 * T2 + - 3.74458110e-10 * T3 - 2.47400060e-14 * T4) * - 0.0302797211911208; + species[60] = +5.46642290e-03 - 4.21898780e-06 * T + 1.12337433e-09 * T2 - + 9.89600240e-14 * T3; // species 63: CHF - result += y[63] * - (+4.48365700e+00 + 1.74963530e-03 * T - 5.04790250e-07 * T2 + - 1.08952650e-10 * T3 - 9.87898230e-15 * T4) * - 0.0312330139614702; + species[63] = +1.74963530e-03 - 1.00958050e-06 * T + 3.26857950e-10 * T2 - + 3.95159292e-14 * T3; // species 64: CF2 - result += y[64] * - (+5.33120660e+00 + 1.97748380e-03 * T - 9.60247910e-07 * T2 + - 2.10703690e-10 * T3 - 1.59539770e-14 * T4) * - 0.0199968779570337; + species[64] = +1.97748380e-03 - 1.92049582e-06 * T + 6.32111070e-10 * T2 - + 6.38159080e-14 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[72]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[72]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 72; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -5851,513 +5545,513 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 0: H2 result += y[0] * - (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * 0.4960317460317460; // species 1: H result += y[1] * - (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * 0.9920634920634921; // species 2: O result += y[2] * - (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * 0.0625039064941559; // species 3: O2 result += y[3] * - (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * 0.0312519532470779; // species 4: OH result += y[4] * - (+2.99201543e+00 - 2.40131752e-03 * T + 4.61793841e-06 * T2 - + (+3.99201543e+00 - 2.40131752e-03 * T + 4.61793841e-06 * T2 - 3.88113333e-09 * T3 + 1.36411470e-12 * T4) * 0.0587993179279120; // species 5: H2O result += y[5] * - (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * 0.0555092978073827; // species 6: HO2 result += y[6] * - (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * 0.0302975216627280; // species 7: H2O2 result += y[7] * - (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * 0.0293996589639560; // species 8: C result += y[8] * - (+1.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - + (+2.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - 7.32234889e-10 * T3 + 2.66521446e-13 * T4) * 0.0832570144034635; // species 9: CH result += y[9] * - (+2.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + + (+3.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * 0.0768108149627468; // species 10: CH2 result += y[10] * - (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * 0.0712910814857061; // species 11: CH2(S) result += y[11] * - (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * 0.0712910814857061; // species 12: CH3 result += y[12] * - (+2.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - + (+3.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * 0.0665114732291320; // species 13: CH4 result += y[13] * - (+4.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - + (+5.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * 0.0623324814560868; // species 14: CO result += y[14] * - (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * 0.0357015351660121; // species 15: CO2 result += y[15] * - (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * 0.0227226249176305; // species 16: HCO result += y[16] * - (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * 0.0344613688055690; // species 17: CH2O result += y[17] * - (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * 0.0333044694598015; // species 18: CH2OH result += y[18] * - (+2.86388918e+00 + 5.59672304e-03 * T + 5.93271791e-06 * T2 - + (+3.86388918e+00 + 5.59672304e-03 * T + 5.93271791e-06 * T2 - 1.04532012e-08 * T3 + 4.36967278e-12 * T4) * 0.0322227234645872; // species 19: CH3O result += y[19] * - (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - 7.37763600e-09 * T3 + 2.07561000e-12 * T4) * 0.0322227234645872; // species 20: CH3OH result += y[20] * - (+4.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - + (+5.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * 0.0312090381374446; // species 21: C2H result += y[21] * - (+1.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + + (+2.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * 0.0399520575309628; // species 22: C2H2 result += y[22] * - (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * 0.0384054074813734; // species 23: C2H3 result += y[23] * - (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * 0.0369740442209569; // species 24: C2H4 result += y[24] * - (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * 0.0356455407428531; // species 25: C2H5 result += y[25] * - (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * 0.0344091941366733; // species 26: C2H6 result += y[26] * - (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * 0.0332557366145660; // species 27: HCCO result += y[27] * - (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * 0.0243730044602598; // species 28: CH2CO result += y[28] * - (+1.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + + (+2.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * 0.0237885672145967; // species 29: HCCOH result += y[29] * - (+2.42373300e-01 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + + (+1.24237330e+00 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + 4.31371310e-08 * T3 - 1.40145940e-11 * T4) * 0.0237885672145967; // species 30: N result += y[30] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.0713928749910759; // species 31: NH result += y[31] * - (+2.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + + (+3.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + 2.48164420e-09 * T3 - 1.03569670e-12 * T4) * 0.0666000666000666; // species 32: NH2 result += y[32] * - (+3.20400290e+00 - 2.10613850e-03 * T + 7.10683480e-06 * T2 - + (+4.20400290e+00 - 2.10613850e-03 * T + 7.10683480e-06 * T2 - 5.61151970e-09 * T3 + 1.64407170e-12 * T4) * 0.0624102852150034; // species 33: NH3 result += y[33] * - (+3.28602740e+00 - 4.66052300e-03 * T + 2.17185130e-05 * T2 - + (+4.28602740e+00 - 4.66052300e-03 * T + 2.17185130e-05 * T2 - 2.28088870e-08 * T3 + 8.26380460e-12 * T4) * 0.0587164582232400; // species 34: NNH result += y[34] * - (+3.34469270e+00 - 4.84970720e-03 * T + 2.00594590e-05 * T2 - + (+4.34469270e+00 - 4.84970720e-03 * T + 2.00594590e-05 * T2 - 2.17264640e-08 * T3 + 7.94695390e-12 * T4) * 0.0344566191165323; // species 35: NO result += y[35] * - (+3.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - + (+4.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - 9.33613540e-09 * T3 + 2.80357700e-12 * T4) * 0.0333266679997334; // species 36: NO2 result += y[36] * - (+2.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - + (+3.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - 2.04754260e-08 * T3 + 7.83505640e-12 * T4) * 0.0217367677426367; // species 37: N2O result += y[37] * - (+1.25715020e+00 + 1.13047280e-02 * T - 1.36713190e-05 * T2 + + (+2.25715020e+00 + 1.13047280e-02 * T - 1.36713190e-05 * T2 + 9.68198060e-09 * T3 - 2.93071820e-12 * T4) * 0.0227205598345943; // species 38: HNO result += y[38] * - (+3.53349160e+00 - 5.66961710e-03 * T + 1.84732070e-05 * T2 - + (+4.53349160e+00 - 5.66961710e-03 * T + 1.84732070e-05 * T2 - 1.71370940e-08 * T3 + 5.54545730e-12 * T4) * 0.0322435029341588; // species 39: CN result += y[39] * - (+2.61293510e+00 - 9.55513270e-04 * T + 2.14429770e-06 * T2 - + (+3.61293510e+00 - 9.55513270e-04 * T + 2.14429770e-06 * T2 - 3.15163230e-10 * T3 - 4.64303560e-13 * T4) * 0.0384349296640787; // species 40: HCN result += y[40] * - (+1.25898860e+00 + 1.00511700e-02 * T - 1.33517630e-05 * T2 + + (+2.25898860e+00 + 1.00511700e-02 * T - 1.33517630e-05 * T2 + 1.00923490e-08 * T3 - 3.00890280e-12 * T4) * 0.0370014060534300; // species 41: H2CN result += y[41] * - (+1.85166100e+00 + 5.69523310e-03 * T + 1.07114000e-06 * T2 - + (+2.85166100e+00 + 5.69523310e-03 * T + 1.07114000e-06 * T2 - 1.62261200e-09 * T3 - 2.35110810e-13 * T4) * 0.0356709709638296; // species 42: HCNN result += y[42] * - (+1.52431940e+00 + 1.59606190e-02 * T - 1.88163540e-05 * T2 + + (+2.52431940e+00 + 1.59606190e-02 * T - 1.88163540e-05 * T2 + 1.21255400e-08 * T3 - 3.23573780e-12 * T4) * 0.0243706285185095; // species 46: NCO result += y[46] * - (+1.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + + (+2.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + 4.80169640e-09 * T3 - 1.33135950e-12 * T4) * 0.0237998905205036; // species 47: N2 result += y[47] * - (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * 0.0356964374955379; // species 49: C3H7 result += y[49] * - (+5.15518000e-02 + 2.59919800e-02 * T + 2.38005400e-06 * T2 - + (+1.05155180e+00 + 2.59919800e-02 * T + 2.38005400e-06 * T2 - 1.96095690e-08 * T3 + 9.37324700e-12 * T4) * 0.0232077792476038; // species 50: C3H8 result += y[50] * - (-6.64461900e-02 + 2.64245790e-02 * T + 6.10597270e-06 * T2 - + (+9.33553810e-01 + 2.64245790e-02 * T + 6.10597270e-06 * T2 - 2.19774990e-08 * T3 + 9.51492530e-12 * T4) * 0.0226772796335352; // species 51: CH2CHO result += y[51] * - (+2.40906200e+00 + 1.07385740e-02 * T + 1.89149200e-06 * T2 - + (+3.40906200e+00 + 1.07385740e-02 * T + 1.89149200e-06 * T2 - 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * 0.0232315019165989; // species 52: CH3CHO result += y[52] * - (+3.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - + (+4.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * 0.0226999296302181; // species 70: iC3H7 result += y[70] * - (+4.44919900e-01 + 2.09991120e-02 * T + 7.70362220e-06 * T2 - + (+1.44491990e+00 + 2.09991120e-02 * T + 7.70362220e-06 * T2 - 1.84762530e-08 * T3 + 7.12829620e-12 * T4) * 0.0232077792476038; // species 71: nC3H7 result += y[71] * - (+4.91173000e-02 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - + (+1.04911730e+00 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * 0.0232077792476038; } else { // species 0: H2 result += y[0] * - (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * 0.4960317460317460; // species 1: H result += y[1] * - (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * 0.9920634920634921; // species 2: O result += y[2] * - (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * 0.0625039064941559; // species 3: O2 result += y[3] * - (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * 0.0312519532470779; // species 4: OH result += y[4] * - (+2.09288767e+00 + 5.48429716e-04 * T + 1.26505228e-07 * T2 - + (+3.09288767e+00 + 5.48429716e-04 * T + 1.26505228e-07 * T2 - 8.79461556e-11 * T3 + 1.17412376e-14 * T4) * 0.0587993179279120; // species 5: H2O result += y[5] * - (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * 0.0555092978073827; // species 6: HO2 result += y[6] * - (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * 0.0302975216627280; // species 7: H2O2 result += y[7] * - (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * 0.0293996589639560; // species 8: C result += y[8] * - (+1.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + + (+2.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + 3.74291029e-11 * T3 - 4.87277893e-15 * T4) * 0.0832570144034635; // species 9: CH result += y[9] * - (+1.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - + (+2.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * 0.0768108149627468; // species 10: CH2 result += y[10] * - (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * 0.0712910814857061; // species 11: CH2(S) result += y[11] * - (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * 0.0712910814857061; // species 12: CH3 result += y[12] * - (+1.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + + (+2.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * 0.0665114732291320; // species 13: CH4 result += y[13] * - (-9.25148505e-01 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + + (+7.48514950e-02 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * 0.0623324814560868; // species 14: CO result += y[14] * - (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * 0.0357015351660121; // species 15: CO2 result += y[15] * - (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * 0.0227226249176305; // species 16: HCO result += y[16] * - (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * 0.0344613688055690; // species 17: CH2O result += y[17] * - (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * 0.0333044694598015; // species 18: CH2OH result += y[18] * - (+2.69266569e+00 + 8.64576797e-03 * T - 3.75101120e-06 * T2 + + (+3.69266569e+00 + 8.64576797e-03 * T - 3.75101120e-06 * T2 + 7.87234636e-10 * T3 - 6.48554201e-14 * T4) * 0.0322227234645872; // species 19: CH3O result += y[19] * - (+2.77079900e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + (+3.77079900e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * 0.0322227234645872; // species 20: CH3OH result += y[20] * - (+7.89707910e-01 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + + (+1.78970791e+00 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * 0.0312090381374446; // species 21: C2H result += y[21] * - (+2.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + + (+3.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * 0.0399520575309628; // species 22: C2H2 result += y[22] * - (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * 0.0384054074813734; // species 23: C2H3 result += y[23] * - (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * 0.0369740442209569; // species 24: C2H4 result += y[24] * - (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * 0.0356455407428531; // species 25: C2H5 result += y[25] * - (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * 0.0344091941366733; // species 26: C2H6 result += y[26] * - (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * 0.0332557366145660; // species 27: HCCO result += y[27] * - (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * 0.0243730044602598; // species 28: CH2CO result += y[28] * - (+3.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + + (+4.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * 0.0237885672145967; // species 29: HCCOH result += y[29] * - (+4.92382910e+00 + 6.79236000e-03 * T - 2.56585640e-06 * T2 + + (+5.92382910e+00 + 6.79236000e-03 * T - 2.56585640e-06 * T2 + 4.49878410e-10 * T3 - 2.99401010e-14 * T4) * 0.0237885672145967; // species 30: N result += y[30] * - (+1.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + + (+2.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + 3.02262450e-11 * T3 - 2.03609820e-15 * T4) * 0.0713928749910759; // species 31: NH result += y[31] * - (+1.78369280e+00 + 1.32984300e-03 * T - 4.24780470e-07 * T2 + + (+2.78369280e+00 + 1.32984300e-03 * T - 4.24780470e-07 * T2 + 7.83485010e-11 * T3 - 5.50444700e-15 * T4) * 0.0666000666000666; // species 32: NH2 result += y[32] * - (+1.83474210e+00 + 3.20730820e-03 * T - 9.33908040e-07 * T2 + + (+2.83474210e+00 + 3.20730820e-03 * T - 9.33908040e-07 * T2 + 1.37029530e-10 * T3 - 7.92061440e-15 * T4) * 0.0624102852150034; // species 33: NH3 result += y[33] * - (+1.63445210e+00 + 5.66625600e-03 * T - 1.72786760e-06 * T2 + + (+2.63445210e+00 + 5.66625600e-03 * T - 1.72786760e-06 * T2 + 2.38671610e-10 * T3 - 1.25787860e-14 * T4) * 0.0587164582232400; // species 34: NNH result += y[34] * - (+2.76675440e+00 + 2.89150820e-03 * T - 1.04166200e-06 * T2 + + (+3.76675440e+00 + 2.89150820e-03 * T - 1.04166200e-06 * T2 + 1.68425940e-10 * T3 - 1.00918960e-14 * T4) * 0.0344566191165323; // species 35: NO result += y[35] * - (+2.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + + (+3.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + 6.94576690e-11 * T3 - 4.03360990e-15 * T4) * 0.0333266679997334; // species 36: NO2 result += y[36] * - (+3.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + + (+4.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + 1.57475100e-10 * T3 - 1.05108950e-14 * T4) * 0.0217367677426367; // species 37: N2O result += y[37] * - (+3.82307290e+00 + 2.62702510e-03 * T - 9.58508740e-07 * T2 + + (+4.82307290e+00 + 2.62702510e-03 * T - 9.58508740e-07 * T2 + 1.60007120e-10 * T3 - 9.77523030e-15 * T4) * 0.0227205598345943; // species 38: HNO result += y[38] * - (+1.97925090e+00 + 3.49440590e-03 * T - 7.85497780e-07 * T2 + + (+2.97925090e+00 + 3.49440590e-03 * T - 7.85497780e-07 * T2 + 5.74795940e-11 * T3 - 1.93359160e-16 * T4) * 0.0322435029341588; // species 39: CN result += y[39] * - (+2.74598050e+00 + 4.34507750e-05 * T + 2.97059840e-07 * T2 - + (+3.74598050e+00 + 4.34507750e-05 * T + 2.97059840e-07 * T2 - 6.86518060e-11 * T3 + 4.41341730e-15 * T4) * 0.0384349296640787; // species 40: HCN result += y[40] * - (+2.80223920e+00 + 3.14642280e-03 * T - 1.06321850e-06 * T2 + + (+3.80223920e+00 + 3.14642280e-03 * T - 1.06321850e-06 * T2 + 1.66197570e-10 * T3 - 9.79975700e-15 * T4) * 0.0370014060534300; // species 41: H2CN result += y[41] * - (+4.20970300e+00 + 2.96929110e-03 * T - 2.85558910e-07 * T2 - + (+5.20970300e+00 + 2.96929110e-03 * T - 2.85558910e-07 * T2 - 1.63555000e-10 * T3 + 3.04325890e-14 * T4) * 0.0356709709638296; // species 42: HCNN result += y[42] * - (+4.89463620e+00 + 3.98959590e-03 * T - 1.59823800e-06 * T2 + + (+5.89463620e+00 + 3.98959590e-03 * T - 1.59823800e-06 * T2 + 2.92493950e-10 * T3 - 2.00946860e-14 * T4) * 0.0243706285185095; // species 46: NCO result += y[46] * - (+4.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + + (+5.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + 1.47890980e-10 * T3 - 9.09779960e-15 * T4) * 0.0237998905205036; // species 47: N2 result += y[47] * - (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; // species 49: C3H7 result += y[49] * - (+6.70269870e+00 + 1.60442030e-02 * T - 5.28332200e-06 * T2 + + (+7.70269870e+00 + 1.60442030e-02 * T - 5.28332200e-06 * T2 + 7.62985900e-10 * T3 - 3.93922840e-14 * T4) * 0.0232077792476038; // species 50: C3H8 result += y[50] * - (+6.53413680e+00 + 1.88722390e-02 * T - 6.27184910e-06 * T2 + + (+7.53413680e+00 + 1.88722390e-02 * T - 6.27184910e-06 * T2 + 9.14756490e-10 * T3 - 4.78380690e-14 * T4) * 0.0226772796335352; // species 51: CH2CHO result += y[51] * - (+4.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + + (+5.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * 0.0232315019165989; // species 52: CH3CHO result += y[52] * - (+4.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + + (+5.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * 0.0226999296302181; // species 70: iC3H7 result += y[70] * - (+5.51927410e+00 + 1.72201040e-02 * T - 5.73642170e-06 * T2 + + (+6.51927410e+00 + 1.72201040e-02 * T - 5.73642170e-06 * T2 + 8.41307320e-10 * T3 - 4.45659130e-14 * T4) * 0.0232077792476038; // species 71: nC3H7 result += y[71] * - (+6.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + + (+7.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * 0.0232077792476038; } @@ -6366,13 +6060,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1382) { // species 43: HCNO result += y[43] * - (+1.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + + (+2.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + 4.41432836e-09 * T3 - 7.57521466e-13 * T4) * 0.0232423009877978; } else { // species 43: HCNO result += y[43] * - (+5.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + + (+6.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + 1.71666528e-10 * T3 - 1.01439391e-14 * T4) * 0.0232423009877978; } @@ -6381,13 +6075,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1368) { // species 44: HOCN result += y[44] * - (+2.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + + (+3.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + 5.17195767e-10 * T3 + 1.19360788e-14 * T4) * 0.0232423009877978; } else { // species 44: HOCN result += y[44] * - (+4.89784885e+00 + 3.16789393e-03 * T - 1.11801064e-06 * T2 + + (+5.89784885e+00 + 3.16789393e-03 * T - 1.11801064e-06 * T2 + 1.77243144e-10 * T3 - 1.04339177e-14 * T4) * 0.0232423009877978; } @@ -6396,13 +6090,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1478) { // species 45: HNCO result += y[45] * - (+2.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - + (+3.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * 0.0232423009877978; } else { // species 45: HNCO result += y[45] * - (+5.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + + (+6.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * 0.0232423009877978; } @@ -6410,7 +6104,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species with no change at a midpoint T // species 48: AR result += y[48] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.0250312891113892; @@ -6418,53 +6112,53 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1250) { // species 53: HF result += y[53] * - (+2.43657390e+00 + 4.86020720e-04 * T - 1.25239710e-06 * T2 + + (+3.43657390e+00 + 4.86020720e-04 * T - 1.25239710e-06 * T2 + 1.36475000e-09 * T3 - 4.09574040e-13 * T4) * 0.0499839972159217; // species 59: CF4 result += y[59] * - (-6.70426470e-01 + 3.32696030e-02 * T - 3.88267060e-05 * T2 + + (+3.29573530e-01 + 3.32696030e-02 * T - 3.88267060e-05 * T2 + 2.20593470e-08 * T3 - 4.94837330e-12 * T4) * 0.0113630407528107; // species 62: CF3 result += y[62] * - (+3.57287100e-01 + 2.15758050e-02 * T - 2.39019820e-05 * T2 + + (+1.35728710e+00 + 2.15758050e-02 * T - 2.39019820e-05 * T2 + 1.29611090e-08 * T3 - 2.80173150e-12 * T4) * 0.0144914495000541; // species 66: CF3O result += y[66] * - (+3.87239800e-01 + 2.98955400e-02 * T - 3.42744960e-05 * T2 + + (+1.38723980e+00 + 2.98955400e-02 * T - 3.42744960e-05 * T2 + 1.91805700e-08 * T3 - 4.24959350e-12 * T4) * 0.0117639848900014; // species 69: CFO result += y[69] * - (+1.94060800e+00 + 7.47091680e-03 * T - 6.21833160e-06 * T2 + + (+2.94060800e+00 + 7.47091680e-03 * T - 6.21833160e-06 * T2 + 2.62916350e-09 * T3 - 4.73221880e-13 * T4) * 0.0212727923671973; } else { // species 53: HF result += y[53] * - (+1.78129810e+00 + 1.03959080e-03 * T - 2.41735500e-07 * T2 + + (+2.78129810e+00 + 1.03959080e-03 * T - 2.41735500e-07 * T2 + 2.68415900e-11 * T3 - 1.09766370e-15 * T4) * 0.0499839972159217; // species 59: CF4 result += y[59] * - (+8.80831530e+00 + 3.28269300e-03 * T - 1.34044840e-06 * T2 + + (+9.80831530e+00 + 3.28269300e-03 * T - 1.34044840e-06 * T2 + 2.43738290e-10 * T3 - 1.62861580e-14 * T4) * 0.0113630407528107; // species 62: CF3 result += y[62] * - (+6.73167070e+00 + 2.27114640e-03 * T - 8.90496400e-07 * T2 + + (+7.73167070e+00 + 2.27114640e-03 * T - 8.90496400e-07 * T2 + 1.52938340e-10 * T3 - 9.50837580e-15 * T4) * 0.0144914495000541; // species 66: CF3O result += y[66] * - (+8.82040840e+00 + 3.38915830e-03 * T - 1.44653890e-06 * T2 + + (+9.82040840e+00 + 3.38915830e-03 * T - 1.44653890e-06 * T2 + 2.76961700e-10 * T3 - 1.95580340e-14 * T4) * 0.0117639848900014; // species 69: CFO result += y[69] * - (+4.14996370e+00 + 1.84938470e-03 * T - 7.40231870e-07 * T2 + + (+5.14996370e+00 + 1.84938470e-03 * T - 7.40231870e-07 * T2 + 1.32784990e-10 * T3 - 8.83059970e-15 * T4) * 0.0212727923671973; } @@ -6473,13 +6167,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1400) { // species 54: F result += y[54] * - (+1.90370760e+00 - 6.35296320e-04 * T + 2.64734870e-07 * T2 + + (+2.90370760e+00 - 6.35296320e-04 * T + 2.64734870e-07 * T2 + 7.69063060e-11 * T3 - 5.45253550e-14 * T4) * 0.0526360026903488; } else { // species 54: F result += y[54] * - (+1.65116610e+00 - 1.40129710e-04 * T + 5.19236430e-08 * T2 - + (+2.65116610e+00 - 1.40129710e-04 * T + 5.19236430e-08 * T2 - 8.84954450e-12 * T3 + 5.90280140e-16 * T4) * 0.0526360026903488; } @@ -6488,43 +6182,43 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1150) { // species 55: F2 result += y[55] * - (+1.66955040e+00 + 5.29418460e-03 * T - 6.47090950e-06 * T2 + + (+2.66955040e+00 + 5.29418460e-03 * T - 6.47090950e-06 * T2 + 3.91833470e-09 * T3 - 9.38451350e-13 * T4) * 0.0263180013451744; // species 61: CHF2 result += y[61] * - (+8.32763300e-01 + 1.34163800e-02 * T - 9.54328380e-06 * T2 + + (+1.83276330e+00 + 1.34163800e-02 * T - 9.54328380e-06 * T2 + 2.95929680e-09 * T3 - 2.79199920e-13 * T4) * 0.0196017680012705; // species 67: CF2O result += y[67] * - (+1.76138600e-01 + 2.10869880e-02 * T - 2.39215710e-05 * T2 + + (+1.17613860e+00 + 2.10869880e-02 * T - 2.39215710e-05 * T2 + 1.39949130e-08 * T3 - 3.37605360e-12 * T4) * 0.0151499527951878; // species 68: CHFO result += y[68] * - (+1.11849750e+00 + 1.07739880e-02 * T - 5.51581630e-06 * T2 + + (+2.11849750e+00 + 1.07739880e-02 * T - 5.51581630e-06 * T2 + 5.81519320e-10 * T3 + 2.17042090e-13 * T4) * 0.0208262163370573; } else { // species 55: F2 result += y[55] * - (+3.05774200e+00 + 6.00033760e-04 * T - 2.19217870e-07 * T2 + + (+4.05774200e+00 + 6.00033760e-04 * T - 2.19217870e-07 * T2 + 4.31507570e-11 * T3 - 3.12588420e-15 * T4) * 0.0263180013451744; // species 61: CHF2 result += y[61] * - (+4.44828140e+00 + 4.41165400e-03 * T - 1.74188580e-06 * T2 + + (+5.44828140e+00 + 4.41165400e-03 * T - 1.74188580e-06 * T2 + 3.09199590e-10 * T3 - 2.01761880e-14 * T4) * 0.0196017680012705; // species 67: CF2O result += y[67] * - (+5.79131030e+00 + 3.38305420e-03 * T - 1.43011730e-06 * T2 + + (+6.79131030e+00 + 3.38305420e-03 * T - 1.43011730e-06 * T2 + 2.71225720e-10 * T3 - 1.90523810e-14 * T4) * 0.0151499527951878; // species 68: CHFO result += y[68] * - (+3.81925460e+00 + 5.05418230e-03 * T - 2.01421170e-06 * T2 + + (+4.81925460e+00 + 5.05418230e-03 * T - 2.01421170e-06 * T2 + 3.63590850e-10 * T3 - 2.44724070e-14 * T4) * 0.0208262163370573; } @@ -6533,33 +6227,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1100) { // species 56: CH3F result += y[56] * - (+1.59623660e+00 + 3.65316940e-03 * T + 1.31032310e-05 * T2 - + (+2.59623660e+00 + 3.65316940e-03 * T + 1.31032310e-05 * T2 - 1.45329890e-08 * T3 + 4.48014270e-12 * T4) * 0.0293828975965344; // species 57: CH2F2 result += y[57] * - (+7.39005400e-01 + 1.19379250e-02 * T - 2.69320910e-07 * T2 - + (+1.73900540e+00 + 1.19379250e-02 * T - 2.69320910e-07 * T2 - 5.51893530e-09 * T3 + 2.18135490e-12 * T4) * 0.0192219691449264; // species 65: CF result += y[65] * - (+2.35383910e+00 + 2.09097030e-04 * T + 3.20774310e-06 * T2 - + (+3.35383910e+00 + 2.09097030e-04 * T + 3.20774310e-06 * T2 - 3.66875370e-09 * T3 + 1.19863110e-12 * T4) * 0.0322482827142312; } else { // species 56: CH3F result += y[56] * - (+1.64400090e+00 + 9.97250770e-03 * T - 3.98497250e-06 * T2 + + (+2.64400090e+00 + 9.97250770e-03 * T - 3.98497250e-06 * T2 + 7.25147620e-10 * T3 - 4.88439960e-14 * T4) * 0.0293828975965344; // species 57: CH2F2 result += y[57] * - (+3.55849840e+00 + 8.31978790e-03 * T - 3.37156980e-06 * T2 + + (+4.55849840e+00 + 8.31978790e-03 * T - 3.37156980e-06 * T2 + 6.18796870e-10 * T3 - 4.19515430e-14 * T4) * 0.0192219691449264; // species 65: CF result += y[65] * - (+2.66496780e+00 + 9.73680640e-04 * T - 4.10982360e-07 * T2 + + (+3.66496780e+00 + 9.73680640e-04 * T - 4.10982360e-07 * T2 + 8.00628750e-11 * T3 - 5.64980680e-15 * T4) * 0.0322482827142312; } @@ -6568,1007 +6262,861 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1300) { // species 58: CHF3 result += y[58] * - (-3.19241710e-01 + 2.39859100e-02 * T - 2.18335980e-05 * T2 + + (+6.80758290e-01 + 2.39859100e-02 * T - 2.18335980e-05 * T2 + 9.98025680e-09 * T3 - 1.85179010e-12 * T4) * 0.0142828149785382; // species 60: CH2F result += y[60] * - (+1.11797450e+00 + 1.02392700e-02 * T - 6.62088920e-06 * T2 + + (+2.11797450e+00 + 1.02392700e-02 * T - 6.62088920e-06 * T2 + 2.37857030e-09 * T3 - 3.89335870e-13 * T4) * 0.0302797211911208; // species 63: CHF result += y[63] * - (+2.34483880e+00 + 2.35460520e-03 * T + 1.93982930e-06 * T2 - + (+3.34483880e+00 + 2.35460520e-03 * T + 1.93982930e-06 * T2 - 2.65250570e-09 * T3 + 7.91169370e-13 * T4) * 0.0312330139614702; // species 64: CF2 result += y[64] * - (+1.28591330e+00 + 1.07607860e-02 * T - 1.05382010e-05 * T2 + + (+2.28591330e+00 + 1.07607860e-02 * T - 1.05382010e-05 * T2 + 4.89881380e-09 * T3 - 8.86384280e-13 * T4) * 0.0199968779570337; } else { // species 58: CHF3 result += y[58] * - (+6.52416890e+00 + 5.23004720e-03 * T - 2.03600320e-06 * T2 + + (+7.52416890e+00 + 5.23004720e-03 * T - 2.03600320e-06 * T2 + 3.57295560e-10 * T3 - 2.30997270e-14 * T4) * 0.0142828149785382; // species 60: CH2F result += y[60] * - (+3.06013010e+00 + 5.46642290e-03 * T - 2.10949390e-06 * T2 + + (+4.06013010e+00 + 5.46642290e-03 * T - 2.10949390e-06 * T2 + 3.74458110e-10 * T3 - 2.47400060e-14 * T4) * 0.0302797211911208; // species 63: CHF result += y[63] * - (+3.48365700e+00 + 1.74963530e-03 * T - 5.04790250e-07 * T2 + + (+4.48365700e+00 + 1.74963530e-03 * T - 5.04790250e-07 * T2 + 1.08952650e-10 * T3 - 9.87898230e-15 * T4) * 0.0312330139614702; // species 64: CF2 result += y[64] * - (+4.33120660e+00 + 1.97748380e-03 * T - 9.60247910e-07 * T2 + + (+5.33120660e+00 + 1.97748380e-03 * T - 9.60247910e-07 * T2 + 2.10703690e-10 * T3 - 1.59539770e-14 * T4) * 0.0199968779570337; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[72]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[72]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 72; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 - result += - y[0] * - (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + - 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * - 0.4960317460317460; + result += y[0] * + (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * + 0.4960317460317460; // species 1: H - result += - y[1] * - (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + - 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[1] * + (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * + 0.9920634920634921; // species 2: O - result += - y[2] * - (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * + 0.0625039064941559; // species 3: O2 - result += - y[3] * - (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * - 0.0312519532470779; + result += y[3] * + (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * + 0.0312519532470779; // species 4: OH - result += - y[4] * - (+3.99201543e+00 - 1.20065876e-03 * T + 1.53931280e-06 * T2 - - 9.70283332e-10 * T3 + 2.72822940e-13 * T4 + 3.61508056e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+2.99201543e+00 - 2.40131752e-03 * T + 4.61793841e-06 * T2 - + 3.88113333e-09 * T3 + 1.36411470e-12 * T4) * + 0.0587993179279120; // species 5: H2O - result += - y[5] * - (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * + 0.0555092978073827; // species 6: HO2 - result += - y[6] * - (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * - 0.0302975216627280; + result += y[6] * + (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * + 0.0302975216627280; // species 7: H2O2 - result += - y[7] * - (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * - 0.0293996589639560; + result += y[7] * + (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * + 0.0293996589639560; // species 8: C - result += - y[8] * - (+2.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - - 1.83058722e-10 * T3 + 5.33042892e-14 * T4 + 8.54438832e+04 * invT) * - 0.0832570144034635; + result += y[8] * + (+1.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - + 7.32234889e-10 * T3 + 2.66521446e-13 * T4) * + 0.0832570144034635; // species 9: CH - result += - y[9] * - (+3.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + - 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * - 0.0768108149627468; + result += y[9] * + (+2.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + + 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * + 0.0768108149627468; // species 10: CH2 - result += - y[10] * - (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * - 0.0712910814857061; + result += y[10] * + (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * + 0.0712910814857061; // species 11: CH2(S) - result += - y[11] * - (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * - 0.0712910814857061; + result += y[11] * + (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * + 0.0712910814857061; // species 12: CH3 - result += - y[12] * - (+3.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - - 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * - 0.0665114732291320; + result += y[12] * + (+2.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - + 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * + 0.0665114732291320; // species 13: CH4 - result += - y[13] * - (+5.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - - 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * - 0.0623324814560868; + result += y[13] * + (+4.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - + 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * + 0.0623324814560868; // species 14: CO - result += - y[14] * - (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + - 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * - 0.0357015351660121; + result += y[14] * + (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * + 0.0357015351660121; // species 15: CO2 - result += - y[15] * - (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + - 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * - 0.0227226249176305; + result += y[15] * + (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * + 0.0227226249176305; // species 16: HCO - result += - y[16] * - (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * - 0.0344613688055690; + result += y[16] * + (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * + 0.0344613688055690; // species 17: CH2O - result += - y[17] * - (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * - 0.0333044694598015; + result += y[17] * + (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * + 0.0333044694598015; // species 18: CH2OH - result += - y[18] * - (+3.86388918e+00 + 2.79836152e-03 * T + 1.97757264e-06 * T2 - - 2.61330030e-09 * T3 + 8.73934556e-13 * T4 - 3.19391367e+03 * invT) * - 0.0322227234645872; + result += y[18] * + (+2.86388918e+00 + 5.59672304e-03 * T + 5.93271791e-06 * T2 - + 1.04532012e-08 * T3 + 4.36967278e-12 * T4) * + 0.0322227234645872; // species 19: CH3O - result += - y[19] * - (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - - 1.84440900e-09 * T3 + 4.15122000e-13 * T4 + 9.78601100e+02 * invT) * - 0.0322227234645872; + result += y[19] * + (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + 7.37763600e-09 * T3 + 2.07561000e-12 * T4) * + 0.0322227234645872; // species 20: CH3OH - result += - y[20] * - (+5.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - - 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * - 0.0312090381374446; + result += y[20] * + (+4.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - + 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * + 0.0312090381374446; // species 21: C2H - result += - y[21] * - (+2.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + - 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * - 0.0399520575309628; + result += y[21] * + (+1.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + + 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * + 0.0399520575309628; // species 22: C2H2 - result += - y[22] * - (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + - 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * - 0.0384054074813734; + result += y[22] * + (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * + 0.0384054074813734; // species 23: C2H3 - result += - y[23] * - (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * - 0.0369740442209569; + result += y[23] * + (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * + 0.0369740442209569; // species 24: C2H4 - result += - y[24] * - (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * - 0.0356455407428531; + result += y[24] * + (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * + 0.0356455407428531; // species 25: C2H5 - result += - y[25] * - (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * - 0.0344091941366733; + result += y[25] * + (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * + 0.0344091941366733; // species 26: C2H6 - result += - y[26] * - (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * - 0.0332557366145660; + result += y[26] * + (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * + 0.0332557366145660; // species 27: HCCO - result += - y[27] * - (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + - 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * - 0.0243730044602598; + result += y[27] * + (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * + 0.0243730044602598; // species 28: CH2CO - result += - y[28] * - (+2.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + - 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.04291804e+03 * invT) * - 0.0237885672145967; + result += y[28] * + (+1.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + + 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * + 0.0237885672145967; // species 29: HCCOH - result += - y[29] * - (+1.24237330e+00 + 1.55361005e-02 * T - 1.69556213e-05 * T2 + - 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT) * - 0.0237885672145967; + result += y[29] * + (+2.42373300e-01 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + + 4.31371310e-08 * T3 - 1.40145940e-11 * T4) * + 0.0237885672145967; // species 30: N - result += - y[30] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 5.61046370e+04 * invT) * - 0.0713928749910759; + result += y[30] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.0713928749910759; // species 31: NH - result += - y[31] * - (+3.49290850e+00 + 1.55895990e-04 * T - 4.96349467e-07 * T2 + - 6.20411050e-10 * T3 - 2.07139340e-13 * T4 + 4.18806290e+04 * invT) * - 0.0666000666000666; + result += y[31] * + (+2.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + + 2.48164420e-09 * T3 - 1.03569670e-12 * T4) * + 0.0666000666000666; // species 32: NH2 - result += - y[32] * - (+4.20400290e+00 - 1.05306925e-03 * T + 2.36894493e-06 * T2 - - 1.40287992e-09 * T3 + 3.28814340e-13 * T4 + 2.18859100e+04 * invT) * - 0.0624102852150034; + result += y[32] * + (+3.20400290e+00 - 2.10613850e-03 * T + 7.10683480e-06 * T2 - + 5.61151970e-09 * T3 + 1.64407170e-12 * T4) * + 0.0624102852150034; // species 33: NH3 - result += - y[33] * - (+4.28602740e+00 - 2.33026150e-03 * T + 7.23950433e-06 * T2 - - 5.70222175e-09 * T3 + 1.65276092e-12 * T4 - 6.74172850e+03 * invT) * - 0.0587164582232400; + result += y[33] * + (+3.28602740e+00 - 4.66052300e-03 * T + 2.17185130e-05 * T2 - + 2.28088870e-08 * T3 + 8.26380460e-12 * T4) * + 0.0587164582232400; // species 34: NNH - result += - y[34] * - (+4.34469270e+00 - 2.42485360e-03 * T + 6.68648633e-06 * T2 - - 5.43161600e-09 * T3 + 1.58939078e-12 * T4 + 2.87919730e+04 * invT) * - 0.0344566191165323; + result += y[34] * + (+3.34469270e+00 - 4.84970720e-03 * T + 2.00594590e-05 * T2 - + 2.17264640e-08 * T3 + 7.94695390e-12 * T4) * + 0.0344566191165323; // species 35: NO - result += - y[35] * - (+4.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - - 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + 9.84462300e+03 * invT) * - 0.0333266679997334; - // species 36: NO2 - result += - y[36] * - (+3.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - - 5.11885650e-09 * T3 + 1.56701128e-12 * T4 + 2.89661790e+03 * invT) * - 0.0217367677426367; + result += y[35] * + (+3.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - + 9.33613540e-09 * T3 + 2.80357700e-12 * T4) * + 0.0333266679997334; + // species 36: NO2 + result += y[36] * + (+2.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - + 2.04754260e-08 * T3 + 7.83505640e-12 * T4) * + 0.0217367677426367; // species 37: N2O - result += - y[37] * - (+2.25715020e+00 + 5.65236400e-03 * T - 4.55710633e-06 * T2 + - 2.42049515e-09 * T3 - 5.86143640e-13 * T4 + 8.74177440e+03 * invT) * - 0.0227205598345943; + result += y[37] * + (+1.25715020e+00 + 1.13047280e-02 * T - 1.36713190e-05 * T2 + + 9.68198060e-09 * T3 - 2.93071820e-12 * T4) * + 0.0227205598345943; // species 38: HNO - result += - y[38] * - (+4.53349160e+00 - 2.83480855e-03 * T + 6.15773567e-06 * T2 - - 4.28427350e-09 * T3 + 1.10909146e-12 * T4 + 1.15482970e+04 * invT) * - 0.0322435029341588; + result += y[38] * + (+3.53349160e+00 - 5.66961710e-03 * T + 1.84732070e-05 * T2 - + 1.71370940e-08 * T3 + 5.54545730e-12 * T4) * + 0.0322435029341588; // species 39: CN - result += - y[39] * - (+3.61293510e+00 - 4.77756635e-04 * T + 7.14765900e-07 * T2 - - 7.87908075e-11 * T3 - 9.28607120e-14 * T4 + 5.17083400e+04 * invT) * - 0.0384349296640787; + result += y[39] * + (+2.61293510e+00 - 9.55513270e-04 * T + 2.14429770e-06 * T2 - + 3.15163230e-10 * T3 - 4.64303560e-13 * T4) * + 0.0384349296640787; // species 40: HCN - result += - y[40] * - (+2.25898860e+00 + 5.02558500e-03 * T - 4.45058767e-06 * T2 + - 2.52308725e-09 * T3 - 6.01780560e-13 * T4 + 1.47126330e+04 * invT) * - 0.0370014060534300; + result += y[40] * + (+1.25898860e+00 + 1.00511700e-02 * T - 1.33517630e-05 * T2 + + 1.00923490e-08 * T3 - 3.00890280e-12 * T4) * + 0.0370014060534300; // species 41: H2CN - result += - y[41] * - (+2.85166100e+00 + 2.84761655e-03 * T + 3.57046667e-07 * T2 - - 4.05653000e-10 * T3 - 4.70221620e-14 * T4 + 2.86378200e+04 * invT) * - 0.0356709709638296; + result += y[41] * + (+1.85166100e+00 + 5.69523310e-03 * T + 1.07114000e-06 * T2 - + 1.62261200e-09 * T3 - 2.35110810e-13 * T4) * + 0.0356709709638296; // species 42: HCNN - result += - y[42] * - (+2.52431940e+00 + 7.98030950e-03 * T - 6.27211800e-06 * T2 + - 3.03138500e-09 * T3 - 6.47147560e-13 * T4 + 5.42619840e+04 * invT) * - 0.0243706285185095; + result += y[42] * + (+1.52431940e+00 + 1.59606190e-02 * T - 1.88163540e-05 * T2 + + 1.21255400e-08 * T3 - 3.23573780e-12 * T4) * + 0.0243706285185095; // species 46: NCO - result += - y[46] * - (+2.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + - 1.20042410e-09 * T3 - 2.66271900e-13 * T4 + 1.46824770e+04 * invT) * - 0.0237998905205036; + result += y[46] * + (+1.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + + 4.80169640e-09 * T3 - 1.33135950e-12 * T4) * + 0.0237998905205036; // species 47: N2 - result += - y[47] * - (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * - 0.0356964374955379; + result += y[47] * + (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * + 0.0356964374955379; // species 49: C3H7 - result += - y[49] * - (+1.05155180e+00 + 1.29959900e-02 * T + 7.93351333e-07 * T2 - - 4.90239225e-09 * T3 + 1.87464940e-12 * T4 + 1.06318630e+04 * invT) * - 0.0232077792476038; + result += y[49] * + (+5.15518000e-02 + 2.59919800e-02 * T + 2.38005400e-06 * T2 - + 1.96095690e-08 * T3 + 9.37324700e-12 * T4) * + 0.0232077792476038; // species 50: C3H8 - result += - y[50] * - (+9.33553810e-01 + 1.32122895e-02 * T + 2.03532423e-06 * T2 - - 5.49437475e-09 * T3 + 1.90298506e-12 * T4 - 1.39585200e+04 * invT) * - 0.0226772796335352; + result += y[50] * + (-6.64461900e-02 + 2.64245790e-02 * T + 6.10597270e-06 * T2 - + 2.19774990e-08 * T3 + 9.51492530e-12 * T4) * + 0.0226772796335352; // species 51: CH2CHO - result += - y[51] * - (+3.40906200e+00 + 5.36928700e-03 * T + 6.30497333e-07 * T2 - - 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147660e+03 * invT) * - 0.0232315019165989; + result += y[51] * + (+2.40906200e+00 + 1.07385740e-02 * T + 1.89149200e-06 * T2 - + 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * + 0.0232315019165989; // species 52: CH3CHO - result += - y[52] * - (+4.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - - 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * - 0.0226999296302181; + result += y[52] * + (+3.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - + 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * + 0.0226999296302181; // species 70: iC3H7 - result += - y[70] * - (+1.44491990e+00 + 1.04995560e-02 * T + 2.56787407e-06 * T2 - - 4.61906325e-09 * T3 + 1.42565924e-12 * T4 + 9.42237240e+03 * invT) * - 0.0232077792476038; + result += y[70] * + (+4.44919900e-01 + 2.09991120e-02 * T + 7.70362220e-06 * T2 - + 1.84762530e-08 * T3 + 7.12829620e-12 * T4) * + 0.0232077792476038; // species 71: nC3H7 - result += - y[71] * - (+1.04911730e+00 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - - 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * - 0.0232077792476038; + result += y[71] * + (+4.91173000e-02 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - + 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * + 0.0232077792476038; } else { // species 0: H2 - result += - y[0] * - (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * - 0.4960317460317460; + result += y[0] * + (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * + 0.4960317460317460; // species 1: H - result += - y[1] * - (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[1] * + (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * + 0.9920634920634921; // species 2: O - result += - y[2] * - (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * + 0.0625039064941559; // species 3: O2 - result += - y[3] * - (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + - 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * - 0.0312519532470779; + result += y[3] * + (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * + 0.0312519532470779; // species 4: OH - result += - y[4] * - (+3.09288767e+00 + 2.74214858e-04 * T + 4.21684093e-08 * T2 - - 2.19865389e-11 * T3 + 2.34824752e-15 * T4 + 3.85865700e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+2.09288767e+00 + 5.48429716e-04 * T + 1.26505228e-07 * T2 - + 8.79461556e-11 * T3 + 1.17412376e-14 * T4) * + 0.0587993179279120; // species 5: H2O - result += - y[5] * - (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * + 0.0555092978073827; // species 6: HO2 - result += - y[6] * - (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * - 0.0302975216627280; + result += y[6] * + (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * + 0.0302975216627280; // species 7: H2O2 - result += - y[7] * - (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + - 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * - 0.0293996589639560; + result += y[7] * + (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * + 0.0293996589639560; // species 8: C - result += - y[8] * - (+2.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + - 9.35727573e-12 * T3 - 9.74555786e-16 * T4 + 8.54512953e+04 * invT) * - 0.0832570144034635; + result += y[8] * + (+1.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + + 3.74291029e-11 * T3 - 4.87277893e-15 * T4) * + 0.0832570144034635; // species 9: CH - result += - y[9] * - (+2.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - - 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * - 0.0768108149627468; + result += y[9] * + (+1.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - + 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * + 0.0768108149627468; // species 10: CH2 - result += - y[10] * - (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + - 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * - 0.0712910814857061; + result += y[10] * + (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * + 0.0712910814857061; // species 11: CH2(S) - result += - y[11] * - (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + - 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * - 0.0712910814857061; + result += y[11] * + (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * + 0.0712910814857061; // species 12: CH3 - result += - y[12] * - (+2.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + - 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * - 0.0665114732291320; + result += y[12] * + (+1.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + + 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * + 0.0665114732291320; // species 13: CH4 - result += - y[13] * - (+7.48514950e-02 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + - 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * - 0.0623324814560868; + result += y[13] * + (-9.25148505e-01 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + + 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * + 0.0623324814560868; // species 14: CO - result += - y[14] * - (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + - 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * - 0.0357015351660121; + result += y[14] * + (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * + 0.0357015351660121; // species 15: CO2 - result += - y[15] * - (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + - 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * - 0.0227226249176305; + result += y[15] * + (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * + 0.0227226249176305; // species 16: HCO - result += - y[16] * - (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + - 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * - 0.0344613688055690; + result += y[16] * + (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * + 0.0344613688055690; // species 17: CH2O - result += - y[17] * - (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + - 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * - 0.0333044694598015; + result += y[17] * + (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * + 0.0333044694598015; // species 18: CH2OH - result += - y[18] * - (+3.69266569e+00 + 4.32288399e-03 * T - 1.25033707e-06 * T2 + - 1.96808659e-10 * T3 - 1.29710840e-14 * T4 - 3.24250627e+03 * invT) * - 0.0322227234645872; + result += y[18] * + (+2.69266569e+00 + 8.64576797e-03 * T - 3.75101120e-06 * T2 + + 7.87234636e-10 * T3 - 6.48554201e-14 * T4) * + 0.0322227234645872; // species 19: CH3O - result += - y[19] * - (+3.77079900e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + - 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832520e+02 * invT) * - 0.0322227234645872; + result += y[19] * + (+2.77079900e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * + 0.0322227234645872; // species 20: CH3OH - result += - y[20] * - (+1.78970791e+00 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + - 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * - 0.0312090381374446; + result += y[20] * + (+7.89707910e-01 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + + 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * + 0.0312090381374446; // species 21: C2H - result += - y[21] * - (+3.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + - 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * - 0.0399520575309628; + result += y[21] * + (+2.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + + 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * + 0.0399520575309628; // species 22: C2H2 - result += - y[22] * - (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + - 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * - 0.0384054074813734; + result += y[22] * + (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * + 0.0384054074813734; // species 23: C2H3 - result += - y[23] * - (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + - 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * - 0.0369740442209569; + result += y[23] * + (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * + 0.0369740442209569; // species 24: C2H4 - result += - y[24] * - (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + - 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * - 0.0356455407428531; + result += y[24] * + (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * + 0.0356455407428531; // species 25: C2H5 - result += - y[25] * - (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + - 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * - 0.0344091941366733; + result += y[25] * + (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * + 0.0344091941366733; // species 26: C2H6 - result += - y[26] * - (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + - 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * - 0.0332557366145660; + result += y[26] * + (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * + 0.0332557366145660; // species 27: HCCO - result += - y[27] * - (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + - 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * - 0.0243730044602598; + result += y[27] * + (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * + 0.0243730044602598; // species 28: CH2CO - result += - y[28] * - (+4.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + - 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.55105311e+03 * invT) * - 0.0237885672145967; + result += y[28] * + (+3.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + + 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * + 0.0237885672145967; // species 29: HCCOH - result += - y[29] * - (+5.92382910e+00 + 3.39618000e-03 * T - 8.55285467e-07 * T2 + - 1.12469603e-10 * T3 - 5.98802020e-15 * T4 + 7.26462600e+03 * invT) * - 0.0237885672145967; + result += y[29] * + (+4.92382910e+00 + 6.79236000e-03 * T - 2.56585640e-06 * T2 + + 4.49878410e-10 * T3 - 2.99401010e-14 * T4) * + 0.0237885672145967; // species 30: N - result += - y[30] * - (+2.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + - 7.55656125e-12 * T3 - 4.07219640e-16 * T4 + 5.61337730e+04 * invT) * - 0.0713928749910759; + result += y[30] * + (+1.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + + 3.02262450e-11 * T3 - 2.03609820e-15 * T4) * + 0.0713928749910759; // species 31: NH - result += - y[31] * - (+2.78369280e+00 + 6.64921500e-04 * T - 1.41593490e-07 * T2 + - 1.95871253e-11 * T3 - 1.10088940e-15 * T4 + 4.21208480e+04 * invT) * - 0.0666000666000666; + result += y[31] * + (+1.78369280e+00 + 1.32984300e-03 * T - 4.24780470e-07 * T2 + + 7.83485010e-11 * T3 - 5.50444700e-15 * T4) * + 0.0666000666000666; // species 32: NH2 - result += - y[32] * - (+2.83474210e+00 + 1.60365410e-03 * T - 3.11302680e-07 * T2 + - 3.42573825e-11 * T3 - 1.58412288e-15 * T4 + 2.21719570e+04 * invT) * - 0.0624102852150034; + result += y[32] * + (+1.83474210e+00 + 3.20730820e-03 * T - 9.33908040e-07 * T2 + + 1.37029530e-10 * T3 - 7.92061440e-15 * T4) * + 0.0624102852150034; // species 33: NH3 - result += - y[33] * - (+2.63445210e+00 + 2.83312800e-03 * T - 5.75955867e-07 * T2 + - 5.96679025e-11 * T3 - 2.51575720e-15 * T4 - 6.54469580e+03 * invT) * - 0.0587164582232400; + result += y[33] * + (+1.63445210e+00 + 5.66625600e-03 * T - 1.72786760e-06 * T2 + + 2.38671610e-10 * T3 - 1.25787860e-14 * T4) * + 0.0587164582232400; // species 34: NNH - result += - y[34] * - (+3.76675440e+00 + 1.44575410e-03 * T - 3.47220667e-07 * T2 + - 4.21064850e-11 * T3 - 2.01837920e-15 * T4 + 2.86506970e+04 * invT) * - 0.0344566191165323; + result += y[34] * + (+2.76675440e+00 + 2.89150820e-03 * T - 1.04166200e-06 * T2 + + 1.68425940e-10 * T3 - 1.00918960e-14 * T4) * + 0.0344566191165323; // species 35: NO - result += - y[35] * - (+3.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + - 1.73644173e-11 * T3 - 8.06721980e-16 * T4 + 9.92097460e+03 * invT) * - 0.0333266679997334; + result += y[35] * + (+2.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + + 6.94576690e-11 * T3 - 4.03360990e-15 * T4) * + 0.0333266679997334; // species 36: NO2 - result += - y[36] * - (+4.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + - 3.93687750e-11 * T3 - 2.10217900e-15 * T4 + 2.31649830e+03 * invT) * - 0.0217367677426367; + result += y[36] * + (+3.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + + 1.57475100e-10 * T3 - 1.05108950e-14 * T4) * + 0.0217367677426367; // species 37: N2O - result += - y[37] * - (+4.82307290e+00 + 1.31351255e-03 * T - 3.19502913e-07 * T2 + - 4.00017800e-11 * T3 - 1.95504606e-15 * T4 + 8.07340480e+03 * invT) * - 0.0227205598345943; + result += y[37] * + (+3.82307290e+00 + 2.62702510e-03 * T - 9.58508740e-07 * T2 + + 1.60007120e-10 * T3 - 9.77523030e-15 * T4) * + 0.0227205598345943; // species 38: HNO - result += - y[38] * - (+2.97925090e+00 + 1.74720295e-03 * T - 2.61832593e-07 * T2 + - 1.43698985e-11 * T3 - 3.86718320e-17 * T4 + 1.17505820e+04 * invT) * - 0.0322435029341588; + result += y[38] * + (+1.97925090e+00 + 3.49440590e-03 * T - 7.85497780e-07 * T2 + + 5.74795940e-11 * T3 - 1.93359160e-16 * T4) * + 0.0322435029341588; // species 39: CN - result += - y[39] * - (+3.74598050e+00 + 2.17253875e-05 * T + 9.90199467e-08 * T2 - - 1.71629515e-11 * T3 + 8.82683460e-16 * T4 + 5.15361880e+04 * invT) * - 0.0384349296640787; + result += y[39] * + (+2.74598050e+00 + 4.34507750e-05 * T + 2.97059840e-07 * T2 - + 6.86518060e-11 * T3 + 4.41341730e-15 * T4) * + 0.0384349296640787; // species 40: HCN - result += - y[40] * - (+3.80223920e+00 + 1.57321140e-03 * T - 3.54406167e-07 * T2 + - 4.15493925e-11 * T3 - 1.95995140e-15 * T4 + 1.44072920e+04 * invT) * - 0.0370014060534300; + result += y[40] * + (+2.80223920e+00 + 3.14642280e-03 * T - 1.06321850e-06 * T2 + + 1.66197570e-10 * T3 - 9.79975700e-15 * T4) * + 0.0370014060534300; // species 41: H2CN - result += - y[41] * - (+5.20970300e+00 + 1.48464555e-03 * T - 9.51863033e-08 * T2 - - 4.08887500e-11 * T3 + 6.08651780e-15 * T4 + 2.76771090e+04 * invT) * - 0.0356709709638296; + result += y[41] * + (+4.20970300e+00 + 2.96929110e-03 * T - 2.85558910e-07 * T2 - + 1.63555000e-10 * T3 + 3.04325890e-14 * T4) * + 0.0356709709638296; // species 42: HCNN - result += - y[42] * - (+5.89463620e+00 + 1.99479795e-03 * T - 5.32746000e-07 * T2 + - 7.31234875e-11 * T3 - 4.01893720e-15 * T4 + 5.34529410e+04 * invT) * - 0.0243706285185095; + result += y[42] * + (+4.89463620e+00 + 3.98959590e-03 * T - 1.59823800e-06 * T2 + + 2.92493950e-10 * T3 - 2.00946860e-14 * T4) * + 0.0243706285185095; // species 46: NCO - result += - y[46] * - (+5.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + - 3.69727450e-11 * T3 - 1.81955992e-15 * T4 + 1.40041230e+04 * invT) * - 0.0237998905205036; + result += y[46] * + (+4.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + + 1.47890980e-10 * T3 - 9.09779960e-15 * T4) * + 0.0237998905205036; // species 47: N2 - result += - y[47] * - (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + - 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[47] * + (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; // species 49: C3H7 - result += - y[49] * - (+7.70269870e+00 + 8.02210150e-03 * T - 1.76110733e-06 * T2 + - 1.90746475e-10 * T3 - 7.87845680e-15 * T4 + 8.29843360e+03 * invT) * - 0.0232077792476038; + result += y[49] * + (+6.70269870e+00 + 1.60442030e-02 * T - 5.28332200e-06 * T2 + + 7.62985900e-10 * T3 - 3.93922840e-14 * T4) * + 0.0232077792476038; // species 50: C3H8 - result += - y[50] * - (+7.53413680e+00 + 9.43611950e-03 * T - 2.09061637e-06 * T2 + - 2.28689123e-10 * T3 - 9.56761380e-15 * T4 - 1.64675160e+04 * invT) * - 0.0226772796335352; + result += y[50] * + (+6.53413680e+00 + 1.88722390e-02 * T - 6.27184910e-06 * T2 + + 9.14756490e-10 * T3 - 4.78380690e-14 * T4) * + 0.0226772796335352; // species 51: CH2CHO - result += - y[51] * - (+5.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + - 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * - 0.0232315019165989; + result += y[51] * + (+4.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + + 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * + 0.0232315019165989; // species 52: CH3CHO - result += - y[52] * - (+5.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + - 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * - 0.0226999296302181; + result += y[52] * + (+4.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + + 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * + 0.0226999296302181; // species 70: iC3H7 - result += - y[70] * - (+6.51927410e+00 + 8.61005200e-03 * T - 1.91214057e-06 * T2 + - 2.10326830e-10 * T3 - 8.91318260e-15 * T4 + 7.32271930e+03 * invT) * - 0.0232077792476038; + result += y[70] * + (+5.51927410e+00 + 1.72201040e-02 * T - 5.73642170e-06 * T2 + + 8.41307320e-10 * T3 - 4.45659130e-14 * T4) * + 0.0232077792476038; // species 71: nC3H7 - result += - y[71] * - (+7.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + - 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * - 0.0232077792476038; + result += y[71] * + (+6.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + + 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * + 0.0232077792476038; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 43: HCNO - result += - y[43] * - (+2.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + - 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + 1.92990252e+04 * invT) * - 0.0232423009877978; + result += y[43] * + (+1.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + + 4.41432836e-09 * T3 - 7.57521466e-13 * T4) * + 0.0232423009877978; } else { // species 43: HCNO - result += - y[43] * - (+6.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + - 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + 1.79661339e+04 * invT) * - 0.0232423009877978; + result += y[43] * + (+5.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + + 1.71666528e-10 * T3 - 1.01439391e-14 * T4) * + 0.0232423009877978; } // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN - result += - y[44] * - (+3.78604952e+00 + 3.44333961e-03 * T - 1.07162621e-06 * T2 + - 1.29298942e-10 * T3 + 2.38721576e-15 * T4 - 2.82698400e+03 * invT) * - 0.0232423009877978; + result += y[44] * + (+2.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + + 5.17195767e-10 * T3 + 1.19360788e-14 * T4) * + 0.0232423009877978; } else { // species 44: HOCN - result += - y[44] * - (+5.89784885e+00 + 1.58394696e-03 * T - 3.72670213e-07 * T2 + - 4.43107860e-11 * T3 - 2.08678354e-15 * T4 - 3.70653331e+03 * invT) * - 0.0232423009877978; + result += y[44] * + (+4.89784885e+00 + 3.16789393e-03 * T - 1.11801064e-06 * T2 + + 1.77243144e-10 * T3 - 1.04339177e-14 * T4) * + 0.0232423009877978; } // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO - result += - y[45] * - (+3.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - - 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - 1.55873636e+04 * invT) * - 0.0232423009877978; + result += y[45] * + (+2.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - + 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * + 0.0232423009877978; } else { // species 45: HNCO - result += - y[45] * - (+6.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + - 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT) * - 0.0232423009877978; + result += y[45] * + (+5.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + + 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * + 0.0232423009877978; } // species with no change at a midpoint T // species 48: AR - result += - y[48] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * - 0.0250312891113892; + result += y[48] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.0250312891113892; // species with midpoint at T=1250 kelvin if (T < 1250) { // species 53: HF - result += - y[53] * - (+3.43657390e+00 + 2.43010360e-04 * T - 4.17465700e-07 * T2 + - 3.41187500e-10 * T3 - 8.19148080e-14 * T4 - 3.38000890e+04 * invT) * - 0.0499839972159217; + result += y[53] * + (+2.43657390e+00 + 4.86020720e-04 * T - 1.25239710e-06 * T2 + + 1.36475000e-09 * T3 - 4.09574040e-13 * T4) * + 0.0499839972159217; // species 59: CF4 - result += - y[59] * - (+3.29573530e-01 + 1.66348015e-02 * T - 1.29422353e-05 * T2 + - 5.51483675e-09 * T3 - 9.89674660e-13 * T4 - 1.13503610e+05 * invT) * - 0.0113630407528107; + result += y[59] * + (-6.70426470e-01 + 3.32696030e-02 * T - 3.88267060e-05 * T2 + + 2.20593470e-08 * T3 - 4.94837330e-12 * T4) * + 0.0113630407528107; // species 62: CF3 - result += - y[62] * - (+1.35728710e+00 + 1.07879025e-02 * T - 7.96732733e-06 * T2 + - 3.24027725e-09 * T3 - 5.60346300e-13 * T4 - 5.73912730e+04 * invT) * - 0.0144914495000541; + result += y[62] * + (+3.57287100e-01 + 2.15758050e-02 * T - 2.39019820e-05 * T2 + + 1.29611090e-08 * T3 - 2.80173150e-12 * T4) * + 0.0144914495000541; // species 66: CF3O - result += - y[66] * - (+1.38723980e+00 + 1.49477700e-02 * T - 1.14248320e-05 * T2 + - 4.79514250e-09 * T3 - 8.49918700e-13 * T4 - 8.03369020e+04 * invT) * - 0.0117639848900014; + result += y[66] * + (+3.87239800e-01 + 2.98955400e-02 * T - 3.42744960e-05 * T2 + + 1.91805700e-08 * T3 - 4.24959350e-12 * T4) * + 0.0117639848900014; // species 69: CFO - result += - y[69] * - (+2.94060800e+00 + 3.73545840e-03 * T - 2.07277720e-06 * T2 + - 6.57290875e-10 * T3 - 9.46443760e-14 * T4 - 2.17922550e+04 * invT) * - 0.0212727923671973; + result += y[69] * + (+1.94060800e+00 + 7.47091680e-03 * T - 6.21833160e-06 * T2 + + 2.62916350e-09 * T3 - 4.73221880e-13 * T4) * + 0.0212727923671973; } else { // species 53: HF - result += - y[53] * - (+2.78129810e+00 + 5.19795400e-04 * T - 8.05785000e-08 * T2 + - 6.71039750e-12 * T3 - 2.19532740e-16 * T4 - 3.35041740e+04 * invT) * - 0.0499839972159217; + result += y[53] * + (+1.78129810e+00 + 1.03959080e-03 * T - 2.41735500e-07 * T2 + + 2.68415900e-11 * T3 - 1.09766370e-15 * T4) * + 0.0499839972159217; // species 59: CF4 - result += - y[59] * - (+9.80831530e+00 + 1.64134650e-03 * T - 4.46816133e-07 * T2 + - 6.09345725e-11 * T3 - 3.25723160e-15 * T4 - 1.16024990e+05 * invT) * - 0.0113630407528107; + result += y[59] * + (+8.80831530e+00 + 3.28269300e-03 * T - 1.34044840e-06 * T2 + + 2.43738290e-10 * T3 - 1.62861580e-14 * T4) * + 0.0113630407528107; // species 62: CF3 - result += - y[62] * - (+7.73167070e+00 + 1.13557320e-03 * T - 2.96832133e-07 * T2 + - 3.82345850e-11 * T3 - 1.90167516e-15 * T4 - 5.91456750e+04 * invT) * - 0.0144914495000541; + result += y[62] * + (+6.73167070e+00 + 2.27114640e-03 * T - 8.90496400e-07 * T2 + + 1.52938340e-10 * T3 - 9.50837580e-15 * T4) * + 0.0144914495000541; // species 66: CF3O - result += - y[66] * - (+9.82040840e+00 + 1.69457915e-03 * T - 4.82179633e-07 * T2 + - 6.92404250e-11 * T3 - 3.91160680e-15 * T4 - 8.25865820e+04 * invT) * - 0.0117639848900014; + result += y[66] * + (+8.82040840e+00 + 3.38915830e-03 * T - 1.44653890e-06 * T2 + + 2.76961700e-10 * T3 - 1.95580340e-14 * T4) * + 0.0117639848900014; // species 69: CFO - result += - y[69] * - (+5.14996370e+00 + 9.24692350e-04 * T - 2.46743957e-07 * T2 + - 3.31962475e-11 * T3 - 1.76611994e-15 * T4 - 2.24883720e+04 * invT) * - 0.0212727923671973; + result += y[69] * + (+4.14996370e+00 + 1.84938470e-03 * T - 7.40231870e-07 * T2 + + 1.32784990e-10 * T3 - 8.83059970e-15 * T4) * + 0.0212727923671973; } // species with midpoint at T=1400 kelvin if (T < 1400) { // species 54: F - result += - y[54] * - (+2.90370760e+00 - 3.17648160e-04 * T + 8.82449567e-08 * T2 + - 1.92265765e-11 * T3 - 1.09050710e-14 * T4 + 8.67226920e+03 * invT) * - 0.0526360026903488; + result += y[54] * + (+1.90370760e+00 - 6.35296320e-04 * T + 2.64734870e-07 * T2 + + 7.69063060e-11 * T3 - 5.45253550e-14 * T4) * + 0.0526360026903488; } else { // species 54: F - result += - y[54] * - (+2.65116610e+00 - 7.00648550e-05 * T + 1.73078810e-08 * T2 - - 2.21238612e-12 * T3 + 1.18056028e-16 * T4 + 8.75829010e+03 * invT) * - 0.0526360026903488; + result += y[54] * + (+1.65116610e+00 - 1.40129710e-04 * T + 5.19236430e-08 * T2 - + 8.84954450e-12 * T3 + 5.90280140e-16 * T4) * + 0.0526360026903488; } // species with midpoint at T=1150 kelvin if (T < 1150) { // species 55: F2 - result += - y[55] * - (+2.66955040e+00 + 2.64709230e-03 * T - 2.15696983e-06 * T2 + - 9.79583675e-10 * T3 - 1.87690270e-13 * T4 - 9.80801280e+02 * invT) * - 0.0263180013451744; + result += y[55] * + (+1.66955040e+00 + 5.29418460e-03 * T - 6.47090950e-06 * T2 + + 3.91833470e-09 * T3 - 9.38451350e-13 * T4) * + 0.0263180013451744; // species 61: CHF2 - result += - y[61] * - (+1.83276330e+00 + 6.70819000e-03 * T - 3.18109460e-06 * T2 + - 7.39824200e-10 * T3 - 5.58399840e-14 * T4 - 3.08570560e+04 * invT) * - 0.0196017680012705; + result += y[61] * + (+8.32763300e-01 + 1.34163800e-02 * T - 9.54328380e-06 * T2 + + 2.95929680e-09 * T3 - 2.79199920e-13 * T4) * + 0.0196017680012705; // species 67: CF2O - result += - y[67] * - (+1.17613860e+00 + 1.05434940e-02 * T - 7.97385700e-06 * T2 + - 3.49872825e-09 * T3 - 6.75210720e-13 * T4 - 7.79513030e+04 * invT) * - 0.0151499527951878; + result += y[67] * + (+1.76138600e-01 + 2.10869880e-02 * T - 2.39215710e-05 * T2 + + 1.39949130e-08 * T3 - 3.37605360e-12 * T4) * + 0.0151499527951878; // species 68: CHFO - result += - y[68] * - (+2.11849750e+00 + 5.38699400e-03 * T - 1.83860543e-06 * T2 + - 1.45379830e-10 * T3 + 4.34084180e-14 * T4 - 4.63567050e+04 * invT) * - 0.0208262163370573; + result += y[68] * + (+1.11849750e+00 + 1.07739880e-02 * T - 5.51581630e-06 * T2 + + 5.81519320e-10 * T3 + 2.17042090e-13 * T4) * + 0.0208262163370573; } else { // species 55: F2 - result += - y[55] * - (+4.05774200e+00 + 3.00016880e-04 * T - 7.30726233e-08 * T2 + - 1.07876892e-11 * T3 - 6.25176840e-16 * T4 - 1.32438600e+03 * invT) * - 0.0263180013451744; + result += y[55] * + (+3.05774200e+00 + 6.00033760e-04 * T - 2.19217870e-07 * T2 + + 4.31507570e-11 * T3 - 3.12588420e-15 * T4) * + 0.0263180013451744; // species 61: CHF2 - result += - y[61] * - (+5.44828140e+00 + 2.20582700e-03 * T - 5.80628600e-07 * T2 + - 7.72998975e-11 * T3 - 4.03523760e-15 * T4 - 3.19609500e+04 * invT) * - 0.0196017680012705; + result += y[61] * + (+4.44828140e+00 + 4.41165400e-03 * T - 1.74188580e-06 * T2 + + 3.09199590e-10 * T3 - 2.01761880e-14 * T4) * + 0.0196017680012705; // species 67: CF2O - result += - y[67] * - (+6.79131030e+00 + 1.69152710e-03 * T - 4.76705767e-07 * T2 + - 6.78064300e-11 * T3 - 3.81047620e-15 * T4 - 7.94539770e+04 * invT) * - 0.0151499527951878; + result += y[67] * + (+5.79131030e+00 + 3.38305420e-03 * T - 1.43011730e-06 * T2 + + 2.71225720e-10 * T3 - 1.90523810e-14 * T4) * + 0.0151499527951878; // species 68: CHFO - result += - y[68] * - (+4.81925460e+00 + 2.52709115e-03 * T - 6.71403900e-07 * T2 + - 9.08977125e-11 * T3 - 4.89448140e-15 * T4 - 4.72630780e+04 * invT) * - 0.0208262163370573; + result += y[68] * + (+3.81925460e+00 + 5.05418230e-03 * T - 2.01421170e-06 * T2 + + 3.63590850e-10 * T3 - 2.44724070e-14 * T4) * + 0.0208262163370573; } // species with midpoint at T=1100 kelvin if (T < 1100) { // species 56: CH3F - result += - y[56] * - (+2.59623660e+00 + 1.82658470e-03 * T + 4.36774367e-06 * T2 - - 3.63324725e-09 * T3 + 8.96028540e-13 * T4 - 2.90068080e+04 * invT) * - 0.0293828975965344; + result += y[56] * + (+1.59623660e+00 + 3.65316940e-03 * T + 1.31032310e-05 * T2 - + 1.45329890e-08 * T3 + 4.48014270e-12 * T4) * + 0.0293828975965344; // species 57: CH2F2 - result += - y[57] * - (+1.73900540e+00 + 5.96896250e-03 * T - 8.97736367e-08 * T2 - - 1.37973382e-09 * T3 + 4.36270980e-13 * T4 - 5.54396840e+04 * invT) * - 0.0192219691449264; + result += y[57] * + (+7.39005400e-01 + 1.19379250e-02 * T - 2.69320910e-07 * T2 - + 5.51893530e-09 * T3 + 2.18135490e-12 * T4) * + 0.0192219691449264; // species 65: CF - result += - y[65] * - (+3.35383910e+00 + 1.04548515e-04 * T + 1.06924770e-06 * T2 - - 9.17188425e-10 * T3 + 2.39726220e-13 * T4 + 2.79077430e+04 * invT) * - 0.0322482827142312; + result += y[65] * + (+2.35383910e+00 + 2.09097030e-04 * T + 3.20774310e-06 * T2 - + 3.66875370e-09 * T3 + 1.19863110e-12 * T4) * + 0.0322482827142312; } else { // species 56: CH3F - result += - y[56] * - (+2.64400090e+00 + 4.98625385e-03 * T - 1.32832417e-06 * T2 + - 1.81286905e-10 * T3 - 9.76879920e-15 * T4 - 2.94271460e+04 * invT) * - 0.0293828975965344; + result += y[56] * + (+1.64400090e+00 + 9.97250770e-03 * T - 3.98497250e-06 * T2 + + 7.25147620e-10 * T3 - 4.88439960e-14 * T4) * + 0.0293828975965344; // species 57: CH2F2 - result += - y[57] * - (+4.55849840e+00 + 4.15989395e-03 * T - 1.12385660e-06 * T2 + - 1.54699217e-10 * T3 - 8.39030860e-15 * T4 - 5.65062210e+04 * invT) * - 0.0192219691449264; + result += y[57] * + (+3.55849840e+00 + 8.31978790e-03 * T - 3.37156980e-06 * T2 + + 6.18796870e-10 * T3 - 4.19515430e-14 * T4) * + 0.0192219691449264; // species 65: CF - result += - y[65] * - (+3.66496780e+00 + 4.86840320e-04 * T - 1.36994120e-07 * T2 + - 2.00157188e-11 * T3 - 1.12996136e-15 * T4 + 2.77241770e+04 * invT) * - 0.0322482827142312; + result += y[65] * + (+2.66496780e+00 + 9.73680640e-04 * T - 4.10982360e-07 * T2 + + 8.00628750e-11 * T3 - 5.64980680e-15 * T4) * + 0.0322482827142312; } // species with midpoint at T=1300 kelvin if (T < 1300) { // species 58: CHF3 - result += - y[58] * - (+6.80758290e-01 + 1.19929550e-02 * T - 7.27786600e-06 * T2 + - 2.49506420e-09 * T3 - 3.70358020e-13 * T4 - 8.49894160e+04 * invT) * - 0.0142828149785382; + result += y[58] * + (-3.19241710e-01 + 2.39859100e-02 * T - 2.18335980e-05 * T2 + + 9.98025680e-09 * T3 - 1.85179010e-12 * T4) * + 0.0142828149785382; // species 60: CH2F - result += - y[60] * - (+2.11797450e+00 + 5.11963500e-03 * T - 2.20696307e-06 * T2 + - 5.94642575e-10 * T3 - 7.78671740e-14 * T4 - 4.95741860e+03 * invT) * - 0.0302797211911208; + result += y[60] * + (+1.11797450e+00 + 1.02392700e-02 * T - 6.62088920e-06 * T2 + + 2.37857030e-09 * T3 - 3.89335870e-13 * T4) * + 0.0302797211911208; // species 63: CHF - result += - y[63] * - (+3.34483880e+00 + 1.17730260e-03 * T + 6.46609767e-07 * T2 - - 6.63126425e-10 * T3 + 1.58233874e-13 * T4 + 1.85140140e+04 * invT) * - 0.0312330139614702; + result += y[63] * + (+2.34483880e+00 + 2.35460520e-03 * T + 1.93982930e-06 * T2 - + 2.65250570e-09 * T3 + 7.91169370e-13 * T4) * + 0.0312330139614702; // species 64: CF2 - result += - y[64] * - (+2.28591330e+00 + 5.38039300e-03 * T - 3.51273367e-06 * T2 + - 1.22470345e-09 * T3 - 1.77276856e-13 * T4 - 2.35211830e+04 * invT) * - 0.0199968779570337; + result += y[64] * + (+1.28591330e+00 + 1.07607860e-02 * T - 1.05382010e-05 * T2 + + 4.89881380e-09 * T3 - 8.86384280e-13 * T4) * + 0.0199968779570337; } else { // species 58: CHF3 - result += - y[58] * - (+7.52416890e+00 + 2.61502360e-03 * T - 6.78667733e-07 * T2 + - 8.93238900e-11 * T3 - 4.61994540e-15 * T4 - 8.70225080e+04 * invT) * - 0.0142828149785382; + result += y[58] * + (+6.52416890e+00 + 5.23004720e-03 * T - 2.03600320e-06 * T2 + + 3.57295560e-10 * T3 - 2.30997270e-14 * T4) * + 0.0142828149785382; // species 60: CH2F - result += - y[60] * - (+4.06013010e+00 + 2.73321145e-03 * T - 7.03164633e-07 * T2 + - 9.36145275e-11 * T3 - 4.94800120e-15 * T4 - 5.59276780e+03 * invT) * - 0.0302797211911208; + result += y[60] * + (+3.06013010e+00 + 5.46642290e-03 * T - 2.10949390e-06 * T2 + + 3.74458110e-10 * T3 - 2.47400060e-14 * T4) * + 0.0302797211911208; // species 63: CHF - result += - y[63] * - (+4.48365700e+00 + 8.74817650e-04 * T - 1.68263417e-07 * T2 + - 2.72381625e-11 * T3 - 1.97579646e-15 * T4 + 1.79581230e+04 * invT) * - 0.0312330139614702; + result += y[63] * + (+3.48365700e+00 + 1.74963530e-03 * T - 5.04790250e-07 * T2 + + 1.08952650e-10 * T3 - 9.87898230e-15 * T4) * + 0.0312330139614702; // species 64: CF2 - result += - y[64] * - (+5.33120660e+00 + 9.88741900e-04 * T - 3.20082637e-07 * T2 + - 5.26759225e-11 * T3 - 3.19079540e-15 * T4 - 2.43713700e+04 * invT) * - 0.0199968779570337; + result += y[64] * + (+4.33120660e+00 + 1.97748380e-03 * T - 9.60247910e-07 * T2 + + 2.10703690e-10 * T3 - 1.59539770e-14 * T4) * + 0.0199968779570337; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[72]; // temporary energy array + amrex::Real hml[72]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 72; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -7581,614 +7129,614 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: H2 result += y[0] * - (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * 0.4960317460317460; // species 1: H result += y[1] * - (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 2: O result += y[2] * - (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * 0.0625039064941559; // species 3: O2 result += y[3] * - (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * 0.0312519532470779; // species 4: OH result += y[4] * - (+2.99201543e+00 - 1.20065876e-03 * T + 1.53931280e-06 * T2 - + (+3.99201543e+00 - 1.20065876e-03 * T + 1.53931280e-06 * T2 - 9.70283332e-10 * T3 + 2.72822940e-13 * T4 + 3.61508056e+03 * invT) * 0.0587993179279120; // species 5: H2O result += y[5] * - (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * 0.0555092978073827; // species 6: HO2 result += y[6] * - (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * 0.0302975216627280; // species 7: H2O2 result += y[7] * - (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * 0.0293996589639560; // species 8: C result += y[8] * - (+1.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - + (+2.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - 1.83058722e-10 * T3 + 5.33042892e-14 * T4 + 8.54438832e+04 * invT) * 0.0832570144034635; // species 9: CH result += y[9] * - (+2.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + + (+3.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * 0.0768108149627468; // species 10: CH2 result += y[10] * - (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * 0.0712910814857061; // species 11: CH2(S) result += y[11] * - (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * 0.0712910814857061; // species 12: CH3 result += y[12] * - (+2.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - + (+3.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * 0.0665114732291320; // species 13: CH4 result += y[13] * - (+4.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - + (+5.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * 0.0623324814560868; // species 14: CO result += y[14] * - (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * 0.0357015351660121; // species 15: CO2 result += y[15] * - (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * 0.0227226249176305; // species 16: HCO result += y[16] * - (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * 0.0344613688055690; // species 17: CH2O result += y[17] * - (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * 0.0333044694598015; // species 18: CH2OH result += y[18] * - (+2.86388918e+00 + 2.79836152e-03 * T + 1.97757264e-06 * T2 - + (+3.86388918e+00 + 2.79836152e-03 * T + 1.97757264e-06 * T2 - 2.61330030e-09 * T3 + 8.73934556e-13 * T4 - 3.19391367e+03 * invT) * 0.0322227234645872; // species 19: CH3O result += y[19] * - (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - 1.84440900e-09 * T3 + 4.15122000e-13 * T4 + 9.78601100e+02 * invT) * 0.0322227234645872; // species 20: CH3OH result += y[20] * - (+4.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - + (+5.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * 0.0312090381374446; // species 21: C2H result += y[21] * - (+1.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + + (+2.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * 0.0399520575309628; // species 22: C2H2 result += y[22] * - (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * 0.0384054074813734; // species 23: C2H3 result += y[23] * - (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * 0.0369740442209569; // species 24: C2H4 result += y[24] * - (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * 0.0356455407428531; // species 25: C2H5 result += y[25] * - (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * 0.0344091941366733; // species 26: C2H6 result += y[26] * - (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * 0.0332557366145660; // species 27: HCCO result += y[27] * - (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * 0.0243730044602598; // species 28: CH2CO result += y[28] * - (+1.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + + (+2.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.04291804e+03 * invT) * 0.0237885672145967; // species 29: HCCOH result += y[29] * - (+2.42373300e-01 + 1.55361005e-02 * T - 1.69556213e-05 * T2 + + (+1.24237330e+00 + 1.55361005e-02 * T - 1.69556213e-05 * T2 + 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT) * 0.0237885672145967; // species 30: N result += y[30] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 5.61046370e+04 * invT) * 0.0713928749910759; // species 31: NH result += y[31] * - (+2.49290850e+00 + 1.55895990e-04 * T - 4.96349467e-07 * T2 + + (+3.49290850e+00 + 1.55895990e-04 * T - 4.96349467e-07 * T2 + 6.20411050e-10 * T3 - 2.07139340e-13 * T4 + 4.18806290e+04 * invT) * 0.0666000666000666; // species 32: NH2 result += y[32] * - (+3.20400290e+00 - 1.05306925e-03 * T + 2.36894493e-06 * T2 - + (+4.20400290e+00 - 1.05306925e-03 * T + 2.36894493e-06 * T2 - 1.40287992e-09 * T3 + 3.28814340e-13 * T4 + 2.18859100e+04 * invT) * 0.0624102852150034; // species 33: NH3 result += y[33] * - (+3.28602740e+00 - 2.33026150e-03 * T + 7.23950433e-06 * T2 - + (+4.28602740e+00 - 2.33026150e-03 * T + 7.23950433e-06 * T2 - 5.70222175e-09 * T3 + 1.65276092e-12 * T4 - 6.74172850e+03 * invT) * 0.0587164582232400; // species 34: NNH result += y[34] * - (+3.34469270e+00 - 2.42485360e-03 * T + 6.68648633e-06 * T2 - + (+4.34469270e+00 - 2.42485360e-03 * T + 6.68648633e-06 * T2 - 5.43161600e-09 * T3 + 1.58939078e-12 * T4 + 2.87919730e+04 * invT) * 0.0344566191165323; // species 35: NO result += y[35] * - (+3.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - + (+4.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + 9.84462300e+03 * invT) * 0.0333266679997334; // species 36: NO2 result += y[36] * - (+2.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - + (+3.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - 5.11885650e-09 * T3 + 1.56701128e-12 * T4 + 2.89661790e+03 * invT) * 0.0217367677426367; // species 37: N2O result += y[37] * - (+1.25715020e+00 + 5.65236400e-03 * T - 4.55710633e-06 * T2 + + (+2.25715020e+00 + 5.65236400e-03 * T - 4.55710633e-06 * T2 + 2.42049515e-09 * T3 - 5.86143640e-13 * T4 + 8.74177440e+03 * invT) * 0.0227205598345943; // species 38: HNO result += y[38] * - (+3.53349160e+00 - 2.83480855e-03 * T + 6.15773567e-06 * T2 - + (+4.53349160e+00 - 2.83480855e-03 * T + 6.15773567e-06 * T2 - 4.28427350e-09 * T3 + 1.10909146e-12 * T4 + 1.15482970e+04 * invT) * 0.0322435029341588; // species 39: CN result += y[39] * - (+2.61293510e+00 - 4.77756635e-04 * T + 7.14765900e-07 * T2 - + (+3.61293510e+00 - 4.77756635e-04 * T + 7.14765900e-07 * T2 - 7.87908075e-11 * T3 - 9.28607120e-14 * T4 + 5.17083400e+04 * invT) * 0.0384349296640787; // species 40: HCN result += y[40] * - (+1.25898860e+00 + 5.02558500e-03 * T - 4.45058767e-06 * T2 + + (+2.25898860e+00 + 5.02558500e-03 * T - 4.45058767e-06 * T2 + 2.52308725e-09 * T3 - 6.01780560e-13 * T4 + 1.47126330e+04 * invT) * 0.0370014060534300; // species 41: H2CN result += y[41] * - (+1.85166100e+00 + 2.84761655e-03 * T + 3.57046667e-07 * T2 - + (+2.85166100e+00 + 2.84761655e-03 * T + 3.57046667e-07 * T2 - 4.05653000e-10 * T3 - 4.70221620e-14 * T4 + 2.86378200e+04 * invT) * 0.0356709709638296; // species 42: HCNN result += y[42] * - (+1.52431940e+00 + 7.98030950e-03 * T - 6.27211800e-06 * T2 + + (+2.52431940e+00 + 7.98030950e-03 * T - 6.27211800e-06 * T2 + 3.03138500e-09 * T3 - 6.47147560e-13 * T4 + 5.42619840e+04 * invT) * 0.0243706285185095; // species 46: NCO result += y[46] * - (+1.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + + (+2.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + 1.20042410e-09 * T3 - 2.66271900e-13 * T4 + 1.46824770e+04 * invT) * 0.0237998905205036; // species 47: N2 result += y[47] * - (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * 0.0356964374955379; // species 49: C3H7 result += y[49] * - (+5.15518000e-02 + 1.29959900e-02 * T + 7.93351333e-07 * T2 - + (+1.05155180e+00 + 1.29959900e-02 * T + 7.93351333e-07 * T2 - 4.90239225e-09 * T3 + 1.87464940e-12 * T4 + 1.06318630e+04 * invT) * 0.0232077792476038; // species 50: C3H8 result += y[50] * - (-6.64461900e-02 + 1.32122895e-02 * T + 2.03532423e-06 * T2 - + (+9.33553810e-01 + 1.32122895e-02 * T + 2.03532423e-06 * T2 - 5.49437475e-09 * T3 + 1.90298506e-12 * T4 - 1.39585200e+04 * invT) * 0.0226772796335352; // species 51: CH2CHO result += y[51] * - (+2.40906200e+00 + 5.36928700e-03 * T + 6.30497333e-07 * T2 - + (+3.40906200e+00 + 5.36928700e-03 * T + 6.30497333e-07 * T2 - 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147660e+03 * invT) * 0.0232315019165989; // species 52: CH3CHO result += y[52] * - (+3.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - + (+4.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * 0.0226999296302181; // species 70: iC3H7 result += y[70] * - (+4.44919900e-01 + 1.04995560e-02 * T + 2.56787407e-06 * T2 - + (+1.44491990e+00 + 1.04995560e-02 * T + 2.56787407e-06 * T2 - 4.61906325e-09 * T3 + 1.42565924e-12 * T4 + 9.42237240e+03 * invT) * 0.0232077792476038; // species 71: nC3H7 result += y[71] * - (+4.91173000e-02 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - + (+1.04911730e+00 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * 0.0232077792476038; } else { // species 0: H2 result += y[0] * - (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * 0.4960317460317460; // species 1: H result += y[1] * - (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 2: O result += y[2] * - (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * 0.0625039064941559; // species 3: O2 result += y[3] * - (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * 0.0312519532470779; // species 4: OH result += y[4] * - (+2.09288767e+00 + 2.74214858e-04 * T + 4.21684093e-08 * T2 - + (+3.09288767e+00 + 2.74214858e-04 * T + 4.21684093e-08 * T2 - 2.19865389e-11 * T3 + 2.34824752e-15 * T4 + 3.85865700e+03 * invT) * 0.0587993179279120; // species 5: H2O result += y[5] * - (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * 0.0555092978073827; // species 6: HO2 result += y[6] * - (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * 0.0302975216627280; // species 7: H2O2 result += y[7] * - (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * 0.0293996589639560; // species 8: C result += y[8] * - (+1.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + + (+2.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + 9.35727573e-12 * T3 - 9.74555786e-16 * T4 + 8.54512953e+04 * invT) * 0.0832570144034635; // species 9: CH result += y[9] * - (+1.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - + (+2.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * 0.0768108149627468; // species 10: CH2 result += y[10] * - (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * 0.0712910814857061; // species 11: CH2(S) result += y[11] * - (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * 0.0712910814857061; // species 12: CH3 result += y[12] * - (+1.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + + (+2.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * 0.0665114732291320; // species 13: CH4 result += y[13] * - (-9.25148505e-01 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + + (+7.48514950e-02 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * 0.0623324814560868; // species 14: CO result += y[14] * - (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * 0.0357015351660121; // species 15: CO2 result += y[15] * - (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * 0.0227226249176305; // species 16: HCO result += y[16] * - (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * 0.0344613688055690; // species 17: CH2O result += y[17] * - (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * 0.0333044694598015; // species 18: CH2OH result += y[18] * - (+2.69266569e+00 + 4.32288399e-03 * T - 1.25033707e-06 * T2 + + (+3.69266569e+00 + 4.32288399e-03 * T - 1.25033707e-06 * T2 + 1.96808659e-10 * T3 - 1.29710840e-14 * T4 - 3.24250627e+03 * invT) * 0.0322227234645872; // species 19: CH3O result += y[19] * - (+2.77079900e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + (+3.77079900e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832520e+02 * invT) * 0.0322227234645872; // species 20: CH3OH result += y[20] * - (+7.89707910e-01 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + + (+1.78970791e+00 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * 0.0312090381374446; // species 21: C2H result += y[21] * - (+2.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + + (+3.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * 0.0399520575309628; // species 22: C2H2 result += y[22] * - (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * 0.0384054074813734; // species 23: C2H3 result += y[23] * - (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * 0.0369740442209569; // species 24: C2H4 result += y[24] * - (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * 0.0356455407428531; // species 25: C2H5 result += y[25] * - (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * 0.0344091941366733; // species 26: C2H6 result += y[26] * - (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * 0.0332557366145660; // species 27: HCCO result += y[27] * - (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * 0.0243730044602598; // species 28: CH2CO result += y[28] * - (+3.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + + (+4.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.55105311e+03 * invT) * 0.0237885672145967; // species 29: HCCOH result += y[29] * - (+4.92382910e+00 + 3.39618000e-03 * T - 8.55285467e-07 * T2 + + (+5.92382910e+00 + 3.39618000e-03 * T - 8.55285467e-07 * T2 + 1.12469603e-10 * T3 - 5.98802020e-15 * T4 + 7.26462600e+03 * invT) * 0.0237885672145967; // species 30: N result += y[30] * - (+1.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + + (+2.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + 7.55656125e-12 * T3 - 4.07219640e-16 * T4 + 5.61337730e+04 * invT) * 0.0713928749910759; // species 31: NH result += y[31] * - (+1.78369280e+00 + 6.64921500e-04 * T - 1.41593490e-07 * T2 + + (+2.78369280e+00 + 6.64921500e-04 * T - 1.41593490e-07 * T2 + 1.95871253e-11 * T3 - 1.10088940e-15 * T4 + 4.21208480e+04 * invT) * 0.0666000666000666; // species 32: NH2 result += y[32] * - (+1.83474210e+00 + 1.60365410e-03 * T - 3.11302680e-07 * T2 + + (+2.83474210e+00 + 1.60365410e-03 * T - 3.11302680e-07 * T2 + 3.42573825e-11 * T3 - 1.58412288e-15 * T4 + 2.21719570e+04 * invT) * 0.0624102852150034; // species 33: NH3 result += y[33] * - (+1.63445210e+00 + 2.83312800e-03 * T - 5.75955867e-07 * T2 + + (+2.63445210e+00 + 2.83312800e-03 * T - 5.75955867e-07 * T2 + 5.96679025e-11 * T3 - 2.51575720e-15 * T4 - 6.54469580e+03 * invT) * 0.0587164582232400; // species 34: NNH result += y[34] * - (+2.76675440e+00 + 1.44575410e-03 * T - 3.47220667e-07 * T2 + + (+3.76675440e+00 + 1.44575410e-03 * T - 3.47220667e-07 * T2 + 4.21064850e-11 * T3 - 2.01837920e-15 * T4 + 2.86506970e+04 * invT) * 0.0344566191165323; // species 35: NO result += y[35] * - (+2.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + + (+3.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + 1.73644173e-11 * T3 - 8.06721980e-16 * T4 + 9.92097460e+03 * invT) * 0.0333266679997334; // species 36: NO2 result += y[36] * - (+3.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + + (+4.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + 3.93687750e-11 * T3 - 2.10217900e-15 * T4 + 2.31649830e+03 * invT) * 0.0217367677426367; // species 37: N2O result += y[37] * - (+3.82307290e+00 + 1.31351255e-03 * T - 3.19502913e-07 * T2 + + (+4.82307290e+00 + 1.31351255e-03 * T - 3.19502913e-07 * T2 + 4.00017800e-11 * T3 - 1.95504606e-15 * T4 + 8.07340480e+03 * invT) * 0.0227205598345943; // species 38: HNO result += y[38] * - (+1.97925090e+00 + 1.74720295e-03 * T - 2.61832593e-07 * T2 + + (+2.97925090e+00 + 1.74720295e-03 * T - 2.61832593e-07 * T2 + 1.43698985e-11 * T3 - 3.86718320e-17 * T4 + 1.17505820e+04 * invT) * 0.0322435029341588; // species 39: CN result += y[39] * - (+2.74598050e+00 + 2.17253875e-05 * T + 9.90199467e-08 * T2 - + (+3.74598050e+00 + 2.17253875e-05 * T + 9.90199467e-08 * T2 - 1.71629515e-11 * T3 + 8.82683460e-16 * T4 + 5.15361880e+04 * invT) * 0.0384349296640787; // species 40: HCN result += y[40] * - (+2.80223920e+00 + 1.57321140e-03 * T - 3.54406167e-07 * T2 + + (+3.80223920e+00 + 1.57321140e-03 * T - 3.54406167e-07 * T2 + 4.15493925e-11 * T3 - 1.95995140e-15 * T4 + 1.44072920e+04 * invT) * 0.0370014060534300; // species 41: H2CN result += y[41] * - (+4.20970300e+00 + 1.48464555e-03 * T - 9.51863033e-08 * T2 - + (+5.20970300e+00 + 1.48464555e-03 * T - 9.51863033e-08 * T2 - 4.08887500e-11 * T3 + 6.08651780e-15 * T4 + 2.76771090e+04 * invT) * 0.0356709709638296; // species 42: HCNN result += y[42] * - (+4.89463620e+00 + 1.99479795e-03 * T - 5.32746000e-07 * T2 + + (+5.89463620e+00 + 1.99479795e-03 * T - 5.32746000e-07 * T2 + 7.31234875e-11 * T3 - 4.01893720e-15 * T4 + 5.34529410e+04 * invT) * 0.0243706285185095; // species 46: NCO result += y[46] * - (+4.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + + (+5.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + 3.69727450e-11 * T3 - 1.81955992e-15 * T4 + 1.40041230e+04 * invT) * 0.0237998905205036; // species 47: N2 result += y[47] * - (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; // species 49: C3H7 result += y[49] * - (+6.70269870e+00 + 8.02210150e-03 * T - 1.76110733e-06 * T2 + + (+7.70269870e+00 + 8.02210150e-03 * T - 1.76110733e-06 * T2 + 1.90746475e-10 * T3 - 7.87845680e-15 * T4 + 8.29843360e+03 * invT) * 0.0232077792476038; // species 50: C3H8 result += y[50] * - (+6.53413680e+00 + 9.43611950e-03 * T - 2.09061637e-06 * T2 + + (+7.53413680e+00 + 9.43611950e-03 * T - 2.09061637e-06 * T2 + 2.28689123e-10 * T3 - 9.56761380e-15 * T4 - 1.64675160e+04 * invT) * 0.0226772796335352; // species 51: CH2CHO result += y[51] * - (+4.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + + (+5.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * 0.0232315019165989; // species 52: CH3CHO result += y[52] * - (+4.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + + (+5.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * 0.0226999296302181; // species 70: iC3H7 result += y[70] * - (+5.51927410e+00 + 8.61005200e-03 * T - 1.91214057e-06 * T2 + + (+6.51927410e+00 + 8.61005200e-03 * T - 1.91214057e-06 * T2 + 2.10326830e-10 * T3 - 8.91318260e-15 * T4 + 7.32271930e+03 * invT) * 0.0232077792476038; // species 71: nC3H7 result += y[71] * - (+6.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + + (+7.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * 0.0232077792476038; } @@ -8198,14 +7746,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 43: HCNO result += y[43] * - (+1.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + + (+2.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + 1.92990252e+04 * invT) * 0.0232423009877978; } else { // species 43: HCNO result += y[43] * - (+5.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + + (+6.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + 1.79661339e+04 * invT) * 0.0232423009877978; } @@ -8215,14 +7763,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 44: HOCN result += y[44] * - (+2.78604952e+00 + 3.44333961e-03 * T - 1.07162621e-06 * T2 + + (+3.78604952e+00 + 3.44333961e-03 * T - 1.07162621e-06 * T2 + 1.29298942e-10 * T3 + 2.38721576e-15 * T4 - 2.82698400e+03 * invT) * 0.0232423009877978; } else { // species 44: HOCN result += y[44] * - (+4.89784885e+00 + 1.58394696e-03 * T - 3.72670213e-07 * T2 + + (+5.89784885e+00 + 1.58394696e-03 * T - 3.72670213e-07 * T2 + 4.43107860e-11 * T3 - 2.08678354e-15 * T4 - 3.70653331e+03 * invT) * 0.0232423009877978; } @@ -8232,14 +7780,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 45: HNCO result += y[45] * - (+2.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - + (+3.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - 1.55873636e+04 * invT) * 0.0232423009877978; } else { // species 45: HNCO result += y[45] * - (+5.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + + (+6.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT) * 0.0232423009877978; } @@ -8248,7 +7796,7 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 48: AR result += y[48] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * 0.0250312891113892; @@ -8257,62 +7805,62 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 53: HF result += y[53] * - (+2.43657390e+00 + 2.43010360e-04 * T - 4.17465700e-07 * T2 + + (+3.43657390e+00 + 2.43010360e-04 * T - 4.17465700e-07 * T2 + 3.41187500e-10 * T3 - 8.19148080e-14 * T4 - 3.38000890e+04 * invT) * 0.0499839972159217; // species 59: CF4 result += y[59] * - (-6.70426470e-01 + 1.66348015e-02 * T - 1.29422353e-05 * T2 + + (+3.29573530e-01 + 1.66348015e-02 * T - 1.29422353e-05 * T2 + 5.51483675e-09 * T3 - 9.89674660e-13 * T4 - 1.13503610e+05 * invT) * 0.0113630407528107; // species 62: CF3 result += y[62] * - (+3.57287100e-01 + 1.07879025e-02 * T - 7.96732733e-06 * T2 + + (+1.35728710e+00 + 1.07879025e-02 * T - 7.96732733e-06 * T2 + 3.24027725e-09 * T3 - 5.60346300e-13 * T4 - 5.73912730e+04 * invT) * 0.0144914495000541; // species 66: CF3O result += y[66] * - (+3.87239800e-01 + 1.49477700e-02 * T - 1.14248320e-05 * T2 + + (+1.38723980e+00 + 1.49477700e-02 * T - 1.14248320e-05 * T2 + 4.79514250e-09 * T3 - 8.49918700e-13 * T4 - 8.03369020e+04 * invT) * 0.0117639848900014; // species 69: CFO result += y[69] * - (+1.94060800e+00 + 3.73545840e-03 * T - 2.07277720e-06 * T2 + + (+2.94060800e+00 + 3.73545840e-03 * T - 2.07277720e-06 * T2 + 6.57290875e-10 * T3 - 9.46443760e-14 * T4 - 2.17922550e+04 * invT) * 0.0212727923671973; } else { // species 53: HF result += y[53] * - (+1.78129810e+00 + 5.19795400e-04 * T - 8.05785000e-08 * T2 + + (+2.78129810e+00 + 5.19795400e-04 * T - 8.05785000e-08 * T2 + 6.71039750e-12 * T3 - 2.19532740e-16 * T4 - 3.35041740e+04 * invT) * 0.0499839972159217; // species 59: CF4 result += y[59] * - (+8.80831530e+00 + 1.64134650e-03 * T - 4.46816133e-07 * T2 + + (+9.80831530e+00 + 1.64134650e-03 * T - 4.46816133e-07 * T2 + 6.09345725e-11 * T3 - 3.25723160e-15 * T4 - 1.16024990e+05 * invT) * 0.0113630407528107; // species 62: CF3 result += y[62] * - (+6.73167070e+00 + 1.13557320e-03 * T - 2.96832133e-07 * T2 + + (+7.73167070e+00 + 1.13557320e-03 * T - 2.96832133e-07 * T2 + 3.82345850e-11 * T3 - 1.90167516e-15 * T4 - 5.91456750e+04 * invT) * 0.0144914495000541; // species 66: CF3O result += y[66] * - (+8.82040840e+00 + 1.69457915e-03 * T - 4.82179633e-07 * T2 + + (+9.82040840e+00 + 1.69457915e-03 * T - 4.82179633e-07 * T2 + 6.92404250e-11 * T3 - 3.91160680e-15 * T4 - 8.25865820e+04 * invT) * 0.0117639848900014; // species 69: CFO result += y[69] * - (+4.14996370e+00 + 9.24692350e-04 * T - 2.46743957e-07 * T2 + + (+5.14996370e+00 + 9.24692350e-04 * T - 2.46743957e-07 * T2 + 3.31962475e-11 * T3 - 1.76611994e-15 * T4 - 2.24883720e+04 * invT) * 0.0212727923671973; } @@ -8322,14 +7870,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 54: F result += y[54] * - (+1.90370760e+00 - 3.17648160e-04 * T + 8.82449567e-08 * T2 + + (+2.90370760e+00 - 3.17648160e-04 * T + 8.82449567e-08 * T2 + 1.92265765e-11 * T3 - 1.09050710e-14 * T4 + 8.67226920e+03 * invT) * 0.0526360026903488; } else { // species 54: F result += y[54] * - (+1.65116610e+00 - 7.00648550e-05 * T + 1.73078810e-08 * T2 - + (+2.65116610e+00 - 7.00648550e-05 * T + 1.73078810e-08 * T2 - 2.21238612e-12 * T3 + 1.18056028e-16 * T4 + 8.75829010e+03 * invT) * 0.0526360026903488; } @@ -8339,50 +7887,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 55: F2 result += y[55] * - (+1.66955040e+00 + 2.64709230e-03 * T - 2.15696983e-06 * T2 + + (+2.66955040e+00 + 2.64709230e-03 * T - 2.15696983e-06 * T2 + 9.79583675e-10 * T3 - 1.87690270e-13 * T4 - 9.80801280e+02 * invT) * 0.0263180013451744; // species 61: CHF2 result += y[61] * - (+8.32763300e-01 + 6.70819000e-03 * T - 3.18109460e-06 * T2 + + (+1.83276330e+00 + 6.70819000e-03 * T - 3.18109460e-06 * T2 + 7.39824200e-10 * T3 - 5.58399840e-14 * T4 - 3.08570560e+04 * invT) * 0.0196017680012705; // species 67: CF2O result += y[67] * - (+1.76138600e-01 + 1.05434940e-02 * T - 7.97385700e-06 * T2 + + (+1.17613860e+00 + 1.05434940e-02 * T - 7.97385700e-06 * T2 + 3.49872825e-09 * T3 - 6.75210720e-13 * T4 - 7.79513030e+04 * invT) * 0.0151499527951878; // species 68: CHFO result += y[68] * - (+1.11849750e+00 + 5.38699400e-03 * T - 1.83860543e-06 * T2 + + (+2.11849750e+00 + 5.38699400e-03 * T - 1.83860543e-06 * T2 + 1.45379830e-10 * T3 + 4.34084180e-14 * T4 - 4.63567050e+04 * invT) * 0.0208262163370573; } else { // species 55: F2 result += y[55] * - (+3.05774200e+00 + 3.00016880e-04 * T - 7.30726233e-08 * T2 + + (+4.05774200e+00 + 3.00016880e-04 * T - 7.30726233e-08 * T2 + 1.07876892e-11 * T3 - 6.25176840e-16 * T4 - 1.32438600e+03 * invT) * 0.0263180013451744; // species 61: CHF2 result += y[61] * - (+4.44828140e+00 + 2.20582700e-03 * T - 5.80628600e-07 * T2 + + (+5.44828140e+00 + 2.20582700e-03 * T - 5.80628600e-07 * T2 + 7.72998975e-11 * T3 - 4.03523760e-15 * T4 - 3.19609500e+04 * invT) * 0.0196017680012705; // species 67: CF2O result += y[67] * - (+5.79131030e+00 + 1.69152710e-03 * T - 4.76705767e-07 * T2 + + (+6.79131030e+00 + 1.69152710e-03 * T - 4.76705767e-07 * T2 + 6.78064300e-11 * T3 - 3.81047620e-15 * T4 - 7.94539770e+04 * invT) * 0.0151499527951878; // species 68: CHFO result += y[68] * - (+3.81925460e+00 + 2.52709115e-03 * T - 6.71403900e-07 * T2 + + (+4.81925460e+00 + 2.52709115e-03 * T - 6.71403900e-07 * T2 + 9.08977125e-11 * T3 - 4.89448140e-15 * T4 - 4.72630780e+04 * invT) * 0.0208262163370573; } @@ -8392,38 +7940,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 56: CH3F result += y[56] * - (+1.59623660e+00 + 1.82658470e-03 * T + 4.36774367e-06 * T2 - + (+2.59623660e+00 + 1.82658470e-03 * T + 4.36774367e-06 * T2 - 3.63324725e-09 * T3 + 8.96028540e-13 * T4 - 2.90068080e+04 * invT) * 0.0293828975965344; // species 57: CH2F2 result += y[57] * - (+7.39005400e-01 + 5.96896250e-03 * T - 8.97736367e-08 * T2 - + (+1.73900540e+00 + 5.96896250e-03 * T - 8.97736367e-08 * T2 - 1.37973382e-09 * T3 + 4.36270980e-13 * T4 - 5.54396840e+04 * invT) * 0.0192219691449264; // species 65: CF result += y[65] * - (+2.35383910e+00 + 1.04548515e-04 * T + 1.06924770e-06 * T2 - + (+3.35383910e+00 + 1.04548515e-04 * T + 1.06924770e-06 * T2 - 9.17188425e-10 * T3 + 2.39726220e-13 * T4 + 2.79077430e+04 * invT) * 0.0322482827142312; } else { // species 56: CH3F result += y[56] * - (+1.64400090e+00 + 4.98625385e-03 * T - 1.32832417e-06 * T2 + + (+2.64400090e+00 + 4.98625385e-03 * T - 1.32832417e-06 * T2 + 1.81286905e-10 * T3 - 9.76879920e-15 * T4 - 2.94271460e+04 * invT) * 0.0293828975965344; // species 57: CH2F2 result += y[57] * - (+3.55849840e+00 + 4.15989395e-03 * T - 1.12385660e-06 * T2 + + (+4.55849840e+00 + 4.15989395e-03 * T - 1.12385660e-06 * T2 + 1.54699217e-10 * T3 - 8.39030860e-15 * T4 - 5.65062210e+04 * invT) * 0.0192219691449264; // species 65: CF result += y[65] * - (+2.66496780e+00 + 4.86840320e-04 * T - 1.36994120e-07 * T2 + + (+3.66496780e+00 + 4.86840320e-04 * T - 1.36994120e-07 * T2 + 2.00157188e-11 * T3 - 1.12996136e-15 * T4 + 2.77241770e+04 * invT) * 0.0322482827142312; } @@ -8433,14612 +7981,15064 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 58: CHF3 result += y[58] * - (-3.19241710e-01 + 1.19929550e-02 * T - 7.27786600e-06 * T2 + + (+6.80758290e-01 + 1.19929550e-02 * T - 7.27786600e-06 * T2 + 2.49506420e-09 * T3 - 3.70358020e-13 * T4 - 8.49894160e+04 * invT) * 0.0142828149785382; // species 60: CH2F result += y[60] * - (+1.11797450e+00 + 5.11963500e-03 * T - 2.20696307e-06 * T2 + + (+2.11797450e+00 + 5.11963500e-03 * T - 2.20696307e-06 * T2 + 5.94642575e-10 * T3 - 7.78671740e-14 * T4 - 4.95741860e+03 * invT) * 0.0302797211911208; // species 63: CHF result += y[63] * - (+2.34483880e+00 + 1.17730260e-03 * T + 6.46609767e-07 * T2 - + (+3.34483880e+00 + 1.17730260e-03 * T + 6.46609767e-07 * T2 - 6.63126425e-10 * T3 + 1.58233874e-13 * T4 + 1.85140140e+04 * invT) * 0.0312330139614702; // species 64: CF2 result += y[64] * - (+1.28591330e+00 + 5.38039300e-03 * T - 3.51273367e-06 * T2 + + (+2.28591330e+00 + 5.38039300e-03 * T - 3.51273367e-06 * T2 + 1.22470345e-09 * T3 - 1.77276856e-13 * T4 - 2.35211830e+04 * invT) * 0.0199968779570337; } else { // species 58: CHF3 result += y[58] * - (+6.52416890e+00 + 2.61502360e-03 * T - 6.78667733e-07 * T2 + + (+7.52416890e+00 + 2.61502360e-03 * T - 6.78667733e-07 * T2 + 8.93238900e-11 * T3 - 4.61994540e-15 * T4 - 8.70225080e+04 * invT) * 0.0142828149785382; // species 60: CH2F result += y[60] * - (+3.06013010e+00 + 2.73321145e-03 * T - 7.03164633e-07 * T2 + + (+4.06013010e+00 + 2.73321145e-03 * T - 7.03164633e-07 * T2 + 9.36145275e-11 * T3 - 4.94800120e-15 * T4 - 5.59276780e+03 * invT) * 0.0302797211911208; // species 63: CHF result += y[63] * - (+3.48365700e+00 + 8.74817650e-04 * T - 1.68263417e-07 * T2 + + (+4.48365700e+00 + 8.74817650e-04 * T - 1.68263417e-07 * T2 + 2.72381625e-11 * T3 - 1.97579646e-15 * T4 + 1.79581230e+04 * invT) * 0.0312330139614702; // species 64: CF2 result += y[64] * - (+4.33120660e+00 + 9.88741900e-04 * T - 3.20082637e-07 * T2 + + (+5.33120660e+00 + 9.88741900e-04 * T - 3.20082637e-07 * T2 + 5.26759225e-11 * T3 - 3.19079540e-15 * T4 - 2.43713700e+04 * invT) * 0.0199968779570337; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[72]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[72]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 72; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); - } - - sbml = result * 8.31446261815324e+07; -} - -// get mixture entropy in mass units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) -{ - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[72]; // temporary storage - amrex::Real x[72]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 72; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (2.016000 * YOW); - x[1] = y[1] / (1.008000 * YOW); - x[2] = y[2] / (15.999000 * YOW); - x[3] = y[3] / (31.998000 * YOW); - x[4] = y[4] / (17.007000 * YOW); - x[5] = y[5] / (18.015000 * YOW); - x[6] = y[6] / (33.006000 * YOW); - x[7] = y[7] / (34.014000 * YOW); - x[8] = y[8] / (12.011000 * YOW); - x[9] = y[9] / (13.019000 * YOW); - x[10] = y[10] / (14.027000 * YOW); - x[11] = y[11] / (14.027000 * YOW); - x[12] = y[12] / (15.035000 * YOW); - x[13] = y[13] / (16.043000 * YOW); - x[14] = y[14] / (28.010000 * YOW); - x[15] = y[15] / (44.009000 * YOW); - x[16] = y[16] / (29.018000 * YOW); - x[17] = y[17] / (30.026000 * YOW); - x[18] = y[18] / (31.034000 * YOW); - x[19] = y[19] / (31.034000 * YOW); - x[20] = y[20] / (32.042000 * YOW); - x[21] = y[21] / (25.030000 * YOW); - x[22] = y[22] / (26.038000 * YOW); - x[23] = y[23] / (27.046000 * YOW); - x[24] = y[24] / (28.054000 * YOW); - x[25] = y[25] / (29.062000 * YOW); - x[26] = y[26] / (30.070000 * YOW); - x[27] = y[27] / (41.029000 * YOW); - x[28] = y[28] / (42.037000 * YOW); - x[29] = y[29] / (42.037000 * YOW); - x[30] = y[30] / (14.007000 * YOW); - x[31] = y[31] / (15.015000 * YOW); - x[32] = y[32] / (16.023000 * YOW); - x[33] = y[33] / (17.031000 * YOW); - x[34] = y[34] / (29.022000 * YOW); - x[35] = y[35] / (30.006000 * YOW); - x[36] = y[36] / (46.005000 * YOW); - x[37] = y[37] / (44.013000 * YOW); - x[38] = y[38] / (31.014000 * YOW); - x[39] = y[39] / (26.018000 * YOW); - x[40] = y[40] / (27.026000 * YOW); - x[41] = y[41] / (28.034000 * YOW); - x[42] = y[42] / (41.033000 * YOW); - x[43] = y[43] / (43.025000 * YOW); - x[44] = y[44] / (43.025000 * YOW); - x[45] = y[45] / (43.025000 * YOW); - x[46] = y[46] / (42.017000 * YOW); - x[47] = y[47] / (28.014000 * YOW); - x[48] = y[48] / (39.950000 * YOW); - x[49] = y[49] / (43.089000 * YOW); - x[50] = y[50] / (44.097000 * YOW); - x[51] = y[51] / (43.045000 * YOW); - x[52] = y[52] / (44.053000 * YOW); - x[53] = y[53] / (20.006403 * YOW); - x[54] = y[54] / (18.998403 * YOW); - x[55] = y[55] / (37.996806 * YOW); - x[56] = y[56] / (34.033403 * YOW); - x[57] = y[57] / (52.023806 * YOW); - x[58] = y[58] / (70.014209 * YOW); - x[59] = y[59] / (88.004613 * YOW); - x[60] = y[60] / (33.025403 * YOW); - x[61] = y[61] / (51.015806 * YOW); - x[62] = y[62] / (69.006209 * YOW); - x[63] = y[63] / (32.017403 * YOW); - x[64] = y[64] / (50.007806 * YOW); - x[65] = y[65] / (31.009403 * YOW); - x[66] = y[66] / (85.005209 * YOW); - x[67] = y[67] / (66.006806 * YOW); - x[68] = y[68] / (48.016403 * YOW); - x[69] = y[69] / (47.008403 * YOW); - x[70] = y[70] / (43.089000 * YOW); - x[71] = y[71] / (43.089000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 72; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; -} -// get temperature given internal energy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; - } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); - } - for (int i = 0; i < maxiter; ++i) { - CKUBMS(t1, y, e1); - CKCVBS(t1, y, cv); - dt = (e - e1) / cv; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; + ubml = result * RT; } -// get temperature given enthalpy in mass units and mass fracs +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_HY( - const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real h1, hmin, hmax, cp, t1, dt; - CKHBMS(tmin, y, hmin); - CKHBMS(tmax, y, hmax); - if (h < hmin) { - // Linear Extrapolation below tmin - CKCPBS(tmin, y, cp); - t = tmin - (hmin - h) / cp; - ierr = 1; - return; - } - if (h > hmax) { - // Linear Extrapolation above tmax - CKCPBS(tmax, y, cp); - t = tmax - (hmax - h) / cp; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); - } - for (int i = 0; i < maxiter; ++i) { - CKHBMS(t1, y, h1); - CKCPBS(t1, y, cp); - dt = (h - h1) / cp; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} - -// Compute P = rhoRT/W(x) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPX( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& P) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 2.016000; // H2 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 12.011000; // C - XW += x[9] * 13.019000; // CH - XW += x[10] * 14.027000; // CH2 - XW += x[11] * 14.027000; // CH2(S) - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 16.043000; // CH4 - XW += x[14] * 28.010000; // CO - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH2OH - XW += x[19] * 31.034000; // CH3O - XW += x[20] * 32.042000; // CH3OH - XW += x[21] * 25.030000; // C2H - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 27.046000; // C2H3 - XW += x[24] * 28.054000; // C2H4 - XW += x[25] * 29.062000; // C2H5 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 42.037000; // CH2CO - XW += x[29] * 42.037000; // HCCOH - XW += x[30] * 14.007000; // N - XW += x[31] * 15.015000; // NH - XW += x[32] * 16.023000; // NH2 - XW += x[33] * 17.031000; // NH3 - XW += x[34] * 29.022000; // NNH - XW += x[35] * 30.006000; // NO - XW += x[36] * 46.005000; // NO2 - XW += x[37] * 44.013000; // N2O - XW += x[38] * 31.014000; // HNO - XW += x[39] * 26.018000; // CN - XW += x[40] * 27.026000; // HCN - XW += x[41] * 28.034000; // H2CN - XW += x[42] * 41.033000; // HCNN - XW += x[43] * 43.025000; // HCNO - XW += x[44] * 43.025000; // HOCN - XW += x[45] * 43.025000; // HNCO - XW += x[46] * 42.017000; // NCO - XW += x[47] * 28.014000; // N2 - XW += x[48] * 39.950000; // AR - XW += x[49] * 43.089000; // C3H7 - XW += x[50] * 44.097000; // C3H8 - XW += x[51] * 43.045000; // CH2CHO - XW += x[52] * 44.053000; // CH3CHO - XW += x[53] * 20.006403; // HF - XW += x[54] * 18.998403; // F - XW += x[55] * 37.996806; // F2 - XW += x[56] * 34.033403; // CH3F - XW += x[57] * 52.023806; // CH2F2 - XW += x[58] * 70.014209; // CHF3 - XW += x[59] * 88.004613; // CF4 - XW += x[60] * 33.025403; // CH2F - XW += x[61] * 51.015806; // CHF2 - XW += x[62] * 69.006209; // CF3 - XW += x[63] * 32.017403; // CHF - XW += x[64] * 50.007806; // CF2 - XW += x[65] * 31.009403; // CF - XW += x[66] * 85.005209; // CF3O - XW += x[67] * 66.006806; // CF2O - XW += x[68] * 48.016403; // CHFO - XW += x[69] * 47.008403; // CFO - XW += x[70] * 43.089000; // iC3H7 - XW += x[71] * 43.089000; // nC3H7 - P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(y) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPY( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& P) -{ - amrex::Real YOW = 0; // for computing mean MW - - for (int i = 0; i < 72; i++) { - YOW += y[i] * imw(i); - } - P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(c) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPC( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& P) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 2.016000; // H2 - W += c[1] * 1.008000; // H - W += c[2] * 15.999000; // O - W += c[3] * 31.998000; // O2 - W += c[4] * 17.007000; // OH - W += c[5] * 18.015000; // H2O - W += c[6] * 33.006000; // HO2 - W += c[7] * 34.014000; // H2O2 - W += c[8] * 12.011000; // C - W += c[9] * 13.019000; // CH - W += c[10] * 14.027000; // CH2 - W += c[11] * 14.027000; // CH2(S) - W += c[12] * 15.035000; // CH3 - W += c[13] * 16.043000; // CH4 - W += c[14] * 28.010000; // CO - W += c[15] * 44.009000; // CO2 - W += c[16] * 29.018000; // HCO - W += c[17] * 30.026000; // CH2O - W += c[18] * 31.034000; // CH2OH - W += c[19] * 31.034000; // CH3O - W += c[20] * 32.042000; // CH3OH - W += c[21] * 25.030000; // C2H - W += c[22] * 26.038000; // C2H2 - W += c[23] * 27.046000; // C2H3 - W += c[24] * 28.054000; // C2H4 - W += c[25] * 29.062000; // C2H5 - W += c[26] * 30.070000; // C2H6 - W += c[27] * 41.029000; // HCCO - W += c[28] * 42.037000; // CH2CO - W += c[29] * 42.037000; // HCCOH - W += c[30] * 14.007000; // N - W += c[31] * 15.015000; // NH - W += c[32] * 16.023000; // NH2 - W += c[33] * 17.031000; // NH3 - W += c[34] * 29.022000; // NNH - W += c[35] * 30.006000; // NO - W += c[36] * 46.005000; // NO2 - W += c[37] * 44.013000; // N2O - W += c[38] * 31.014000; // HNO - W += c[39] * 26.018000; // CN - W += c[40] * 27.026000; // HCN - W += c[41] * 28.034000; // H2CN - W += c[42] * 41.033000; // HCNN - W += c[43] * 43.025000; // HCNO - W += c[44] * 43.025000; // HOCN - W += c[45] * 43.025000; // HNCO - W += c[46] * 42.017000; // NCO - W += c[47] * 28.014000; // N2 - W += c[48] * 39.950000; // AR - W += c[49] * 43.089000; // C3H7 - W += c[50] * 44.097000; // C3H8 - W += c[51] * 43.045000; // CH2CHO - W += c[52] * 44.053000; // CH3CHO - W += c[53] * 20.006403; // HF - W += c[54] * 18.998403; // F - W += c[55] * 37.996806; // F2 - W += c[56] * 34.033403; // CH3F - W += c[57] * 52.023806; // CH2F2 - W += c[58] * 70.014209; // CHF3 - W += c[59] * 88.004613; // CF4 - W += c[60] * 33.025403; // CH2F - W += c[61] * 51.015806; // CHF2 - W += c[62] * 69.006209; // CF3 - W += c[63] * 32.017403; // CHF - W += c[64] * 50.007806; // CF2 - W += c[65] * 31.009403; // CF - W += c[66] * 85.005209; // CF3O - W += c[67] * 66.006806; // CF2O - W += c[68] * 48.016403; // CHFO - W += c[69] * 47.008403; // CFO - W += c[70] * 43.089000; // iC3H7 - W += c[71] * 43.089000; // nC3H7 - - for (int id = 0; id < 72; ++id) { - sumC += c[id]; - } - P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W -} - -// Compute rho = PW(x)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOX( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& rho) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 2.016000; // H2 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 12.011000; // C - XW += x[9] * 13.019000; // CH - XW += x[10] * 14.027000; // CH2 - XW += x[11] * 14.027000; // CH2(S) - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 16.043000; // CH4 - XW += x[14] * 28.010000; // CO - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH2OH - XW += x[19] * 31.034000; // CH3O - XW += x[20] * 32.042000; // CH3OH - XW += x[21] * 25.030000; // C2H - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 27.046000; // C2H3 - XW += x[24] * 28.054000; // C2H4 - XW += x[25] * 29.062000; // C2H5 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 42.037000; // CH2CO - XW += x[29] * 42.037000; // HCCOH - XW += x[30] * 14.007000; // N - XW += x[31] * 15.015000; // NH - XW += x[32] * 16.023000; // NH2 - XW += x[33] * 17.031000; // NH3 - XW += x[34] * 29.022000; // NNH - XW += x[35] * 30.006000; // NO - XW += x[36] * 46.005000; // NO2 - XW += x[37] * 44.013000; // N2O - XW += x[38] * 31.014000; // HNO - XW += x[39] * 26.018000; // CN - XW += x[40] * 27.026000; // HCN - XW += x[41] * 28.034000; // H2CN - XW += x[42] * 41.033000; // HCNN - XW += x[43] * 43.025000; // HCNO - XW += x[44] * 43.025000; // HOCN - XW += x[45] * 43.025000; // HNCO - XW += x[46] * 42.017000; // NCO - XW += x[47] * 28.014000; // N2 - XW += x[48] * 39.950000; // AR - XW += x[49] * 43.089000; // C3H7 - XW += x[50] * 44.097000; // C3H8 - XW += x[51] * 43.045000; // CH2CHO - XW += x[52] * 44.053000; // CH3CHO - XW += x[53] * 20.006403; // HF - XW += x[54] * 18.998403; // F - XW += x[55] * 37.996806; // F2 - XW += x[56] * 34.033403; // CH3F - XW += x[57] * 52.023806; // CH2F2 - XW += x[58] * 70.014209; // CHF3 - XW += x[59] * 88.004613; // CF4 - XW += x[60] * 33.025403; // CH2F - XW += x[61] * 51.015806; // CHF2 - XW += x[62] * 69.006209; // CF3 - XW += x[63] * 32.017403; // CHF - XW += x[64] * 50.007806; // CF2 - XW += x[65] * 31.009403; // CF - XW += x[66] * 85.005209; // CF3O - XW += x[67] * 66.006806; // CF2O - XW += x[68] * 48.016403; // CHFO - XW += x[69] * 47.008403; // CFO - XW += x[70] * 43.089000; // iC3H7 - XW += x[71] * 43.089000; // nC3H7 - rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) -} - -// Compute rho = P*W(y)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOY( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& rho) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 72; i++) { - YOW += y[i] * imw(i); - } - - rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) -} - -// Compute rho = P*W(c)/(R*T) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOC( - const amrex::Real P, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& rho) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 2.016000; // H2 - W += c[1] * 1.008000; // H - W += c[2] * 15.999000; // O - W += c[3] * 31.998000; // O2 - W += c[4] * 17.007000; // OH - W += c[5] * 18.015000; // H2O - W += c[6] * 33.006000; // HO2 - W += c[7] * 34.014000; // H2O2 - W += c[8] * 12.011000; // C - W += c[9] * 13.019000; // CH - W += c[10] * 14.027000; // CH2 - W += c[11] * 14.027000; // CH2(S) - W += c[12] * 15.035000; // CH3 - W += c[13] * 16.043000; // CH4 - W += c[14] * 28.010000; // CO - W += c[15] * 44.009000; // CO2 - W += c[16] * 29.018000; // HCO - W += c[17] * 30.026000; // CH2O - W += c[18] * 31.034000; // CH2OH - W += c[19] * 31.034000; // CH3O - W += c[20] * 32.042000; // CH3OH - W += c[21] * 25.030000; // C2H - W += c[22] * 26.038000; // C2H2 - W += c[23] * 27.046000; // C2H3 - W += c[24] * 28.054000; // C2H4 - W += c[25] * 29.062000; // C2H5 - W += c[26] * 30.070000; // C2H6 - W += c[27] * 41.029000; // HCCO - W += c[28] * 42.037000; // CH2CO - W += c[29] * 42.037000; // HCCOH - W += c[30] * 14.007000; // N - W += c[31] * 15.015000; // NH - W += c[32] * 16.023000; // NH2 - W += c[33] * 17.031000; // NH3 - W += c[34] * 29.022000; // NNH - W += c[35] * 30.006000; // NO - W += c[36] * 46.005000; // NO2 - W += c[37] * 44.013000; // N2O - W += c[38] * 31.014000; // HNO - W += c[39] * 26.018000; // CN - W += c[40] * 27.026000; // HCN - W += c[41] * 28.034000; // H2CN - W += c[42] * 41.033000; // HCNN - W += c[43] * 43.025000; // HCNO - W += c[44] * 43.025000; // HOCN - W += c[45] * 43.025000; // HNCO - W += c[46] * 42.017000; // NCO - W += c[47] * 28.014000; // N2 - W += c[48] * 39.950000; // AR - W += c[49] * 43.089000; // C3H7 - W += c[50] * 44.097000; // C3H8 - W += c[51] * 43.045000; // CH2CHO - W += c[52] * 44.053000; // CH3CHO - W += c[53] * 20.006403; // HF - W += c[54] * 18.998403; // F - W += c[55] * 37.996806; // F2 - W += c[56] * 34.033403; // CH3F - W += c[57] * 52.023806; // CH2F2 - W += c[58] * 70.014209; // CHF3 - W += c[59] * 88.004613; // CF4 - W += c[60] * 33.025403; // CH2F - W += c[61] * 51.015806; // CHF2 - W += c[62] * 69.006209; // CF3 - W += c[63] * 32.017403; // CHF - W += c[64] * 50.007806; // CF2 - W += c[65] * 31.009403; // CF - W += c[66] * 85.005209; // CF3O - W += c[67] * 66.006806; // CF2O - W += c[68] * 48.016403; // CHFO - W += c[69] * 47.008403; // CFO - W += c[70] * 43.089000; // iC3H7 - W += c[71] * 43.089000; // nC3H7 - - for (int id = 0; id < 72; ++id) { - sumC += c[id]; - } - rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) -} - -// get molecular weight for all species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWT(amrex::Real wt[]) -{ - get_mw(wt); -} - -// given y[species]: mass fractions -// s mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWY(const amrex::Real y[], amrex::Real& wtm) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 72; i++) { - YOW += y[i] * imw(i); - } - - wtm = 1.0 / YOW; -} - -// given x[species]: mole fractions -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWX(const amrex::Real x[], amrex::Real& wtm) -{ - amrex::Real XW = 0; // see Eq 4 in CK Manual - XW += x[0] * 2.016000; // H2 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 12.011000; // C - XW += x[9] * 13.019000; // CH - XW += x[10] * 14.027000; // CH2 - XW += x[11] * 14.027000; // CH2(S) - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 16.043000; // CH4 - XW += x[14] * 28.010000; // CO - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH2OH - XW += x[19] * 31.034000; // CH3O - XW += x[20] * 32.042000; // CH3OH - XW += x[21] * 25.030000; // C2H - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 27.046000; // C2H3 - XW += x[24] * 28.054000; // C2H4 - XW += x[25] * 29.062000; // C2H5 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 42.037000; // CH2CO - XW += x[29] * 42.037000; // HCCOH - XW += x[30] * 14.007000; // N - XW += x[31] * 15.015000; // NH - XW += x[32] * 16.023000; // NH2 - XW += x[33] * 17.031000; // NH3 - XW += x[34] * 29.022000; // NNH - XW += x[35] * 30.006000; // NO - XW += x[36] * 46.005000; // NO2 - XW += x[37] * 44.013000; // N2O - XW += x[38] * 31.014000; // HNO - XW += x[39] * 26.018000; // CN - XW += x[40] * 27.026000; // HCN - XW += x[41] * 28.034000; // H2CN - XW += x[42] * 41.033000; // HCNN - XW += x[43] * 43.025000; // HCNO - XW += x[44] * 43.025000; // HOCN - XW += x[45] * 43.025000; // HNCO - XW += x[46] * 42.017000; // NCO - XW += x[47] * 28.014000; // N2 - XW += x[48] * 39.950000; // AR - XW += x[49] * 43.089000; // C3H7 - XW += x[50] * 44.097000; // C3H8 - XW += x[51] * 43.045000; // CH2CHO - XW += x[52] * 44.053000; // CH3CHO - XW += x[53] * 20.006403; // HF - XW += x[54] * 18.998403; // F - XW += x[55] * 37.996806; // F2 - XW += x[56] * 34.033403; // CH3F - XW += x[57] * 52.023806; // CH2F2 - XW += x[58] * 70.014209; // CHF3 - XW += x[59] * 88.004613; // CF4 - XW += x[60] * 33.025403; // CH2F - XW += x[61] * 51.015806; // CHF2 - XW += x[62] * 69.006209; // CF3 - XW += x[63] * 32.017403; // CHF - XW += x[64] * 50.007806; // CF2 - XW += x[65] * 31.009403; // CF - XW += x[66] * 85.005209; // CF3O - XW += x[67] * 66.006806; // CF2O - XW += x[68] * 48.016403; // CHFO - XW += x[69] * 47.008403; // CFO - XW += x[70] * 43.089000; // iC3H7 - XW += x[71] * 43.089000; // nC3H7 - wtm = XW; -} - -// given c[species]: molar concentration -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWC(const amrex::Real c[], amrex::Real& wtm) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 2.016000; // H2 - W += c[1] * 1.008000; // H - W += c[2] * 15.999000; // O - W += c[3] * 31.998000; // O2 - W += c[4] * 17.007000; // OH - W += c[5] * 18.015000; // H2O - W += c[6] * 33.006000; // HO2 - W += c[7] * 34.014000; // H2O2 - W += c[8] * 12.011000; // C - W += c[9] * 13.019000; // CH - W += c[10] * 14.027000; // CH2 - W += c[11] * 14.027000; // CH2(S) - W += c[12] * 15.035000; // CH3 - W += c[13] * 16.043000; // CH4 - W += c[14] * 28.010000; // CO - W += c[15] * 44.009000; // CO2 - W += c[16] * 29.018000; // HCO - W += c[17] * 30.026000; // CH2O - W += c[18] * 31.034000; // CH2OH - W += c[19] * 31.034000; // CH3O - W += c[20] * 32.042000; // CH3OH - W += c[21] * 25.030000; // C2H - W += c[22] * 26.038000; // C2H2 - W += c[23] * 27.046000; // C2H3 - W += c[24] * 28.054000; // C2H4 - W += c[25] * 29.062000; // C2H5 - W += c[26] * 30.070000; // C2H6 - W += c[27] * 41.029000; // HCCO - W += c[28] * 42.037000; // CH2CO - W += c[29] * 42.037000; // HCCOH - W += c[30] * 14.007000; // N - W += c[31] * 15.015000; // NH - W += c[32] * 16.023000; // NH2 - W += c[33] * 17.031000; // NH3 - W += c[34] * 29.022000; // NNH - W += c[35] * 30.006000; // NO - W += c[36] * 46.005000; // NO2 - W += c[37] * 44.013000; // N2O - W += c[38] * 31.014000; // HNO - W += c[39] * 26.018000; // CN - W += c[40] * 27.026000; // HCN - W += c[41] * 28.034000; // H2CN - W += c[42] * 41.033000; // HCNN - W += c[43] * 43.025000; // HCNO - W += c[44] * 43.025000; // HOCN - W += c[45] * 43.025000; // HNCO - W += c[46] * 42.017000; // NCO - W += c[47] * 28.014000; // N2 - W += c[48] * 39.950000; // AR - W += c[49] * 43.089000; // C3H7 - W += c[50] * 44.097000; // C3H8 - W += c[51] * 43.045000; // CH2CHO - W += c[52] * 44.053000; // CH3CHO - W += c[53] * 20.006403; // HF - W += c[54] * 18.998403; // F - W += c[55] * 37.996806; // F2 - W += c[56] * 34.033403; // CH3F - W += c[57] * 52.023806; // CH2F2 - W += c[58] * 70.014209; // CHF3 - W += c[59] * 88.004613; // CF4 - W += c[60] * 33.025403; // CH2F - W += c[61] * 51.015806; // CHF2 - W += c[62] * 69.006209; // CF3 - W += c[63] * 32.017403; // CHF - W += c[64] * 50.007806; // CF2 - W += c[65] * 31.009403; // CF - W += c[66] * 85.005209; // CF3O - W += c[67] * 66.006806; // CF2O - W += c[68] * 48.016403; // CHFO - W += c[69] * 47.008403; // CFO - W += c[70] * 43.089000; // iC3H7 - W += c[71] * 43.089000; // nC3H7 - - for (int id = 0; id < 72; ++id) { - sumC += c[id]; - } - // CK provides no guard against division by zero - wtm = W / sumC; -} - -// get Cp/R as a function of T -// for all species (Eq 19) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPOR(const amrex::Real T, amrex::Real cpor[]) -{ - cp_R(cpor, T); -} - -// get H/RT as a function of T -// for all species (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHORT(const amrex::Real T, amrex::Real hort[]) -{ - speciesEnthalpy(hort, T); -} - -// get S/R as a function of T -// for all species (Eq 21) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSOR(const amrex::Real T, amrex::Real sor[]) -{ - speciesEntropy(sor, T); -} - -// convert y[species] (mass fracs) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTX(const amrex::Real y[], amrex::Real x[]) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 72; i++) { - YOW += y[i] * imw(i); - } - - amrex::Real YOWINV = 1.0 / YOW; - - for (int i = 0; i < 72; i++) { - x[i] = y[i] * imw(i) * YOWINV; - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real c[]) -{ - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 72; i++) { - c[i] = y[i] * imw(i); - } - for (int i = 0; i < 72; i++) { - YOW += c[i]; - } - - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // Now compute conversion - - for (int i = 0; i < 72; i++) { - c[i] = PWORT * y[i] * imw(i); - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCR( - const amrex::Real rho, - amrex::Real /*T*/, - const amrex::Real y[], - amrex::Real c[]) -{ - - for (int i = 0; i < 72; i++) { - c[i] = rho * y[i] * imw(i); - } -} - -// convert x[species] (mole fracs) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTY(const amrex::Real x[], amrex::Real y[]) -{ - amrex::Real XW = 0; // See Eq 4, 9 in CK Manual - // Compute mean molecular wt first - XW += x[0] * 2.016000; // H2 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 12.011000; // C - XW += x[9] * 13.019000; // CH - XW += x[10] * 14.027000; // CH2 - XW += x[11] * 14.027000; // CH2(S) - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 16.043000; // CH4 - XW += x[14] * 28.010000; // CO - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH2OH - XW += x[19] * 31.034000; // CH3O - XW += x[20] * 32.042000; // CH3OH - XW += x[21] * 25.030000; // C2H - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 27.046000; // C2H3 - XW += x[24] * 28.054000; // C2H4 - XW += x[25] * 29.062000; // C2H5 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 42.037000; // CH2CO - XW += x[29] * 42.037000; // HCCOH - XW += x[30] * 14.007000; // N - XW += x[31] * 15.015000; // NH - XW += x[32] * 16.023000; // NH2 - XW += x[33] * 17.031000; // NH3 - XW += x[34] * 29.022000; // NNH - XW += x[35] * 30.006000; // NO - XW += x[36] * 46.005000; // NO2 - XW += x[37] * 44.013000; // N2O - XW += x[38] * 31.014000; // HNO - XW += x[39] * 26.018000; // CN - XW += x[40] * 27.026000; // HCN - XW += x[41] * 28.034000; // H2CN - XW += x[42] * 41.033000; // HCNN - XW += x[43] * 43.025000; // HCNO - XW += x[44] * 43.025000; // HOCN - XW += x[45] * 43.025000; // HNCO - XW += x[46] * 42.017000; // NCO - XW += x[47] * 28.014000; // N2 - XW += x[48] * 39.950000; // AR - XW += x[49] * 43.089000; // C3H7 - XW += x[50] * 44.097000; // C3H8 - XW += x[51] * 43.045000; // CH2CHO - XW += x[52] * 44.053000; // CH3CHO - XW += x[53] * 20.006403; // HF - XW += x[54] * 18.998403; // F - XW += x[55] * 37.996806; // F2 - XW += x[56] * 34.033403; // CH3F - XW += x[57] * 52.023806; // CH2F2 - XW += x[58] * 70.014209; // CHF3 - XW += x[59] * 88.004613; // CF4 - XW += x[60] * 33.025403; // CH2F - XW += x[61] * 51.015806; // CHF2 - XW += x[62] * 69.006209; // CF3 - XW += x[63] * 32.017403; // CHF - XW += x[64] * 50.007806; // CF2 - XW += x[65] * 31.009403; // CF - XW += x[66] * 85.005209; // CF3O - XW += x[67] * 66.006806; // CF2O - XW += x[68] * 48.016403; // CHFO - XW += x[69] * 47.008403; // CFO - XW += x[70] * 43.089000; // iC3H7 - XW += x[71] * 43.089000; // nC3H7 - // Now compute conversion - amrex::Real XWinv = 1.0 / XW; - y[0] = x[0] * 2.016000 * XWinv; - y[1] = x[1] * 1.008000 * XWinv; - y[2] = x[2] * 15.999000 * XWinv; - y[3] = x[3] * 31.998000 * XWinv; - y[4] = x[4] * 17.007000 * XWinv; - y[5] = x[5] * 18.015000 * XWinv; - y[6] = x[6] * 33.006000 * XWinv; - y[7] = x[7] * 34.014000 * XWinv; - y[8] = x[8] * 12.011000 * XWinv; - y[9] = x[9] * 13.019000 * XWinv; - y[10] = x[10] * 14.027000 * XWinv; - y[11] = x[11] * 14.027000 * XWinv; - y[12] = x[12] * 15.035000 * XWinv; - y[13] = x[13] * 16.043000 * XWinv; - y[14] = x[14] * 28.010000 * XWinv; - y[15] = x[15] * 44.009000 * XWinv; - y[16] = x[16] * 29.018000 * XWinv; - y[17] = x[17] * 30.026000 * XWinv; - y[18] = x[18] * 31.034000 * XWinv; - y[19] = x[19] * 31.034000 * XWinv; - y[20] = x[20] * 32.042000 * XWinv; - y[21] = x[21] * 25.030000 * XWinv; - y[22] = x[22] * 26.038000 * XWinv; - y[23] = x[23] * 27.046000 * XWinv; - y[24] = x[24] * 28.054000 * XWinv; - y[25] = x[25] * 29.062000 * XWinv; - y[26] = x[26] * 30.070000 * XWinv; - y[27] = x[27] * 41.029000 * XWinv; - y[28] = x[28] * 42.037000 * XWinv; - y[29] = x[29] * 42.037000 * XWinv; - y[30] = x[30] * 14.007000 * XWinv; - y[31] = x[31] * 15.015000 * XWinv; - y[32] = x[32] * 16.023000 * XWinv; - y[33] = x[33] * 17.031000 * XWinv; - y[34] = x[34] * 29.022000 * XWinv; - y[35] = x[35] * 30.006000 * XWinv; - y[36] = x[36] * 46.005000 * XWinv; - y[37] = x[37] * 44.013000 * XWinv; - y[38] = x[38] * 31.014000 * XWinv; - y[39] = x[39] * 26.018000 * XWinv; - y[40] = x[40] * 27.026000 * XWinv; - y[41] = x[41] * 28.034000 * XWinv; - y[42] = x[42] * 41.033000 * XWinv; - y[43] = x[43] * 43.025000 * XWinv; - y[44] = x[44] * 43.025000 * XWinv; - y[45] = x[45] * 43.025000 * XWinv; - y[46] = x[46] * 42.017000 * XWinv; - y[47] = x[47] * 28.014000 * XWinv; - y[48] = x[48] * 39.950000 * XWinv; - y[49] = x[49] * 43.089000 * XWinv; - y[50] = x[50] * 44.097000 * XWinv; - y[51] = x[51] * 43.045000 * XWinv; - y[52] = x[52] * 44.053000 * XWinv; - y[53] = x[53] * 20.006403 * XWinv; - y[54] = x[54] * 18.998403 * XWinv; - y[55] = x[55] * 37.996806 * XWinv; - y[56] = x[56] * 34.033403 * XWinv; - y[57] = x[57] * 52.023806 * XWinv; - y[58] = x[58] * 70.014209 * XWinv; - y[59] = x[59] * 88.004613 * XWinv; - y[60] = x[60] * 33.025403 * XWinv; - y[61] = x[61] * 51.015806 * XWinv; - y[62] = x[62] * 69.006209 * XWinv; - y[63] = x[63] * 32.017403 * XWinv; - y[64] = x[64] * 50.007806 * XWinv; - y[65] = x[65] * 31.009403 * XWinv; - y[66] = x[66] * 85.005209 * XWinv; - y[67] = x[67] * 66.006806 * XWinv; - y[68] = x[68] * 48.016403 * XWinv; - y[69] = x[69] * 47.008403 * XWinv; - y[70] = x[70] * 43.089000 * XWinv; - y[71] = x[71] * 43.089000 * XWinv; -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT - - // Compute conversion, see Eq 10 - for (int id = 0; id < 72; ++id) { - c[id] = x[id] * PORT; - } -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCR( - const amrex::Real rho, - const amrex::Real /*T*/, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 2.016000; // H2 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 12.011000; // C - XW += x[9] * 13.019000; // CH - XW += x[10] * 14.027000; // CH2 - XW += x[11] * 14.027000; // CH2(S) - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 16.043000; // CH4 - XW += x[14] * 28.010000; // CO - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH2OH - XW += x[19] * 31.034000; // CH3O - XW += x[20] * 32.042000; // CH3OH - XW += x[21] * 25.030000; // C2H - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 27.046000; // C2H3 - XW += x[24] * 28.054000; // C2H4 - XW += x[25] * 29.062000; // C2H5 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 42.037000; // CH2CO - XW += x[29] * 42.037000; // HCCOH - XW += x[30] * 14.007000; // N - XW += x[31] * 15.015000; // NH - XW += x[32] * 16.023000; // NH2 - XW += x[33] * 17.031000; // NH3 - XW += x[34] * 29.022000; // NNH - XW += x[35] * 30.006000; // NO - XW += x[36] * 46.005000; // NO2 - XW += x[37] * 44.013000; // N2O - XW += x[38] * 31.014000; // HNO - XW += x[39] * 26.018000; // CN - XW += x[40] * 27.026000; // HCN - XW += x[41] * 28.034000; // H2CN - XW += x[42] * 41.033000; // HCNN - XW += x[43] * 43.025000; // HCNO - XW += x[44] * 43.025000; // HOCN - XW += x[45] * 43.025000; // HNCO - XW += x[46] * 42.017000; // NCO - XW += x[47] * 28.014000; // N2 - XW += x[48] * 39.950000; // AR - XW += x[49] * 43.089000; // C3H7 - XW += x[50] * 44.097000; // C3H8 - XW += x[51] * 43.045000; // CH2CHO - XW += x[52] * 44.053000; // CH3CHO - XW += x[53] * 20.006403; // HF - XW += x[54] * 18.998403; // F - XW += x[55] * 37.996806; // F2 - XW += x[56] * 34.033403; // CH3F - XW += x[57] * 52.023806; // CH2F2 - XW += x[58] * 70.014209; // CHF3 - XW += x[59] * 88.004613; // CF4 - XW += x[60] * 33.025403; // CH2F - XW += x[61] * 51.015806; // CHF2 - XW += x[62] * 69.006209; // CF3 - XW += x[63] * 32.017403; // CHF - XW += x[64] * 50.007806; // CF2 - XW += x[65] * 31.009403; // CF - XW += x[66] * 85.005209; // CF3O - XW += x[67] * 66.006806; // CF2O - XW += x[68] * 48.016403; // CHFO - XW += x[69] * 47.008403; // CFO - XW += x[70] * 43.089000; // iC3H7 - XW += x[71] * 43.089000; // nC3H7 - ROW = rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 72; ++id) { - c[id] = x[id] * ROW; - } -} - -// convert c[species] (molar conc) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTX(const amrex::Real c[], amrex::Real x[]) -{ - amrex::Real sumC = 0; - - // compute sum of c - for (int id = 0; id < 72; ++id) { - sumC += c[id]; - } - - // See Eq 13 - amrex::Real sumCinv = 1.0 / sumC; - for (int id = 0; id < 72; ++id) { - x[id] = c[id] * sumCinv; - } -} - -// convert c[species] (molar conc) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTY(const amrex::Real c[], amrex::Real y[]) -{ - amrex::Real CW = 0; // See Eq 12 in CK Manual - // compute denominator in eq 12 first - CW += c[0] * 2.016000; // H2 - CW += c[1] * 1.008000; // H - CW += c[2] * 15.999000; // O - CW += c[3] * 31.998000; // O2 - CW += c[4] * 17.007000; // OH - CW += c[5] * 18.015000; // H2O - CW += c[6] * 33.006000; // HO2 - CW += c[7] * 34.014000; // H2O2 - CW += c[8] * 12.011000; // C - CW += c[9] * 13.019000; // CH - CW += c[10] * 14.027000; // CH2 - CW += c[11] * 14.027000; // CH2(S) - CW += c[12] * 15.035000; // CH3 - CW += c[13] * 16.043000; // CH4 - CW += c[14] * 28.010000; // CO - CW += c[15] * 44.009000; // CO2 - CW += c[16] * 29.018000; // HCO - CW += c[17] * 30.026000; // CH2O - CW += c[18] * 31.034000; // CH2OH - CW += c[19] * 31.034000; // CH3O - CW += c[20] * 32.042000; // CH3OH - CW += c[21] * 25.030000; // C2H - CW += c[22] * 26.038000; // C2H2 - CW += c[23] * 27.046000; // C2H3 - CW += c[24] * 28.054000; // C2H4 - CW += c[25] * 29.062000; // C2H5 - CW += c[26] * 30.070000; // C2H6 - CW += c[27] * 41.029000; // HCCO - CW += c[28] * 42.037000; // CH2CO - CW += c[29] * 42.037000; // HCCOH - CW += c[30] * 14.007000; // N - CW += c[31] * 15.015000; // NH - CW += c[32] * 16.023000; // NH2 - CW += c[33] * 17.031000; // NH3 - CW += c[34] * 29.022000; // NNH - CW += c[35] * 30.006000; // NO - CW += c[36] * 46.005000; // NO2 - CW += c[37] * 44.013000; // N2O - CW += c[38] * 31.014000; // HNO - CW += c[39] * 26.018000; // CN - CW += c[40] * 27.026000; // HCN - CW += c[41] * 28.034000; // H2CN - CW += c[42] * 41.033000; // HCNN - CW += c[43] * 43.025000; // HCNO - CW += c[44] * 43.025000; // HOCN - CW += c[45] * 43.025000; // HNCO - CW += c[46] * 42.017000; // NCO - CW += c[47] * 28.014000; // N2 - CW += c[48] * 39.950000; // AR - CW += c[49] * 43.089000; // C3H7 - CW += c[50] * 44.097000; // C3H8 - CW += c[51] * 43.045000; // CH2CHO - CW += c[52] * 44.053000; // CH3CHO - CW += c[53] * 20.006403; // HF - CW += c[54] * 18.998403; // F - CW += c[55] * 37.996806; // F2 - CW += c[56] * 34.033403; // CH3F - CW += c[57] * 52.023806; // CH2F2 - CW += c[58] * 70.014209; // CHF3 - CW += c[59] * 88.004613; // CF4 - CW += c[60] * 33.025403; // CH2F - CW += c[61] * 51.015806; // CHF2 - CW += c[62] * 69.006209; // CF3 - CW += c[63] * 32.017403; // CHF - CW += c[64] * 50.007806; // CF2 - CW += c[65] * 31.009403; // CF - CW += c[66] * 85.005209; // CF3O - CW += c[67] * 66.006806; // CF2O - CW += c[68] * 48.016403; // CHFO - CW += c[69] * 47.008403; // CFO - CW += c[70] * 43.089000; // iC3H7 - CW += c[71] * 43.089000; // nC3H7 - // Now compute conversion - amrex::Real CWinv = 1.0 / CW; - y[0] = c[0] * 2.016000 * CWinv; - y[1] = c[1] * 1.008000 * CWinv; - y[2] = c[2] * 15.999000 * CWinv; - y[3] = c[3] * 31.998000 * CWinv; - y[4] = c[4] * 17.007000 * CWinv; - y[5] = c[5] * 18.015000 * CWinv; - y[6] = c[6] * 33.006000 * CWinv; - y[7] = c[7] * 34.014000 * CWinv; - y[8] = c[8] * 12.011000 * CWinv; - y[9] = c[9] * 13.019000 * CWinv; - y[10] = c[10] * 14.027000 * CWinv; - y[11] = c[11] * 14.027000 * CWinv; - y[12] = c[12] * 15.035000 * CWinv; - y[13] = c[13] * 16.043000 * CWinv; - y[14] = c[14] * 28.010000 * CWinv; - y[15] = c[15] * 44.009000 * CWinv; - y[16] = c[16] * 29.018000 * CWinv; - y[17] = c[17] * 30.026000 * CWinv; - y[18] = c[18] * 31.034000 * CWinv; - y[19] = c[19] * 31.034000 * CWinv; - y[20] = c[20] * 32.042000 * CWinv; - y[21] = c[21] * 25.030000 * CWinv; - y[22] = c[22] * 26.038000 * CWinv; - y[23] = c[23] * 27.046000 * CWinv; - y[24] = c[24] * 28.054000 * CWinv; - y[25] = c[25] * 29.062000 * CWinv; - y[26] = c[26] * 30.070000 * CWinv; - y[27] = c[27] * 41.029000 * CWinv; - y[28] = c[28] * 42.037000 * CWinv; - y[29] = c[29] * 42.037000 * CWinv; - y[30] = c[30] * 14.007000 * CWinv; - y[31] = c[31] * 15.015000 * CWinv; - y[32] = c[32] * 16.023000 * CWinv; - y[33] = c[33] * 17.031000 * CWinv; - y[34] = c[34] * 29.022000 * CWinv; - y[35] = c[35] * 30.006000 * CWinv; - y[36] = c[36] * 46.005000 * CWinv; - y[37] = c[37] * 44.013000 * CWinv; - y[38] = c[38] * 31.014000 * CWinv; - y[39] = c[39] * 26.018000 * CWinv; - y[40] = c[40] * 27.026000 * CWinv; - y[41] = c[41] * 28.034000 * CWinv; - y[42] = c[42] * 41.033000 * CWinv; - y[43] = c[43] * 43.025000 * CWinv; - y[44] = c[44] * 43.025000 * CWinv; - y[45] = c[45] * 43.025000 * CWinv; - y[46] = c[46] * 42.017000 * CWinv; - y[47] = c[47] * 28.014000 * CWinv; - y[48] = c[48] * 39.950000 * CWinv; - y[49] = c[49] * 43.089000 * CWinv; - y[50] = c[50] * 44.097000 * CWinv; - y[51] = c[51] * 43.045000 * CWinv; - y[52] = c[52] * 44.053000 * CWinv; - y[53] = c[53] * 20.006403 * CWinv; - y[54] = c[54] * 18.998403 * CWinv; - y[55] = c[55] * 37.996806 * CWinv; - y[56] = c[56] * 34.033403 * CWinv; - y[57] = c[57] * 52.023806 * CWinv; - y[58] = c[58] * 70.014209 * CWinv; - y[59] = c[59] * 88.004613 * CWinv; - y[60] = c[60] * 33.025403 * CWinv; - y[61] = c[61] * 51.015806 * CWinv; - y[62] = c[62] * 69.006209 * CWinv; - y[63] = c[63] * 32.017403 * CWinv; - y[64] = c[64] * 50.007806 * CWinv; - y[65] = c[65] * 31.009403 * CWinv; - y[66] = c[66] * 85.005209 * CWinv; - y[67] = c[67] * 66.006806 * CWinv; - y[68] = c[68] * 48.016403 * CWinv; - y[69] = c[69] * 47.008403 * CWinv; - y[70] = c[70] * 43.089000 * CWinv; - y[71] = c[71] * 43.089000 * CWinv; -} - -// get specific heat at constant volume as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVML(const amrex::Real T, amrex::Real cvml[]) -{ - cv_R(cvml, T); - - // convert to chemkin units - for (int id = 0; id < 72; ++id) { - cvml[id] *= 8.31446261815324e+07; - } -} - -// get specific heat at constant pressure as a -// function of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPML(const amrex::Real T, amrex::Real cpml[]) -{ - cp_R(cpml, T); - - // convert to chemkin units - for (int id = 0; id < 72; ++id) { - cpml[id] *= 8.31446261815324e+07; - } -} - -// get internal energy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUML(const amrex::Real T, amrex::Real uml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); - - // convert to chemkin units - for (int id = 0; id < 72; ++id) { - uml[id] *= RT; - } -} - -// get enthalpy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHML(const amrex::Real T, amrex::Real hml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); - - // convert to chemkin units - for (int id = 0; id < 72; ++id) { - hml[id] *= RT; - } -} - -// Returns the standard-state entropies in molar units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSML(const amrex::Real T, amrex::Real sml[]) -{ - speciesEntropy(sml, T); - - // convert to chemkin units - for (int id = 0; id < 72; ++id) { - sml[id] *= 8.31446261815324e+07; - } -} - -// Returns the specific heats at constant volume -// in mass units (Eq. 29) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVMS(const amrex::Real T, amrex::Real cvms[]) -{ - cv_R(cvms, T); - // multiply by R/molecularweight - cvms[0] *= 4.124237409798234e+07; // H2 - cvms[1] *= 8.248474819596468e+07; // H - cvms[2] *= 5.196863940342046e+06; // O - cvms[3] *= 2.598431970171023e+06; // O2 - cvms[4] *= 4.888847308845322e+06; // OH - cvms[5] *= 4.615299815794193e+06; // H2O - cvms[6] *= 2.519076112874398e+06; // HO2 - cvms[7] *= 2.444423654422661e+06; // H2O2 - cvms[8] *= 6.922373339566431e+06; // C - cvms[9] *= 6.386406496776436e+06; // CH - cvms[10] *= 5.927470320206203e+06; // CH2 - cvms[11] *= 5.927470320206203e+06; // CH2(S) - cvms[12] *= 5.530071578419182e+06; // CH3 - cvms[13] *= 5.182610869633635e+06; // CH4 - cvms[14] *= 2.968390795484913e+06; // CO - cvms[15] *= 1.889264154639560e+06; // CO2 - cvms[16] *= 2.865277627042952e+06; // HCO - cvms[17] *= 2.769087663409458e+06; // CH2O - cvms[18] *= 2.679146297013998e+06; // CH2OH - cvms[19] *= 2.679146297013998e+06; // CH3O - cvms[20] *= 2.594863809423020e+06; // CH3OH - cvms[21] *= 3.321798888594982e+06; // C2H - cvms[22] *= 3.193203248388218e+06; // C2H2 - cvms[23] *= 3.074193085170909e+06; // C2H3 - cvms[24] *= 2.963735160103101e+06; // C2H4 - cvms[25] *= 2.860939583701480e+06; // C2H5 - cvms[26] *= 2.765035789209591e+06; // C2H6 - cvms[27] *= 2.026484344769124e+06; // HCCO - cvms[28] *= 1.977891528451897e+06; // CH2CO - cvms[29] *= 1.977891528451897e+06; // HCCOH - cvms[30] *= 5.935933903157878e+06; // N - cvms[31] *= 5.537437641127699e+06; // NH - cvms[32] *= 5.189079834084279e+06; // NH2 - cvms[33] *= 4.881957969674852e+06; // NH3 - cvms[34] *= 2.864882715923520e+06; // NNH - cvms[35] *= 2.770933352713870e+06; // NO - cvms[36] *= 1.807295428356318e+06; // NO2 - cvms[37] *= 1.889092454082485e+06; // N2O - cvms[38] *= 2.680873998243773e+06; // HNO - cvms[39] *= 3.195657859233315e+06; // CN - cvms[40] *= 3.076468074503530e+06; // HCN - cvms[41] *= 2.965849546319912e+06; // H2CN - cvms[42] *= 2.026286797980464e+06; // HCNN - cvms[43] *= 1.932472427229109e+06; // HCNO - cvms[44] *= 1.932472427229109e+06; // HOCN - cvms[45] *= 1.932472427229109e+06; // HNCO - cvms[46] *= 1.978833000488669e+06; // NCO - cvms[47] *= 2.967966951578939e+06; // N2 - cvms[48] *= 2.081217176008320e+06; // AR - cvms[49] *= 1.929602130045543e+06; // C3H7 - cvms[50] *= 1.885493937944359e+06; // C3H8 - cvms[51] *= 1.931574542491170e+06; // CH2CHO - cvms[52] *= 1.887377163451579e+06; // CH3CHO - cvms[53] *= 4.155900763576570e+06; // HF - cvms[54] *= 4.376400767379189e+06; // F - cvms[55] *= 2.188200383689594e+06; // F2 - cvms[56] *= 2.443030036794102e+06; // CH3F - cvms[57] *= 1.598203439027858e+06; // CH2F2 - cvms[58] *= 1.187539312210550e+06; // CHF3 - cvms[59] *= 9.447757756779679e+05; // CF4 - cvms[60] *= 2.517596099316766e+06; // CH2F - cvms[61] *= 1.629781672962759e+06; // CHF2 - cvms[62] *= 1.204886151510556e+06; // CF3 - cvms[63] *= 2.596857270349024e+06; // CHF - cvms[64] *= 1.662632942535293e+06; // CF2 - cvms[65] *= 2.681271411271128e+06; // CF - cvms[66] *= 9.781121260843624e+05; // CF3O - cvms[67] *= 1.259637161823747e+06; // CF2O - cvms[68] *= 1.731587972120351e+06; // CHFO - cvms[69] *= 1.768718369207976e+06; // CFO - cvms[70] *= 1.929602130045543e+06; // iC3H7 - cvms[71] *= 1.929602130045543e+06; // nC3H7 -} - -// Returns the specific heats at constant pressure -// in mass units (Eq. 26) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPMS(const amrex::Real T, amrex::Real cpms[]) -{ - cp_R(cpms, T); - // multiply by R/molecularweight - cpms[0] *= 4.124237409798234e+07; // H2 - cpms[1] *= 8.248474819596468e+07; // H - cpms[2] *= 5.196863940342046e+06; // O - cpms[3] *= 2.598431970171023e+06; // O2 - cpms[4] *= 4.888847308845322e+06; // OH - cpms[5] *= 4.615299815794193e+06; // H2O - cpms[6] *= 2.519076112874398e+06; // HO2 - cpms[7] *= 2.444423654422661e+06; // H2O2 - cpms[8] *= 6.922373339566431e+06; // C - cpms[9] *= 6.386406496776436e+06; // CH - cpms[10] *= 5.927470320206203e+06; // CH2 - cpms[11] *= 5.927470320206203e+06; // CH2(S) - cpms[12] *= 5.530071578419182e+06; // CH3 - cpms[13] *= 5.182610869633635e+06; // CH4 - cpms[14] *= 2.968390795484913e+06; // CO - cpms[15] *= 1.889264154639560e+06; // CO2 - cpms[16] *= 2.865277627042952e+06; // HCO - cpms[17] *= 2.769087663409458e+06; // CH2O - cpms[18] *= 2.679146297013998e+06; // CH2OH - cpms[19] *= 2.679146297013998e+06; // CH3O - cpms[20] *= 2.594863809423020e+06; // CH3OH - cpms[21] *= 3.321798888594982e+06; // C2H - cpms[22] *= 3.193203248388218e+06; // C2H2 - cpms[23] *= 3.074193085170909e+06; // C2H3 - cpms[24] *= 2.963735160103101e+06; // C2H4 - cpms[25] *= 2.860939583701480e+06; // C2H5 - cpms[26] *= 2.765035789209591e+06; // C2H6 - cpms[27] *= 2.026484344769124e+06; // HCCO - cpms[28] *= 1.977891528451897e+06; // CH2CO - cpms[29] *= 1.977891528451897e+06; // HCCOH - cpms[30] *= 5.935933903157878e+06; // N - cpms[31] *= 5.537437641127699e+06; // NH - cpms[32] *= 5.189079834084279e+06; // NH2 - cpms[33] *= 4.881957969674852e+06; // NH3 - cpms[34] *= 2.864882715923520e+06; // NNH - cpms[35] *= 2.770933352713870e+06; // NO - cpms[36] *= 1.807295428356318e+06; // NO2 - cpms[37] *= 1.889092454082485e+06; // N2O - cpms[38] *= 2.680873998243773e+06; // HNO - cpms[39] *= 3.195657859233315e+06; // CN - cpms[40] *= 3.076468074503530e+06; // HCN - cpms[41] *= 2.965849546319912e+06; // H2CN - cpms[42] *= 2.026286797980464e+06; // HCNN - cpms[43] *= 1.932472427229109e+06; // HCNO - cpms[44] *= 1.932472427229109e+06; // HOCN - cpms[45] *= 1.932472427229109e+06; // HNCO - cpms[46] *= 1.978833000488669e+06; // NCO - cpms[47] *= 2.967966951578939e+06; // N2 - cpms[48] *= 2.081217176008320e+06; // AR - cpms[49] *= 1.929602130045543e+06; // C3H7 - cpms[50] *= 1.885493937944359e+06; // C3H8 - cpms[51] *= 1.931574542491170e+06; // CH2CHO - cpms[52] *= 1.887377163451579e+06; // CH3CHO - cpms[53] *= 4.155900763576570e+06; // HF - cpms[54] *= 4.376400767379189e+06; // F - cpms[55] *= 2.188200383689594e+06; // F2 - cpms[56] *= 2.443030036794102e+06; // CH3F - cpms[57] *= 1.598203439027858e+06; // CH2F2 - cpms[58] *= 1.187539312210550e+06; // CHF3 - cpms[59] *= 9.447757756779679e+05; // CF4 - cpms[60] *= 2.517596099316766e+06; // CH2F - cpms[61] *= 1.629781672962759e+06; // CHF2 - cpms[62] *= 1.204886151510556e+06; // CF3 - cpms[63] *= 2.596857270349024e+06; // CHF - cpms[64] *= 1.662632942535293e+06; // CF2 - cpms[65] *= 2.681271411271128e+06; // CF - cpms[66] *= 9.781121260843624e+05; // CF3O - cpms[67] *= 1.259637161823747e+06; // CF2O - cpms[68] *= 1.731587972120351e+06; // CHFO - cpms[69] *= 1.768718369207976e+06; // CFO - cpms[70] *= 1.929602130045543e+06; // iC3H7 - cpms[71] *= 1.929602130045543e+06; // nC3H7 -} - -// Returns internal energy in mass units (Eq 30.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUMS(const amrex::Real T, amrex::Real ums[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesInternalEnergy(ums, T); - - for (int i = 0; i < 72; i++) { - ums[i] *= RT * imw(i); - } -} - -// Returns enthalpy in mass units (Eq 27.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHMS(const amrex::Real T, amrex::Real hms[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesEnthalpy(hms, T); - - for (int i = 0; i < 72; i++) { - hms[i] *= RT * imw(i); - } -} - -// Returns the entropies in mass units (Eq 28.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSMS(const amrex::Real T, amrex::Real sms[]) -{ - speciesEntropy(sms, T); - // multiply by R/molecularweight - sms[0] *= 4.124237409798234e+07; // H2 - sms[1] *= 8.248474819596468e+07; // H - sms[2] *= 5.196863940342046e+06; // O - sms[3] *= 2.598431970171023e+06; // O2 - sms[4] *= 4.888847308845322e+06; // OH - sms[5] *= 4.615299815794193e+06; // H2O - sms[6] *= 2.519076112874398e+06; // HO2 - sms[7] *= 2.444423654422661e+06; // H2O2 - sms[8] *= 6.922373339566431e+06; // C - sms[9] *= 6.386406496776436e+06; // CH - sms[10] *= 5.927470320206203e+06; // CH2 - sms[11] *= 5.927470320206203e+06; // CH2(S) - sms[12] *= 5.530071578419182e+06; // CH3 - sms[13] *= 5.182610869633635e+06; // CH4 - sms[14] *= 2.968390795484913e+06; // CO - sms[15] *= 1.889264154639560e+06; // CO2 - sms[16] *= 2.865277627042952e+06; // HCO - sms[17] *= 2.769087663409458e+06; // CH2O - sms[18] *= 2.679146297013998e+06; // CH2OH - sms[19] *= 2.679146297013998e+06; // CH3O - sms[20] *= 2.594863809423020e+06; // CH3OH - sms[21] *= 3.321798888594982e+06; // C2H - sms[22] *= 3.193203248388218e+06; // C2H2 - sms[23] *= 3.074193085170909e+06; // C2H3 - sms[24] *= 2.963735160103101e+06; // C2H4 - sms[25] *= 2.860939583701480e+06; // C2H5 - sms[26] *= 2.765035789209591e+06; // C2H6 - sms[27] *= 2.026484344769124e+06; // HCCO - sms[28] *= 1.977891528451897e+06; // CH2CO - sms[29] *= 1.977891528451897e+06; // HCCOH - sms[30] *= 5.935933903157878e+06; // N - sms[31] *= 5.537437641127699e+06; // NH - sms[32] *= 5.189079834084279e+06; // NH2 - sms[33] *= 4.881957969674852e+06; // NH3 - sms[34] *= 2.864882715923520e+06; // NNH - sms[35] *= 2.770933352713870e+06; // NO - sms[36] *= 1.807295428356318e+06; // NO2 - sms[37] *= 1.889092454082485e+06; // N2O - sms[38] *= 2.680873998243773e+06; // HNO - sms[39] *= 3.195657859233315e+06; // CN - sms[40] *= 3.076468074503530e+06; // HCN - sms[41] *= 2.965849546319912e+06; // H2CN - sms[42] *= 2.026286797980464e+06; // HCNN - sms[43] *= 1.932472427229109e+06; // HCNO - sms[44] *= 1.932472427229109e+06; // HOCN - sms[45] *= 1.932472427229109e+06; // HNCO - sms[46] *= 1.978833000488669e+06; // NCO - sms[47] *= 2.967966951578939e+06; // N2 - sms[48] *= 2.081217176008320e+06; // AR - sms[49] *= 1.929602130045543e+06; // C3H7 - sms[50] *= 1.885493937944359e+06; // C3H8 - sms[51] *= 1.931574542491170e+06; // CH2CHO - sms[52] *= 1.887377163451579e+06; // CH3CHO - sms[53] *= 4.155900763576570e+06; // HF - sms[54] *= 4.376400767379189e+06; // F - sms[55] *= 2.188200383689594e+06; // F2 - sms[56] *= 2.443030036794102e+06; // CH3F - sms[57] *= 1.598203439027858e+06; // CH2F2 - sms[58] *= 1.187539312210550e+06; // CHF3 - sms[59] *= 9.447757756779679e+05; // CF4 - sms[60] *= 2.517596099316766e+06; // CH2F - sms[61] *= 1.629781672962759e+06; // CHF2 - sms[62] *= 1.204886151510556e+06; // CF3 - sms[63] *= 2.596857270349024e+06; // CHF - sms[64] *= 1.662632942535293e+06; // CF2 - sms[65] *= 2.681271411271128e+06; // CF - sms[66] *= 9.781121260843624e+05; // CF3O - sms[67] *= 1.259637161823747e+06; // CF2O - sms[68] *= 1.731587972120351e+06; // CHFO - sms[69] *= 1.768718369207976e+06; // CFO - sms[70] *= 1.929602130045543e+06; // iC3H7 - sms[71] *= 1.929602130045543e+06; // nC3H7 -} - -// GPU version of productionRate: no more use of thermo namespace vectors -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -comp_qfqr( - amrex::Real* qf, - amrex::Real* qr, - const amrex::Real* sc, - const amrex::Real* /*sc_qss*/, - const amrex::Real T, - const amrex::Real invT, - const amrex::Real logT) -{ - - // reaction 49: CH2 + H (+M) <=> CH3 (+M) - qf[0] = sc[1] * sc[10]; - qr[0] = sc[12]; - - // reaction 51: CH3 + H (+M) <=> CH4 (+M) - qf[1] = sc[1] * sc[12]; - qr[1] = sc[13]; - - // reaction 53: H + HCO (+M) <=> CH2O (+M) - qf[2] = sc[1] * sc[16]; - qr[2] = sc[17]; - - // reaction 55: CH2O + H (+M) <=> CH2OH (+M) - qf[3] = sc[1] * sc[17]; - qr[3] = sc[18]; - - // reaction 56: CH2O + H (+M) <=> CH3O (+M) - qf[4] = sc[1] * sc[17]; - qr[4] = sc[19]; - - // reaction 58: CH2OH + H (+M) <=> CH3OH (+M) - qf[5] = sc[1] * sc[18]; - qr[5] = sc[20]; - - // reaction 62: CH3O + H (+M) <=> CH3OH (+M) - qf[6] = sc[1] * sc[19]; - qr[6] = sc[20]; - - // reaction 69: C2H + H (+M) <=> C2H2 (+M) - qf[7] = sc[1] * sc[21]; - qr[7] = sc[22]; - - // reaction 70: C2H2 + H (+M) <=> C2H3 (+M) - qf[8] = sc[1] * sc[22]; - qr[8] = sc[23]; - - // reaction 71: C2H3 + H (+M) <=> C2H4 (+M) - qf[9] = sc[1] * sc[23]; - qr[9] = sc[24]; - - // reaction 73: C2H4 + H (+M) <=> C2H5 (+M) - qf[10] = sc[1] * sc[24]; - qr[10] = sc[25]; - - // reaction 75: C2H5 + H (+M) <=> C2H6 (+M) - qf[11] = sc[1] * sc[25]; - qr[11] = sc[26]; - - // reaction 82: CO + H2 (+M) <=> CH2O (+M) - qf[12] = sc[0] * sc[14]; - qr[12] = sc[17]; - - // reaction 84: 2 OH (+M) <=> H2O2 (+M) - qf[13] = (sc[4] * sc[4]); - qr[13] = sc[7]; - - // reaction 94: CH3 + OH (+M) <=> CH3OH (+M) - qf[14] = sc[4] * sc[12]; - qr[14] = sc[20]; - - // reaction 130: CH + CO (+M) <=> HCCO (+M) - qf[15] = sc[9] * sc[14]; - qr[15] = sc[27]; - - // reaction 139: CH2 + CO (+M) <=> CH2CO (+M) - qf[16] = sc[10] * sc[14]; - qr[16] = sc[28]; - - // reaction 146: CH2(S) + H2O (+M) <=> CH3OH (+M) - qf[17] = sc[5] * sc[11]; - qr[17] = sc[20]; - - // reaction 157: 2 CH3 (+M) <=> C2H6 (+M) - qf[18] = (sc[12] * sc[12]); - qr[18] = sc[26]; - - // reaction 173: C2H4 (+M) <=> C2H2 + H2 (+M) - qf[19] = sc[24]; - qr[19] = sc[0] * sc[22]; - - // reaction 240: CH + N2 (+M) <=> HCNN (+M) - qf[20] = sc[9] * sc[47]; - qr[20] = sc[42]; - - // reaction 288: CH + H2 (+M) <=> CH3 (+M) - qf[21] = sc[0] * sc[9]; - qr[21] = sc[12]; - - // reaction 303: CH2CO + H (+M) <=> CH2CHO (+M) - qf[22] = sc[1] * sc[28]; - qr[22] = sc[51]; - - // reaction 311: C2H5 + CH3 (+M) <=> C3H8 (+M) - qf[23] = sc[12] * sc[25]; - qr[23] = sc[50]; - - // reaction 317: C2H4 + CH3 (+M) <=> C3H7 (+M) - qf[24] = sc[12] * sc[24]; - qr[24] = sc[49]; - - // reaction 319: C3H7 + H (+M) <=> C3H8 (+M) - qf[25] = sc[1] * sc[49]; - qr[25] = sc[50]; - - // reaction 11: CO + O (+M) <=> CO2 (+M) - qf[26] = sc[2] * sc[14]; - qr[26] = sc[15]; - - // reaction 184: N2O (+M) <=> N2 + O (+M) - qf[27] = sc[37]; - qr[27] = sc[2] * sc[47]; - - // reaction 236: H + HCN (+M) <=> H2CN (+M) - qf[28] = sc[1] * sc[40]; - qr[28] = sc[41]; - - // reaction 346: CH3F (+M) <=> CH2(S) + HF (+M) - qf[29] = sc[56]; - qr[29] = sc[11] * sc[53]; - - // reaction 433: CF2 (+M) <=> CF + F (+M) - qf[30] = sc[64]; - qr[30] = sc[54] * sc[65]; - - // reaction 498: CF3 (+M) <=> CF2 + F (+M) - qf[31] = sc[62]; - qr[31] = sc[54] * sc[64]; - - // reaction 0: 2 O + M <=> O2 + M - qf[32] = (sc[2] * sc[2]); - qr[32] = sc[3]; - - // reaction 1: H + O + M <=> OH + M - qf[33] = sc[1] * sc[2]; - qr[33] = sc[4]; - - // reaction 32: H + O2 + M <=> HO2 + M - qf[34] = sc[1] * sc[3]; - qr[34] = sc[6]; - - // reaction 33: H + O2 + O2 <=> HO2 + O2 - qf[35] = sc[1] * (sc[3] * sc[3]); - qr[35] = sc[3] * sc[6]; - - // reaction 34: H + O2 + H2O <=> HO2 + H2O - qf[36] = sc[1] * sc[3] * sc[5]; - qr[36] = sc[5] * sc[6]; - - // reaction 35: H + O2 + N2 <=> HO2 + N2 - qf[37] = sc[1] * sc[3] * sc[47]; - qr[37] = sc[6] * sc[47]; - - // reaction 36: H + O2 + AR <=> HO2 + AR - qf[38] = sc[1] * sc[3] * sc[48]; - qr[38] = sc[6] * sc[48]; - - // reaction 38: 2 H + M <=> H2 + M - qf[39] = (sc[1] * sc[1]); - qr[39] = sc[0]; - - // reaction 39: 2 H + H2 <=> H2 + H2 - qf[40] = sc[0] * (sc[1] * sc[1]); - qr[40] = (sc[0] * sc[0]); - - // reaction 40: 2 H + H2O <=> H2 + H2O - qf[41] = (sc[1] * sc[1]) * sc[5]; - qr[41] = sc[0] * sc[5]; - - // reaction 41: 2 H + CO2 <=> H2 + CO2 - qf[42] = (sc[1] * sc[1]) * sc[15]; - qr[42] = sc[0] * sc[15]; - - // reaction 42: H + OH + M <=> H2O + M - qf[43] = sc[1] * sc[4]; - qr[43] = sc[5]; - - // reaction 165: HCO + H2O <=> CO + H + H2O - qf[44] = sc[5] * sc[16]; - qr[44] = sc[1] * sc[5] * sc[14]; - - // reaction 166: HCO + M <=> CO + H + M - qf[45] = sc[16]; - qr[45] = sc[1] * sc[14]; - - // reaction 186: NO + O + M <=> NO2 + M - qf[46] = sc[2] * sc[35]; - qr[46] = sc[36]; - - // reaction 204: NNH + M <=> H + N2 + M - qf[47] = sc[34]; - qr[47] = sc[1] * sc[47]; - - // reaction 211: H + NO + M <=> HNO + M - qf[48] = sc[1] * sc[35]; - qr[48] = sc[38]; - - // reaction 226: NCO + M <=> CO + N + M - qf[49] = sc[46]; - qr[49] = sc[14] * sc[30]; - - // reaction 229: HCN + M <=> CN + H + M - qf[50] = sc[40]; - qr[50] = sc[1] * sc[39]; - - // reaction 268: HNCO + M <=> CO + NH + M - qf[51] = sc[45]; - qr[51] = sc[14] * sc[31]; - - // reaction 302: CH3CHO + CH3 => CH4 + CO + CH3 - qf[52] = sc[12] * sc[52]; - qr[52] = 0.0; - - // reaction 332: CO + F + M <=> CFO + M - qf[53] = sc[14] * sc[54]; - qr[53] = sc[69]; - - // reaction 340: HF + M <=> F + H + M - qf[54] = sc[53]; - qr[54] = sc[1] * sc[54]; - - // reaction 349: CHF + HF + M <=> CH2F2 + M - qf[55] = sc[53] * sc[63]; - qr[55] = sc[57]; - - // reaction 352: CHF3 + M <=> CF2 + HF + M - qf[56] = sc[58]; - qr[56] = sc[53] * sc[64]; - - // reaction 353: CF4 + M <=> CF3 + F + M - qf[57] = sc[59]; - qr[57] = sc[54] * sc[62]; - - // reaction 410: CF3O + M <=> CF2O + F + M - qf[58] = sc[66]; - qr[58] = sc[54] * sc[67]; - - // reaction 449: CHFO + M <=> CO + HF + M - qf[59] = sc[68]; - qr[59] = sc[14] * sc[53]; - - // reaction 502: 2 F + M <=> F2 + M - qf[60] = (sc[54] * sc[54]); - qr[60] = sc[55]; - - // reaction 2: H2 + O <=> H + OH - qf[61] = sc[0] * sc[2]; - qr[61] = sc[1] * sc[4]; - - // reaction 3: HO2 + O <=> O2 + OH - qf[62] = sc[2] * sc[6]; - qr[62] = sc[3] * sc[4]; - - // reaction 4: H2O2 + O <=> HO2 + OH - qf[63] = sc[2] * sc[7]; - qr[63] = sc[4] * sc[6]; - - // reaction 5: CH + O <=> CO + H - qf[64] = sc[2] * sc[9]; - qr[64] = sc[1] * sc[14]; - - // reaction 6: CH2 + O <=> H + HCO - qf[65] = sc[2] * sc[10]; - qr[65] = sc[1] * sc[16]; - - // reaction 7: CH2(S) + O <=> CO + H2 - qf[66] = sc[2] * sc[11]; - qr[66] = sc[0] * sc[14]; - - // reaction 8: CH2(S) + O <=> H + HCO - qf[67] = sc[2] * sc[11]; - qr[67] = sc[1] * sc[16]; - - // reaction 9: CH3 + O <=> CH2O + H - qf[68] = sc[2] * sc[12]; - qr[68] = sc[1] * sc[17]; - - // reaction 10: CH4 + O <=> CH3 + OH - qf[69] = sc[2] * sc[13]; - qr[69] = sc[4] * sc[12]; - - // reaction 12: HCO + O <=> CO + OH - qf[70] = sc[2] * sc[16]; - qr[70] = sc[4] * sc[14]; - - // reaction 13: HCO + O <=> CO2 + H - qf[71] = sc[2] * sc[16]; - qr[71] = sc[1] * sc[15]; - - // reaction 14: CH2O + O <=> HCO + OH - qf[72] = sc[2] * sc[17]; - qr[72] = sc[4] * sc[16]; - - // reaction 15: CH2OH + O <=> CH2O + OH - qf[73] = sc[2] * sc[18]; - qr[73] = sc[4] * sc[17]; - - // reaction 16: CH3O + O <=> CH2O + OH - qf[74] = sc[2] * sc[19]; - qr[74] = sc[4] * sc[17]; - - // reaction 17: CH3OH + O <=> CH2OH + OH - qf[75] = sc[2] * sc[20]; - qr[75] = sc[4] * sc[18]; - - // reaction 18: CH3OH + O <=> CH3O + OH - qf[76] = sc[2] * sc[20]; - qr[76] = sc[4] * sc[19]; - - // reaction 19: C2H + O <=> CH + CO - qf[77] = sc[2] * sc[21]; - qr[77] = sc[9] * sc[14]; - - // reaction 20: C2H2 + O <=> H + HCCO - qf[78] = sc[2] * sc[22]; - qr[78] = sc[1] * sc[27]; - - // reaction 21: C2H2 + O <=> C2H + OH - qf[79] = sc[2] * sc[22]; - qr[79] = sc[4] * sc[21]; - - // reaction 22: C2H2 + O <=> CH2 + CO - qf[80] = sc[2] * sc[22]; - qr[80] = sc[10] * sc[14]; - - // reaction 23: C2H3 + O <=> CH2CO + H - qf[81] = sc[2] * sc[23]; - qr[81] = sc[1] * sc[28]; - - // reaction 24: C2H4 + O <=> CH3 + HCO - qf[82] = sc[2] * sc[24]; - qr[82] = sc[12] * sc[16]; - - // reaction 25: C2H5 + O <=> CH2O + CH3 - qf[83] = sc[2] * sc[25]; - qr[83] = sc[12] * sc[17]; - - // reaction 26: C2H6 + O <=> C2H5 + OH - qf[84] = sc[2] * sc[26]; - qr[84] = sc[4] * sc[25]; - - // reaction 27: HCCO + O <=> 2 CO + H - qf[85] = sc[2] * sc[27]; - qr[85] = sc[1] * (sc[14] * sc[14]); - - // reaction 28: CH2CO + O <=> HCCO + OH - qf[86] = sc[2] * sc[28]; - qr[86] = sc[4] * sc[27]; - - // reaction 29: CH2CO + O <=> CH2 + CO2 - qf[87] = sc[2] * sc[28]; - qr[87] = sc[10] * sc[15]; - - // reaction 30: CO + O2 <=> CO2 + O - qf[88] = sc[3] * sc[14]; - qr[88] = sc[2] * sc[15]; - - // reaction 31: CH2O + O2 <=> HCO + HO2 - qf[89] = sc[3] * sc[17]; - qr[89] = sc[6] * sc[16]; - - // reaction 37: H + O2 <=> O + OH - qf[90] = sc[1] * sc[3]; - qr[90] = sc[2] * sc[4]; - - // reaction 43: H + HO2 <=> H2O + O - qf[91] = sc[1] * sc[6]; - qr[91] = sc[2] * sc[5]; - - // reaction 44: H + HO2 <=> H2 + O2 - qf[92] = sc[1] * sc[6]; - qr[92] = sc[0] * sc[3]; - - // reaction 45: H + HO2 <=> 2 OH - qf[93] = sc[1] * sc[6]; - qr[93] = (sc[4] * sc[4]); - - // reaction 46: H + H2O2 <=> H2 + HO2 - qf[94] = sc[1] * sc[7]; - qr[94] = sc[0] * sc[6]; - - // reaction 47: H + H2O2 <=> H2O + OH - qf[95] = sc[1] * sc[7]; - qr[95] = sc[4] * sc[5]; - - // reaction 48: CH + H <=> C + H2 - qf[96] = sc[1] * sc[9]; - qr[96] = sc[0] * sc[8]; - - // reaction 50: CH2(S) + H <=> CH + H2 - qf[97] = sc[1] * sc[11]; - qr[97] = sc[0] * sc[9]; - - // reaction 52: CH4 + H <=> CH3 + H2 - qf[98] = sc[1] * sc[13]; - qr[98] = sc[0] * sc[12]; - - // reaction 54: H + HCO <=> CO + H2 - qf[99] = sc[1] * sc[16]; - qr[99] = sc[0] * sc[14]; - - // reaction 57: CH2O + H <=> H2 + HCO - qf[100] = sc[1] * sc[17]; - qr[100] = sc[0] * sc[16]; - - // reaction 59: CH2OH + H <=> CH2O + H2 - qf[101] = sc[1] * sc[18]; - qr[101] = sc[0] * sc[17]; - - // reaction 60: CH2OH + H <=> CH3 + OH - qf[102] = sc[1] * sc[18]; - qr[102] = sc[4] * sc[12]; - - // reaction 61: CH2OH + H <=> CH2(S) + H2O - qf[103] = sc[1] * sc[18]; - qr[103] = sc[5] * sc[11]; - - // reaction 63: CH3O + H <=> CH2OH + H - qf[104] = sc[1] * sc[19]; - qr[104] = sc[1] * sc[18]; - - // reaction 64: CH3O + H <=> CH2O + H2 - qf[105] = sc[1] * sc[19]; - qr[105] = sc[0] * sc[17]; - - // reaction 65: CH3O + H <=> CH3 + OH - qf[106] = sc[1] * sc[19]; - qr[106] = sc[4] * sc[12]; - - // reaction 66: CH3O + H <=> CH2(S) + H2O - qf[107] = sc[1] * sc[19]; - qr[107] = sc[5] * sc[11]; - - // reaction 67: CH3OH + H <=> CH2OH + H2 - qf[108] = sc[1] * sc[20]; - qr[108] = sc[0] * sc[18]; - - // reaction 68: CH3OH + H <=> CH3O + H2 - qf[109] = sc[1] * sc[20]; - qr[109] = sc[0] * sc[19]; - - // reaction 72: C2H3 + H <=> C2H2 + H2 - qf[110] = sc[1] * sc[23]; - qr[110] = sc[0] * sc[22]; - - // reaction 74: C2H4 + H <=> C2H3 + H2 - qf[111] = sc[1] * sc[24]; - qr[111] = sc[0] * sc[23]; - - // reaction 76: C2H5 + H <=> C2H4 + H2 - qf[112] = sc[1] * sc[25]; - qr[112] = sc[0] * sc[24]; - - // reaction 77: C2H6 + H <=> C2H5 + H2 - qf[113] = sc[1] * sc[26]; - qr[113] = sc[0] * sc[25]; - - // reaction 78: H + HCCO <=> CH2(S) + CO - qf[114] = sc[1] * sc[27]; - qr[114] = sc[11] * sc[14]; - - // reaction 79: CH2CO + H <=> H2 + HCCO - qf[115] = sc[1] * sc[28]; - qr[115] = sc[0] * sc[27]; - - // reaction 80: CH2CO + H <=> CH3 + CO - qf[116] = sc[1] * sc[28]; - qr[116] = sc[12] * sc[14]; - - // reaction 81: H + HCCOH <=> CH2CO + H - qf[117] = sc[1] * sc[29]; - qr[117] = sc[1] * sc[28]; - - // reaction 83: H2 + OH <=> H + H2O - qf[118] = sc[0] * sc[4]; - qr[118] = sc[1] * sc[5]; - - // reaction 85: 2 OH <=> H2O + O - qf[119] = (sc[4] * sc[4]); - qr[119] = sc[2] * sc[5]; - - // reaction 86: HO2 + OH <=> H2O + O2 - qf[120] = sc[4] * sc[6]; - qr[120] = sc[3] * sc[5]; - - // reaction 87: H2O2 + OH <=> H2O + HO2 - qf[121] = sc[4] * sc[7]; - qr[121] = sc[5] * sc[6]; - - // reaction 88: H2O2 + OH <=> H2O + HO2 - qf[122] = sc[4] * sc[7]; - qr[122] = sc[5] * sc[6]; - - // reaction 89: C + OH <=> CO + H - qf[123] = sc[4] * sc[8]; - qr[123] = sc[1] * sc[14]; - - // reaction 90: CH + OH <=> H + HCO - qf[124] = sc[4] * sc[9]; - qr[124] = sc[1] * sc[16]; - - // reaction 91: CH2 + OH <=> CH2O + H - qf[125] = sc[4] * sc[10]; - qr[125] = sc[1] * sc[17]; - - // reaction 92: CH2 + OH <=> CH + H2O - qf[126] = sc[4] * sc[10]; - qr[126] = sc[5] * sc[9]; - - // reaction 93: CH2(S) + OH <=> CH2O + H - qf[127] = sc[4] * sc[11]; - qr[127] = sc[1] * sc[17]; - - // reaction 95: CH3 + OH <=> CH2 + H2O - qf[128] = sc[4] * sc[12]; - qr[128] = sc[5] * sc[10]; - - // reaction 96: CH3 + OH <=> CH2(S) + H2O - qf[129] = sc[4] * sc[12]; - qr[129] = sc[5] * sc[11]; - - // reaction 97: CH4 + OH <=> CH3 + H2O - qf[130] = sc[4] * sc[13]; - qr[130] = sc[5] * sc[12]; - - // reaction 98: CO + OH <=> CO2 + H - qf[131] = sc[4] * sc[14]; - qr[131] = sc[1] * sc[15]; - - // reaction 99: HCO + OH <=> CO + H2O - qf[132] = sc[4] * sc[16]; - qr[132] = sc[5] * sc[14]; - - // reaction 100: CH2O + OH <=> H2O + HCO - qf[133] = sc[4] * sc[17]; - qr[133] = sc[5] * sc[16]; - - // reaction 101: CH2OH + OH <=> CH2O + H2O - qf[134] = sc[4] * sc[18]; - qr[134] = sc[5] * sc[17]; - - // reaction 102: CH3O + OH <=> CH2O + H2O - qf[135] = sc[4] * sc[19]; - qr[135] = sc[5] * sc[17]; - - // reaction 103: CH3OH + OH <=> CH2OH + H2O - qf[136] = sc[4] * sc[20]; - qr[136] = sc[5] * sc[18]; - - // reaction 104: CH3OH + OH <=> CH3O + H2O - qf[137] = sc[4] * sc[20]; - qr[137] = sc[5] * sc[19]; - - // reaction 105: C2H + OH <=> H + HCCO - qf[138] = sc[4] * sc[21]; - qr[138] = sc[1] * sc[27]; - - // reaction 106: C2H2 + OH <=> CH2CO + H - qf[139] = sc[4] * sc[22]; - qr[139] = sc[1] * sc[28]; - - // reaction 107: C2H2 + OH <=> H + HCCOH - qf[140] = sc[4] * sc[22]; - qr[140] = sc[1] * sc[29]; - - // reaction 108: C2H2 + OH <=> C2H + H2O - qf[141] = sc[4] * sc[22]; - qr[141] = sc[5] * sc[21]; - - // reaction 109: C2H2 + OH <=> CH3 + CO - qf[142] = sc[4] * sc[22]; - qr[142] = sc[12] * sc[14]; - - // reaction 110: C2H3 + OH <=> C2H2 + H2O - qf[143] = sc[4] * sc[23]; - qr[143] = sc[5] * sc[22]; - - // reaction 111: C2H4 + OH <=> C2H3 + H2O - qf[144] = sc[4] * sc[24]; - qr[144] = sc[5] * sc[23]; - - // reaction 112: C2H6 + OH <=> C2H5 + H2O - qf[145] = sc[4] * sc[26]; - qr[145] = sc[5] * sc[25]; - - // reaction 113: CH2CO + OH <=> H2O + HCCO - qf[146] = sc[4] * sc[28]; - qr[146] = sc[5] * sc[27]; - - // reaction 114: 2 HO2 <=> H2O2 + O2 - qf[147] = (sc[6] * sc[6]); - qr[147] = sc[3] * sc[7]; - - // reaction 115: 2 HO2 <=> H2O2 + O2 - qf[148] = (sc[6] * sc[6]); - qr[148] = sc[3] * sc[7]; - - // reaction 116: CH2 + HO2 <=> CH2O + OH - qf[149] = sc[6] * sc[10]; - qr[149] = sc[4] * sc[17]; - - // reaction 117: CH3 + HO2 <=> CH4 + O2 - qf[150] = sc[6] * sc[12]; - qr[150] = sc[3] * sc[13]; - - // reaction 118: CH3 + HO2 <=> CH3O + OH - qf[151] = sc[6] * sc[12]; - qr[151] = sc[4] * sc[19]; - - // reaction 119: CO + HO2 <=> CO2 + OH - qf[152] = sc[6] * sc[14]; - qr[152] = sc[4] * sc[15]; - - // reaction 120: CH2O + HO2 <=> H2O2 + HCO - qf[153] = sc[6] * sc[17]; - qr[153] = sc[7] * sc[16]; - - // reaction 121: C + O2 <=> CO + O - qf[154] = sc[3] * sc[8]; - qr[154] = sc[2] * sc[14]; - - // reaction 122: C + CH2 <=> C2H + H - qf[155] = sc[8] * sc[10]; - qr[155] = sc[1] * sc[21]; - - // reaction 123: C + CH3 <=> C2H2 + H - qf[156] = sc[8] * sc[12]; - qr[156] = sc[1] * sc[22]; - - // reaction 124: CH + O2 <=> HCO + O - qf[157] = sc[3] * sc[9]; - qr[157] = sc[2] * sc[16]; - - // reaction 125: CH + H2 <=> CH2 + H - qf[158] = sc[0] * sc[9]; - qr[158] = sc[1] * sc[10]; - - // reaction 126: CH + H2O <=> CH2O + H - qf[159] = sc[5] * sc[9]; - qr[159] = sc[1] * sc[17]; - - // reaction 127: CH + CH2 <=> C2H2 + H - qf[160] = sc[9] * sc[10]; - qr[160] = sc[1] * sc[22]; - - // reaction 128: CH + CH3 <=> C2H3 + H - qf[161] = sc[9] * sc[12]; - qr[161] = sc[1] * sc[23]; - - // reaction 129: CH + CH4 <=> C2H4 + H - qf[162] = sc[9] * sc[13]; - qr[162] = sc[1] * sc[24]; - - // reaction 131: CH + CO2 <=> CO + HCO - qf[163] = sc[9] * sc[15]; - qr[163] = sc[14] * sc[16]; - - // reaction 132: CH + CH2O <=> CH2CO + H - qf[164] = sc[9] * sc[17]; - qr[164] = sc[1] * sc[28]; - - // reaction 133: CH + HCCO <=> C2H2 + CO - qf[165] = sc[9] * sc[27]; - qr[165] = sc[14] * sc[22]; - - // reaction 134: CH2 + O2 => CO + H + OH - qf[166] = sc[3] * sc[10]; - qr[166] = 0.0; - - // reaction 135: CH2 + H2 <=> CH3 + H - qf[167] = sc[0] * sc[10]; - qr[167] = sc[1] * sc[12]; - - // reaction 136: 2 CH2 <=> C2H2 + H2 - qf[168] = (sc[10] * sc[10]); - qr[168] = sc[0] * sc[22]; - - // reaction 137: CH2 + CH3 <=> C2H4 + H - qf[169] = sc[10] * sc[12]; - qr[169] = sc[1] * sc[24]; - - // reaction 138: CH2 + CH4 <=> 2 CH3 - qf[170] = sc[10] * sc[13]; - qr[170] = (sc[12] * sc[12]); - - // reaction 140: CH2 + HCCO <=> C2H3 + CO - qf[171] = sc[10] * sc[27]; - qr[171] = sc[14] * sc[23]; - - // reaction 141: CH2(S) + N2 <=> CH2 + N2 - qf[172] = sc[11] * sc[47]; - qr[172] = sc[10] * sc[47]; - - // reaction 142: AR + CH2(S) <=> AR + CH2 - qf[173] = sc[11] * sc[48]; - qr[173] = sc[10] * sc[48]; - - // reaction 143: CH2(S) + O2 <=> CO + H + OH - qf[174] = sc[3] * sc[11]; - qr[174] = sc[1] * sc[4] * sc[14]; - - // reaction 144: CH2(S) + O2 <=> CO + H2O - qf[175] = sc[3] * sc[11]; - qr[175] = sc[5] * sc[14]; - - // reaction 145: CH2(S) + H2 <=> CH3 + H - qf[176] = sc[0] * sc[11]; - qr[176] = sc[1] * sc[12]; - - // reaction 147: CH2(S) + H2O <=> CH2 + H2O - qf[177] = sc[5] * sc[11]; - qr[177] = sc[5] * sc[10]; - - // reaction 148: CH2(S) + CH3 <=> C2H4 + H - qf[178] = sc[11] * sc[12]; - qr[178] = sc[1] * sc[24]; - - // reaction 149: CH2(S) + CH4 <=> 2 CH3 - qf[179] = sc[11] * sc[13]; - qr[179] = (sc[12] * sc[12]); - - // reaction 150: CH2(S) + CO <=> CH2 + CO - qf[180] = sc[11] * sc[14]; - qr[180] = sc[10] * sc[14]; - - // reaction 151: CH2(S) + CO2 <=> CH2 + CO2 - qf[181] = sc[11] * sc[15]; - qr[181] = sc[10] * sc[15]; - - // reaction 152: CH2(S) + CO2 <=> CH2O + CO - qf[182] = sc[11] * sc[15]; - qr[182] = sc[14] * sc[17]; - - // reaction 153: C2H6 + CH2(S) <=> C2H5 + CH3 - qf[183] = sc[11] * sc[26]; - qr[183] = sc[12] * sc[25]; - - // reaction 154: CH3 + O2 <=> CH3O + O - qf[184] = sc[3] * sc[12]; - qr[184] = sc[2] * sc[19]; - - // reaction 155: CH3 + O2 <=> CH2O + OH - qf[185] = sc[3] * sc[12]; - qr[185] = sc[4] * sc[17]; - - // reaction 156: CH3 + H2O2 <=> CH4 + HO2 - qf[186] = sc[7] * sc[12]; - qr[186] = sc[6] * sc[13]; - - // reaction 158: 2 CH3 <=> C2H5 + H - qf[187] = (sc[12] * sc[12]); - qr[187] = sc[1] * sc[25]; - - // reaction 159: CH3 + HCO <=> CH4 + CO - qf[188] = sc[12] * sc[16]; - qr[188] = sc[13] * sc[14]; - - // reaction 160: CH2O + CH3 <=> CH4 + HCO - qf[189] = sc[12] * sc[17]; - qr[189] = sc[13] * sc[16]; - - // reaction 161: CH3 + CH3OH <=> CH2OH + CH4 - qf[190] = sc[12] * sc[20]; - qr[190] = sc[13] * sc[18]; - - // reaction 162: CH3 + CH3OH <=> CH3O + CH4 - qf[191] = sc[12] * sc[20]; - qr[191] = sc[13] * sc[19]; - - // reaction 163: C2H4 + CH3 <=> C2H3 + CH4 - qf[192] = sc[12] * sc[24]; - qr[192] = sc[13] * sc[23]; - - // reaction 164: C2H6 + CH3 <=> C2H5 + CH4 - qf[193] = sc[12] * sc[26]; - qr[193] = sc[13] * sc[25]; - - // reaction 167: HCO + O2 <=> CO + HO2 - qf[194] = sc[3] * sc[16]; - qr[194] = sc[6] * sc[14]; - - // reaction 168: CH2OH + O2 <=> CH2O + HO2 - qf[195] = sc[3] * sc[18]; - qr[195] = sc[6] * sc[17]; - - // reaction 169: CH3O + O2 <=> CH2O + HO2 - qf[196] = sc[3] * sc[19]; - qr[196] = sc[6] * sc[17]; - - // reaction 170: C2H + O2 <=> CO + HCO - qf[197] = sc[3] * sc[21]; - qr[197] = sc[14] * sc[16]; - - // reaction 171: C2H + H2 <=> C2H2 + H - qf[198] = sc[0] * sc[21]; - qr[198] = sc[1] * sc[22]; - - // reaction 172: C2H3 + O2 <=> CH2O + HCO - qf[199] = sc[3] * sc[23]; - qr[199] = sc[16] * sc[17]; - - // reaction 174: C2H5 + O2 <=> C2H4 + HO2 - qf[200] = sc[3] * sc[25]; - qr[200] = sc[6] * sc[24]; - - // reaction 175: HCCO + O2 <=> 2 CO + OH - qf[201] = sc[3] * sc[27]; - qr[201] = sc[4] * (sc[14] * sc[14]); - - // reaction 176: 2 HCCO <=> C2H2 + 2 CO - qf[202] = (sc[27] * sc[27]); - qr[202] = (sc[14] * sc[14]) * sc[22]; - - // reaction 177: N + NO <=> N2 + O - qf[203] = sc[30] * sc[35]; - qr[203] = sc[2] * sc[47]; - - // reaction 178: N + O2 <=> NO + O - qf[204] = sc[3] * sc[30]; - qr[204] = sc[2] * sc[35]; - - // reaction 179: N + OH <=> H + NO - qf[205] = sc[4] * sc[30]; - qr[205] = sc[1] * sc[35]; - - // reaction 180: N2O + O <=> N2 + O2 - qf[206] = sc[2] * sc[37]; - qr[206] = sc[3] * sc[47]; - - // reaction 181: N2O + O <=> 2 NO - qf[207] = sc[2] * sc[37]; - qr[207] = (sc[35] * sc[35]); - - // reaction 182: H + N2O <=> N2 + OH - qf[208] = sc[1] * sc[37]; - qr[208] = sc[4] * sc[47]; - - // reaction 183: N2O + OH <=> HO2 + N2 - qf[209] = sc[4] * sc[37]; - qr[209] = sc[6] * sc[47]; - - // reaction 185: HO2 + NO <=> NO2 + OH - qf[210] = sc[6] * sc[35]; - qr[210] = sc[4] * sc[36]; - - // reaction 187: NO2 + O <=> NO + O2 - qf[211] = sc[2] * sc[36]; - qr[211] = sc[3] * sc[35]; - - // reaction 188: H + NO2 <=> NO + OH - qf[212] = sc[1] * sc[36]; - qr[212] = sc[4] * sc[35]; - - // reaction 189: NH + O <=> H + NO - qf[213] = sc[2] * sc[31]; - qr[213] = sc[1] * sc[35]; - - // reaction 190: H + NH <=> H2 + N - qf[214] = sc[1] * sc[31]; - qr[214] = sc[0] * sc[30]; - - // reaction 191: NH + OH <=> H + HNO - qf[215] = sc[4] * sc[31]; - qr[215] = sc[1] * sc[38]; - - // reaction 192: NH + OH <=> H2O + N - qf[216] = sc[4] * sc[31]; - qr[216] = sc[5] * sc[30]; - - // reaction 193: NH + O2 <=> HNO + O - qf[217] = sc[3] * sc[31]; - qr[217] = sc[2] * sc[38]; - - // reaction 194: NH + O2 <=> NO + OH - qf[218] = sc[3] * sc[31]; - qr[218] = sc[4] * sc[35]; - - // reaction 195: N + NH <=> H + N2 - qf[219] = sc[30] * sc[31]; - qr[219] = sc[1] * sc[47]; - - // reaction 196: H2O + NH <=> H2 + HNO - qf[220] = sc[5] * sc[31]; - qr[220] = sc[0] * sc[38]; - - // reaction 197: NH + NO <=> N2 + OH - qf[221] = sc[31] * sc[35]; - qr[221] = sc[4] * sc[47]; - - // reaction 198: NH + NO <=> H + N2O - qf[222] = sc[31] * sc[35]; - qr[222] = sc[1] * sc[37]; - - // reaction 199: NH2 + O <=> NH + OH - qf[223] = sc[2] * sc[32]; - qr[223] = sc[4] * sc[31]; - - // reaction 200: NH2 + O <=> H + HNO - qf[224] = sc[2] * sc[32]; - qr[224] = sc[1] * sc[38]; - - // reaction 201: H + NH2 <=> H2 + NH - qf[225] = sc[1] * sc[32]; - qr[225] = sc[0] * sc[31]; - - // reaction 202: NH2 + OH <=> H2O + NH - qf[226] = sc[4] * sc[32]; - qr[226] = sc[5] * sc[31]; - - // reaction 203: NNH <=> H + N2 - qf[227] = sc[34]; - qr[227] = sc[1] * sc[47]; - - // reaction 205: NNH + O2 <=> HO2 + N2 - qf[228] = sc[3] * sc[34]; - qr[228] = sc[6] * sc[47]; - - // reaction 206: NNH + O <=> N2 + OH - qf[229] = sc[2] * sc[34]; - qr[229] = sc[4] * sc[47]; - - // reaction 207: NNH + O <=> NH + NO - qf[230] = sc[2] * sc[34]; - qr[230] = sc[31] * sc[35]; - - // reaction 208: H + NNH <=> H2 + N2 - qf[231] = sc[1] * sc[34]; - qr[231] = sc[0] * sc[47]; - - // reaction 209: NNH + OH <=> H2O + N2 - qf[232] = sc[4] * sc[34]; - qr[232] = sc[5] * sc[47]; - - // reaction 210: CH3 + NNH <=> CH4 + N2 - qf[233] = sc[12] * sc[34]; - qr[233] = sc[13] * sc[47]; - - // reaction 212: HNO + O <=> NO + OH - qf[234] = sc[2] * sc[38]; - qr[234] = sc[4] * sc[35]; - - // reaction 213: H + HNO <=> H2 + NO - qf[235] = sc[1] * sc[38]; - qr[235] = sc[0] * sc[35]; - - // reaction 214: HNO + OH <=> H2O + NO - qf[236] = sc[4] * sc[38]; - qr[236] = sc[5] * sc[35]; - - // reaction 215: HNO + O2 <=> HO2 + NO - qf[237] = sc[3] * sc[38]; - qr[237] = sc[6] * sc[35]; - - // reaction 216: CN + O <=> CO + N - qf[238] = sc[2] * sc[39]; - qr[238] = sc[14] * sc[30]; - - // reaction 217: CN + OH <=> H + NCO - qf[239] = sc[4] * sc[39]; - qr[239] = sc[1] * sc[46]; - - // reaction 218: CN + H2O <=> HCN + OH - qf[240] = sc[5] * sc[39]; - qr[240] = sc[4] * sc[40]; - - // reaction 219: CN + O2 <=> NCO + O - qf[241] = sc[3] * sc[39]; - qr[241] = sc[2] * sc[46]; - - // reaction 220: CN + H2 <=> H + HCN - qf[242] = sc[0] * sc[39]; - qr[242] = sc[1] * sc[40]; - - // reaction 221: NCO + O <=> CO + NO - qf[243] = sc[2] * sc[46]; - qr[243] = sc[14] * sc[35]; - - // reaction 222: H + NCO <=> CO + NH - qf[244] = sc[1] * sc[46]; - qr[244] = sc[14] * sc[31]; - - // reaction 223: NCO + OH <=> CO + H + NO - qf[245] = sc[4] * sc[46]; - qr[245] = sc[1] * sc[14] * sc[35]; - - // reaction 224: N + NCO <=> CO + N2 - qf[246] = sc[30] * sc[46]; - qr[246] = sc[14] * sc[47]; - - // reaction 225: NCO + O2 <=> CO2 + NO - qf[247] = sc[3] * sc[46]; - qr[247] = sc[15] * sc[35]; - - // reaction 227: NCO + NO <=> CO + N2O - qf[248] = sc[35] * sc[46]; - qr[248] = sc[14] * sc[37]; - - // reaction 228: NCO + NO <=> CO2 + N2 - qf[249] = sc[35] * sc[46]; - qr[249] = sc[15] * sc[47]; - - // reaction 230: HCN + O <=> H + NCO - qf[250] = sc[2] * sc[40]; - qr[250] = sc[1] * sc[46]; - - // reaction 231: HCN + O <=> CO + NH - qf[251] = sc[2] * sc[40]; - qr[251] = sc[14] * sc[31]; - - // reaction 232: HCN + O <=> CN + OH - qf[252] = sc[2] * sc[40]; - qr[252] = sc[4] * sc[39]; - - // reaction 233: HCN + OH <=> H + HOCN - qf[253] = sc[4] * sc[40]; - qr[253] = sc[1] * sc[44]; - - // reaction 234: HCN + OH <=> H + HNCO - qf[254] = sc[4] * sc[40]; - qr[254] = sc[1] * sc[45]; - - // reaction 235: HCN + OH <=> CO + NH2 - qf[255] = sc[4] * sc[40]; - qr[255] = sc[14] * sc[32]; - - // reaction 237: H2CN + N <=> CH2 + N2 - qf[256] = sc[30] * sc[41]; - qr[256] = sc[10] * sc[47]; - - // reaction 238: C + N2 <=> CN + N - qf[257] = sc[8] * sc[47]; - qr[257] = sc[30] * sc[39]; - - // reaction 239: CH + N2 <=> HCN + N - qf[258] = sc[9] * sc[47]; - qr[258] = sc[30] * sc[40]; - - // reaction 241: CH2 + N2 <=> HCN + NH - qf[259] = sc[10] * sc[47]; - qr[259] = sc[31] * sc[40]; - - // reaction 242: CH2(S) + N2 <=> HCN + NH - qf[260] = sc[11] * sc[47]; - qr[260] = sc[31] * sc[40]; - - // reaction 243: C + NO <=> CN + O - qf[261] = sc[8] * sc[35]; - qr[261] = sc[2] * sc[39]; - - // reaction 244: C + NO <=> CO + N - qf[262] = sc[8] * sc[35]; - qr[262] = sc[14] * sc[30]; - - // reaction 245: CH + NO <=> HCN + O - qf[263] = sc[9] * sc[35]; - qr[263] = sc[2] * sc[40]; - - // reaction 246: CH + NO <=> H + NCO - qf[264] = sc[9] * sc[35]; - qr[264] = sc[1] * sc[46]; - - // reaction 247: CH + NO <=> HCO + N - qf[265] = sc[9] * sc[35]; - qr[265] = sc[16] * sc[30]; - - // reaction 248: CH2 + NO <=> H + HNCO - qf[266] = sc[10] * sc[35]; - qr[266] = sc[1] * sc[45]; - - // reaction 249: CH2 + NO <=> HCN + OH - qf[267] = sc[10] * sc[35]; - qr[267] = sc[4] * sc[40]; - - // reaction 250: CH2 + NO <=> H + HCNO - qf[268] = sc[10] * sc[35]; - qr[268] = sc[1] * sc[43]; - - // reaction 251: CH2(S) + NO <=> H + HNCO - qf[269] = sc[11] * sc[35]; - qr[269] = sc[1] * sc[45]; - - // reaction 252: CH2(S) + NO <=> HCN + OH - qf[270] = sc[11] * sc[35]; - qr[270] = sc[4] * sc[40]; - - // reaction 253: CH2(S) + NO <=> H + HCNO - qf[271] = sc[11] * sc[35]; - qr[271] = sc[1] * sc[43]; - - // reaction 254: CH3 + NO <=> H2O + HCN - qf[272] = sc[12] * sc[35]; - qr[272] = sc[5] * sc[40]; - - // reaction 255: CH3 + NO <=> H2CN + OH - qf[273] = sc[12] * sc[35]; - qr[273] = sc[4] * sc[41]; - - // reaction 256: HCNN + O <=> CO + H + N2 - qf[274] = sc[2] * sc[42]; - qr[274] = sc[1] * sc[14] * sc[47]; - - // reaction 257: HCNN + O <=> HCN + NO - qf[275] = sc[2] * sc[42]; - qr[275] = sc[35] * sc[40]; - - // reaction 258: HCNN + O2 <=> HCO + N2 + O - qf[276] = sc[3] * sc[42]; - qr[276] = sc[2] * sc[16] * sc[47]; - - // reaction 259: HCNN + OH <=> H + HCO + N2 - qf[277] = sc[4] * sc[42]; - qr[277] = sc[1] * sc[16] * sc[47]; - - // reaction 260: H + HCNN <=> CH2 + N2 - qf[278] = sc[1] * sc[42]; - qr[278] = sc[10] * sc[47]; - - // reaction 261: HNCO + O <=> CO2 + NH - qf[279] = sc[2] * sc[45]; - qr[279] = sc[15] * sc[31]; - - // reaction 262: HNCO + O <=> CO + HNO - qf[280] = sc[2] * sc[45]; - qr[280] = sc[14] * sc[38]; - - // reaction 263: HNCO + O <=> NCO + OH - qf[281] = sc[2] * sc[45]; - qr[281] = sc[4] * sc[46]; - - // reaction 264: H + HNCO <=> CO + NH2 - qf[282] = sc[1] * sc[45]; - qr[282] = sc[14] * sc[32]; - - // reaction 265: H + HNCO <=> H2 + NCO - qf[283] = sc[1] * sc[45]; - qr[283] = sc[0] * sc[46]; - - // reaction 266: HNCO + OH <=> H2O + NCO - qf[284] = sc[4] * sc[45]; - qr[284] = sc[5] * sc[46]; - - // reaction 267: HNCO + OH <=> CO2 + NH2 - qf[285] = sc[4] * sc[45]; - qr[285] = sc[15] * sc[32]; - - // reaction 269: H + HCNO <=> H + HNCO - qf[286] = sc[1] * sc[43]; - qr[286] = sc[1] * sc[45]; - - // reaction 270: H + HCNO <=> HCN + OH - qf[287] = sc[1] * sc[43]; - qr[287] = sc[4] * sc[40]; - - // reaction 271: H + HCNO <=> CO + NH2 - qf[288] = sc[1] * sc[43]; - qr[288] = sc[14] * sc[32]; - - // reaction 272: H + HOCN <=> H + HNCO - qf[289] = sc[1] * sc[44]; - qr[289] = sc[1] * sc[45]; - - // reaction 273: HCCO + NO <=> CO + HCNO - qf[290] = sc[27] * sc[35]; - qr[290] = sc[14] * sc[43]; - - // reaction 274: CH3 + N <=> H + H2CN - qf[291] = sc[12] * sc[30]; - qr[291] = sc[1] * sc[41]; - - // reaction 275: CH3 + N <=> H2 + HCN - qf[292] = sc[12] * sc[30]; - qr[292] = sc[0] * sc[40]; - - // reaction 276: H + NH3 <=> H2 + NH2 - qf[293] = sc[1] * sc[33]; - qr[293] = sc[0] * sc[32]; - - // reaction 277: NH3 + OH <=> H2O + NH2 - qf[294] = sc[4] * sc[33]; - qr[294] = sc[5] * sc[32]; - - // reaction 278: NH3 + O <=> NH2 + OH - qf[295] = sc[2] * sc[33]; - qr[295] = sc[4] * sc[32]; - - // reaction 279: CO2 + NH <=> CO + HNO - qf[296] = sc[15] * sc[31]; - qr[296] = sc[14] * sc[38]; - - // reaction 280: CN + NO2 <=> NCO + NO - qf[297] = sc[36] * sc[39]; - qr[297] = sc[35] * sc[46]; - - // reaction 281: NCO + NO2 <=> CO2 + N2O - qf[298] = sc[36] * sc[46]; - qr[298] = sc[15] * sc[37]; - - // reaction 282: CO2 + N <=> CO + NO - qf[299] = sc[15] * sc[30]; - qr[299] = sc[14] * sc[35]; - - // reaction 283: CH3 + O => CO + H + H2 - qf[300] = sc[2] * sc[12]; - qr[300] = 0.0; - - // reaction 284: C2H4 + O <=> CH2CHO + H - qf[301] = sc[2] * sc[24]; - qr[301] = sc[1] * sc[51]; - - // reaction 285: C2H5 + O <=> CH3CHO + H - qf[302] = sc[2] * sc[25]; - qr[302] = sc[1] * sc[52]; - - // reaction 286: HO2 + OH <=> H2O + O2 - qf[303] = sc[4] * sc[6]; - qr[303] = sc[3] * sc[5]; - - // reaction 287: CH3 + OH => CH2O + H2 - qf[304] = sc[4] * sc[12]; - qr[304] = 0.0; - - // reaction 289: CH2 + O2 => CO2 + 2 H - qf[305] = sc[3] * sc[10]; - qr[305] = 0.0; - - // reaction 290: CH2 + O2 <=> CH2O + O - qf[306] = sc[3] * sc[10]; - qr[306] = sc[2] * sc[17]; - - // reaction 291: 2 CH2 => C2H2 + 2 H - qf[307] = (sc[10] * sc[10]); - qr[307] = 0.0; - - // reaction 292: CH2(S) + H2O => CH2O + H2 - qf[308] = sc[5] * sc[11]; - qr[308] = 0.0; - - // reaction 293: C2H3 + O2 <=> CH2CHO + O - qf[309] = sc[3] * sc[23]; - qr[309] = sc[2] * sc[51]; - - // reaction 294: C2H3 + O2 <=> C2H2 + HO2 - qf[310] = sc[3] * sc[23]; - qr[310] = sc[6] * sc[22]; - - // reaction 295: CH3CHO + O <=> CH2CHO + OH - qf[311] = sc[2] * sc[52]; - qr[311] = sc[4] * sc[51]; - - // reaction 296: CH3CHO + O => CH3 + CO + OH - qf[312] = sc[2] * sc[52]; - qr[312] = 0.0; - - // reaction 297: CH3CHO + O2 => CH3 + CO + HO2 - qf[313] = sc[3] * sc[52]; - qr[313] = 0.0; - - // reaction 298: CH3CHO + H <=> CH2CHO + H2 - qf[314] = sc[1] * sc[52]; - qr[314] = sc[0] * sc[51]; - - // reaction 299: CH3CHO + H => CH3 + CO + H2 - qf[315] = sc[1] * sc[52]; - qr[315] = 0.0; - - // reaction 300: CH3CHO + OH => CH3 + CO + H2O - qf[316] = sc[4] * sc[52]; - qr[316] = 0.0; - - // reaction 301: CH3CHO + HO2 => CH3 + CO + H2O2 - qf[317] = sc[6] * sc[52]; - qr[317] = 0.0; - - // reaction 304: CH2CHO + O => CH2 + CO2 + H - qf[318] = sc[2] * sc[51]; - qr[318] = 0.0; - - // reaction 305: CH2CHO + O2 => CH2O + CO + OH - qf[319] = sc[3] * sc[51]; - qr[319] = 0.0; - - // reaction 306: CH2CHO + O2 => 2 HCO + OH - qf[320] = sc[3] * sc[51]; - qr[320] = 0.0; - - // reaction 307: CH2CHO + H <=> CH3 + HCO - qf[321] = sc[1] * sc[51]; - qr[321] = sc[12] * sc[16]; - - // reaction 308: CH2CHO + H <=> CH2CO + H2 - qf[322] = sc[1] * sc[51]; - qr[322] = sc[0] * sc[28]; - - // reaction 309: CH2CHO + OH <=> CH2CO + H2O - qf[323] = sc[4] * sc[51]; - qr[323] = sc[5] * sc[28]; - - // reaction 310: CH2CHO + OH <=> CH2OH + HCO - qf[324] = sc[4] * sc[51]; - qr[324] = sc[16] * sc[18]; - - // reaction 312: C3H8 + O <=> C3H7 + OH - qf[325] = sc[2] * sc[50]; - qr[325] = sc[4] * sc[49]; - - // reaction 313: C3H8 + H <=> C3H7 + H2 - qf[326] = sc[1] * sc[50]; - qr[326] = sc[0] * sc[49]; - - // reaction 314: C3H8 + OH <=> C3H7 + H2O - qf[327] = sc[4] * sc[50]; - qr[327] = sc[5] * sc[49]; - - // reaction 315: C3H7 + H2O2 <=> C3H8 + HO2 - qf[328] = sc[7] * sc[49]; - qr[328] = sc[6] * sc[50]; - - // reaction 316: C3H8 + CH3 <=> C3H7 + CH4 - qf[329] = sc[12] * sc[50]; - qr[329] = sc[13] * sc[49]; - - // reaction 318: C3H7 + O <=> C2H5 + CH2O - qf[330] = sc[2] * sc[49]; - qr[330] = sc[17] * sc[25]; - - // reaction 320: C3H7 + H <=> C2H5 + CH3 - qf[331] = sc[1] * sc[49]; - qr[331] = sc[12] * sc[25]; - - // reaction 321: C3H7 + OH <=> C2H5 + CH2OH - qf[332] = sc[4] * sc[49]; - qr[332] = sc[18] * sc[25]; - - // reaction 322: C3H7 + HO2 <=> C3H8 + O2 - qf[333] = sc[6] * sc[49]; - qr[333] = sc[3] * sc[50]; - - // reaction 323: C3H7 + HO2 => C2H5 + CH2O + OH - qf[334] = sc[6] * sc[49]; - qr[334] = 0.0; - - // reaction 324: C3H7 + CH3 <=> 2 C2H5 - qf[335] = sc[12] * sc[49]; - qr[335] = (sc[25] * sc[25]); - - // reaction 325: CH2F + H <=> CH2(S) + HF - qf[336] = sc[1] * sc[60]; - qr[336] = sc[11] * sc[53]; - - // reaction 326: CH2F + H <=> CHF + H2 - qf[337] = sc[1] * sc[60]; - qr[337] = sc[0] * sc[63]; - - // reaction 327: CHF3 + H <=> CF3 + H2 - qf[338] = sc[1] * sc[58]; - qr[338] = sc[0] * sc[62]; - - // reaction 328: CHF3 + H <=> CH2F2 + F - qf[339] = sc[1] * sc[58]; - qr[339] = sc[54] * sc[57]; - - // reaction 329: CHF + H <=> CH + HF - qf[340] = sc[1] * sc[63]; - qr[340] = sc[9] * sc[53]; - - // reaction 330: CHF + H <=> CF + H2 - qf[341] = sc[1] * sc[63]; - qr[341] = sc[0] * sc[65]; - - // reaction 331: CH + HF <=> CF + H2 - qf[342] = sc[9] * sc[53]; - qr[342] = sc[0] * sc[65]; - - // reaction 333: CFO + H <=> CO + HF - qf[343] = sc[1] * sc[69]; - qr[343] = sc[14] * sc[53]; - - // reaction 334: CH2F + O <=> CHFO + H - qf[344] = sc[2] * sc[60]; - qr[344] = sc[1] * sc[68]; - - // reaction 335: CHF2 + O <=> CF2O + H - qf[345] = sc[2] * sc[61]; - qr[345] = sc[1] * sc[67]; - - // reaction 336: CF3 + O <=> CF2O + F - qf[346] = sc[2] * sc[62]; - qr[346] = sc[54] * sc[67]; - - // reaction 337: CH2F + OH <=> CH2O + HF - qf[347] = sc[4] * sc[60]; - qr[347] = sc[17] * sc[53]; - - // reaction 338: CHF2 + OH <=> CHFO + HF - qf[348] = sc[4] * sc[61]; - qr[348] = sc[53] * sc[68]; - - // reaction 339: CF3 + OH <=> CF2O + HF - qf[349] = sc[4] * sc[62]; - qr[349] = sc[53] * sc[67]; - - // reaction 341: F + H2 <=> H + HF - qf[350] = sc[0] * sc[54]; - qr[350] = sc[1] * sc[53]; - - // reaction 342: F + OH <=> HF + O - qf[351] = sc[4] * sc[54]; - qr[351] = sc[2] * sc[53]; - - // reaction 343: F + HO2 <=> HF + O2 - qf[352] = sc[6] * sc[54]; - qr[352] = sc[3] * sc[53]; - - // reaction 344: F + H2O <=> HF + OH - qf[353] = sc[5] * sc[54]; - qr[353] = sc[4] * sc[53]; - - // reaction 345: F + H2O2 <=> HF + HO2 - qf[354] = sc[7] * sc[54]; - qr[354] = sc[6] * sc[53]; - - // reaction 347: CHF + H2 <=> CH3F - qf[355] = sc[0] * sc[63]; - qr[355] = sc[56]; - - // reaction 348: CH2F + H <=> CH3F - qf[356] = sc[1] * sc[60]; - qr[356] = sc[56]; - - // reaction 350: CF2 + H2 <=> CH2F2 - qf[357] = sc[0] * sc[64]; - qr[357] = sc[57]; - - // reaction 351: CHF2 + H <=> CH2F2 - qf[358] = sc[1] * sc[61]; - qr[358] = sc[57]; - - // reaction 354: CH2(S) + HF <=> CHF + H2 - qf[359] = sc[11] * sc[53]; - qr[359] = sc[0] * sc[63]; - - // reaction 355: CH3 + F <=> CH2(S) + HF - qf[360] = sc[12] * sc[54]; - qr[360] = sc[11] * sc[53]; - - // reaction 356: CH3 + F <=> CH2F + H - qf[361] = sc[12] * sc[54]; - qr[361] = sc[1] * sc[60]; - - // reaction 357: CHF + HF <=> CF2 + H2 - qf[362] = sc[53] * sc[63]; - qr[362] = sc[0] * sc[64]; - - // reaction 358: CHF2 + H <=> CHF + HF - qf[363] = sc[1] * sc[61]; - qr[363] = sc[53] * sc[63]; - - // reaction 359: CHF2 + H <=> CF2 + H2 - qf[364] = sc[1] * sc[61]; - qr[364] = sc[0] * sc[64]; - - // reaction 360: CH2F + F <=> CHF + HF - qf[365] = sc[54] * sc[60]; - qr[365] = sc[53] * sc[63]; - - // reaction 361: CF3 + H <=> CF2 + HF - qf[366] = sc[1] * sc[62]; - qr[366] = sc[53] * sc[64]; - - // reaction 362: CHF2 + F <=> CF2 + HF - qf[367] = sc[54] * sc[61]; - qr[367] = sc[53] * sc[64]; - - // reaction 363: CH3F + H <=> CH2F + H2 - qf[368] = sc[1] * sc[56]; - qr[368] = sc[0] * sc[60]; - - // reaction 364: CH2F2 + H <=> CHF2 + H2 - qf[369] = sc[1] * sc[57]; - qr[369] = sc[0] * sc[61]; - - // reaction 365: CH3F + H <=> CH3 + HF - qf[370] = sc[1] * sc[56]; - qr[370] = sc[12] * sc[53]; - - // reaction 366: CH2F2 + H <=> CH2F + HF - qf[371] = sc[1] * sc[57]; - qr[371] = sc[53] * sc[60]; - - // reaction 367: CHF3 + H <=> CHF2 + HF - qf[372] = sc[1] * sc[58]; - qr[372] = sc[53] * sc[61]; - - // reaction 368: CF4 + H <=> CF3 + HF - qf[373] = sc[1] * sc[59]; - qr[373] = sc[53] * sc[62]; - - // reaction 369: CF4 + H <=> CHF3 + F - qf[374] = sc[1] * sc[59]; - qr[374] = sc[54] * sc[58]; - - // reaction 370: CH3F + O <=> CH2F + OH - qf[375] = sc[2] * sc[56]; - qr[375] = sc[4] * sc[60]; - - // reaction 371: CH2F2 + O <=> CHF2 + OH - qf[376] = sc[2] * sc[57]; - qr[376] = sc[4] * sc[61]; - - // reaction 372: CHF3 + O <=> CF3 + OH - qf[377] = sc[2] * sc[58]; - qr[377] = sc[4] * sc[62]; - - // reaction 373: CH3F + OH <=> CH2F + H2O - qf[378] = sc[4] * sc[56]; - qr[378] = sc[5] * sc[60]; - - // reaction 374: CH2F2 + OH <=> CHF2 + H2O - qf[379] = sc[4] * sc[57]; - qr[379] = sc[5] * sc[61]; - - // reaction 375: CHF3 + OH <=> CF3 + H2O - qf[380] = sc[4] * sc[58]; - qr[380] = sc[5] * sc[62]; - - // reaction 376: CH2F + H2O2 <=> CH3F + HO2 - qf[381] = sc[7] * sc[60]; - qr[381] = sc[6] * sc[56]; - - // reaction 377: CHF2 + H2O2 <=> CH2F2 + HO2 - qf[382] = sc[7] * sc[61]; - qr[382] = sc[6] * sc[57]; - - // reaction 378: CF3 + H2O2 <=> CHF3 + HO2 - qf[383] = sc[7] * sc[62]; - qr[383] = sc[6] * sc[58]; - - // reaction 379: CH3 + CH3F <=> CH2F + CH4 - qf[384] = sc[12] * sc[56]; - qr[384] = sc[13] * sc[60]; - - // reaction 380: CH2F2 + CH3 <=> CH4 + CHF2 - qf[385] = sc[12] * sc[57]; - qr[385] = sc[13] * sc[61]; - - // reaction 381: CF3 + CH4 <=> CH3 + CHF3 - qf[386] = sc[13] * sc[62]; - qr[386] = sc[12] * sc[58]; - - // reaction 382: C2H3 + CH3F <=> C2H4 + CH2F - qf[387] = sc[23] * sc[56]; - qr[387] = sc[24] * sc[60]; - - // reaction 383: C2H3 + CH2F2 <=> C2H4 + CHF2 - qf[388] = sc[23] * sc[57]; - qr[388] = sc[24] * sc[61]; - - // reaction 384: C2H4 + CF3 <=> C2H3 + CHF3 - qf[389] = sc[24] * sc[62]; - qr[389] = sc[23] * sc[58]; - - // reaction 385: CF3 + CH3F <=> CH2F + CHF3 - qf[390] = sc[56] * sc[62]; - qr[390] = sc[58] * sc[60]; - - // reaction 386: CH2F + CH2F2 <=> CH3F + CHF2 - qf[391] = sc[57] * sc[60]; - qr[391] = sc[56] * sc[61]; - - // reaction 387: CF3 + CH2F2 <=> CHF2 + CHF3 - qf[392] = sc[57] * sc[62]; - qr[392] = sc[58] * sc[61]; - - // reaction 388: CH2F + CH3OH <=> CH3F + CH3O - qf[393] = sc[20] * sc[60]; - qr[393] = sc[19] * sc[56]; - - // reaction 389: CH3OH + CHF2 <=> CH2F2 + CH3O - qf[394] = sc[20] * sc[61]; - qr[394] = sc[19] * sc[57]; - - // reaction 390: CF3 + CH3OH <=> CH3O + CHF3 - qf[395] = sc[20] * sc[62]; - qr[395] = sc[19] * sc[58]; - - // reaction 391: CH2F + CH3OH <=> CH2OH + CH3F - qf[396] = sc[20] * sc[60]; - qr[396] = sc[18] * sc[56]; - - // reaction 392: CH3OH + CHF2 <=> CH2F2 + CH2OH - qf[397] = sc[20] * sc[61]; - qr[397] = sc[18] * sc[57]; - - // reaction 393: CF3 + CH3OH <=> CH2OH + CHF3 - qf[398] = sc[20] * sc[62]; - qr[398] = sc[18] * sc[58]; - - // reaction 394: CH2F + CH2O <=> CH3F + HCO - qf[399] = sc[17] * sc[60]; - qr[399] = sc[16] * sc[56]; - - // reaction 395: CH2O + CHF2 <=> CH2F2 + HCO - qf[400] = sc[17] * sc[61]; - qr[400] = sc[16] * sc[57]; - - // reaction 396: CF3 + CH2O <=> CHF3 + HCO - qf[401] = sc[17] * sc[62]; - qr[401] = sc[16] * sc[58]; - - // reaction 397: CH2F + HCO <=> CH3F + CO - qf[402] = sc[16] * sc[60]; - qr[402] = sc[14] * sc[56]; - - // reaction 398: CHF2 + HCO <=> CH2F2 + CO - qf[403] = sc[16] * sc[61]; - qr[403] = sc[14] * sc[57]; - - // reaction 399: CF3 + HCO <=> CHF3 + CO - qf[404] = sc[16] * sc[62]; - qr[404] = sc[14] * sc[58]; - - // reaction 400: CH2F + HCO <=> CH2CO + HF - qf[405] = sc[16] * sc[60]; - qr[405] = sc[28] * sc[53]; - - // reaction 401: CH2F + O2 => CHFO + H + O - qf[406] = sc[3] * sc[60]; - qr[406] = 0.0; - - // reaction 402: CHF2 + O2 => CF2O + H + O - qf[407] = sc[3] * sc[61]; - qr[407] = 0.0; - - // reaction 403: CF3 + O2 <=> CF3O + O - qf[408] = sc[3] * sc[62]; - qr[408] = sc[2] * sc[66]; - - // reaction 404: CH2F + HO2 => CHFO + H + OH - qf[409] = sc[6] * sc[60]; - qr[409] = 0.0; - - // reaction 405: CHF2 + HO2 => CF2O + H + OH - qf[410] = sc[6] * sc[61]; - qr[410] = 0.0; - - // reaction 406: CF3 + HO2 <=> CF3O + OH - qf[411] = sc[6] * sc[62]; - qr[411] = sc[4] * sc[66]; - - // reaction 407: CH2F + HO2 <=> CH3F + O2 - qf[412] = sc[6] * sc[60]; - qr[412] = sc[3] * sc[56]; - - // reaction 408: CHF2 + HO2 <=> CH2F2 + O2 - qf[413] = sc[6] * sc[61]; - qr[413] = sc[3] * sc[57]; - - // reaction 409: CF3 + HO2 <=> CHF3 + O2 - qf[414] = sc[6] * sc[62]; - qr[414] = sc[3] * sc[58]; - - // reaction 411: CF3O + H <=> CF2O + HF - qf[415] = sc[1] * sc[66]; - qr[415] = sc[53] * sc[67]; - - // reaction 412: CF3O + H2 => CF2O + H + HF - qf[416] = sc[0] * sc[66]; - qr[416] = 0.0; - - // reaction 413: CF3O + H2O => CF2O + HF + OH - qf[417] = sc[5] * sc[66]; - qr[417] = 0.0; - - // reaction 414: CF3O + CH4 => CF2O + CH3 + HF - qf[418] = sc[13] * sc[66]; - qr[418] = 0.0; - - // reaction 415: C2H6 + CF3O => C2H5 + CF2O + HF - qf[419] = sc[26] * sc[66]; - qr[419] = 0.0; - - // reaction 416: C2H4 + CF3O => C2H3 + CF2O + HF - qf[420] = sc[24] * sc[66]; - qr[420] = 0.0; - - // reaction 417: CF3O + CH2O => CF2O + HCO + HF - qf[421] = sc[17] * sc[66]; - qr[421] = 0.0; - - // reaction 418: CF3O + HCO => CF2O + CO + HF - qf[422] = sc[16] * sc[66]; - qr[422] = 0.0; - - // reaction 419: CHF + O2 <=> CHFO + O - qf[423] = sc[3] * sc[63]; - qr[423] = sc[2] * sc[68]; - - // reaction 420: CF2 + O2 <=> CF2O + O - qf[424] = sc[3] * sc[64]; - qr[424] = sc[2] * sc[67]; - - // reaction 421: CHF + O <=> CO + HF - qf[425] = sc[2] * sc[63]; - qr[425] = sc[14] * sc[53]; - - // reaction 422: CF2 + O <=> CFO + F - qf[426] = sc[2] * sc[64]; - qr[426] = sc[54] * sc[69]; - - // reaction 423: CHF + OH <=> CHFO + H - qf[427] = sc[4] * sc[63]; - qr[427] = sc[1] * sc[68]; - - // reaction 424: CF2 + OH <=> CF2O + H - qf[428] = sc[4] * sc[64]; - qr[428] = sc[1] * sc[67]; - - // reaction 425: CHF + OH <=> HCO + HF - qf[429] = sc[4] * sc[63]; - qr[429] = sc[16] * sc[53]; - - // reaction 426: CF2 + OH <=> CFO + HF - qf[430] = sc[4] * sc[64]; - qr[430] = sc[53] * sc[69]; - - // reaction 427: CHF + HO2 <=> CHFO + OH - qf[431] = sc[6] * sc[63]; - qr[431] = sc[4] * sc[68]; - - // reaction 428: CF2 + HO2 <=> CF2O + OH - qf[432] = sc[6] * sc[64]; - qr[432] = sc[4] * sc[67]; - - // reaction 429: CHF + HO2 <=> CH2F + O2 - qf[433] = sc[6] * sc[63]; - qr[433] = sc[3] * sc[60]; - - // reaction 430: CF2 + HO2 <=> CHF2 + O2 - qf[434] = sc[6] * sc[64]; - qr[434] = sc[3] * sc[61]; - - // reaction 431: CHF + H2O <=> CH2O + HF - qf[435] = sc[5] * sc[63]; - qr[435] = sc[17] * sc[53]; - - // reaction 432: CF2 + H2O <=> CHFO + HF - qf[436] = sc[5] * sc[64]; - qr[436] = sc[53] * sc[68]; - - // reaction 434: CF2 + H <=> CF + HF - qf[437] = sc[1] * sc[64]; - qr[437] = sc[53] * sc[65]; - - // reaction 435: CH2O + CHF <=> CH2F + HCO - qf[438] = sc[17] * sc[63]; - qr[438] = sc[16] * sc[60]; - - // reaction 436: CH2O + CHF <=> CH2CO + HF - qf[439] = sc[17] * sc[63]; - qr[439] = sc[28] * sc[53]; - - // reaction 437: CF2 + CH2O <=> CHF2 + HCO - qf[440] = sc[17] * sc[64]; - qr[440] = sc[16] * sc[61]; - - // reaction 438: CHF + HCO <=> CH2F + CO - qf[441] = sc[16] * sc[63]; - qr[441] = sc[14] * sc[60]; - - // reaction 439: CF2 + HCO <=> CHF2 + CO - qf[442] = sc[16] * sc[64]; - qr[442] = sc[14] * sc[61]; - - // reaction 440: CF + O2 <=> CFO + O - qf[443] = sc[3] * sc[65]; - qr[443] = sc[2] * sc[69]; - - // reaction 441: CF + H2O <=> CHFO + H - qf[444] = sc[5] * sc[65]; - qr[444] = sc[1] * sc[68]; - - // reaction 442: CF + H <=> C + HF - qf[445] = sc[1] * sc[65]; - qr[445] = sc[8] * sc[53]; - - // reaction 443: CF + O <=> CO + F - qf[446] = sc[2] * sc[65]; - qr[446] = sc[14] * sc[54]; - - // reaction 444: CF + OH <=> CO + HF - qf[447] = sc[4] * sc[65]; - qr[447] = sc[14] * sc[53]; - - // reaction 445: CF + HO2 => CFO + OH - qf[448] = sc[6] * sc[65]; - qr[448] = 0.0; - - // reaction 446: C2H4 + CF => C2H2 + CH2F - qf[449] = sc[24] * sc[65]; - qr[449] = 0.0; - - // reaction 447: CF + CH2O => CHF + HCO - qf[450] = sc[17] * sc[65]; - qr[450] = 0.0; - - // reaction 448: CF + HCO => CHF + CO - qf[451] = sc[16] * sc[65]; - qr[451] = 0.0; - - // reaction 450: CFO + F <=> CF2O - qf[452] = sc[54] * sc[69]; - qr[452] = sc[67]; - - // reaction 451: CHFO + H <=> CFO + H2 - qf[453] = sc[1] * sc[68]; - qr[453] = sc[0] * sc[69]; - - // reaction 452: CF2O + H <=> CFO + HF - qf[454] = sc[1] * sc[67]; - qr[454] = sc[53] * sc[69]; - - // reaction 453: CF2O + H <=> CFO + HF - qf[455] = sc[1] * sc[67]; - qr[455] = sc[53] * sc[69]; - - // reaction 454: CF2O + H <=> CFO + HF - qf[456] = sc[1] * sc[67]; - qr[456] = sc[53] * sc[69]; - - // reaction 455: CF2O + H2O => CO2 + 2 HF - qf[457] = sc[5] * sc[67]; - qr[457] = 0.0; - - // reaction 456: CHFO + O <=> CFO + OH - qf[458] = sc[2] * sc[68]; - qr[458] = sc[4] * sc[69]; - - // reaction 457: CHFO + OH <=> CFO + H2O - qf[459] = sc[4] * sc[68]; - qr[459] = sc[5] * sc[69]; - - // reaction 458: CF2O + OH => CO2 + F + HF - qf[460] = sc[4] * sc[67]; - qr[460] = 0.0; - - // reaction 459: CFO + H2O2 <=> CHFO + HO2 - qf[461] = sc[7] * sc[69]; - qr[461] = sc[6] * sc[68]; - - // reaction 460: CH3 + CHFO <=> CFO + CH4 - qf[462] = sc[12] * sc[68]; - qr[462] = sc[13] * sc[69]; - - // reaction 461: CH2F + CHFO <=> CFO + CH3F - qf[463] = sc[60] * sc[68]; - qr[463] = sc[56] * sc[69]; - - // reaction 462: CHF2 + CHFO <=> CFO + CH2F2 - qf[464] = sc[61] * sc[68]; - qr[464] = sc[57] * sc[69]; - - // reaction 463: CF3 + CHFO <=> CFO + CHF3 - qf[465] = sc[62] * sc[68]; - qr[465] = sc[58] * sc[69]; - - // reaction 464: C2H3 + CHFO <=> C2H4 + CFO - qf[466] = sc[23] * sc[68]; - qr[466] = sc[24] * sc[69]; - - // reaction 465: CFO + O <=> CO2 + F - qf[467] = sc[2] * sc[69]; - qr[467] = sc[15] * sc[54]; - - // reaction 466: CFO + OH <=> CO2 + HF - qf[468] = sc[4] * sc[69]; - qr[468] = sc[15] * sc[53]; - - // reaction 467: CFO + HO2 => CO2 + F + OH - qf[469] = sc[6] * sc[69]; - qr[469] = 0.0; - - // reaction 468: CFO + CH3 <=> CH2CO + HF - qf[470] = sc[12] * sc[69]; - qr[470] = sc[28] * sc[53]; - - // reaction 469: 2 CFO <=> CF2O + CO - qf[471] = (sc[69] * sc[69]); - qr[471] = sc[14] * sc[67]; - - // reaction 470: CH2F + CH3 <=> C2H4 + HF - qf[472] = sc[12] * sc[60]; - qr[472] = sc[24] * sc[53]; - - // reaction 471: CH2(S) + CH3F <=> C2H4 + HF - qf[473] = sc[11] * sc[56]; - qr[473] = sc[24] * sc[53]; - - // reaction 472: CH4 + CHF <=> C2H4 + HF - qf[474] = sc[13] * sc[63]; - qr[474] = sc[24] * sc[53]; - - // reaction 473: CH2F + CH3 <=> CH4 + CHF - qf[475] = sc[12] * sc[60]; - qr[475] = sc[13] * sc[63]; - - // reaction 474: 2 CH2F <=> CH3F + CHF - qf[476] = (sc[60] * sc[60]); - qr[476] = sc[56] * sc[63]; - - // reaction 475: CH2F + CHF2 <=> CH2F2 + CHF - qf[477] = sc[60] * sc[61]; - qr[477] = sc[57] * sc[63]; - - // reaction 476: CF3 + CH2F <=> CHF + CHF3 - qf[478] = sc[60] * sc[62]; - qr[478] = sc[58] * sc[63]; - - // reaction 477: CH3 + CHF2 <=> CF2 + CH4 - qf[479] = sc[12] * sc[61]; - qr[479] = sc[13] * sc[64]; - - // reaction 478: CH2F + CHF2 <=> CF2 + CH3F - qf[480] = sc[60] * sc[61]; - qr[480] = sc[56] * sc[64]; - - // reaction 479: 2 CHF2 <=> CF2 + CH2F2 - qf[481] = (sc[61] * sc[61]); - qr[481] = sc[57] * sc[64]; - - // reaction 480: CF3 + CHF2 <=> CF2 + CHF3 - qf[482] = sc[61] * sc[62]; - qr[482] = sc[58] * sc[64]; - - // reaction 481: CH2(S) + CHF <=> C2H2 + HF - qf[483] = sc[11] * sc[63]; - qr[483] = sc[22] * sc[53]; - - // reaction 482: CH2 + CH2F <=> C2H4 + F - qf[484] = sc[10] * sc[60]; - qr[484] = sc[24] * sc[54]; - - // reaction 483: CH2(S) + CH2F <=> C2H4 + F - qf[485] = sc[11] * sc[60]; - qr[485] = sc[24] * sc[54]; - - // reaction 484: F + HCCO <=> CHF + CO - qf[486] = sc[27] * sc[54]; - qr[486] = sc[14] * sc[63]; - - // reaction 485: CH4 + F <=> CH3 + HF - qf[487] = sc[13] * sc[54]; - qr[487] = sc[12] * sc[53]; - - // reaction 486: CH3F + F <=> CH2F + HF - qf[488] = sc[54] * sc[56]; - qr[488] = sc[53] * sc[60]; - - // reaction 487: CH2F2 + F <=> CHF2 + HF - qf[489] = sc[54] * sc[57]; - qr[489] = sc[53] * sc[61]; - - // reaction 488: CHF3 + F <=> CF3 + HF - qf[490] = sc[54] * sc[58]; - qr[490] = sc[53] * sc[62]; - - // reaction 489: CH3OH + F <=> CH3O + HF - qf[491] = sc[20] * sc[54]; - qr[491] = sc[19] * sc[53]; - - // reaction 490: CH3OH + F <=> CH2OH + HF - qf[492] = sc[20] * sc[54]; - qr[492] = sc[18] * sc[53]; - - // reaction 491: CH2O + F <=> HCO + HF - qf[493] = sc[17] * sc[54]; - qr[493] = sc[16] * sc[53]; - - // reaction 492: CHFO + F <=> CFO + HF - qf[494] = sc[54] * sc[68]; - qr[494] = sc[53] * sc[69]; - - // reaction 493: CH3O + F <=> CH2O + HF - qf[495] = sc[19] * sc[54]; - qr[495] = sc[17] * sc[53]; - - // reaction 494: F + HCO <=> CO + HF - qf[496] = sc[16] * sc[54]; - qr[496] = sc[14] * sc[53]; - - // reaction 495: C2H6 + F <=> C2H5 + HF - qf[497] = sc[26] * sc[54]; - qr[497] = sc[25] * sc[53]; - - // reaction 496: C2H4 + F <=> C2H3 + HF - qf[498] = sc[24] * sc[54]; - qr[498] = sc[23] * sc[53]; - - // reaction 497: C2H3 + F <=> C2H2 + HF - qf[499] = sc[23] * sc[54]; - qr[499] = sc[22] * sc[53]; - - // reaction 499: CF4 + CH3 <=> CF3 + CH3F - qf[500] = sc[12] * sc[59]; - qr[500] = sc[56] * sc[62]; - - // reaction 500: CF3O + CO <=> CF3 + CO2 - qf[501] = sc[14] * sc[66]; - qr[501] = sc[15] * sc[62]; - - // reaction 501: CF2 + CFO <=> CF3 + CO - qf[502] = sc[64] * sc[69]; - qr[502] = sc[14] * sc[62]; - - // reaction 503: F2 + H <=> F + HF - qf[503] = sc[1] * sc[55]; - qr[503] = sc[53] * sc[54]; - - // reaction 504: CF3 + F2 <=> CF4 + F - qf[504] = sc[55] * sc[62]; - qr[504] = sc[54] * sc[59]; - - // reaction 505: CH3 + F2 <=> CH3F + F - qf[505] = sc[12] * sc[55]; - qr[505] = sc[54] * sc[56]; - - // reaction 506: CF2 + F2 <=> CF3 + F - qf[506] = sc[55] * sc[64]; - qr[506] = sc[54] * sc[62]; - - // reaction 507: CFO + F2 <=> CF2O + F - qf[507] = sc[55] * sc[69]; - qr[507] = sc[54] * sc[67]; - - // reaction 508: F2 + H2 <=> F + H + HF - qf[508] = sc[0] * sc[55]; - qr[508] = sc[1] * sc[53] * sc[54]; - - // reaction 509: CO + F2 <=> CFO + F - qf[509] = sc[14] * sc[55]; - qr[509] = sc[54] * sc[69]; - - // reaction 510: C + F2 <=> CF + F - qf[510] = sc[8] * sc[55]; - qr[510] = sc[54] * sc[65]; - - // reaction 511: CF + F2 <=> CF2 + F - qf[511] = sc[55] * sc[65]; - qr[511] = sc[54] * sc[64]; - - // reaction 512: CH4 + F2 <=> CH3 + F + HF - qf[512] = sc[13] * sc[55]; - qr[512] = sc[12] * sc[53] * sc[54]; - - // reaction 513: F2 + OH <=> F + HF + O - qf[513] = sc[4] * sc[55]; - qr[513] = sc[2] * sc[53] * sc[54]; - - // reaction 514: C3H8 + F <=> HF + nC3H7 - qf[514] = sc[50] * sc[54]; - qr[514] = sc[53] * sc[71]; - - // reaction 515: C3H8 + F <=> HF + iC3H7 - qf[515] = sc[50] * sc[54]; - qr[515] = sc[53] * sc[70]; - - // reaction 516: C3H8 + CF3 <=> CHF3 + nC3H7 - qf[516] = sc[50] * sc[62]; - qr[516] = sc[58] * sc[71]; - - // reaction 517: C3H8 + CF3 <=> CHF3 + iC3H7 - qf[517] = sc[50] * sc[62]; - qr[517] = sc[58] * sc[70]; - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 72; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[72]; - gibbs(g_RT, T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - amrex::Real refC = 101325 / 8.31446 * invT; - amrex::Real refCinv = 1 / refC; - - // Evaluate the kfs - amrex::Real k_f, Corr; - amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; - - // reaction 0: 2 O + M <=> O2 + M - k_f = 120000 * exp((-1) * logT); - Corr = mixture + (1.4) * sc[0] + (14.4) * sc[5] + sc[13] + (0.75) * sc[14] + - (2.6) * sc[15] + (2) * sc[26] + (-0.17) * sc[48]; - qf[32] *= Corr * k_f; - qr[32] *= Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC); - // reaction 1: H + O + M <=> OH + M - k_f = 500000 * exp((-1) * logT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[33] *= Corr * k_f; - qr[33] *= Corr * k_f * exp(-(g_RT[1] + g_RT[2] - g_RT[4])) * (refC); - // reaction 2: H2 + O <=> H + OH - k_f = 0.0387 * exp((2.7) * logT - (3150.13632793755) * invT); - qf[61] *= k_f; - qr[61] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[2] - g_RT[4])); - // reaction 3: HO2 + O <=> O2 + OH - k_f = 20000000; - qf[62] *= k_f; - qr[62] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6])); - // reaction 4: H2O2 + O <=> HO2 + OH - k_f = 9.63 * exp((2) * logT - (2012.86666321888) * invT); - qf[63] *= k_f; - qr[63] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[6] + g_RT[7])); - // reaction 5: CH + O <=> CO + H - k_f = 57000000; - qf[64] *= k_f; - qr[64] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[9] - g_RT[14])); - // reaction 6: CH2 + O <=> H + HCO - k_f = 80000000; - qf[65] *= k_f; - qr[65] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[10] - g_RT[16])); - // reaction 7: CH2(S) + O <=> CO + H2 - k_f = 15000000; - qf[66] *= k_f; - qr[66] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[11] - g_RT[14])); - // reaction 8: CH2(S) + O <=> H + HCO - k_f = 15000000; - qf[67] *= k_f; - qr[67] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[11] - g_RT[16])); - // reaction 9: CH3 + O <=> CH2O + H - k_f = 50600000; - qf[68] *= k_f; - qr[68] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[12] - g_RT[17])); - // reaction 10: CH4 + O <=> CH3 + OH - k_f = 1020 * exp((1.5) * logT - (4327.66332592059) * invT); - qf[69] *= k_f; - qr[69] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[12] + g_RT[13])); - // reaction 11: CO + O (+M) <=> CO2 (+M) - k_f = 18000 * exp(-(1200.17174794426) * invT); - Corr = mixture + sc[0] + (5) * sc[3] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - (2.5) * sc[15] + (2) * sc[26] + (-0.5) * sc[48]; - redP = Corr / k_f * 602 * exp(-(1509.64999741416) * invT); - Corr = redP / (1. + redP); - qf[26] *= Corr * k_f; - qr[26] *= Corr * k_f * exp(-(g_RT[2] + g_RT[14] - g_RT[15])) * (refC); - // reaction 12: HCO + O <=> CO + OH - k_f = 30000000; - qf[70] *= k_f; - qr[70] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[14] + g_RT[16])); - // reaction 13: HCO + O <=> CO2 + H - k_f = 30000000; - qf[71] *= k_f; - qr[71] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[15] + g_RT[16])); - // reaction 14: CH2O + O <=> HCO + OH - k_f = 39000000 * exp(-(1781.38699694871) * invT); - qf[72] *= k_f; - qr[72] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[16] + g_RT[17])); - // reaction 15: CH2OH + O <=> CH2O + OH - k_f = 10000000; - qf[73] *= k_f; - qr[73] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[18])); - // reaction 16: CH3O + O <=> CH2O + OH - k_f = 10000000; - qf[74] *= k_f; - qr[74] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[19])); - // reaction 17: CH3OH + O <=> CH2OH + OH - k_f = 0.388 * exp((2.5) * logT - (1559.97166399463) * invT); - qf[75] *= k_f; - qr[75] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[18] + g_RT[20])); - // reaction 18: CH3OH + O <=> CH3O + OH - k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); - qf[76] *= k_f; - qr[76] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[19] + g_RT[20])); - // reaction 19: C2H + O <=> CH + CO - k_f = 50000000; - qf[77] *= k_f; - qr[77] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[14] + g_RT[21])); - // reaction 20: C2H2 + O <=> H + HCCO - k_f = 13.5 * exp((2) * logT - (956.111665028967) * invT); - qf[78] *= k_f; - qr[78] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[22] - g_RT[27])); - // reaction 21: C2H2 + O <=> C2H + OH - k_f = 46000000000000 * exp((-1.41) * logT - (14568.1224750466) * invT); - qf[79] *= k_f; - qr[79] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[21] + g_RT[22])); - // reaction 22: C2H2 + O <=> CH2 + CO - k_f = 6.94 * exp((2) * logT - (956.111665028967) * invT); - qf[80] *= k_f; - qr[80] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[14] + g_RT[22])); - // reaction 23: C2H3 + O <=> CH2CO + H - k_f = 30000000; - qf[81] *= k_f; - qr[81] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[23] - g_RT[28])); - // reaction 24: C2H4 + O <=> CH3 + HCO - k_f = 12.5 * exp((1.83) * logT - (110.707666477038) * invT); - qf[82] *= k_f; - qr[82] *= k_f * exp(-(g_RT[2] - g_RT[12] - g_RT[16] + g_RT[24])); - // reaction 25: C2H5 + O <=> CH2O + CH3 - k_f = 22400000; - qf[83] *= k_f; - qr[83] *= k_f * exp(-(g_RT[2] - g_RT[12] - g_RT[17] + g_RT[25])); - // reaction 26: C2H6 + O <=> C2H5 + OH - k_f = 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); - qf[84] *= k_f; - qr[84] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[25] + g_RT[26])); - // reaction 27: HCCO + O <=> 2 CO + H - k_f = 100000000; - qf[85] *= k_f; - qr[85] *= k_f * exp(-(-g_RT[1] + g_RT[2] - 2.000000 * g_RT[14] + g_RT[27])) * - (refCinv); - // reaction 28: CH2CO + O <=> HCCO + OH - k_f = 10000000 * exp(-(4025.73332643776) * invT); - qf[86] *= k_f; - qr[86] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[27] + g_RT[28])); - // reaction 29: CH2CO + O <=> CH2 + CO2 - k_f = 1750000 * exp(-(679.342498836372) * invT); - qf[87] *= k_f; - qr[87] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[15] + g_RT[28])); - // reaction 30: CO + O2 <=> CO2 + O - k_f = 2500000 * exp(-(24053.7566254656) * invT); - qf[88] *= k_f; - qr[88] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[14] - g_RT[15])); - // reaction 31: CH2O + O2 <=> HCO + HO2 - k_f = 100000000 * exp(-(20128.6666321888) * invT); - qf[89] *= k_f; - qr[89] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[16] + g_RT[17])); - // reaction 32: H + O2 + M <=> HO2 + M - k_f = 2800000 * exp((-0.86) * logT); - Corr = mixture + (-1) * sc[3] + (-1) * sc[5] + (-0.25) * sc[14] + - (0.5) * sc[15] + (0.5) * sc[26] + (-1) * sc[47] + (-1) * sc[48]; - qf[34] *= Corr * k_f; - qr[34] *= Corr * k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); - // reaction 33: H + O2 + O2 <=> HO2 + O2 - k_f = 20800000 * exp((-1.24) * logT); - qf[35] *= k_f; - qr[35] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); - // reaction 34: H + O2 + H2O <=> HO2 + H2O - k_f = 11260000 * exp((-0.76) * logT); - qf[36] *= k_f; - qr[36] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); - // reaction 35: H + O2 + N2 <=> HO2 + N2 - k_f = 26000000 * exp((-1.24) * logT); - qf[37] *= k_f; - qr[37] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); - // reaction 36: H + O2 + AR <=> HO2 + AR - k_f = 700000 * exp((-0.8) * logT); - qf[38] *= k_f; - qr[38] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); - // reaction 37: H + O2 <=> O + OH - k_f = 26500000000 * exp((-0.6707) * logT - (8575.31520197823) * invT); - qf[90] *= k_f; - qr[90] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4])); - // reaction 38: 2 H + M <=> H2 + M - k_f = 1000000 * exp((-1) * logT); - Corr = mixture + (-1) * sc[0] + (-1) * sc[5] + sc[13] + (-1) * sc[15] + - (2) * sc[26] + (-0.37) * sc[48]; - qf[39] *= Corr * k_f; - qr[39] *= Corr * k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); - // reaction 39: 2 H + H2 <=> H2 + H2 - k_f = 90000 * exp((-0.6) * logT); - qf[40] *= k_f; - qr[40] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); - // reaction 40: 2 H + H2O <=> H2 + H2O - k_f = 60000000 * exp((-1.25) * logT); - qf[41] *= k_f; - qr[41] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); - // reaction 41: 2 H + CO2 <=> H2 + CO2 - k_f = 550000000 * exp((-2) * logT); - qf[42] *= k_f; - qr[42] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); - // reaction 42: H + OH + M <=> H2O + M - k_f = 22000000000 * exp((-2) * logT); - Corr = mixture + (-0.27) * sc[0] + (2.65) * sc[5] + sc[13] + (2) * sc[26] + - (-0.62) * sc[48]; - qf[43] *= Corr * k_f; - qr[43] *= Corr * k_f * exp(-(g_RT[1] + g_RT[4] - g_RT[5])) * (refC); - // reaction 43: H + HO2 <=> H2O + O - k_f = 3970000 * exp(-(337.658382754967) * invT); - qf[91] *= k_f; - qr[91] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[5] + g_RT[6])); - // reaction 44: H + HO2 <=> H2 + O2 - k_f = 44800000 * exp(-(537.435399079441) * invT); - qf[92] *= k_f; - qr[92] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] + g_RT[6])); - // reaction 45: H + HO2 <=> 2 OH - k_f = 84000000 * exp(-(319.542582785997) * invT); - qf[93] *= k_f; - qr[93] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[4] + g_RT[6])); - // reaction 46: H + H2O2 <=> H2 + HO2 - k_f = 12.1 * exp((2) * logT - (2616.72666218454) * invT); - qf[94] *= k_f; - qr[94] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[6] + g_RT[7])); - // reaction 47: H + H2O2 <=> H2O + OH - k_f = 10000000 * exp(-(1811.57999689699) * invT); - qf[95] *= k_f; - qr[95] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[5] + g_RT[7])); - // reaction 48: CH + H <=> C + H2 - k_f = 165000000; - qf[96] *= k_f; - qr[96] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[8] + g_RT[9])); - // reaction 49: CH2 + H (+M) <=> CH3 (+M) - k_f = 600000000; - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 104000000000000 * - exp(-2.76 * logT - (805.146665287552) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.438) * exp(-T * 0.010989010989011) + - 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[0] *= Corr * k_f; - qr[0] *= Corr * k_f * exp(-(g_RT[1] + g_RT[10] - g_RT[12])) * (refC); - // reaction 50: CH2(S) + H <=> CH + H2 - k_f = 30000000; - qf[97] *= k_f; - qr[97] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[11])); - // reaction 51: CH3 + H (+M) <=> CH4 (+M) - k_f = 13900000000 * exp((-0.534) * logT - (269.72413287133) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + (2) * sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 2.62e+21 * exp(-4.76 * logT - (1227.84866456352) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.217) * exp(-T * 0.0135135135135135) + - 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[1] *= Corr * k_f; - qr[1] *= Corr * k_f * exp(-(g_RT[1] + g_RT[12] - g_RT[13])) * (refC); - // reaction 52: CH4 + H <=> CH3 + H2 - k_f = 660 * exp((1.62) * logT - (5454.86865732316) * invT); - qf[98] *= k_f; - qr[98] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[12] + g_RT[13])); - // reaction 53: H + HCO (+M) <=> CH2O (+M) - k_f = 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = - Corr / k_f * 2470000000000 * exp(-2.57 * logT - (213.867082967006) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2176) * exp(-T * 0.003690036900369) + - 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[2] *= Corr * k_f; - qr[2] *= Corr * k_f * exp(-(g_RT[1] + g_RT[16] - g_RT[17])) * (refC); - // reaction 54: H + HCO <=> CO + H2 - k_f = 73400000; - qf[99] *= k_f; - qr[99] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[14] + g_RT[16])); - // reaction 55: CH2O + H (+M) <=> CH2OH (+M) - k_f = 540000 * exp((0.454) * logT - (1811.57999689699) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = Corr / k_f * 1.27e+20 * exp(-4.82 * logT - (3286.00482770482) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2813) * exp(-T * 0.00970873786407767) + - 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[3] *= Corr * k_f; - qr[3] *= Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[18])) * (refC); - // reaction 56: CH2O + H (+M) <=> CH3O (+M) - k_f = 540000 * exp((0.454) * logT - (1308.36333109227) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = Corr / k_f * 2.2e+18 * exp(-4.8 * logT - (2797.88466187424) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.242) * exp(-T * 0.0106382978723404) + - 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[4] *= Corr * k_f; - qr[4] *= Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[19])) * (refC); - // reaction 57: CH2O + H <=> H2 + HCO - k_f = 57.4 * exp((1.9) * logT - (1379.82009763654) * invT); - qf[100] *= k_f; - qr[100] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[16] + g_RT[17])); - // reaction 58: CH2OH + H (+M) <=> CH3OH (+M) - k_f = 1055000 * exp((0.5) * logT - (43.2766332592059) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = Corr / k_f * 4.36e+19 * exp(-4.65 * logT - (2556.34066228798) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4) * exp(-T * 0.01) + 0.6 * exp(-T * 1.11111111111111e-05) + - exp(-10000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[5] *= Corr * k_f; - qr[5] *= Corr * k_f * exp(-(g_RT[1] + g_RT[18] - g_RT[20])) * (refC); - // reaction 59: CH2OH + H <=> CH2O + H2 - k_f = 20000000; - qf[101] *= k_f; - qr[101] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[18])); - // reaction 60: CH2OH + H <=> CH3 + OH - k_f = 165000 * exp((0.65) * logT - (-142.91353308854) * invT); - qf[102] *= k_f; - qr[102] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[18])); - // reaction 61: CH2OH + H <=> CH2(S) + H2O - k_f = 32800000 * exp((-0.09) * logT - (306.962166140879) * invT); - qf[103] *= k_f; - qr[103] *= k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[18])); - // reaction 62: CH3O + H (+M) <=> CH3OH (+M) - k_f = 2430000 * exp((0.515) * logT - (25.160833290236) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = Corr / k_f * 4.66e+29 * exp(-7.44 * logT - (7085.29065453045) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.3) * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + - exp(-10000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[6] *= Corr * k_f; - qr[6] *= Corr * k_f * exp(-(g_RT[1] + g_RT[19] - g_RT[20])) * (refC); - // reaction 63: CH3O + H <=> CH2OH + H - k_f = 41.5 * exp((1.63) * logT - (968.188865008281) * invT); - qf[104] *= k_f; - qr[104] *= k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[18] + g_RT[19])); - // reaction 64: CH3O + H <=> CH2O + H2 - k_f = 20000000; - qf[105] *= k_f; - qr[105] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[19])); - // reaction 65: CH3O + H <=> CH3 + OH - k_f = 1500000 * exp((0.5) * logT - (-55.3538332385192) * invT); - qf[106] *= k_f; - qr[106] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[19])); - // reaction 66: CH3O + H <=> CH2(S) + H2O - k_f = 262000000 * exp((-0.23) * logT - (538.44183241105) * invT); - qf[107] *= k_f; - qr[107] *= k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[19])); - // reaction 67: CH3OH + H <=> CH2OH + H2 - k_f = 17 * exp((2.1) * logT - (2450.66516246898) * invT); - qf[108] *= k_f; - qr[108] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[18] + g_RT[20])); - // reaction 68: CH3OH + H <=> CH3O + H2 - k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); - qf[109] *= k_f; - qr[109] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[19] + g_RT[20])); - // reaction 69: C2H + H (+M) <=> C2H2 (+M) - k_f = 100000000000 * exp((-1) * logT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 3.75e+21 * exp(-4.8 * logT - (956.111665028967) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.3536) * exp(-T * 0.00757575757575758) + - 0.6464 * exp(-T * 0.000760456273764259) + exp(-5566 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[7] *= Corr * k_f; - qr[7] *= Corr * k_f * exp(-(g_RT[1] + g_RT[21] - g_RT[22])) * (refC); - // reaction 70: C2H2 + H (+M) <=> C2H3 (+M) - k_f = 5600000 * exp(-(1207.71999793133) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 3.8e+28 * exp(-7.27 * logT - (3633.22432711008) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2493) * exp(-T * 0.0101522842639594) + - 0.7507 * exp(-T * 0.000768049155145929) + exp(-4167 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[8] *= Corr * k_f; - qr[8] *= Corr * k_f * exp(-(g_RT[1] + g_RT[22] - g_RT[23])) * (refC); - // reaction 71: C2H3 + H (+M) <=> C2H4 (+M) - k_f = 6080000 * exp((0.27) * logT - (140.900666425322) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.67933047167) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.218) * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[9] *= Corr * k_f; - qr[9] *= Corr * k_f * exp(-(g_RT[1] + g_RT[23] - g_RT[24])) * (refC); - // reaction 72: C2H3 + H <=> C2H2 + H2 - k_f = 30000000; - qf[110] *= k_f; - qr[110] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[22] + g_RT[23])); - // reaction 73: C2H4 + H (+M) <=> C2H5 (+M) - k_f = 540000 * exp((0.454) * logT - (915.85433176459) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 6e+29 * exp(-7.62 * logT - (3507.4201606589) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.0247000000000001) * exp(-T * 0.00476190476190476) + - 0.9753 * exp(-T * 0.00101626016260163) + exp(-4374 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[10] *= Corr * k_f; - qr[10] *= Corr * k_f * exp(-(g_RT[1] + g_RT[24] - g_RT[25])) * (refC); - // reaction 74: C2H4 + H <=> C2H3 + H2 - k_f = 1.325 * exp((2.53) * logT - (6159.37198944977) * invT); - qf[111] *= k_f; - qr[111] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[23] + g_RT[24])); - // reaction 75: C2H5 + H (+M) <=> C2H6 (+M) - k_f = 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3364.00341090455) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.1578) * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[11] *= Corr * k_f; - qr[11] *= Corr * k_f * exp(-(g_RT[1] + g_RT[25] - g_RT[26])) * (refC); - // reaction 76: C2H5 + H <=> C2H4 + H2 - k_f = 2000000; - qf[112] *= k_f; - qr[112] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[24] + g_RT[25])); - // reaction 77: C2H6 + H <=> C2H5 + H2 - k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); - qf[113] *= k_f; - qr[113] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[25] + g_RT[26])); - // reaction 78: H + HCCO <=> CH2(S) + CO - k_f = 100000000; - qf[114] *= k_f; - qr[114] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[14] + g_RT[27])); - // reaction 79: CH2CO + H <=> H2 + HCCO - k_f = 50000000 * exp(-(4025.73332643776) * invT); - qf[115] *= k_f; - qr[115] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[27] + g_RT[28])); - // reaction 80: CH2CO + H <=> CH3 + CO - k_f = 11300000 * exp(-(1725.02673037858) * invT); - qf[116] *= k_f; - qr[116] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[14] + g_RT[28])); - // reaction 81: H + HCCOH <=> CH2CO + H - k_f = 10000000; - qf[117] *= k_f; - qr[117] *= k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[28] + g_RT[29])); - // reaction 82: CO + H2 (+M) <=> CH2O (+M) - k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 5.07e+15 * exp(-3.42 * logT - (42446.3257606281) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.0679999999999999) * exp(-T * 0.0050761421319797) + - 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[12] *= Corr * k_f; - qr[12] *= Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[17])) * (refC); - // reaction 83: H2 + OH <=> H + H2O - k_f = 216 * exp((1.51) * logT - (1726.03316371019) * invT); - qf[118] *= k_f; - qr[118] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[4] - g_RT[5])); - // reaction 84: 2 OH (+M) <=> H2O2 (+M) - k_f = 74000000 * exp((-0.37) * logT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 2300000 * exp(-0.9 * logT - (-855.468331868023) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2654) * exp(-T * 0.0106382978723404) + - 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[13] *= Corr * k_f; - qr[13] *= Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[7])) * (refC); - // reaction 85: 2 OH <=> H2O + O - k_f = 0.0357 * exp((2.4) * logT - (-1061.78716484796) * invT); - qf[119] *= k_f; - qr[119] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[4] - g_RT[5])); - // reaction 86: HO2 + OH <=> H2O + O2 - k_f = 14500000 * exp(-(-251.60833290236) * invT); - qf[120] *= k_f; - qr[120] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])); - // reaction 87: H2O2 + OH <=> H2O + HO2 - k_f = 2000000 * exp(-(214.873516298615) * invT); - qf[121] *= k_f; - qr[121] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); - // reaction 88: H2O2 + OH <=> H2O + HO2 - k_f = 1700000000000 * exp(-(14799.6021413168) * invT); - qf[122] *= k_f; - qr[122] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); - // reaction 89: C + OH <=> CO + H - k_f = 50000000; - qf[123] *= k_f; - qr[123] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[8] - g_RT[14])); - // reaction 90: CH + OH <=> H + HCO - k_f = 30000000; - qf[124] *= k_f; - qr[124] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[9] - g_RT[16])); - // reaction 91: CH2 + OH <=> CH2O + H - k_f = 20000000; - qf[125] *= k_f; - qr[125] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[10] - g_RT[17])); - // reaction 92: CH2 + OH <=> CH + H2O - k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); - qf[126] *= k_f; - qr[126] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[9] + g_RT[10])); - // reaction 93: CH2(S) + OH <=> CH2O + H - k_f = 30000000; - qf[127] *= k_f; - qr[127] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[11] - g_RT[17])); - // reaction 94: CH3 + OH (+M) <=> CH3OH (+M) - k_f = 2790000000000 * exp((-1.43) * logT - (669.278165520277) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = Corr / k_f * 4e+24 * exp(-5.92 * logT - (1580.10033062682) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.588) * exp(-T * 0.00512820512820513) + - 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[14] *= Corr * k_f; - qr[14] *= Corr * k_f * exp(-(g_RT[4] + g_RT[12] - g_RT[20])) * (refC); - // reaction 95: CH3 + OH <=> CH2 + H2O - k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); - qf[128] *= k_f; - qr[128] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[10] + g_RT[12])); - // reaction 96: CH3 + OH <=> CH2(S) + H2O - k_f = 644000000000 * exp((-1.34) * logT - (713.058015445288) * invT); - qf[129] *= k_f; - qr[129] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[12])); - // reaction 97: CH4 + OH <=> CH3 + H2O - k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); - qf[130] *= k_f; - qr[130] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[12] + g_RT[13])); - // reaction 98: CO + OH <=> CO2 + H - k_f = 47.6 * exp((1.228) * logT - (35.2251666063304) * invT); - qf[131] *= k_f; - qr[131] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[14] - g_RT[15])); - // reaction 99: HCO + OH <=> CO + H2O - k_f = 50000000; - qf[132] *= k_f; - qr[132] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[14] + g_RT[16])); - // reaction 100: CH2O + OH <=> H2O + HCO - k_f = 3430 * exp((1.18) * logT - (-224.93784961471) * invT); - qf[133] *= k_f; - qr[133] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[16] + g_RT[17])); - // reaction 101: CH2OH + OH <=> CH2O + H2O - k_f = 5000000; - qf[134] *= k_f; - qr[134] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[18])); - // reaction 102: CH3O + OH <=> CH2O + H2O - k_f = 5000000; - qf[135] *= k_f; - qr[135] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19])); - // reaction 103: CH3OH + OH <=> CH2OH + H2O - k_f = 1.44 * exp((2) * logT - (-422.701999275965) * invT); - qf[136] *= k_f; - qr[136] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[18] + g_RT[20])); - // reaction 104: CH3OH + OH <=> CH3O + H2O - k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); - qf[137] *= k_f; - qr[137] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[19] + g_RT[20])); - // reaction 105: C2H + OH <=> H + HCCO - k_f = 20000000; - qf[138] *= k_f; - qr[138] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[21] - g_RT[27])); - // reaction 106: C2H2 + OH <=> CH2CO + H - k_f = 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); - qf[139] *= k_f; - qr[139] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[28])); - // reaction 107: C2H2 + OH <=> H + HCCOH - k_f = 0.504 * exp((2.3) * logT - (6793.42498836372) * invT); - qf[140] *= k_f; - qr[140] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[29])); - // reaction 108: C2H2 + OH <=> C2H + H2O - k_f = 33.7 * exp((2) * logT - (7045.03332126608) * invT); - qf[141] *= k_f; - qr[141] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[21] + g_RT[22])); - // reaction 109: C2H2 + OH <=> CH3 + CO - k_f = 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); - qf[142] *= k_f; - qr[142] *= k_f * exp(-(g_RT[4] - g_RT[12] - g_RT[14] + g_RT[22])); - // reaction 110: C2H3 + OH <=> C2H2 + H2O - k_f = 5000000; - qf[143] *= k_f; - qr[143] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[23])); - // reaction 111: C2H4 + OH <=> C2H3 + H2O - k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); - qf[144] *= k_f; - qr[144] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[23] + g_RT[24])); - // reaction 112: C2H6 + OH <=> C2H5 + H2O - k_f = 3.54 * exp((2.12) * logT - (437.798499250106) * invT); - qf[145] *= k_f; - qr[145] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[25] + g_RT[26])); - // reaction 113: CH2CO + OH <=> H2O + HCCO - k_f = 7500000 * exp(-(1006.43333160944) * invT); - qf[146] *= k_f; - qr[146] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[27] + g_RT[28])); - // reaction 114: 2 HO2 <=> H2O2 + O2 - k_f = 130000 * exp(-(-820.243165261693) * invT); - qf[147] *= k_f; - qr[147] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); - // reaction 115: 2 HO2 <=> H2O2 + O2 - k_f = 420000000 * exp(-(6038.59998965664) * invT); - qf[148] *= k_f; - qr[148] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); - // reaction 116: CH2 + HO2 <=> CH2O + OH - k_f = 20000000; - qf[149] *= k_f; - qr[149] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[10] - g_RT[17])); - // reaction 117: CH3 + HO2 <=> CH4 + O2 - k_f = 1000000; - qf[150] *= k_f; - qr[150] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[12] - g_RT[13])); - // reaction 118: CH3 + HO2 <=> CH3O + OH - k_f = 37800000; - qf[151] *= k_f; - qr[151] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[12] - g_RT[19])); - // reaction 119: CO + HO2 <=> CO2 + OH - k_f = 150000000 * exp(-(11875.9133129914) * invT); - qf[152] *= k_f; - qr[152] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[14] - g_RT[15])); - // reaction 120: CH2O + HO2 <=> H2O2 + HCO - k_f = 5.6 * exp((2) * logT - (6038.59998965664) * invT); - qf[153] *= k_f; - qr[153] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[16] + g_RT[17])); - // reaction 121: C + O2 <=> CO + O - k_f = 58000000 * exp(-(289.852799503519) * invT); - qf[154] *= k_f; - qr[154] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[8] - g_RT[14])); - // reaction 122: C + CH2 <=> C2H + H - k_f = 50000000; - qf[155] *= k_f; - qr[155] *= k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[10] - g_RT[21])); - // reaction 123: C + CH3 <=> C2H2 + H - k_f = 50000000; - qf[156] *= k_f; - qr[156] *= k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[12] - g_RT[22])); - // reaction 124: CH + O2 <=> HCO + O - k_f = 67100000; - qf[157] *= k_f; - qr[157] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[16])); - // reaction 125: CH + H2 <=> CH2 + H - k_f = 108000000 * exp(-(1565.00383065268) * invT); - qf[158] *= k_f; - qr[158] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[9] - g_RT[10])); - // reaction 126: CH + H2O <=> CH2O + H - k_f = 5710000 * exp(-(-379.928582682563) * invT); - qf[159] *= k_f; - qr[159] *= k_f * exp(-(-g_RT[1] + g_RT[5] + g_RT[9] - g_RT[17])); - // reaction 127: CH + CH2 <=> C2H2 + H - k_f = 40000000; - qf[160] *= k_f; - qr[160] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[10] - g_RT[22])); - // reaction 128: CH + CH3 <=> C2H3 + H - k_f = 30000000; - qf[161] *= k_f; - qr[161] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[12] - g_RT[23])); - // reaction 129: CH + CH4 <=> C2H4 + H - k_f = 60000000; - qf[162] *= k_f; - qr[162] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[13] - g_RT[24])); - // reaction 130: CH + CO (+M) <=> HCCO (+M) - k_f = 50000000; - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 2.69e+16 * exp(-3.74 * logT - (974.227464997937) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4243) * exp(-T * 0.00421940928270042) + - 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[15] *= Corr * k_f; - qr[15] *= Corr * k_f * exp(-(g_RT[9] + g_RT[14] - g_RT[27])) * (refC); - // reaction 131: CH + CO2 <=> CO + HCO - k_f = 190000000 * exp(-(7946.79758638813) * invT); - qf[163] *= k_f; - qr[163] *= k_f * exp(-(g_RT[9] - g_RT[14] + g_RT[15] - g_RT[16])); - // reaction 132: CH + CH2O <=> CH2CO + H - k_f = 94600000 * exp(-(-259.156582889431) * invT); - qf[164] *= k_f; - qr[164] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[17] - g_RT[28])); - // reaction 133: CH + HCCO <=> C2H2 + CO - k_f = 50000000; - qf[165] *= k_f; - qr[165] *= k_f * exp(-(g_RT[9] - g_RT[14] - g_RT[22] + g_RT[27])); - // reaction 134: CH2 + O2 => CO + H + OH - k_f = 5000000 * exp(-(754.82499870708) * invT); - qf[166] *= k_f; - qr[166] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[10] - g_RT[14])) * - (refCinv); - // reaction 135: CH2 + H2 <=> CH3 + H - k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); - qf[167] *= k_f; - qr[167] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[10] - g_RT[12])); - // reaction 136: 2 CH2 <=> C2H2 + H2 - k_f = 1600000000 * exp(-(6010.41985637157) * invT); - qf[168] *= k_f; - qr[168] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[10] - g_RT[22])); - // reaction 137: CH2 + CH3 <=> C2H4 + H - k_f = 40000000; - qf[169] *= k_f; - qr[169] *= k_f * exp(-(-g_RT[1] + g_RT[10] + g_RT[12] - g_RT[24])); - // reaction 138: CH2 + CH4 <=> 2 CH3 - k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); - qf[170] *= k_f; - qr[170] *= k_f * exp(-(g_RT[10] - 2.000000 * g_RT[12] + g_RT[13])); - // reaction 139: CH2 + CO (+M) <=> CH2CO (+M) - k_f = 810000 * exp((0.5) * logT - (2269.50716277929) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.32224388449) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4093) * exp(-T * 0.00363636363636364) + - 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[16] *= Corr * k_f; - qr[16] *= Corr * k_f * exp(-(g_RT[10] + g_RT[14] - g_RT[28])) * (refC); - // reaction 140: CH2 + HCCO <=> C2H3 + CO - k_f = 30000000; - qf[171] *= k_f; - qr[171] *= k_f * exp(-(g_RT[10] - g_RT[14] - g_RT[23] + g_RT[27])); - // reaction 141: CH2(S) + N2 <=> CH2 + N2 - k_f = 15000000 * exp(-(301.929999482832) * invT); - qf[172] *= k_f; - qr[172] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[47] - g_RT[47])); - // reaction 142: AR + CH2(S) <=> AR + CH2 - k_f = 9000000 * exp(-(301.929999482832) * invT); - qf[173] *= k_f; - qr[173] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[48] - g_RT[48])); - // reaction 143: CH2(S) + O2 <=> CO + H + OH - k_f = 28000000; - qf[174] *= k_f; - qr[174] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[11] - g_RT[14])) * - (refCinv); - // reaction 144: CH2(S) + O2 <=> CO + H2O - k_f = 12000000; - qf[175] *= k_f; - qr[175] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[11] - g_RT[14])); - // reaction 145: CH2(S) + H2 <=> CH3 + H - k_f = 70000000; - qf[176] *= k_f; - qr[176] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[11] - g_RT[12])); - // reaction 146: CH2(S) + H2O (+M) <=> CH3OH (+M) - k_f = 482000000000 * exp((-1.16) * logT - (576.183082346404) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = Corr / k_f * 1.88e+26 * exp(-6.36 * logT - (2536.21199565579) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.3973) * exp(-T * 0.00480769230769231) + - 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[17] *= Corr * k_f; - qr[17] *= Corr * k_f * exp(-(g_RT[5] + g_RT[11] - g_RT[20])) * (refC); - // reaction 147: CH2(S) + H2O <=> CH2 + H2O - k_f = 30000000; - qf[177] *= k_f; - qr[177] *= k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[10] + g_RT[11])); - // reaction 148: CH2(S) + CH3 <=> C2H4 + H - k_f = 12000000 * exp(-(-286.83349950869) * invT); - qf[178] *= k_f; - qr[178] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[12] - g_RT[24])); - // reaction 149: CH2(S) + CH4 <=> 2 CH3 - k_f = 16000000 * exp(-(-286.83349950869) * invT); - qf[179] *= k_f; - qr[179] *= k_f * exp(-(g_RT[11] - 2.000000 * g_RT[12] + g_RT[13])); - // reaction 150: CH2(S) + CO <=> CH2 + CO - k_f = 9000000; - qf[180] *= k_f; - qr[180] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[14] - g_RT[14])); - // reaction 151: CH2(S) + CO2 <=> CH2 + CO2 - k_f = 7000000; - qf[181] *= k_f; - qr[181] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[15] - g_RT[15])); - // reaction 152: CH2(S) + CO2 <=> CH2O + CO - k_f = 14000000; - qf[182] *= k_f; - qr[182] *= k_f * exp(-(g_RT[11] - g_RT[14] + g_RT[15] - g_RT[17])); - // reaction 153: C2H6 + CH2(S) <=> C2H5 + CH3 - k_f = 40000000 * exp(-(-276.769166192596) * invT); - qf[183] *= k_f; - qr[183] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[25] + g_RT[26])); - // reaction 154: CH3 + O2 <=> CH3O + O - k_f = 35600000 * exp(-(15338.0439737279) * invT); - qf[184] *= k_f; - qr[184] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[19])); - // reaction 155: CH3 + O2 <=> CH2O + OH - k_f = 2310000 * exp(-(10222.8465658229) * invT); - qf[185] *= k_f; - qr[185] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[17])); - // reaction 156: CH3 + H2O2 <=> CH4 + HO2 - k_f = 0.0245 * exp((2.47) * logT - (2606.66232886845) * invT); - qf[186] *= k_f; - qr[186] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[12] - g_RT[13])); - // reaction 157: 2 CH3 (+M) <=> C2H6 (+M) - k_f = 67700000000 * exp((-1.18) * logT - (329.103699436287) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 3.4e+29 * exp(-7.03 * logT - (1389.88443095264) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.381) * exp(-T * 0.0136612021857923) + - 0.619 * exp(-T * 0.000847457627118644) + exp(-9999 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[18] *= Corr * k_f; - qr[18] *= Corr * k_f * exp(-(2.000000 * g_RT[12] - g_RT[26])) * (refC); - // reaction 158: 2 CH3 <=> C2H5 + H - k_f = 6840000 * exp((0.1) * logT - (5334.09665753003) * invT); - qf[187] *= k_f; - qr[187] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[12] - g_RT[25])); - // reaction 159: CH3 + HCO <=> CH4 + CO - k_f = 26480000; - qf[188] *= k_f; - qr[188] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[14] + g_RT[16])); - // reaction 160: CH2O + CH3 <=> CH4 + HCO - k_f = 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); - qf[189] *= k_f; - qr[189] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[16] + g_RT[17])); - // reaction 161: CH3 + CH3OH <=> CH2OH + CH4 - k_f = 30 * exp((1.5) * logT - (5001.97365809891) * invT); - qf[190] *= k_f; - qr[190] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[18] + g_RT[20])); - // reaction 162: CH3 + CH3OH <=> CH3O + CH4 - k_f = 10 * exp((1.5) * logT - (5001.97365809891) * invT); - qf[191] *= k_f; - qr[191] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[19] + g_RT[20])); - // reaction 163: C2H4 + CH3 <=> C2H3 + CH4 - k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); - qf[192] *= k_f; - qr[192] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[23] + g_RT[24])); - // reaction 164: C2H6 + CH3 <=> C2H5 + CH4 - k_f = 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); - qf[193] *= k_f; - qr[193] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[25] + g_RT[26])); - // reaction 165: HCO + H2O <=> CO + H + H2O - k_f = 1500000000000 * exp((-1) * logT - (8554.68331868023) * invT); - qf[44] *= k_f; - qr[44] *= k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * (refCinv); - // reaction 166: HCO + M <=> CO + H + M - k_f = 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); - Corr = mixture + sc[0] + (-1) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - qf[45] *= Corr * k_f; - qr[45] *= Corr * k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * (refCinv); - // reaction 167: HCO + O2 <=> CO + HO2 - k_f = 13450000 * exp(-(201.286666321888) * invT); - qf[194] *= k_f; - qr[194] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[14] + g_RT[16])); - // reaction 168: CH2OH + O2 <=> CH2O + HO2 - k_f = 18000000 * exp(-(452.894999224248) * invT); - qf[195] *= k_f; - qr[195] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[18])); - // reaction 169: CH3O + O2 <=> CH2O + HO2 - k_f = 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); - qf[196] *= k_f; - qr[196] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[19])); - // reaction 170: C2H + O2 <=> CO + HCO - k_f = 10000000 * exp(-(-379.928582682563) * invT); - qf[197] *= k_f; - qr[197] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[16] + g_RT[21])); - // reaction 171: C2H + H2 <=> C2H2 + H - k_f = 56800 * exp((0.9) * logT - (1002.91081494881) * invT); - qf[198] *= k_f; - qr[198] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[21] - g_RT[22])); - // reaction 172: C2H3 + O2 <=> CH2O + HCO - k_f = 45800000000 * exp((-1.39) * logT - (510.76491579179) * invT); - qf[199] *= k_f; - qr[199] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[17] + g_RT[23])); - // reaction 173: C2H4 (+M) <=> C2H2 + H2 (+M) - k_f = 8000000000000 * exp((0.44) * logT - (43664.1100918755) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 1.58e+45 * exp(-9.3 * logT - (49214.5899157016) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2655) * exp(-T * 0.00555555555555556) + - 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[19] *= Corr * k_f; - qr[19] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[22] + g_RT[24])) * (refCinv); - // reaction 174: C2H5 + O2 <=> C2H4 + HO2 - k_f = 840000 * exp(-(1949.96457999329) * invT); - qf[200] *= k_f; - qr[200] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[24] + g_RT[25])); - // reaction 175: HCCO + O2 <=> 2 CO + OH - k_f = 3200000 * exp(-(429.747032597231) * invT); - qf[201] *= k_f; - qr[201] *= k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[14] + g_RT[27])) * - (refCinv); - // reaction 176: 2 HCCO <=> C2H2 + 2 CO - k_f = 10000000; - qf[202] *= k_f; - qr[202] *= k_f * - exp(-(-2.000000 * g_RT[14] - g_RT[22] + 2.000000 * g_RT[27])) * - (refCinv); - // reaction 177: N + NO <=> N2 + O - k_f = 27000000 * exp(-(178.641916360675) * invT); - qf[203] *= k_f; - qr[203] *= k_f * exp(-(-g_RT[2] + g_RT[30] + g_RT[35] - g_RT[47])); - // reaction 178: N + O2 <=> NO + O - k_f = 9000 * exp((1) * logT - (3270.90832773068) * invT); - qf[204] *= k_f; - qr[204] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[30] - g_RT[35])); - // reaction 179: N + OH <=> H + NO - k_f = 33600000 * exp(-(193.738416334817) * invT); - qf[205] *= k_f; - qr[205] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[30] - g_RT[35])); - // reaction 180: N2O + O <=> N2 + O2 - k_f = 1400000 * exp(-(5439.77215734902) * invT); - qf[206] *= k_f; - qr[206] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[37] - g_RT[47])); - // reaction 181: N2O + O <=> 2 NO - k_f = 29000000 * exp(-(11649.4658133793) * invT); - qf[207] *= k_f; - qr[207] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[35] + g_RT[37])); - // reaction 182: H + N2O <=> N2 + OH - k_f = 387000000 * exp(-(9500.73065039311) * invT); - qf[208] *= k_f; - qr[208] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[37] - g_RT[47])); - // reaction 183: N2O + OH <=> HO2 + N2 - k_f = 2000000 * exp(-(10597.7429818474) * invT); - qf[209] *= k_f; - qr[209] *= k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[37] - g_RT[47])); - // reaction 184: N2O (+M) <=> N2 + O (+M) - k_f = 79100000000 * exp(-(28190.1976183804) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.375) * sc[48]; - redP = Corr / k_f * 637000000 * exp(-(28502.1919511793) * invT); - Corr = redP / (1. + redP); - qf[27] *= Corr * k_f; - qr[27] *= Corr * k_f * exp(-(-g_RT[2] + g_RT[37] - g_RT[47])) * (refCinv); - // reaction 185: HO2 + NO <=> NO2 + OH - k_f = 2110000 * exp(-(-241.543999586265) * invT); - qf[210] *= k_f; - qr[210] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[35] - g_RT[36])); - // reaction 186: NO + O + M <=> NO2 + M - k_f = 106000000 * exp((-1.41) * logT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[46] *= Corr * k_f; - qr[46] *= Corr * k_f * exp(-(g_RT[2] + g_RT[35] - g_RT[36])) * (refC); - // reaction 187: NO2 + O <=> NO + O2 - k_f = 3900000 * exp(-(-120.771999793133) * invT); - qf[211] *= k_f; - qr[211] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[35] + g_RT[36])); - // reaction 188: H + NO2 <=> NO + OH - k_f = 132000000 * exp(-(181.157999689699) * invT); - qf[212] *= k_f; - qr[212] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[35] + g_RT[36])); - // reaction 189: NH + O <=> H + NO - k_f = 40000000; - qf[213] *= k_f; - qr[213] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[31] - g_RT[35])); - // reaction 190: H + NH <=> H2 + N - k_f = 32000000 * exp(-(166.061499715557) * invT); - qf[214] *= k_f; - qr[214] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[30] + g_RT[31])); - // reaction 191: NH + OH <=> H + HNO - k_f = 20000000; - qf[215] *= k_f; - qr[215] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[31] - g_RT[38])); - // reaction 192: NH + OH <=> H2O + N - k_f = 2000 * exp((1.2) * logT); - qf[216] *= k_f; - qr[216] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[30] + g_RT[31])); - // reaction 193: NH + O2 <=> HNO + O - k_f = 0.461 * exp((2) * logT - (3270.90832773068) * invT); - qf[217] *= k_f; - qr[217] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[31] - g_RT[38])); - // reaction 194: NH + O2 <=> NO + OH - k_f = 1.28 * exp((1.5) * logT - (50.321666580472) * invT); - qf[218] *= k_f; - qr[218] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[31] - g_RT[35])); - // reaction 195: N + NH <=> H + N2 - k_f = 15000000; - qf[219] *= k_f; - qr[219] *= k_f * exp(-(-g_RT[1] + g_RT[30] + g_RT[31] - g_RT[47])); - // reaction 196: H2O + NH <=> H2 + HNO - k_f = 20000000 * exp(-(6969.55082139537) * invT); - qf[220] *= k_f; - qr[220] *= k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[31] - g_RT[38])); - // reaction 197: NH + NO <=> N2 + OH - k_f = 21600000 * exp((-0.23) * logT); - qf[221] *= k_f; - qr[221] *= k_f * exp(-(-g_RT[4] + g_RT[31] + g_RT[35] - g_RT[47])); - // reaction 198: NH + NO <=> H + N2O - k_f = 365000000 * exp((-0.45) * logT); - qf[222] *= k_f; - qr[222] *= k_f * exp(-(-g_RT[1] + g_RT[31] + g_RT[35] - g_RT[37])); - // reaction 199: NH2 + O <=> NH + OH - k_f = 3000000; - qf[223] *= k_f; - qr[223] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[31] + g_RT[32])); - // reaction 200: NH2 + O <=> H + HNO - k_f = 39000000; - qf[224] *= k_f; - qr[224] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[32] - g_RT[38])); - // reaction 201: H + NH2 <=> H2 + NH - k_f = 40000000 * exp(-(1836.74083018723) * invT); - qf[225] *= k_f; - qr[225] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[31] + g_RT[32])); - // reaction 202: NH2 + OH <=> H2O + NH - k_f = 90 * exp((1.5) * logT - (-231.479666270171) * invT); - qf[226] *= k_f; - qr[226] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[31] + g_RT[32])); - // reaction 203: NNH <=> H + N2 - k_f = 330000000; - qf[227] *= k_f; - qr[227] *= k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * (refCinv); - // reaction 204: NNH + M <=> H + N2 + M - k_f = 130000000 * exp((-0.11) * logT - (2506.0189957075) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[47] *= Corr * k_f; - qr[47] *= Corr * k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * (refCinv); - // reaction 205: NNH + O2 <=> HO2 + N2 - k_f = 5000000; - qf[228] *= k_f; - qr[228] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[34] - g_RT[47])); - // reaction 206: NNH + O <=> N2 + OH - k_f = 25000000; - qf[229] *= k_f; - qr[229] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[34] - g_RT[47])); - // reaction 207: NNH + O <=> NH + NO - k_f = 70000000; - qf[230] *= k_f; - qr[230] *= k_f * exp(-(g_RT[2] - g_RT[31] + g_RT[34] - g_RT[35])); - // reaction 208: H + NNH <=> H2 + N2 - k_f = 50000000; - qf[231] *= k_f; - qr[231] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[34] - g_RT[47])); - // reaction 209: NNH + OH <=> H2O + N2 - k_f = 20000000; - qf[232] *= k_f; - qr[232] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[34] - g_RT[47])); - // reaction 210: CH3 + NNH <=> CH4 + N2 - k_f = 25000000; - qf[233] *= k_f; - qr[233] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[34] - g_RT[47])); - // reaction 211: H + NO + M <=> HNO + M - k_f = 44800000 * exp((-1.32) * logT - (372.380332695493) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[48] *= Corr * k_f; - qr[48] *= Corr * k_f * exp(-(g_RT[1] + g_RT[35] - g_RT[38])) * (refC); - // reaction 212: HNO + O <=> NO + OH - k_f = 25000000; - qf[234] *= k_f; - qr[234] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[35] + g_RT[38])); - // reaction 213: H + HNO <=> H2 + NO - k_f = 900000 * exp((0.72) * logT - (332.122999431115) * invT); - qf[235] *= k_f; - qr[235] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[35] + g_RT[38])); - // reaction 214: HNO + OH <=> H2O + NO - k_f = 13 * exp((1.9) * logT - (-478.055832514484) * invT); - qf[236] *= k_f; - qr[236] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[38])); - // reaction 215: HNO + O2 <=> HO2 + NO - k_f = 10000000 * exp(-(6541.81665546136) * invT); - qf[237] *= k_f; - qr[237] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[35] + g_RT[38])); - // reaction 216: CN + O <=> CO + N - k_f = 77000000; - qf[238] *= k_f; - qr[238] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[30] + g_RT[39])); - // reaction 217: CN + OH <=> H + NCO - k_f = 40000000; - qf[239] *= k_f; - qr[239] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[39] - g_RT[46])); - // reaction 218: CN + H2O <=> HCN + OH - k_f = 8000000 * exp(-(3753.99632690321) * invT); - qf[240] *= k_f; - qr[240] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[39] - g_RT[40])); - // reaction 219: CN + O2 <=> NCO + O - k_f = 6140000 * exp(-(-221.415332954077) * invT); - qf[241] *= k_f; - qr[241] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[39] - g_RT[46])); - // reaction 220: CN + H2 <=> H + HCN - k_f = 0.295 * exp((2.45) * logT - (1127.20533140257) * invT); - qf[242] *= k_f; - qr[242] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[39] - g_RT[40])); - // reaction 221: NCO + O <=> CO + NO - k_f = 23500000; - qf[243] *= k_f; - qr[243] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[35] + g_RT[46])); - // reaction 222: H + NCO <=> CO + NH - k_f = 54000000; - qf[244] *= k_f; - qr[244] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[31] + g_RT[46])); - // reaction 223: NCO + OH <=> CO + H + NO - k_f = 2500000; - qf[245] *= k_f; - qr[245] *= k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[14] - g_RT[35] + g_RT[46])) * - (refCinv); - // reaction 224: N + NCO <=> CO + N2 - k_f = 20000000; - qf[246] *= k_f; - qr[246] *= k_f * exp(-(-g_RT[14] + g_RT[30] + g_RT[46] - g_RT[47])); - // reaction 225: NCO + O2 <=> CO2 + NO - k_f = 2000000 * exp(-(10064.3333160944) * invT); - qf[247] *= k_f; - qr[247] *= k_f * exp(-(g_RT[3] - g_RT[15] - g_RT[35] + g_RT[46])); - // reaction 226: NCO + M <=> CO + N + M - k_f = 310000000 * exp(-(27198.8607867451) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[49] *= Corr * k_f; - qr[49] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[30] + g_RT[46])) * (refCinv); - // reaction 227: NCO + NO <=> CO + N2O - k_f = 190000000000 * exp((-1.52) * logT - (372.380332695493) * invT); - qf[248] *= k_f; - qr[248] *= k_f * exp(-(-g_RT[14] + g_RT[35] - g_RT[37] + g_RT[46])); - // reaction 228: NCO + NO <=> CO2 + N2 - k_f = 3800000000000 * exp((-2) * logT - (402.573332643776) * invT); - qf[249] *= k_f; - qr[249] *= k_f * exp(-(-g_RT[15] + g_RT[35] + g_RT[46] - g_RT[47])); - // reaction 229: HCN + M <=> CN + H + M - k_f = 1.04e+23 * exp((-3.3) * logT - (63707.2298908775) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[50] *= Corr * k_f; - qr[50] *= Corr * k_f * exp(-(-g_RT[1] - g_RT[39] + g_RT[40])) * (refCinv); - // reaction 230: HCN + O <=> H + NCO - k_f = 0.0203 * exp((2.64) * logT - (2506.0189957075) * invT); - qf[250] *= k_f; - qr[250] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[40] - g_RT[46])); - // reaction 231: HCN + O <=> CO + NH - k_f = 0.00507 * exp((2.64) * logT - (2506.0189957075) * invT); - qf[251] *= k_f; - qr[251] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[31] + g_RT[40])); - // reaction 232: HCN + O <=> CN + OH - k_f = 3910 * exp((1.58) * logT - (13385.5633104055) * invT); - qf[252] *= k_f; - qr[252] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[39] + g_RT[40])); - // reaction 233: HCN + OH <=> H + HOCN - k_f = 1.1 * exp((2.03) * logT - (6728.0068218091) * invT); - qf[253] *= k_f; - qr[253] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[44])); - // reaction 234: HCN + OH <=> H + HNCO - k_f = 0.0044 * exp((2.26) * logT - (3220.58666115021) * invT); - qf[254] *= k_f; - qr[254] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[45])); - // reaction 235: HCN + OH <=> CO + NH2 - k_f = 0.00016 * exp((2.56) * logT - (4528.94999224248) * invT); - qf[255] *= k_f; - qr[255] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[32] + g_RT[40])); - // reaction 236: H + HCN (+M) <=> H2CN (+M) - k_f = 33000000; - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = - Corr / k_f * 140000000000000 * exp(-3.4 * logT - (956.111665028967) * invT); - Corr = redP / (1. + redP); - qf[28] *= Corr * k_f; - qr[28] *= Corr * k_f * exp(-(g_RT[1] + g_RT[40] - g_RT[41])) * (refC); - // reaction 237: H2CN + N <=> CH2 + N2 - k_f = 60000000 * exp(-(201.286666321888) * invT); - qf[256] *= k_f; - qr[256] *= k_f * exp(-(-g_RT[10] + g_RT[30] + g_RT[41] - g_RT[47])); - // reaction 238: C + N2 <=> CN + N - k_f = 63000000 * exp(-(23158.0309603332) * invT); - qf[257] *= k_f; - qr[257] *= k_f * exp(-(g_RT[8] - g_RT[30] - g_RT[39] + g_RT[47])); - // reaction 239: CH + N2 <=> HCN + N - k_f = 3120 * exp((0.88) * logT - (10129.751482649) * invT); - qf[258] *= k_f; - qr[258] *= k_f * exp(-(g_RT[9] - g_RT[30] - g_RT[40] + g_RT[47])); - // reaction 240: CH + N2 (+M) <=> HCNN (+M) - k_f = 3100000 * exp((0.15) * logT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = - Corr / k_f * 13000000000000 * exp(-3.16 * logT - (372.380332695493) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.333) * exp(-T * 0.00425531914893617) + - 0.667 * exp(-T * 0.000472366556447804) + exp(-4536 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[20] *= Corr * k_f; - qr[20] *= Corr * k_f * exp(-(g_RT[9] - g_RT[42] + g_RT[47])) * (refC); - // reaction 241: CH2 + N2 <=> HCN + NH - k_f = 10000000 * exp(-(37238.0332695493) * invT); - qf[259] *= k_f; - qr[259] *= k_f * exp(-(g_RT[10] - g_RT[31] - g_RT[40] + g_RT[47])); - // reaction 242: CH2(S) + N2 <=> HCN + NH - k_f = 100000 * exp(-(32709.0832773068) * invT); - qf[260] *= k_f; - qr[260] *= k_f * exp(-(g_RT[11] - g_RT[31] - g_RT[40] + g_RT[47])); - // reaction 243: C + NO <=> CN + O - k_f = 19000000; - qf[261] *= k_f; - qr[261] *= k_f * exp(-(-g_RT[2] + g_RT[8] + g_RT[35] - g_RT[39])); - // reaction 244: C + NO <=> CO + N - k_f = 29000000; - qf[262] *= k_f; - qr[262] *= k_f * exp(-(g_RT[8] - g_RT[14] - g_RT[30] + g_RT[35])); - // reaction 245: CH + NO <=> HCN + O - k_f = 41000000; - qf[263] *= k_f; - qr[263] *= k_f * exp(-(-g_RT[2] + g_RT[9] + g_RT[35] - g_RT[40])); - // reaction 246: CH + NO <=> H + NCO - k_f = 16200000; - qf[264] *= k_f; - qr[264] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[35] - g_RT[46])); - // reaction 247: CH + NO <=> HCO + N - k_f = 24600000; - qf[265] *= k_f; - qr[265] *= k_f * exp(-(g_RT[9] - g_RT[16] - g_RT[30] + g_RT[35])); - // reaction 248: CH2 + NO <=> H + HNCO - k_f = 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); - qf[266] *= k_f; - qr[266] *= k_f * exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[45])); - // reaction 249: CH2 + NO <=> HCN + OH - k_f = 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); - qf[267] *= k_f; - qr[267] *= k_f * exp(-(-g_RT[4] + g_RT[10] + g_RT[35] - g_RT[40])); - // reaction 250: CH2 + NO <=> H + HCNO - k_f = 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); - qf[268] *= k_f; - qr[268] *= k_f * exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[43])); - // reaction 251: CH2(S) + NO <=> H + HNCO - k_f = 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); - qf[269] *= k_f; - qr[269] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[45])); - // reaction 252: CH2(S) + NO <=> HCN + OH - k_f = 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); - qf[270] *= k_f; - qr[270] *= k_f * exp(-(-g_RT[4] + g_RT[11] + g_RT[35] - g_RT[40])); - // reaction 253: CH2(S) + NO <=> H + HCNO - k_f = 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); - qf[271] *= k_f; - qr[271] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[43])); - // reaction 254: CH3 + NO <=> H2O + HCN - k_f = 96000000 * exp(-(14492.6399751759) * invT); - qf[272] *= k_f; - qr[272] *= k_f * exp(-(-g_RT[5] + g_RT[12] + g_RT[35] - g_RT[40])); - // reaction 255: CH3 + NO <=> H2CN + OH - k_f = 1000000 * exp(-(10944.9624812527) * invT); - qf[273] *= k_f; - qr[273] *= k_f * exp(-(-g_RT[4] + g_RT[12] + g_RT[35] - g_RT[41])); - // reaction 256: HCNN + O <=> CO + H + N2 - k_f = 22000000; - qf[274] *= k_f; - qr[274] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[14] + g_RT[42] - g_RT[47])) * - (refCinv); - // reaction 257: HCNN + O <=> HCN + NO - k_f = 2000000; - qf[275] *= k_f; - qr[275] *= k_f * exp(-(g_RT[2] - g_RT[35] - g_RT[40] + g_RT[42])); - // reaction 258: HCNN + O2 <=> HCO + N2 + O - k_f = 12000000; - qf[276] *= k_f; - qr[276] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[16] + g_RT[42] - g_RT[47])) * - (refCinv); - // reaction 259: HCNN + OH <=> H + HCO + N2 - k_f = 12000000; - qf[277] *= k_f; - qr[277] *= k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[16] + g_RT[42] - g_RT[47])) * - (refCinv); - // reaction 260: H + HCNN <=> CH2 + N2 - k_f = 100000000; - qf[278] *= k_f; - qr[278] *= k_f * exp(-(g_RT[1] - g_RT[10] + g_RT[42] - g_RT[47])); - // reaction 261: HNCO + O <=> CO2 + NH - k_f = 98 * exp((1.41) * logT - (4277.34165934012) * invT); - qf[279] *= k_f; - qr[279] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[31] + g_RT[45])); - // reaction 262: HNCO + O <=> CO + HNO - k_f = 150 * exp((1.57) * logT - (22141.5332954077) * invT); - qf[280] *= k_f; - qr[280] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[38] + g_RT[45])); - // reaction 263: HNCO + O <=> NCO + OH - k_f = 2.2 * exp((2.11) * logT - (5736.6699901738) * invT); - qf[281] *= k_f; - qr[281] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[46])); - // reaction 264: H + HNCO <=> CO + NH2 - k_f = 22.5 * exp((1.7) * logT - (1912.22333005793) * invT); - qf[282] *= k_f; - qr[282] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[45])); - // reaction 265: H + HNCO <=> H2 + NCO - k_f = 0.105 * exp((2.5) * logT - (6692.78165520277) * invT); - qf[283] *= k_f; - qr[283] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[45] - g_RT[46])); - // reaction 266: HNCO + OH <=> H2O + NCO - k_f = 33 * exp((1.5) * logT - (1811.57999689699) * invT); - qf[284] *= k_f; - qr[284] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[45] - g_RT[46])); - // reaction 267: HNCO + OH <=> CO2 + NH2 - k_f = 3.3 * exp((1.5) * logT - (1811.57999689699) * invT); - qf[285] *= k_f; - qr[285] *= k_f * exp(-(g_RT[4] - g_RT[15] - g_RT[32] + g_RT[45])); - // reaction 268: HNCO + M <=> CO + NH + M - k_f = 11800000000 * exp(-(42632.5159269759) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[51] *= Corr * k_f; - qr[51] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[31] + g_RT[45])) * (refCinv); - // reaction 269: H + HCNO <=> H + HNCO - k_f = 2100000000 * exp((-0.69) * logT - (1434.16749754345) * invT); - qf[286] *= k_f; - qr[286] *= k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[43] - g_RT[45])); - // reaction 270: H + HCNO <=> HCN + OH - k_f = 270000 * exp((0.18) * logT - (1066.81933150601) * invT); - qf[287] *= k_f; - qr[287] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[40] + g_RT[43])); - // reaction 271: H + HCNO <=> CO + NH2 - k_f = 170000000 * exp((-0.75) * logT - (1454.29616417564) * invT); - qf[288] *= k_f; - qr[288] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[43])); - // reaction 272: H + HOCN <=> H + HNCO - k_f = 20 * exp((2) * logT - (1006.43333160944) * invT); - qf[289] *= k_f; - qr[289] *= k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[44] - g_RT[45])); - // reaction 273: HCCO + NO <=> CO + HCNO - k_f = 9000000; - qf[290] *= k_f; - qr[290] *= k_f * exp(-(-g_RT[14] + g_RT[27] + g_RT[35] - g_RT[43])); - // reaction 274: CH3 + N <=> H + H2CN - k_f = 610000000 * exp((-0.31) * logT - (145.932833083369) * invT); - qf[291] *= k_f; - qr[291] *= k_f * exp(-(-g_RT[1] + g_RT[12] + g_RT[30] - g_RT[41])); - // reaction 275: CH3 + N <=> H2 + HCN - k_f = 3700000 * exp((0.15) * logT - (-45.2894999224248) * invT); - qf[292] *= k_f; - qr[292] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[30] - g_RT[40])); - // reaction 276: H + NH3 <=> H2 + NH2 - k_f = 0.54 * exp((2.4) * logT - (4989.3932414538) * invT); - qf[293] *= k_f; - qr[293] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[32] + g_RT[33])); - // reaction 277: NH3 + OH <=> H2O + NH2 - k_f = 50 * exp((1.6) * logT - (480.571915843507) * invT); - qf[294] *= k_f; - qr[294] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[32] + g_RT[33])); - // reaction 278: NH3 + O <=> NH2 + OH - k_f = 9.4 * exp((1.94) * logT - (3250.77966109849) * invT); - qf[295] *= k_f; - qr[295] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[32] + g_RT[33])); - // reaction 279: CO2 + NH <=> CO + HNO - k_f = 10000000 * exp(-(7221.15915429773) * invT); - qf[296] *= k_f; - qr[296] *= k_f * exp(-(-g_RT[14] + g_RT[15] + g_RT[31] - g_RT[38])); - // reaction 280: CN + NO2 <=> NCO + NO - k_f = 6160000000 * exp((-0.752) * logT - (173.609749702628) * invT); - qf[297] *= k_f; - qr[297] *= k_f * exp(-(-g_RT[35] + g_RT[36] + g_RT[39] - g_RT[46])); - // reaction 281: NCO + NO2 <=> CO2 + N2O - k_f = 3250000 * exp(-(-354.767749392327) * invT); - qf[298] *= k_f; - qr[298] *= k_f * exp(-(-g_RT[15] + g_RT[36] - g_RT[37] + g_RT[46])); - // reaction 282: CO2 + N <=> CO + NO - k_f = 3000000 * exp(-(5686.34832359333) * invT); - qf[299] *= k_f; - qr[299] *= k_f * exp(-(-g_RT[14] + g_RT[15] + g_RT[30] - g_RT[35])); - // reaction 283: CH3 + O => CO + H + H2 - k_f = 33700000; - qf[300] *= k_f; - qr[300] *= k_f * exp(-(-g_RT[0] - g_RT[1] + g_RT[2] + g_RT[12] - g_RT[14])) * - (refCinv); - // reaction 284: C2H4 + O <=> CH2CHO + H - k_f = 6.7 * exp((1.83) * logT - (110.707666477038) * invT); - qf[301] *= k_f; - qr[301] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[24] - g_RT[51])); - // reaction 285: C2H5 + O <=> CH3CHO + H - k_f = 109600000; - qf[302] *= k_f; - qr[302] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[25] - g_RT[52])); - // reaction 286: HO2 + OH <=> H2O + O2 - k_f = 5000000000 * exp(-(8720.74481839579) * invT); - qf[303] *= k_f; - qr[303] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])); - // reaction 287: CH3 + OH => CH2O + H2 - k_f = 8000 * exp((0.5) * logT - (-883.145248487283) * invT); - qf[304] *= k_f; - qr[304] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[12] - g_RT[17])); - // reaction 288: CH + H2 (+M) <=> CH3 (+M) - k_f = 1970000 * exp((0.43) * logT - (-186.190166347746) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = - Corr / k_f * 48200000000000 * exp(-2.8 * logT - (296.897832824785) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.422) * exp(-T * 0.00819672131147541) + - 0.578 * exp(-T * 0.000394477317554241) + exp(-9365 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[21] *= Corr * k_f; - qr[21] *= Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[12])) * (refC); - // reaction 289: CH2 + O2 => CO2 + 2 H - k_f = 5800000 * exp(-(754.82499870708) * invT); - qf[305] *= k_f; - qr[305] *= k_f * exp(-(-2.000000 * g_RT[1] + g_RT[3] + g_RT[10] - g_RT[15])) * - (refCinv); - // reaction 290: CH2 + O2 <=> CH2O + O - k_f = 2400000 * exp(-(754.82499870708) * invT); - qf[306] *= k_f; - qr[306] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[10] - g_RT[17])); - // reaction 291: 2 CH2 => C2H2 + 2 H - k_f = 200000000 * exp(-(5529.84794052807) * invT); - qf[307] *= k_f; - qr[307] *= k_f * - exp(-(-2.000000 * g_RT[1] + 2.000000 * g_RT[10] - g_RT[22])) * - (refCinv); - // reaction 292: CH2(S) + H2O => CH2O + H2 - k_f = 68200 * exp((0.25) * logT - (-470.507582527413) * invT); - qf[308] *= k_f; - qr[308] *= k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[11] - g_RT[17])); - // reaction 293: C2H3 + O2 <=> CH2CHO + O - k_f = 303000 * exp((0.29) * logT - (5.53538332385192) * invT); - qf[309] *= k_f; - qr[309] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[23] - g_RT[51])); - // reaction 294: C2H3 + O2 <=> C2H2 + HO2 - k_f = 1.337 * exp((1.61) * logT - (-193.235199669012) * invT); - qf[310] *= k_f; - qr[310] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[22] + g_RT[23])); - // reaction 295: CH3CHO + O <=> CH2CHO + OH - k_f = 2920000 * exp(-(909.815731774933) * invT); - qf[311] *= k_f; - qr[311] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[51] + g_RT[52])); - // reaction 296: CH3CHO + O => CH3 + CO + OH - k_f = 2920000 * exp(-(909.815731774933) * invT); - qf[312] *= k_f; - qr[312] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[12] - g_RT[14] + g_RT[52])) * - (refCinv); - // reaction 297: CH3CHO + O2 => CH3 + CO + HO2 - k_f = 30100000 * exp(-(19700.9324662548) * invT); - qf[313] *= k_f; - qr[313] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[12] - g_RT[14] + g_RT[52])) * - (refCinv); - // reaction 298: CH3CHO + H <=> CH2CHO + H2 - k_f = 2050 * exp((1.16) * logT - (1210.23608126035) * invT); - qf[314] *= k_f; - qr[314] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[51] + g_RT[52])); - // reaction 299: CH3CHO + H => CH3 + CO + H2 - k_f = 2050 * exp((1.16) * logT - (1210.23608126035) * invT); - qf[315] *= k_f; - qr[315] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[12] - g_RT[14] + g_RT[52])) * - (refCinv); - // reaction 300: CH3CHO + OH => CH3 + CO + H2O - k_f = 23430 * exp((0.73) * logT - (-560.080149040653) * invT); - qf[316] *= k_f; - qr[316] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[12] - g_RT[14] + g_RT[52])) * - (refCinv); - // reaction 301: CH3CHO + HO2 => CH3 + CO + H2O2 - k_f = 3010000 * exp(-(5999.85230638967) * invT); - qf[317] *= k_f; - qr[317] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[12] - g_RT[14] + g_RT[52])) * - (refCinv); - // reaction 302: CH3CHO + CH3 => CH4 + CO + CH3 - k_f = 2.72 * exp((1.77) * logT - (2979.04266156394) * invT); - qf[52] *= k_f; - qr[52] *= k_f * exp(-(-g_RT[13] - g_RT[14] + g_RT[52])) * (refCinv); - // reaction 303: CH2CO + H (+M) <=> CH2CHO (+M) - k_f = 486500 * exp((0.422) * logT - (-883.145248487283) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 1.012e+30 * exp(-7.63 * logT - (1939.39703001139) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.535) * exp(-T * 0.00497512437810945) + - 0.465 * exp(-T * 0.000564015792442188) + exp(-5333 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[22] *= Corr * k_f; - qr[22] *= Corr * k_f * exp(-(g_RT[1] + g_RT[28] - g_RT[51])) * (refC); - // reaction 304: CH2CHO + O => CH2 + CO2 + H - k_f = 150000000; - qf[318] *= k_f; - qr[318] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[10] - g_RT[15] + g_RT[51])) * - (refCinv); - // reaction 305: CH2CHO + O2 => CH2O + CO + OH - k_f = 18100; - qf[319] *= k_f; - qr[319] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[14] - g_RT[17] + g_RT[51])) * - (refCinv); - // reaction 306: CH2CHO + O2 => 2 HCO + OH - k_f = 23500; - qf[320] *= k_f; - qr[320] *= k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[16] + g_RT[51])) * - (refCinv); - // reaction 307: CH2CHO + H <=> CH3 + HCO - k_f = 22000000; - qf[321] *= k_f; - qr[321] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[16] + g_RT[51])); - // reaction 308: CH2CHO + H <=> CH2CO + H2 - k_f = 11000000; - qf[322] *= k_f; - qr[322] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[28] + g_RT[51])); - // reaction 309: CH2CHO + OH <=> CH2CO + H2O - k_f = 12000000; - qf[323] *= k_f; - qr[323] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[28] + g_RT[51])); - // reaction 310: CH2CHO + OH <=> CH2OH + HCO - k_f = 30100000; - qf[324] *= k_f; - qr[324] *= k_f * exp(-(g_RT[4] - g_RT[16] - g_RT[18] + g_RT[51])); - // reaction 311: C2H5 + CH3 (+M) <=> C3H8 (+M) - k_f = 9430000; - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 2.71e+62 * exp(-16.82 * logT - (6574.52573873866) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.8473) * exp(-T * 0.00343642611683849) + - 0.1527 * exp(-T * 0.000364697301239971) + exp(-7748 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[23] *= Corr * k_f; - qr[23] *= Corr * k_f * exp(-(g_RT[12] + g_RT[25] - g_RT[50])) * (refC); - // reaction 312: C3H8 + O <=> C3H7 + OH - k_f = 0.193 * exp((2.68) * logT - (1869.95313013034) * invT); - qf[325] *= k_f; - qr[325] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[49] + g_RT[50])); - // reaction 313: C3H8 + H <=> C3H7 + H2 - k_f = 1.32 * exp((2.54) * logT - (3399.73179417669) * invT); - qf[326] *= k_f; - qr[326] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[49] + g_RT[50])); - // reaction 314: C3H8 + OH <=> C3H7 + H2O - k_f = 31.6 * exp((1.8) * logT - (470.004365861608) * invT); - qf[327] *= k_f; - qr[327] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[49] + g_RT[50])); - // reaction 315: C3H7 + H2O2 <=> C3H8 + HO2 - k_f = 0.000378 * exp((2.72) * logT - (754.82499870708) * invT); - qf[328] *= k_f; - qr[328] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[49] - g_RT[50])); - // reaction 316: C3H8 + CH3 <=> C3H7 + CH4 - k_f = 9.03e-07 * exp((3.65) * logT - (3600.01202716696) * invT); - qf[329] *= k_f; - qr[329] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[49] + g_RT[50])); - // reaction 317: C2H4 + CH3 (+M) <=> C3H7 (+M) - k_f = 2.55 * exp((1.6) * logT - (2868.3349950869) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 3e+51 * exp(-14.6 * logT - (9143.44681767176) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.8106) * exp(-T * 0.0036101083032491) + - 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[24] *= Corr * k_f; - qr[24] *= Corr * k_f * exp(-(g_RT[12] + g_RT[24] - g_RT[49])) * (refC); - // reaction 318: C3H7 + O <=> C2H5 + CH2O - k_f = 96400000; - qf[330] *= k_f; - qr[330] *= k_f * exp(-(g_RT[2] - g_RT[17] - g_RT[25] + g_RT[49])); - // reaction 319: C3H7 + H (+M) <=> C3H8 (+M) - k_f = 36130000; - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 4.42e+49 * exp(-13.545 * logT - (5715.0316735442) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.685) * exp(-T * 0.002710027100271) + - 0.315 * exp(-T * 0.00030441400304414) + exp(-6667 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[25] *= Corr * k_f; - qr[25] *= Corr * k_f * exp(-(g_RT[1] + g_RT[49] - g_RT[50])) * (refC); - // reaction 320: C3H7 + H <=> C2H5 + CH3 - k_f = 4.06 * exp((2.19) * logT - (447.8628325662) * invT); - qf[331] *= k_f; - qr[331] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[25] + g_RT[49])); - // reaction 321: C3H7 + OH <=> C2H5 + CH2OH - k_f = 24100000; - qf[332] *= k_f; - qr[332] *= k_f * exp(-(g_RT[4] - g_RT[18] - g_RT[25] + g_RT[49])); - // reaction 322: C3H7 + HO2 <=> C3H8 + O2 - k_f = 25500 * exp((0.255) * logT - (-474.533315853851) * invT); - qf[333] *= k_f; - qr[333] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[49] - g_RT[50])); - // reaction 323: C3H7 + HO2 => C2H5 + CH2O + OH - k_f = 24100000; - qf[334] *= k_f; - qr[334] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[17] - g_RT[25] + g_RT[49])) * - (refCinv); - // reaction 324: C3H7 + CH3 <=> 2 C2H5 - k_f = 19270000 * exp((-0.32) * logT); - qf[335] *= k_f; - qr[335] *= k_f * exp(-(g_RT[12] - 2.000000 * g_RT[25] + g_RT[49])); - // reaction 325: CH2F + H <=> CH2(S) + HF - k_f = 110000000; - qf[336] *= k_f; - qr[336] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[53] + g_RT[60])); - // reaction 326: CH2F + H <=> CHF + H2 - k_f = 50000000; - qf[337] *= k_f; - qr[337] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[60] - g_RT[63])); - // reaction 327: CHF3 + H <=> CF3 + H2 - k_f = 7.83 * exp((2.06) * logT - (6189.56498939805) * invT); - qf[338] *= k_f; - qr[338] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[58] - g_RT[62])); - // reaction 328: CHF3 + H <=> CH2F2 + F - k_f = 432 * exp((1.6) * logT - (31697.6177790393) * invT); - qf[339] *= k_f; - qr[339] *= k_f * exp(-(g_RT[1] - g_RT[54] - g_RT[57] + g_RT[58])); - // reaction 329: CHF + H <=> CH + HF - k_f = 65000000; - qf[340] *= k_f; - qr[340] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[53] + g_RT[63])); - // reaction 330: CHF + H <=> CF + H2 - k_f = 230000000; - qf[341] *= k_f; - qr[341] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[63] - g_RT[65])); - // reaction 331: CH + HF <=> CF + H2 - k_f = 20000000; - qf[342] *= k_f; - qr[342] *= k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[53] - g_RT[65])); - // reaction 332: CO + F + M <=> CFO + M - k_f = 30900000 * exp((-1.4) * logT - (-245.066516246898) * invT); - Corr = mixture + sc[0] + (17) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - qf[53] *= Corr * k_f; - qr[53] *= Corr * k_f * exp(-(g_RT[14] + g_RT[54] - g_RT[69])) * (refC); - // reaction 333: CFO + H <=> CO + HF - k_f = 25000000; - qf[343] *= k_f; - qr[343] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[53] + g_RT[69])); - // reaction 334: CH2F + O <=> CHFO + H - k_f = 57000000; - qf[344] *= k_f; - qr[344] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[60] - g_RT[68])); - // reaction 335: CHF2 + O <=> CF2O + H - k_f = 37000000; - qf[345] *= k_f; - qr[345] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[61] - g_RT[67])); - // reaction 336: CF3 + O <=> CF2O + F - k_f = 15400000; - qf[346] *= k_f; - qr[346] *= k_f * exp(-(g_RT[2] - g_RT[54] + g_RT[62] - g_RT[67])); - // reaction 337: CH2F + OH <=> CH2O + HF - k_f = 25000000; - qf[347] *= k_f; - qr[347] *= k_f * exp(-(g_RT[4] - g_RT[17] - g_RT[53] + g_RT[60])); - // reaction 338: CHF2 + OH <=> CHFO + HF - k_f = 10000000; - qf[348] *= k_f; - qr[348] *= k_f * exp(-(g_RT[4] - g_RT[53] + g_RT[61] - g_RT[68])); - // reaction 339: CF3 + OH <=> CF2O + HF - k_f = 14600000 * exp((-0.06) * logT - (-133.855633104055) * invT); - qf[349] *= k_f; - qr[349] *= k_f * exp(-(g_RT[4] - g_RT[53] + g_RT[62] - g_RT[67])); - // reaction 340: HF + M <=> F + H + M - k_f = 31200000 * exp(-(49979.4792477248) * invT); - Corr = mixture; - qf[54] *= Corr * k_f; - qr[54] *= Corr * k_f * exp(-(-g_RT[1] + g_RT[53] - g_RT[54])) * (refCinv); - // reaction 341: F + H2 <=> H + HF - k_f = 2560000 * exp((0.5) * logT - (327.090832773068) * invT); - qf[350] *= k_f; - qr[350] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[53] + g_RT[54])); - // reaction 342: F + OH <=> HF + O - k_f = 20000000; - qf[351] *= k_f; - qr[351] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[53] + g_RT[54])); - // reaction 343: F + HO2 <=> HF + O2 - k_f = 2890000 * exp((0.5) * logT); - qf[352] *= k_f; - qr[352] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[53] + g_RT[54])); - // reaction 344: F + H2O <=> HF + OH - k_f = 1300 * exp((1.5) * logT); - qf[353] *= k_f; - qr[353] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[53] + g_RT[54])); - // reaction 345: F + H2O2 <=> HF + HO2 - k_f = 1730000 * exp((0.5) * logT); - qf[354] *= k_f; - qr[354] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[53] + g_RT[54])); - // reaction 346: CH3F (+M) <=> CH2(S) + HF (+M) - k_f = 100000000000000 * exp(-(42773.4165934012) * invT); - Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + sc[53] + (5) * sc[56] + (5) * sc[57] + (5) * sc[58]; - redP = Corr / k_f * 15000000000 * exp(-(33966.6217251528) * invT); - Corr = redP / (1. + redP); - qf[29] *= Corr * k_f; - qr[29] *= Corr * k_f * exp(-(-g_RT[11] - g_RT[53] + g_RT[56])) * (refCinv); - // reaction 347: CHF + H2 <=> CH3F - k_f = 225000000000 * exp((-2.85) * logT - (6541.81665546136) * invT); - qf[355] *= k_f; - qr[355] *= k_f * exp(-(g_RT[0] - g_RT[56] + g_RT[63])) * (refC); - // reaction 348: CH2F + H <=> CH3F - k_f = 3.03e+15 * exp((-3.38) * logT - (1741.12966368433) * invT); - qf[356] *= k_f; - qr[356] *= k_f * exp(-(g_RT[1] - g_RT[56] + g_RT[60])) * (refC); - // reaction 349: CHF + HF + M <=> CH2F2 + M - k_f = 304000000000000 * exp((-3.26) * logT - (2043.05966316716) * invT); - Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + sc[53] + (5) * sc[56] + (5) * sc[57] + (5) * sc[58]; - qf[55] *= Corr * k_f; - qr[55] *= Corr * k_f * exp(-(g_RT[53] - g_RT[57] + g_RT[63])) * (refC); - // reaction 350: CF2 + H2 <=> CH2F2 - k_f = 1.7 * exp((-0.71) * logT - (20581.561631413) * invT); - qf[357] *= k_f; - qr[357] *= k_f * exp(-(g_RT[0] - g_RT[57] + g_RT[64])) * (refC); - // reaction 351: CHF2 + H <=> CH2F2 - k_f = 2.75 * exp((-0.32) * logT - (3869.73616003829) * invT); - qf[358] *= k_f; - qr[358] *= k_f * exp(-(g_RT[1] - g_RT[57] + g_RT[61])) * (refC); - // reaction 352: CHF3 + M <=> CF2 + HF + M - k_f = 3.41e+24 * exp((-4) * logT - (34747.1107738159) * invT); - Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + sc[53] + (5) * sc[56] + (5) * sc[57] + (5) * sc[58]; - qf[56] *= Corr * k_f; - qr[56] *= Corr * k_f * exp(-(-g_RT[53] + g_RT[58] - g_RT[64])) * (refCinv); - // reaction 353: CF4 + M <=> CF3 + F + M - k_f = 9e+28 * exp((-4.64) * logT - (61593.7198944977) * invT); - Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (5) * sc[56] + (5) * sc[57] + (5) * sc[58] + - (5) * sc[59]; - qf[57] *= Corr * k_f; - qr[57] *= Corr * k_f * exp(-(-g_RT[54] + g_RT[59] - g_RT[62])) * (refCinv); - // reaction 354: CH2(S) + HF <=> CHF + H2 - k_f = 20.8 * exp((1.27) * logT - (4191.79482615331) * invT); - qf[359] *= k_f; - qr[359] *= k_f * exp(-(-g_RT[0] + g_RT[11] + g_RT[53] - g_RT[63])); - // reaction 355: CH3 + F <=> CH2(S) + HF - k_f = 16200000000 * exp((-0.88) * logT - (-493.65554915443) * invT); - qf[360] *= k_f; - qr[360] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[53] + g_RT[54])); - // reaction 356: CH3 + F <=> CH2F + H - k_f = 1360000 * exp((-0.39) * logT - (-133.352416438251) * invT); - qf[361] *= k_f; - qr[361] *= k_f * exp(-(-g_RT[1] + g_RT[12] + g_RT[54] - g_RT[60])); - // reaction 357: CHF + HF <=> CF2 + H2 - k_f = 5.77 * exp((1.35) * logT - (9007.57831790448) * invT); - qf[362] *= k_f; - qr[362] *= k_f * exp(-(-g_RT[0] + g_RT[53] + g_RT[63] - g_RT[64])); - // reaction 358: CHF2 + H <=> CHF + HF - k_f = 149000000 * exp((-0.11) * logT - (50.8248832462767) * invT); - qf[363] *= k_f; - qr[363] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[61] - g_RT[63])); - // reaction 359: CHF2 + H <=> CF2 + H2 - k_f = 0.0055 * exp((2.42) * logT - (-211.350999637982) * invT); - qf[364] *= k_f; - qr[364] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[61] - g_RT[64])); - // reaction 360: CH2F + F <=> CHF + HF - k_f = 50000000; - qf[365] *= k_f; - qr[365] *= k_f * exp(-(-g_RT[53] + g_RT[54] + g_RT[60] - g_RT[63])); - // reaction 361: CF3 + H <=> CF2 + HF - k_f = 53300000; - qf[366] *= k_f; - qr[366] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[62] - g_RT[64])); - // reaction 362: CHF2 + F <=> CF2 + HF - k_f = 30000000; - qf[367] *= k_f; - qr[367] *= k_f * exp(-(-g_RT[53] + g_RT[54] + g_RT[61] - g_RT[64])); - // reaction 363: CH3F + H <=> CH2F + H2 - k_f = 0.0027 * exp((3) * logT - (2667.04832876501) * invT); - qf[368] *= k_f; - qr[368] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[56] - g_RT[60])); - // reaction 364: CH2F2 + H <=> CHF2 + H2 - k_f = 0.00165 * exp((3) * logT - (2818.01332850643) * invT); - qf[369] *= k_f; - qr[369] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[57] - g_RT[61])); - // reaction 365: CH3F + H <=> CH3 + HF - k_f = 275000000 * exp(-(15801.0033062682) * invT); - qf[370] *= k_f; - qr[370] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[53] + g_RT[56])); - // reaction 366: CH2F2 + H <=> CH2F + HF - k_f = 55000000 * exp(-(17159.6883039409) * invT); - qf[371] *= k_f; - qr[371] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[57] - g_RT[60])); - // reaction 367: CHF3 + H <=> CHF2 + HF - k_f = 211 * exp((1.77) * logT - (20028.0232990278) * invT); - qf[372] *= k_f; - qr[372] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[58] - g_RT[61])); - // reaction 368: CF4 + H <=> CF3 + HF - k_f = 3070 * exp((1.58) * logT - (20797.9447977091) * invT); - qf[373] *= k_f; - qr[373] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[59] - g_RT[62])); - // reaction 369: CF4 + H <=> CHF3 + F - k_f = 915 * exp((1.45) * logT - (31999.5477785221) * invT); - qf[374] *= k_f; - qr[374] *= k_f * exp(-(g_RT[1] - g_RT[54] - g_RT[58] + g_RT[59])); - // reaction 370: CH3F + O <=> CH2F + OH - k_f = 65 * exp((1.5) * logT - (3522.51666063304) * invT); - qf[375] *= k_f; - qr[375] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[56] - g_RT[60])); - // reaction 371: CH2F2 + O <=> CHF2 + OH - k_f = 22.5 * exp((1.5) * logT - (3069.62166140879) * invT); - qf[376] *= k_f; - qr[376] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[57] - g_RT[61])); - // reaction 372: CHF3 + O <=> CF3 + OH - k_f = 307000000 * exp(-(9535.95581699944) * invT); - qf[377] *= k_f; - qr[377] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[62])); - // reaction 373: CH3F + OH <=> CH2F + H2O - k_f = 260 * exp((1.5) * logT - (1479.45699746588) * invT); - qf[378] *= k_f; - qr[378] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[56] - g_RT[60])); - // reaction 374: CH2F2 + OH <=> CHF2 + H2O - k_f = 28 * exp((1.7) * logT - (1278.17033114399) * invT); - qf[379] *= k_f; - qr[379] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[57] - g_RT[61])); - // reaction 375: CHF3 + OH <=> CF3 + H2O - k_f = 12.5 * exp((1.55) * logT - (1846.80516350332) * invT); - qf[380] *= k_f; - qr[380] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[62])); - // reaction 376: CH2F + H2O2 <=> CH3F + HO2 - k_f = 12000 * exp(-(-301.929999482832) * invT); - qf[381] *= k_f; - qr[381] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[56] + g_RT[60])); - // reaction 377: CHF2 + H2O2 <=> CH2F2 + HO2 - k_f = 12000 * exp(-(-301.929999482832) * invT); - qf[382] *= k_f; - qr[382] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[57] + g_RT[61])); - // reaction 378: CF3 + H2O2 <=> CHF3 + HO2 - k_f = 12000 * exp(-(-301.929999482832) * invT); - qf[383] *= k_f; - qr[383] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[58] + g_RT[62])); - // reaction 379: CH3 + CH3F <=> CH2F + CH4 - k_f = 150000 * exp(-(5736.6699901738) * invT); - qf[384] *= k_f; - qr[384] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[56] - g_RT[60])); - // reaction 380: CH2F2 + CH3 <=> CH4 + CHF2 - k_f = 87000 * exp(-(5132.80999120814) * invT); - qf[385] *= k_f; - qr[385] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[57] - g_RT[61])); - // reaction 381: CF3 + CH4 <=> CH3 + CHF3 - k_f = 834000 * exp(-(5495.12599058754) * invT); - qf[386] *= k_f; - qr[386] *= k_f * exp(-(-g_RT[12] + g_RT[13] - g_RT[58] + g_RT[62])); - // reaction 382: C2H3 + CH3F <=> C2H4 + CH2F - k_f = 150000 * exp(-(5183.13165778861) * invT); - qf[387] *= k_f; - qr[387] *= k_f * exp(-(g_RT[23] - g_RT[24] + g_RT[56] - g_RT[60])); - // reaction 383: C2H3 + CH2F2 <=> C2H4 + CHF2 - k_f = 90000 * exp(-(4629.59332540342) * invT); - qf[388] *= k_f; - qr[388] *= k_f * exp(-(g_RT[23] - g_RT[24] + g_RT[57] - g_RT[61])); - // reaction 384: C2H4 + CF3 <=> C2H3 + CHF3 - k_f = 800000 * exp(-(6038.59998965664) * invT); - qf[389] *= k_f; - qr[389] *= k_f * exp(-(-g_RT[23] + g_RT[24] - g_RT[58] + g_RT[62])); - // reaction 385: CF3 + CH3F <=> CH2F + CHF3 - k_f = 575000 * exp(-(5641.05882367091) * invT); - qf[390] *= k_f; - qr[390] *= k_f * exp(-(g_RT[56] - g_RT[58] - g_RT[60] + g_RT[62])); - // reaction 386: CH2F + CH2F2 <=> CH3F + CHF2 - k_f = 90000 * exp(-(7045.03332126608) * invT); - qf[391] *= k_f; - qr[391] *= k_f * exp(-(-g_RT[56] + g_RT[57] + g_RT[60] - g_RT[61])); - // reaction 387: CF3 + CH2F2 <=> CHF2 + CHF3 - k_f = 427000 * exp(-(5686.34832359333) * invT); - qf[392] *= k_f; - qr[392] *= k_f * exp(-(g_RT[57] - g_RT[58] - g_RT[61] + g_RT[62])); - // reaction 388: CH2F + CH3OH <=> CH3F + CH3O - k_f = 1.44e-05 * exp((3.1) * logT - (4931.52332488625) * invT); - qf[393] *= k_f; - qr[393] *= k_f * exp(-(-g_RT[19] + g_RT[20] - g_RT[56] + g_RT[60])); - // reaction 389: CH3OH + CHF2 <=> CH2F2 + CH3O - k_f = 1.44e-05 * exp((3.1) * logT - (4528.94999224248) * invT); - qf[394] *= k_f; - qr[394] *= k_f * exp(-(-g_RT[19] + g_RT[20] - g_RT[57] + g_RT[61])); - // reaction 390: CF3 + CH3OH <=> CH3O + CHF3 - k_f = 1.44e-05 * exp((3.1) * logT - (2767.69166192596) * invT); - qf[395] *= k_f; - qr[395] *= k_f * exp(-(-g_RT[19] + g_RT[20] - g_RT[58] + g_RT[62])); - // reaction 391: CH2F + CH3OH <=> CH2OH + CH3F - k_f = 3.2e-05 * exp((3.2) * logT - (5032.1666580472) * invT); - qf[396] *= k_f; - qr[396] *= k_f * exp(-(-g_RT[18] + g_RT[20] - g_RT[56] + g_RT[60])); - // reaction 392: CH3OH + CHF2 <=> CH2F2 + CH2OH - k_f = 3.2e-05 * exp((3.2) * logT - (4679.91499198389) * invT); - qf[397] *= k_f; - qr[397] *= k_f * exp(-(-g_RT[18] + g_RT[20] - g_RT[57] + g_RT[61])); - // reaction 393: CF3 + CH3OH <=> CH2OH + CHF3 - k_f = 3.2e-05 * exp((3.2) * logT - (2868.3349950869) * invT); - qf[398] *= k_f; - qr[398] *= k_f * exp(-(-g_RT[18] + g_RT[20] - g_RT[58] + g_RT[62])); - // reaction 394: CH2F + CH2O <=> CH3F + HCO - k_f = 0.00554 * exp((2.81) * logT - (4176.69832617917) * invT); - qf[399] *= k_f; - qr[399] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[56] + g_RT[60])); - // reaction 395: CH2O + CHF2 <=> CH2F2 + HCO - k_f = 0.00554 * exp((2.81) * logT - (3925.08999327681) * invT); - qf[400] *= k_f; - qr[400] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[57] + g_RT[61])); - // reaction 396: CF3 + CH2O <=> CHF3 + HCO - k_f = 0.00554 * exp((2.81) * logT - (2314.79666270171) * invT); - qf[401] *= k_f; - qr[401] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[58] + g_RT[62])); - // reaction 397: CH2F + HCO <=> CH3F + CO - k_f = 90000000; - qf[402] *= k_f; - qr[402] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[56] + g_RT[60])); - // reaction 398: CHF2 + HCO <=> CH2F2 + CO - k_f = 90000000; - qf[403] *= k_f; - qr[403] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[57] + g_RT[61])); - // reaction 399: CF3 + HCO <=> CHF3 + CO - k_f = 90000000; - qf[404] *= k_f; - qr[404] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[58] + g_RT[62])); - // reaction 400: CH2F + HCO <=> CH2CO + HF - k_f = 30000000; - qf[405] *= k_f; - qr[405] *= k_f * exp(-(g_RT[16] - g_RT[28] - g_RT[53] + g_RT[60])); - // reaction 401: CH2F + O2 => CHFO + H + O - k_f = 2260 * exp((1.14) * logT - (14341.6749754345) * invT); - qf[406] *= k_f; - qr[406] *= k_f * exp(-(-g_RT[1] - g_RT[2] + g_RT[3] + g_RT[60] - g_RT[68])) * - (refCinv); - // reaction 402: CHF2 + O2 => CF2O + H + O - k_f = 2260 * exp((1.14) * logT - (8303.07498577788) * invT); - qf[407] *= k_f; - qr[407] *= k_f * exp(-(-g_RT[1] - g_RT[2] + g_RT[3] + g_RT[61] - g_RT[67])) * - (refCinv); - // reaction 403: CF3 + O2 <=> CF3O + O - k_f = 2260 * exp((1.14) * logT - (10819.1583148015) * invT); - qf[408] *= k_f; - qr[408] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[62] - g_RT[66])); - // reaction 404: CH2F + HO2 => CHFO + H + OH - k_f = 15000000; - qf[409] *= k_f; - qr[409] *= k_f * exp(-(-g_RT[1] - g_RT[4] + g_RT[6] + g_RT[60] - g_RT[68])) * - (refCinv); - // reaction 405: CHF2 + HO2 => CF2O + H + OH - k_f = 15000000; - qf[410] *= k_f; - qr[410] *= k_f * exp(-(-g_RT[1] - g_RT[4] + g_RT[6] + g_RT[61] - g_RT[67])) * - (refCinv); - // reaction 406: CF3 + HO2 <=> CF3O + OH - k_f = 10000000; - qf[411] *= k_f; - qr[411] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[62] - g_RT[66])); - // reaction 407: CH2F + HO2 <=> CH3F + O2 - k_f = 3000000; - qf[412] *= k_f; - qr[412] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[56] + g_RT[60])); - // reaction 408: CHF2 + HO2 <=> CH2F2 + O2 - k_f = 3000000; - qf[413] *= k_f; - qr[413] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[57] + g_RT[61])); - // reaction 409: CF3 + HO2 <=> CHF3 + O2 - k_f = 2000000; - qf[414] *= k_f; - qr[414] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[58] + g_RT[62])); - // reaction 410: CF3O + M <=> CF2O + F + M - k_f = 9.03e+20 * exp((-3.42) * logT - (10919.8016479624) * invT); - Corr = mixture; - qf[58] *= Corr * k_f; - qr[58] *= Corr * k_f * exp(-(-g_RT[54] + g_RT[66] - g_RT[67])) * (refCinv); - // reaction 411: CF3O + H <=> CF2O + HF - k_f = 100000000; - qf[415] *= k_f; - qr[415] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[66] - g_RT[67])); - // reaction 412: CF3O + H2 => CF2O + H + HF - k_f = 10000000 * exp(-(2516.0833290236) * invT); - qf[416] *= k_f; - qr[416] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[53] + g_RT[66] - g_RT[67])) * - (refCinv); - // reaction 413: CF3O + H2O => CF2O + HF + OH - k_f = 10000000 * exp(-(2516.0833290236) * invT); - qf[417] *= k_f; - qr[417] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[53] + g_RT[66] - g_RT[67])) * - (refCinv); - // reaction 414: CF3O + CH4 => CF2O + CH3 + HF - k_f = 8000000 * exp(-(1157.39833135086) * invT); - qf[418] *= k_f; - qr[418] *= k_f * - exp(-(-g_RT[12] + g_RT[13] - g_RT[53] + g_RT[66] - g_RT[67])) * - (refCinv); - // reaction 415: C2H6 + CF3O => C2H5 + CF2O + HF - k_f = 12000000 * exp(-(1157.39833135086) * invT); - qf[419] *= k_f; - qr[419] *= k_f * - exp(-(-g_RT[25] + g_RT[26] - g_RT[53] + g_RT[66] - g_RT[67])) * - (refCinv); - // reaction 416: C2H4 + CF3O => C2H3 + CF2O + HF - k_f = 10000000 * exp(-(2516.0833290236) * invT); - qf[420] *= k_f; - qr[420] *= k_f * - exp(-(-g_RT[23] + g_RT[24] - g_RT[53] + g_RT[66] - g_RT[67])) * - (refCinv); - // reaction 417: CF3O + CH2O => CF2O + HCO + HF - k_f = 5000000 * exp(-(2516.0833290236) * invT); - qf[421] *= k_f; - qr[421] *= k_f * - exp(-(-g_RT[16] + g_RT[17] - g_RT[53] + g_RT[66] - g_RT[67])) * - (refCinv); - // reaction 418: CF3O + HCO => CF2O + CO + HF - k_f = 5000000 * exp(-(1006.43333160944) * invT); - qf[422] *= k_f; - qr[422] *= k_f * - exp(-(-g_RT[14] + g_RT[16] - g_RT[53] + g_RT[66] - g_RT[67])) * - (refCinv); - // reaction 419: CHF + O2 <=> CHFO + O - k_f = 20000000 * exp(-(8303.07498577788) * invT); - qf[423] *= k_f; - qr[423] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[63] - g_RT[68])); - // reaction 420: CF2 + O2 <=> CF2O + O - k_f = 20000000 * exp(-(13335.2416438251) * invT); - qf[424] *= k_f; - qr[424] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[64] - g_RT[67])); - // reaction 421: CHF + O <=> CO + HF - k_f = 90000000; - qf[425] *= k_f; - qr[425] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[53] + g_RT[63])); - // reaction 422: CF2 + O <=> CFO + F - k_f = 24500000; - qf[426] *= k_f; - qr[426] *= k_f * exp(-(g_RT[2] - g_RT[54] + g_RT[64] - g_RT[69])); - // reaction 423: CHF + OH <=> CHFO + H - k_f = 20000000; - qf[427] *= k_f; - qr[427] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[63] - g_RT[68])); - // reaction 424: CF2 + OH <=> CF2O + H - k_f = 40000000; - qf[428] *= k_f; - qr[428] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[64] - g_RT[67])); - // reaction 425: CHF + OH <=> HCO + HF - k_f = 4000000; - qf[429] *= k_f; - qr[429] *= k_f * exp(-(g_RT[4] - g_RT[16] - g_RT[53] + g_RT[63])); - // reaction 426: CF2 + OH <=> CFO + HF - k_f = 10000000; - qf[430] *= k_f; - qr[430] *= k_f * exp(-(g_RT[4] - g_RT[53] + g_RT[64] - g_RT[69])); - // reaction 427: CHF + HO2 <=> CHFO + OH - k_f = 10000000; - qf[431] *= k_f; - qr[431] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[63] - g_RT[68])); - // reaction 428: CF2 + HO2 <=> CF2O + OH - k_f = 10000000 * exp(-(1761.25833031652) * invT); - qf[432] *= k_f; - qr[432] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[64] - g_RT[67])); - // reaction 429: CHF + HO2 <=> CH2F + O2 - k_f = 2000000; - qf[433] *= k_f; - qr[433] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[60] + g_RT[63])); - // reaction 430: CF2 + HO2 <=> CHF2 + O2 - k_f = 2000000 * exp(-(1761.25833031652) * invT); - qf[434] *= k_f; - qr[434] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[61] + g_RT[64])); - // reaction 431: CHF + H2O <=> CH2O + HF - k_f = 5000000 * exp(-(3270.90832773068) * invT); - qf[435] *= k_f; - qr[435] *= k_f * exp(-(g_RT[5] - g_RT[17] - g_RT[53] + g_RT[63])); - // reaction 432: CF2 + H2O <=> CHFO + HF - k_f = 5000000 * exp(-(12580.416645118) * invT); - qf[436] *= k_f; - qr[436] *= k_f * exp(-(g_RT[5] - g_RT[53] + g_RT[64] - g_RT[68])); - // reaction 433: CF2 (+M) <=> CF + F (+M) - k_f = 530000000000000 * exp(-(59530.5315646983) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48] + sc[53] + (5) * sc[56] + (5) * sc[57] + - (5) * sc[58] + (5) * sc[59]; - redP = Corr / k_f * 2290000000 * exp(-(48042.0950843766) * invT); - Corr = redP / (1. + redP); - qf[30] *= Corr * k_f; - qr[30] *= Corr * k_f * exp(-(-g_RT[54] + g_RT[64] - g_RT[65])) * (refCinv); - // reaction 434: CF2 + H <=> CF + HF - k_f = 39800000 * exp(-(2284.60366275343) * invT); - qf[437] *= k_f; - qr[437] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[64] - g_RT[65])); - // reaction 435: CH2O + CHF <=> CH2F + HCO - k_f = 10000000 * exp(-(7548.2499870708) * invT); - qf[438] *= k_f; - qr[438] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[60] + g_RT[63])); - // reaction 436: CH2O + CHF <=> CH2CO + HF - k_f = 10000000 * exp(-(7548.2499870708) * invT); - qf[439] *= k_f; - qr[439] *= k_f * exp(-(g_RT[17] - g_RT[28] - g_RT[53] + g_RT[63])); - // reaction 437: CF2 + CH2O <=> CHF2 + HCO - k_f = 10000000 * exp(-(20631.8832979935) * invT); - qf[440] *= k_f; - qr[440] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[61] + g_RT[64])); - // reaction 438: CHF + HCO <=> CH2F + CO - k_f = 20000000 * exp(-(7548.2499870708) * invT); - qf[441] *= k_f; - qr[441] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[60] + g_RT[63])); - // reaction 439: CF2 + HCO <=> CHF2 + CO - k_f = 20000000 * exp(-(20631.8832979935) * invT); - qf[442] *= k_f; - qr[442] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[61] + g_RT[64])); - // reaction 440: CF + O2 <=> CFO + O - k_f = 6620000 * exp(-(850.436165209976) * invT); - qf[443] *= k_f; - qr[443] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[65] - g_RT[69])); - // reaction 441: CF + H2O <=> CHFO + H - k_f = 20000000 * exp(-(8554.68331868023) * invT); - qf[444] *= k_f; - qr[444] *= k_f * exp(-(-g_RT[1] + g_RT[5] + g_RT[65] - g_RT[68])); - // reaction 442: CF + H <=> C + HF - k_f = 80000000 * exp(-(583.731332333475) * invT); - qf[445] *= k_f; - qr[445] *= k_f * exp(-(g_RT[1] - g_RT[8] - g_RT[53] + g_RT[65])); - // reaction 443: CF + O <=> CO + F - k_f = 80000000 * exp(-(709.535498784655) * invT); - qf[446] *= k_f; - qr[446] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[54] + g_RT[65])); - // reaction 444: CF + OH <=> CO + HF - k_f = 80000000 * exp(-(709.535498784655) * invT); - qf[447] *= k_f; - qr[447] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[53] + g_RT[65])); - // reaction 445: CF + HO2 => CFO + OH - k_f = 30000000; - qf[448] *= k_f; - qr[448] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[65] - g_RT[69])); - // reaction 446: C2H4 + CF => C2H2 + CH2F - k_f = 10000000; - qf[449] *= k_f; - qr[449] *= k_f * exp(-(-g_RT[22] + g_RT[24] - g_RT[60] + g_RT[65])); - // reaction 447: CF + CH2O => CHF + HCO - k_f = 10000000 * exp(-(4025.73332643776) * invT); - qf[450] *= k_f; - qr[450] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[63] + g_RT[65])); - // reaction 448: CF + HCO => CHF + CO - k_f = 10000000; - qf[451] *= k_f; - qr[451] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[63] + g_RT[65])); - // reaction 449: CHFO + M <=> CO + HF + M - k_f = 2.48e+19 * exp((-3) * logT - (21638.3166296029) * invT); - Corr = mixture; - qf[59] *= Corr * k_f; - qr[59] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[53] + g_RT[68])) * (refCinv); - // reaction 450: CFO + F <=> CF2O - k_f = 1000000; - qf[452] *= k_f; - qr[452] *= k_f * exp(-(g_RT[54] - g_RT[67] + g_RT[69])) * (refC); - // reaction 451: CHFO + H <=> CFO + H2 - k_f = 110 * exp((1.77) * logT - (1509.64999741416) * invT); - qf[453] *= k_f; - qr[453] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[68] - g_RT[69])); - // reaction 452: CF2O + H <=> CFO + HF - k_f = 24 * exp((1.88) * logT - (18065.4783023894) * invT); - qf[454] *= k_f; - qr[454] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[67] - g_RT[69])); - // reaction 453: CF2O + H <=> CFO + HF - k_f = 12000 * exp((0.83) * logT - (11221.7316474452) * invT); - qf[455] *= k_f; - qr[455] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[67] - g_RT[69])); - // reaction 454: CF2O + H <=> CFO + HF - k_f = 550 * exp((1.42) * logT - (9510.7949837092) * invT); - qf[456] *= k_f; - qr[456] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[67] - g_RT[69])); - // reaction 455: CF2O + H2O => CO2 + 2 HF - k_f = 7.4e-09 * exp((3.84) * logT - (12630.7383116985) * invT); - qf[457] *= k_f; - qr[457] *= k_f * exp(-(g_RT[5] - g_RT[15] - 2.000000 * g_RT[53] + g_RT[67])) * - (refCinv); - // reaction 456: CHFO + O <=> CFO + OH - k_f = 9000000 * exp(-(1549.90733067854) * invT); - qf[458] *= k_f; - qr[458] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[68] - g_RT[69])); - // reaction 457: CHFO + OH <=> CFO + H2O - k_f = 1720 * exp((1.18) * logT - (-224.93784961471) * invT); - qf[459] *= k_f; - qr[459] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[68] - g_RT[69])); - // reaction 458: CF2O + OH => CO2 + F + HF - k_f = 0.0027 * exp((2.38) * logT - (10567.5499818991) * invT); - qf[460] *= k_f; - qr[460] *= k_f * exp(-(g_RT[4] - g_RT[15] - g_RT[53] - g_RT[54] + g_RT[67])) * - (refCinv); - // reaction 459: CFO + H2O2 <=> CHFO + HO2 - k_f = 100000 * exp(-(1962.54499663841) * invT); - qf[461] *= k_f; - qr[461] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[68] + g_RT[69])); - // reaction 460: CH3 + CHFO <=> CFO + CH4 - k_f = 2000000 * exp(-(4528.94999224248) * invT); - qf[462] *= k_f; - qr[462] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[68] - g_RT[69])); - // reaction 461: CH2F + CHFO <=> CFO + CH3F - k_f = 2000000 * exp(-(4528.94999224248) * invT); - qf[463] *= k_f; - qr[463] *= k_f * exp(-(-g_RT[56] + g_RT[60] + g_RT[68] - g_RT[69])); - // reaction 462: CHF2 + CHFO <=> CFO + CH2F2 - k_f = 2000000 * exp(-(4528.94999224248) * invT); - qf[464] *= k_f; - qr[464] *= k_f * exp(-(-g_RT[57] + g_RT[61] + g_RT[68] - g_RT[69])); - // reaction 463: CF3 + CHFO <=> CFO + CHF3 - k_f = 2000000 * exp(-(4528.94999224248) * invT); - qf[465] *= k_f; - qr[465] *= k_f * exp(-(-g_RT[58] + g_RT[62] + g_RT[68] - g_RT[69])); - // reaction 464: C2H3 + CHFO <=> C2H4 + CFO - k_f = 2000000 * exp(-(2516.0833290236) * invT); - qf[466] *= k_f; - qr[466] *= k_f * exp(-(g_RT[23] - g_RT[24] + g_RT[68] - g_RT[69])); - // reaction 465: CFO + O <=> CO2 + F - k_f = 30000000; - qf[467] *= k_f; - qr[467] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[54] + g_RT[69])); - // reaction 466: CFO + OH <=> CO2 + HF - k_f = 30000000; - qf[468] *= k_f; - qr[468] *= k_f * exp(-(g_RT[4] - g_RT[15] - g_RT[53] + g_RT[69])); - // reaction 467: CFO + HO2 => CO2 + F + OH - k_f = 30000000; - qf[469] *= k_f; - qr[469] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[15] - g_RT[54] + g_RT[69])) * - (refCinv); - // reaction 468: CFO + CH3 <=> CH2CO + HF - k_f = 27000000; - qf[470] *= k_f; - qr[470] *= k_f * exp(-(g_RT[12] - g_RT[28] - g_RT[53] + g_RT[69])); - // reaction 469: 2 CFO <=> CF2O + CO - k_f = 22300000 * exp(-(160.022899725901) * invT); - qf[471] *= k_f; - qr[471] *= k_f * exp(-(-g_RT[14] - g_RT[67] + 2.000000 * g_RT[69])); - // reaction 470: CH2F + CH3 <=> C2H4 + HF - k_f = 18500000000000 * exp((-1.86) * logT - (941.015165054826) * invT); - qf[472] *= k_f; - qr[472] *= k_f * exp(-(g_RT[12] - g_RT[24] - g_RT[53] + g_RT[60])); - // reaction 471: CH2(S) + CH3F <=> C2H4 + HF - k_f = 30000000; - qf[473] *= k_f; - qr[473] *= k_f * exp(-(g_RT[11] - g_RT[24] - g_RT[53] + g_RT[56])); - // reaction 472: CH4 + CHF <=> C2H4 + HF - k_f = 40000000 * exp(-(7548.2499870708) * invT); - qf[474] *= k_f; - qr[474] *= k_f * exp(-(g_RT[13] - g_RT[24] - g_RT[53] + g_RT[63])); - // reaction 473: CH2F + CH3 <=> CH4 + CHF - k_f = 30000000 * exp(-(1710.93666373605) * invT); - qf[475] *= k_f; - qr[475] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[60] - g_RT[63])); - // reaction 474: 2 CH2F <=> CH3F + CHF - k_f = 30000000 * exp(-(2415.43999586265) * invT); - qf[476] *= k_f; - qr[476] *= k_f * exp(-(-g_RT[56] + 2.000000 * g_RT[60] - g_RT[63])); - // reaction 475: CH2F + CHF2 <=> CH2F2 + CHF - k_f = 10000000 * exp(-(2214.15332954077) * invT); - qf[477] *= k_f; - qr[477] *= k_f * exp(-(-g_RT[57] + g_RT[60] + g_RT[61] - g_RT[63])); - // reaction 476: CF3 + CH2F <=> CHF + CHF3 - k_f = 30000000 * exp(-(2314.79666270171) * invT); - qf[478] *= k_f; - qr[478] *= k_f * exp(-(-g_RT[58] + g_RT[60] + g_RT[62] - g_RT[63])); - // reaction 477: CH3 + CHF2 <=> CF2 + CH4 - k_f = 25000000 * exp(-(402.573332643776) * invT); - qf[479] *= k_f; - qr[479] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[61] - g_RT[64])); - // reaction 478: CH2F + CHF2 <=> CF2 + CH3F - k_f = 30000000 * exp(-(1107.07666477038) * invT); - qf[480] *= k_f; - qr[480] *= k_f * exp(-(-g_RT[56] + g_RT[60] + g_RT[61] - g_RT[64])); - // reaction 479: 2 CHF2 <=> CF2 + CH2F2 - k_f = 30000000 * exp(-(805.146665287552) * invT); - qf[481] *= k_f; - qr[481] *= k_f * exp(-(-g_RT[57] + 2.000000 * g_RT[61] - g_RT[64])); - // reaction 480: CF3 + CHF2 <=> CF2 + CHF3 - k_f = 30000000 * exp(-(1006.43333160944) * invT); - qf[482] *= k_f; - qr[482] *= k_f * exp(-(-g_RT[58] + g_RT[61] + g_RT[62] - g_RT[64])); - // reaction 481: CH2(S) + CHF <=> C2H2 + HF - k_f = 170200000000000 * exp((-2.12) * logT - (1197.65566461523) * invT); - qf[483] *= k_f; - qr[483] *= k_f * exp(-(g_RT[11] - g_RT[22] - g_RT[53] + g_RT[63])); - // reaction 482: CH2 + CH2F <=> C2H4 + F - k_f = 40000000; - qf[484] *= k_f; - qr[484] *= k_f * exp(-(g_RT[10] - g_RT[24] - g_RT[54] + g_RT[60])); - // reaction 483: CH2(S) + CH2F <=> C2H4 + F - k_f = 2000000; - qf[485] *= k_f; - qr[485] *= k_f * exp(-(g_RT[11] - g_RT[24] - g_RT[54] + g_RT[60])); - // reaction 484: F + HCCO <=> CHF + CO - k_f = 30000000; - qf[486] *= k_f; - qr[486] *= k_f * exp(-(-g_RT[14] + g_RT[27] + g_RT[54] - g_RT[63])); - // reaction 485: CH4 + F <=> CH3 + HF - k_f = 5900000 * exp((0.5) * logT - (226.447499612124) * invT); - qf[487] *= k_f; - qr[487] *= k_f * exp(-(-g_RT[12] + g_RT[13] - g_RT[53] + g_RT[54])); - // reaction 486: CH3F + F <=> CH2F + HF - k_f = 135000000 * exp(-(603.859998965664) * invT); - qf[488] *= k_f; - qr[488] *= k_f * exp(-(-g_RT[53] + g_RT[54] + g_RT[56] - g_RT[60])); - // reaction 487: CH2F2 + F <=> CHF2 + HF - k_f = 90000000 * exp(-(930.950831738731) * invT); - qf[489] *= k_f; - qr[489] *= k_f * exp(-(-g_RT[53] + g_RT[54] + g_RT[57] - g_RT[61])); - // reaction 488: CHF3 + F <=> CF3 + HF - k_f = 45000000 * exp(-(1861.90166347746) * invT); - qf[490] *= k_f; - qr[490] *= k_f * exp(-(-g_RT[53] + g_RT[54] + g_RT[58] - g_RT[62])); - // reaction 489: CH3OH + F <=> CH3O + HF - k_f = 2620 * exp((1.44) * logT - (-103.159416489968) * invT); - qf[491] *= k_f; - qr[491] *= k_f * exp(-(-g_RT[19] + g_RT[20] - g_RT[53] + g_RT[54])); - // reaction 490: CH3OH + F <=> CH2OH + HF - k_f = 46.2 * exp((1.97) * logT - (-150.964999741416) * invT); - qf[492] *= k_f; - qr[492] *= k_f * exp(-(-g_RT[18] + g_RT[20] - g_RT[53] + g_RT[54])); - // reaction 491: CH2O + F <=> HCO + HF - k_f = 60000000 * exp(-(1006.43333160944) * invT); - qf[493] *= k_f; - qr[493] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[53] + g_RT[54])); - // reaction 492: CHFO + F <=> CFO + HF - k_f = 26500000 * exp(-(905.789998448495) * invT); - qf[494] *= k_f; - qr[494] *= k_f * exp(-(-g_RT[53] + g_RT[54] + g_RT[68] - g_RT[69])); - // reaction 493: CH3O + F <=> CH2O + HF - k_f = 30000000; - qf[495] *= k_f; - qr[495] *= k_f * exp(-(-g_RT[17] + g_RT[19] - g_RT[53] + g_RT[54])); - // reaction 494: F + HCO <=> CO + HF - k_f = 10000000; - qf[496] *= k_f; - qr[496] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[53] + g_RT[54])); - // reaction 495: C2H6 + F <=> C2H5 + HF - k_f = 8000000 * exp(-(150.964999741416) * invT); - qf[497] *= k_f; - qr[497] *= k_f * exp(-(-g_RT[25] + g_RT[26] - g_RT[53] + g_RT[54])); - // reaction 496: C2H4 + F <=> C2H3 + HF - k_f = 100000000 * exp(-(1006.43333160944) * invT); - qf[498] *= k_f; - qr[498] *= k_f * exp(-(-g_RT[23] + g_RT[24] - g_RT[53] + g_RT[54])); - // reaction 497: C2H3 + F <=> C2H2 + HF - k_f = 20000000; - qf[499] *= k_f; - qr[499] *= k_f * exp(-(-g_RT[22] + g_RT[23] - g_RT[53] + g_RT[54])); - // reaction 498: CF3 (+M) <=> CF2 + F (+M) - k_f = 1e+15 * exp(-(41449.9567623348) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48] + sc[53] + (5) * sc[56] + (5) * sc[57] + - (5) * sc[58]; - redP = Corr / k_f * 5000000000 * exp(-(30021.9062819096) * invT); - Corr = redP / (1. + redP); - qf[31] *= Corr * k_f; - qr[31] *= Corr * k_f * exp(-(-g_RT[54] + g_RT[62] - g_RT[64])) * (refCinv); - // reaction 499: CF4 + CH3 <=> CF3 + CH3F - k_f = 0.0964 * exp((2.41) * logT - (13149.0514774773) * invT); - qf[500] *= k_f; - qr[500] *= k_f * exp(-(g_RT[12] - g_RT[56] + g_RT[59] - g_RT[62])); - // reaction 500: CF3O + CO <=> CF3 + CO2 - k_f = 31300; - qf[501] *= k_f; - qr[501] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[62] + g_RT[66])); - // reaction 501: CF2 + CFO <=> CF3 + CO - k_f = 540000; - qf[502] *= k_f; - qr[502] *= k_f * exp(-(-g_RT[14] - g_RT[62] + g_RT[64] + g_RT[69])); - // reaction 502: 2 F + M <=> F2 + M - k_f = 100; - Corr = mixture; - qf[60] *= Corr * k_f; - qr[60] *= Corr * k_f * exp(-(2.000000 * g_RT[54] - g_RT[55])) * (refC); - // reaction 503: F2 + H <=> F + HF - k_f = 2900 * exp((1.4) * logT - (669.278165520277) * invT); - qf[503] *= k_f; - qr[503] *= k_f * exp(-(g_RT[1] - g_RT[53] - g_RT[54] + g_RT[55])); - // reaction 504: CF3 + F2 <=> CF4 + F - k_f = 2650000 * exp(-(1258.0416645118) * invT); - qf[504] *= k_f; - qr[504] *= k_f * exp(-(-g_RT[54] + g_RT[55] - g_RT[59] + g_RT[62])); - // reaction 505: CH3 + F2 <=> CH3F + F - k_f = 4000000 * exp(-(553.538332385192) * invT); - qf[505] *= k_f; - qr[505] *= k_f * exp(-(g_RT[12] - g_RT[54] + g_RT[55] - g_RT[56])); - // reaction 506: CF2 + F2 <=> CF3 + F - k_f = 1200000 * exp(-(1509.64999741416) * invT); - qf[506] *= k_f; - qr[506] *= k_f * exp(-(-g_RT[54] + g_RT[55] - g_RT[62] + g_RT[64])); - // reaction 507: CFO + F2 <=> CF2O + F - k_f = 1000000; - qf[507] *= k_f; - qr[507] *= k_f * exp(-(-g_RT[54] + g_RT[55] - g_RT[67] + g_RT[69])); - // reaction 508: F2 + H2 <=> F + H + HF - k_f = 3440000 * exp(-(9958.6578162754) * invT); - qf[508] *= k_f; - qr[508] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[53] - g_RT[54] + g_RT[55])) * - (refCinv); - // reaction 509: CO + F2 <=> CFO + F - k_f = 470000 * exp(-(6793.42498836372) * invT); - qf[509] *= k_f; - qr[509] *= k_f * exp(-(g_RT[14] - g_RT[54] + g_RT[55] - g_RT[69])); - // reaction 510: C + F2 <=> CF + F - k_f = 1700000 * exp(-(754.82499870708) * invT); - qf[510] *= k_f; - qr[510] *= k_f * exp(-(g_RT[8] - g_RT[54] + g_RT[55] - g_RT[65])); - // reaction 511: CF + F2 <=> CF2 + F - k_f = 2400000; - qf[511] *= k_f; - qr[511] *= k_f * exp(-(-g_RT[54] + g_RT[55] - g_RT[64] + g_RT[65])); - // reaction 512: CH4 + F2 <=> CH3 + F + HF - k_f = 2000000 * exp(-(5651.123156987) * invT); - qf[512] *= k_f; - qr[512] *= k_f * - exp(-(-g_RT[12] + g_RT[13] - g_RT[53] - g_RT[54] + g_RT[55])) * - (refCinv); - // reaction 513: F2 + OH <=> F + HF + O - k_f = 70000000 * exp(-(4528.94999224248) * invT); - qf[513] *= k_f; - qr[513] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[53] - g_RT[54] + g_RT[55])) * - (refCinv); - // reaction 514: C3H8 + F <=> HF + nC3H7 - k_f = 35000000; - qf[514] *= k_f; - qr[514] *= k_f * exp(-(g_RT[50] - g_RT[53] + g_RT[54] - g_RT[71])); - // reaction 515: C3H8 + F <=> HF + iC3H7 - k_f = 41000000; - qf[515] *= k_f; - qr[515] *= k_f * exp(-(g_RT[50] - g_RT[53] + g_RT[54] - g_RT[70])); - // reaction 516: C3H8 + CF3 <=> CHF3 + nC3H7 - k_f = 540000 * exp(-(4297.47032597231) * invT); - qf[516] *= k_f; - qr[516] *= k_f * exp(-(g_RT[50] - g_RT[58] + g_RT[62] - g_RT[71])); - // reaction 517: C3H8 + CF3 <=> CHF3 + iC3H7 - k_f = 180000 * exp(-(3280.97266104677) * invT); - qf[517] *= k_f; - qr[517] *= k_f * exp(-(g_RT[50] - g_RT[58] + g_RT[62] - g_RT[70])); -} - -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) -{ - const amrex::Real invT = 1.0 / T; - const amrex::Real logT = log(T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - const amrex::Real refC = 101325 / 8.31446 * invT; - const amrex::Real refCinv = 1 / refC; - - for (int i = 0; i < 72; ++i) { - wdot[i] = 0.0; - } - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 72; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[72]; - gibbs(g_RT, T); - - { - // reaction 49: CH2 + H (+M) <=> CH3 (+M) - const amrex::Real k_f = 600000000; - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = Corr / k_f * 104000000000000 * - exp(-2.76 * logT - 805.146665287552 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.438 * exp(-T * 0.010989010989011) + - 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[10]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[10] - g_RT[12])) * (refC) * (sc[12]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[10] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 51: CH3 + H (+M) <=> CH4 (+M) - const amrex::Real k_f = - 13900000000 * exp((-0.534) * logT - (269.72413287133) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + (2) * sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 2.62e+21 * exp(-4.76 * logT - 1227.84866456352 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.217 * exp(-T * 0.0135135135135135) + - 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[12]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[12] - g_RT[13])) * (refC) * (sc[13]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[12] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 53: H + HCO (+M) <=> CH2O (+M) - const amrex::Real k_f = - 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 2470000000000 * exp(-2.57 * logT - 213.867082967006 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2176 * exp(-T * 0.003690036900369) + - 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[16]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[16] - g_RT[17])) * (refC) * (sc[17]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[16] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 55: CH2O + H (+M) <=> CH2OH (+M) - const amrex::Real k_f = - 540000 * exp((0.454) * logT - (1811.57999689699) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 1.27e+20 * exp(-4.82 * logT - 3286.00482770482 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2813 * exp(-T * 0.00970873786407767) + - 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[17]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[18])) * (refC) * (sc[18]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[17] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 56: CH2O + H (+M) <=> CH3O (+M) - const amrex::Real k_f = - 540000 * exp((0.454) * logT - (1308.36333109227) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 2.2e+18 * exp(-4.8 * logT - 2797.88466187424 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.242 * exp(-T * 0.0106382978723404) + - 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[17]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[19])) * (refC) * (sc[19]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[17] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 58: CH2OH + H (+M) <=> CH3OH (+M) - const amrex::Real k_f = - 1055000 * exp((0.5) * logT - (43.2766332592059) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 4.36e+19 * exp(-4.65 * logT - 2556.34066228798 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4 * exp(-T * 0.01) + 0.6 * exp(-T * 1.11111111111111e-05) + - exp(-10000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[18]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[18] - g_RT[20])) * (refC) * (sc[20]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[18] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 62: CH3O + H (+M) <=> CH3OH (+M) - const amrex::Real k_f = - 2430000 * exp((0.515) * logT - (25.160833290236) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 4.66e+29 * exp(-7.44 * logT - 7085.29065453045 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.3 * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + - exp(-10000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[19]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[19] - g_RT[20])) * (refC) * (sc[20]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[19] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 69: C2H + H (+M) <=> C2H2 (+M) - const amrex::Real k_f = 100000000000 * exp((-1) * logT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 3.75e+21 * exp(-4.8 * logT - 956.111665028967 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.3536 * exp(-T * 0.00757575757575758) + - 0.6464 * exp(-T * 0.000760456273764259) + exp(-5566 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[21]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[21] - g_RT[22])) * (refC) * (sc[22]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[21] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 70: C2H2 + H (+M) <=> C2H3 (+M) - const amrex::Real k_f = 5600000 * exp(-(1207.71999793133) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 3.8e+28 * exp(-7.27 * logT - 3633.22432711008 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2493 * exp(-T * 0.0101522842639594) + - 0.7507 * exp(-T * 0.000768049155145929) + exp(-4167 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[22]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[22] - g_RT[23])) * (refC) * (sc[23]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[22] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 71: C2H3 + H (+M) <=> C2H4 (+M) - const amrex::Real k_f = - 6080000 * exp((0.27) * logT - (140.900666425322) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.67933047167 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.218 * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[23]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[23] - g_RT[24])) * (refC) * (sc[24]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[23] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 73: C2H4 + H (+M) <=> C2H5 (+M) - const amrex::Real k_f = - 540000 * exp((0.454) * logT - (915.85433176459) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 6e+29 * exp(-7.62 * logT - 3507.4201606589 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.0247000000000001 * exp(-T * 0.00476190476190476) + - 0.9753 * exp(-T * 0.00101626016260163) + exp(-4374 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[24]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[24] - g_RT[25])) * (refC) * (sc[25]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[24] -= qdot; - wdot[25] += qdot; - } - - { - // reaction 75: C2H5 + H (+M) <=> C2H6 (+M) - const amrex::Real k_f = - 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3364.00341090455 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.1578 * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[25]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[25] - g_RT[26])) * (refC) * (sc[26]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[25] -= qdot; - wdot[26] += qdot; - } - - { - // reaction 82: CO + H2 (+M) <=> CH2O (+M) - const amrex::Real k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 5.07e+15 * exp(-3.42 * logT - 42446.3257606281 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.0679999999999999 * exp(-T * 0.0050761421319797) + - 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[17])) * (refC) * (sc[17]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 84: 2 OH (+M) <=> H2O2 (+M) - const amrex::Real k_f = 74000000 * exp((-0.37) * logT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 2300000 * exp(-0.9 * logT - -855.468331868023 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2654 * exp(-T * 0.0106382978723404) + - 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[4] * sc[4])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[7])) * (refC) * (sc[7]); - const amrex::Real qdot = qf - qr; - wdot[4] -= 2.000000 * qdot; - wdot[7] += qdot; - } - - { - // reaction 94: CH3 + OH (+M) <=> CH3OH (+M) - const amrex::Real k_f = - 2790000000000 * exp((-1.43) * logT - (669.278165520277) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 4e+24 * exp(-5.92 * logT - 1580.10033062682 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.588 * exp(-T * 0.00512820512820513) + - 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[4] * sc[12]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[4] + g_RT[12] - g_RT[20])) * (refC) * (sc[20]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[12] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 130: CH + CO (+M) <=> HCCO (+M) - const amrex::Real k_f = 50000000; - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 2.69e+16 * exp(-3.74 * logT - 974.227464997937 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4243 * exp(-T * 0.00421940928270042) + - 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[9] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[9] + g_RT[14] - g_RT[27])) * (refC) * (sc[27]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[14] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 139: CH2 + CO (+M) <=> CH2CO (+M) - const amrex::Real k_f = - 810000 * exp((0.5) * logT - (2269.50716277929) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.32224388449 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4093 * exp(-T * 0.00363636363636364) + - 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[10] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[10] + g_RT[14] - g_RT[28])) * (refC) * (sc[28]); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[14] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 146: CH2(S) + H2O (+M) <=> CH3OH (+M) - const amrex::Real k_f = - 482000000000 * exp((-1.16) * logT - (576.183082346404) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 1.88e+26 * exp(-6.36 * logT - 2536.21199565579 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.3973 * exp(-T * 0.00480769230769231) + - 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[5] * sc[11]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[5] + g_RT[11] - g_RT[20])) * (refC) * (sc[20]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[11] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 157: 2 CH3 (+M) <=> C2H6 (+M) - const amrex::Real k_f = - 67700000000 * exp((-1.18) * logT - (329.103699436287) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 3.4e+29 * exp(-7.03 * logT - 1389.88443095264 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.381 * exp(-T * 0.0136612021857923) + - 0.619 * exp(-T * 0.000847457627118644) + exp(-9999 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[12] * sc[12])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[12] - g_RT[26])) * (refC) * (sc[26]); - const amrex::Real qdot = qf - qr; - wdot[12] -= 2.000000 * qdot; - wdot[26] += qdot; - } - - { - // reaction 173: C2H4 (+M) <=> C2H2 + H2 (+M) - const amrex::Real k_f = - 8000000000000 * exp((0.44) * logT - (43664.1100918755) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 1.58e+45 * exp(-9.3 * logT - 49214.5899157016 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2655 * exp(-T * 0.00555555555555556) + - 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[24]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] - g_RT[22] + g_RT[24])) * - (refCinv) * (sc[0] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 240: CH + N2 (+M) <=> HCNN (+M) - const amrex::Real k_f = 3100000 * exp((0.15) * logT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 13000000000000 * exp(-3.16 * logT - 372.380332695493 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.333 * exp(-T * 0.00425531914893617) + - 0.667 * exp(-T * 0.000472366556447804) + exp(-4536 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[9] * sc[47]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[9] - g_RT[42] + g_RT[47])) * (refC) * (sc[42]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[42] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 288: CH + H2 (+M) <=> CH3 (+M) - const amrex::Real k_f = - 1970000 * exp((0.43) * logT - (-186.190166347746) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 48200000000000 * exp(-2.8 * logT - 296.897832824785 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.422 * exp(-T * 0.00819672131147541) + - 0.578 * exp(-T * 0.000394477317554241) + exp(-9365 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[9]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[12])) * (refC) * (sc[12]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[9] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 303: CH2CO + H (+M) <=> CH2CHO (+M) - const amrex::Real k_f = - 486500 * exp((0.422) * logT - (-883.145248487283) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 1.012e+30 * exp(-7.63 * logT - 1939.39703001139 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.535 * exp(-T * 0.00497512437810945) + - 0.465 * exp(-T * 0.000564015792442188) + exp(-5333 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[28]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[28] - g_RT[51])) * (refC) * (sc[51]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[28] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 311: C2H5 + CH3 (+M) <=> C3H8 (+M) - const amrex::Real k_f = 9430000; - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 2.71e+62 * exp(-16.82 * logT - 6574.52573873866 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.8473 * exp(-T * 0.00343642611683849) + - 0.1527 * exp(-T * 0.000364697301239971) + exp(-7748 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[12] * sc[25]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[12] + g_RT[25] - g_RT[50])) * (refC) * (sc[50]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[25] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 317: C2H4 + CH3 (+M) <=> C3H7 (+M) - const amrex::Real k_f = 2.55 * exp((1.6) * logT - (2868.3349950869) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 3e+51 * exp(-14.6 * logT - 9143.44681767176 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.8106 * exp(-T * 0.0036101083032491) + - 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[12] * sc[24]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[12] + g_RT[24] - g_RT[49])) * (refC) * (sc[49]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[24] -= qdot; - wdot[49] += qdot; - } - - { - // reaction 319: C3H7 + H (+M) <=> C3H8 (+M) - const amrex::Real k_f = 36130000; - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 4.42e+49 * exp(-13.545 * logT - 5715.0316735442 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.685 * exp(-T * 0.002710027100271) + - 0.315 * exp(-T * 0.00030441400304414) + exp(-6667 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[49]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[49] - g_RT[50])) * (refC) * (sc[50]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[49] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 11: CO + O (+M) <=> CO2 (+M) - const amrex::Real k_f = 18000 * exp(-(1200.17174794426) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[3] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + (2.5) * sc[15] + (2) * sc[26] + - (-0.5) * sc[48]; - const amrex::Real redP = Corr / k_f * 602 * exp(-1509.64999741416 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[2] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[14] - g_RT[15])) * (refC) * (sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 184: N2O (+M) <=> N2 + O (+M) - const amrex::Real k_f = 79100000000 * exp(-(28190.1976183804) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.375) * sc[48]; - const amrex::Real redP = - Corr / k_f * 637000000 * exp(-28502.1919511793 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[37]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] + g_RT[37] - g_RT[47])) * - (refCinv) * (sc[2] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[37] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 236: H + HCN (+M) <=> H2CN (+M) - const amrex::Real k_f = 33000000; - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 140000000000000 * exp(-3.4 * logT - 956.111665028967 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[1] * sc[40]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[40] - g_RT[41])) * (refC) * (sc[41]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[40] -= qdot; - wdot[41] += qdot; - } - - { - // reaction 346: CH3F (+M) <=> CH2(S) + HF (+M) - const amrex::Real k_f = 100000000000000 * exp(-(42773.4165934012) * invT); - amrex::Real Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + sc[53] + (5) * sc[56] + - (5) * sc[57] + (5) * sc[58]; - const amrex::Real redP = - Corr / k_f * 15000000000 * exp(-33966.6217251528 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[56]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[11] - g_RT[53] + g_RT[56])) * (refCinv) * - (sc[11] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[53] += qdot; - wdot[56] -= qdot; - } - - { - // reaction 433: CF2 (+M) <=> CF + F (+M) - const amrex::Real k_f = 530000000000000 * exp(-(59530.5315646983) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48] + sc[53] + - (5) * sc[56] + (5) * sc[57] + (5) * sc[58] + - (5) * sc[59]; - const amrex::Real redP = - Corr / k_f * 2290000000 * exp(-48042.0950843766 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[64]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[54] + g_RT[64] - g_RT[65])) * (refCinv) * - (sc[54] * sc[65]); - const amrex::Real qdot = qf - qr; - wdot[54] += qdot; - wdot[64] -= qdot; - wdot[65] += qdot; - } - - { - // reaction 498: CF3 (+M) <=> CF2 + F (+M) - const amrex::Real k_f = 1e+15 * exp(-(41449.9567623348) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48] + sc[53] + - (5) * sc[56] + (5) * sc[57] + (5) * sc[58]; - const amrex::Real redP = - Corr / k_f * 5000000000 * exp(-30021.9062819096 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[62]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[54] + g_RT[62] - g_RT[64])) * (refCinv) * - (sc[54] * sc[64]); - const amrex::Real qdot = qf - qr; - wdot[54] += qdot; - wdot[62] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 0: 2 O + M <=> O2 + M - const amrex::Real k_f = 120000 * exp((-1) * logT); - const amrex::Real Corr = mixture + (1.4) * sc[0] + (14.4) * sc[5] + sc[13] + - (0.75) * sc[14] + (2.6) * sc[15] + (2) * sc[26] + - (-0.17) * sc[48]; - const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC) * (sc[3]); - const amrex::Real qdot = qf - qr; - wdot[2] -= 2.000000 * qdot; - wdot[3] += qdot; - } - - { - // reaction 1: H + O + M <=> OH + M - const amrex::Real k_f = 500000 * exp((-1) * logT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[2]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[2] - g_RT[4])) * (refC) * (sc[4]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] -= qdot; - wdot[4] += qdot; - } - - { - // reaction 32: H + O2 + M <=> HO2 + M - const amrex::Real k_f = 2800000 * exp((-0.86) * logT); - const amrex::Real Corr = mixture + (-1) * sc[3] + (-1) * sc[5] + - (-0.25) * sc[14] + (0.5) * sc[15] + - (0.5) * sc[26] + (-1) * sc[47] + (-1) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[3]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[6]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - } - - { - // reaction 33: H + O2 + O2 <=> HO2 + O2 - const amrex::Real k_f = 20800000 * exp((-1.24) * logT); - const amrex::Real qf = k_f * (sc[1] * (sc[3] * sc[3])); - const amrex::Real qr = - k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[3] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - } - - { - // reaction 34: H + O2 + H2O <=> HO2 + H2O - const amrex::Real k_f = 11260000 * exp((-0.76) * logT); - const amrex::Real qf = k_f * (sc[1] * sc[3] * sc[5]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[5] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - } - - { - // reaction 35: H + O2 + N2 <=> HO2 + N2 - const amrex::Real k_f = 26000000 * exp((-1.24) * logT); - const amrex::Real qf = k_f * (sc[1] * sc[3] * sc[47]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[6] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - } - - { - // reaction 36: H + O2 + AR <=> HO2 + AR - const amrex::Real k_f = 700000 * exp((-0.8) * logT); - const amrex::Real qf = k_f * (sc[1] * sc[3] * sc[48]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[6] * sc[48]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - } - - { - // reaction 38: 2 H + M <=> H2 + M - const amrex::Real k_f = 1000000 * exp((-1) * logT); - const amrex::Real Corr = mixture + (-1) * sc[0] + (-1) * sc[5] + sc[13] + - (-1) * sc[15] + (2) * sc[26] + (-0.37) * sc[48]; - const amrex::Real qf = Corr * k_f * ((sc[1] * sc[1])); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * (sc[0]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= 2.000000 * qdot; - } - - { - // reaction 39: 2 H + H2 <=> H2 + H2 - const amrex::Real k_f = 90000 * exp((-0.6) * logT); - const amrex::Real qf = k_f * (sc[0] * (sc[1] * sc[1])); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * ((sc[0] * sc[0])); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= 2.000000 * qdot; - } - - { - // reaction 40: 2 H + H2O <=> H2 + H2O - const amrex::Real k_f = 60000000 * exp((-1.25) * logT); - const amrex::Real qf = k_f * ((sc[1] * sc[1]) * sc[5]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * (sc[0] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= 2.000000 * qdot; - } - - { - // reaction 41: 2 H + CO2 <=> H2 + CO2 - const amrex::Real k_f = 550000000 * exp((-2) * logT); - const amrex::Real qf = k_f * ((sc[1] * sc[1]) * sc[15]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * (sc[0] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= 2.000000 * qdot; - } - - { - // reaction 42: H + OH + M <=> H2O + M - const amrex::Real k_f = 22000000000 * exp((-2) * logT); - const amrex::Real Corr = mixture + (-0.27) * sc[0] + (2.65) * sc[5] + - sc[13] + (2) * sc[26] + (-0.62) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[4]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[4] - g_RT[5])) * (refC) * (sc[5]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - } - - { - // reaction 165: HCO + H2O <=> CO + H + H2O - const amrex::Real k_f = - 1500000000000 * exp((-1) * logT - (8554.68331868023) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[16]); - const amrex::Real qr = k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * - (refCinv) * (sc[1] * sc[5] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 166: HCO + M <=> CO + H + M - const amrex::Real k_f = - 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); - const amrex::Real Corr = mixture + sc[0] + (-1) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26]; - const amrex::Real qf = Corr * k_f * (sc[16]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * - (refCinv) * (sc[1] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 186: NO + O + M <=> NO2 + M - const amrex::Real k_f = 106000000 * exp((-1.41) * logT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[35]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[35] - g_RT[36])) * (refC) * (sc[36]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[35] -= qdot; - wdot[36] += qdot; - } - - { - // reaction 204: NNH + M <=> H + N2 + M - const amrex::Real k_f = - 130000000 * exp((-0.11) * logT - (2506.0189957075) * invT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[34]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * - (refCinv) * (sc[1] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 211: H + NO + M <=> HNO + M - const amrex::Real k_f = - 44800000 * exp((-1.32) * logT - (372.380332695493) * invT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[35]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[35] - g_RT[38])) * (refC) * (sc[38]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[35] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 226: NCO + M <=> CO + N + M - const amrex::Real k_f = 310000000 * exp(-(27198.8607867451) * invT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[46]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[14] - g_RT[30] + g_RT[46])) * (refCinv) * - (sc[14] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[30] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 229: HCN + M <=> CN + H + M - const amrex::Real k_f = - 1.04e+23 * exp((-3.3) * logT - (63707.2298908775) * invT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[40]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] - g_RT[39] + g_RT[40])) * - (refCinv) * (sc[1] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[39] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 268: HNCO + M <=> CO + NH + M - const amrex::Real k_f = 11800000000 * exp(-(42632.5159269759) * invT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[45]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[14] - g_RT[31] + g_RT[45])) * (refCinv) * - (sc[14] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[31] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 302: CH3CHO + CH3 => CH4 + CO + CH3 - const amrex::Real k_f = - 2.72 * exp((1.77) * logT - (2979.04266156394) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[13] += qdot; - wdot[14] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 332: CO + F + M <=> CFO + M - const amrex::Real k_f = - 30900000 * exp((-1.4) * logT - (-245.066516246898) * invT); - const amrex::Real Corr = mixture + sc[0] + (17) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26]; - const amrex::Real qf = Corr * k_f * (sc[14] * sc[54]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[14] + g_RT[54] - g_RT[69])) * (refC) * (sc[69]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[54] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 340: HF + M <=> F + H + M - const amrex::Real k_f = 31200000 * exp(-(49979.4792477248) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[53]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] + g_RT[53] - g_RT[54])) * - (refCinv) * (sc[1] * sc[54]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[53] -= qdot; - wdot[54] += qdot; - } - - { - // reaction 349: CHF + HF + M <=> CH2F2 + M - const amrex::Real k_f = - 304000000000000 * exp((-3.26) * logT - (2043.05966316716) * invT); - const amrex::Real Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + sc[53] + - (5) * sc[56] + (5) * sc[57] + (5) * sc[58]; - const amrex::Real qf = Corr * k_f * (sc[53] * sc[63]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[53] - g_RT[57] + g_RT[63])) * (refC) * (sc[57]); - const amrex::Real qdot = qf - qr; - wdot[53] -= qdot; - wdot[57] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 352: CHF3 + M <=> CF2 + HF + M - const amrex::Real k_f = - 3.41e+24 * exp((-4) * logT - (34747.1107738159) * invT); - const amrex::Real Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + sc[53] + - (5) * sc[56] + (5) * sc[57] + (5) * sc[58]; - const amrex::Real qf = Corr * k_f * (sc[58]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[53] + g_RT[58] - g_RT[64])) * (refCinv) * - (sc[53] * sc[64]); - const amrex::Real qdot = qf - qr; - wdot[53] += qdot; - wdot[58] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 353: CF4 + M <=> CF3 + F + M - const amrex::Real k_f = - 9e+28 * exp((-4.64) * logT - (61593.7198944977) * invT); - const amrex::Real Corr = - mixture + sc[0] + (8) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (5) * sc[56] + (5) * sc[57] + (5) * sc[58] + (5) * sc[59]; - const amrex::Real qf = Corr * k_f * (sc[59]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[54] + g_RT[59] - g_RT[62])) * (refCinv) * - (sc[54] * sc[62]); - const amrex::Real qdot = qf - qr; - wdot[54] += qdot; - wdot[59] -= qdot; - wdot[62] += qdot; - } - - { - // reaction 410: CF3O + M <=> CF2O + F + M - const amrex::Real k_f = - 9.03e+20 * exp((-3.42) * logT - (10919.8016479624) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[66]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[54] + g_RT[66] - g_RT[67])) * (refCinv) * - (sc[54] * sc[67]); - const amrex::Real qdot = qf - qr; - wdot[54] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 449: CHFO + M <=> CO + HF + M - const amrex::Real k_f = - 2.48e+19 * exp((-3) * logT - (21638.3166296029) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[68]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[14] - g_RT[53] + g_RT[68])) * (refCinv) * - (sc[14] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[53] += qdot; - wdot[68] -= qdot; - } - - { - // reaction 502: 2 F + M <=> F2 + M - const amrex::Real k_f = 100; - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * ((sc[54] * sc[54])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[54] - g_RT[55])) * (refC) * (sc[55]); - const amrex::Real qdot = qf - qr; - wdot[54] -= 2.000000 * qdot; - wdot[55] += qdot; - } - - { - // reaction 2: H2 + O <=> H + OH - const amrex::Real k_f = - 0.0387 * exp((2.7) * logT - (3150.13632793755) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[2]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[2] - g_RT[4])) * (sc[1] * sc[4]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[4] += qdot; - } - - { - // reaction 3: HO2 + O <=> O2 + OH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[2] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6])) * (sc[3] * sc[4]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[4] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 4: H2O2 + O <=> HO2 + OH - const amrex::Real k_f = 9.63 * exp((2) * logT - (2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[7]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[6] + g_RT[7])) * (sc[4] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 5: CH + O <=> CO + H - const amrex::Real k_f = 57000000; - const amrex::Real qf = k_f * (sc[2] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[9] - g_RT[14])) * (sc[1] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[9] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 6: CH2 + O <=> H + HCO - const amrex::Real k_f = 80000000; - const amrex::Real qf = k_f * (sc[2] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[10] - g_RT[16])) * (sc[1] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[10] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 7: CH2(S) + O <=> CO + H2 - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[2] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[11] - g_RT[14])) * (sc[0] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[11] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 8: CH2(S) + O <=> H + HCO - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[2] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[11] - g_RT[16])) * (sc[1] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[11] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 9: CH3 + O <=> CH2O + H - const amrex::Real k_f = 50600000; - const amrex::Real qf = k_f * (sc[2] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[12] - g_RT[17])) * (sc[1] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[12] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 10: CH4 + O <=> CH3 + OH - const amrex::Real k_f = - 1020 * exp((1.5) * logT - (4327.66332592059) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[13]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[12] + g_RT[13])) * (sc[4] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 12: HCO + O <=> CO + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[14] + g_RT[16])) * (sc[4] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 13: HCO + O <=> CO2 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[16]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[15] + g_RT[16])) * (sc[1] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[15] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 14: CH2O + O <=> HCO + OH - const amrex::Real k_f = 39000000 * exp(-(1781.38699694871) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[16] + g_RT[17])) * (sc[4] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 15: CH2OH + O <=> CH2O + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[2] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[18])) * (sc[4] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[17] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 16: CH3O + O <=> CH2O + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[2] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[19])) * (sc[4] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[17] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 17: CH3OH + O <=> CH2OH + OH - const amrex::Real k_f = - 0.388 * exp((2.5) * logT - (1559.97166399463) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[18] + g_RT[20])) * (sc[4] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[18] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 18: CH3OH + O <=> CH3O + OH - const amrex::Real k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[19] + g_RT[20])) * (sc[4] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[19] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 19: C2H + O <=> CH + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[2] * sc[21]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[14] + g_RT[21])) * (sc[9] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[21] -= qdot; - } - - { - // reaction 20: C2H2 + O <=> H + HCCO - const amrex::Real k_f = 13.5 * exp((2) * logT - (956.111665028967) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[22]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[22] - g_RT[27])) * (sc[1] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[22] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 21: C2H2 + O <=> C2H + OH - const amrex::Real k_f = - 46000000000000 * exp((-1.41) * logT - (14568.1224750466) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[21] + g_RT[22])) * (sc[4] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[21] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 22: C2H2 + O <=> CH2 + CO - const amrex::Real k_f = 6.94 * exp((2) * logT - (956.111665028967) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[22]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] - g_RT[14] + g_RT[22])) * - (sc[10] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[14] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 23: C2H3 + O <=> CH2CO + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[23]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[23] - g_RT[28])) * (sc[1] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[23] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 24: C2H4 + O <=> CH3 + HCO - const amrex::Real k_f = - 12.5 * exp((1.83) * logT - (110.707666477038) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[24]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[12] - g_RT[16] + g_RT[24])) * - (sc[12] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[12] += qdot; - wdot[16] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 25: C2H5 + O <=> CH2O + CH3 - const amrex::Real k_f = 22400000; - const amrex::Real qf = k_f * (sc[2] * sc[25]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[12] - g_RT[17] + g_RT[25])) * - (sc[12] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[12] += qdot; - wdot[17] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 26: C2H6 + O <=> C2H5 + OH - const amrex::Real k_f = - 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[26]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[25] + g_RT[26])) * (sc[4] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[25] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 27: HCCO + O <=> 2 CO + H - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[2] * sc[27]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] - 2.000000 * g_RT[14] + g_RT[27])) * - (refCinv) * (sc[1] * (sc[14] * sc[14])); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[14] += 2.000000 * qdot; - wdot[27] -= qdot; - } - - { - // reaction 28: CH2CO + O <=> HCCO + OH - const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[28]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[27] + g_RT[28])) * (sc[4] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[27] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 29: CH2CO + O <=> CH2 + CO2 - const amrex::Real k_f = 1750000 * exp(-(679.342498836372) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] - g_RT[15] + g_RT[28])) * - (sc[10] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[15] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 30: CO + O2 <=> CO2 + O - const amrex::Real k_f = 2500000 * exp(-(24053.7566254656) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[14] - g_RT[15])) * (sc[2] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 31: CH2O + O2 <=> HCO + HO2 - const amrex::Real k_f = 100000000 * exp(-(20128.6666321888) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[16] + g_RT[17])) * (sc[6] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 37: H + O2 <=> O + OH - const amrex::Real k_f = - 26500000000 * exp((-0.6707) * logT - (8575.31520197823) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[3]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4])) * (sc[2] * sc[4]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[4] += qdot; - } - - { - // reaction 43: H + HO2 <=> H2O + O - const amrex::Real k_f = 3970000 * exp(-(337.658382754967) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[5] + g_RT[6])) * (sc[2] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[5] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 44: H + HO2 <=> H2 + O2 - const amrex::Real k_f = 44800000 * exp(-(537.435399079441) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[6]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] + g_RT[6])) * (sc[0] * sc[3]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 45: H + HO2 <=> 2 OH - const amrex::Real k_f = 84000000 * exp(-(319.542582785997) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - 2.000000 * g_RT[4] + g_RT[6])) * ((sc[4] * sc[4])); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += 2.000000 * qdot; - wdot[6] -= qdot; - } - - { - // reaction 46: H + H2O2 <=> H2 + HO2 - const amrex::Real k_f = 12.1 * exp((2) * logT - (2616.72666218454) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[7]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[6] + g_RT[7])) * (sc[0] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[6] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 47: H + H2O2 <=> H2O + OH - const amrex::Real k_f = 10000000 * exp(-(1811.57999689699) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[7]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[5] + g_RT[7])) * (sc[4] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[5] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 48: CH + H <=> C + H2 - const amrex::Real k_f = 165000000; - const amrex::Real qf = k_f * (sc[1] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[8] + g_RT[9])) * (sc[0] * sc[8]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[8] += qdot; - wdot[9] -= qdot; - } - - { - // reaction 50: CH2(S) + H <=> CH + H2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[1] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[11])) * (sc[0] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[9] += qdot; - wdot[11] -= qdot; - } - - { - // reaction 52: CH4 + H <=> CH3 + H2 - const amrex::Real k_f = - 660 * exp((1.62) * logT - (5454.86865732316) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[13]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[12] + g_RT[13])) * (sc[0] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 54: H + HCO <=> CO + H2 - const amrex::Real k_f = 73400000; - const amrex::Real qf = k_f * (sc[1] * sc[16]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[14] + g_RT[16])) * (sc[0] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 57: CH2O + H <=> H2 + HCO - const amrex::Real k_f = - 57.4 * exp((1.9) * logT - (1379.82009763654) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[17]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[16] + g_RT[17])) * (sc[0] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 59: CH2OH + H <=> CH2O + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[1] * sc[18]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[18])) * (sc[0] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[17] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 60: CH2OH + H <=> CH3 + OH - const amrex::Real k_f = - 165000 * exp((0.65) * logT - (-142.91353308854) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[18])) * (sc[4] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[12] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 61: CH2OH + H <=> CH2(S) + H2O - const amrex::Real k_f = - 32800000 * exp((-0.09) * logT - (306.962166140879) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[18])) * (sc[5] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 63: CH3O + H <=> CH2OH + H - const amrex::Real k_f = - 41.5 * exp((1.63) * logT - (968.188865008281) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[18] + g_RT[19])) * (sc[1] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[1] += qdot; - wdot[18] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 64: CH3O + H <=> CH2O + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[1] * sc[19]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[19])) * (sc[0] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[17] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 65: CH3O + H <=> CH3 + OH - const amrex::Real k_f = - 1500000 * exp((0.5) * logT - (-55.3538332385192) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[19])) * (sc[4] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[12] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 66: CH3O + H <=> CH2(S) + H2O - const amrex::Real k_f = - 262000000 * exp((-0.23) * logT - (538.44183241105) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[19])) * (sc[5] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 67: CH3OH + H <=> CH2OH + H2 - const amrex::Real k_f = 17 * exp((2.1) * logT - (2450.66516246898) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[18] + g_RT[20])) * (sc[0] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[18] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 68: CH3OH + H <=> CH3O + H2 - const amrex::Real k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[19] + g_RT[20])) * (sc[0] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[19] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 72: C2H3 + H <=> C2H2 + H2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[1] * sc[23]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[22] + g_RT[23])) * (sc[0] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[22] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 74: C2H4 + H <=> C2H3 + H2 - const amrex::Real k_f = - 1.325 * exp((2.53) * logT - (6159.37198944977) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[24]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[23] + g_RT[24])) * (sc[0] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[23] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 76: C2H5 + H <=> C2H4 + H2 - const amrex::Real k_f = 2000000; - const amrex::Real qf = k_f * (sc[1] * sc[25]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[24] + g_RT[25])) * (sc[0] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[24] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 77: C2H6 + H <=> C2H5 + H2 - const amrex::Real k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[26]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[25] + g_RT[26])) * (sc[0] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[25] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 78: H + HCCO <=> CH2(S) + CO - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[1] * sc[27]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[11] - g_RT[14] + g_RT[27])) * - (sc[11] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[11] += qdot; - wdot[14] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 79: CH2CO + H <=> H2 + HCCO - const amrex::Real k_f = 50000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[28]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[27] + g_RT[28])) * (sc[0] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[27] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 80: CH2CO + H <=> CH3 + CO - const amrex::Real k_f = 11300000 * exp(-(1725.02673037858) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[12] - g_RT[14] + g_RT[28])) * - (sc[12] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 81: H + HCCOH <=> CH2CO + H - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[1] * sc[29]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[28] + g_RT[29])) * (sc[1] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[1] += qdot; - wdot[28] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 83: H2 + OH <=> H + H2O - const amrex::Real k_f = - 216 * exp((1.51) * logT - (1726.03316371019) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[4]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[4] - g_RT[5])) * (sc[1] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - } - - { - // reaction 85: 2 OH <=> H2O + O - const amrex::Real k_f = - 0.0357 * exp((2.4) * logT - (-1061.78716484796) * invT); - const amrex::Real qf = k_f * ((sc[4] * sc[4])); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[4] - g_RT[5])) * (sc[2] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= 2.000000 * qdot; - wdot[5] += qdot; - } - - { - // reaction 86: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = 14500000 * exp(-(-251.60833290236) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[6]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])) * (sc[3] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 87: H2O2 + OH <=> H2O + HO2 - const amrex::Real k_f = 2000000 * exp(-(214.873516298615) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[7]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])) * (sc[5] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 88: H2O2 + OH <=> H2O + HO2 - const amrex::Real k_f = 1700000000000 * exp(-(14799.6021413168) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[7]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])) * (sc[5] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 89: C + OH <=> CO + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[4] * sc[8]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[8] - g_RT[14])) * (sc[1] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[8] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 90: CH + OH <=> H + HCO - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[4] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[9] - g_RT[16])) * (sc[1] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[9] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 91: CH2 + OH <=> CH2O + H - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[4] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[10] - g_RT[17])) * (sc[1] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[10] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 92: CH2 + OH <=> CH + H2O - const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[10]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[9] + g_RT[10])) * (sc[5] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 93: CH2(S) + OH <=> CH2O + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[4] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[11] - g_RT[17])) * (sc[1] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[11] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 95: CH3 + OH <=> CH2 + H2O - const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[12]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[10] + g_RT[12])) * (sc[5] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[10] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 96: CH3 + OH <=> CH2(S) + H2O - const amrex::Real k_f = - 644000000000 * exp((-1.34) * logT - (713.058015445288) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[12]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[12])) * (sc[5] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 97: CH4 + OH <=> CH3 + H2O - const amrex::Real k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[13]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[12] + g_RT[13])) * (sc[5] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 98: CO + OH <=> CO2 + H - const amrex::Real k_f = - 47.6 * exp((1.228) * logT - (35.2251666063304) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[14] - g_RT[15])) * (sc[1] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 99: HCO + OH <=> CO + H2O - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[4] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[14] + g_RT[16])) * (sc[5] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 100: CH2O + OH <=> H2O + HCO - const amrex::Real k_f = - 3430 * exp((1.18) * logT - (-224.93784961471) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[16] + g_RT[17])) * (sc[5] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 101: CH2OH + OH <=> CH2O + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[4] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[18])) * (sc[5] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[17] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 102: CH3O + OH <=> CH2O + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[4] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19])) * (sc[5] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[17] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 103: CH3OH + OH <=> CH2OH + H2O - const amrex::Real k_f = 1.44 * exp((2) * logT - (-422.701999275965) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[18] + g_RT[20])) * (sc[5] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[18] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 104: CH3OH + OH <=> CH3O + H2O - const amrex::Real k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[19] + g_RT[20])) * (sc[5] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[19] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 105: C2H + OH <=> H + HCCO - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[4] * sc[21]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[21] - g_RT[27])) * (sc[1] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[21] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 106: C2H2 + OH <=> CH2CO + H - const amrex::Real k_f = - 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[22]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[28])) * (sc[1] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[22] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 107: C2H2 + OH <=> H + HCCOH - const amrex::Real k_f = - 0.504 * exp((2.3) * logT - (6793.42498836372) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[22]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[29])) * (sc[1] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[22] -= qdot; - wdot[29] += qdot; - } - - { - // reaction 108: C2H2 + OH <=> C2H + H2O - const amrex::Real k_f = 33.7 * exp((2) * logT - (7045.03332126608) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[21] + g_RT[22])) * (sc[5] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[21] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 109: C2H2 + OH <=> CH3 + CO - const amrex::Real k_f = - 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[22]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[12] - g_RT[14] + g_RT[22])) * - (sc[12] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 110: C2H3 + OH <=> C2H2 + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[4] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[23])) * (sc[5] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[22] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 111: C2H4 + OH <=> C2H3 + H2O - const amrex::Real k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[23] + g_RT[24])) * (sc[5] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[23] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 112: C2H6 + OH <=> C2H5 + H2O - const amrex::Real k_f = - 3.54 * exp((2.12) * logT - (437.798499250106) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[26]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[25] + g_RT[26])) * (sc[5] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[25] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 113: CH2CO + OH <=> H2O + HCCO - const amrex::Real k_f = 7500000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[28]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[27] + g_RT[28])) * (sc[5] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[27] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 114: 2 HO2 <=> H2O2 + O2 - const amrex::Real k_f = 130000 * exp(-(-820.243165261693) * invT); - const amrex::Real qf = k_f * ((sc[6] * sc[6])); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])) * (sc[3] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= 2.000000 * qdot; - wdot[7] += qdot; - } - - { - // reaction 115: 2 HO2 <=> H2O2 + O2 - const amrex::Real k_f = 420000000 * exp(-(6038.59998965664) * invT); - const amrex::Real qf = k_f * ((sc[6] * sc[6])); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])) * (sc[3] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= 2.000000 * qdot; - wdot[7] += qdot; - } - - { - // reaction 116: CH2 + HO2 <=> CH2O + OH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[6] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[10] - g_RT[17])) * (sc[4] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[10] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 117: CH3 + HO2 <=> CH4 + O2 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[6] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[12] - g_RT[13])) * (sc[3] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[12] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 118: CH3 + HO2 <=> CH3O + OH - const amrex::Real k_f = 37800000; - const amrex::Real qf = k_f * (sc[6] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[12] - g_RT[19])) * (sc[4] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[12] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 119: CO + HO2 <=> CO2 + OH - const amrex::Real k_f = 150000000 * exp(-(11875.9133129914) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[14] - g_RT[15])) * (sc[4] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 120: CH2O + HO2 <=> H2O2 + HCO - const amrex::Real k_f = 5.6 * exp((2) * logT - (6038.59998965664) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[16] + g_RT[17])) * (sc[7] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 121: C + O2 <=> CO + O - const amrex::Real k_f = 58000000 * exp(-(289.852799503519) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[8]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[8] - g_RT[14])) * (sc[2] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[8] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 122: C + CH2 <=> C2H + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[8] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[10] - g_RT[21])) * (sc[1] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[8] -= qdot; - wdot[10] -= qdot; - wdot[21] += qdot; - } - - { - // reaction 123: C + CH3 <=> C2H2 + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[8] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[12] - g_RT[22])) * (sc[1] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[8] -= qdot; - wdot[12] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 124: CH + O2 <=> HCO + O - const amrex::Real k_f = 67100000; - const amrex::Real qf = k_f * (sc[3] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[16])) * (sc[2] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[9] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 125: CH + H2 <=> CH2 + H - const amrex::Real k_f = 108000000 * exp(-(1565.00383065268) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[9]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[9] - g_RT[10])) * (sc[1] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[9] -= qdot; - wdot[10] += qdot; - } - - { - // reaction 126: CH + H2O <=> CH2O + H - const amrex::Real k_f = 5710000 * exp(-(-379.928582682563) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[5] + g_RT[9] - g_RT[17])) * (sc[1] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[5] -= qdot; - wdot[9] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 127: CH + CH2 <=> C2H2 + H - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[9] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[10] - g_RT[22])) * (sc[1] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[9] -= qdot; - wdot[10] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 128: CH + CH3 <=> C2H3 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[9] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[12] - g_RT[23])) * (sc[1] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[9] -= qdot; - wdot[12] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 129: CH + CH4 <=> C2H4 + H - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[9] * sc[13]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[13] - g_RT[24])) * (sc[1] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[9] -= qdot; - wdot[13] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 131: CH + CO2 <=> CO + HCO - const amrex::Real k_f = 190000000 * exp(-(7946.79758638813) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[15]); - const amrex::Real qr = k_f * - exp(-(g_RT[9] - g_RT[14] + g_RT[15] - g_RT[16])) * - (sc[14] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[14] += qdot; - wdot[15] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 132: CH + CH2O <=> CH2CO + H - const amrex::Real k_f = 94600000 * exp(-(-259.156582889431) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[17]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[17] - g_RT[28])) * (sc[1] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[9] -= qdot; - wdot[17] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 133: CH + HCCO <=> C2H2 + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[9] * sc[27]); - const amrex::Real qr = k_f * - exp(-(g_RT[9] - g_RT[14] - g_RT[22] + g_RT[27])) * - (sc[14] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[14] += qdot; - wdot[22] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 134: CH2 + O2 => CO + H + OH - const amrex::Real k_f = 5000000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[10] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 135: CH2 + H2 <=> CH3 + H - const amrex::Real k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[10]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[10] - g_RT[12])) * (sc[1] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[10] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 136: 2 CH2 <=> C2H2 + H2 - const amrex::Real k_f = 1600000000 * exp(-(6010.41985637157) * invT); - const amrex::Real qf = k_f * ((sc[10] * sc[10])); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + 2.000000 * g_RT[10] - g_RT[22])) * - (sc[0] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[10] -= 2.000000 * qdot; - wdot[22] += qdot; - } - - { - // reaction 137: CH2 + CH3 <=> C2H4 + H - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[10] * sc[12]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[10] + g_RT[12] - g_RT[24])) * - (sc[1] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[10] -= qdot; - wdot[12] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 138: CH2 + CH4 <=> 2 CH3 - const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[13]); - const amrex::Real qr = k_f * - exp(-(g_RT[10] - 2.000000 * g_RT[12] + g_RT[13])) * - ((sc[12] * sc[12])); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[12] += 2.000000 * qdot; - wdot[13] -= qdot; - } - - { - // reaction 140: CH2 + HCCO <=> C2H3 + CO - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[10] * sc[27]); - const amrex::Real qr = k_f * - exp(-(g_RT[10] - g_RT[14] - g_RT[23] + g_RT[27])) * - (sc[14] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[14] += qdot; - wdot[23] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 141: CH2(S) + N2 <=> CH2 + N2 - const amrex::Real k_f = 15000000 * exp(-(301.929999482832) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[47]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[11] + g_RT[47] - g_RT[47])) * - (sc[10] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[47] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 142: AR + CH2(S) <=> AR + CH2 - const amrex::Real k_f = 9000000 * exp(-(301.929999482832) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[48]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[11] + g_RT[48] - g_RT[48])) * - (sc[10] * sc[48]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[48] -= qdot; - wdot[48] += qdot; - } - - { - // reaction 143: CH2(S) + O2 <=> CO + H + OH - const amrex::Real k_f = 28000000; - const amrex::Real qf = k_f * (sc[3] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[11] - g_RT[14])) * - (refCinv) * (sc[1] * sc[4] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[11] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 144: CH2(S) + O2 <=> CO + H2O - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[3] * sc[11]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[11] - g_RT[14])) * (sc[5] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[11] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 145: CH2(S) + H2 <=> CH3 + H - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[0] * sc[11]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[11] - g_RT[12])) * (sc[1] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[11] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 147: CH2(S) + H2O <=> CH2 + H2O - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[5] * sc[11]); - const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[10] + g_RT[11])) * (sc[5] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[5] += qdot; - wdot[10] += qdot; - wdot[11] -= qdot; - } - - { - // reaction 148: CH2(S) + CH3 <=> C2H4 + H - const amrex::Real k_f = 12000000 * exp(-(-286.83349950869) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[12]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[11] + g_RT[12] - g_RT[24])) * - (sc[1] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[11] -= qdot; - wdot[12] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 149: CH2(S) + CH4 <=> 2 CH3 - const amrex::Real k_f = 16000000 * exp(-(-286.83349950869) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[13]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - 2.000000 * g_RT[12] + g_RT[13])) * - ((sc[12] * sc[12])); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += 2.000000 * qdot; - wdot[13] -= qdot; - } - - { - // reaction 150: CH2(S) + CO <=> CH2 + CO - const amrex::Real k_f = 9000000; - const amrex::Real qf = k_f * (sc[11] * sc[14]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[11] + g_RT[14] - g_RT[14])) * - (sc[10] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[14] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 151: CH2(S) + CO2 <=> CH2 + CO2 - const amrex::Real k_f = 7000000; - const amrex::Real qf = k_f * (sc[11] * sc[15]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[11] + g_RT[15] - g_RT[15])) * - (sc[10] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[15] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 152: CH2(S) + CO2 <=> CH2O + CO - const amrex::Real k_f = 14000000; - const amrex::Real qf = k_f * (sc[11] * sc[15]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[14] + g_RT[15] - g_RT[17])) * - (sc[14] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[14] += qdot; - wdot[15] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 153: C2H6 + CH2(S) <=> C2H5 + CH3 - const amrex::Real k_f = 40000000 * exp(-(-276.769166192596) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[26]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[25] + g_RT[26])) * - (sc[12] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[25] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 154: CH3 + O2 <=> CH3O + O - const amrex::Real k_f = 35600000 * exp(-(15338.0439737279) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[19])) * (sc[2] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[12] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 155: CH3 + O2 <=> CH2O + OH - const amrex::Real k_f = 2310000 * exp(-(10222.8465658229) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[12]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[17])) * (sc[4] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[12] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 156: CH3 + H2O2 <=> CH4 + HO2 - const amrex::Real k_f = - 0.0245 * exp((2.47) * logT - (2606.66232886845) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[12] - g_RT[13])) * (sc[6] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[12] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 158: 2 CH3 <=> C2H5 + H - const amrex::Real k_f = - 6840000 * exp((0.1) * logT - (5334.09665753003) * invT); - const amrex::Real qf = k_f * ((sc[12] * sc[12])); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + 2.000000 * g_RT[12] - g_RT[25])) * - (sc[1] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[12] -= 2.000000 * qdot; - wdot[25] += qdot; - } - - { - // reaction 159: CH3 + HCO <=> CH4 + CO - const amrex::Real k_f = 26480000; - const amrex::Real qf = k_f * (sc[12] * sc[16]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[14] + g_RT[16])) * - (sc[13] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 160: CH2O + CH3 <=> CH4 + HCO - const amrex::Real k_f = - 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[17]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[16] + g_RT[17])) * - (sc[13] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 161: CH3 + CH3OH <=> CH2OH + CH4 - const amrex::Real k_f = 30 * exp((1.5) * logT - (5001.97365809891) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[20]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[18] + g_RT[20])) * - (sc[13] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[18] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 162: CH3 + CH3OH <=> CH3O + CH4 - const amrex::Real k_f = 10 * exp((1.5) * logT - (5001.97365809891) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[20]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[19] + g_RT[20])) * - (sc[13] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[19] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 163: C2H4 + CH3 <=> C2H3 + CH4 - const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[24]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[23] + g_RT[24])) * - (sc[13] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[23] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 164: C2H6 + CH3 <=> C2H5 + CH4 - const amrex::Real k_f = - 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[26]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[25] + g_RT[26])) * - (sc[13] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[25] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 167: HCO + O2 <=> CO + HO2 - const amrex::Real k_f = 13450000 * exp(-(201.286666321888) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[14] + g_RT[16])) * (sc[6] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 168: CH2OH + O2 <=> CH2O + HO2 - const amrex::Real k_f = 18000000 * exp(-(452.894999224248) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[18])) * (sc[6] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[17] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 169: CH3O + O2 <=> CH2O + HO2 - const amrex::Real k_f = - 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[19])) * (sc[6] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[17] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 170: C2H + O2 <=> CO + HCO - const amrex::Real k_f = 10000000 * exp(-(-379.928582682563) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[21]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[14] - g_RT[16] + g_RT[21])) * - (sc[14] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[16] += qdot; - wdot[21] -= qdot; - } - - { - // reaction 171: C2H + H2 <=> C2H2 + H - const amrex::Real k_f = - 56800 * exp((0.9) * logT - (1002.91081494881) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[21]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[21] - g_RT[22])) * (sc[1] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[21] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 172: C2H3 + O2 <=> CH2O + HCO - const amrex::Real k_f = - 45800000000 * exp((-1.39) * logT - (510.76491579179) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[23]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[16] - g_RT[17] + g_RT[23])) * - (sc[16] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[17] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 174: C2H5 + O2 <=> C2H4 + HO2 - const amrex::Real k_f = 840000 * exp(-(1949.96457999329) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[25]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[24] + g_RT[25])) * (sc[6] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[24] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 175: HCCO + O2 <=> 2 CO + OH - const amrex::Real k_f = 3200000 * exp(-(429.747032597231) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[27]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[14] + g_RT[27])) * - (refCinv) * (sc[4] * (sc[14] * sc[14])); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[14] += 2.000000 * qdot; - wdot[27] -= qdot; - } - - { - // reaction 176: 2 HCCO <=> C2H2 + 2 CO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * ((sc[27] * sc[27])); - const amrex::Real qr = - k_f * exp(-(-2.000000 * g_RT[14] - g_RT[22] + 2.000000 * g_RT[27])) * - (refCinv) * ((sc[14] * sc[14]) * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[14] += 2.000000 * qdot; - wdot[22] += qdot; - wdot[27] -= 2.000000 * qdot; - } - - { - // reaction 177: N + NO <=> N2 + O - const amrex::Real k_f = 27000000 * exp(-(178.641916360675) * invT); - const amrex::Real qf = k_f * (sc[30] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[30] + g_RT[35] - g_RT[47])) * - (sc[2] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[30] -= qdot; - wdot[35] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 178: N + O2 <=> NO + O - const amrex::Real k_f = 9000 * exp((1) * logT - (3270.90832773068) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[30]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[30] - g_RT[35])) * (sc[2] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[30] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 179: N + OH <=> H + NO - const amrex::Real k_f = 33600000 * exp(-(193.738416334817) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[30]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[30] - g_RT[35])) * (sc[1] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[30] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 180: N2O + O <=> N2 + O2 - const amrex::Real k_f = 1400000 * exp(-(5439.77215734902) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[37]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[37] - g_RT[47])) * (sc[3] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[37] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 181: N2O + O <=> 2 NO - const amrex::Real k_f = 29000000 * exp(-(11649.4658133793) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[37]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - 2.000000 * g_RT[35] + g_RT[37])) * - ((sc[35] * sc[35])); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[35] += 2.000000 * qdot; - wdot[37] -= qdot; - } - - { - // reaction 182: H + N2O <=> N2 + OH - const amrex::Real k_f = 387000000 * exp(-(9500.73065039311) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[37]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[37] - g_RT[47])) * (sc[4] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[37] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 183: N2O + OH <=> HO2 + N2 - const amrex::Real k_f = 2000000 * exp(-(10597.7429818474) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[37]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[37] - g_RT[47])) * (sc[6] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[37] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 185: HO2 + NO <=> NO2 + OH - const amrex::Real k_f = 2110000 * exp(-(-241.543999586265) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[35]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[35] - g_RT[36])) * (sc[4] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[35] -= qdot; - wdot[36] += qdot; - } - - { - // reaction 187: NO2 + O <=> NO + O2 - const amrex::Real k_f = 3900000 * exp(-(-120.771999793133) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[35] + g_RT[36])) * (sc[3] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 188: H + NO2 <=> NO + OH - const amrex::Real k_f = 132000000 * exp(-(181.157999689699) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[35] + g_RT[36])) * (sc[4] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 189: NH + O <=> H + NO - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[2] * sc[31]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[31] - g_RT[35])) * (sc[1] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[31] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 190: H + NH <=> H2 + N - const amrex::Real k_f = 32000000 * exp(-(166.061499715557) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[31]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[30] + g_RT[31])) * (sc[0] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[30] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 191: NH + OH <=> H + HNO - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[4] * sc[31]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[31] - g_RT[38])) * (sc[1] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[31] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 192: NH + OH <=> H2O + N - const amrex::Real k_f = 2000 * exp((1.2) * logT); - const amrex::Real qf = k_f * (sc[4] * sc[31]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[30] + g_RT[31])) * (sc[5] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[30] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 193: NH + O2 <=> HNO + O - const amrex::Real k_f = 0.461 * exp((2) * logT - (3270.90832773068) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[31]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[31] - g_RT[38])) * (sc[2] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[31] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 194: NH + O2 <=> NO + OH - const amrex::Real k_f = 1.28 * exp((1.5) * logT - (50.321666580472) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[31]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[31] - g_RT[35])) * (sc[4] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[31] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 195: N + NH <=> H + N2 - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[30] * sc[31]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[30] + g_RT[31] - g_RT[47])) * - (sc[1] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[30] -= qdot; - wdot[31] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 196: H2O + NH <=> H2 + HNO - const amrex::Real k_f = 20000000 * exp(-(6969.55082139537) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[31]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[31] - g_RT[38])) * (sc[0] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[5] -= qdot; - wdot[31] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 197: NH + NO <=> N2 + OH - const amrex::Real k_f = 21600000 * exp((-0.23) * logT); - const amrex::Real qf = k_f * (sc[31] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[31] + g_RT[35] - g_RT[47])) * - (sc[4] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[31] -= qdot; - wdot[35] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 198: NH + NO <=> H + N2O - const amrex::Real k_f = 365000000 * exp((-0.45) * logT); - const amrex::Real qf = k_f * (sc[31] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[31] + g_RT[35] - g_RT[37])) * - (sc[1] * sc[37]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[31] -= qdot; - wdot[35] -= qdot; - wdot[37] += qdot; - } - - { - // reaction 199: NH2 + O <=> NH + OH - const amrex::Real k_f = 3000000; - const amrex::Real qf = k_f * (sc[2] * sc[32]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[31] + g_RT[32])) * (sc[4] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[31] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 200: NH2 + O <=> H + HNO - const amrex::Real k_f = 39000000; - const amrex::Real qf = k_f * (sc[2] * sc[32]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[32] - g_RT[38])) * (sc[1] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[32] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 201: H + NH2 <=> H2 + NH - const amrex::Real k_f = 40000000 * exp(-(1836.74083018723) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[32]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[31] + g_RT[32])) * (sc[0] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[31] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 202: NH2 + OH <=> H2O + NH - const amrex::Real k_f = 90 * exp((1.5) * logT - (-231.479666270171) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[32]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[31] + g_RT[32])) * (sc[5] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[31] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 203: NNH <=> H + N2 - const amrex::Real k_f = 330000000; - const amrex::Real qf = k_f * (sc[34]); - const amrex::Real qr = k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * - (refCinv) * (sc[1] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 205: NNH + O2 <=> HO2 + N2 - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[3] * sc[34]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[34] - g_RT[47])) * (sc[6] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 206: NNH + O <=> N2 + OH - const amrex::Real k_f = 25000000; - const amrex::Real qf = k_f * (sc[2] * sc[34]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[34] - g_RT[47])) * (sc[4] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 207: NNH + O <=> NH + NO - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[2] * sc[34]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[31] + g_RT[34] - g_RT[35])) * - (sc[31] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[31] += qdot; - wdot[34] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 208: H + NNH <=> H2 + N2 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[1] * sc[34]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[34] - g_RT[47])) * (sc[0] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 209: NNH + OH <=> H2O + N2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[4] * sc[34]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[34] - g_RT[47])) * (sc[5] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 210: CH3 + NNH <=> CH4 + N2 - const amrex::Real k_f = 25000000; - const amrex::Real qf = k_f * (sc[12] * sc[34]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] + g_RT[34] - g_RT[47])) * - (sc[13] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 212: HNO + O <=> NO + OH - const amrex::Real k_f = 25000000; - const amrex::Real qf = k_f * (sc[2] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[35] + g_RT[38])) * (sc[4] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[35] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 213: H + HNO <=> H2 + NO - const amrex::Real k_f = - 900000 * exp((0.72) * logT - (332.122999431115) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[38]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[35] + g_RT[38])) * (sc[0] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[35] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 214: HNO + OH <=> H2O + NO - const amrex::Real k_f = 13 * exp((1.9) * logT - (-478.055832514484) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[38])) * (sc[5] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[35] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 215: HNO + O2 <=> HO2 + NO - const amrex::Real k_f = 10000000 * exp(-(6541.81665546136) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[35] + g_RT[38])) * (sc[6] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[35] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 216: CN + O <=> CO + N - const amrex::Real k_f = 77000000; - const amrex::Real qf = k_f * (sc[2] * sc[39]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[30] + g_RT[39])) * - (sc[14] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[30] += qdot; - wdot[39] -= qdot; - } - - { - // reaction 217: CN + OH <=> H + NCO - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[4] * sc[39]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[39] - g_RT[46])) * (sc[1] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[39] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 218: CN + H2O <=> HCN + OH - const amrex::Real k_f = 8000000 * exp(-(3753.99632690321) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[39]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[39] - g_RT[40])) * (sc[4] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[39] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 219: CN + O2 <=> NCO + O - const amrex::Real k_f = 6140000 * exp(-(-221.415332954077) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[39]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[39] - g_RT[46])) * (sc[2] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[39] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 220: CN + H2 <=> H + HCN - const amrex::Real k_f = - 0.295 * exp((2.45) * logT - (1127.20533140257) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[39]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[39] - g_RT[40])) * (sc[1] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[39] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 221: NCO + O <=> CO + NO - const amrex::Real k_f = 23500000; - const amrex::Real qf = k_f * (sc[2] * sc[46]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[35] + g_RT[46])) * - (sc[14] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[35] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 222: H + NCO <=> CO + NH - const amrex::Real k_f = 54000000; - const amrex::Real qf = k_f * (sc[1] * sc[46]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[14] - g_RT[31] + g_RT[46])) * - (sc[14] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[31] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 223: NCO + OH <=> CO + H + NO - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[4] * sc[46]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[14] - g_RT[35] + g_RT[46])) * - (refCinv) * (sc[1] * sc[14] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[14] += qdot; - wdot[35] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 224: N + NCO <=> CO + N2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[30] * sc[46]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[30] + g_RT[46] - g_RT[47])) * - (sc[14] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[30] -= qdot; - wdot[46] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 225: NCO + O2 <=> CO2 + NO - const amrex::Real k_f = 2000000 * exp(-(10064.3333160944) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[46]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[15] - g_RT[35] + g_RT[46])) * - (sc[15] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[15] += qdot; - wdot[35] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 227: NCO + NO <=> CO + N2O - const amrex::Real k_f = - 190000000000 * exp((-1.52) * logT - (372.380332695493) * invT); - const amrex::Real qf = k_f * (sc[35] * sc[46]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[35] - g_RT[37] + g_RT[46])) * - (sc[14] * sc[37]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[35] -= qdot; - wdot[37] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 228: NCO + NO <=> CO2 + N2 - const amrex::Real k_f = - 3800000000000 * exp((-2) * logT - (402.573332643776) * invT); - const amrex::Real qf = k_f * (sc[35] * sc[46]); - const amrex::Real qr = k_f * - exp(-(-g_RT[15] + g_RT[35] + g_RT[46] - g_RT[47])) * - (sc[15] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[35] -= qdot; - wdot[46] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 230: HCN + O <=> H + NCO - const amrex::Real k_f = - 0.0203 * exp((2.64) * logT - (2506.0189957075) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[40]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[40] - g_RT[46])) * (sc[1] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[40] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 231: HCN + O <=> CO + NH - const amrex::Real k_f = - 0.00507 * exp((2.64) * logT - (2506.0189957075) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[40]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[31] + g_RT[40])) * - (sc[14] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[31] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 232: HCN + O <=> CN + OH - const amrex::Real k_f = - 3910 * exp((1.58) * logT - (13385.5633104055) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[40]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[39] + g_RT[40])) * (sc[4] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[39] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 233: HCN + OH <=> H + HOCN - const amrex::Real k_f = 1.1 * exp((2.03) * logT - (6728.0068218091) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[40]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[44])) * (sc[1] * sc[44]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[40] -= qdot; - wdot[44] += qdot; - } - - { - // reaction 234: HCN + OH <=> H + HNCO - const amrex::Real k_f = - 0.0044 * exp((2.26) * logT - (3220.58666115021) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[40]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[45])) * (sc[1] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[40] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 235: HCN + OH <=> CO + NH2 - const amrex::Real k_f = - 0.00016 * exp((2.56) * logT - (4528.94999224248) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[40]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[14] - g_RT[32] + g_RT[40])) * - (sc[14] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[14] += qdot; - wdot[32] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 237: H2CN + N <=> CH2 + N2 - const amrex::Real k_f = 60000000 * exp(-(201.286666321888) * invT); - const amrex::Real qf = k_f * (sc[30] * sc[41]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[30] + g_RT[41] - g_RT[47])) * - (sc[10] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[30] -= qdot; - wdot[41] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 238: C + N2 <=> CN + N - const amrex::Real k_f = 63000000 * exp(-(23158.0309603332) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[47]); - const amrex::Real qr = k_f * - exp(-(g_RT[8] - g_RT[30] - g_RT[39] + g_RT[47])) * - (sc[30] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[30] += qdot; - wdot[39] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 239: CH + N2 <=> HCN + N - const amrex::Real k_f = - 3120 * exp((0.88) * logT - (10129.751482649) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[47]); - const amrex::Real qr = k_f * - exp(-(g_RT[9] - g_RT[30] - g_RT[40] + g_RT[47])) * - (sc[30] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[30] += qdot; - wdot[40] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 241: CH2 + N2 <=> HCN + NH - const amrex::Real k_f = 10000000 * exp(-(37238.0332695493) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[47]); - const amrex::Real qr = k_f * - exp(-(g_RT[10] - g_RT[31] - g_RT[40] + g_RT[47])) * - (sc[31] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[31] += qdot; - wdot[40] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 242: CH2(S) + N2 <=> HCN + NH - const amrex::Real k_f = 100000 * exp(-(32709.0832773068) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[47]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[31] - g_RT[40] + g_RT[47])) * - (sc[31] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[31] += qdot; - wdot[40] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 243: C + NO <=> CN + O - const amrex::Real k_f = 19000000; - const amrex::Real qf = k_f * (sc[8] * sc[35]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[8] + g_RT[35] - g_RT[39])) * (sc[2] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[8] -= qdot; - wdot[35] -= qdot; - wdot[39] += qdot; - } - - { - // reaction 244: C + NO <=> CO + N - const amrex::Real k_f = 29000000; - const amrex::Real qf = k_f * (sc[8] * sc[35]); - const amrex::Real qr = k_f * - exp(-(g_RT[8] - g_RT[14] - g_RT[30] + g_RT[35])) * - (sc[14] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[14] += qdot; - wdot[30] += qdot; - wdot[35] -= qdot; - } - - { - // reaction 245: CH + NO <=> HCN + O - const amrex::Real k_f = 41000000; - const amrex::Real qf = k_f * (sc[9] * sc[35]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[9] + g_RT[35] - g_RT[40])) * (sc[2] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[9] -= qdot; - wdot[35] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 246: CH + NO <=> H + NCO - const amrex::Real k_f = 16200000; - const amrex::Real qf = k_f * (sc[9] * sc[35]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[35] - g_RT[46])) * (sc[1] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[9] -= qdot; - wdot[35] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 247: CH + NO <=> HCO + N - const amrex::Real k_f = 24600000; - const amrex::Real qf = k_f * (sc[9] * sc[35]); - const amrex::Real qr = k_f * - exp(-(g_RT[9] - g_RT[16] - g_RT[30] + g_RT[35])) * - (sc[16] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[16] += qdot; - wdot[30] += qdot; - wdot[35] -= qdot; - } - - { - // reaction 248: CH2 + NO <=> H + HNCO - const amrex::Real k_f = - 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[45])) * - (sc[1] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[10] -= qdot; - wdot[35] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 249: CH2 + NO <=> HCN + OH - const amrex::Real k_f = - 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[10] + g_RT[35] - g_RT[40])) * - (sc[4] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[10] -= qdot; - wdot[35] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 250: CH2 + NO <=> H + HCNO - const amrex::Real k_f = - 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[43])) * - (sc[1] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[10] -= qdot; - wdot[35] -= qdot; - wdot[43] += qdot; - } - - { - // reaction 251: CH2(S) + NO <=> H + HNCO - const amrex::Real k_f = - 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[45])) * - (sc[1] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[11] -= qdot; - wdot[35] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 252: CH2(S) + NO <=> HCN + OH - const amrex::Real k_f = - 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[11] + g_RT[35] - g_RT[40])) * - (sc[4] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[11] -= qdot; - wdot[35] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 253: CH2(S) + NO <=> H + HCNO - const amrex::Real k_f = - 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[43])) * - (sc[1] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[11] -= qdot; - wdot[35] -= qdot; - wdot[43] += qdot; - } - - { - // reaction 254: CH3 + NO <=> H2O + HCN - const amrex::Real k_f = 96000000 * exp(-(14492.6399751759) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[5] + g_RT[12] + g_RT[35] - g_RT[40])) * - (sc[5] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[12] -= qdot; - wdot[35] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 255: CH3 + NO <=> H2CN + OH - const amrex::Real k_f = 1000000 * exp(-(10944.9624812527) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[12] + g_RT[35] - g_RT[41])) * - (sc[4] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[12] -= qdot; - wdot[35] -= qdot; - wdot[41] += qdot; - } - - { - // reaction 256: HCNN + O <=> CO + H + N2 - const amrex::Real k_f = 22000000; - const amrex::Real qf = k_f * (sc[2] * sc[42]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[14] + g_RT[42] - g_RT[47])) * - (refCinv) * (sc[1] * sc[14] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[42] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 257: HCNN + O <=> HCN + NO - const amrex::Real k_f = 2000000; - const amrex::Real qf = k_f * (sc[2] * sc[42]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[35] - g_RT[40] + g_RT[42])) * - (sc[35] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[35] += qdot; - wdot[40] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 258: HCNN + O2 <=> HCO + N2 + O - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[3] * sc[42]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[16] + g_RT[42] - g_RT[47])) * - (refCinv) * (sc[2] * sc[16] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[42] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 259: HCNN + OH <=> H + HCO + N2 - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[4] * sc[42]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[16] + g_RT[42] - g_RT[47])) * - (refCinv) * (sc[1] * sc[16] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[16] += qdot; - wdot[42] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 260: H + HCNN <=> CH2 + N2 - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[1] * sc[42]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[10] + g_RT[42] - g_RT[47])) * - (sc[10] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[10] += qdot; - wdot[42] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 261: HNCO + O <=> CO2 + NH - const amrex::Real k_f = 98 * exp((1.41) * logT - (4277.34165934012) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[15] - g_RT[31] + g_RT[45])) * - (sc[15] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[15] += qdot; - wdot[31] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 262: HNCO + O <=> CO + HNO - const amrex::Real k_f = - 150 * exp((1.57) * logT - (22141.5332954077) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[38] + g_RT[45])) * - (sc[14] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[38] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 263: HNCO + O <=> NCO + OH - const amrex::Real k_f = 2.2 * exp((2.11) * logT - (5736.6699901738) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[45]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[46])) * (sc[4] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[45] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 264: H + HNCO <=> CO + NH2 - const amrex::Real k_f = - 22.5 * exp((1.7) * logT - (1912.22333005793) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[45])) * - (sc[14] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[32] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 265: H + HNCO <=> H2 + NCO - const amrex::Real k_f = - 0.105 * exp((2.5) * logT - (6692.78165520277) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[45]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[45] - g_RT[46])) * (sc[0] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[45] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 266: HNCO + OH <=> H2O + NCO - const amrex::Real k_f = 33 * exp((1.5) * logT - (1811.57999689699) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[45]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[45] - g_RT[46])) * (sc[5] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[45] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 267: HNCO + OH <=> CO2 + NH2 - const amrex::Real k_f = 3.3 * exp((1.5) * logT - (1811.57999689699) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[15] - g_RT[32] + g_RT[45])) * - (sc[15] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[15] += qdot; - wdot[32] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 269: H + HCNO <=> H + HNCO - const amrex::Real k_f = - 2100000000 * exp((-0.69) * logT - (1434.16749754345) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[43] - g_RT[45])) * (sc[1] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[1] += qdot; - wdot[43] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 270: H + HCNO <=> HCN + OH - const amrex::Real k_f = - 270000 * exp((0.18) * logT - (1066.81933150601) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[40] + g_RT[43])) * (sc[4] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[40] += qdot; - wdot[43] -= qdot; - } - - { - // reaction 271: H + HCNO <=> CO + NH2 - const amrex::Real k_f = - 170000000 * exp((-0.75) * logT - (1454.29616417564) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[43]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[43])) * - (sc[14] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[32] += qdot; - wdot[43] -= qdot; - } - - { - // reaction 272: H + HOCN <=> H + HNCO - const amrex::Real k_f = 20 * exp((2) * logT - (1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[44]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[44] - g_RT[45])) * (sc[1] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[1] += qdot; - wdot[44] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 273: HCCO + NO <=> CO + HCNO - const amrex::Real k_f = 9000000; - const amrex::Real qf = k_f * (sc[27] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[27] + g_RT[35] - g_RT[43])) * - (sc[14] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[27] -= qdot; - wdot[35] -= qdot; - wdot[43] += qdot; - } - - { - // reaction 274: CH3 + N <=> H + H2CN - const amrex::Real k_f = - 610000000 * exp((-0.31) * logT - (145.932833083369) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[30]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[12] + g_RT[30] - g_RT[41])) * - (sc[1] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[12] -= qdot; - wdot[30] -= qdot; - wdot[41] += qdot; - } - - { - // reaction 275: CH3 + N <=> H2 + HCN - const amrex::Real k_f = - 3700000 * exp((0.15) * logT - (-45.2894999224248) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[30]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[12] + g_RT[30] - g_RT[40])) * - (sc[0] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[12] -= qdot; - wdot[30] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 276: H + NH3 <=> H2 + NH2 - const amrex::Real k_f = 0.54 * exp((2.4) * logT - (4989.3932414538) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[33]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[32] + g_RT[33])) * (sc[0] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[32] += qdot; - wdot[33] -= qdot; - } - - { - // reaction 277: NH3 + OH <=> H2O + NH2 - const amrex::Real k_f = 50 * exp((1.6) * logT - (480.571915843507) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[33]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[32] + g_RT[33])) * (sc[5] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[32] += qdot; - wdot[33] -= qdot; - } - - { - // reaction 278: NH3 + O <=> NH2 + OH - const amrex::Real k_f = - 9.4 * exp((1.94) * logT - (3250.77966109849) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[33]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[32] + g_RT[33])) * (sc[4] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[32] += qdot; - wdot[33] -= qdot; - } - - { - // reaction 279: CO2 + NH <=> CO + HNO - const amrex::Real k_f = 10000000 * exp(-(7221.15915429773) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[31]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[15] + g_RT[31] - g_RT[38])) * - (sc[14] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[15] -= qdot; - wdot[31] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 280: CN + NO2 <=> NCO + NO - const amrex::Real k_f = - 6160000000 * exp((-0.752) * logT - (173.609749702628) * invT); - const amrex::Real qf = k_f * (sc[36] * sc[39]); - const amrex::Real qr = k_f * - exp(-(-g_RT[35] + g_RT[36] + g_RT[39] - g_RT[46])) * - (sc[35] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[35] += qdot; - wdot[36] -= qdot; - wdot[39] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 281: NCO + NO2 <=> CO2 + N2O - const amrex::Real k_f = 3250000 * exp(-(-354.767749392327) * invT); - const amrex::Real qf = k_f * (sc[36] * sc[46]); - const amrex::Real qr = k_f * - exp(-(-g_RT[15] + g_RT[36] - g_RT[37] + g_RT[46])) * - (sc[15] * sc[37]); - const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[36] -= qdot; - wdot[37] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 282: CO2 + N <=> CO + NO - const amrex::Real k_f = 3000000 * exp(-(5686.34832359333) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[30]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[15] + g_RT[30] - g_RT[35])) * - (sc[14] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[15] -= qdot; - wdot[30] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 283: CH3 + O => CO + H + H2 - const amrex::Real k_f = 33700000; - const amrex::Real qf = k_f * (sc[2] * sc[12]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[12] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 284: C2H4 + O <=> CH2CHO + H - const amrex::Real k_f = - 6.7 * exp((1.83) * logT - (110.707666477038) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[24]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[24] - g_RT[51])) * (sc[1] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[24] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 285: C2H5 + O <=> CH3CHO + H - const amrex::Real k_f = 109600000; - const amrex::Real qf = k_f * (sc[2] * sc[25]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[25] - g_RT[52])) * (sc[1] * sc[52]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[25] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 286: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = 5000000000 * exp(-(8720.74481839579) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[6]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])) * (sc[3] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 287: CH3 + OH => CH2O + H2 - const amrex::Real k_f = - 8000 * exp((0.5) * logT - (-883.145248487283) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[12]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[12] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 289: CH2 + O2 => CO2 + 2 H - const amrex::Real k_f = 5800000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += 2.000000 * qdot; - wdot[3] -= qdot; - wdot[10] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 290: CH2 + O2 <=> CH2O + O - const amrex::Real k_f = 2400000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[10] - g_RT[17])) * (sc[2] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[10] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 291: 2 CH2 => C2H2 + 2 H - const amrex::Real k_f = 200000000 * exp(-(5529.84794052807) * invT); - const amrex::Real qf = k_f * ((sc[10] * sc[10])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += 2.000000 * qdot; - wdot[10] -= 2.000000 * qdot; - wdot[22] += qdot; - } - - { - // reaction 292: CH2(S) + H2O => CH2O + H2 - const amrex::Real k_f = - 68200 * exp((0.25) * logT - (-470.507582527413) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[11]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[5] -= qdot; - wdot[11] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 293: C2H3 + O2 <=> CH2CHO + O - const amrex::Real k_f = - 303000 * exp((0.29) * logT - (5.53538332385192) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[23]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[23] - g_RT[51])) * (sc[2] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[23] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 294: C2H3 + O2 <=> C2H2 + HO2 - const amrex::Real k_f = - 1.337 * exp((1.61) * logT - (-193.235199669012) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[22] + g_RT[23])) * (sc[6] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[22] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 295: CH3CHO + O <=> CH2CHO + OH - const amrex::Real k_f = 2920000 * exp(-(909.815731774933) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[52]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[51] + g_RT[52])) * (sc[4] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[51] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 296: CH3CHO + O => CH3 + CO + OH - const amrex::Real k_f = 2920000 * exp(-(909.815731774933) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 297: CH3CHO + O2 => CH3 + CO + HO2 - const amrex::Real k_f = 30100000 * exp(-(19700.9324662548) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 298: CH3CHO + H <=> CH2CHO + H2 - const amrex::Real k_f = - 2050 * exp((1.16) * logT - (1210.23608126035) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[52]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[51] + g_RT[52])) * (sc[0] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[51] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 299: CH3CHO + H => CH3 + CO + H2 - const amrex::Real k_f = - 2050 * exp((1.16) * logT - (1210.23608126035) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 300: CH3CHO + OH => CH3 + CO + H2O - const amrex::Real k_f = - 23430 * exp((0.73) * logT - (-560.080149040653) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 301: CH3CHO + HO2 => CH3 + CO + H2O2 - const amrex::Real k_f = 3010000 * exp(-(5999.85230638967) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 304: CH2CHO + O => CH2 + CO2 + H - const amrex::Real k_f = 150000000; - const amrex::Real qf = k_f * (sc[2] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[15] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 305: CH2CHO + O2 => CH2O + CO + OH - const amrex::Real k_f = 18100; - const amrex::Real qf = k_f * (sc[3] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[14] += qdot; - wdot[17] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 306: CH2CHO + O2 => 2 HCO + OH - const amrex::Real k_f = 23500; - const amrex::Real qf = k_f * (sc[3] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[16] += 2.000000 * qdot; - wdot[51] -= qdot; - } - - { - // reaction 307: CH2CHO + H <=> CH3 + HCO - const amrex::Real k_f = 22000000; - const amrex::Real qf = k_f * (sc[1] * sc[51]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[12] - g_RT[16] + g_RT[51])) * - (sc[12] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[12] += qdot; - wdot[16] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 308: CH2CHO + H <=> CH2CO + H2 - const amrex::Real k_f = 11000000; - const amrex::Real qf = k_f * (sc[1] * sc[51]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[28] + g_RT[51])) * (sc[0] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[28] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 309: CH2CHO + OH <=> CH2CO + H2O - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[4] * sc[51]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[28] + g_RT[51])) * (sc[5] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[28] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 310: CH2CHO + OH <=> CH2OH + HCO - const amrex::Real k_f = 30100000; - const amrex::Real qf = k_f * (sc[4] * sc[51]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[16] - g_RT[18] + g_RT[51])) * - (sc[16] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[16] += qdot; - wdot[18] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 312: C3H8 + O <=> C3H7 + OH - const amrex::Real k_f = - 0.193 * exp((2.68) * logT - (1869.95313013034) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[50]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[49] + g_RT[50])) * (sc[4] * sc[49]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 313: C3H8 + H <=> C3H7 + H2 - const amrex::Real k_f = - 1.32 * exp((2.54) * logT - (3399.73179417669) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[50]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[49] + g_RT[50])) * (sc[0] * sc[49]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 314: C3H8 + OH <=> C3H7 + H2O - const amrex::Real k_f = - 31.6 * exp((1.8) * logT - (470.004365861608) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[50]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[49] + g_RT[50])) * (sc[5] * sc[49]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 315: C3H7 + H2O2 <=> C3H8 + HO2 - const amrex::Real k_f = - 0.000378 * exp((2.72) * logT - (754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[49]); - const amrex::Real qr = - k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[49] - g_RT[50])) * (sc[6] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[49] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 316: C3H8 + CH3 <=> C3H7 + CH4 - const amrex::Real k_f = - 9.03e-07 * exp((3.65) * logT - (3600.01202716696) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[50]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[49] + g_RT[50])) * - (sc[13] * sc[49]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 318: C3H7 + O <=> C2H5 + CH2O - const amrex::Real k_f = 96400000; - const amrex::Real qf = k_f * (sc[2] * sc[49]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[17] - g_RT[25] + g_RT[49])) * - (sc[17] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[17] += qdot; - wdot[25] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 320: C3H7 + H <=> C2H5 + CH3 - const amrex::Real k_f = 4.06 * exp((2.19) * logT - (447.8628325662) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[49]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[12] - g_RT[25] + g_RT[49])) * - (sc[12] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[12] += qdot; - wdot[25] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 321: C3H7 + OH <=> C2H5 + CH2OH - const amrex::Real k_f = 24100000; - const amrex::Real qf = k_f * (sc[4] * sc[49]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[18] - g_RT[25] + g_RT[49])) * - (sc[18] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[18] += qdot; - wdot[25] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 322: C3H7 + HO2 <=> C3H8 + O2 - const amrex::Real k_f = - 25500 * exp((0.255) * logT - (-474.533315853851) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[49]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[49] - g_RT[50])) * (sc[3] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[49] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 323: C3H7 + HO2 => C2H5 + CH2O + OH - const amrex::Real k_f = 24100000; - const amrex::Real qf = k_f * (sc[6] * sc[49]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[17] += qdot; - wdot[25] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 324: C3H7 + CH3 <=> 2 C2H5 - const amrex::Real k_f = 19270000 * exp((-0.32) * logT); - const amrex::Real qf = k_f * (sc[12] * sc[49]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - 2.000000 * g_RT[25] + g_RT[49])) * - ((sc[25] * sc[25])); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[25] += 2.000000 * qdot; - wdot[49] -= qdot; - } - - { - // reaction 325: CH2F + H <=> CH2(S) + HF - const amrex::Real k_f = 110000000; - const amrex::Real qf = k_f * (sc[1] * sc[60]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[11] - g_RT[53] + g_RT[60])) * - (sc[11] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[11] += qdot; - wdot[53] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 326: CH2F + H <=> CHF + H2 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[1] * sc[60]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[60] - g_RT[63])) * (sc[0] * sc[63]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[60] -= qdot; - wdot[63] += qdot; - } - - { - // reaction 327: CHF3 + H <=> CF3 + H2 - const amrex::Real k_f = - 7.83 * exp((2.06) * logT - (6189.56498939805) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[58]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[58] - g_RT[62])) * (sc[0] * sc[62]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[58] -= qdot; - wdot[62] += qdot; - } - - { - // reaction 328: CHF3 + H <=> CH2F2 + F - const amrex::Real k_f = 432 * exp((1.6) * logT - (31697.6177790393) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[58]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[54] - g_RT[57] + g_RT[58])) * - (sc[54] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[54] += qdot; - wdot[57] += qdot; - wdot[58] -= qdot; - } - - { - // reaction 329: CHF + H <=> CH + HF - const amrex::Real k_f = 65000000; - const amrex::Real qf = k_f * (sc[1] * sc[63]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[53] + g_RT[63])) * (sc[9] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += qdot; - wdot[53] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 330: CHF + H <=> CF + H2 - const amrex::Real k_f = 230000000; - const amrex::Real qf = k_f * (sc[1] * sc[63]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[63] - g_RT[65])) * (sc[0] * sc[65]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[63] -= qdot; - wdot[65] += qdot; - } - - { - // reaction 331: CH + HF <=> CF + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[9] * sc[53]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[53] - g_RT[65])) * (sc[0] * sc[65]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[9] -= qdot; - wdot[53] -= qdot; - wdot[65] += qdot; - } - - { - // reaction 333: CFO + H <=> CO + HF - const amrex::Real k_f = 25000000; - const amrex::Real qf = k_f * (sc[1] * sc[69]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[14] - g_RT[53] + g_RT[69])) * - (sc[14] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[53] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 334: CH2F + O <=> CHFO + H - const amrex::Real k_f = 57000000; - const amrex::Real qf = k_f * (sc[2] * sc[60]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[60] - g_RT[68])) * (sc[1] * sc[68]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[60] -= qdot; - wdot[68] += qdot; - } - - { - // reaction 335: CHF2 + O <=> CF2O + H - const amrex::Real k_f = 37000000; - const amrex::Real qf = k_f * (sc[2] * sc[61]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[61] - g_RT[67])) * (sc[1] * sc[67]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[61] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 336: CF3 + O <=> CF2O + F - const amrex::Real k_f = 15400000; - const amrex::Real qf = k_f * (sc[2] * sc[62]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[54] + g_RT[62] - g_RT[67])) * - (sc[54] * sc[67]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[54] += qdot; - wdot[62] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 337: CH2F + OH <=> CH2O + HF - const amrex::Real k_f = 25000000; - const amrex::Real qf = k_f * (sc[4] * sc[60]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[17] - g_RT[53] + g_RT[60])) * - (sc[17] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[17] += qdot; - wdot[53] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 338: CHF2 + OH <=> CHFO + HF - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[4] * sc[61]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[53] + g_RT[61] - g_RT[68])) * - (sc[53] * sc[68]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[53] += qdot; - wdot[61] -= qdot; - wdot[68] += qdot; - } - - { - // reaction 339: CF3 + OH <=> CF2O + HF - const amrex::Real k_f = - 14600000 * exp((-0.06) * logT - (-133.855633104055) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[62]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[53] + g_RT[62] - g_RT[67])) * - (sc[53] * sc[67]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[53] += qdot; - wdot[62] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 341: F + H2 <=> H + HF - const amrex::Real k_f = - 2560000 * exp((0.5) * logT - (327.090832773068) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[54]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[53] + g_RT[54])) * (sc[1] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 342: F + OH <=> HF + O - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[4] * sc[54]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[53] + g_RT[54])) * (sc[2] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 343: F + HO2 <=> HF + O2 - const amrex::Real k_f = 2890000 * exp((0.5) * logT); - const amrex::Real qf = k_f * (sc[6] * sc[54]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[53] + g_RT[54])) * (sc[3] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 344: F + H2O <=> HF + OH - const amrex::Real k_f = 1300 * exp((1.5) * logT); - const amrex::Real qf = k_f * (sc[5] * sc[54]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[53] + g_RT[54])) * (sc[4] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 345: F + H2O2 <=> HF + HO2 - const amrex::Real k_f = 1730000 * exp((0.5) * logT); - const amrex::Real qf = k_f * (sc[7] * sc[54]); - const amrex::Real qr = - k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[53] + g_RT[54])) * (sc[6] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 347: CHF + H2 <=> CH3F - const amrex::Real k_f = - 225000000000 * exp((-2.85) * logT - (6541.81665546136) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[63]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[56] + g_RT[63])) * (refC) * (sc[56]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[56] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 348: CH2F + H <=> CH3F - const amrex::Real k_f = - 3.03e+15 * exp((-3.38) * logT - (1741.12966368433) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[60]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[56] + g_RT[60])) * (refC) * (sc[56]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[56] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 350: CF2 + H2 <=> CH2F2 - const amrex::Real k_f = - 1.7 * exp((-0.71) * logT - (20581.561631413) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[64]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[57] + g_RT[64])) * (refC) * (sc[57]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[57] += qdot; - wdot[64] -= qdot; - } - - { - // reaction 351: CHF2 + H <=> CH2F2 - const amrex::Real k_f = - 2.75 * exp((-0.32) * logT - (3869.73616003829) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[61]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[57] + g_RT[61])) * (refC) * (sc[57]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[57] += qdot; - wdot[61] -= qdot; - } - - { - // reaction 354: CH2(S) + HF <=> CHF + H2 - const amrex::Real k_f = - 20.8 * exp((1.27) * logT - (4191.79482615331) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[53]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[11] + g_RT[53] - g_RT[63])) * - (sc[0] * sc[63]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[11] -= qdot; - wdot[53] -= qdot; - wdot[63] += qdot; - } - - { - // reaction 355: CH3 + F <=> CH2(S) + HF - const amrex::Real k_f = - 16200000000 * exp((-0.88) * logT - (-493.65554915443) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[11] + g_RT[12] - g_RT[53] + g_RT[54])) * - (sc[11] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 356: CH3 + F <=> CH2F + H - const amrex::Real k_f = - 1360000 * exp((-0.39) * logT - (-133.352416438251) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[12] + g_RT[54] - g_RT[60])) * - (sc[1] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[12] -= qdot; - wdot[54] -= qdot; - wdot[60] += qdot; - } - - { - // reaction 357: CHF + HF <=> CF2 + H2 - const amrex::Real k_f = - 5.77 * exp((1.35) * logT - (9007.57831790448) * invT); - const amrex::Real qf = k_f * (sc[53] * sc[63]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[53] + g_RT[63] - g_RT[64])) * - (sc[0] * sc[64]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[53] -= qdot; - wdot[63] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 358: CHF2 + H <=> CHF + HF - const amrex::Real k_f = - 149000000 * exp((-0.11) * logT - (50.8248832462767) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[61]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[53] + g_RT[61] - g_RT[63])) * - (sc[53] * sc[63]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[53] += qdot; - wdot[61] -= qdot; - wdot[63] += qdot; - } - - { - // reaction 359: CHF2 + H <=> CF2 + H2 - const amrex::Real k_f = - 0.0055 * exp((2.42) * logT - (-211.350999637982) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[61]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[61] - g_RT[64])) * (sc[0] * sc[64]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[61] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 360: CH2F + F <=> CHF + HF - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[54] * sc[60]); - const amrex::Real qr = k_f * - exp(-(-g_RT[53] + g_RT[54] + g_RT[60] - g_RT[63])) * - (sc[53] * sc[63]); - const amrex::Real qdot = qf - qr; - wdot[53] += qdot; - wdot[54] -= qdot; - wdot[60] -= qdot; - wdot[63] += qdot; - } - - { - // reaction 361: CF3 + H <=> CF2 + HF - const amrex::Real k_f = 53300000; - const amrex::Real qf = k_f * (sc[1] * sc[62]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[53] + g_RT[62] - g_RT[64])) * - (sc[53] * sc[64]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[53] += qdot; - wdot[62] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 362: CHF2 + F <=> CF2 + HF - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[54] * sc[61]); - const amrex::Real qr = k_f * - exp(-(-g_RT[53] + g_RT[54] + g_RT[61] - g_RT[64])) * - (sc[53] * sc[64]); - const amrex::Real qdot = qf - qr; - wdot[53] += qdot; - wdot[54] -= qdot; - wdot[61] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 363: CH3F + H <=> CH2F + H2 - const amrex::Real k_f = - 0.0027 * exp((3) * logT - (2667.04832876501) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[56]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[56] - g_RT[60])) * (sc[0] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[56] -= qdot; - wdot[60] += qdot; - } - - { - // reaction 364: CH2F2 + H <=> CHF2 + H2 - const amrex::Real k_f = - 0.00165 * exp((3) * logT - (2818.01332850643) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[57]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[57] - g_RT[61])) * (sc[0] * sc[61]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[57] -= qdot; - wdot[61] += qdot; - } - - { - // reaction 365: CH3F + H <=> CH3 + HF - const amrex::Real k_f = 275000000 * exp(-(15801.0033062682) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[56]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[12] - g_RT[53] + g_RT[56])) * - (sc[12] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[12] += qdot; - wdot[53] += qdot; - wdot[56] -= qdot; - } - - { - // reaction 366: CH2F2 + H <=> CH2F + HF - const amrex::Real k_f = 55000000 * exp(-(17159.6883039409) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[57]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[53] + g_RT[57] - g_RT[60])) * - (sc[53] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[53] += qdot; - wdot[57] -= qdot; - wdot[60] += qdot; - } - - { - // reaction 367: CHF3 + H <=> CHF2 + HF - const amrex::Real k_f = - 211 * exp((1.77) * logT - (20028.0232990278) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[58]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[53] + g_RT[58] - g_RT[61])) * - (sc[53] * sc[61]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[53] += qdot; - wdot[58] -= qdot; - wdot[61] += qdot; - } - - { - // reaction 368: CF4 + H <=> CF3 + HF - const amrex::Real k_f = - 3070 * exp((1.58) * logT - (20797.9447977091) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[59]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[53] + g_RT[59] - g_RT[62])) * - (sc[53] * sc[62]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[53] += qdot; - wdot[59] -= qdot; - wdot[62] += qdot; - } - - { - // reaction 369: CF4 + H <=> CHF3 + F - const amrex::Real k_f = - 915 * exp((1.45) * logT - (31999.5477785221) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[59]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[54] - g_RT[58] + g_RT[59])) * - (sc[54] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[54] += qdot; - wdot[58] += qdot; - wdot[59] -= qdot; - } - - { - // reaction 370: CH3F + O <=> CH2F + OH - const amrex::Real k_f = 65 * exp((1.5) * logT - (3522.51666063304) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[56]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[56] - g_RT[60])) * (sc[4] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[56] -= qdot; - wdot[60] += qdot; - } - - { - // reaction 371: CH2F2 + O <=> CHF2 + OH - const amrex::Real k_f = - 22.5 * exp((1.5) * logT - (3069.62166140879) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[57]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[57] - g_RT[61])) * (sc[4] * sc[61]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[57] -= qdot; - wdot[61] += qdot; - } - - { - // reaction 372: CHF3 + O <=> CF3 + OH - const amrex::Real k_f = 307000000 * exp(-(9535.95581699944) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[58]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[62])) * (sc[4] * sc[62]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[58] -= qdot; - wdot[62] += qdot; - } - - { - // reaction 373: CH3F + OH <=> CH2F + H2O - const amrex::Real k_f = 260 * exp((1.5) * logT - (1479.45699746588) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[56]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[56] - g_RT[60])) * (sc[5] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[56] -= qdot; - wdot[60] += qdot; - } - - { - // reaction 374: CH2F2 + OH <=> CHF2 + H2O - const amrex::Real k_f = 28 * exp((1.7) * logT - (1278.17033114399) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[57]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[57] - g_RT[61])) * (sc[5] * sc[61]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[57] -= qdot; - wdot[61] += qdot; - } - - { - // reaction 375: CHF3 + OH <=> CF3 + H2O - const amrex::Real k_f = - 12.5 * exp((1.55) * logT - (1846.80516350332) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[58]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[62])) * (sc[5] * sc[62]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[58] -= qdot; - wdot[62] += qdot; - } - - { - // reaction 376: CH2F + H2O2 <=> CH3F + HO2 - const amrex::Real k_f = 12000 * exp(-(-301.929999482832) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[60]); - const amrex::Real qr = - k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[56] + g_RT[60])) * (sc[6] * sc[56]); - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[56] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 377: CHF2 + H2O2 <=> CH2F2 + HO2 - const amrex::Real k_f = 12000 * exp(-(-301.929999482832) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[61]); - const amrex::Real qr = - k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[57] + g_RT[61])) * (sc[6] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[57] += qdot; - wdot[61] -= qdot; - } - - { - // reaction 378: CF3 + H2O2 <=> CHF3 + HO2 - const amrex::Real k_f = 12000 * exp(-(-301.929999482832) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[62]); - const amrex::Real qr = - k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[58] + g_RT[62])) * (sc[6] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 379: CH3 + CH3F <=> CH2F + CH4 - const amrex::Real k_f = 150000 * exp(-(5736.6699901738) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[56]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] + g_RT[56] - g_RT[60])) * - (sc[13] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[56] -= qdot; - wdot[60] += qdot; - } - - { - // reaction 380: CH2F2 + CH3 <=> CH4 + CHF2 - const amrex::Real k_f = 87000 * exp(-(5132.80999120814) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[57]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] + g_RT[57] - g_RT[61])) * - (sc[13] * sc[61]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[57] -= qdot; - wdot[61] += qdot; - } - - { - // reaction 381: CF3 + CH4 <=> CH3 + CHF3 - const amrex::Real k_f = 834000 * exp(-(5495.12599058754) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[62]); - const amrex::Real qr = k_f * - exp(-(-g_RT[12] + g_RT[13] - g_RT[58] + g_RT[62])) * - (sc[12] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[13] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 382: C2H3 + CH3F <=> C2H4 + CH2F - const amrex::Real k_f = 150000 * exp(-(5183.13165778861) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[56]); - const amrex::Real qr = k_f * - exp(-(g_RT[23] - g_RT[24] + g_RT[56] - g_RT[60])) * - (sc[24] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[23] -= qdot; - wdot[24] += qdot; - wdot[56] -= qdot; - wdot[60] += qdot; - } - - { - // reaction 383: C2H3 + CH2F2 <=> C2H4 + CHF2 - const amrex::Real k_f = 90000 * exp(-(4629.59332540342) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[57]); - const amrex::Real qr = k_f * - exp(-(g_RT[23] - g_RT[24] + g_RT[57] - g_RT[61])) * - (sc[24] * sc[61]); - const amrex::Real qdot = qf - qr; - wdot[23] -= qdot; - wdot[24] += qdot; - wdot[57] -= qdot; - wdot[61] += qdot; - } - - { - // reaction 384: C2H4 + CF3 <=> C2H3 + CHF3 - const amrex::Real k_f = 800000 * exp(-(6038.59998965664) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[62]); - const amrex::Real qr = k_f * - exp(-(-g_RT[23] + g_RT[24] - g_RT[58] + g_RT[62])) * - (sc[23] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[23] += qdot; - wdot[24] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 385: CF3 + CH3F <=> CH2F + CHF3 - const amrex::Real k_f = 575000 * exp(-(5641.05882367091) * invT); - const amrex::Real qf = k_f * (sc[56] * sc[62]); - const amrex::Real qr = k_f * - exp(-(g_RT[56] - g_RT[58] - g_RT[60] + g_RT[62])) * - (sc[58] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[56] -= qdot; - wdot[58] += qdot; - wdot[60] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 386: CH2F + CH2F2 <=> CH3F + CHF2 - const amrex::Real k_f = 90000 * exp(-(7045.03332126608) * invT); - const amrex::Real qf = k_f * (sc[57] * sc[60]); - const amrex::Real qr = k_f * - exp(-(-g_RT[56] + g_RT[57] + g_RT[60] - g_RT[61])) * - (sc[56] * sc[61]); - const amrex::Real qdot = qf - qr; - wdot[56] += qdot; - wdot[57] -= qdot; - wdot[60] -= qdot; - wdot[61] += qdot; - } - - { - // reaction 387: CF3 + CH2F2 <=> CHF2 + CHF3 - const amrex::Real k_f = 427000 * exp(-(5686.34832359333) * invT); - const amrex::Real qf = k_f * (sc[57] * sc[62]); - const amrex::Real qr = k_f * - exp(-(g_RT[57] - g_RT[58] - g_RT[61] + g_RT[62])) * - (sc[58] * sc[61]); - const amrex::Real qdot = qf - qr; - wdot[57] -= qdot; - wdot[58] += qdot; - wdot[61] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 388: CH2F + CH3OH <=> CH3F + CH3O - const amrex::Real k_f = - 1.44e-05 * exp((3.1) * logT - (4931.52332488625) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[60]); - const amrex::Real qr = k_f * - exp(-(-g_RT[19] + g_RT[20] - g_RT[56] + g_RT[60])) * - (sc[19] * sc[56]); - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[56] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 389: CH3OH + CHF2 <=> CH2F2 + CH3O - const amrex::Real k_f = - 1.44e-05 * exp((3.1) * logT - (4528.94999224248) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[61]); - const amrex::Real qr = k_f * - exp(-(-g_RT[19] + g_RT[20] - g_RT[57] + g_RT[61])) * - (sc[19] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[57] += qdot; - wdot[61] -= qdot; - } - - { - // reaction 390: CF3 + CH3OH <=> CH3O + CHF3 - const amrex::Real k_f = - 1.44e-05 * exp((3.1) * logT - (2767.69166192596) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[62]); - const amrex::Real qr = k_f * - exp(-(-g_RT[19] + g_RT[20] - g_RT[58] + g_RT[62])) * - (sc[19] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 391: CH2F + CH3OH <=> CH2OH + CH3F - const amrex::Real k_f = - 3.2e-05 * exp((3.2) * logT - (5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[60]); - const amrex::Real qr = k_f * - exp(-(-g_RT[18] + g_RT[20] - g_RT[56] + g_RT[60])) * - (sc[18] * sc[56]); - const amrex::Real qdot = qf - qr; - wdot[18] += qdot; - wdot[20] -= qdot; - wdot[56] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 392: CH3OH + CHF2 <=> CH2F2 + CH2OH - const amrex::Real k_f = - 3.2e-05 * exp((3.2) * logT - (4679.91499198389) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[61]); - const amrex::Real qr = k_f * - exp(-(-g_RT[18] + g_RT[20] - g_RT[57] + g_RT[61])) * - (sc[18] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[18] += qdot; - wdot[20] -= qdot; - wdot[57] += qdot; - wdot[61] -= qdot; - } - - { - // reaction 393: CF3 + CH3OH <=> CH2OH + CHF3 - const amrex::Real k_f = - 3.2e-05 * exp((3.2) * logT - (2868.3349950869) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[62]); - const amrex::Real qr = k_f * - exp(-(-g_RT[18] + g_RT[20] - g_RT[58] + g_RT[62])) * - (sc[18] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[18] += qdot; - wdot[20] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 394: CH2F + CH2O <=> CH3F + HCO - const amrex::Real k_f = - 0.00554 * exp((2.81) * logT - (4176.69832617917) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[60]); - const amrex::Real qr = k_f * - exp(-(-g_RT[16] + g_RT[17] - g_RT[56] + g_RT[60])) * - (sc[16] * sc[56]); - const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[17] -= qdot; - wdot[56] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 395: CH2O + CHF2 <=> CH2F2 + HCO - const amrex::Real k_f = - 0.00554 * exp((2.81) * logT - (3925.08999327681) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[61]); - const amrex::Real qr = k_f * - exp(-(-g_RT[16] + g_RT[17] - g_RT[57] + g_RT[61])) * - (sc[16] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[17] -= qdot; - wdot[57] += qdot; - wdot[61] -= qdot; - } - - { - // reaction 396: CF3 + CH2O <=> CHF3 + HCO - const amrex::Real k_f = - 0.00554 * exp((2.81) * logT - (2314.79666270171) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[62]); - const amrex::Real qr = k_f * - exp(-(-g_RT[16] + g_RT[17] - g_RT[58] + g_RT[62])) * - (sc[16] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[17] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 397: CH2F + HCO <=> CH3F + CO - const amrex::Real k_f = 90000000; - const amrex::Real qf = k_f * (sc[16] * sc[60]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[16] - g_RT[56] + g_RT[60])) * - (sc[14] * sc[56]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[16] -= qdot; - wdot[56] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 398: CHF2 + HCO <=> CH2F2 + CO - const amrex::Real k_f = 90000000; - const amrex::Real qf = k_f * (sc[16] * sc[61]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[16] - g_RT[57] + g_RT[61])) * - (sc[14] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[16] -= qdot; - wdot[57] += qdot; - wdot[61] -= qdot; - } - - { - // reaction 399: CF3 + HCO <=> CHF3 + CO - const amrex::Real k_f = 90000000; - const amrex::Real qf = k_f * (sc[16] * sc[62]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[16] - g_RT[58] + g_RT[62])) * - (sc[14] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[16] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 400: CH2F + HCO <=> CH2CO + HF - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[16] * sc[60]); - const amrex::Real qr = k_f * - exp(-(g_RT[16] - g_RT[28] - g_RT[53] + g_RT[60])) * - (sc[28] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[28] += qdot; - wdot[53] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 401: CH2F + O2 => CHFO + H + O - const amrex::Real k_f = - 2260 * exp((1.14) * logT - (14341.6749754345) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[60]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[60] -= qdot; - wdot[68] += qdot; - } - - { - // reaction 402: CHF2 + O2 => CF2O + H + O - const amrex::Real k_f = - 2260 * exp((1.14) * logT - (8303.07498577788) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[61]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[61] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 403: CF3 + O2 <=> CF3O + O - const amrex::Real k_f = - 2260 * exp((1.14) * logT - (10819.1583148015) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[62]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[62] - g_RT[66])) * (sc[2] * sc[66]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[62] -= qdot; - wdot[66] += qdot; - } - - { - // reaction 404: CH2F + HO2 => CHFO + H + OH - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[6] * sc[60]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[60] -= qdot; - wdot[68] += qdot; - } - - { - // reaction 405: CHF2 + HO2 => CF2O + H + OH - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[6] * sc[61]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[61] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 406: CF3 + HO2 <=> CF3O + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[6] * sc[62]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[62] - g_RT[66])) * (sc[4] * sc[66]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[62] -= qdot; - wdot[66] += qdot; - } - - { - // reaction 407: CH2F + HO2 <=> CH3F + O2 - const amrex::Real k_f = 3000000; - const amrex::Real qf = k_f * (sc[6] * sc[60]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[56] + g_RT[60])) * (sc[3] * sc[56]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[56] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 408: CHF2 + HO2 <=> CH2F2 + O2 - const amrex::Real k_f = 3000000; - const amrex::Real qf = k_f * (sc[6] * sc[61]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[57] + g_RT[61])) * (sc[3] * sc[57]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[57] += qdot; - wdot[61] -= qdot; - } - - { - // reaction 409: CF3 + HO2 <=> CHF3 + O2 - const amrex::Real k_f = 2000000; - const amrex::Real qf = k_f * (sc[6] * sc[62]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[58] + g_RT[62])) * (sc[3] * sc[58]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 411: CF3O + H <=> CF2O + HF - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[1] * sc[66]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[53] + g_RT[66] - g_RT[67])) * - (sc[53] * sc[67]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[53] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 412: CF3O + H2 => CF2O + H + HF - const amrex::Real k_f = 10000000 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[53] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 413: CF3O + H2O => CF2O + HF + OH - const amrex::Real k_f = 10000000 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[53] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 414: CF3O + CH4 => CF2O + CH3 + HF - const amrex::Real k_f = 8000000 * exp(-(1157.39833135086) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[13] -= qdot; - wdot[53] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 415: C2H6 + CF3O => C2H5 + CF2O + HF - const amrex::Real k_f = 12000000 * exp(-(1157.39833135086) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[25] += qdot; - wdot[26] -= qdot; - wdot[53] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 416: C2H4 + CF3O => C2H3 + CF2O + HF - const amrex::Real k_f = 10000000 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[23] += qdot; - wdot[24] -= qdot; - wdot[53] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 417: CF3O + CH2O => CF2O + HCO + HF - const amrex::Real k_f = 5000000 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[17] -= qdot; - wdot[53] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 418: CF3O + HCO => CF2O + CO + HF - const amrex::Real k_f = 5000000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[16] -= qdot; - wdot[53] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 419: CHF + O2 <=> CHFO + O - const amrex::Real k_f = 20000000 * exp(-(8303.07498577788) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[63]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[63] - g_RT[68])) * (sc[2] * sc[68]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[63] -= qdot; - wdot[68] += qdot; - } - - { - // reaction 420: CF2 + O2 <=> CF2O + O - const amrex::Real k_f = 20000000 * exp(-(13335.2416438251) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[64]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[64] - g_RT[67])) * (sc[2] * sc[67]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[64] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 421: CHF + O <=> CO + HF - const amrex::Real k_f = 90000000; - const amrex::Real qf = k_f * (sc[2] * sc[63]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[53] + g_RT[63])) * - (sc[14] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[53] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 422: CF2 + O <=> CFO + F - const amrex::Real k_f = 24500000; - const amrex::Real qf = k_f * (sc[2] * sc[64]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[54] + g_RT[64] - g_RT[69])) * - (sc[54] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[54] += qdot; - wdot[64] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 423: CHF + OH <=> CHFO + H - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[4] * sc[63]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[63] - g_RT[68])) * (sc[1] * sc[68]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[63] -= qdot; - wdot[68] += qdot; - } - - { - // reaction 424: CF2 + OH <=> CF2O + H - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[4] * sc[64]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[64] - g_RT[67])) * (sc[1] * sc[67]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[64] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 425: CHF + OH <=> HCO + HF - const amrex::Real k_f = 4000000; - const amrex::Real qf = k_f * (sc[4] * sc[63]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[16] - g_RT[53] + g_RT[63])) * - (sc[16] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[16] += qdot; - wdot[53] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 426: CF2 + OH <=> CFO + HF - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[4] * sc[64]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[53] + g_RT[64] - g_RT[69])) * - (sc[53] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[53] += qdot; - wdot[64] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 427: CHF + HO2 <=> CHFO + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[6] * sc[63]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[63] - g_RT[68])) * (sc[4] * sc[68]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[63] -= qdot; - wdot[68] += qdot; - } - - { - // reaction 428: CF2 + HO2 <=> CF2O + OH - const amrex::Real k_f = 10000000 * exp(-(1761.25833031652) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[64]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[64] - g_RT[67])) * (sc[4] * sc[67]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[64] -= qdot; - wdot[67] += qdot; - } - - { - // reaction 429: CHF + HO2 <=> CH2F + O2 - const amrex::Real k_f = 2000000; - const amrex::Real qf = k_f * (sc[6] * sc[63]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[60] + g_RT[63])) * (sc[3] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[60] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 430: CF2 + HO2 <=> CHF2 + O2 - const amrex::Real k_f = 2000000 * exp(-(1761.25833031652) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[64]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[61] + g_RT[64])) * (sc[3] * sc[61]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[61] += qdot; - wdot[64] -= qdot; - } - - { - // reaction 431: CHF + H2O <=> CH2O + HF - const amrex::Real k_f = 5000000 * exp(-(3270.90832773068) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[63]); - const amrex::Real qr = k_f * - exp(-(g_RT[5] - g_RT[17] - g_RT[53] + g_RT[63])) * - (sc[17] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[17] += qdot; - wdot[53] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 432: CF2 + H2O <=> CHFO + HF - const amrex::Real k_f = 5000000 * exp(-(12580.416645118) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[64]); - const amrex::Real qr = k_f * - exp(-(g_RT[5] - g_RT[53] + g_RT[64] - g_RT[68])) * - (sc[53] * sc[68]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[53] += qdot; - wdot[64] -= qdot; - wdot[68] += qdot; - } - - { - // reaction 434: CF2 + H <=> CF + HF - const amrex::Real k_f = 39800000 * exp(-(2284.60366275343) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[64]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[53] + g_RT[64] - g_RT[65])) * - (sc[53] * sc[65]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[53] += qdot; - wdot[64] -= qdot; - wdot[65] += qdot; - } - - { - // reaction 435: CH2O + CHF <=> CH2F + HCO - const amrex::Real k_f = 10000000 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[63]); - const amrex::Real qr = k_f * - exp(-(-g_RT[16] + g_RT[17] - g_RT[60] + g_RT[63])) * - (sc[16] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[17] -= qdot; - wdot[60] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 436: CH2O + CHF <=> CH2CO + HF - const amrex::Real k_f = 10000000 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[63]); - const amrex::Real qr = k_f * - exp(-(g_RT[17] - g_RT[28] - g_RT[53] + g_RT[63])) * - (sc[28] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[28] += qdot; - wdot[53] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 437: CF2 + CH2O <=> CHF2 + HCO - const amrex::Real k_f = 10000000 * exp(-(20631.8832979935) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[64]); - const amrex::Real qr = k_f * - exp(-(-g_RT[16] + g_RT[17] - g_RT[61] + g_RT[64])) * - (sc[16] * sc[61]); - const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[17] -= qdot; - wdot[61] += qdot; - wdot[64] -= qdot; - } - - { - // reaction 438: CHF + HCO <=> CH2F + CO - const amrex::Real k_f = 20000000 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[63]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[16] - g_RT[60] + g_RT[63])) * - (sc[14] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[16] -= qdot; - wdot[60] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 439: CF2 + HCO <=> CHF2 + CO - const amrex::Real k_f = 20000000 * exp(-(20631.8832979935) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[64]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[16] - g_RT[61] + g_RT[64])) * - (sc[14] * sc[61]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[16] -= qdot; - wdot[61] += qdot; - wdot[64] -= qdot; - } - - { - // reaction 440: CF + O2 <=> CFO + O - const amrex::Real k_f = 6620000 * exp(-(850.436165209976) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[65]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[65] - g_RT[69])) * (sc[2] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[65] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 441: CF + H2O <=> CHFO + H - const amrex::Real k_f = 20000000 * exp(-(8554.68331868023) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[65]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[5] + g_RT[65] - g_RT[68])) * (sc[1] * sc[68]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[5] -= qdot; - wdot[65] -= qdot; - wdot[68] += qdot; - } - - { - // reaction 442: CF + H <=> C + HF - const amrex::Real k_f = 80000000 * exp(-(583.731332333475) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[65]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[8] - g_RT[53] + g_RT[65])) * (sc[8] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[8] += qdot; - wdot[53] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 443: CF + O <=> CO + F - const amrex::Real k_f = 80000000 * exp(-(709.535498784655) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[65]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[54] + g_RT[65])) * - (sc[14] * sc[54]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[54] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 444: CF + OH <=> CO + HF - const amrex::Real k_f = 80000000 * exp(-(709.535498784655) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[65]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[14] - g_RT[53] + g_RT[65])) * - (sc[14] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[14] += qdot; - wdot[53] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 445: CF + HO2 => CFO + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[6] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[65] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 446: C2H4 + CF => C2H2 + CH2F - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[24] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[22] += qdot; - wdot[24] -= qdot; - wdot[60] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 447: CF + CH2O => CHF + HCO - const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[17] -= qdot; - wdot[63] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 448: CF + HCO => CHF + CO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[16] * sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[16] -= qdot; - wdot[63] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 450: CFO + F <=> CF2O - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[54] * sc[69]); - const amrex::Real qr = - k_f * exp(-(g_RT[54] - g_RT[67] + g_RT[69])) * (refC) * (sc[67]); - const amrex::Real qdot = qf - qr; - wdot[54] -= qdot; - wdot[67] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 451: CHFO + H <=> CFO + H2 - const amrex::Real k_f = - 110 * exp((1.77) * logT - (1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[68]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[68] - g_RT[69])) * (sc[0] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[68] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 452: CF2O + H <=> CFO + HF - const amrex::Real k_f = 24 * exp((1.88) * logT - (18065.4783023894) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[67]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[53] + g_RT[67] - g_RT[69])) * - (sc[53] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[53] += qdot; - wdot[67] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 453: CF2O + H <=> CFO + HF - const amrex::Real k_f = - 12000 * exp((0.83) * logT - (11221.7316474452) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[67]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[53] + g_RT[67] - g_RT[69])) * - (sc[53] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[53] += qdot; - wdot[67] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 454: CF2O + H <=> CFO + HF - const amrex::Real k_f = 550 * exp((1.42) * logT - (9510.7949837092) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[67]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[53] + g_RT[67] - g_RT[69])) * - (sc[53] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[53] += qdot; - wdot[67] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 455: CF2O + H2O => CO2 + 2 HF - const amrex::Real k_f = - 7.4e-09 * exp((3.84) * logT - (12630.7383116985) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[67]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[15] += qdot; - wdot[53] += 2.000000 * qdot; - wdot[67] -= qdot; - } - - { - // reaction 456: CHFO + O <=> CFO + OH - const amrex::Real k_f = 9000000 * exp(-(1549.90733067854) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[68]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[68] - g_RT[69])) * (sc[4] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[68] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 457: CHFO + OH <=> CFO + H2O - const amrex::Real k_f = - 1720 * exp((1.18) * logT - (-224.93784961471) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[68]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[68] - g_RT[69])) * (sc[5] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[68] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 458: CF2O + OH => CO2 + F + HF - const amrex::Real k_f = - 0.0027 * exp((2.38) * logT - (10567.5499818991) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[67]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[15] += qdot; - wdot[53] += qdot; - wdot[54] += qdot; - wdot[67] -= qdot; - } - - { - // reaction 459: CFO + H2O2 <=> CHFO + HO2 - const amrex::Real k_f = 100000 * exp(-(1962.54499663841) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[69]); - const amrex::Real qr = - k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[68] + g_RT[69])) * (sc[6] * sc[68]); - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[68] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 460: CH3 + CHFO <=> CFO + CH4 - const amrex::Real k_f = 2000000 * exp(-(4528.94999224248) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[68]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] + g_RT[68] - g_RT[69])) * - (sc[13] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[68] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 461: CH2F + CHFO <=> CFO + CH3F - const amrex::Real k_f = 2000000 * exp(-(4528.94999224248) * invT); - const amrex::Real qf = k_f * (sc[60] * sc[68]); - const amrex::Real qr = k_f * - exp(-(-g_RT[56] + g_RT[60] + g_RT[68] - g_RT[69])) * - (sc[56] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[56] += qdot; - wdot[60] -= qdot; - wdot[68] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 462: CHF2 + CHFO <=> CFO + CH2F2 - const amrex::Real k_f = 2000000 * exp(-(4528.94999224248) * invT); - const amrex::Real qf = k_f * (sc[61] * sc[68]); - const amrex::Real qr = k_f * - exp(-(-g_RT[57] + g_RT[61] + g_RT[68] - g_RT[69])) * - (sc[57] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[57] += qdot; - wdot[61] -= qdot; - wdot[68] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 463: CF3 + CHFO <=> CFO + CHF3 - const amrex::Real k_f = 2000000 * exp(-(4528.94999224248) * invT); - const amrex::Real qf = k_f * (sc[62] * sc[68]); - const amrex::Real qr = k_f * - exp(-(-g_RT[58] + g_RT[62] + g_RT[68] - g_RT[69])) * - (sc[58] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[58] += qdot; - wdot[62] -= qdot; - wdot[68] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 464: C2H3 + CHFO <=> C2H4 + CFO - const amrex::Real k_f = 2000000 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[68]); - const amrex::Real qr = k_f * - exp(-(g_RT[23] - g_RT[24] + g_RT[68] - g_RT[69])) * - (sc[24] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[23] -= qdot; - wdot[24] += qdot; - wdot[68] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 465: CFO + O <=> CO2 + F - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[69]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[15] - g_RT[54] + g_RT[69])) * - (sc[15] * sc[54]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[15] += qdot; - wdot[54] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 466: CFO + OH <=> CO2 + HF - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[4] * sc[69]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[15] - g_RT[53] + g_RT[69])) * - (sc[15] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[15] += qdot; - wdot[53] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 467: CFO + HO2 => CO2 + F + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[6] * sc[69]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[15] += qdot; - wdot[54] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 468: CFO + CH3 <=> CH2CO + HF - const amrex::Real k_f = 27000000; - const amrex::Real qf = k_f * (sc[12] * sc[69]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[28] - g_RT[53] + g_RT[69])) * - (sc[28] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[28] += qdot; - wdot[53] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 469: 2 CFO <=> CF2O + CO - const amrex::Real k_f = 22300000 * exp(-(160.022899725901) * invT); - const amrex::Real qf = k_f * ((sc[69] * sc[69])); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] - g_RT[67] + 2.000000 * g_RT[69])) * - (sc[14] * sc[67]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[67] += qdot; - wdot[69] -= 2.000000 * qdot; - } - - { - // reaction 470: CH2F + CH3 <=> C2H4 + HF - const amrex::Real k_f = - 18500000000000 * exp((-1.86) * logT - (941.015165054826) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[60]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[24] - g_RT[53] + g_RT[60])) * - (sc[24] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[24] += qdot; - wdot[53] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 471: CH2(S) + CH3F <=> C2H4 + HF - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[11] * sc[56]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[24] - g_RT[53] + g_RT[56])) * - (sc[24] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[24] += qdot; - wdot[53] += qdot; - wdot[56] -= qdot; - } - - { - // reaction 472: CH4 + CHF <=> C2H4 + HF - const amrex::Real k_f = 40000000 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[63]); - const amrex::Real qr = k_f * - exp(-(g_RT[13] - g_RT[24] - g_RT[53] + g_RT[63])) * - (sc[24] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[24] += qdot; - wdot[53] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 473: CH2F + CH3 <=> CH4 + CHF - const amrex::Real k_f = 30000000 * exp(-(1710.93666373605) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[60]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] + g_RT[60] - g_RT[63])) * - (sc[13] * sc[63]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[60] -= qdot; - wdot[63] += qdot; - } - - { - // reaction 474: 2 CH2F <=> CH3F + CHF - const amrex::Real k_f = 30000000 * exp(-(2415.43999586265) * invT); - const amrex::Real qf = k_f * ((sc[60] * sc[60])); - const amrex::Real qr = k_f * - exp(-(-g_RT[56] + 2.000000 * g_RT[60] - g_RT[63])) * - (sc[56] * sc[63]); - const amrex::Real qdot = qf - qr; - wdot[56] += qdot; - wdot[60] -= 2.000000 * qdot; - wdot[63] += qdot; - } - - { - // reaction 475: CH2F + CHF2 <=> CH2F2 + CHF - const amrex::Real k_f = 10000000 * exp(-(2214.15332954077) * invT); - const amrex::Real qf = k_f * (sc[60] * sc[61]); - const amrex::Real qr = k_f * - exp(-(-g_RT[57] + g_RT[60] + g_RT[61] - g_RT[63])) * - (sc[57] * sc[63]); - const amrex::Real qdot = qf - qr; - wdot[57] += qdot; - wdot[60] -= qdot; - wdot[61] -= qdot; - wdot[63] += qdot; - } - - { - // reaction 476: CF3 + CH2F <=> CHF + CHF3 - const amrex::Real k_f = 30000000 * exp(-(2314.79666270171) * invT); - const amrex::Real qf = k_f * (sc[60] * sc[62]); - const amrex::Real qr = k_f * - exp(-(-g_RT[58] + g_RT[60] + g_RT[62] - g_RT[63])) * - (sc[58] * sc[63]); - const amrex::Real qdot = qf - qr; - wdot[58] += qdot; - wdot[60] -= qdot; - wdot[62] -= qdot; - wdot[63] += qdot; - } - - { - // reaction 477: CH3 + CHF2 <=> CF2 + CH4 - const amrex::Real k_f = 25000000 * exp(-(402.573332643776) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[61]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] + g_RT[61] - g_RT[64])) * - (sc[13] * sc[64]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[61] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 478: CH2F + CHF2 <=> CF2 + CH3F - const amrex::Real k_f = 30000000 * exp(-(1107.07666477038) * invT); - const amrex::Real qf = k_f * (sc[60] * sc[61]); - const amrex::Real qr = k_f * - exp(-(-g_RT[56] + g_RT[60] + g_RT[61] - g_RT[64])) * - (sc[56] * sc[64]); - const amrex::Real qdot = qf - qr; - wdot[56] += qdot; - wdot[60] -= qdot; - wdot[61] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 479: 2 CHF2 <=> CF2 + CH2F2 - const amrex::Real k_f = 30000000 * exp(-(805.146665287552) * invT); - const amrex::Real qf = k_f * ((sc[61] * sc[61])); - const amrex::Real qr = k_f * - exp(-(-g_RT[57] + 2.000000 * g_RT[61] - g_RT[64])) * - (sc[57] * sc[64]); - const amrex::Real qdot = qf - qr; - wdot[57] += qdot; - wdot[61] -= 2.000000 * qdot; - wdot[64] += qdot; - } - - { - // reaction 480: CF3 + CHF2 <=> CF2 + CHF3 - const amrex::Real k_f = 30000000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[61] * sc[62]); - const amrex::Real qr = k_f * - exp(-(-g_RT[58] + g_RT[61] + g_RT[62] - g_RT[64])) * - (sc[58] * sc[64]); - const amrex::Real qdot = qf - qr; - wdot[58] += qdot; - wdot[61] -= qdot; - wdot[62] -= qdot; - wdot[64] += qdot; - } - - { - // reaction 481: CH2(S) + CHF <=> C2H2 + HF - const amrex::Real k_f = - 170200000000000 * exp((-2.12) * logT - (1197.65566461523) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[63]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[22] - g_RT[53] + g_RT[63])) * - (sc[22] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[22] += qdot; - wdot[53] += qdot; - wdot[63] -= qdot; - } - - { - // reaction 482: CH2 + CH2F <=> C2H4 + F - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[10] * sc[60]); - const amrex::Real qr = k_f * - exp(-(g_RT[10] - g_RT[24] - g_RT[54] + g_RT[60])) * - (sc[24] * sc[54]); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[24] += qdot; - wdot[54] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 483: CH2(S) + CH2F <=> C2H4 + F - const amrex::Real k_f = 2000000; - const amrex::Real qf = k_f * (sc[11] * sc[60]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[24] - g_RT[54] + g_RT[60])) * - (sc[24] * sc[54]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[24] += qdot; - wdot[54] += qdot; - wdot[60] -= qdot; - } - - { - // reaction 484: F + HCCO <=> CHF + CO - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[27] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[27] + g_RT[54] - g_RT[63])) * - (sc[14] * sc[63]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[27] -= qdot; - wdot[54] -= qdot; - wdot[63] += qdot; - } - - { - // reaction 485: CH4 + F <=> CH3 + HF - const amrex::Real k_f = - 5900000 * exp((0.5) * logT - (226.447499612124) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[12] + g_RT[13] - g_RT[53] + g_RT[54])) * - (sc[12] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[13] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 486: CH3F + F <=> CH2F + HF - const amrex::Real k_f = 135000000 * exp(-(603.859998965664) * invT); - const amrex::Real qf = k_f * (sc[54] * sc[56]); - const amrex::Real qr = k_f * - exp(-(-g_RT[53] + g_RT[54] + g_RT[56] - g_RT[60])) * - (sc[53] * sc[60]); - const amrex::Real qdot = qf - qr; - wdot[53] += qdot; - wdot[54] -= qdot; - wdot[56] -= qdot; - wdot[60] += qdot; - } - - { - // reaction 487: CH2F2 + F <=> CHF2 + HF - const amrex::Real k_f = 90000000 * exp(-(930.950831738731) * invT); - const amrex::Real qf = k_f * (sc[54] * sc[57]); - const amrex::Real qr = k_f * - exp(-(-g_RT[53] + g_RT[54] + g_RT[57] - g_RT[61])) * - (sc[53] * sc[61]); - const amrex::Real qdot = qf - qr; - wdot[53] += qdot; - wdot[54] -= qdot; - wdot[57] -= qdot; - wdot[61] += qdot; - } - - { - // reaction 488: CHF3 + F <=> CF3 + HF - const amrex::Real k_f = 45000000 * exp(-(1861.90166347746) * invT); - const amrex::Real qf = k_f * (sc[54] * sc[58]); - const amrex::Real qr = k_f * - exp(-(-g_RT[53] + g_RT[54] + g_RT[58] - g_RT[62])) * - (sc[53] * sc[62]); - const amrex::Real qdot = qf - qr; - wdot[53] += qdot; - wdot[54] -= qdot; - wdot[58] -= qdot; - wdot[62] += qdot; - } - - { - // reaction 489: CH3OH + F <=> CH3O + HF - const amrex::Real k_f = - 2620 * exp((1.44) * logT - (-103.159416489968) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[19] + g_RT[20] - g_RT[53] + g_RT[54])) * - (sc[19] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 490: CH3OH + F <=> CH2OH + HF - const amrex::Real k_f = - 46.2 * exp((1.97) * logT - (-150.964999741416) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[18] + g_RT[20] - g_RT[53] + g_RT[54])) * - (sc[18] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[18] += qdot; - wdot[20] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 491: CH2O + F <=> HCO + HF - const amrex::Real k_f = 60000000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[16] + g_RT[17] - g_RT[53] + g_RT[54])) * - (sc[16] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[17] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 492: CHFO + F <=> CFO + HF - const amrex::Real k_f = 26500000 * exp(-(905.789998448495) * invT); - const amrex::Real qf = k_f * (sc[54] * sc[68]); - const amrex::Real qr = k_f * - exp(-(-g_RT[53] + g_RT[54] + g_RT[68] - g_RT[69])) * - (sc[53] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[53] += qdot; - wdot[54] -= qdot; - wdot[68] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 493: CH3O + F <=> CH2O + HF - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[19] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[17] + g_RT[19] - g_RT[53] + g_RT[54])) * - (sc[17] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[19] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 494: F + HCO <=> CO + HF - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[16] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[16] - g_RT[53] + g_RT[54])) * - (sc[14] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[16] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 495: C2H6 + F <=> C2H5 + HF - const amrex::Real k_f = 8000000 * exp(-(150.964999741416) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[25] + g_RT[26] - g_RT[53] + g_RT[54])) * - (sc[25] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[25] += qdot; - wdot[26] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 496: C2H4 + F <=> C2H3 + HF - const amrex::Real k_f = 100000000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[23] + g_RT[24] - g_RT[53] + g_RT[54])) * - (sc[23] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[23] += qdot; - wdot[24] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 497: C2H3 + F <=> C2H2 + HF - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[23] * sc[54]); - const amrex::Real qr = k_f * - exp(-(-g_RT[22] + g_RT[23] - g_RT[53] + g_RT[54])) * - (sc[22] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[22] += qdot; - wdot[23] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 499: CF4 + CH3 <=> CF3 + CH3F - const amrex::Real k_f = - 0.0964 * exp((2.41) * logT - (13149.0514774773) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[59]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[56] + g_RT[59] - g_RT[62])) * - (sc[56] * sc[62]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[56] += qdot; - wdot[59] -= qdot; - wdot[62] += qdot; - } - - { - // reaction 500: CF3O + CO <=> CF3 + CO2 - const amrex::Real k_f = 31300; - const amrex::Real qf = k_f * (sc[14] * sc[66]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[15] - g_RT[62] + g_RT[66])) * - (sc[15] * sc[62]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[15] += qdot; - wdot[62] += qdot; - wdot[66] -= qdot; - } - - { - // reaction 501: CF2 + CFO <=> CF3 + CO - const amrex::Real k_f = 540000; - const amrex::Real qf = k_f * (sc[64] * sc[69]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] - g_RT[62] + g_RT[64] + g_RT[69])) * - (sc[14] * sc[62]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[62] += qdot; - wdot[64] -= qdot; - wdot[69] -= qdot; - } - - { - // reaction 503: F2 + H <=> F + HF - const amrex::Real k_f = - 2900 * exp((1.4) * logT - (669.278165520277) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[55]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[53] - g_RT[54] + g_RT[55])) * - (sc[53] * sc[54]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[53] += qdot; - wdot[54] += qdot; - wdot[55] -= qdot; - } - - { - // reaction 504: CF3 + F2 <=> CF4 + F - const amrex::Real k_f = 2650000 * exp(-(1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[55] * sc[62]); - const amrex::Real qr = k_f * - exp(-(-g_RT[54] + g_RT[55] - g_RT[59] + g_RT[62])) * - (sc[54] * sc[59]); - const amrex::Real qdot = qf - qr; - wdot[54] += qdot; - wdot[55] -= qdot; - wdot[59] += qdot; - wdot[62] -= qdot; - } - - { - // reaction 505: CH3 + F2 <=> CH3F + F - const amrex::Real k_f = 4000000 * exp(-(553.538332385192) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[55]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[54] + g_RT[55] - g_RT[56])) * - (sc[54] * sc[56]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[54] += qdot; - wdot[55] -= qdot; - wdot[56] += qdot; - } - - { - // reaction 506: CF2 + F2 <=> CF3 + F - const amrex::Real k_f = 1200000 * exp(-(1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[55] * sc[64]); - const amrex::Real qr = k_f * - exp(-(-g_RT[54] + g_RT[55] - g_RT[62] + g_RT[64])) * - (sc[54] * sc[62]); - const amrex::Real qdot = qf - qr; - wdot[54] += qdot; - wdot[55] -= qdot; - wdot[62] += qdot; - wdot[64] -= qdot; - } - - { - // reaction 507: CFO + F2 <=> CF2O + F - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[55] * sc[69]); - const amrex::Real qr = k_f * - exp(-(-g_RT[54] + g_RT[55] - g_RT[67] + g_RT[69])) * - (sc[54] * sc[67]); - const amrex::Real qdot = qf - qr; - wdot[54] += qdot; - wdot[55] -= qdot; - wdot[67] += qdot; - wdot[69] -= qdot; - } - - { - // reaction 508: F2 + H2 <=> F + H + HF - const amrex::Real k_f = 3440000 * exp(-(9958.6578162754) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[55]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[53] - g_RT[54] + g_RT[55])) * - (refCinv) * (sc[1] * sc[53] * sc[54]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[53] += qdot; - wdot[54] += qdot; - wdot[55] -= qdot; - } - - { - // reaction 509: CO + F2 <=> CFO + F - const amrex::Real k_f = 470000 * exp(-(6793.42498836372) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[55]); - const amrex::Real qr = k_f * - exp(-(g_RT[14] - g_RT[54] + g_RT[55] - g_RT[69])) * - (sc[54] * sc[69]); - const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[54] += qdot; - wdot[55] -= qdot; - wdot[69] += qdot; - } - - { - // reaction 510: C + F2 <=> CF + F - const amrex::Real k_f = 1700000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[55]); - const amrex::Real qr = k_f * - exp(-(g_RT[8] - g_RT[54] + g_RT[55] - g_RT[65])) * - (sc[54] * sc[65]); - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[54] += qdot; - wdot[55] -= qdot; - wdot[65] += qdot; - } - - { - // reaction 511: CF + F2 <=> CF2 + F - const amrex::Real k_f = 2400000; - const amrex::Real qf = k_f * (sc[55] * sc[65]); - const amrex::Real qr = k_f * - exp(-(-g_RT[54] + g_RT[55] - g_RT[64] + g_RT[65])) * - (sc[54] * sc[64]); - const amrex::Real qdot = qf - qr; - wdot[54] += qdot; - wdot[55] -= qdot; - wdot[64] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 512: CH4 + F2 <=> CH3 + F + HF - const amrex::Real k_f = 2000000 * exp(-(5651.123156987) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[55]); - const amrex::Real qr = - k_f * exp(-(-g_RT[12] + g_RT[13] - g_RT[53] - g_RT[54] + g_RT[55])) * - (refCinv) * (sc[12] * sc[53] * sc[54]); - const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[13] -= qdot; - wdot[53] += qdot; - wdot[54] += qdot; - wdot[55] -= qdot; - } - - { - // reaction 513: F2 + OH <=> F + HF + O - const amrex::Real k_f = 70000000 * exp(-(4528.94999224248) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[55]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[53] - g_RT[54] + g_RT[55])) * - (refCinv) * (sc[2] * sc[53] * sc[54]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[53] += qdot; - wdot[54] += qdot; - wdot[55] -= qdot; - } - - { - // reaction 514: C3H8 + F <=> HF + nC3H7 - const amrex::Real k_f = 35000000; - const amrex::Real qf = k_f * (sc[50] * sc[54]); - const amrex::Real qr = k_f * - exp(-(g_RT[50] - g_RT[53] + g_RT[54] - g_RT[71])) * - (sc[53] * sc[71]); - const amrex::Real qdot = qf - qr; - wdot[50] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - wdot[71] += qdot; - } - - { - // reaction 515: C3H8 + F <=> HF + iC3H7 - const amrex::Real k_f = 41000000; - const amrex::Real qf = k_f * (sc[50] * sc[54]); - const amrex::Real qr = k_f * - exp(-(g_RT[50] - g_RT[53] + g_RT[54] - g_RT[70])) * - (sc[53] * sc[70]); - const amrex::Real qdot = qf - qr; - wdot[50] -= qdot; - wdot[53] += qdot; - wdot[54] -= qdot; - wdot[70] += qdot; - } - - { - // reaction 516: C3H8 + CF3 <=> CHF3 + nC3H7 - const amrex::Real k_f = 540000 * exp(-(4297.47032597231) * invT); - const amrex::Real qf = k_f * (sc[50] * sc[62]); - const amrex::Real qr = k_f * - exp(-(g_RT[50] - g_RT[58] + g_RT[62] - g_RT[71])) * - (sc[58] * sc[71]); - const amrex::Real qdot = qf - qr; - wdot[50] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; - wdot[71] += qdot; - } - - { - // reaction 517: C3H8 + CF3 <=> CHF3 + iC3H7 - const amrex::Real k_f = 180000 * exp(-(3280.97266104677) * invT); - const amrex::Real qf = k_f * (sc[50] * sc[62]); - const amrex::Real qr = k_f * - exp(-(g_RT[50] - g_RT[58] + g_RT[62] - g_RT[70])) * - (sc[58] * sc[70]); - const amrex::Real qdot = qf - qr; - wdot[50] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; - wdot[70] += qdot; - } -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 72; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 72; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[72]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 72; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 72; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 72; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[72]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - - // Compute conversion, see Eq 10 - for (int id = 0; id < 72; ++id) { - c[id] = x[id] * PORT; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 72; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[72]; // temporary storage - - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 72; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); - } - - // call productionRate - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 72; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[72]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 2.016000; // H2 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 12.011000; // C - XW += x[9] * 13.019000; // CH - XW += x[10] * 14.027000; // CH2 - XW += x[11] * 14.027000; // CH2(S) - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 16.043000; // CH4 - XW += x[14] * 28.010000; // CO - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH2OH - XW += x[19] * 31.034000; // CH3O - XW += x[20] * 32.042000; // CH3OH - XW += x[21] * 25.030000; // C2H - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 27.046000; // C2H3 - XW += x[24] * 28.054000; // C2H4 - XW += x[25] * 29.062000; // C2H5 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 42.037000; // CH2CO - XW += x[29] * 42.037000; // HCCOH - XW += x[30] * 14.007000; // N - XW += x[31] * 15.015000; // NH - XW += x[32] * 16.023000; // NH2 - XW += x[33] * 17.031000; // NH3 - XW += x[34] * 29.022000; // NNH - XW += x[35] * 30.006000; // NO - XW += x[36] * 46.005000; // NO2 - XW += x[37] * 44.013000; // N2O - XW += x[38] * 31.014000; // HNO - XW += x[39] * 26.018000; // CN - XW += x[40] * 27.026000; // HCN - XW += x[41] * 28.034000; // H2CN - XW += x[42] * 41.033000; // HCNN - XW += x[43] * 43.025000; // HCNO - XW += x[44] * 43.025000; // HOCN - XW += x[45] * 43.025000; // HNCO - XW += x[46] * 42.017000; // NCO - XW += x[47] * 28.014000; // N2 - XW += x[48] * 39.950000; // AR - XW += x[49] * 43.089000; // C3H7 - XW += x[50] * 44.097000; // C3H8 - XW += x[51] * 43.045000; // CH2CHO - XW += x[52] * 44.053000; // CH3CHO - XW += x[53] * 20.006403; // HF - XW += x[54] * 18.998403; // F - XW += x[55] * 37.996806; // F2 - XW += x[56] * 34.033403; // CH3F - XW += x[57] * 52.023806; // CH2F2 - XW += x[58] * 70.014209; // CHF3 - XW += x[59] * 88.004613; // CF4 - XW += x[60] * 33.025403; // CH2F - XW += x[61] * 51.015806; // CHF2 - XW += x[62] * 69.006209; // CF3 - XW += x[63] * 32.017403; // CHF - XW += x[64] * 50.007806; // CF2 - XW += x[65] * 31.009403; // CF - XW += x[66] * 85.005209; // CF3O - XW += x[67] * 66.006806; // CF2O - XW += x[68] * 48.016403; // CHFO - XW += x[69] * 47.008403; // CFO - XW += x[70] * 43.089000; // iC3H7 - XW += x[71] * 43.089000; // nC3H7 - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 72; ++id) { - c[id] = x[id] * ROW; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 72; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // H2 - kcharge[1] = 0; // H - kcharge[2] = 0; // O - kcharge[3] = 0; // O2 - kcharge[4] = 0; // OH - kcharge[5] = 0; // H2O - kcharge[6] = 0; // HO2 - kcharge[7] = 0; // H2O2 - kcharge[8] = 0; // C - kcharge[9] = 0; // CH - kcharge[10] = 0; // CH2 - kcharge[11] = 0; // CH2(S) - kcharge[12] = 0; // CH3 - kcharge[13] = 0; // CH4 - kcharge[14] = 0; // CO - kcharge[15] = 0; // CO2 - kcharge[16] = 0; // HCO - kcharge[17] = 0; // CH2O - kcharge[18] = 0; // CH2OH - kcharge[19] = 0; // CH3O - kcharge[20] = 0; // CH3OH - kcharge[21] = 0; // C2H - kcharge[22] = 0; // C2H2 - kcharge[23] = 0; // C2H3 - kcharge[24] = 0; // C2H4 - kcharge[25] = 0; // C2H5 - kcharge[26] = 0; // C2H6 - kcharge[27] = 0; // HCCO - kcharge[28] = 0; // CH2CO - kcharge[29] = 0; // HCCOH - kcharge[30] = 0; // N - kcharge[31] = 0; // NH - kcharge[32] = 0; // NH2 - kcharge[33] = 0; // NH3 - kcharge[34] = 0; // NNH - kcharge[35] = 0; // NO - kcharge[36] = 0; // NO2 - kcharge[37] = 0; // N2O - kcharge[38] = 0; // HNO - kcharge[39] = 0; // CN - kcharge[40] = 0; // HCN - kcharge[41] = 0; // H2CN - kcharge[42] = 0; // HCNN - kcharge[43] = 0; // HCNO - kcharge[44] = 0; // HOCN - kcharge[45] = 0; // HNCO - kcharge[46] = 0; // NCO - kcharge[47] = 0; // N2 - kcharge[48] = 0; // AR - kcharge[49] = 0; // C3H7 - kcharge[50] = 0; // C3H8 - kcharge[51] = 0; // CH2CHO - kcharge[52] = 0; // CH3CHO - kcharge[53] = 0; // HF - kcharge[54] = 0; // F - kcharge[55] = 0; // F2 - kcharge[56] = 0; // CH3F - kcharge[57] = 0; // CH2F2 - kcharge[58] = 0; // CHF3 - kcharge[59] = 0; // CF4 - kcharge[60] = 0; // CH2F - kcharge[61] = 0; // CHF2 - kcharge[62] = 0; // CF3 - kcharge[63] = 0; // CHF - kcharge[64] = 0; // CF2 - kcharge[65] = 0; // CF - kcharge[66] = 0; // CF3O - kcharge[67] = 0; // CF2O - kcharge[68] = 0; // CHFO - kcharge[69] = 0; // CFO - kcharge[70] = 0; // iC3H7 - kcharge[71] = 0; // nC3H7 -} - -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ - - int kchrg[72]; - CKCHRG(kchrg); - - for (int id = 0; id < 72; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); - } -} - -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 - species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; + result += + y[0] * + (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * + 0.4960317460317460; // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; + result += + y[1] * + (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; + result += + y[2] * + (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * + 0.0625039064941559; // species 3: O2 - species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; + result += + y[3] * + (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * + 0.0312519532470779; // species 4: OH - species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + - 5.45645880e-12 * T3; + result += + y[4] * + (+2.99201543e+00 - 1.20065876e-03 * T + 1.53931280e-06 * T2 - + 9.70283332e-10 * T3 + 2.72822940e-13 * T4 + 3.61508056e+03 * invT) * + 0.0587993179279120; // species 5: H2O - species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; + result += + y[5] * + (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * + 0.0555092978073827; // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; + result += + y[6] * + (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * + 0.0302975216627280; // species 7: H2O2 - species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; + result += + y[7] * + (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * + 0.0293996589639560; // species 8: C - species[8] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + - 1.06608578e-12 * T3; + result += + y[8] * + (+1.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - + 1.83058722e-10 * T3 + 5.33042892e-14 * T4 + 8.54438832e+04 * invT) * + 0.0832570144034635; // species 9: CH - species[9] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - - 5.62436268e-12 * T3; + result += + y[9] * + (+2.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + + 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * + 0.0768108149627468; // species 10: CH2 - species[10] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; + result += + y[10] * + (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * + 0.0712910814857061; // species 11: CH2(S) - species[11] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; + result += + y[11] * + (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * + 0.0712910814857061; // species 12: CH3 - species[12] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; + result += + y[12] * + (+2.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - + 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * + 0.0665114732291320; // species 13: CH4 - species[13] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; + result += + y[13] * + (+4.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - + 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * + 0.0623324814560868; // species 14: CO - species[14] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; + result += + y[14] * + (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * + 0.0357015351660121; // species 15: CO2 - species[15] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; + result += + y[15] * + (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * + 0.0227226249176305; // species 16: HCO - species[16] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; + result += + y[16] * + (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * + 0.0344613688055690; // species 17: CH2O - species[17] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; + result += + y[17] * + (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * + 0.0333044694598015; // species 18: CH2OH - species[18] = +5.59672304e-03 + 1.18654358e-05 * T - 3.13596036e-08 * T2 + - 1.74786911e-11 * T3; + result += + y[18] * + (+2.86388918e+00 + 2.79836152e-03 * T + 1.97757264e-06 * T2 - + 2.61330030e-09 * T3 + 8.73934556e-13 * T4 - 3.19391367e+03 * invT) * + 0.0322227234645872; // species 19: CH3O - species[19] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + - 8.30244000e-12 * T3; + result += + y[19] * + (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + 1.84440900e-09 * T3 + 4.15122000e-13 * T4 + 9.78601100e+02 * invT) * + 0.0322227234645872; // species 20: CH3OH - species[20] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + - 1.04541079e-10 * T3; + result += + y[20] * + (+4.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - + 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * + 0.0312090381374446; // species 21: C2H - species[21] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - - 4.37326044e-11 * T3; + result += + y[21] * + (+1.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + + 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * + 0.0399520575309628; // species 22: C2H2 - species[22] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; + result += + y[22] * + (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * + 0.0384054074813734; // species 23: C2H3 - species[23] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; + result += + y[23] * + (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * + 0.0369740442209569; // species 24: C2H4 - species[24] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; + result += + y[24] * + (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * + 0.0356455407428531; // species 25: C2H5 - species[25] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; + result += + y[25] * + (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * + 0.0344091941366733; // species 26: C2H6 - species[26] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; + result += + y[26] * + (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * + 0.0332557366145660; // species 27: HCCO - species[27] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - - 2.02659244e-11 * T3; + result += + y[27] * + (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * + 0.0243730044602598; // species 28: CH2CO - species[28] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - - 8.05830460e-12 * T3; + result += + y[28] * + (+1.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + + 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.04291804e+03 * invT) * + 0.0237885672145967; // species 29: HCCOH - species[29] = +3.10722010e-02 - 1.01733728e-04 * T + 1.29411393e-07 * T2 - - 5.60583760e-11 * T3; + result += + y[29] * + (+2.42373300e-01 + 1.55361005e-02 * T - 1.69556213e-05 * T2 + + 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT) * + 0.0237885672145967; // species 30: N - species[30] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + result += + y[30] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 5.61046370e+04 * invT) * + 0.0713928749910759; // species 31: NH - species[31] = +3.11791980e-04 - 2.97809680e-06 * T + 7.44493260e-09 * T2 - - 4.14278680e-12 * T3; + result += + y[31] * + (+2.49290850e+00 + 1.55895990e-04 * T - 4.96349467e-07 * T2 + + 6.20411050e-10 * T3 - 2.07139340e-13 * T4 + 4.18806290e+04 * invT) * + 0.0666000666000666; // species 32: NH2 - species[32] = -2.10613850e-03 + 1.42136696e-05 * T - 1.68345591e-08 * T2 + - 6.57628680e-12 * T3; + result += + y[32] * + (+3.20400290e+00 - 1.05306925e-03 * T + 2.36894493e-06 * T2 - + 1.40287992e-09 * T3 + 3.28814340e-13 * T4 + 2.18859100e+04 * invT) * + 0.0624102852150034; // species 33: NH3 - species[33] = -4.66052300e-03 + 4.34370260e-05 * T - 6.84266610e-08 * T2 + - 3.30552184e-11 * T3; + result += + y[33] * + (+3.28602740e+00 - 2.33026150e-03 * T + 7.23950433e-06 * T2 - + 5.70222175e-09 * T3 + 1.65276092e-12 * T4 - 6.74172850e+03 * invT) * + 0.0587164582232400; // species 34: NNH - species[34] = -4.84970720e-03 + 4.01189180e-05 * T - 6.51793920e-08 * T2 + - 3.17878156e-11 * T3; + result += + y[34] * + (+3.34469270e+00 - 2.42485360e-03 * T + 6.68648633e-06 * T2 - + 5.43161600e-09 * T3 + 1.58939078e-12 * T4 + 2.87919730e+04 * invT) * + 0.0344566191165323; // species 35: NO - species[35] = -4.63897600e-03 + 2.20820440e-05 * T - 2.80084062e-08 * T2 + - 1.12143080e-11 * T3; + result += + y[35] * + (+3.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - + 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + 9.84462300e+03 * invT) * + 0.0333266679997334; // species 36: NO2 - species[36] = -1.58542900e-03 + 3.33156240e-05 * T - 6.14262780e-08 * T2 + - 3.13402256e-11 * T3; + result += + y[36] * + (+2.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - + 5.11885650e-09 * T3 + 1.56701128e-12 * T4 + 2.89661790e+03 * invT) * + 0.0217367677426367; // species 37: N2O - species[37] = +1.13047280e-02 - 2.73426380e-05 * T + 2.90459418e-08 * T2 - - 1.17228728e-11 * T3; + result += + y[37] * + (+1.25715020e+00 + 5.65236400e-03 * T - 4.55710633e-06 * T2 + + 2.42049515e-09 * T3 - 5.86143640e-13 * T4 + 8.74177440e+03 * invT) * + 0.0227205598345943; // species 38: HNO - species[38] = -5.66961710e-03 + 3.69464140e-05 * T - 5.14112820e-08 * T2 + - 2.21818292e-11 * T3; + result += + y[38] * + (+3.53349160e+00 - 2.83480855e-03 * T + 6.15773567e-06 * T2 - + 4.28427350e-09 * T3 + 1.10909146e-12 * T4 + 1.15482970e+04 * invT) * + 0.0322435029341588; // species 39: CN - species[39] = -9.55513270e-04 + 4.28859540e-06 * T - 9.45489690e-10 * T2 - - 1.85721424e-12 * T3; + result += + y[39] * + (+2.61293510e+00 - 4.77756635e-04 * T + 7.14765900e-07 * T2 - + 7.87908075e-11 * T3 - 9.28607120e-14 * T4 + 5.17083400e+04 * invT) * + 0.0384349296640787; // species 40: HCN - species[40] = +1.00511700e-02 - 2.67035260e-05 * T + 3.02770470e-08 * T2 - - 1.20356112e-11 * T3; + result += + y[40] * + (+1.25898860e+00 + 5.02558500e-03 * T - 4.45058767e-06 * T2 + + 2.52308725e-09 * T3 - 6.01780560e-13 * T4 + 1.47126330e+04 * invT) * + 0.0370014060534300; // species 41: H2CN - species[41] = +5.69523310e-03 + 2.14228000e-06 * T - 4.86783600e-09 * T2 - - 9.40443240e-13 * T3; + result += + y[41] * + (+1.85166100e+00 + 2.84761655e-03 * T + 3.57046667e-07 * T2 - + 4.05653000e-10 * T3 - 4.70221620e-14 * T4 + 2.86378200e+04 * invT) * + 0.0356709709638296; // species 42: HCNN - species[42] = +1.59606190e-02 - 3.76327080e-05 * T + 3.63766200e-08 * T2 - - 1.29429512e-11 * T3; + result += + y[42] * + (+1.52431940e+00 + 7.98030950e-03 * T - 6.27211800e-06 * T2 + + 3.03138500e-09 * T3 - 6.47147560e-13 * T4 + 5.42619840e+04 * invT) * + 0.0243706285185095; // species 46: NCO - species[46] = +8.80516880e-03 - 1.67732268e-05 * T + 1.44050892e-08 * T2 - - 5.32543800e-12 * T3; + result += + y[46] * + (+1.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + + 1.20042410e-09 * T3 - 2.66271900e-13 * T4 + 1.46824770e+04 * invT) * + 0.0237998905205036; // species 47: N2 - species[47] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; + result += + y[47] * + (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * + 0.0356964374955379; // species 49: C3H7 - species[49] = +2.59919800e-02 + 4.76010800e-06 * T - 5.88287070e-08 * T2 + - 3.74929880e-11 * T3; + result += + y[49] * + (+5.15518000e-02 + 1.29959900e-02 * T + 7.93351333e-07 * T2 - + 4.90239225e-09 * T3 + 1.87464940e-12 * T4 + 1.06318630e+04 * invT) * + 0.0232077792476038; // species 50: C3H8 - species[50] = +2.64245790e-02 + 1.22119454e-05 * T - 6.59324970e-08 * T2 + - 3.80597012e-11 * T3; + result += + y[50] * + (-6.64461900e-02 + 1.32122895e-02 * T + 2.03532423e-06 * T2 - + 5.49437475e-09 * T3 + 1.90298506e-12 * T4 - 1.39585200e+04 * invT) * + 0.0226772796335352; // species 51: CH2CHO - species[51] = +1.07385740e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + - 1.14695400e-11 * T3; + result += + y[51] * + (+2.40906200e+00 + 5.36928700e-03 * T + 6.30497333e-07 * T2 - + 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147660e+03 * invT) * + 0.0232315019165989; // species 52: CH3CHO - species[52] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + - 8.77244480e-11 * T3; + result += + y[52] * + (+3.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - + 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * + 0.0226999296302181; // species 70: iC3H7 - species[70] = +2.09991120e-02 + 1.54072444e-05 * T - 5.54287590e-08 * T2 + - 2.85131848e-11 * T3; + result += + y[70] * + (+4.44919900e-01 + 1.04995560e-02 * T + 2.56787407e-06 * T2 - + 4.61906325e-09 * T3 + 1.42565924e-12 * T4 + 9.42237240e+03 * invT) * + 0.0232077792476038; // species 71: nC3H7 - species[71] = +2.60089730e-02 + 4.70850320e-06 * T - 5.87853960e-08 * T2 + - 3.74880828e-11 * T3; + result += + y[71] * + (+4.91173000e-02 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - + 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * + 0.0232077792476038; } else { // species 0: H2 - species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; + result += + y[0] * + (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * + 0.4960317460317460; // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; + result += + y[1] * + (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; + result += + y[2] * + (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * + 0.0625039064941559; // species 3: O2 - species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; + result += + y[3] * + (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * + 0.0312519532470779; // species 4: OH - species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + - 4.69649504e-14 * T3; + result += + y[4] * + (+2.09288767e+00 + 2.74214858e-04 * T + 4.21684093e-08 * T2 - + 2.19865389e-11 * T3 + 2.34824752e-15 * T4 + 3.85865700e+03 * invT) * + 0.0587993179279120; // species 5: H2O - species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; + result += + y[5] * + (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * + 0.0555092978073827; // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; + result += + y[6] * + (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * + 0.0302975216627280; // species 7: H2O2 - species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; + result += + y[7] * + (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * + 0.0293996589639560; // species 8: C - species[8] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - - 1.94911157e-14 * T3; + result += + y[8] * + (+1.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + + 9.35727573e-12 * T3 - 9.74555786e-16 * T4 + 8.54512953e+04 * invT) * + 0.0832570144034635; // species 9: CH - species[9] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + - 7.04317532e-14 * T3; + result += + y[9] * + (+1.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - + 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * + 0.0768108149627468; // species 10: CH2 - species[10] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; + result += + y[10] * + (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * + 0.0712910814857061; // species 11: CH2(S) - species[11] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; + result += + y[11] * + (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * + 0.0712910814857061; // species 12: CH3 - species[12] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; + result += + y[12] * + (+1.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + + 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * + 0.0665114732291320; // species 13: CH4 - species[13] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; + result += + y[13] * + (-9.25148505e-01 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + + 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * + 0.0623324814560868; // species 14: CO - species[14] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; + result += + y[14] * + (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * + 0.0357015351660121; // species 15: CO2 - species[15] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; + result += + y[15] * + (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * + 0.0227226249176305; // species 16: HCO - species[16] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; + result += + y[16] * + (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * + 0.0344613688055690; // species 17: CH2O - species[17] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; + result += + y[17] * + (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * + 0.0333044694598015; // species 18: CH2OH - species[18] = +8.64576797e-03 - 7.50202240e-06 * T + 2.36170391e-09 * T2 - - 2.59421680e-13 * T3; + result += + y[18] * + (+2.69266569e+00 + 4.32288399e-03 * T - 1.25033707e-06 * T2 + + 1.96808659e-10 * T3 - 1.29710840e-14 * T4 - 3.24250627e+03 * invT) * + 0.0322227234645872; // species 19: CH3O - species[19] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - - 8.45046400e-14 * T3; + result += + y[19] * + (+2.77079900e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832520e+02 * invT) * + 0.0322227234645872; // species 20: CH3OH - species[20] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - - 4.68240880e-13 * T3; + result += + y[20] * + (+7.89707910e-01 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + + 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * + 0.0312090381374446; // species 21: C2H - species[21] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - - 7.08931080e-14 * T3; + result += + y[21] * + (+2.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + + 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * + 0.0399520575309628; // species 22: C2H2 - species[22] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; + result += + y[22] * + (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * + 0.0384054074813734; // species 23: C2H3 - species[23] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; + result += + y[23] * + (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * + 0.0369740442209569; // species 24: C2H4 - species[24] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; + result += + y[24] * + (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * + 0.0356455407428531; // species 25: C2H5 - species[25] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; + result += + y[25] * + (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * + 0.0344091941366733; // species 26: C2H6 - species[26] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; + result += + y[26] * + (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * + 0.0332557366145660; // species 27: HCCO - species[27] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - - 7.76313280e-14 * T3; + result += + y[27] * + (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * + 0.0243730044602598; // species 28: CH2CO - species[28] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - - 3.17935280e-13 * T3; + result += + y[28] * + (+3.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + + 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.55105311e+03 * invT) * + 0.0237885672145967; // species 29: HCCOH - species[29] = +6.79236000e-03 - 5.13171280e-06 * T + 1.34963523e-09 * T2 - - 1.19760404e-13 * T3; + result += + y[29] * + (+4.92382910e+00 + 3.39618000e-03 * T - 8.55285467e-07 * T2 + + 1.12469603e-10 * T3 - 5.98802020e-15 * T4 + 7.26462600e+03 * invT) * + 0.0237885672145967; // species 30: N - species[30] = +1.74890650e-04 - 2.38047380e-07 * T + 9.06787350e-11 * T2 - - 8.14439280e-15 * T3; + result += + y[30] * + (+1.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + + 7.55656125e-12 * T3 - 4.07219640e-16 * T4 + 5.61337730e+04 * invT) * + 0.0713928749910759; // species 31: NH - species[31] = +1.32984300e-03 - 8.49560940e-07 * T + 2.35045503e-10 * T2 - - 2.20177880e-14 * T3; + result += + y[31] * + (+1.78369280e+00 + 6.64921500e-04 * T - 1.41593490e-07 * T2 + + 1.95871253e-11 * T3 - 1.10088940e-15 * T4 + 4.21208480e+04 * invT) * + 0.0666000666000666; // species 32: NH2 - species[32] = +3.20730820e-03 - 1.86781608e-06 * T + 4.11088590e-10 * T2 - - 3.16824576e-14 * T3; + result += + y[32] * + (+1.83474210e+00 + 1.60365410e-03 * T - 3.11302680e-07 * T2 + + 3.42573825e-11 * T3 - 1.58412288e-15 * T4 + 2.21719570e+04 * invT) * + 0.0624102852150034; // species 33: NH3 - species[33] = +5.66625600e-03 - 3.45573520e-06 * T + 7.16014830e-10 * T2 - - 5.03151440e-14 * T3; + result += + y[33] * + (+1.63445210e+00 + 2.83312800e-03 * T - 5.75955867e-07 * T2 + + 5.96679025e-11 * T3 - 2.51575720e-15 * T4 - 6.54469580e+03 * invT) * + 0.0587164582232400; // species 34: NNH - species[34] = +2.89150820e-03 - 2.08332400e-06 * T + 5.05277820e-10 * T2 - - 4.03675840e-14 * T3; + result += + y[34] * + (+2.76675440e+00 + 1.44575410e-03 * T - 3.47220667e-07 * T2 + + 4.21064850e-11 * T3 - 2.01837920e-15 * T4 + 2.86506970e+04 * invT) * + 0.0344566191165323; // species 35: NO - species[35] = +1.19110430e-03 - 8.58340960e-07 * T + 2.08373007e-10 * T2 - - 1.61344396e-14 * T3; + result += + y[35] * + (+2.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + + 1.73644173e-11 * T3 - 8.06721980e-16 * T4 + 9.92097460e+03 * invT) * + 0.0333266679997334; // species 36: NO2 - species[36] = +2.17239560e-03 - 1.65613812e-06 * T + 4.72425300e-10 * T2 - - 4.20435800e-14 * T3; + result += + y[36] * + (+3.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + + 3.93687750e-11 * T3 - 2.10217900e-15 * T4 + 2.31649830e+03 * invT) * + 0.0217367677426367; // species 37: N2O - species[37] = +2.62702510e-03 - 1.91701748e-06 * T + 4.80021360e-10 * T2 - - 3.91009212e-14 * T3; + result += + y[37] * + (+3.82307290e+00 + 1.31351255e-03 * T - 3.19502913e-07 * T2 + + 4.00017800e-11 * T3 - 1.95504606e-15 * T4 + 8.07340480e+03 * invT) * + 0.0227205598345943; // species 38: HNO - species[38] = +3.49440590e-03 - 1.57099556e-06 * T + 1.72438782e-10 * T2 - - 7.73436640e-16 * T3; + result += + y[38] * + (+1.97925090e+00 + 1.74720295e-03 * T - 2.61832593e-07 * T2 + + 1.43698985e-11 * T3 - 3.86718320e-17 * T4 + 1.17505820e+04 * invT) * + 0.0322435029341588; // species 39: CN - species[39] = +4.34507750e-05 + 5.94119680e-07 * T - 2.05955418e-10 * T2 + - 1.76536692e-14 * T3; + result += + y[39] * + (+2.74598050e+00 + 2.17253875e-05 * T + 9.90199467e-08 * T2 - + 1.71629515e-11 * T3 + 8.82683460e-16 * T4 + 5.15361880e+04 * invT) * + 0.0384349296640787; // species 40: HCN - species[40] = +3.14642280e-03 - 2.12643700e-06 * T + 4.98592710e-10 * T2 - - 3.91990280e-14 * T3; + result += + y[40] * + (+2.80223920e+00 + 1.57321140e-03 * T - 3.54406167e-07 * T2 + + 4.15493925e-11 * T3 - 1.95995140e-15 * T4 + 1.44072920e+04 * invT) * + 0.0370014060534300; // species 41: H2CN - species[41] = +2.96929110e-03 - 5.71117820e-07 * T - 4.90665000e-10 * T2 + - 1.21730356e-13 * T3; + result += + y[41] * + (+4.20970300e+00 + 1.48464555e-03 * T - 9.51863033e-08 * T2 - + 4.08887500e-11 * T3 + 6.08651780e-15 * T4 + 2.76771090e+04 * invT) * + 0.0356709709638296; // species 42: HCNN - species[42] = +3.98959590e-03 - 3.19647600e-06 * T + 8.77481850e-10 * T2 - - 8.03787440e-14 * T3; + result += + y[42] * + (+4.89463620e+00 + 1.99479795e-03 * T - 5.32746000e-07 * T2 + + 7.31234875e-11 * T3 - 4.01893720e-15 * T4 + 5.34529410e+04 * invT) * + 0.0243706285185095; // species 46: NCO - species[46] = +2.30517610e-03 - 1.76066306e-06 * T + 4.43672940e-10 * T2 - - 3.63911984e-14 * T3; + result += + y[46] * + (+4.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + + 3.69727450e-11 * T3 - 1.81955992e-15 * T4 + 1.40041230e+04 * invT) * + 0.0237998905205036; // species 47: N2 - species[47] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; + result += + y[47] * + (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; // species 49: C3H7 - species[49] = +1.60442030e-02 - 1.05666440e-05 * T + 2.28895770e-09 * T2 - - 1.57569136e-13 * T3; + result += + y[49] * + (+6.70269870e+00 + 8.02210150e-03 * T - 1.76110733e-06 * T2 + + 1.90746475e-10 * T3 - 7.87845680e-15 * T4 + 8.29843360e+03 * invT) * + 0.0232077792476038; // species 50: C3H8 - species[50] = +1.88722390e-02 - 1.25436982e-05 * T + 2.74426947e-09 * T2 - - 1.91352276e-13 * T3; + result += + y[50] * + (+6.53413680e+00 + 9.43611950e-03 * T - 2.09061637e-06 * T2 + + 2.28689123e-10 * T3 - 9.56761380e-15 * T4 - 1.64675160e+04 * invT) * + 0.0226772796335352; // species 51: CH2CHO - species[51] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - - 8.70406800e-14 * T3; + result += + y[51] * + (+4.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + + 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * + 0.0232315019165989; // species 52: CH3CHO - species[52] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - - 1.63939452e-13 * T3; + result += + y[52] * + (+4.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + + 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * + 0.0226999296302181; // species 70: iC3H7 - species[70] = +1.72201040e-02 - 1.14728434e-05 * T + 2.52392196e-09 * T2 - - 1.78263652e-13 * T3; + result += + y[70] * + (+5.51927410e+00 + 8.61005200e-03 * T - 1.91214057e-06 * T2 + + 2.10326830e-10 * T3 - 8.91318260e-15 * T4 + 7.32271930e+03 * invT) * + 0.0232077792476038; // species 71: nC3H7 - species[71] = +1.60314850e-02 - 1.05440476e-05 * T + 2.27665056e-09 * T2 - - 1.55450876e-13 * T3; + result += + y[71] * + (+6.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + + 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * + 0.0232077792476038; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + result += + y[43] * + (+1.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + + 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + 1.92990252e+04 * invT) * + 0.0232423009877978; + } else { + // species 43: HCNO + result += + y[43] * + (+5.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + + 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + 1.79661339e+04 * invT) * + 0.0232423009877978; + } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 44: HOCN + result += + y[44] * + (+2.78604952e+00 + 3.44333961e-03 * T - 1.07162621e-06 * T2 + + 1.29298942e-10 * T3 + 2.38721576e-15 * T4 - 2.82698400e+03 * invT) * + 0.0232423009877978; + } else { + // species 44: HOCN + result += + y[44] * + (+4.89784885e+00 + 1.58394696e-03 * T - 3.72670213e-07 * T2 + + 4.43107860e-11 * T3 - 2.08678354e-15 * T4 - 3.70653331e+03 * invT) * + 0.0232423009877978; + } + + // species with midpoint at T=1478 kelvin + if (T < 1478) { + // species 45: HNCO + result += + y[45] * + (+2.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - + 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - 1.55873636e+04 * invT) * + 0.0232423009877978; + } else { + // species 45: HNCO + result += + y[45] * + (+5.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + + 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT) * + 0.0232423009877978; + } + + // species with no change at a midpoint T + // species 48: AR + result += + y[48] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * + 0.0250312891113892; + + // species with midpoint at T=1250 kelvin + if (T < 1250) { + // species 53: HF + result += + y[53] * + (+2.43657390e+00 + 2.43010360e-04 * T - 4.17465700e-07 * T2 + + 3.41187500e-10 * T3 - 8.19148080e-14 * T4 - 3.38000890e+04 * invT) * + 0.0499839972159217; + // species 59: CF4 + result += + y[59] * + (-6.70426470e-01 + 1.66348015e-02 * T - 1.29422353e-05 * T2 + + 5.51483675e-09 * T3 - 9.89674660e-13 * T4 - 1.13503610e+05 * invT) * + 0.0113630407528107; + // species 62: CF3 + result += + y[62] * + (+3.57287100e-01 + 1.07879025e-02 * T - 7.96732733e-06 * T2 + + 3.24027725e-09 * T3 - 5.60346300e-13 * T4 - 5.73912730e+04 * invT) * + 0.0144914495000541; + // species 66: CF3O + result += + y[66] * + (+3.87239800e-01 + 1.49477700e-02 * T - 1.14248320e-05 * T2 + + 4.79514250e-09 * T3 - 8.49918700e-13 * T4 - 8.03369020e+04 * invT) * + 0.0117639848900014; + // species 69: CFO + result += + y[69] * + (+1.94060800e+00 + 3.73545840e-03 * T - 2.07277720e-06 * T2 + + 6.57290875e-10 * T3 - 9.46443760e-14 * T4 - 2.17922550e+04 * invT) * + 0.0212727923671973; + } else { + // species 53: HF + result += + y[53] * + (+1.78129810e+00 + 5.19795400e-04 * T - 8.05785000e-08 * T2 + + 6.71039750e-12 * T3 - 2.19532740e-16 * T4 - 3.35041740e+04 * invT) * + 0.0499839972159217; + // species 59: CF4 + result += + y[59] * + (+8.80831530e+00 + 1.64134650e-03 * T - 4.46816133e-07 * T2 + + 6.09345725e-11 * T3 - 3.25723160e-15 * T4 - 1.16024990e+05 * invT) * + 0.0113630407528107; + // species 62: CF3 + result += + y[62] * + (+6.73167070e+00 + 1.13557320e-03 * T - 2.96832133e-07 * T2 + + 3.82345850e-11 * T3 - 1.90167516e-15 * T4 - 5.91456750e+04 * invT) * + 0.0144914495000541; + // species 66: CF3O + result += + y[66] * + (+8.82040840e+00 + 1.69457915e-03 * T - 4.82179633e-07 * T2 + + 6.92404250e-11 * T3 - 3.91160680e-15 * T4 - 8.25865820e+04 * invT) * + 0.0117639848900014; + // species 69: CFO + result += + y[69] * + (+4.14996370e+00 + 9.24692350e-04 * T - 2.46743957e-07 * T2 + + 3.31962475e-11 * T3 - 1.76611994e-15 * T4 - 2.24883720e+04 * invT) * + 0.0212727923671973; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 54: F + result += + y[54] * + (+1.90370760e+00 - 3.17648160e-04 * T + 8.82449567e-08 * T2 + + 1.92265765e-11 * T3 - 1.09050710e-14 * T4 + 8.67226920e+03 * invT) * + 0.0526360026903488; + } else { + // species 54: F + result += + y[54] * + (+1.65116610e+00 - 7.00648550e-05 * T + 1.73078810e-08 * T2 - + 2.21238612e-12 * T3 + 1.18056028e-16 * T4 + 8.75829010e+03 * invT) * + 0.0526360026903488; + } + + // species with midpoint at T=1150 kelvin + if (T < 1150) { + // species 55: F2 + result += + y[55] * + (+1.66955040e+00 + 2.64709230e-03 * T - 2.15696983e-06 * T2 + + 9.79583675e-10 * T3 - 1.87690270e-13 * T4 - 9.80801280e+02 * invT) * + 0.0263180013451744; + // species 61: CHF2 + result += + y[61] * + (+8.32763300e-01 + 6.70819000e-03 * T - 3.18109460e-06 * T2 + + 7.39824200e-10 * T3 - 5.58399840e-14 * T4 - 3.08570560e+04 * invT) * + 0.0196017680012705; + // species 67: CF2O + result += + y[67] * + (+1.76138600e-01 + 1.05434940e-02 * T - 7.97385700e-06 * T2 + + 3.49872825e-09 * T3 - 6.75210720e-13 * T4 - 7.79513030e+04 * invT) * + 0.0151499527951878; + // species 68: CHFO + result += + y[68] * + (+1.11849750e+00 + 5.38699400e-03 * T - 1.83860543e-06 * T2 + + 1.45379830e-10 * T3 + 4.34084180e-14 * T4 - 4.63567050e+04 * invT) * + 0.0208262163370573; + } else { + // species 55: F2 + result += + y[55] * + (+3.05774200e+00 + 3.00016880e-04 * T - 7.30726233e-08 * T2 + + 1.07876892e-11 * T3 - 6.25176840e-16 * T4 - 1.32438600e+03 * invT) * + 0.0263180013451744; + // species 61: CHF2 + result += + y[61] * + (+4.44828140e+00 + 2.20582700e-03 * T - 5.80628600e-07 * T2 + + 7.72998975e-11 * T3 - 4.03523760e-15 * T4 - 3.19609500e+04 * invT) * + 0.0196017680012705; + // species 67: CF2O + result += + y[67] * + (+5.79131030e+00 + 1.69152710e-03 * T - 4.76705767e-07 * T2 + + 6.78064300e-11 * T3 - 3.81047620e-15 * T4 - 7.94539770e+04 * invT) * + 0.0151499527951878; + // species 68: CHFO + result += + y[68] * + (+3.81925460e+00 + 2.52709115e-03 * T - 6.71403900e-07 * T2 + + 9.08977125e-11 * T3 - 4.89448140e-15 * T4 - 4.72630780e+04 * invT) * + 0.0208262163370573; + } + + // species with midpoint at T=1100 kelvin + if (T < 1100) { + // species 56: CH3F + result += + y[56] * + (+1.59623660e+00 + 1.82658470e-03 * T + 4.36774367e-06 * T2 - + 3.63324725e-09 * T3 + 8.96028540e-13 * T4 - 2.90068080e+04 * invT) * + 0.0293828975965344; + // species 57: CH2F2 + result += + y[57] * + (+7.39005400e-01 + 5.96896250e-03 * T - 8.97736367e-08 * T2 - + 1.37973382e-09 * T3 + 4.36270980e-13 * T4 - 5.54396840e+04 * invT) * + 0.0192219691449264; + // species 65: CF + result += + y[65] * + (+2.35383910e+00 + 1.04548515e-04 * T + 1.06924770e-06 * T2 - + 9.17188425e-10 * T3 + 2.39726220e-13 * T4 + 2.79077430e+04 * invT) * + 0.0322482827142312; + } else { + // species 56: CH3F + result += + y[56] * + (+1.64400090e+00 + 4.98625385e-03 * T - 1.32832417e-06 * T2 + + 1.81286905e-10 * T3 - 9.76879920e-15 * T4 - 2.94271460e+04 * invT) * + 0.0293828975965344; + // species 57: CH2F2 + result += + y[57] * + (+3.55849840e+00 + 4.15989395e-03 * T - 1.12385660e-06 * T2 + + 1.54699217e-10 * T3 - 8.39030860e-15 * T4 - 5.65062210e+04 * invT) * + 0.0192219691449264; + // species 65: CF + result += + y[65] * + (+2.66496780e+00 + 4.86840320e-04 * T - 1.36994120e-07 * T2 + + 2.00157188e-11 * T3 - 1.12996136e-15 * T4 + 2.77241770e+04 * invT) * + 0.0322482827142312; + } + + // species with midpoint at T=1300 kelvin + if (T < 1300) { + // species 58: CHF3 + result += + y[58] * + (-3.19241710e-01 + 1.19929550e-02 * T - 7.27786600e-06 * T2 + + 2.49506420e-09 * T3 - 3.70358020e-13 * T4 - 8.49894160e+04 * invT) * + 0.0142828149785382; + // species 60: CH2F + result += + y[60] * + (+1.11797450e+00 + 5.11963500e-03 * T - 2.20696307e-06 * T2 + + 5.94642575e-10 * T3 - 7.78671740e-14 * T4 - 4.95741860e+03 * invT) * + 0.0302797211911208; + // species 63: CHF + result += + y[63] * + (+2.34483880e+00 + 1.17730260e-03 * T + 6.46609767e-07 * T2 - + 6.63126425e-10 * T3 + 1.58233874e-13 * T4 + 1.85140140e+04 * invT) * + 0.0312330139614702; + // species 64: CF2 + result += + y[64] * + (+1.28591330e+00 + 5.38039300e-03 * T - 3.51273367e-06 * T2 + + 1.22470345e-09 * T3 - 1.77276856e-13 * T4 - 2.35211830e+04 * invT) * + 0.0199968779570337; + } else { + // species 58: CHF3 + result += + y[58] * + (+6.52416890e+00 + 2.61502360e-03 * T - 6.78667733e-07 * T2 + + 8.93238900e-11 * T3 - 4.61994540e-15 * T4 - 8.70225080e+04 * invT) * + 0.0142828149785382; + // species 60: CH2F + result += + y[60] * + (+3.06013010e+00 + 2.73321145e-03 * T - 7.03164633e-07 * T2 + + 9.36145275e-11 * T3 - 4.94800120e-15 * T4 - 5.59276780e+03 * invT) * + 0.0302797211911208; + // species 63: CHF + result += + y[63] * + (+3.48365700e+00 + 8.74817650e-04 * T - 1.68263417e-07 * T2 + + 2.72381625e-11 * T3 - 1.97579646e-15 * T4 + 1.79581230e+04 * invT) * + 0.0312330139614702; + // species 64: CF2 + result += + y[64] * + (+4.33120660e+00 + 9.88741900e-04 * T - 3.20082637e-07 * T2 + + 5.26759225e-11 * T3 - 3.19079540e-15 * T4 - 2.43713700e+04 * invT) * + 0.0199968779570337; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[72]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 72; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[72]; // temporary storage + amrex::Real x[72]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 72; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (2.016000 * YOW); + x[1] = y[1] / (1.008000 * YOW); + x[2] = y[2] / (15.999000 * YOW); + x[3] = y[3] / (31.998000 * YOW); + x[4] = y[4] / (17.007000 * YOW); + x[5] = y[5] / (18.015000 * YOW); + x[6] = y[6] / (33.006000 * YOW); + x[7] = y[7] / (34.014000 * YOW); + x[8] = y[8] / (12.011000 * YOW); + x[9] = y[9] / (13.019000 * YOW); + x[10] = y[10] / (14.027000 * YOW); + x[11] = y[11] / (14.027000 * YOW); + x[12] = y[12] / (15.035000 * YOW); + x[13] = y[13] / (16.043000 * YOW); + x[14] = y[14] / (28.010000 * YOW); + x[15] = y[15] / (44.009000 * YOW); + x[16] = y[16] / (29.018000 * YOW); + x[17] = y[17] / (30.026000 * YOW); + x[18] = y[18] / (31.034000 * YOW); + x[19] = y[19] / (31.034000 * YOW); + x[20] = y[20] / (32.042000 * YOW); + x[21] = y[21] / (25.030000 * YOW); + x[22] = y[22] / (26.038000 * YOW); + x[23] = y[23] / (27.046000 * YOW); + x[24] = y[24] / (28.054000 * YOW); + x[25] = y[25] / (29.062000 * YOW); + x[26] = y[26] / (30.070000 * YOW); + x[27] = y[27] / (41.029000 * YOW); + x[28] = y[28] / (42.037000 * YOW); + x[29] = y[29] / (42.037000 * YOW); + x[30] = y[30] / (14.007000 * YOW); + x[31] = y[31] / (15.015000 * YOW); + x[32] = y[32] / (16.023000 * YOW); + x[33] = y[33] / (17.031000 * YOW); + x[34] = y[34] / (29.022000 * YOW); + x[35] = y[35] / (30.006000 * YOW); + x[36] = y[36] / (46.005000 * YOW); + x[37] = y[37] / (44.013000 * YOW); + x[38] = y[38] / (31.014000 * YOW); + x[39] = y[39] / (26.018000 * YOW); + x[40] = y[40] / (27.026000 * YOW); + x[41] = y[41] / (28.034000 * YOW); + x[42] = y[42] / (41.033000 * YOW); + x[43] = y[43] / (43.025000 * YOW); + x[44] = y[44] / (43.025000 * YOW); + x[45] = y[45] / (43.025000 * YOW); + x[46] = y[46] / (42.017000 * YOW); + x[47] = y[47] / (28.014000 * YOW); + x[48] = y[48] / (39.950000 * YOW); + x[49] = y[49] / (43.089000 * YOW); + x[50] = y[50] / (44.097000 * YOW); + x[51] = y[51] / (43.045000 * YOW); + x[52] = y[52] / (44.053000 * YOW); + x[53] = y[53] / (20.006403 * YOW); + x[54] = y[54] / (18.998403 * YOW); + x[55] = y[55] / (37.996806 * YOW); + x[56] = y[56] / (34.033403 * YOW); + x[57] = y[57] / (52.023806 * YOW); + x[58] = y[58] / (70.014209 * YOW); + x[59] = y[59] / (88.004613 * YOW); + x[60] = y[60] / (33.025403 * YOW); + x[61] = y[61] / (51.015806 * YOW); + x[62] = y[62] / (69.006209 * YOW); + x[63] = y[63] / (32.017403 * YOW); + x[64] = y[64] / (50.007806 * YOW); + x[65] = y[65] / (31.009403 * YOW); + x[66] = y[66] / (85.005209 * YOW); + x[67] = y[67] / (66.006806 * YOW); + x[68] = y[68] / (48.016403 * YOW); + x[69] = y[69] / (47.008403 * YOW); + x[70] = y[70] / (43.089000 * YOW); + x[71] = y[71] / (43.089000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 72; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); + if (h < hmin) { + // Linear Extrapolation below tmin + CKCPBS(tmin, y, cp); + t = tmin - (hmin - h) / cp; + ierr = 1; + return; + } + if (h > hmax) { + // Linear Extrapolation above tmax + CKCPBS(tmax, y, cp); + t = tmax - (hmax - h) / cp; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + } + for (int i = 0; i < maxiter; ++i) { + CKHBMS(t1, y, h1); + CKCPBS(t1, y, cp); + dt = (h - h1) / cp; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// Compute P = rhoRT/W(x) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPX( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& P) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 2.016000; // H2 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 12.011000; // C + XW += x[9] * 13.019000; // CH + XW += x[10] * 14.027000; // CH2 + XW += x[11] * 14.027000; // CH2(S) + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 16.043000; // CH4 + XW += x[14] * 28.010000; // CO + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH2OH + XW += x[19] * 31.034000; // CH3O + XW += x[20] * 32.042000; // CH3OH + XW += x[21] * 25.030000; // C2H + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 27.046000; // C2H3 + XW += x[24] * 28.054000; // C2H4 + XW += x[25] * 29.062000; // C2H5 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 42.037000; // CH2CO + XW += x[29] * 42.037000; // HCCOH + XW += x[30] * 14.007000; // N + XW += x[31] * 15.015000; // NH + XW += x[32] * 16.023000; // NH2 + XW += x[33] * 17.031000; // NH3 + XW += x[34] * 29.022000; // NNH + XW += x[35] * 30.006000; // NO + XW += x[36] * 46.005000; // NO2 + XW += x[37] * 44.013000; // N2O + XW += x[38] * 31.014000; // HNO + XW += x[39] * 26.018000; // CN + XW += x[40] * 27.026000; // HCN + XW += x[41] * 28.034000; // H2CN + XW += x[42] * 41.033000; // HCNN + XW += x[43] * 43.025000; // HCNO + XW += x[44] * 43.025000; // HOCN + XW += x[45] * 43.025000; // HNCO + XW += x[46] * 42.017000; // NCO + XW += x[47] * 28.014000; // N2 + XW += x[48] * 39.950000; // AR + XW += x[49] * 43.089000; // C3H7 + XW += x[50] * 44.097000; // C3H8 + XW += x[51] * 43.045000; // CH2CHO + XW += x[52] * 44.053000; // CH3CHO + XW += x[53] * 20.006403; // HF + XW += x[54] * 18.998403; // F + XW += x[55] * 37.996806; // F2 + XW += x[56] * 34.033403; // CH3F + XW += x[57] * 52.023806; // CH2F2 + XW += x[58] * 70.014209; // CHF3 + XW += x[59] * 88.004613; // CF4 + XW += x[60] * 33.025403; // CH2F + XW += x[61] * 51.015806; // CHF2 + XW += x[62] * 69.006209; // CF3 + XW += x[63] * 32.017403; // CHF + XW += x[64] * 50.007806; // CF2 + XW += x[65] * 31.009403; // CF + XW += x[66] * 85.005209; // CF3O + XW += x[67] * 66.006806; // CF2O + XW += x[68] * 48.016403; // CHFO + XW += x[69] * 47.008403; // CFO + XW += x[70] * 43.089000; // iC3H7 + XW += x[71] * 43.089000; // nC3H7 + P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(y) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPY( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& P) +{ + amrex::Real YOW = 0; // for computing mean MW + + for (int i = 0; i < 72; i++) { + YOW += y[i] * imw(i); + } + P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(c) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPC( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& P) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 2.016000; // H2 + W += c[1] * 1.008000; // H + W += c[2] * 15.999000; // O + W += c[3] * 31.998000; // O2 + W += c[4] * 17.007000; // OH + W += c[5] * 18.015000; // H2O + W += c[6] * 33.006000; // HO2 + W += c[7] * 34.014000; // H2O2 + W += c[8] * 12.011000; // C + W += c[9] * 13.019000; // CH + W += c[10] * 14.027000; // CH2 + W += c[11] * 14.027000; // CH2(S) + W += c[12] * 15.035000; // CH3 + W += c[13] * 16.043000; // CH4 + W += c[14] * 28.010000; // CO + W += c[15] * 44.009000; // CO2 + W += c[16] * 29.018000; // HCO + W += c[17] * 30.026000; // CH2O + W += c[18] * 31.034000; // CH2OH + W += c[19] * 31.034000; // CH3O + W += c[20] * 32.042000; // CH3OH + W += c[21] * 25.030000; // C2H + W += c[22] * 26.038000; // C2H2 + W += c[23] * 27.046000; // C2H3 + W += c[24] * 28.054000; // C2H4 + W += c[25] * 29.062000; // C2H5 + W += c[26] * 30.070000; // C2H6 + W += c[27] * 41.029000; // HCCO + W += c[28] * 42.037000; // CH2CO + W += c[29] * 42.037000; // HCCOH + W += c[30] * 14.007000; // N + W += c[31] * 15.015000; // NH + W += c[32] * 16.023000; // NH2 + W += c[33] * 17.031000; // NH3 + W += c[34] * 29.022000; // NNH + W += c[35] * 30.006000; // NO + W += c[36] * 46.005000; // NO2 + W += c[37] * 44.013000; // N2O + W += c[38] * 31.014000; // HNO + W += c[39] * 26.018000; // CN + W += c[40] * 27.026000; // HCN + W += c[41] * 28.034000; // H2CN + W += c[42] * 41.033000; // HCNN + W += c[43] * 43.025000; // HCNO + W += c[44] * 43.025000; // HOCN + W += c[45] * 43.025000; // HNCO + W += c[46] * 42.017000; // NCO + W += c[47] * 28.014000; // N2 + W += c[48] * 39.950000; // AR + W += c[49] * 43.089000; // C3H7 + W += c[50] * 44.097000; // C3H8 + W += c[51] * 43.045000; // CH2CHO + W += c[52] * 44.053000; // CH3CHO + W += c[53] * 20.006403; // HF + W += c[54] * 18.998403; // F + W += c[55] * 37.996806; // F2 + W += c[56] * 34.033403; // CH3F + W += c[57] * 52.023806; // CH2F2 + W += c[58] * 70.014209; // CHF3 + W += c[59] * 88.004613; // CF4 + W += c[60] * 33.025403; // CH2F + W += c[61] * 51.015806; // CHF2 + W += c[62] * 69.006209; // CF3 + W += c[63] * 32.017403; // CHF + W += c[64] * 50.007806; // CF2 + W += c[65] * 31.009403; // CF + W += c[66] * 85.005209; // CF3O + W += c[67] * 66.006806; // CF2O + W += c[68] * 48.016403; // CHFO + W += c[69] * 47.008403; // CFO + W += c[70] * 43.089000; // iC3H7 + W += c[71] * 43.089000; // nC3H7 + + for (int id = 0; id < 72; ++id) { + sumC += c[id]; + } + P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W +} + +// Compute rho = PW(x)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOX( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& rho) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 2.016000; // H2 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 12.011000; // C + XW += x[9] * 13.019000; // CH + XW += x[10] * 14.027000; // CH2 + XW += x[11] * 14.027000; // CH2(S) + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 16.043000; // CH4 + XW += x[14] * 28.010000; // CO + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH2OH + XW += x[19] * 31.034000; // CH3O + XW += x[20] * 32.042000; // CH3OH + XW += x[21] * 25.030000; // C2H + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 27.046000; // C2H3 + XW += x[24] * 28.054000; // C2H4 + XW += x[25] * 29.062000; // C2H5 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 42.037000; // CH2CO + XW += x[29] * 42.037000; // HCCOH + XW += x[30] * 14.007000; // N + XW += x[31] * 15.015000; // NH + XW += x[32] * 16.023000; // NH2 + XW += x[33] * 17.031000; // NH3 + XW += x[34] * 29.022000; // NNH + XW += x[35] * 30.006000; // NO + XW += x[36] * 46.005000; // NO2 + XW += x[37] * 44.013000; // N2O + XW += x[38] * 31.014000; // HNO + XW += x[39] * 26.018000; // CN + XW += x[40] * 27.026000; // HCN + XW += x[41] * 28.034000; // H2CN + XW += x[42] * 41.033000; // HCNN + XW += x[43] * 43.025000; // HCNO + XW += x[44] * 43.025000; // HOCN + XW += x[45] * 43.025000; // HNCO + XW += x[46] * 42.017000; // NCO + XW += x[47] * 28.014000; // N2 + XW += x[48] * 39.950000; // AR + XW += x[49] * 43.089000; // C3H7 + XW += x[50] * 44.097000; // C3H8 + XW += x[51] * 43.045000; // CH2CHO + XW += x[52] * 44.053000; // CH3CHO + XW += x[53] * 20.006403; // HF + XW += x[54] * 18.998403; // F + XW += x[55] * 37.996806; // F2 + XW += x[56] * 34.033403; // CH3F + XW += x[57] * 52.023806; // CH2F2 + XW += x[58] * 70.014209; // CHF3 + XW += x[59] * 88.004613; // CF4 + XW += x[60] * 33.025403; // CH2F + XW += x[61] * 51.015806; // CHF2 + XW += x[62] * 69.006209; // CF3 + XW += x[63] * 32.017403; // CHF + XW += x[64] * 50.007806; // CF2 + XW += x[65] * 31.009403; // CF + XW += x[66] * 85.005209; // CF3O + XW += x[67] * 66.006806; // CF2O + XW += x[68] * 48.016403; // CHFO + XW += x[69] * 47.008403; // CFO + XW += x[70] * 43.089000; // iC3H7 + XW += x[71] * 43.089000; // nC3H7 + rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) +} + +// Compute rho = P*W(y)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOY( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& rho) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 72; i++) { + YOW += y[i] * imw(i); + } + + rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) +} + +// Compute rho = P*W(c)/(R*T) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOC( + const amrex::Real P, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& rho) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 2.016000; // H2 + W += c[1] * 1.008000; // H + W += c[2] * 15.999000; // O + W += c[3] * 31.998000; // O2 + W += c[4] * 17.007000; // OH + W += c[5] * 18.015000; // H2O + W += c[6] * 33.006000; // HO2 + W += c[7] * 34.014000; // H2O2 + W += c[8] * 12.011000; // C + W += c[9] * 13.019000; // CH + W += c[10] * 14.027000; // CH2 + W += c[11] * 14.027000; // CH2(S) + W += c[12] * 15.035000; // CH3 + W += c[13] * 16.043000; // CH4 + W += c[14] * 28.010000; // CO + W += c[15] * 44.009000; // CO2 + W += c[16] * 29.018000; // HCO + W += c[17] * 30.026000; // CH2O + W += c[18] * 31.034000; // CH2OH + W += c[19] * 31.034000; // CH3O + W += c[20] * 32.042000; // CH3OH + W += c[21] * 25.030000; // C2H + W += c[22] * 26.038000; // C2H2 + W += c[23] * 27.046000; // C2H3 + W += c[24] * 28.054000; // C2H4 + W += c[25] * 29.062000; // C2H5 + W += c[26] * 30.070000; // C2H6 + W += c[27] * 41.029000; // HCCO + W += c[28] * 42.037000; // CH2CO + W += c[29] * 42.037000; // HCCOH + W += c[30] * 14.007000; // N + W += c[31] * 15.015000; // NH + W += c[32] * 16.023000; // NH2 + W += c[33] * 17.031000; // NH3 + W += c[34] * 29.022000; // NNH + W += c[35] * 30.006000; // NO + W += c[36] * 46.005000; // NO2 + W += c[37] * 44.013000; // N2O + W += c[38] * 31.014000; // HNO + W += c[39] * 26.018000; // CN + W += c[40] * 27.026000; // HCN + W += c[41] * 28.034000; // H2CN + W += c[42] * 41.033000; // HCNN + W += c[43] * 43.025000; // HCNO + W += c[44] * 43.025000; // HOCN + W += c[45] * 43.025000; // HNCO + W += c[46] * 42.017000; // NCO + W += c[47] * 28.014000; // N2 + W += c[48] * 39.950000; // AR + W += c[49] * 43.089000; // C3H7 + W += c[50] * 44.097000; // C3H8 + W += c[51] * 43.045000; // CH2CHO + W += c[52] * 44.053000; // CH3CHO + W += c[53] * 20.006403; // HF + W += c[54] * 18.998403; // F + W += c[55] * 37.996806; // F2 + W += c[56] * 34.033403; // CH3F + W += c[57] * 52.023806; // CH2F2 + W += c[58] * 70.014209; // CHF3 + W += c[59] * 88.004613; // CF4 + W += c[60] * 33.025403; // CH2F + W += c[61] * 51.015806; // CHF2 + W += c[62] * 69.006209; // CF3 + W += c[63] * 32.017403; // CHF + W += c[64] * 50.007806; // CF2 + W += c[65] * 31.009403; // CF + W += c[66] * 85.005209; // CF3O + W += c[67] * 66.006806; // CF2O + W += c[68] * 48.016403; // CHFO + W += c[69] * 47.008403; // CFO + W += c[70] * 43.089000; // iC3H7 + W += c[71] * 43.089000; // nC3H7 + + for (int id = 0; id < 72; ++id) { + sumC += c[id]; + } + rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) +} + +// get molecular weight for all species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWT(amrex::Real wt[]) +{ + get_mw(wt); +} + +// given y[species]: mass fractions +// s mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWY(const amrex::Real y[], amrex::Real& wtm) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 72; i++) { + YOW += y[i] * imw(i); + } + + wtm = 1.0 / YOW; +} + +// given x[species]: mole fractions +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWX(const amrex::Real x[], amrex::Real& wtm) +{ + amrex::Real XW = 0; // see Eq 4 in CK Manual + XW += x[0] * 2.016000; // H2 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 12.011000; // C + XW += x[9] * 13.019000; // CH + XW += x[10] * 14.027000; // CH2 + XW += x[11] * 14.027000; // CH2(S) + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 16.043000; // CH4 + XW += x[14] * 28.010000; // CO + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH2OH + XW += x[19] * 31.034000; // CH3O + XW += x[20] * 32.042000; // CH3OH + XW += x[21] * 25.030000; // C2H + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 27.046000; // C2H3 + XW += x[24] * 28.054000; // C2H4 + XW += x[25] * 29.062000; // C2H5 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 42.037000; // CH2CO + XW += x[29] * 42.037000; // HCCOH + XW += x[30] * 14.007000; // N + XW += x[31] * 15.015000; // NH + XW += x[32] * 16.023000; // NH2 + XW += x[33] * 17.031000; // NH3 + XW += x[34] * 29.022000; // NNH + XW += x[35] * 30.006000; // NO + XW += x[36] * 46.005000; // NO2 + XW += x[37] * 44.013000; // N2O + XW += x[38] * 31.014000; // HNO + XW += x[39] * 26.018000; // CN + XW += x[40] * 27.026000; // HCN + XW += x[41] * 28.034000; // H2CN + XW += x[42] * 41.033000; // HCNN + XW += x[43] * 43.025000; // HCNO + XW += x[44] * 43.025000; // HOCN + XW += x[45] * 43.025000; // HNCO + XW += x[46] * 42.017000; // NCO + XW += x[47] * 28.014000; // N2 + XW += x[48] * 39.950000; // AR + XW += x[49] * 43.089000; // C3H7 + XW += x[50] * 44.097000; // C3H8 + XW += x[51] * 43.045000; // CH2CHO + XW += x[52] * 44.053000; // CH3CHO + XW += x[53] * 20.006403; // HF + XW += x[54] * 18.998403; // F + XW += x[55] * 37.996806; // F2 + XW += x[56] * 34.033403; // CH3F + XW += x[57] * 52.023806; // CH2F2 + XW += x[58] * 70.014209; // CHF3 + XW += x[59] * 88.004613; // CF4 + XW += x[60] * 33.025403; // CH2F + XW += x[61] * 51.015806; // CHF2 + XW += x[62] * 69.006209; // CF3 + XW += x[63] * 32.017403; // CHF + XW += x[64] * 50.007806; // CF2 + XW += x[65] * 31.009403; // CF + XW += x[66] * 85.005209; // CF3O + XW += x[67] * 66.006806; // CF2O + XW += x[68] * 48.016403; // CHFO + XW += x[69] * 47.008403; // CFO + XW += x[70] * 43.089000; // iC3H7 + XW += x[71] * 43.089000; // nC3H7 + wtm = XW; +} + +// given c[species]: molar concentration +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWC(const amrex::Real c[], amrex::Real& wtm) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 2.016000; // H2 + W += c[1] * 1.008000; // H + W += c[2] * 15.999000; // O + W += c[3] * 31.998000; // O2 + W += c[4] * 17.007000; // OH + W += c[5] * 18.015000; // H2O + W += c[6] * 33.006000; // HO2 + W += c[7] * 34.014000; // H2O2 + W += c[8] * 12.011000; // C + W += c[9] * 13.019000; // CH + W += c[10] * 14.027000; // CH2 + W += c[11] * 14.027000; // CH2(S) + W += c[12] * 15.035000; // CH3 + W += c[13] * 16.043000; // CH4 + W += c[14] * 28.010000; // CO + W += c[15] * 44.009000; // CO2 + W += c[16] * 29.018000; // HCO + W += c[17] * 30.026000; // CH2O + W += c[18] * 31.034000; // CH2OH + W += c[19] * 31.034000; // CH3O + W += c[20] * 32.042000; // CH3OH + W += c[21] * 25.030000; // C2H + W += c[22] * 26.038000; // C2H2 + W += c[23] * 27.046000; // C2H3 + W += c[24] * 28.054000; // C2H4 + W += c[25] * 29.062000; // C2H5 + W += c[26] * 30.070000; // C2H6 + W += c[27] * 41.029000; // HCCO + W += c[28] * 42.037000; // CH2CO + W += c[29] * 42.037000; // HCCOH + W += c[30] * 14.007000; // N + W += c[31] * 15.015000; // NH + W += c[32] * 16.023000; // NH2 + W += c[33] * 17.031000; // NH3 + W += c[34] * 29.022000; // NNH + W += c[35] * 30.006000; // NO + W += c[36] * 46.005000; // NO2 + W += c[37] * 44.013000; // N2O + W += c[38] * 31.014000; // HNO + W += c[39] * 26.018000; // CN + W += c[40] * 27.026000; // HCN + W += c[41] * 28.034000; // H2CN + W += c[42] * 41.033000; // HCNN + W += c[43] * 43.025000; // HCNO + W += c[44] * 43.025000; // HOCN + W += c[45] * 43.025000; // HNCO + W += c[46] * 42.017000; // NCO + W += c[47] * 28.014000; // N2 + W += c[48] * 39.950000; // AR + W += c[49] * 43.089000; // C3H7 + W += c[50] * 44.097000; // C3H8 + W += c[51] * 43.045000; // CH2CHO + W += c[52] * 44.053000; // CH3CHO + W += c[53] * 20.006403; // HF + W += c[54] * 18.998403; // F + W += c[55] * 37.996806; // F2 + W += c[56] * 34.033403; // CH3F + W += c[57] * 52.023806; // CH2F2 + W += c[58] * 70.014209; // CHF3 + W += c[59] * 88.004613; // CF4 + W += c[60] * 33.025403; // CH2F + W += c[61] * 51.015806; // CHF2 + W += c[62] * 69.006209; // CF3 + W += c[63] * 32.017403; // CHF + W += c[64] * 50.007806; // CF2 + W += c[65] * 31.009403; // CF + W += c[66] * 85.005209; // CF3O + W += c[67] * 66.006806; // CF2O + W += c[68] * 48.016403; // CHFO + W += c[69] * 47.008403; // CFO + W += c[70] * 43.089000; // iC3H7 + W += c[71] * 43.089000; // nC3H7 + + for (int id = 0; id < 72; ++id) { + sumC += c[id]; + } + // CK provides no guard against division by zero + wtm = W / sumC; +} + +// get Cp/R as a function of T +// for all species (Eq 19) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPOR(const amrex::Real T, amrex::Real cpor[]) +{ + cp_R(cpor, T); +} + +// get H/RT as a function of T +// for all species (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHORT(const amrex::Real T, amrex::Real hort[]) +{ + speciesEnthalpy(hort, T); +} + +// get S/R as a function of T +// for all species (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSOR(const amrex::Real T, amrex::Real sor[]) +{ + speciesEntropy(sor, T); +} + +// convert y[species] (mass fracs) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTX(const amrex::Real y[], amrex::Real x[]) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 72; i++) { + YOW += y[i] * imw(i); + } + + amrex::Real YOWINV = 1.0 / YOW; + + for (int i = 0; i < 72; i++) { + x[i] = y[i] * imw(i) * YOWINV; + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real c[]) +{ + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 72; i++) { + c[i] = y[i] * imw(i); + } + for (int i = 0; i < 72; i++) { + YOW += c[i]; + } + + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // Now compute conversion + + for (int i = 0; i < 72; i++) { + c[i] = PWORT * y[i] * imw(i); + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCR( + const amrex::Real rho, + amrex::Real /*T*/, + const amrex::Real y[], + amrex::Real c[]) +{ + + for (int i = 0; i < 72; i++) { + c[i] = rho * y[i] * imw(i); + } +} + +// convert x[species] (mole fracs) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTY(const amrex::Real x[], amrex::Real y[]) +{ + amrex::Real XW = 0; // See Eq 4, 9 in CK Manual + // Compute mean molecular wt first + XW += x[0] * 2.016000; // H2 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 12.011000; // C + XW += x[9] * 13.019000; // CH + XW += x[10] * 14.027000; // CH2 + XW += x[11] * 14.027000; // CH2(S) + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 16.043000; // CH4 + XW += x[14] * 28.010000; // CO + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH2OH + XW += x[19] * 31.034000; // CH3O + XW += x[20] * 32.042000; // CH3OH + XW += x[21] * 25.030000; // C2H + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 27.046000; // C2H3 + XW += x[24] * 28.054000; // C2H4 + XW += x[25] * 29.062000; // C2H5 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 42.037000; // CH2CO + XW += x[29] * 42.037000; // HCCOH + XW += x[30] * 14.007000; // N + XW += x[31] * 15.015000; // NH + XW += x[32] * 16.023000; // NH2 + XW += x[33] * 17.031000; // NH3 + XW += x[34] * 29.022000; // NNH + XW += x[35] * 30.006000; // NO + XW += x[36] * 46.005000; // NO2 + XW += x[37] * 44.013000; // N2O + XW += x[38] * 31.014000; // HNO + XW += x[39] * 26.018000; // CN + XW += x[40] * 27.026000; // HCN + XW += x[41] * 28.034000; // H2CN + XW += x[42] * 41.033000; // HCNN + XW += x[43] * 43.025000; // HCNO + XW += x[44] * 43.025000; // HOCN + XW += x[45] * 43.025000; // HNCO + XW += x[46] * 42.017000; // NCO + XW += x[47] * 28.014000; // N2 + XW += x[48] * 39.950000; // AR + XW += x[49] * 43.089000; // C3H7 + XW += x[50] * 44.097000; // C3H8 + XW += x[51] * 43.045000; // CH2CHO + XW += x[52] * 44.053000; // CH3CHO + XW += x[53] * 20.006403; // HF + XW += x[54] * 18.998403; // F + XW += x[55] * 37.996806; // F2 + XW += x[56] * 34.033403; // CH3F + XW += x[57] * 52.023806; // CH2F2 + XW += x[58] * 70.014209; // CHF3 + XW += x[59] * 88.004613; // CF4 + XW += x[60] * 33.025403; // CH2F + XW += x[61] * 51.015806; // CHF2 + XW += x[62] * 69.006209; // CF3 + XW += x[63] * 32.017403; // CHF + XW += x[64] * 50.007806; // CF2 + XW += x[65] * 31.009403; // CF + XW += x[66] * 85.005209; // CF3O + XW += x[67] * 66.006806; // CF2O + XW += x[68] * 48.016403; // CHFO + XW += x[69] * 47.008403; // CFO + XW += x[70] * 43.089000; // iC3H7 + XW += x[71] * 43.089000; // nC3H7 + // Now compute conversion + amrex::Real XWinv = 1.0 / XW; + y[0] = x[0] * 2.016000 * XWinv; + y[1] = x[1] * 1.008000 * XWinv; + y[2] = x[2] * 15.999000 * XWinv; + y[3] = x[3] * 31.998000 * XWinv; + y[4] = x[4] * 17.007000 * XWinv; + y[5] = x[5] * 18.015000 * XWinv; + y[6] = x[6] * 33.006000 * XWinv; + y[7] = x[7] * 34.014000 * XWinv; + y[8] = x[8] * 12.011000 * XWinv; + y[9] = x[9] * 13.019000 * XWinv; + y[10] = x[10] * 14.027000 * XWinv; + y[11] = x[11] * 14.027000 * XWinv; + y[12] = x[12] * 15.035000 * XWinv; + y[13] = x[13] * 16.043000 * XWinv; + y[14] = x[14] * 28.010000 * XWinv; + y[15] = x[15] * 44.009000 * XWinv; + y[16] = x[16] * 29.018000 * XWinv; + y[17] = x[17] * 30.026000 * XWinv; + y[18] = x[18] * 31.034000 * XWinv; + y[19] = x[19] * 31.034000 * XWinv; + y[20] = x[20] * 32.042000 * XWinv; + y[21] = x[21] * 25.030000 * XWinv; + y[22] = x[22] * 26.038000 * XWinv; + y[23] = x[23] * 27.046000 * XWinv; + y[24] = x[24] * 28.054000 * XWinv; + y[25] = x[25] * 29.062000 * XWinv; + y[26] = x[26] * 30.070000 * XWinv; + y[27] = x[27] * 41.029000 * XWinv; + y[28] = x[28] * 42.037000 * XWinv; + y[29] = x[29] * 42.037000 * XWinv; + y[30] = x[30] * 14.007000 * XWinv; + y[31] = x[31] * 15.015000 * XWinv; + y[32] = x[32] * 16.023000 * XWinv; + y[33] = x[33] * 17.031000 * XWinv; + y[34] = x[34] * 29.022000 * XWinv; + y[35] = x[35] * 30.006000 * XWinv; + y[36] = x[36] * 46.005000 * XWinv; + y[37] = x[37] * 44.013000 * XWinv; + y[38] = x[38] * 31.014000 * XWinv; + y[39] = x[39] * 26.018000 * XWinv; + y[40] = x[40] * 27.026000 * XWinv; + y[41] = x[41] * 28.034000 * XWinv; + y[42] = x[42] * 41.033000 * XWinv; + y[43] = x[43] * 43.025000 * XWinv; + y[44] = x[44] * 43.025000 * XWinv; + y[45] = x[45] * 43.025000 * XWinv; + y[46] = x[46] * 42.017000 * XWinv; + y[47] = x[47] * 28.014000 * XWinv; + y[48] = x[48] * 39.950000 * XWinv; + y[49] = x[49] * 43.089000 * XWinv; + y[50] = x[50] * 44.097000 * XWinv; + y[51] = x[51] * 43.045000 * XWinv; + y[52] = x[52] * 44.053000 * XWinv; + y[53] = x[53] * 20.006403 * XWinv; + y[54] = x[54] * 18.998403 * XWinv; + y[55] = x[55] * 37.996806 * XWinv; + y[56] = x[56] * 34.033403 * XWinv; + y[57] = x[57] * 52.023806 * XWinv; + y[58] = x[58] * 70.014209 * XWinv; + y[59] = x[59] * 88.004613 * XWinv; + y[60] = x[60] * 33.025403 * XWinv; + y[61] = x[61] * 51.015806 * XWinv; + y[62] = x[62] * 69.006209 * XWinv; + y[63] = x[63] * 32.017403 * XWinv; + y[64] = x[64] * 50.007806 * XWinv; + y[65] = x[65] * 31.009403 * XWinv; + y[66] = x[66] * 85.005209 * XWinv; + y[67] = x[67] * 66.006806 * XWinv; + y[68] = x[68] * 48.016403 * XWinv; + y[69] = x[69] * 47.008403 * XWinv; + y[70] = x[70] * 43.089000 * XWinv; + y[71] = x[71] * 43.089000 * XWinv; +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT + + // Compute conversion, see Eq 10 + for (int id = 0; id < 72; ++id) { + c[id] = x[id] * PORT; + } +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCR( + const amrex::Real rho, + const amrex::Real /*T*/, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 2.016000; // H2 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 12.011000; // C + XW += x[9] * 13.019000; // CH + XW += x[10] * 14.027000; // CH2 + XW += x[11] * 14.027000; // CH2(S) + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 16.043000; // CH4 + XW += x[14] * 28.010000; // CO + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH2OH + XW += x[19] * 31.034000; // CH3O + XW += x[20] * 32.042000; // CH3OH + XW += x[21] * 25.030000; // C2H + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 27.046000; // C2H3 + XW += x[24] * 28.054000; // C2H4 + XW += x[25] * 29.062000; // C2H5 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 42.037000; // CH2CO + XW += x[29] * 42.037000; // HCCOH + XW += x[30] * 14.007000; // N + XW += x[31] * 15.015000; // NH + XW += x[32] * 16.023000; // NH2 + XW += x[33] * 17.031000; // NH3 + XW += x[34] * 29.022000; // NNH + XW += x[35] * 30.006000; // NO + XW += x[36] * 46.005000; // NO2 + XW += x[37] * 44.013000; // N2O + XW += x[38] * 31.014000; // HNO + XW += x[39] * 26.018000; // CN + XW += x[40] * 27.026000; // HCN + XW += x[41] * 28.034000; // H2CN + XW += x[42] * 41.033000; // HCNN + XW += x[43] * 43.025000; // HCNO + XW += x[44] * 43.025000; // HOCN + XW += x[45] * 43.025000; // HNCO + XW += x[46] * 42.017000; // NCO + XW += x[47] * 28.014000; // N2 + XW += x[48] * 39.950000; // AR + XW += x[49] * 43.089000; // C3H7 + XW += x[50] * 44.097000; // C3H8 + XW += x[51] * 43.045000; // CH2CHO + XW += x[52] * 44.053000; // CH3CHO + XW += x[53] * 20.006403; // HF + XW += x[54] * 18.998403; // F + XW += x[55] * 37.996806; // F2 + XW += x[56] * 34.033403; // CH3F + XW += x[57] * 52.023806; // CH2F2 + XW += x[58] * 70.014209; // CHF3 + XW += x[59] * 88.004613; // CF4 + XW += x[60] * 33.025403; // CH2F + XW += x[61] * 51.015806; // CHF2 + XW += x[62] * 69.006209; // CF3 + XW += x[63] * 32.017403; // CHF + XW += x[64] * 50.007806; // CF2 + XW += x[65] * 31.009403; // CF + XW += x[66] * 85.005209; // CF3O + XW += x[67] * 66.006806; // CF2O + XW += x[68] * 48.016403; // CHFO + XW += x[69] * 47.008403; // CFO + XW += x[70] * 43.089000; // iC3H7 + XW += x[71] * 43.089000; // nC3H7 + ROW = rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 72; ++id) { + c[id] = x[id] * ROW; + } +} + +// convert c[species] (molar conc) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTX(const amrex::Real c[], amrex::Real x[]) +{ + amrex::Real sumC = 0; + + // compute sum of c + for (int id = 0; id < 72; ++id) { + sumC += c[id]; + } + + // See Eq 13 + amrex::Real sumCinv = 1.0 / sumC; + for (int id = 0; id < 72; ++id) { + x[id] = c[id] * sumCinv; + } +} + +// convert c[species] (molar conc) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTY(const amrex::Real c[], amrex::Real y[]) +{ + amrex::Real CW = 0; // See Eq 12 in CK Manual + // compute denominator in eq 12 first + CW += c[0] * 2.016000; // H2 + CW += c[1] * 1.008000; // H + CW += c[2] * 15.999000; // O + CW += c[3] * 31.998000; // O2 + CW += c[4] * 17.007000; // OH + CW += c[5] * 18.015000; // H2O + CW += c[6] * 33.006000; // HO2 + CW += c[7] * 34.014000; // H2O2 + CW += c[8] * 12.011000; // C + CW += c[9] * 13.019000; // CH + CW += c[10] * 14.027000; // CH2 + CW += c[11] * 14.027000; // CH2(S) + CW += c[12] * 15.035000; // CH3 + CW += c[13] * 16.043000; // CH4 + CW += c[14] * 28.010000; // CO + CW += c[15] * 44.009000; // CO2 + CW += c[16] * 29.018000; // HCO + CW += c[17] * 30.026000; // CH2O + CW += c[18] * 31.034000; // CH2OH + CW += c[19] * 31.034000; // CH3O + CW += c[20] * 32.042000; // CH3OH + CW += c[21] * 25.030000; // C2H + CW += c[22] * 26.038000; // C2H2 + CW += c[23] * 27.046000; // C2H3 + CW += c[24] * 28.054000; // C2H4 + CW += c[25] * 29.062000; // C2H5 + CW += c[26] * 30.070000; // C2H6 + CW += c[27] * 41.029000; // HCCO + CW += c[28] * 42.037000; // CH2CO + CW += c[29] * 42.037000; // HCCOH + CW += c[30] * 14.007000; // N + CW += c[31] * 15.015000; // NH + CW += c[32] * 16.023000; // NH2 + CW += c[33] * 17.031000; // NH3 + CW += c[34] * 29.022000; // NNH + CW += c[35] * 30.006000; // NO + CW += c[36] * 46.005000; // NO2 + CW += c[37] * 44.013000; // N2O + CW += c[38] * 31.014000; // HNO + CW += c[39] * 26.018000; // CN + CW += c[40] * 27.026000; // HCN + CW += c[41] * 28.034000; // H2CN + CW += c[42] * 41.033000; // HCNN + CW += c[43] * 43.025000; // HCNO + CW += c[44] * 43.025000; // HOCN + CW += c[45] * 43.025000; // HNCO + CW += c[46] * 42.017000; // NCO + CW += c[47] * 28.014000; // N2 + CW += c[48] * 39.950000; // AR + CW += c[49] * 43.089000; // C3H7 + CW += c[50] * 44.097000; // C3H8 + CW += c[51] * 43.045000; // CH2CHO + CW += c[52] * 44.053000; // CH3CHO + CW += c[53] * 20.006403; // HF + CW += c[54] * 18.998403; // F + CW += c[55] * 37.996806; // F2 + CW += c[56] * 34.033403; // CH3F + CW += c[57] * 52.023806; // CH2F2 + CW += c[58] * 70.014209; // CHF3 + CW += c[59] * 88.004613; // CF4 + CW += c[60] * 33.025403; // CH2F + CW += c[61] * 51.015806; // CHF2 + CW += c[62] * 69.006209; // CF3 + CW += c[63] * 32.017403; // CHF + CW += c[64] * 50.007806; // CF2 + CW += c[65] * 31.009403; // CF + CW += c[66] * 85.005209; // CF3O + CW += c[67] * 66.006806; // CF2O + CW += c[68] * 48.016403; // CHFO + CW += c[69] * 47.008403; // CFO + CW += c[70] * 43.089000; // iC3H7 + CW += c[71] * 43.089000; // nC3H7 + // Now compute conversion + amrex::Real CWinv = 1.0 / CW; + y[0] = c[0] * 2.016000 * CWinv; + y[1] = c[1] * 1.008000 * CWinv; + y[2] = c[2] * 15.999000 * CWinv; + y[3] = c[3] * 31.998000 * CWinv; + y[4] = c[4] * 17.007000 * CWinv; + y[5] = c[5] * 18.015000 * CWinv; + y[6] = c[6] * 33.006000 * CWinv; + y[7] = c[7] * 34.014000 * CWinv; + y[8] = c[8] * 12.011000 * CWinv; + y[9] = c[9] * 13.019000 * CWinv; + y[10] = c[10] * 14.027000 * CWinv; + y[11] = c[11] * 14.027000 * CWinv; + y[12] = c[12] * 15.035000 * CWinv; + y[13] = c[13] * 16.043000 * CWinv; + y[14] = c[14] * 28.010000 * CWinv; + y[15] = c[15] * 44.009000 * CWinv; + y[16] = c[16] * 29.018000 * CWinv; + y[17] = c[17] * 30.026000 * CWinv; + y[18] = c[18] * 31.034000 * CWinv; + y[19] = c[19] * 31.034000 * CWinv; + y[20] = c[20] * 32.042000 * CWinv; + y[21] = c[21] * 25.030000 * CWinv; + y[22] = c[22] * 26.038000 * CWinv; + y[23] = c[23] * 27.046000 * CWinv; + y[24] = c[24] * 28.054000 * CWinv; + y[25] = c[25] * 29.062000 * CWinv; + y[26] = c[26] * 30.070000 * CWinv; + y[27] = c[27] * 41.029000 * CWinv; + y[28] = c[28] * 42.037000 * CWinv; + y[29] = c[29] * 42.037000 * CWinv; + y[30] = c[30] * 14.007000 * CWinv; + y[31] = c[31] * 15.015000 * CWinv; + y[32] = c[32] * 16.023000 * CWinv; + y[33] = c[33] * 17.031000 * CWinv; + y[34] = c[34] * 29.022000 * CWinv; + y[35] = c[35] * 30.006000 * CWinv; + y[36] = c[36] * 46.005000 * CWinv; + y[37] = c[37] * 44.013000 * CWinv; + y[38] = c[38] * 31.014000 * CWinv; + y[39] = c[39] * 26.018000 * CWinv; + y[40] = c[40] * 27.026000 * CWinv; + y[41] = c[41] * 28.034000 * CWinv; + y[42] = c[42] * 41.033000 * CWinv; + y[43] = c[43] * 43.025000 * CWinv; + y[44] = c[44] * 43.025000 * CWinv; + y[45] = c[45] * 43.025000 * CWinv; + y[46] = c[46] * 42.017000 * CWinv; + y[47] = c[47] * 28.014000 * CWinv; + y[48] = c[48] * 39.950000 * CWinv; + y[49] = c[49] * 43.089000 * CWinv; + y[50] = c[50] * 44.097000 * CWinv; + y[51] = c[51] * 43.045000 * CWinv; + y[52] = c[52] * 44.053000 * CWinv; + y[53] = c[53] * 20.006403 * CWinv; + y[54] = c[54] * 18.998403 * CWinv; + y[55] = c[55] * 37.996806 * CWinv; + y[56] = c[56] * 34.033403 * CWinv; + y[57] = c[57] * 52.023806 * CWinv; + y[58] = c[58] * 70.014209 * CWinv; + y[59] = c[59] * 88.004613 * CWinv; + y[60] = c[60] * 33.025403 * CWinv; + y[61] = c[61] * 51.015806 * CWinv; + y[62] = c[62] * 69.006209 * CWinv; + y[63] = c[63] * 32.017403 * CWinv; + y[64] = c[64] * 50.007806 * CWinv; + y[65] = c[65] * 31.009403 * CWinv; + y[66] = c[66] * 85.005209 * CWinv; + y[67] = c[67] * 66.006806 * CWinv; + y[68] = c[68] * 48.016403 * CWinv; + y[69] = c[69] * 47.008403 * CWinv; + y[70] = c[70] * 43.089000 * CWinv; + y[71] = c[71] * 43.089000 * CWinv; +} + +// get specific heat at constant volume as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVML(const amrex::Real T, amrex::Real cvml[]) +{ + cv_R(cvml, T); + + // convert to chemkin units + for (int id = 0; id < 72; ++id) { + cvml[id] *= 8.31446261815324e+07; + } +} + +// get specific heat at constant pressure as a +// function of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPML(const amrex::Real T, amrex::Real cpml[]) +{ + cp_R(cpml, T); + + // convert to chemkin units + for (int id = 0; id < 72; ++id) { + cpml[id] *= 8.31446261815324e+07; + } +} + +// get internal energy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUML(const amrex::Real T, amrex::Real uml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); + + // convert to chemkin units + for (int id = 0; id < 72; ++id) { + uml[id] *= RT; + } +} + +// get enthalpy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHML(const amrex::Real T, amrex::Real hml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesEnthalpy(hml, T); + + // convert to chemkin units + for (int id = 0; id < 72; ++id) { + hml[id] *= RT; + } +} + +// Returns the standard-state entropies in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSML(const amrex::Real T, amrex::Real sml[]) +{ + speciesEntropy(sml, T); + + // convert to chemkin units + for (int id = 0; id < 72; ++id) { + sml[id] *= 8.31446261815324e+07; + } +} + +// Returns the specific heats at constant volume +// in mass units (Eq. 29) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVMS(const amrex::Real T, amrex::Real cvms[]) +{ + cv_R(cvms, T); + // multiply by R/molecularweight + cvms[0] *= 4.124237409798234e+07; // H2 + cvms[1] *= 8.248474819596468e+07; // H + cvms[2] *= 5.196863940342046e+06; // O + cvms[3] *= 2.598431970171023e+06; // O2 + cvms[4] *= 4.888847308845322e+06; // OH + cvms[5] *= 4.615299815794193e+06; // H2O + cvms[6] *= 2.519076112874398e+06; // HO2 + cvms[7] *= 2.444423654422661e+06; // H2O2 + cvms[8] *= 6.922373339566431e+06; // C + cvms[9] *= 6.386406496776436e+06; // CH + cvms[10] *= 5.927470320206203e+06; // CH2 + cvms[11] *= 5.927470320206203e+06; // CH2(S) + cvms[12] *= 5.530071578419182e+06; // CH3 + cvms[13] *= 5.182610869633635e+06; // CH4 + cvms[14] *= 2.968390795484913e+06; // CO + cvms[15] *= 1.889264154639560e+06; // CO2 + cvms[16] *= 2.865277627042952e+06; // HCO + cvms[17] *= 2.769087663409458e+06; // CH2O + cvms[18] *= 2.679146297013998e+06; // CH2OH + cvms[19] *= 2.679146297013998e+06; // CH3O + cvms[20] *= 2.594863809423020e+06; // CH3OH + cvms[21] *= 3.321798888594982e+06; // C2H + cvms[22] *= 3.193203248388218e+06; // C2H2 + cvms[23] *= 3.074193085170909e+06; // C2H3 + cvms[24] *= 2.963735160103101e+06; // C2H4 + cvms[25] *= 2.860939583701480e+06; // C2H5 + cvms[26] *= 2.765035789209591e+06; // C2H6 + cvms[27] *= 2.026484344769124e+06; // HCCO + cvms[28] *= 1.977891528451897e+06; // CH2CO + cvms[29] *= 1.977891528451897e+06; // HCCOH + cvms[30] *= 5.935933903157878e+06; // N + cvms[31] *= 5.537437641127699e+06; // NH + cvms[32] *= 5.189079834084279e+06; // NH2 + cvms[33] *= 4.881957969674852e+06; // NH3 + cvms[34] *= 2.864882715923520e+06; // NNH + cvms[35] *= 2.770933352713870e+06; // NO + cvms[36] *= 1.807295428356318e+06; // NO2 + cvms[37] *= 1.889092454082485e+06; // N2O + cvms[38] *= 2.680873998243773e+06; // HNO + cvms[39] *= 3.195657859233315e+06; // CN + cvms[40] *= 3.076468074503530e+06; // HCN + cvms[41] *= 2.965849546319912e+06; // H2CN + cvms[42] *= 2.026286797980464e+06; // HCNN + cvms[43] *= 1.932472427229109e+06; // HCNO + cvms[44] *= 1.932472427229109e+06; // HOCN + cvms[45] *= 1.932472427229109e+06; // HNCO + cvms[46] *= 1.978833000488669e+06; // NCO + cvms[47] *= 2.967966951578939e+06; // N2 + cvms[48] *= 2.081217176008320e+06; // AR + cvms[49] *= 1.929602130045543e+06; // C3H7 + cvms[50] *= 1.885493937944359e+06; // C3H8 + cvms[51] *= 1.931574542491170e+06; // CH2CHO + cvms[52] *= 1.887377163451579e+06; // CH3CHO + cvms[53] *= 4.155900763576570e+06; // HF + cvms[54] *= 4.376400767379189e+06; // F + cvms[55] *= 2.188200383689594e+06; // F2 + cvms[56] *= 2.443030036794102e+06; // CH3F + cvms[57] *= 1.598203439027858e+06; // CH2F2 + cvms[58] *= 1.187539312210550e+06; // CHF3 + cvms[59] *= 9.447757756779679e+05; // CF4 + cvms[60] *= 2.517596099316766e+06; // CH2F + cvms[61] *= 1.629781672962759e+06; // CHF2 + cvms[62] *= 1.204886151510556e+06; // CF3 + cvms[63] *= 2.596857270349024e+06; // CHF + cvms[64] *= 1.662632942535293e+06; // CF2 + cvms[65] *= 2.681271411271128e+06; // CF + cvms[66] *= 9.781121260843624e+05; // CF3O + cvms[67] *= 1.259637161823747e+06; // CF2O + cvms[68] *= 1.731587972120351e+06; // CHFO + cvms[69] *= 1.768718369207976e+06; // CFO + cvms[70] *= 1.929602130045543e+06; // iC3H7 + cvms[71] *= 1.929602130045543e+06; // nC3H7 +} + +// Returns the specific heats at constant pressure +// in mass units (Eq. 26) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPMS(const amrex::Real T, amrex::Real cpms[]) +{ + cp_R(cpms, T); + // multiply by R/molecularweight + cpms[0] *= 4.124237409798234e+07; // H2 + cpms[1] *= 8.248474819596468e+07; // H + cpms[2] *= 5.196863940342046e+06; // O + cpms[3] *= 2.598431970171023e+06; // O2 + cpms[4] *= 4.888847308845322e+06; // OH + cpms[5] *= 4.615299815794193e+06; // H2O + cpms[6] *= 2.519076112874398e+06; // HO2 + cpms[7] *= 2.444423654422661e+06; // H2O2 + cpms[8] *= 6.922373339566431e+06; // C + cpms[9] *= 6.386406496776436e+06; // CH + cpms[10] *= 5.927470320206203e+06; // CH2 + cpms[11] *= 5.927470320206203e+06; // CH2(S) + cpms[12] *= 5.530071578419182e+06; // CH3 + cpms[13] *= 5.182610869633635e+06; // CH4 + cpms[14] *= 2.968390795484913e+06; // CO + cpms[15] *= 1.889264154639560e+06; // CO2 + cpms[16] *= 2.865277627042952e+06; // HCO + cpms[17] *= 2.769087663409458e+06; // CH2O + cpms[18] *= 2.679146297013998e+06; // CH2OH + cpms[19] *= 2.679146297013998e+06; // CH3O + cpms[20] *= 2.594863809423020e+06; // CH3OH + cpms[21] *= 3.321798888594982e+06; // C2H + cpms[22] *= 3.193203248388218e+06; // C2H2 + cpms[23] *= 3.074193085170909e+06; // C2H3 + cpms[24] *= 2.963735160103101e+06; // C2H4 + cpms[25] *= 2.860939583701480e+06; // C2H5 + cpms[26] *= 2.765035789209591e+06; // C2H6 + cpms[27] *= 2.026484344769124e+06; // HCCO + cpms[28] *= 1.977891528451897e+06; // CH2CO + cpms[29] *= 1.977891528451897e+06; // HCCOH + cpms[30] *= 5.935933903157878e+06; // N + cpms[31] *= 5.537437641127699e+06; // NH + cpms[32] *= 5.189079834084279e+06; // NH2 + cpms[33] *= 4.881957969674852e+06; // NH3 + cpms[34] *= 2.864882715923520e+06; // NNH + cpms[35] *= 2.770933352713870e+06; // NO + cpms[36] *= 1.807295428356318e+06; // NO2 + cpms[37] *= 1.889092454082485e+06; // N2O + cpms[38] *= 2.680873998243773e+06; // HNO + cpms[39] *= 3.195657859233315e+06; // CN + cpms[40] *= 3.076468074503530e+06; // HCN + cpms[41] *= 2.965849546319912e+06; // H2CN + cpms[42] *= 2.026286797980464e+06; // HCNN + cpms[43] *= 1.932472427229109e+06; // HCNO + cpms[44] *= 1.932472427229109e+06; // HOCN + cpms[45] *= 1.932472427229109e+06; // HNCO + cpms[46] *= 1.978833000488669e+06; // NCO + cpms[47] *= 2.967966951578939e+06; // N2 + cpms[48] *= 2.081217176008320e+06; // AR + cpms[49] *= 1.929602130045543e+06; // C3H7 + cpms[50] *= 1.885493937944359e+06; // C3H8 + cpms[51] *= 1.931574542491170e+06; // CH2CHO + cpms[52] *= 1.887377163451579e+06; // CH3CHO + cpms[53] *= 4.155900763576570e+06; // HF + cpms[54] *= 4.376400767379189e+06; // F + cpms[55] *= 2.188200383689594e+06; // F2 + cpms[56] *= 2.443030036794102e+06; // CH3F + cpms[57] *= 1.598203439027858e+06; // CH2F2 + cpms[58] *= 1.187539312210550e+06; // CHF3 + cpms[59] *= 9.447757756779679e+05; // CF4 + cpms[60] *= 2.517596099316766e+06; // CH2F + cpms[61] *= 1.629781672962759e+06; // CHF2 + cpms[62] *= 1.204886151510556e+06; // CF3 + cpms[63] *= 2.596857270349024e+06; // CHF + cpms[64] *= 1.662632942535293e+06; // CF2 + cpms[65] *= 2.681271411271128e+06; // CF + cpms[66] *= 9.781121260843624e+05; // CF3O + cpms[67] *= 1.259637161823747e+06; // CF2O + cpms[68] *= 1.731587972120351e+06; // CHFO + cpms[69] *= 1.768718369207976e+06; // CFO + cpms[70] *= 1.929602130045543e+06; // iC3H7 + cpms[71] *= 1.929602130045543e+06; // nC3H7 +} + +// Returns internal energy in mass units (Eq 30.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUMS(const amrex::Real T, amrex::Real ums[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesInternalEnergy(ums, T); + + for (int i = 0; i < 72; i++) { + ums[i] *= RT * imw(i); + } +} + +// Returns enthalpy in mass units (Eq 27.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHMS(const amrex::Real T, amrex::Real hms[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesEnthalpy(hms, T); + + for (int i = 0; i < 72; i++) { + hms[i] *= RT * imw(i); + } +} + +// Returns the entropies in mass units (Eq 28.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSMS(const amrex::Real T, amrex::Real sms[]) +{ + speciesEntropy(sms, T); + // multiply by R/molecularweight + sms[0] *= 4.124237409798234e+07; // H2 + sms[1] *= 8.248474819596468e+07; // H + sms[2] *= 5.196863940342046e+06; // O + sms[3] *= 2.598431970171023e+06; // O2 + sms[4] *= 4.888847308845322e+06; // OH + sms[5] *= 4.615299815794193e+06; // H2O + sms[6] *= 2.519076112874398e+06; // HO2 + sms[7] *= 2.444423654422661e+06; // H2O2 + sms[8] *= 6.922373339566431e+06; // C + sms[9] *= 6.386406496776436e+06; // CH + sms[10] *= 5.927470320206203e+06; // CH2 + sms[11] *= 5.927470320206203e+06; // CH2(S) + sms[12] *= 5.530071578419182e+06; // CH3 + sms[13] *= 5.182610869633635e+06; // CH4 + sms[14] *= 2.968390795484913e+06; // CO + sms[15] *= 1.889264154639560e+06; // CO2 + sms[16] *= 2.865277627042952e+06; // HCO + sms[17] *= 2.769087663409458e+06; // CH2O + sms[18] *= 2.679146297013998e+06; // CH2OH + sms[19] *= 2.679146297013998e+06; // CH3O + sms[20] *= 2.594863809423020e+06; // CH3OH + sms[21] *= 3.321798888594982e+06; // C2H + sms[22] *= 3.193203248388218e+06; // C2H2 + sms[23] *= 3.074193085170909e+06; // C2H3 + sms[24] *= 2.963735160103101e+06; // C2H4 + sms[25] *= 2.860939583701480e+06; // C2H5 + sms[26] *= 2.765035789209591e+06; // C2H6 + sms[27] *= 2.026484344769124e+06; // HCCO + sms[28] *= 1.977891528451897e+06; // CH2CO + sms[29] *= 1.977891528451897e+06; // HCCOH + sms[30] *= 5.935933903157878e+06; // N + sms[31] *= 5.537437641127699e+06; // NH + sms[32] *= 5.189079834084279e+06; // NH2 + sms[33] *= 4.881957969674852e+06; // NH3 + sms[34] *= 2.864882715923520e+06; // NNH + sms[35] *= 2.770933352713870e+06; // NO + sms[36] *= 1.807295428356318e+06; // NO2 + sms[37] *= 1.889092454082485e+06; // N2O + sms[38] *= 2.680873998243773e+06; // HNO + sms[39] *= 3.195657859233315e+06; // CN + sms[40] *= 3.076468074503530e+06; // HCN + sms[41] *= 2.965849546319912e+06; // H2CN + sms[42] *= 2.026286797980464e+06; // HCNN + sms[43] *= 1.932472427229109e+06; // HCNO + sms[44] *= 1.932472427229109e+06; // HOCN + sms[45] *= 1.932472427229109e+06; // HNCO + sms[46] *= 1.978833000488669e+06; // NCO + sms[47] *= 2.967966951578939e+06; // N2 + sms[48] *= 2.081217176008320e+06; // AR + sms[49] *= 1.929602130045543e+06; // C3H7 + sms[50] *= 1.885493937944359e+06; // C3H8 + sms[51] *= 1.931574542491170e+06; // CH2CHO + sms[52] *= 1.887377163451579e+06; // CH3CHO + sms[53] *= 4.155900763576570e+06; // HF + sms[54] *= 4.376400767379189e+06; // F + sms[55] *= 2.188200383689594e+06; // F2 + sms[56] *= 2.443030036794102e+06; // CH3F + sms[57] *= 1.598203439027858e+06; // CH2F2 + sms[58] *= 1.187539312210550e+06; // CHF3 + sms[59] *= 9.447757756779679e+05; // CF4 + sms[60] *= 2.517596099316766e+06; // CH2F + sms[61] *= 1.629781672962759e+06; // CHF2 + sms[62] *= 1.204886151510556e+06; // CF3 + sms[63] *= 2.596857270349024e+06; // CHF + sms[64] *= 1.662632942535293e+06; // CF2 + sms[65] *= 2.681271411271128e+06; // CF + sms[66] *= 9.781121260843624e+05; // CF3O + sms[67] *= 1.259637161823747e+06; // CF2O + sms[68] *= 1.731587972120351e+06; // CHFO + sms[69] *= 1.768718369207976e+06; // CFO + sms[70] *= 1.929602130045543e+06; // iC3H7 + sms[71] *= 1.929602130045543e+06; // nC3H7 +} + +// GPU version of productionRate: no more use of thermo namespace vectors +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +comp_qfqr( + amrex::Real* qf, + amrex::Real* qr, + const amrex::Real* sc, + const amrex::Real* /*sc_qss*/, + const amrex::Real T, + const amrex::Real invT, + const amrex::Real logT) +{ + + // reaction 49: CH2 + H (+M) <=> CH3 (+M) + qf[0] = sc[1] * sc[10]; + qr[0] = sc[12]; + + // reaction 51: CH3 + H (+M) <=> CH4 (+M) + qf[1] = sc[1] * sc[12]; + qr[1] = sc[13]; + + // reaction 53: H + HCO (+M) <=> CH2O (+M) + qf[2] = sc[1] * sc[16]; + qr[2] = sc[17]; + + // reaction 55: CH2O + H (+M) <=> CH2OH (+M) + qf[3] = sc[1] * sc[17]; + qr[3] = sc[18]; + + // reaction 56: CH2O + H (+M) <=> CH3O (+M) + qf[4] = sc[1] * sc[17]; + qr[4] = sc[19]; + + // reaction 58: CH2OH + H (+M) <=> CH3OH (+M) + qf[5] = sc[1] * sc[18]; + qr[5] = sc[20]; + + // reaction 62: CH3O + H (+M) <=> CH3OH (+M) + qf[6] = sc[1] * sc[19]; + qr[6] = sc[20]; + + // reaction 69: C2H + H (+M) <=> C2H2 (+M) + qf[7] = sc[1] * sc[21]; + qr[7] = sc[22]; + + // reaction 70: C2H2 + H (+M) <=> C2H3 (+M) + qf[8] = sc[1] * sc[22]; + qr[8] = sc[23]; + + // reaction 71: C2H3 + H (+M) <=> C2H4 (+M) + qf[9] = sc[1] * sc[23]; + qr[9] = sc[24]; + + // reaction 73: C2H4 + H (+M) <=> C2H5 (+M) + qf[10] = sc[1] * sc[24]; + qr[10] = sc[25]; + + // reaction 75: C2H5 + H (+M) <=> C2H6 (+M) + qf[11] = sc[1] * sc[25]; + qr[11] = sc[26]; + + // reaction 82: CO + H2 (+M) <=> CH2O (+M) + qf[12] = sc[0] * sc[14]; + qr[12] = sc[17]; + + // reaction 84: 2 OH (+M) <=> H2O2 (+M) + qf[13] = (sc[4] * sc[4]); + qr[13] = sc[7]; + + // reaction 94: CH3 + OH (+M) <=> CH3OH (+M) + qf[14] = sc[4] * sc[12]; + qr[14] = sc[20]; + + // reaction 130: CH + CO (+M) <=> HCCO (+M) + qf[15] = sc[9] * sc[14]; + qr[15] = sc[27]; + + // reaction 139: CH2 + CO (+M) <=> CH2CO (+M) + qf[16] = sc[10] * sc[14]; + qr[16] = sc[28]; + + // reaction 146: CH2(S) + H2O (+M) <=> CH3OH (+M) + qf[17] = sc[5] * sc[11]; + qr[17] = sc[20]; + + // reaction 157: 2 CH3 (+M) <=> C2H6 (+M) + qf[18] = (sc[12] * sc[12]); + qr[18] = sc[26]; + + // reaction 173: C2H4 (+M) <=> C2H2 + H2 (+M) + qf[19] = sc[24]; + qr[19] = sc[0] * sc[22]; + + // reaction 240: CH + N2 (+M) <=> HCNN (+M) + qf[20] = sc[9] * sc[47]; + qr[20] = sc[42]; + + // reaction 288: CH + H2 (+M) <=> CH3 (+M) + qf[21] = sc[0] * sc[9]; + qr[21] = sc[12]; + + // reaction 303: CH2CO + H (+M) <=> CH2CHO (+M) + qf[22] = sc[1] * sc[28]; + qr[22] = sc[51]; + + // reaction 311: C2H5 + CH3 (+M) <=> C3H8 (+M) + qf[23] = sc[12] * sc[25]; + qr[23] = sc[50]; + + // reaction 317: C2H4 + CH3 (+M) <=> C3H7 (+M) + qf[24] = sc[12] * sc[24]; + qr[24] = sc[49]; + + // reaction 319: C3H7 + H (+M) <=> C3H8 (+M) + qf[25] = sc[1] * sc[49]; + qr[25] = sc[50]; + + // reaction 11: CO + O (+M) <=> CO2 (+M) + qf[26] = sc[2] * sc[14]; + qr[26] = sc[15]; + + // reaction 184: N2O (+M) <=> N2 + O (+M) + qf[27] = sc[37]; + qr[27] = sc[2] * sc[47]; + + // reaction 236: H + HCN (+M) <=> H2CN (+M) + qf[28] = sc[1] * sc[40]; + qr[28] = sc[41]; + + // reaction 346: CH3F (+M) <=> CH2(S) + HF (+M) + qf[29] = sc[56]; + qr[29] = sc[11] * sc[53]; + + // reaction 433: CF2 (+M) <=> CF + F (+M) + qf[30] = sc[64]; + qr[30] = sc[54] * sc[65]; + + // reaction 498: CF3 (+M) <=> CF2 + F (+M) + qf[31] = sc[62]; + qr[31] = sc[54] * sc[64]; + + // reaction 0: 2 O + M <=> O2 + M + qf[32] = (sc[2] * sc[2]); + qr[32] = sc[3]; + + // reaction 1: H + O + M <=> OH + M + qf[33] = sc[1] * sc[2]; + qr[33] = sc[4]; + + // reaction 32: H + O2 + M <=> HO2 + M + qf[34] = sc[1] * sc[3]; + qr[34] = sc[6]; + + // reaction 33: H + O2 + O2 <=> HO2 + O2 + qf[35] = sc[1] * (sc[3] * sc[3]); + qr[35] = sc[3] * sc[6]; + + // reaction 34: H + O2 + H2O <=> HO2 + H2O + qf[36] = sc[1] * sc[3] * sc[5]; + qr[36] = sc[5] * sc[6]; + + // reaction 35: H + O2 + N2 <=> HO2 + N2 + qf[37] = sc[1] * sc[3] * sc[47]; + qr[37] = sc[6] * sc[47]; + + // reaction 36: H + O2 + AR <=> HO2 + AR + qf[38] = sc[1] * sc[3] * sc[48]; + qr[38] = sc[6] * sc[48]; + + // reaction 38: 2 H + M <=> H2 + M + qf[39] = (sc[1] * sc[1]); + qr[39] = sc[0]; + + // reaction 39: 2 H + H2 <=> H2 + H2 + qf[40] = sc[0] * (sc[1] * sc[1]); + qr[40] = (sc[0] * sc[0]); + + // reaction 40: 2 H + H2O <=> H2 + H2O + qf[41] = (sc[1] * sc[1]) * sc[5]; + qr[41] = sc[0] * sc[5]; + + // reaction 41: 2 H + CO2 <=> H2 + CO2 + qf[42] = (sc[1] * sc[1]) * sc[15]; + qr[42] = sc[0] * sc[15]; + + // reaction 42: H + OH + M <=> H2O + M + qf[43] = sc[1] * sc[4]; + qr[43] = sc[5]; + + // reaction 165: HCO + H2O <=> CO + H + H2O + qf[44] = sc[5] * sc[16]; + qr[44] = sc[1] * sc[5] * sc[14]; + + // reaction 166: HCO + M <=> CO + H + M + qf[45] = sc[16]; + qr[45] = sc[1] * sc[14]; + + // reaction 186: NO + O + M <=> NO2 + M + qf[46] = sc[2] * sc[35]; + qr[46] = sc[36]; + + // reaction 204: NNH + M <=> H + N2 + M + qf[47] = sc[34]; + qr[47] = sc[1] * sc[47]; + + // reaction 211: H + NO + M <=> HNO + M + qf[48] = sc[1] * sc[35]; + qr[48] = sc[38]; + + // reaction 226: NCO + M <=> CO + N + M + qf[49] = sc[46]; + qr[49] = sc[14] * sc[30]; + + // reaction 229: HCN + M <=> CN + H + M + qf[50] = sc[40]; + qr[50] = sc[1] * sc[39]; + + // reaction 268: HNCO + M <=> CO + NH + M + qf[51] = sc[45]; + qr[51] = sc[14] * sc[31]; + + // reaction 302: CH3CHO + CH3 => CH4 + CO + CH3 + qf[52] = sc[12] * sc[52]; + qr[52] = 0.0; + + // reaction 332: CO + F + M <=> CFO + M + qf[53] = sc[14] * sc[54]; + qr[53] = sc[69]; + + // reaction 340: HF + M <=> F + H + M + qf[54] = sc[53]; + qr[54] = sc[1] * sc[54]; + + // reaction 349: CHF + HF + M <=> CH2F2 + M + qf[55] = sc[53] * sc[63]; + qr[55] = sc[57]; + + // reaction 352: CHF3 + M <=> CF2 + HF + M + qf[56] = sc[58]; + qr[56] = sc[53] * sc[64]; + + // reaction 353: CF4 + M <=> CF3 + F + M + qf[57] = sc[59]; + qr[57] = sc[54] * sc[62]; + + // reaction 410: CF3O + M <=> CF2O + F + M + qf[58] = sc[66]; + qr[58] = sc[54] * sc[67]; + + // reaction 449: CHFO + M <=> CO + HF + M + qf[59] = sc[68]; + qr[59] = sc[14] * sc[53]; + + // reaction 502: 2 F + M <=> F2 + M + qf[60] = (sc[54] * sc[54]); + qr[60] = sc[55]; + + // reaction 2: H2 + O <=> H + OH + qf[61] = sc[0] * sc[2]; + qr[61] = sc[1] * sc[4]; + + // reaction 3: HO2 + O <=> O2 + OH + qf[62] = sc[2] * sc[6]; + qr[62] = sc[3] * sc[4]; + + // reaction 4: H2O2 + O <=> HO2 + OH + qf[63] = sc[2] * sc[7]; + qr[63] = sc[4] * sc[6]; + + // reaction 5: CH + O <=> CO + H + qf[64] = sc[2] * sc[9]; + qr[64] = sc[1] * sc[14]; + + // reaction 6: CH2 + O <=> H + HCO + qf[65] = sc[2] * sc[10]; + qr[65] = sc[1] * sc[16]; + + // reaction 7: CH2(S) + O <=> CO + H2 + qf[66] = sc[2] * sc[11]; + qr[66] = sc[0] * sc[14]; + + // reaction 8: CH2(S) + O <=> H + HCO + qf[67] = sc[2] * sc[11]; + qr[67] = sc[1] * sc[16]; + + // reaction 9: CH3 + O <=> CH2O + H + qf[68] = sc[2] * sc[12]; + qr[68] = sc[1] * sc[17]; + + // reaction 10: CH4 + O <=> CH3 + OH + qf[69] = sc[2] * sc[13]; + qr[69] = sc[4] * sc[12]; + + // reaction 12: HCO + O <=> CO + OH + qf[70] = sc[2] * sc[16]; + qr[70] = sc[4] * sc[14]; + + // reaction 13: HCO + O <=> CO2 + H + qf[71] = sc[2] * sc[16]; + qr[71] = sc[1] * sc[15]; + + // reaction 14: CH2O + O <=> HCO + OH + qf[72] = sc[2] * sc[17]; + qr[72] = sc[4] * sc[16]; + + // reaction 15: CH2OH + O <=> CH2O + OH + qf[73] = sc[2] * sc[18]; + qr[73] = sc[4] * sc[17]; + + // reaction 16: CH3O + O <=> CH2O + OH + qf[74] = sc[2] * sc[19]; + qr[74] = sc[4] * sc[17]; + + // reaction 17: CH3OH + O <=> CH2OH + OH + qf[75] = sc[2] * sc[20]; + qr[75] = sc[4] * sc[18]; + + // reaction 18: CH3OH + O <=> CH3O + OH + qf[76] = sc[2] * sc[20]; + qr[76] = sc[4] * sc[19]; + + // reaction 19: C2H + O <=> CH + CO + qf[77] = sc[2] * sc[21]; + qr[77] = sc[9] * sc[14]; + + // reaction 20: C2H2 + O <=> H + HCCO + qf[78] = sc[2] * sc[22]; + qr[78] = sc[1] * sc[27]; + + // reaction 21: C2H2 + O <=> C2H + OH + qf[79] = sc[2] * sc[22]; + qr[79] = sc[4] * sc[21]; + + // reaction 22: C2H2 + O <=> CH2 + CO + qf[80] = sc[2] * sc[22]; + qr[80] = sc[10] * sc[14]; + + // reaction 23: C2H3 + O <=> CH2CO + H + qf[81] = sc[2] * sc[23]; + qr[81] = sc[1] * sc[28]; + + // reaction 24: C2H4 + O <=> CH3 + HCO + qf[82] = sc[2] * sc[24]; + qr[82] = sc[12] * sc[16]; + + // reaction 25: C2H5 + O <=> CH2O + CH3 + qf[83] = sc[2] * sc[25]; + qr[83] = sc[12] * sc[17]; + + // reaction 26: C2H6 + O <=> C2H5 + OH + qf[84] = sc[2] * sc[26]; + qr[84] = sc[4] * sc[25]; + + // reaction 27: HCCO + O <=> 2 CO + H + qf[85] = sc[2] * sc[27]; + qr[85] = sc[1] * (sc[14] * sc[14]); + + // reaction 28: CH2CO + O <=> HCCO + OH + qf[86] = sc[2] * sc[28]; + qr[86] = sc[4] * sc[27]; + + // reaction 29: CH2CO + O <=> CH2 + CO2 + qf[87] = sc[2] * sc[28]; + qr[87] = sc[10] * sc[15]; + + // reaction 30: CO + O2 <=> CO2 + O + qf[88] = sc[3] * sc[14]; + qr[88] = sc[2] * sc[15]; + + // reaction 31: CH2O + O2 <=> HCO + HO2 + qf[89] = sc[3] * sc[17]; + qr[89] = sc[6] * sc[16]; + + // reaction 37: H + O2 <=> O + OH + qf[90] = sc[1] * sc[3]; + qr[90] = sc[2] * sc[4]; + + // reaction 43: H + HO2 <=> H2O + O + qf[91] = sc[1] * sc[6]; + qr[91] = sc[2] * sc[5]; + + // reaction 44: H + HO2 <=> H2 + O2 + qf[92] = sc[1] * sc[6]; + qr[92] = sc[0] * sc[3]; + + // reaction 45: H + HO2 <=> 2 OH + qf[93] = sc[1] * sc[6]; + qr[93] = (sc[4] * sc[4]); + + // reaction 46: H + H2O2 <=> H2 + HO2 + qf[94] = sc[1] * sc[7]; + qr[94] = sc[0] * sc[6]; + + // reaction 47: H + H2O2 <=> H2O + OH + qf[95] = sc[1] * sc[7]; + qr[95] = sc[4] * sc[5]; + + // reaction 48: CH + H <=> C + H2 + qf[96] = sc[1] * sc[9]; + qr[96] = sc[0] * sc[8]; + + // reaction 50: CH2(S) + H <=> CH + H2 + qf[97] = sc[1] * sc[11]; + qr[97] = sc[0] * sc[9]; + + // reaction 52: CH4 + H <=> CH3 + H2 + qf[98] = sc[1] * sc[13]; + qr[98] = sc[0] * sc[12]; + + // reaction 54: H + HCO <=> CO + H2 + qf[99] = sc[1] * sc[16]; + qr[99] = sc[0] * sc[14]; + + // reaction 57: CH2O + H <=> H2 + HCO + qf[100] = sc[1] * sc[17]; + qr[100] = sc[0] * sc[16]; + + // reaction 59: CH2OH + H <=> CH2O + H2 + qf[101] = sc[1] * sc[18]; + qr[101] = sc[0] * sc[17]; + + // reaction 60: CH2OH + H <=> CH3 + OH + qf[102] = sc[1] * sc[18]; + qr[102] = sc[4] * sc[12]; + + // reaction 61: CH2OH + H <=> CH2(S) + H2O + qf[103] = sc[1] * sc[18]; + qr[103] = sc[5] * sc[11]; + + // reaction 63: CH3O + H <=> CH2OH + H + qf[104] = sc[1] * sc[19]; + qr[104] = sc[1] * sc[18]; + + // reaction 64: CH3O + H <=> CH2O + H2 + qf[105] = sc[1] * sc[19]; + qr[105] = sc[0] * sc[17]; + + // reaction 65: CH3O + H <=> CH3 + OH + qf[106] = sc[1] * sc[19]; + qr[106] = sc[4] * sc[12]; + + // reaction 66: CH3O + H <=> CH2(S) + H2O + qf[107] = sc[1] * sc[19]; + qr[107] = sc[5] * sc[11]; + + // reaction 67: CH3OH + H <=> CH2OH + H2 + qf[108] = sc[1] * sc[20]; + qr[108] = sc[0] * sc[18]; + + // reaction 68: CH3OH + H <=> CH3O + H2 + qf[109] = sc[1] * sc[20]; + qr[109] = sc[0] * sc[19]; + + // reaction 72: C2H3 + H <=> C2H2 + H2 + qf[110] = sc[1] * sc[23]; + qr[110] = sc[0] * sc[22]; + + // reaction 74: C2H4 + H <=> C2H3 + H2 + qf[111] = sc[1] * sc[24]; + qr[111] = sc[0] * sc[23]; + + // reaction 76: C2H5 + H <=> C2H4 + H2 + qf[112] = sc[1] * sc[25]; + qr[112] = sc[0] * sc[24]; + + // reaction 77: C2H6 + H <=> C2H5 + H2 + qf[113] = sc[1] * sc[26]; + qr[113] = sc[0] * sc[25]; + + // reaction 78: H + HCCO <=> CH2(S) + CO + qf[114] = sc[1] * sc[27]; + qr[114] = sc[11] * sc[14]; + + // reaction 79: CH2CO + H <=> H2 + HCCO + qf[115] = sc[1] * sc[28]; + qr[115] = sc[0] * sc[27]; + + // reaction 80: CH2CO + H <=> CH3 + CO + qf[116] = sc[1] * sc[28]; + qr[116] = sc[12] * sc[14]; + + // reaction 81: H + HCCOH <=> CH2CO + H + qf[117] = sc[1] * sc[29]; + qr[117] = sc[1] * sc[28]; + + // reaction 83: H2 + OH <=> H + H2O + qf[118] = sc[0] * sc[4]; + qr[118] = sc[1] * sc[5]; + + // reaction 85: 2 OH <=> H2O + O + qf[119] = (sc[4] * sc[4]); + qr[119] = sc[2] * sc[5]; + + // reaction 86: HO2 + OH <=> H2O + O2 + qf[120] = sc[4] * sc[6]; + qr[120] = sc[3] * sc[5]; + + // reaction 87: H2O2 + OH <=> H2O + HO2 + qf[121] = sc[4] * sc[7]; + qr[121] = sc[5] * sc[6]; + + // reaction 88: H2O2 + OH <=> H2O + HO2 + qf[122] = sc[4] * sc[7]; + qr[122] = sc[5] * sc[6]; + + // reaction 89: C + OH <=> CO + H + qf[123] = sc[4] * sc[8]; + qr[123] = sc[1] * sc[14]; + + // reaction 90: CH + OH <=> H + HCO + qf[124] = sc[4] * sc[9]; + qr[124] = sc[1] * sc[16]; + + // reaction 91: CH2 + OH <=> CH2O + H + qf[125] = sc[4] * sc[10]; + qr[125] = sc[1] * sc[17]; + + // reaction 92: CH2 + OH <=> CH + H2O + qf[126] = sc[4] * sc[10]; + qr[126] = sc[5] * sc[9]; + + // reaction 93: CH2(S) + OH <=> CH2O + H + qf[127] = sc[4] * sc[11]; + qr[127] = sc[1] * sc[17]; + + // reaction 95: CH3 + OH <=> CH2 + H2O + qf[128] = sc[4] * sc[12]; + qr[128] = sc[5] * sc[10]; + + // reaction 96: CH3 + OH <=> CH2(S) + H2O + qf[129] = sc[4] * sc[12]; + qr[129] = sc[5] * sc[11]; + + // reaction 97: CH4 + OH <=> CH3 + H2O + qf[130] = sc[4] * sc[13]; + qr[130] = sc[5] * sc[12]; + + // reaction 98: CO + OH <=> CO2 + H + qf[131] = sc[4] * sc[14]; + qr[131] = sc[1] * sc[15]; + + // reaction 99: HCO + OH <=> CO + H2O + qf[132] = sc[4] * sc[16]; + qr[132] = sc[5] * sc[14]; + + // reaction 100: CH2O + OH <=> H2O + HCO + qf[133] = sc[4] * sc[17]; + qr[133] = sc[5] * sc[16]; + + // reaction 101: CH2OH + OH <=> CH2O + H2O + qf[134] = sc[4] * sc[18]; + qr[134] = sc[5] * sc[17]; + + // reaction 102: CH3O + OH <=> CH2O + H2O + qf[135] = sc[4] * sc[19]; + qr[135] = sc[5] * sc[17]; + + // reaction 103: CH3OH + OH <=> CH2OH + H2O + qf[136] = sc[4] * sc[20]; + qr[136] = sc[5] * sc[18]; + + // reaction 104: CH3OH + OH <=> CH3O + H2O + qf[137] = sc[4] * sc[20]; + qr[137] = sc[5] * sc[19]; + + // reaction 105: C2H + OH <=> H + HCCO + qf[138] = sc[4] * sc[21]; + qr[138] = sc[1] * sc[27]; + + // reaction 106: C2H2 + OH <=> CH2CO + H + qf[139] = sc[4] * sc[22]; + qr[139] = sc[1] * sc[28]; + + // reaction 107: C2H2 + OH <=> H + HCCOH + qf[140] = sc[4] * sc[22]; + qr[140] = sc[1] * sc[29]; + + // reaction 108: C2H2 + OH <=> C2H + H2O + qf[141] = sc[4] * sc[22]; + qr[141] = sc[5] * sc[21]; + + // reaction 109: C2H2 + OH <=> CH3 + CO + qf[142] = sc[4] * sc[22]; + qr[142] = sc[12] * sc[14]; + + // reaction 110: C2H3 + OH <=> C2H2 + H2O + qf[143] = sc[4] * sc[23]; + qr[143] = sc[5] * sc[22]; + + // reaction 111: C2H4 + OH <=> C2H3 + H2O + qf[144] = sc[4] * sc[24]; + qr[144] = sc[5] * sc[23]; + + // reaction 112: C2H6 + OH <=> C2H5 + H2O + qf[145] = sc[4] * sc[26]; + qr[145] = sc[5] * sc[25]; + + // reaction 113: CH2CO + OH <=> H2O + HCCO + qf[146] = sc[4] * sc[28]; + qr[146] = sc[5] * sc[27]; + + // reaction 114: 2 HO2 <=> H2O2 + O2 + qf[147] = (sc[6] * sc[6]); + qr[147] = sc[3] * sc[7]; + + // reaction 115: 2 HO2 <=> H2O2 + O2 + qf[148] = (sc[6] * sc[6]); + qr[148] = sc[3] * sc[7]; + + // reaction 116: CH2 + HO2 <=> CH2O + OH + qf[149] = sc[6] * sc[10]; + qr[149] = sc[4] * sc[17]; + + // reaction 117: CH3 + HO2 <=> CH4 + O2 + qf[150] = sc[6] * sc[12]; + qr[150] = sc[3] * sc[13]; + + // reaction 118: CH3 + HO2 <=> CH3O + OH + qf[151] = sc[6] * sc[12]; + qr[151] = sc[4] * sc[19]; + + // reaction 119: CO + HO2 <=> CO2 + OH + qf[152] = sc[6] * sc[14]; + qr[152] = sc[4] * sc[15]; + + // reaction 120: CH2O + HO2 <=> H2O2 + HCO + qf[153] = sc[6] * sc[17]; + qr[153] = sc[7] * sc[16]; + + // reaction 121: C + O2 <=> CO + O + qf[154] = sc[3] * sc[8]; + qr[154] = sc[2] * sc[14]; + + // reaction 122: C + CH2 <=> C2H + H + qf[155] = sc[8] * sc[10]; + qr[155] = sc[1] * sc[21]; + + // reaction 123: C + CH3 <=> C2H2 + H + qf[156] = sc[8] * sc[12]; + qr[156] = sc[1] * sc[22]; + + // reaction 124: CH + O2 <=> HCO + O + qf[157] = sc[3] * sc[9]; + qr[157] = sc[2] * sc[16]; + + // reaction 125: CH + H2 <=> CH2 + H + qf[158] = sc[0] * sc[9]; + qr[158] = sc[1] * sc[10]; + + // reaction 126: CH + H2O <=> CH2O + H + qf[159] = sc[5] * sc[9]; + qr[159] = sc[1] * sc[17]; + + // reaction 127: CH + CH2 <=> C2H2 + H + qf[160] = sc[9] * sc[10]; + qr[160] = sc[1] * sc[22]; + + // reaction 128: CH + CH3 <=> C2H3 + H + qf[161] = sc[9] * sc[12]; + qr[161] = sc[1] * sc[23]; + + // reaction 129: CH + CH4 <=> C2H4 + H + qf[162] = sc[9] * sc[13]; + qr[162] = sc[1] * sc[24]; + + // reaction 131: CH + CO2 <=> CO + HCO + qf[163] = sc[9] * sc[15]; + qr[163] = sc[14] * sc[16]; + + // reaction 132: CH + CH2O <=> CH2CO + H + qf[164] = sc[9] * sc[17]; + qr[164] = sc[1] * sc[28]; + + // reaction 133: CH + HCCO <=> C2H2 + CO + qf[165] = sc[9] * sc[27]; + qr[165] = sc[14] * sc[22]; + + // reaction 134: CH2 + O2 => CO + H + OH + qf[166] = sc[3] * sc[10]; + qr[166] = 0.0; + + // reaction 135: CH2 + H2 <=> CH3 + H + qf[167] = sc[0] * sc[10]; + qr[167] = sc[1] * sc[12]; + + // reaction 136: 2 CH2 <=> C2H2 + H2 + qf[168] = (sc[10] * sc[10]); + qr[168] = sc[0] * sc[22]; + + // reaction 137: CH2 + CH3 <=> C2H4 + H + qf[169] = sc[10] * sc[12]; + qr[169] = sc[1] * sc[24]; + + // reaction 138: CH2 + CH4 <=> 2 CH3 + qf[170] = sc[10] * sc[13]; + qr[170] = (sc[12] * sc[12]); + + // reaction 140: CH2 + HCCO <=> C2H3 + CO + qf[171] = sc[10] * sc[27]; + qr[171] = sc[14] * sc[23]; + + // reaction 141: CH2(S) + N2 <=> CH2 + N2 + qf[172] = sc[11] * sc[47]; + qr[172] = sc[10] * sc[47]; + + // reaction 142: AR + CH2(S) <=> AR + CH2 + qf[173] = sc[11] * sc[48]; + qr[173] = sc[10] * sc[48]; + + // reaction 143: CH2(S) + O2 <=> CO + H + OH + qf[174] = sc[3] * sc[11]; + qr[174] = sc[1] * sc[4] * sc[14]; + + // reaction 144: CH2(S) + O2 <=> CO + H2O + qf[175] = sc[3] * sc[11]; + qr[175] = sc[5] * sc[14]; + + // reaction 145: CH2(S) + H2 <=> CH3 + H + qf[176] = sc[0] * sc[11]; + qr[176] = sc[1] * sc[12]; + + // reaction 147: CH2(S) + H2O <=> CH2 + H2O + qf[177] = sc[5] * sc[11]; + qr[177] = sc[5] * sc[10]; + + // reaction 148: CH2(S) + CH3 <=> C2H4 + H + qf[178] = sc[11] * sc[12]; + qr[178] = sc[1] * sc[24]; + + // reaction 149: CH2(S) + CH4 <=> 2 CH3 + qf[179] = sc[11] * sc[13]; + qr[179] = (sc[12] * sc[12]); + + // reaction 150: CH2(S) + CO <=> CH2 + CO + qf[180] = sc[11] * sc[14]; + qr[180] = sc[10] * sc[14]; + + // reaction 151: CH2(S) + CO2 <=> CH2 + CO2 + qf[181] = sc[11] * sc[15]; + qr[181] = sc[10] * sc[15]; + + // reaction 152: CH2(S) + CO2 <=> CH2O + CO + qf[182] = sc[11] * sc[15]; + qr[182] = sc[14] * sc[17]; + + // reaction 153: C2H6 + CH2(S) <=> C2H5 + CH3 + qf[183] = sc[11] * sc[26]; + qr[183] = sc[12] * sc[25]; + + // reaction 154: CH3 + O2 <=> CH3O + O + qf[184] = sc[3] * sc[12]; + qr[184] = sc[2] * sc[19]; + + // reaction 155: CH3 + O2 <=> CH2O + OH + qf[185] = sc[3] * sc[12]; + qr[185] = sc[4] * sc[17]; + + // reaction 156: CH3 + H2O2 <=> CH4 + HO2 + qf[186] = sc[7] * sc[12]; + qr[186] = sc[6] * sc[13]; + + // reaction 158: 2 CH3 <=> C2H5 + H + qf[187] = (sc[12] * sc[12]); + qr[187] = sc[1] * sc[25]; + + // reaction 159: CH3 + HCO <=> CH4 + CO + qf[188] = sc[12] * sc[16]; + qr[188] = sc[13] * sc[14]; + + // reaction 160: CH2O + CH3 <=> CH4 + HCO + qf[189] = sc[12] * sc[17]; + qr[189] = sc[13] * sc[16]; + + // reaction 161: CH3 + CH3OH <=> CH2OH + CH4 + qf[190] = sc[12] * sc[20]; + qr[190] = sc[13] * sc[18]; + + // reaction 162: CH3 + CH3OH <=> CH3O + CH4 + qf[191] = sc[12] * sc[20]; + qr[191] = sc[13] * sc[19]; + + // reaction 163: C2H4 + CH3 <=> C2H3 + CH4 + qf[192] = sc[12] * sc[24]; + qr[192] = sc[13] * sc[23]; + + // reaction 164: C2H6 + CH3 <=> C2H5 + CH4 + qf[193] = sc[12] * sc[26]; + qr[193] = sc[13] * sc[25]; + + // reaction 167: HCO + O2 <=> CO + HO2 + qf[194] = sc[3] * sc[16]; + qr[194] = sc[6] * sc[14]; + + // reaction 168: CH2OH + O2 <=> CH2O + HO2 + qf[195] = sc[3] * sc[18]; + qr[195] = sc[6] * sc[17]; + + // reaction 169: CH3O + O2 <=> CH2O + HO2 + qf[196] = sc[3] * sc[19]; + qr[196] = sc[6] * sc[17]; + + // reaction 170: C2H + O2 <=> CO + HCO + qf[197] = sc[3] * sc[21]; + qr[197] = sc[14] * sc[16]; + + // reaction 171: C2H + H2 <=> C2H2 + H + qf[198] = sc[0] * sc[21]; + qr[198] = sc[1] * sc[22]; + + // reaction 172: C2H3 + O2 <=> CH2O + HCO + qf[199] = sc[3] * sc[23]; + qr[199] = sc[16] * sc[17]; + + // reaction 174: C2H5 + O2 <=> C2H4 + HO2 + qf[200] = sc[3] * sc[25]; + qr[200] = sc[6] * sc[24]; + + // reaction 175: HCCO + O2 <=> 2 CO + OH + qf[201] = sc[3] * sc[27]; + qr[201] = sc[4] * (sc[14] * sc[14]); + + // reaction 176: 2 HCCO <=> C2H2 + 2 CO + qf[202] = (sc[27] * sc[27]); + qr[202] = (sc[14] * sc[14]) * sc[22]; + + // reaction 177: N + NO <=> N2 + O + qf[203] = sc[30] * sc[35]; + qr[203] = sc[2] * sc[47]; + + // reaction 178: N + O2 <=> NO + O + qf[204] = sc[3] * sc[30]; + qr[204] = sc[2] * sc[35]; + + // reaction 179: N + OH <=> H + NO + qf[205] = sc[4] * sc[30]; + qr[205] = sc[1] * sc[35]; + + // reaction 180: N2O + O <=> N2 + O2 + qf[206] = sc[2] * sc[37]; + qr[206] = sc[3] * sc[47]; + + // reaction 181: N2O + O <=> 2 NO + qf[207] = sc[2] * sc[37]; + qr[207] = (sc[35] * sc[35]); + + // reaction 182: H + N2O <=> N2 + OH + qf[208] = sc[1] * sc[37]; + qr[208] = sc[4] * sc[47]; + + // reaction 183: N2O + OH <=> HO2 + N2 + qf[209] = sc[4] * sc[37]; + qr[209] = sc[6] * sc[47]; + + // reaction 185: HO2 + NO <=> NO2 + OH + qf[210] = sc[6] * sc[35]; + qr[210] = sc[4] * sc[36]; + + // reaction 187: NO2 + O <=> NO + O2 + qf[211] = sc[2] * sc[36]; + qr[211] = sc[3] * sc[35]; + + // reaction 188: H + NO2 <=> NO + OH + qf[212] = sc[1] * sc[36]; + qr[212] = sc[4] * sc[35]; + + // reaction 189: NH + O <=> H + NO + qf[213] = sc[2] * sc[31]; + qr[213] = sc[1] * sc[35]; + + // reaction 190: H + NH <=> H2 + N + qf[214] = sc[1] * sc[31]; + qr[214] = sc[0] * sc[30]; + + // reaction 191: NH + OH <=> H + HNO + qf[215] = sc[4] * sc[31]; + qr[215] = sc[1] * sc[38]; + + // reaction 192: NH + OH <=> H2O + N + qf[216] = sc[4] * sc[31]; + qr[216] = sc[5] * sc[30]; + + // reaction 193: NH + O2 <=> HNO + O + qf[217] = sc[3] * sc[31]; + qr[217] = sc[2] * sc[38]; + + // reaction 194: NH + O2 <=> NO + OH + qf[218] = sc[3] * sc[31]; + qr[218] = sc[4] * sc[35]; + + // reaction 195: N + NH <=> H + N2 + qf[219] = sc[30] * sc[31]; + qr[219] = sc[1] * sc[47]; + + // reaction 196: H2O + NH <=> H2 + HNO + qf[220] = sc[5] * sc[31]; + qr[220] = sc[0] * sc[38]; + + // reaction 197: NH + NO <=> N2 + OH + qf[221] = sc[31] * sc[35]; + qr[221] = sc[4] * sc[47]; + + // reaction 198: NH + NO <=> H + N2O + qf[222] = sc[31] * sc[35]; + qr[222] = sc[1] * sc[37]; + + // reaction 199: NH2 + O <=> NH + OH + qf[223] = sc[2] * sc[32]; + qr[223] = sc[4] * sc[31]; + + // reaction 200: NH2 + O <=> H + HNO + qf[224] = sc[2] * sc[32]; + qr[224] = sc[1] * sc[38]; + + // reaction 201: H + NH2 <=> H2 + NH + qf[225] = sc[1] * sc[32]; + qr[225] = sc[0] * sc[31]; + + // reaction 202: NH2 + OH <=> H2O + NH + qf[226] = sc[4] * sc[32]; + qr[226] = sc[5] * sc[31]; + + // reaction 203: NNH <=> H + N2 + qf[227] = sc[34]; + qr[227] = sc[1] * sc[47]; + + // reaction 205: NNH + O2 <=> HO2 + N2 + qf[228] = sc[3] * sc[34]; + qr[228] = sc[6] * sc[47]; + + // reaction 206: NNH + O <=> N2 + OH + qf[229] = sc[2] * sc[34]; + qr[229] = sc[4] * sc[47]; + + // reaction 207: NNH + O <=> NH + NO + qf[230] = sc[2] * sc[34]; + qr[230] = sc[31] * sc[35]; + + // reaction 208: H + NNH <=> H2 + N2 + qf[231] = sc[1] * sc[34]; + qr[231] = sc[0] * sc[47]; + + // reaction 209: NNH + OH <=> H2O + N2 + qf[232] = sc[4] * sc[34]; + qr[232] = sc[5] * sc[47]; + + // reaction 210: CH3 + NNH <=> CH4 + N2 + qf[233] = sc[12] * sc[34]; + qr[233] = sc[13] * sc[47]; + + // reaction 212: HNO + O <=> NO + OH + qf[234] = sc[2] * sc[38]; + qr[234] = sc[4] * sc[35]; + + // reaction 213: H + HNO <=> H2 + NO + qf[235] = sc[1] * sc[38]; + qr[235] = sc[0] * sc[35]; + + // reaction 214: HNO + OH <=> H2O + NO + qf[236] = sc[4] * sc[38]; + qr[236] = sc[5] * sc[35]; + + // reaction 215: HNO + O2 <=> HO2 + NO + qf[237] = sc[3] * sc[38]; + qr[237] = sc[6] * sc[35]; + + // reaction 216: CN + O <=> CO + N + qf[238] = sc[2] * sc[39]; + qr[238] = sc[14] * sc[30]; + + // reaction 217: CN + OH <=> H + NCO + qf[239] = sc[4] * sc[39]; + qr[239] = sc[1] * sc[46]; + + // reaction 218: CN + H2O <=> HCN + OH + qf[240] = sc[5] * sc[39]; + qr[240] = sc[4] * sc[40]; + + // reaction 219: CN + O2 <=> NCO + O + qf[241] = sc[3] * sc[39]; + qr[241] = sc[2] * sc[46]; + + // reaction 220: CN + H2 <=> H + HCN + qf[242] = sc[0] * sc[39]; + qr[242] = sc[1] * sc[40]; + + // reaction 221: NCO + O <=> CO + NO + qf[243] = sc[2] * sc[46]; + qr[243] = sc[14] * sc[35]; + + // reaction 222: H + NCO <=> CO + NH + qf[244] = sc[1] * sc[46]; + qr[244] = sc[14] * sc[31]; + + // reaction 223: NCO + OH <=> CO + H + NO + qf[245] = sc[4] * sc[46]; + qr[245] = sc[1] * sc[14] * sc[35]; + + // reaction 224: N + NCO <=> CO + N2 + qf[246] = sc[30] * sc[46]; + qr[246] = sc[14] * sc[47]; + + // reaction 225: NCO + O2 <=> CO2 + NO + qf[247] = sc[3] * sc[46]; + qr[247] = sc[15] * sc[35]; + + // reaction 227: NCO + NO <=> CO + N2O + qf[248] = sc[35] * sc[46]; + qr[248] = sc[14] * sc[37]; + + // reaction 228: NCO + NO <=> CO2 + N2 + qf[249] = sc[35] * sc[46]; + qr[249] = sc[15] * sc[47]; + + // reaction 230: HCN + O <=> H + NCO + qf[250] = sc[2] * sc[40]; + qr[250] = sc[1] * sc[46]; + + // reaction 231: HCN + O <=> CO + NH + qf[251] = sc[2] * sc[40]; + qr[251] = sc[14] * sc[31]; + + // reaction 232: HCN + O <=> CN + OH + qf[252] = sc[2] * sc[40]; + qr[252] = sc[4] * sc[39]; + + // reaction 233: HCN + OH <=> H + HOCN + qf[253] = sc[4] * sc[40]; + qr[253] = sc[1] * sc[44]; + + // reaction 234: HCN + OH <=> H + HNCO + qf[254] = sc[4] * sc[40]; + qr[254] = sc[1] * sc[45]; + + // reaction 235: HCN + OH <=> CO + NH2 + qf[255] = sc[4] * sc[40]; + qr[255] = sc[14] * sc[32]; + + // reaction 237: H2CN + N <=> CH2 + N2 + qf[256] = sc[30] * sc[41]; + qr[256] = sc[10] * sc[47]; + + // reaction 238: C + N2 <=> CN + N + qf[257] = sc[8] * sc[47]; + qr[257] = sc[30] * sc[39]; + + // reaction 239: CH + N2 <=> HCN + N + qf[258] = sc[9] * sc[47]; + qr[258] = sc[30] * sc[40]; + + // reaction 241: CH2 + N2 <=> HCN + NH + qf[259] = sc[10] * sc[47]; + qr[259] = sc[31] * sc[40]; + + // reaction 242: CH2(S) + N2 <=> HCN + NH + qf[260] = sc[11] * sc[47]; + qr[260] = sc[31] * sc[40]; + + // reaction 243: C + NO <=> CN + O + qf[261] = sc[8] * sc[35]; + qr[261] = sc[2] * sc[39]; + + // reaction 244: C + NO <=> CO + N + qf[262] = sc[8] * sc[35]; + qr[262] = sc[14] * sc[30]; + + // reaction 245: CH + NO <=> HCN + O + qf[263] = sc[9] * sc[35]; + qr[263] = sc[2] * sc[40]; + + // reaction 246: CH + NO <=> H + NCO + qf[264] = sc[9] * sc[35]; + qr[264] = sc[1] * sc[46]; + + // reaction 247: CH + NO <=> HCO + N + qf[265] = sc[9] * sc[35]; + qr[265] = sc[16] * sc[30]; + + // reaction 248: CH2 + NO <=> H + HNCO + qf[266] = sc[10] * sc[35]; + qr[266] = sc[1] * sc[45]; + + // reaction 249: CH2 + NO <=> HCN + OH + qf[267] = sc[10] * sc[35]; + qr[267] = sc[4] * sc[40]; + + // reaction 250: CH2 + NO <=> H + HCNO + qf[268] = sc[10] * sc[35]; + qr[268] = sc[1] * sc[43]; + + // reaction 251: CH2(S) + NO <=> H + HNCO + qf[269] = sc[11] * sc[35]; + qr[269] = sc[1] * sc[45]; + + // reaction 252: CH2(S) + NO <=> HCN + OH + qf[270] = sc[11] * sc[35]; + qr[270] = sc[4] * sc[40]; + + // reaction 253: CH2(S) + NO <=> H + HCNO + qf[271] = sc[11] * sc[35]; + qr[271] = sc[1] * sc[43]; + + // reaction 254: CH3 + NO <=> H2O + HCN + qf[272] = sc[12] * sc[35]; + qr[272] = sc[5] * sc[40]; + + // reaction 255: CH3 + NO <=> H2CN + OH + qf[273] = sc[12] * sc[35]; + qr[273] = sc[4] * sc[41]; + + // reaction 256: HCNN + O <=> CO + H + N2 + qf[274] = sc[2] * sc[42]; + qr[274] = sc[1] * sc[14] * sc[47]; + + // reaction 257: HCNN + O <=> HCN + NO + qf[275] = sc[2] * sc[42]; + qr[275] = sc[35] * sc[40]; + + // reaction 258: HCNN + O2 <=> HCO + N2 + O + qf[276] = sc[3] * sc[42]; + qr[276] = sc[2] * sc[16] * sc[47]; + + // reaction 259: HCNN + OH <=> H + HCO + N2 + qf[277] = sc[4] * sc[42]; + qr[277] = sc[1] * sc[16] * sc[47]; + + // reaction 260: H + HCNN <=> CH2 + N2 + qf[278] = sc[1] * sc[42]; + qr[278] = sc[10] * sc[47]; + + // reaction 261: HNCO + O <=> CO2 + NH + qf[279] = sc[2] * sc[45]; + qr[279] = sc[15] * sc[31]; + + // reaction 262: HNCO + O <=> CO + HNO + qf[280] = sc[2] * sc[45]; + qr[280] = sc[14] * sc[38]; + + // reaction 263: HNCO + O <=> NCO + OH + qf[281] = sc[2] * sc[45]; + qr[281] = sc[4] * sc[46]; + + // reaction 264: H + HNCO <=> CO + NH2 + qf[282] = sc[1] * sc[45]; + qr[282] = sc[14] * sc[32]; + + // reaction 265: H + HNCO <=> H2 + NCO + qf[283] = sc[1] * sc[45]; + qr[283] = sc[0] * sc[46]; + + // reaction 266: HNCO + OH <=> H2O + NCO + qf[284] = sc[4] * sc[45]; + qr[284] = sc[5] * sc[46]; + + // reaction 267: HNCO + OH <=> CO2 + NH2 + qf[285] = sc[4] * sc[45]; + qr[285] = sc[15] * sc[32]; + + // reaction 269: H + HCNO <=> H + HNCO + qf[286] = sc[1] * sc[43]; + qr[286] = sc[1] * sc[45]; + + // reaction 270: H + HCNO <=> HCN + OH + qf[287] = sc[1] * sc[43]; + qr[287] = sc[4] * sc[40]; + + // reaction 271: H + HCNO <=> CO + NH2 + qf[288] = sc[1] * sc[43]; + qr[288] = sc[14] * sc[32]; + + // reaction 272: H + HOCN <=> H + HNCO + qf[289] = sc[1] * sc[44]; + qr[289] = sc[1] * sc[45]; + + // reaction 273: HCCO + NO <=> CO + HCNO + qf[290] = sc[27] * sc[35]; + qr[290] = sc[14] * sc[43]; + + // reaction 274: CH3 + N <=> H + H2CN + qf[291] = sc[12] * sc[30]; + qr[291] = sc[1] * sc[41]; + + // reaction 275: CH3 + N <=> H2 + HCN + qf[292] = sc[12] * sc[30]; + qr[292] = sc[0] * sc[40]; + + // reaction 276: H + NH3 <=> H2 + NH2 + qf[293] = sc[1] * sc[33]; + qr[293] = sc[0] * sc[32]; + + // reaction 277: NH3 + OH <=> H2O + NH2 + qf[294] = sc[4] * sc[33]; + qr[294] = sc[5] * sc[32]; + + // reaction 278: NH3 + O <=> NH2 + OH + qf[295] = sc[2] * sc[33]; + qr[295] = sc[4] * sc[32]; + + // reaction 279: CO2 + NH <=> CO + HNO + qf[296] = sc[15] * sc[31]; + qr[296] = sc[14] * sc[38]; + + // reaction 280: CN + NO2 <=> NCO + NO + qf[297] = sc[36] * sc[39]; + qr[297] = sc[35] * sc[46]; + + // reaction 281: NCO + NO2 <=> CO2 + N2O + qf[298] = sc[36] * sc[46]; + qr[298] = sc[15] * sc[37]; + + // reaction 282: CO2 + N <=> CO + NO + qf[299] = sc[15] * sc[30]; + qr[299] = sc[14] * sc[35]; + + // reaction 283: CH3 + O => CO + H + H2 + qf[300] = sc[2] * sc[12]; + qr[300] = 0.0; + + // reaction 284: C2H4 + O <=> CH2CHO + H + qf[301] = sc[2] * sc[24]; + qr[301] = sc[1] * sc[51]; + + // reaction 285: C2H5 + O <=> CH3CHO + H + qf[302] = sc[2] * sc[25]; + qr[302] = sc[1] * sc[52]; + + // reaction 286: HO2 + OH <=> H2O + O2 + qf[303] = sc[4] * sc[6]; + qr[303] = sc[3] * sc[5]; + + // reaction 287: CH3 + OH => CH2O + H2 + qf[304] = sc[4] * sc[12]; + qr[304] = 0.0; + + // reaction 289: CH2 + O2 => CO2 + 2 H + qf[305] = sc[3] * sc[10]; + qr[305] = 0.0; + + // reaction 290: CH2 + O2 <=> CH2O + O + qf[306] = sc[3] * sc[10]; + qr[306] = sc[2] * sc[17]; + + // reaction 291: 2 CH2 => C2H2 + 2 H + qf[307] = (sc[10] * sc[10]); + qr[307] = 0.0; + + // reaction 292: CH2(S) + H2O => CH2O + H2 + qf[308] = sc[5] * sc[11]; + qr[308] = 0.0; + + // reaction 293: C2H3 + O2 <=> CH2CHO + O + qf[309] = sc[3] * sc[23]; + qr[309] = sc[2] * sc[51]; + + // reaction 294: C2H3 + O2 <=> C2H2 + HO2 + qf[310] = sc[3] * sc[23]; + qr[310] = sc[6] * sc[22]; + + // reaction 295: CH3CHO + O <=> CH2CHO + OH + qf[311] = sc[2] * sc[52]; + qr[311] = sc[4] * sc[51]; + + // reaction 296: CH3CHO + O => CH3 + CO + OH + qf[312] = sc[2] * sc[52]; + qr[312] = 0.0; + + // reaction 297: CH3CHO + O2 => CH3 + CO + HO2 + qf[313] = sc[3] * sc[52]; + qr[313] = 0.0; + + // reaction 298: CH3CHO + H <=> CH2CHO + H2 + qf[314] = sc[1] * sc[52]; + qr[314] = sc[0] * sc[51]; + + // reaction 299: CH3CHO + H => CH3 + CO + H2 + qf[315] = sc[1] * sc[52]; + qr[315] = 0.0; + + // reaction 300: CH3CHO + OH => CH3 + CO + H2O + qf[316] = sc[4] * sc[52]; + qr[316] = 0.0; + + // reaction 301: CH3CHO + HO2 => CH3 + CO + H2O2 + qf[317] = sc[6] * sc[52]; + qr[317] = 0.0; + + // reaction 304: CH2CHO + O => CH2 + CO2 + H + qf[318] = sc[2] * sc[51]; + qr[318] = 0.0; + + // reaction 305: CH2CHO + O2 => CH2O + CO + OH + qf[319] = sc[3] * sc[51]; + qr[319] = 0.0; + + // reaction 306: CH2CHO + O2 => 2 HCO + OH + qf[320] = sc[3] * sc[51]; + qr[320] = 0.0; + + // reaction 307: CH2CHO + H <=> CH3 + HCO + qf[321] = sc[1] * sc[51]; + qr[321] = sc[12] * sc[16]; + + // reaction 308: CH2CHO + H <=> CH2CO + H2 + qf[322] = sc[1] * sc[51]; + qr[322] = sc[0] * sc[28]; + + // reaction 309: CH2CHO + OH <=> CH2CO + H2O + qf[323] = sc[4] * sc[51]; + qr[323] = sc[5] * sc[28]; + + // reaction 310: CH2CHO + OH <=> CH2OH + HCO + qf[324] = sc[4] * sc[51]; + qr[324] = sc[16] * sc[18]; + + // reaction 312: C3H8 + O <=> C3H7 + OH + qf[325] = sc[2] * sc[50]; + qr[325] = sc[4] * sc[49]; + + // reaction 313: C3H8 + H <=> C3H7 + H2 + qf[326] = sc[1] * sc[50]; + qr[326] = sc[0] * sc[49]; + + // reaction 314: C3H8 + OH <=> C3H7 + H2O + qf[327] = sc[4] * sc[50]; + qr[327] = sc[5] * sc[49]; + + // reaction 315: C3H7 + H2O2 <=> C3H8 + HO2 + qf[328] = sc[7] * sc[49]; + qr[328] = sc[6] * sc[50]; + + // reaction 316: C3H8 + CH3 <=> C3H7 + CH4 + qf[329] = sc[12] * sc[50]; + qr[329] = sc[13] * sc[49]; + + // reaction 318: C3H7 + O <=> C2H5 + CH2O + qf[330] = sc[2] * sc[49]; + qr[330] = sc[17] * sc[25]; + + // reaction 320: C3H7 + H <=> C2H5 + CH3 + qf[331] = sc[1] * sc[49]; + qr[331] = sc[12] * sc[25]; + + // reaction 321: C3H7 + OH <=> C2H5 + CH2OH + qf[332] = sc[4] * sc[49]; + qr[332] = sc[18] * sc[25]; + + // reaction 322: C3H7 + HO2 <=> C3H8 + O2 + qf[333] = sc[6] * sc[49]; + qr[333] = sc[3] * sc[50]; + + // reaction 323: C3H7 + HO2 => C2H5 + CH2O + OH + qf[334] = sc[6] * sc[49]; + qr[334] = 0.0; + + // reaction 324: C3H7 + CH3 <=> 2 C2H5 + qf[335] = sc[12] * sc[49]; + qr[335] = (sc[25] * sc[25]); + + // reaction 325: CH2F + H <=> CH2(S) + HF + qf[336] = sc[1] * sc[60]; + qr[336] = sc[11] * sc[53]; + + // reaction 326: CH2F + H <=> CHF + H2 + qf[337] = sc[1] * sc[60]; + qr[337] = sc[0] * sc[63]; + + // reaction 327: CHF3 + H <=> CF3 + H2 + qf[338] = sc[1] * sc[58]; + qr[338] = sc[0] * sc[62]; + + // reaction 328: CHF3 + H <=> CH2F2 + F + qf[339] = sc[1] * sc[58]; + qr[339] = sc[54] * sc[57]; + + // reaction 329: CHF + H <=> CH + HF + qf[340] = sc[1] * sc[63]; + qr[340] = sc[9] * sc[53]; + + // reaction 330: CHF + H <=> CF + H2 + qf[341] = sc[1] * sc[63]; + qr[341] = sc[0] * sc[65]; + + // reaction 331: CH + HF <=> CF + H2 + qf[342] = sc[9] * sc[53]; + qr[342] = sc[0] * sc[65]; + + // reaction 333: CFO + H <=> CO + HF + qf[343] = sc[1] * sc[69]; + qr[343] = sc[14] * sc[53]; + + // reaction 334: CH2F + O <=> CHFO + H + qf[344] = sc[2] * sc[60]; + qr[344] = sc[1] * sc[68]; + + // reaction 335: CHF2 + O <=> CF2O + H + qf[345] = sc[2] * sc[61]; + qr[345] = sc[1] * sc[67]; + + // reaction 336: CF3 + O <=> CF2O + F + qf[346] = sc[2] * sc[62]; + qr[346] = sc[54] * sc[67]; + + // reaction 337: CH2F + OH <=> CH2O + HF + qf[347] = sc[4] * sc[60]; + qr[347] = sc[17] * sc[53]; + + // reaction 338: CHF2 + OH <=> CHFO + HF + qf[348] = sc[4] * sc[61]; + qr[348] = sc[53] * sc[68]; + + // reaction 339: CF3 + OH <=> CF2O + HF + qf[349] = sc[4] * sc[62]; + qr[349] = sc[53] * sc[67]; + + // reaction 341: F + H2 <=> H + HF + qf[350] = sc[0] * sc[54]; + qr[350] = sc[1] * sc[53]; + + // reaction 342: F + OH <=> HF + O + qf[351] = sc[4] * sc[54]; + qr[351] = sc[2] * sc[53]; + + // reaction 343: F + HO2 <=> HF + O2 + qf[352] = sc[6] * sc[54]; + qr[352] = sc[3] * sc[53]; + + // reaction 344: F + H2O <=> HF + OH + qf[353] = sc[5] * sc[54]; + qr[353] = sc[4] * sc[53]; + + // reaction 345: F + H2O2 <=> HF + HO2 + qf[354] = sc[7] * sc[54]; + qr[354] = sc[6] * sc[53]; + + // reaction 347: CHF + H2 <=> CH3F + qf[355] = sc[0] * sc[63]; + qr[355] = sc[56]; + + // reaction 348: CH2F + H <=> CH3F + qf[356] = sc[1] * sc[60]; + qr[356] = sc[56]; + + // reaction 350: CF2 + H2 <=> CH2F2 + qf[357] = sc[0] * sc[64]; + qr[357] = sc[57]; + + // reaction 351: CHF2 + H <=> CH2F2 + qf[358] = sc[1] * sc[61]; + qr[358] = sc[57]; + + // reaction 354: CH2(S) + HF <=> CHF + H2 + qf[359] = sc[11] * sc[53]; + qr[359] = sc[0] * sc[63]; + + // reaction 355: CH3 + F <=> CH2(S) + HF + qf[360] = sc[12] * sc[54]; + qr[360] = sc[11] * sc[53]; + + // reaction 356: CH3 + F <=> CH2F + H + qf[361] = sc[12] * sc[54]; + qr[361] = sc[1] * sc[60]; + + // reaction 357: CHF + HF <=> CF2 + H2 + qf[362] = sc[53] * sc[63]; + qr[362] = sc[0] * sc[64]; + + // reaction 358: CHF2 + H <=> CHF + HF + qf[363] = sc[1] * sc[61]; + qr[363] = sc[53] * sc[63]; + + // reaction 359: CHF2 + H <=> CF2 + H2 + qf[364] = sc[1] * sc[61]; + qr[364] = sc[0] * sc[64]; + + // reaction 360: CH2F + F <=> CHF + HF + qf[365] = sc[54] * sc[60]; + qr[365] = sc[53] * sc[63]; + + // reaction 361: CF3 + H <=> CF2 + HF + qf[366] = sc[1] * sc[62]; + qr[366] = sc[53] * sc[64]; + + // reaction 362: CHF2 + F <=> CF2 + HF + qf[367] = sc[54] * sc[61]; + qr[367] = sc[53] * sc[64]; + + // reaction 363: CH3F + H <=> CH2F + H2 + qf[368] = sc[1] * sc[56]; + qr[368] = sc[0] * sc[60]; + + // reaction 364: CH2F2 + H <=> CHF2 + H2 + qf[369] = sc[1] * sc[57]; + qr[369] = sc[0] * sc[61]; + + // reaction 365: CH3F + H <=> CH3 + HF + qf[370] = sc[1] * sc[56]; + qr[370] = sc[12] * sc[53]; + + // reaction 366: CH2F2 + H <=> CH2F + HF + qf[371] = sc[1] * sc[57]; + qr[371] = sc[53] * sc[60]; + + // reaction 367: CHF3 + H <=> CHF2 + HF + qf[372] = sc[1] * sc[58]; + qr[372] = sc[53] * sc[61]; + + // reaction 368: CF4 + H <=> CF3 + HF + qf[373] = sc[1] * sc[59]; + qr[373] = sc[53] * sc[62]; + + // reaction 369: CF4 + H <=> CHF3 + F + qf[374] = sc[1] * sc[59]; + qr[374] = sc[54] * sc[58]; + + // reaction 370: CH3F + O <=> CH2F + OH + qf[375] = sc[2] * sc[56]; + qr[375] = sc[4] * sc[60]; + + // reaction 371: CH2F2 + O <=> CHF2 + OH + qf[376] = sc[2] * sc[57]; + qr[376] = sc[4] * sc[61]; + + // reaction 372: CHF3 + O <=> CF3 + OH + qf[377] = sc[2] * sc[58]; + qr[377] = sc[4] * sc[62]; + + // reaction 373: CH3F + OH <=> CH2F + H2O + qf[378] = sc[4] * sc[56]; + qr[378] = sc[5] * sc[60]; + + // reaction 374: CH2F2 + OH <=> CHF2 + H2O + qf[379] = sc[4] * sc[57]; + qr[379] = sc[5] * sc[61]; + + // reaction 375: CHF3 + OH <=> CF3 + H2O + qf[380] = sc[4] * sc[58]; + qr[380] = sc[5] * sc[62]; + + // reaction 376: CH2F + H2O2 <=> CH3F + HO2 + qf[381] = sc[7] * sc[60]; + qr[381] = sc[6] * sc[56]; + + // reaction 377: CHF2 + H2O2 <=> CH2F2 + HO2 + qf[382] = sc[7] * sc[61]; + qr[382] = sc[6] * sc[57]; + + // reaction 378: CF3 + H2O2 <=> CHF3 + HO2 + qf[383] = sc[7] * sc[62]; + qr[383] = sc[6] * sc[58]; + + // reaction 379: CH3 + CH3F <=> CH2F + CH4 + qf[384] = sc[12] * sc[56]; + qr[384] = sc[13] * sc[60]; + + // reaction 380: CH2F2 + CH3 <=> CH4 + CHF2 + qf[385] = sc[12] * sc[57]; + qr[385] = sc[13] * sc[61]; + + // reaction 381: CF3 + CH4 <=> CH3 + CHF3 + qf[386] = sc[13] * sc[62]; + qr[386] = sc[12] * sc[58]; + + // reaction 382: C2H3 + CH3F <=> C2H4 + CH2F + qf[387] = sc[23] * sc[56]; + qr[387] = sc[24] * sc[60]; + + // reaction 383: C2H3 + CH2F2 <=> C2H4 + CHF2 + qf[388] = sc[23] * sc[57]; + qr[388] = sc[24] * sc[61]; + + // reaction 384: C2H4 + CF3 <=> C2H3 + CHF3 + qf[389] = sc[24] * sc[62]; + qr[389] = sc[23] * sc[58]; + + // reaction 385: CF3 + CH3F <=> CH2F + CHF3 + qf[390] = sc[56] * sc[62]; + qr[390] = sc[58] * sc[60]; + + // reaction 386: CH2F + CH2F2 <=> CH3F + CHF2 + qf[391] = sc[57] * sc[60]; + qr[391] = sc[56] * sc[61]; + + // reaction 387: CF3 + CH2F2 <=> CHF2 + CHF3 + qf[392] = sc[57] * sc[62]; + qr[392] = sc[58] * sc[61]; + + // reaction 388: CH2F + CH3OH <=> CH3F + CH3O + qf[393] = sc[20] * sc[60]; + qr[393] = sc[19] * sc[56]; + + // reaction 389: CH3OH + CHF2 <=> CH2F2 + CH3O + qf[394] = sc[20] * sc[61]; + qr[394] = sc[19] * sc[57]; + + // reaction 390: CF3 + CH3OH <=> CH3O + CHF3 + qf[395] = sc[20] * sc[62]; + qr[395] = sc[19] * sc[58]; + + // reaction 391: CH2F + CH3OH <=> CH2OH + CH3F + qf[396] = sc[20] * sc[60]; + qr[396] = sc[18] * sc[56]; + + // reaction 392: CH3OH + CHF2 <=> CH2F2 + CH2OH + qf[397] = sc[20] * sc[61]; + qr[397] = sc[18] * sc[57]; + + // reaction 393: CF3 + CH3OH <=> CH2OH + CHF3 + qf[398] = sc[20] * sc[62]; + qr[398] = sc[18] * sc[58]; + + // reaction 394: CH2F + CH2O <=> CH3F + HCO + qf[399] = sc[17] * sc[60]; + qr[399] = sc[16] * sc[56]; + + // reaction 395: CH2O + CHF2 <=> CH2F2 + HCO + qf[400] = sc[17] * sc[61]; + qr[400] = sc[16] * sc[57]; + + // reaction 396: CF3 + CH2O <=> CHF3 + HCO + qf[401] = sc[17] * sc[62]; + qr[401] = sc[16] * sc[58]; + + // reaction 397: CH2F + HCO <=> CH3F + CO + qf[402] = sc[16] * sc[60]; + qr[402] = sc[14] * sc[56]; + + // reaction 398: CHF2 + HCO <=> CH2F2 + CO + qf[403] = sc[16] * sc[61]; + qr[403] = sc[14] * sc[57]; + + // reaction 399: CF3 + HCO <=> CHF3 + CO + qf[404] = sc[16] * sc[62]; + qr[404] = sc[14] * sc[58]; + + // reaction 400: CH2F + HCO <=> CH2CO + HF + qf[405] = sc[16] * sc[60]; + qr[405] = sc[28] * sc[53]; + + // reaction 401: CH2F + O2 => CHFO + H + O + qf[406] = sc[3] * sc[60]; + qr[406] = 0.0; + + // reaction 402: CHF2 + O2 => CF2O + H + O + qf[407] = sc[3] * sc[61]; + qr[407] = 0.0; + + // reaction 403: CF3 + O2 <=> CF3O + O + qf[408] = sc[3] * sc[62]; + qr[408] = sc[2] * sc[66]; + + // reaction 404: CH2F + HO2 => CHFO + H + OH + qf[409] = sc[6] * sc[60]; + qr[409] = 0.0; + + // reaction 405: CHF2 + HO2 => CF2O + H + OH + qf[410] = sc[6] * sc[61]; + qr[410] = 0.0; + + // reaction 406: CF3 + HO2 <=> CF3O + OH + qf[411] = sc[6] * sc[62]; + qr[411] = sc[4] * sc[66]; + + // reaction 407: CH2F + HO2 <=> CH3F + O2 + qf[412] = sc[6] * sc[60]; + qr[412] = sc[3] * sc[56]; + + // reaction 408: CHF2 + HO2 <=> CH2F2 + O2 + qf[413] = sc[6] * sc[61]; + qr[413] = sc[3] * sc[57]; + + // reaction 409: CF3 + HO2 <=> CHF3 + O2 + qf[414] = sc[6] * sc[62]; + qr[414] = sc[3] * sc[58]; + + // reaction 411: CF3O + H <=> CF2O + HF + qf[415] = sc[1] * sc[66]; + qr[415] = sc[53] * sc[67]; + + // reaction 412: CF3O + H2 => CF2O + H + HF + qf[416] = sc[0] * sc[66]; + qr[416] = 0.0; + + // reaction 413: CF3O + H2O => CF2O + HF + OH + qf[417] = sc[5] * sc[66]; + qr[417] = 0.0; + + // reaction 414: CF3O + CH4 => CF2O + CH3 + HF + qf[418] = sc[13] * sc[66]; + qr[418] = 0.0; + + // reaction 415: C2H6 + CF3O => C2H5 + CF2O + HF + qf[419] = sc[26] * sc[66]; + qr[419] = 0.0; + + // reaction 416: C2H4 + CF3O => C2H3 + CF2O + HF + qf[420] = sc[24] * sc[66]; + qr[420] = 0.0; + + // reaction 417: CF3O + CH2O => CF2O + HCO + HF + qf[421] = sc[17] * sc[66]; + qr[421] = 0.0; + + // reaction 418: CF3O + HCO => CF2O + CO + HF + qf[422] = sc[16] * sc[66]; + qr[422] = 0.0; + + // reaction 419: CHF + O2 <=> CHFO + O + qf[423] = sc[3] * sc[63]; + qr[423] = sc[2] * sc[68]; + + // reaction 420: CF2 + O2 <=> CF2O + O + qf[424] = sc[3] * sc[64]; + qr[424] = sc[2] * sc[67]; + + // reaction 421: CHF + O <=> CO + HF + qf[425] = sc[2] * sc[63]; + qr[425] = sc[14] * sc[53]; + + // reaction 422: CF2 + O <=> CFO + F + qf[426] = sc[2] * sc[64]; + qr[426] = sc[54] * sc[69]; + + // reaction 423: CHF + OH <=> CHFO + H + qf[427] = sc[4] * sc[63]; + qr[427] = sc[1] * sc[68]; + + // reaction 424: CF2 + OH <=> CF2O + H + qf[428] = sc[4] * sc[64]; + qr[428] = sc[1] * sc[67]; + + // reaction 425: CHF + OH <=> HCO + HF + qf[429] = sc[4] * sc[63]; + qr[429] = sc[16] * sc[53]; + + // reaction 426: CF2 + OH <=> CFO + HF + qf[430] = sc[4] * sc[64]; + qr[430] = sc[53] * sc[69]; + + // reaction 427: CHF + HO2 <=> CHFO + OH + qf[431] = sc[6] * sc[63]; + qr[431] = sc[4] * sc[68]; + + // reaction 428: CF2 + HO2 <=> CF2O + OH + qf[432] = sc[6] * sc[64]; + qr[432] = sc[4] * sc[67]; + + // reaction 429: CHF + HO2 <=> CH2F + O2 + qf[433] = sc[6] * sc[63]; + qr[433] = sc[3] * sc[60]; + + // reaction 430: CF2 + HO2 <=> CHF2 + O2 + qf[434] = sc[6] * sc[64]; + qr[434] = sc[3] * sc[61]; + + // reaction 431: CHF + H2O <=> CH2O + HF + qf[435] = sc[5] * sc[63]; + qr[435] = sc[17] * sc[53]; + + // reaction 432: CF2 + H2O <=> CHFO + HF + qf[436] = sc[5] * sc[64]; + qr[436] = sc[53] * sc[68]; + + // reaction 434: CF2 + H <=> CF + HF + qf[437] = sc[1] * sc[64]; + qr[437] = sc[53] * sc[65]; + + // reaction 435: CH2O + CHF <=> CH2F + HCO + qf[438] = sc[17] * sc[63]; + qr[438] = sc[16] * sc[60]; + + // reaction 436: CH2O + CHF <=> CH2CO + HF + qf[439] = sc[17] * sc[63]; + qr[439] = sc[28] * sc[53]; + + // reaction 437: CF2 + CH2O <=> CHF2 + HCO + qf[440] = sc[17] * sc[64]; + qr[440] = sc[16] * sc[61]; + + // reaction 438: CHF + HCO <=> CH2F + CO + qf[441] = sc[16] * sc[63]; + qr[441] = sc[14] * sc[60]; + + // reaction 439: CF2 + HCO <=> CHF2 + CO + qf[442] = sc[16] * sc[64]; + qr[442] = sc[14] * sc[61]; + + // reaction 440: CF + O2 <=> CFO + O + qf[443] = sc[3] * sc[65]; + qr[443] = sc[2] * sc[69]; + + // reaction 441: CF + H2O <=> CHFO + H + qf[444] = sc[5] * sc[65]; + qr[444] = sc[1] * sc[68]; + + // reaction 442: CF + H <=> C + HF + qf[445] = sc[1] * sc[65]; + qr[445] = sc[8] * sc[53]; + + // reaction 443: CF + O <=> CO + F + qf[446] = sc[2] * sc[65]; + qr[446] = sc[14] * sc[54]; + + // reaction 444: CF + OH <=> CO + HF + qf[447] = sc[4] * sc[65]; + qr[447] = sc[14] * sc[53]; + + // reaction 445: CF + HO2 => CFO + OH + qf[448] = sc[6] * sc[65]; + qr[448] = 0.0; + + // reaction 446: C2H4 + CF => C2H2 + CH2F + qf[449] = sc[24] * sc[65]; + qr[449] = 0.0; + + // reaction 447: CF + CH2O => CHF + HCO + qf[450] = sc[17] * sc[65]; + qr[450] = 0.0; + + // reaction 448: CF + HCO => CHF + CO + qf[451] = sc[16] * sc[65]; + qr[451] = 0.0; + + // reaction 450: CFO + F <=> CF2O + qf[452] = sc[54] * sc[69]; + qr[452] = sc[67]; + + // reaction 451: CHFO + H <=> CFO + H2 + qf[453] = sc[1] * sc[68]; + qr[453] = sc[0] * sc[69]; + + // reaction 452: CF2O + H <=> CFO + HF + qf[454] = sc[1] * sc[67]; + qr[454] = sc[53] * sc[69]; + + // reaction 453: CF2O + H <=> CFO + HF + qf[455] = sc[1] * sc[67]; + qr[455] = sc[53] * sc[69]; + + // reaction 454: CF2O + H <=> CFO + HF + qf[456] = sc[1] * sc[67]; + qr[456] = sc[53] * sc[69]; + + // reaction 455: CF2O + H2O => CO2 + 2 HF + qf[457] = sc[5] * sc[67]; + qr[457] = 0.0; + + // reaction 456: CHFO + O <=> CFO + OH + qf[458] = sc[2] * sc[68]; + qr[458] = sc[4] * sc[69]; + + // reaction 457: CHFO + OH <=> CFO + H2O + qf[459] = sc[4] * sc[68]; + qr[459] = sc[5] * sc[69]; + + // reaction 458: CF2O + OH => CO2 + F + HF + qf[460] = sc[4] * sc[67]; + qr[460] = 0.0; + + // reaction 459: CFO + H2O2 <=> CHFO + HO2 + qf[461] = sc[7] * sc[69]; + qr[461] = sc[6] * sc[68]; + + // reaction 460: CH3 + CHFO <=> CFO + CH4 + qf[462] = sc[12] * sc[68]; + qr[462] = sc[13] * sc[69]; + + // reaction 461: CH2F + CHFO <=> CFO + CH3F + qf[463] = sc[60] * sc[68]; + qr[463] = sc[56] * sc[69]; + + // reaction 462: CHF2 + CHFO <=> CFO + CH2F2 + qf[464] = sc[61] * sc[68]; + qr[464] = sc[57] * sc[69]; + + // reaction 463: CF3 + CHFO <=> CFO + CHF3 + qf[465] = sc[62] * sc[68]; + qr[465] = sc[58] * sc[69]; + + // reaction 464: C2H3 + CHFO <=> C2H4 + CFO + qf[466] = sc[23] * sc[68]; + qr[466] = sc[24] * sc[69]; + + // reaction 465: CFO + O <=> CO2 + F + qf[467] = sc[2] * sc[69]; + qr[467] = sc[15] * sc[54]; + + // reaction 466: CFO + OH <=> CO2 + HF + qf[468] = sc[4] * sc[69]; + qr[468] = sc[15] * sc[53]; + + // reaction 467: CFO + HO2 => CO2 + F + OH + qf[469] = sc[6] * sc[69]; + qr[469] = 0.0; + + // reaction 468: CFO + CH3 <=> CH2CO + HF + qf[470] = sc[12] * sc[69]; + qr[470] = sc[28] * sc[53]; + + // reaction 469: 2 CFO <=> CF2O + CO + qf[471] = (sc[69] * sc[69]); + qr[471] = sc[14] * sc[67]; + + // reaction 470: CH2F + CH3 <=> C2H4 + HF + qf[472] = sc[12] * sc[60]; + qr[472] = sc[24] * sc[53]; + + // reaction 471: CH2(S) + CH3F <=> C2H4 + HF + qf[473] = sc[11] * sc[56]; + qr[473] = sc[24] * sc[53]; + + // reaction 472: CH4 + CHF <=> C2H4 + HF + qf[474] = sc[13] * sc[63]; + qr[474] = sc[24] * sc[53]; + + // reaction 473: CH2F + CH3 <=> CH4 + CHF + qf[475] = sc[12] * sc[60]; + qr[475] = sc[13] * sc[63]; + + // reaction 474: 2 CH2F <=> CH3F + CHF + qf[476] = (sc[60] * sc[60]); + qr[476] = sc[56] * sc[63]; + + // reaction 475: CH2F + CHF2 <=> CH2F2 + CHF + qf[477] = sc[60] * sc[61]; + qr[477] = sc[57] * sc[63]; + + // reaction 476: CF3 + CH2F <=> CHF + CHF3 + qf[478] = sc[60] * sc[62]; + qr[478] = sc[58] * sc[63]; + + // reaction 477: CH3 + CHF2 <=> CF2 + CH4 + qf[479] = sc[12] * sc[61]; + qr[479] = sc[13] * sc[64]; + + // reaction 478: CH2F + CHF2 <=> CF2 + CH3F + qf[480] = sc[60] * sc[61]; + qr[480] = sc[56] * sc[64]; + + // reaction 479: 2 CHF2 <=> CF2 + CH2F2 + qf[481] = (sc[61] * sc[61]); + qr[481] = sc[57] * sc[64]; + + // reaction 480: CF3 + CHF2 <=> CF2 + CHF3 + qf[482] = sc[61] * sc[62]; + qr[482] = sc[58] * sc[64]; + + // reaction 481: CH2(S) + CHF <=> C2H2 + HF + qf[483] = sc[11] * sc[63]; + qr[483] = sc[22] * sc[53]; + + // reaction 482: CH2 + CH2F <=> C2H4 + F + qf[484] = sc[10] * sc[60]; + qr[484] = sc[24] * sc[54]; + + // reaction 483: CH2(S) + CH2F <=> C2H4 + F + qf[485] = sc[11] * sc[60]; + qr[485] = sc[24] * sc[54]; + + // reaction 484: F + HCCO <=> CHF + CO + qf[486] = sc[27] * sc[54]; + qr[486] = sc[14] * sc[63]; + + // reaction 485: CH4 + F <=> CH3 + HF + qf[487] = sc[13] * sc[54]; + qr[487] = sc[12] * sc[53]; + + // reaction 486: CH3F + F <=> CH2F + HF + qf[488] = sc[54] * sc[56]; + qr[488] = sc[53] * sc[60]; + + // reaction 487: CH2F2 + F <=> CHF2 + HF + qf[489] = sc[54] * sc[57]; + qr[489] = sc[53] * sc[61]; + + // reaction 488: CHF3 + F <=> CF3 + HF + qf[490] = sc[54] * sc[58]; + qr[490] = sc[53] * sc[62]; + + // reaction 489: CH3OH + F <=> CH3O + HF + qf[491] = sc[20] * sc[54]; + qr[491] = sc[19] * sc[53]; + + // reaction 490: CH3OH + F <=> CH2OH + HF + qf[492] = sc[20] * sc[54]; + qr[492] = sc[18] * sc[53]; + + // reaction 491: CH2O + F <=> HCO + HF + qf[493] = sc[17] * sc[54]; + qr[493] = sc[16] * sc[53]; + + // reaction 492: CHFO + F <=> CFO + HF + qf[494] = sc[54] * sc[68]; + qr[494] = sc[53] * sc[69]; + + // reaction 493: CH3O + F <=> CH2O + HF + qf[495] = sc[19] * sc[54]; + qr[495] = sc[17] * sc[53]; + + // reaction 494: F + HCO <=> CO + HF + qf[496] = sc[16] * sc[54]; + qr[496] = sc[14] * sc[53]; + + // reaction 495: C2H6 + F <=> C2H5 + HF + qf[497] = sc[26] * sc[54]; + qr[497] = sc[25] * sc[53]; + + // reaction 496: C2H4 + F <=> C2H3 + HF + qf[498] = sc[24] * sc[54]; + qr[498] = sc[23] * sc[53]; + + // reaction 497: C2H3 + F <=> C2H2 + HF + qf[499] = sc[23] * sc[54]; + qr[499] = sc[22] * sc[53]; + + // reaction 499: CF4 + CH3 <=> CF3 + CH3F + qf[500] = sc[12] * sc[59]; + qr[500] = sc[56] * sc[62]; + + // reaction 500: CF3O + CO <=> CF3 + CO2 + qf[501] = sc[14] * sc[66]; + qr[501] = sc[15] * sc[62]; + + // reaction 501: CF2 + CFO <=> CF3 + CO + qf[502] = sc[64] * sc[69]; + qr[502] = sc[14] * sc[62]; + + // reaction 503: F2 + H <=> F + HF + qf[503] = sc[1] * sc[55]; + qr[503] = sc[53] * sc[54]; + + // reaction 504: CF3 + F2 <=> CF4 + F + qf[504] = sc[55] * sc[62]; + qr[504] = sc[54] * sc[59]; + + // reaction 505: CH3 + F2 <=> CH3F + F + qf[505] = sc[12] * sc[55]; + qr[505] = sc[54] * sc[56]; + + // reaction 506: CF2 + F2 <=> CF3 + F + qf[506] = sc[55] * sc[64]; + qr[506] = sc[54] * sc[62]; + + // reaction 507: CFO + F2 <=> CF2O + F + qf[507] = sc[55] * sc[69]; + qr[507] = sc[54] * sc[67]; + + // reaction 508: F2 + H2 <=> F + H + HF + qf[508] = sc[0] * sc[55]; + qr[508] = sc[1] * sc[53] * sc[54]; + + // reaction 509: CO + F2 <=> CFO + F + qf[509] = sc[14] * sc[55]; + qr[509] = sc[54] * sc[69]; + + // reaction 510: C + F2 <=> CF + F + qf[510] = sc[8] * sc[55]; + qr[510] = sc[54] * sc[65]; + + // reaction 511: CF + F2 <=> CF2 + F + qf[511] = sc[55] * sc[65]; + qr[511] = sc[54] * sc[64]; + + // reaction 512: CH4 + F2 <=> CH3 + F + HF + qf[512] = sc[13] * sc[55]; + qr[512] = sc[12] * sc[53] * sc[54]; + + // reaction 513: F2 + OH <=> F + HF + O + qf[513] = sc[4] * sc[55]; + qr[513] = sc[2] * sc[53] * sc[54]; + + // reaction 514: C3H8 + F <=> HF + nC3H7 + qf[514] = sc[50] * sc[54]; + qr[514] = sc[53] * sc[71]; + + // reaction 515: C3H8 + F <=> HF + iC3H7 + qf[515] = sc[50] * sc[54]; + qr[515] = sc[53] * sc[70]; + + // reaction 516: C3H8 + CF3 <=> CHF3 + nC3H7 + qf[516] = sc[50] * sc[62]; + qr[516] = sc[58] * sc[71]; + + // reaction 517: C3H8 + CF3 <=> CHF3 + iC3H7 + qf[517] = sc[50] * sc[62]; + qr[517] = sc[58] * sc[70]; + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 72; ++i) { + mixture += sc[i]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[72]; + gibbs(g_RT, T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + amrex::Real refC = 101325 / 8.31446 * invT; + amrex::Real refCinv = 1 / refC; + + // Evaluate the kfs + amrex::Real k_f, Corr; + amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; + + // reaction 0: 2 O + M <=> O2 + M + k_f = 120000 * exp((-1) * logT); + Corr = mixture + (1.4) * sc[0] + (14.4) * sc[5] + sc[13] + (0.75) * sc[14] + + (2.6) * sc[15] + (2) * sc[26] + (-0.17) * sc[48]; + qf[32] *= Corr * k_f; + qr[32] *= Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC); + // reaction 1: H + O + M <=> OH + M + k_f = 500000 * exp((-1) * logT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[33] *= Corr * k_f; + qr[33] *= Corr * k_f * exp(-(g_RT[1] + g_RT[2] - g_RT[4])) * (refC); + // reaction 2: H2 + O <=> H + OH + k_f = 0.0387 * exp((2.7) * logT - (3150.13632793755) * invT); + qf[61] *= k_f; + qr[61] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[2] - g_RT[4])); + // reaction 3: HO2 + O <=> O2 + OH + k_f = 20000000; + qf[62] *= k_f; + qr[62] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6])); + // reaction 4: H2O2 + O <=> HO2 + OH + k_f = 9.63 * exp((2) * logT - (2012.86666321888) * invT); + qf[63] *= k_f; + qr[63] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[6] + g_RT[7])); + // reaction 5: CH + O <=> CO + H + k_f = 57000000; + qf[64] *= k_f; + qr[64] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[9] - g_RT[14])); + // reaction 6: CH2 + O <=> H + HCO + k_f = 80000000; + qf[65] *= k_f; + qr[65] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[10] - g_RT[16])); + // reaction 7: CH2(S) + O <=> CO + H2 + k_f = 15000000; + qf[66] *= k_f; + qr[66] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[11] - g_RT[14])); + // reaction 8: CH2(S) + O <=> H + HCO + k_f = 15000000; + qf[67] *= k_f; + qr[67] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[11] - g_RT[16])); + // reaction 9: CH3 + O <=> CH2O + H + k_f = 50600000; + qf[68] *= k_f; + qr[68] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[12] - g_RT[17])); + // reaction 10: CH4 + O <=> CH3 + OH + k_f = 1020 * exp((1.5) * logT - (4327.66332592059) * invT); + qf[69] *= k_f; + qr[69] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[12] + g_RT[13])); + // reaction 11: CO + O (+M) <=> CO2 (+M) + k_f = 18000 * exp(-(1200.17174794426) * invT); + Corr = mixture + sc[0] + (5) * sc[3] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + (2.5) * sc[15] + (2) * sc[26] + (-0.5) * sc[48]; + redP = Corr / k_f * 602 * exp(-(1509.64999741416) * invT); + Corr = redP / (1. + redP); + qf[26] *= Corr * k_f; + qr[26] *= Corr * k_f * exp(-(g_RT[2] + g_RT[14] - g_RT[15])) * (refC); + // reaction 12: HCO + O <=> CO + OH + k_f = 30000000; + qf[70] *= k_f; + qr[70] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[14] + g_RT[16])); + // reaction 13: HCO + O <=> CO2 + H + k_f = 30000000; + qf[71] *= k_f; + qr[71] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[15] + g_RT[16])); + // reaction 14: CH2O + O <=> HCO + OH + k_f = 39000000 * exp(-(1781.38699694871) * invT); + qf[72] *= k_f; + qr[72] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[16] + g_RT[17])); + // reaction 15: CH2OH + O <=> CH2O + OH + k_f = 10000000; + qf[73] *= k_f; + qr[73] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[18])); + // reaction 16: CH3O + O <=> CH2O + OH + k_f = 10000000; + qf[74] *= k_f; + qr[74] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[19])); + // reaction 17: CH3OH + O <=> CH2OH + OH + k_f = 0.388 * exp((2.5) * logT - (1559.97166399463) * invT); + qf[75] *= k_f; + qr[75] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[18] + g_RT[20])); + // reaction 18: CH3OH + O <=> CH3O + OH + k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); + qf[76] *= k_f; + qr[76] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[19] + g_RT[20])); + // reaction 19: C2H + O <=> CH + CO + k_f = 50000000; + qf[77] *= k_f; + qr[77] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[14] + g_RT[21])); + // reaction 20: C2H2 + O <=> H + HCCO + k_f = 13.5 * exp((2) * logT - (956.111665028967) * invT); + qf[78] *= k_f; + qr[78] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[22] - g_RT[27])); + // reaction 21: C2H2 + O <=> C2H + OH + k_f = 46000000000000 * exp((-1.41) * logT - (14568.1224750466) * invT); + qf[79] *= k_f; + qr[79] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[21] + g_RT[22])); + // reaction 22: C2H2 + O <=> CH2 + CO + k_f = 6.94 * exp((2) * logT - (956.111665028967) * invT); + qf[80] *= k_f; + qr[80] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[14] + g_RT[22])); + // reaction 23: C2H3 + O <=> CH2CO + H + k_f = 30000000; + qf[81] *= k_f; + qr[81] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[23] - g_RT[28])); + // reaction 24: C2H4 + O <=> CH3 + HCO + k_f = 12.5 * exp((1.83) * logT - (110.707666477038) * invT); + qf[82] *= k_f; + qr[82] *= k_f * exp(-(g_RT[2] - g_RT[12] - g_RT[16] + g_RT[24])); + // reaction 25: C2H5 + O <=> CH2O + CH3 + k_f = 22400000; + qf[83] *= k_f; + qr[83] *= k_f * exp(-(g_RT[2] - g_RT[12] - g_RT[17] + g_RT[25])); + // reaction 26: C2H6 + O <=> C2H5 + OH + k_f = 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); + qf[84] *= k_f; + qr[84] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[25] + g_RT[26])); + // reaction 27: HCCO + O <=> 2 CO + H + k_f = 100000000; + qf[85] *= k_f; + qr[85] *= k_f * exp(-(-g_RT[1] + g_RT[2] - 2.000000 * g_RT[14] + g_RT[27])) * + (refCinv); + // reaction 28: CH2CO + O <=> HCCO + OH + k_f = 10000000 * exp(-(4025.73332643776) * invT); + qf[86] *= k_f; + qr[86] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[27] + g_RT[28])); + // reaction 29: CH2CO + O <=> CH2 + CO2 + k_f = 1750000 * exp(-(679.342498836372) * invT); + qf[87] *= k_f; + qr[87] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[15] + g_RT[28])); + // reaction 30: CO + O2 <=> CO2 + O + k_f = 2500000 * exp(-(24053.7566254656) * invT); + qf[88] *= k_f; + qr[88] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[14] - g_RT[15])); + // reaction 31: CH2O + O2 <=> HCO + HO2 + k_f = 100000000 * exp(-(20128.6666321888) * invT); + qf[89] *= k_f; + qr[89] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[16] + g_RT[17])); + // reaction 32: H + O2 + M <=> HO2 + M + k_f = 2800000 * exp((-0.86) * logT); + Corr = mixture + (-1) * sc[3] + (-1) * sc[5] + (-0.25) * sc[14] + + (0.5) * sc[15] + (0.5) * sc[26] + (-1) * sc[47] + (-1) * sc[48]; + qf[34] *= Corr * k_f; + qr[34] *= Corr * k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); + // reaction 33: H + O2 + O2 <=> HO2 + O2 + k_f = 20800000 * exp((-1.24) * logT); + qf[35] *= k_f; + qr[35] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); + // reaction 34: H + O2 + H2O <=> HO2 + H2O + k_f = 11260000 * exp((-0.76) * logT); + qf[36] *= k_f; + qr[36] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); + // reaction 35: H + O2 + N2 <=> HO2 + N2 + k_f = 26000000 * exp((-1.24) * logT); + qf[37] *= k_f; + qr[37] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); + // reaction 36: H + O2 + AR <=> HO2 + AR + k_f = 700000 * exp((-0.8) * logT); + qf[38] *= k_f; + qr[38] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); + // reaction 37: H + O2 <=> O + OH + k_f = 26500000000 * exp((-0.6707) * logT - (8575.31520197823) * invT); + qf[90] *= k_f; + qr[90] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4])); + // reaction 38: 2 H + M <=> H2 + M + k_f = 1000000 * exp((-1) * logT); + Corr = mixture + (-1) * sc[0] + (-1) * sc[5] + sc[13] + (-1) * sc[15] + + (2) * sc[26] + (-0.37) * sc[48]; + qf[39] *= Corr * k_f; + qr[39] *= Corr * k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); + // reaction 39: 2 H + H2 <=> H2 + H2 + k_f = 90000 * exp((-0.6) * logT); + qf[40] *= k_f; + qr[40] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); + // reaction 40: 2 H + H2O <=> H2 + H2O + k_f = 60000000 * exp((-1.25) * logT); + qf[41] *= k_f; + qr[41] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); + // reaction 41: 2 H + CO2 <=> H2 + CO2 + k_f = 550000000 * exp((-2) * logT); + qf[42] *= k_f; + qr[42] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); + // reaction 42: H + OH + M <=> H2O + M + k_f = 22000000000 * exp((-2) * logT); + Corr = mixture + (-0.27) * sc[0] + (2.65) * sc[5] + sc[13] + (2) * sc[26] + + (-0.62) * sc[48]; + qf[43] *= Corr * k_f; + qr[43] *= Corr * k_f * exp(-(g_RT[1] + g_RT[4] - g_RT[5])) * (refC); + // reaction 43: H + HO2 <=> H2O + O + k_f = 3970000 * exp(-(337.658382754967) * invT); + qf[91] *= k_f; + qr[91] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[5] + g_RT[6])); + // reaction 44: H + HO2 <=> H2 + O2 + k_f = 44800000 * exp(-(537.435399079441) * invT); + qf[92] *= k_f; + qr[92] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] + g_RT[6])); + // reaction 45: H + HO2 <=> 2 OH + k_f = 84000000 * exp(-(319.542582785997) * invT); + qf[93] *= k_f; + qr[93] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[4] + g_RT[6])); + // reaction 46: H + H2O2 <=> H2 + HO2 + k_f = 12.1 * exp((2) * logT - (2616.72666218454) * invT); + qf[94] *= k_f; + qr[94] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[6] + g_RT[7])); + // reaction 47: H + H2O2 <=> H2O + OH + k_f = 10000000 * exp(-(1811.57999689699) * invT); + qf[95] *= k_f; + qr[95] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[5] + g_RT[7])); + // reaction 48: CH + H <=> C + H2 + k_f = 165000000; + qf[96] *= k_f; + qr[96] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[8] + g_RT[9])); + // reaction 49: CH2 + H (+M) <=> CH3 (+M) + k_f = 600000000; + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 104000000000000 * + exp(-2.76 * logT - (805.146665287552) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.438) * exp(-T * 0.010989010989011) + + 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[0] *= Corr * k_f; + qr[0] *= Corr * k_f * exp(-(g_RT[1] + g_RT[10] - g_RT[12])) * (refC); + // reaction 50: CH2(S) + H <=> CH + H2 + k_f = 30000000; + qf[97] *= k_f; + qr[97] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[11])); + // reaction 51: CH3 + H (+M) <=> CH4 (+M) + k_f = 13900000000 * exp((-0.534) * logT - (269.72413287133) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + (2) * sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 2.62e+21 * exp(-4.76 * logT - (1227.84866456352) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.217) * exp(-T * 0.0135135135135135) + + 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[1] *= Corr * k_f; + qr[1] *= Corr * k_f * exp(-(g_RT[1] + g_RT[12] - g_RT[13])) * (refC); + // reaction 52: CH4 + H <=> CH3 + H2 + k_f = 660 * exp((1.62) * logT - (5454.86865732316) * invT); + qf[98] *= k_f; + qr[98] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[12] + g_RT[13])); + // reaction 53: H + HCO (+M) <=> CH2O (+M) + k_f = 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = + Corr / k_f * 2470000000000 * exp(-2.57 * logT - (213.867082967006) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2176) * exp(-T * 0.003690036900369) + + 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[2] *= Corr * k_f; + qr[2] *= Corr * k_f * exp(-(g_RT[1] + g_RT[16] - g_RT[17])) * (refC); + // reaction 54: H + HCO <=> CO + H2 + k_f = 73400000; + qf[99] *= k_f; + qr[99] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[14] + g_RT[16])); + // reaction 55: CH2O + H (+M) <=> CH2OH (+M) + k_f = 540000 * exp((0.454) * logT - (1811.57999689699) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = Corr / k_f * 1.27e+20 * exp(-4.82 * logT - (3286.00482770482) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2813) * exp(-T * 0.00970873786407767) + + 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[3] *= Corr * k_f; + qr[3] *= Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[18])) * (refC); + // reaction 56: CH2O + H (+M) <=> CH3O (+M) + k_f = 540000 * exp((0.454) * logT - (1308.36333109227) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = Corr / k_f * 2.2e+18 * exp(-4.8 * logT - (2797.88466187424) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.242) * exp(-T * 0.0106382978723404) + + 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[4] *= Corr * k_f; + qr[4] *= Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[19])) * (refC); + // reaction 57: CH2O + H <=> H2 + HCO + k_f = 57.4 * exp((1.9) * logT - (1379.82009763654) * invT); + qf[100] *= k_f; + qr[100] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[16] + g_RT[17])); + // reaction 58: CH2OH + H (+M) <=> CH3OH (+M) + k_f = 1055000 * exp((0.5) * logT - (43.2766332592059) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = Corr / k_f * 4.36e+19 * exp(-4.65 * logT - (2556.34066228798) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4) * exp(-T * 0.01) + 0.6 * exp(-T * 1.11111111111111e-05) + + exp(-10000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[5] *= Corr * k_f; + qr[5] *= Corr * k_f * exp(-(g_RT[1] + g_RT[18] - g_RT[20])) * (refC); + // reaction 59: CH2OH + H <=> CH2O + H2 + k_f = 20000000; + qf[101] *= k_f; + qr[101] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[18])); + // reaction 60: CH2OH + H <=> CH3 + OH + k_f = 165000 * exp((0.65) * logT - (-142.91353308854) * invT); + qf[102] *= k_f; + qr[102] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[18])); + // reaction 61: CH2OH + H <=> CH2(S) + H2O + k_f = 32800000 * exp((-0.09) * logT - (306.962166140879) * invT); + qf[103] *= k_f; + qr[103] *= k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[18])); + // reaction 62: CH3O + H (+M) <=> CH3OH (+M) + k_f = 2430000 * exp((0.515) * logT - (25.160833290236) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = Corr / k_f * 4.66e+29 * exp(-7.44 * logT - (7085.29065453045) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3) * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + + exp(-10000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[6] *= Corr * k_f; + qr[6] *= Corr * k_f * exp(-(g_RT[1] + g_RT[19] - g_RT[20])) * (refC); + // reaction 63: CH3O + H <=> CH2OH + H + k_f = 41.5 * exp((1.63) * logT - (968.188865008281) * invT); + qf[104] *= k_f; + qr[104] *= k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[18] + g_RT[19])); + // reaction 64: CH3O + H <=> CH2O + H2 + k_f = 20000000; + qf[105] *= k_f; + qr[105] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[19])); + // reaction 65: CH3O + H <=> CH3 + OH + k_f = 1500000 * exp((0.5) * logT - (-55.3538332385192) * invT); + qf[106] *= k_f; + qr[106] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[19])); + // reaction 66: CH3O + H <=> CH2(S) + H2O + k_f = 262000000 * exp((-0.23) * logT - (538.44183241105) * invT); + qf[107] *= k_f; + qr[107] *= k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[19])); + // reaction 67: CH3OH + H <=> CH2OH + H2 + k_f = 17 * exp((2.1) * logT - (2450.66516246898) * invT); + qf[108] *= k_f; + qr[108] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[18] + g_RT[20])); + // reaction 68: CH3OH + H <=> CH3O + H2 + k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); + qf[109] *= k_f; + qr[109] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[19] + g_RT[20])); + // reaction 69: C2H + H (+M) <=> C2H2 (+M) + k_f = 100000000000 * exp((-1) * logT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 3.75e+21 * exp(-4.8 * logT - (956.111665028967) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3536) * exp(-T * 0.00757575757575758) + + 0.6464 * exp(-T * 0.000760456273764259) + exp(-5566 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[7] *= Corr * k_f; + qr[7] *= Corr * k_f * exp(-(g_RT[1] + g_RT[21] - g_RT[22])) * (refC); + // reaction 70: C2H2 + H (+M) <=> C2H3 (+M) + k_f = 5600000 * exp(-(1207.71999793133) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 3.8e+28 * exp(-7.27 * logT - (3633.22432711008) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2493) * exp(-T * 0.0101522842639594) + + 0.7507 * exp(-T * 0.000768049155145929) + exp(-4167 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[8] *= Corr * k_f; + qr[8] *= Corr * k_f * exp(-(g_RT[1] + g_RT[22] - g_RT[23])) * (refC); + // reaction 71: C2H3 + H (+M) <=> C2H4 (+M) + k_f = 6080000 * exp((0.27) * logT - (140.900666425322) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.67933047167) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.218) * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[9] *= Corr * k_f; + qr[9] *= Corr * k_f * exp(-(g_RT[1] + g_RT[23] - g_RT[24])) * (refC); + // reaction 72: C2H3 + H <=> C2H2 + H2 + k_f = 30000000; + qf[110] *= k_f; + qr[110] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[22] + g_RT[23])); + // reaction 73: C2H4 + H (+M) <=> C2H5 (+M) + k_f = 540000 * exp((0.454) * logT - (915.85433176459) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 6e+29 * exp(-7.62 * logT - (3507.4201606589) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.0247000000000001) * exp(-T * 0.00476190476190476) + + 0.9753 * exp(-T * 0.00101626016260163) + exp(-4374 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[10] *= Corr * k_f; + qr[10] *= Corr * k_f * exp(-(g_RT[1] + g_RT[24] - g_RT[25])) * (refC); + // reaction 74: C2H4 + H <=> C2H3 + H2 + k_f = 1.325 * exp((2.53) * logT - (6159.37198944977) * invT); + qf[111] *= k_f; + qr[111] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[23] + g_RT[24])); + // reaction 75: C2H5 + H (+M) <=> C2H6 (+M) + k_f = 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3364.00341090455) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.1578) * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[11] *= Corr * k_f; + qr[11] *= Corr * k_f * exp(-(g_RT[1] + g_RT[25] - g_RT[26])) * (refC); + // reaction 76: C2H5 + H <=> C2H4 + H2 + k_f = 2000000; + qf[112] *= k_f; + qr[112] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[24] + g_RT[25])); + // reaction 77: C2H6 + H <=> C2H5 + H2 + k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); + qf[113] *= k_f; + qr[113] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[25] + g_RT[26])); + // reaction 78: H + HCCO <=> CH2(S) + CO + k_f = 100000000; + qf[114] *= k_f; + qr[114] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[14] + g_RT[27])); + // reaction 79: CH2CO + H <=> H2 + HCCO + k_f = 50000000 * exp(-(4025.73332643776) * invT); + qf[115] *= k_f; + qr[115] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[27] + g_RT[28])); + // reaction 80: CH2CO + H <=> CH3 + CO + k_f = 11300000 * exp(-(1725.02673037858) * invT); + qf[116] *= k_f; + qr[116] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[14] + g_RT[28])); + // reaction 81: H + HCCOH <=> CH2CO + H + k_f = 10000000; + qf[117] *= k_f; + qr[117] *= k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[28] + g_RT[29])); + // reaction 82: CO + H2 (+M) <=> CH2O (+M) + k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 5.07e+15 * exp(-3.42 * logT - (42446.3257606281) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.0679999999999999) * exp(-T * 0.0050761421319797) + + 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[12] *= Corr * k_f; + qr[12] *= Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[17])) * (refC); + // reaction 83: H2 + OH <=> H + H2O + k_f = 216 * exp((1.51) * logT - (1726.03316371019) * invT); + qf[118] *= k_f; + qr[118] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[4] - g_RT[5])); + // reaction 84: 2 OH (+M) <=> H2O2 (+M) + k_f = 74000000 * exp((-0.37) * logT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 2300000 * exp(-0.9 * logT - (-855.468331868023) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2654) * exp(-T * 0.0106382978723404) + + 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[13] *= Corr * k_f; + qr[13] *= Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[7])) * (refC); + // reaction 85: 2 OH <=> H2O + O + k_f = 0.0357 * exp((2.4) * logT - (-1061.78716484796) * invT); + qf[119] *= k_f; + qr[119] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[4] - g_RT[5])); + // reaction 86: HO2 + OH <=> H2O + O2 + k_f = 14500000 * exp(-(-251.60833290236) * invT); + qf[120] *= k_f; + qr[120] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])); + // reaction 87: H2O2 + OH <=> H2O + HO2 + k_f = 2000000 * exp(-(214.873516298615) * invT); + qf[121] *= k_f; + qr[121] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); + // reaction 88: H2O2 + OH <=> H2O + HO2 + k_f = 1700000000000 * exp(-(14799.6021413168) * invT); + qf[122] *= k_f; + qr[122] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); + // reaction 89: C + OH <=> CO + H + k_f = 50000000; + qf[123] *= k_f; + qr[123] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[8] - g_RT[14])); + // reaction 90: CH + OH <=> H + HCO + k_f = 30000000; + qf[124] *= k_f; + qr[124] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[9] - g_RT[16])); + // reaction 91: CH2 + OH <=> CH2O + H + k_f = 20000000; + qf[125] *= k_f; + qr[125] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[10] - g_RT[17])); + // reaction 92: CH2 + OH <=> CH + H2O + k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); + qf[126] *= k_f; + qr[126] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[9] + g_RT[10])); + // reaction 93: CH2(S) + OH <=> CH2O + H + k_f = 30000000; + qf[127] *= k_f; + qr[127] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[11] - g_RT[17])); + // reaction 94: CH3 + OH (+M) <=> CH3OH (+M) + k_f = 2790000000000 * exp((-1.43) * logT - (669.278165520277) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = Corr / k_f * 4e+24 * exp(-5.92 * logT - (1580.10033062682) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.588) * exp(-T * 0.00512820512820513) + + 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[14] *= Corr * k_f; + qr[14] *= Corr * k_f * exp(-(g_RT[4] + g_RT[12] - g_RT[20])) * (refC); + // reaction 95: CH3 + OH <=> CH2 + H2O + k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); + qf[128] *= k_f; + qr[128] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[10] + g_RT[12])); + // reaction 96: CH3 + OH <=> CH2(S) + H2O + k_f = 644000000000 * exp((-1.34) * logT - (713.058015445288) * invT); + qf[129] *= k_f; + qr[129] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[12])); + // reaction 97: CH4 + OH <=> CH3 + H2O + k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); + qf[130] *= k_f; + qr[130] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[12] + g_RT[13])); + // reaction 98: CO + OH <=> CO2 + H + k_f = 47.6 * exp((1.228) * logT - (35.2251666063304) * invT); + qf[131] *= k_f; + qr[131] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[14] - g_RT[15])); + // reaction 99: HCO + OH <=> CO + H2O + k_f = 50000000; + qf[132] *= k_f; + qr[132] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[14] + g_RT[16])); + // reaction 100: CH2O + OH <=> H2O + HCO + k_f = 3430 * exp((1.18) * logT - (-224.93784961471) * invT); + qf[133] *= k_f; + qr[133] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[16] + g_RT[17])); + // reaction 101: CH2OH + OH <=> CH2O + H2O + k_f = 5000000; + qf[134] *= k_f; + qr[134] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[18])); + // reaction 102: CH3O + OH <=> CH2O + H2O + k_f = 5000000; + qf[135] *= k_f; + qr[135] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19])); + // reaction 103: CH3OH + OH <=> CH2OH + H2O + k_f = 1.44 * exp((2) * logT - (-422.701999275965) * invT); + qf[136] *= k_f; + qr[136] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[18] + g_RT[20])); + // reaction 104: CH3OH + OH <=> CH3O + H2O + k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); + qf[137] *= k_f; + qr[137] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[19] + g_RT[20])); + // reaction 105: C2H + OH <=> H + HCCO + k_f = 20000000; + qf[138] *= k_f; + qr[138] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[21] - g_RT[27])); + // reaction 106: C2H2 + OH <=> CH2CO + H + k_f = 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); + qf[139] *= k_f; + qr[139] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[28])); + // reaction 107: C2H2 + OH <=> H + HCCOH + k_f = 0.504 * exp((2.3) * logT - (6793.42498836372) * invT); + qf[140] *= k_f; + qr[140] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[29])); + // reaction 108: C2H2 + OH <=> C2H + H2O + k_f = 33.7 * exp((2) * logT - (7045.03332126608) * invT); + qf[141] *= k_f; + qr[141] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[21] + g_RT[22])); + // reaction 109: C2H2 + OH <=> CH3 + CO + k_f = 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); + qf[142] *= k_f; + qr[142] *= k_f * exp(-(g_RT[4] - g_RT[12] - g_RT[14] + g_RT[22])); + // reaction 110: C2H3 + OH <=> C2H2 + H2O + k_f = 5000000; + qf[143] *= k_f; + qr[143] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[23])); + // reaction 111: C2H4 + OH <=> C2H3 + H2O + k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); + qf[144] *= k_f; + qr[144] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[23] + g_RT[24])); + // reaction 112: C2H6 + OH <=> C2H5 + H2O + k_f = 3.54 * exp((2.12) * logT - (437.798499250106) * invT); + qf[145] *= k_f; + qr[145] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[25] + g_RT[26])); + // reaction 113: CH2CO + OH <=> H2O + HCCO + k_f = 7500000 * exp(-(1006.43333160944) * invT); + qf[146] *= k_f; + qr[146] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[27] + g_RT[28])); + // reaction 114: 2 HO2 <=> H2O2 + O2 + k_f = 130000 * exp(-(-820.243165261693) * invT); + qf[147] *= k_f; + qr[147] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); + // reaction 115: 2 HO2 <=> H2O2 + O2 + k_f = 420000000 * exp(-(6038.59998965664) * invT); + qf[148] *= k_f; + qr[148] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); + // reaction 116: CH2 + HO2 <=> CH2O + OH + k_f = 20000000; + qf[149] *= k_f; + qr[149] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[10] - g_RT[17])); + // reaction 117: CH3 + HO2 <=> CH4 + O2 + k_f = 1000000; + qf[150] *= k_f; + qr[150] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[12] - g_RT[13])); + // reaction 118: CH3 + HO2 <=> CH3O + OH + k_f = 37800000; + qf[151] *= k_f; + qr[151] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[12] - g_RT[19])); + // reaction 119: CO + HO2 <=> CO2 + OH + k_f = 150000000 * exp(-(11875.9133129914) * invT); + qf[152] *= k_f; + qr[152] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[14] - g_RT[15])); + // reaction 120: CH2O + HO2 <=> H2O2 + HCO + k_f = 5.6 * exp((2) * logT - (6038.59998965664) * invT); + qf[153] *= k_f; + qr[153] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[16] + g_RT[17])); + // reaction 121: C + O2 <=> CO + O + k_f = 58000000 * exp(-(289.852799503519) * invT); + qf[154] *= k_f; + qr[154] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[8] - g_RT[14])); + // reaction 122: C + CH2 <=> C2H + H + k_f = 50000000; + qf[155] *= k_f; + qr[155] *= k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[10] - g_RT[21])); + // reaction 123: C + CH3 <=> C2H2 + H + k_f = 50000000; + qf[156] *= k_f; + qr[156] *= k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[12] - g_RT[22])); + // reaction 124: CH + O2 <=> HCO + O + k_f = 67100000; + qf[157] *= k_f; + qr[157] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[16])); + // reaction 125: CH + H2 <=> CH2 + H + k_f = 108000000 * exp(-(1565.00383065268) * invT); + qf[158] *= k_f; + qr[158] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[9] - g_RT[10])); + // reaction 126: CH + H2O <=> CH2O + H + k_f = 5710000 * exp(-(-379.928582682563) * invT); + qf[159] *= k_f; + qr[159] *= k_f * exp(-(-g_RT[1] + g_RT[5] + g_RT[9] - g_RT[17])); + // reaction 127: CH + CH2 <=> C2H2 + H + k_f = 40000000; + qf[160] *= k_f; + qr[160] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[10] - g_RT[22])); + // reaction 128: CH + CH3 <=> C2H3 + H + k_f = 30000000; + qf[161] *= k_f; + qr[161] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[12] - g_RT[23])); + // reaction 129: CH + CH4 <=> C2H4 + H + k_f = 60000000; + qf[162] *= k_f; + qr[162] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[13] - g_RT[24])); + // reaction 130: CH + CO (+M) <=> HCCO (+M) + k_f = 50000000; + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 2.69e+16 * exp(-3.74 * logT - (974.227464997937) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4243) * exp(-T * 0.00421940928270042) + + 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[15] *= Corr * k_f; + qr[15] *= Corr * k_f * exp(-(g_RT[9] + g_RT[14] - g_RT[27])) * (refC); + // reaction 131: CH + CO2 <=> CO + HCO + k_f = 190000000 * exp(-(7946.79758638813) * invT); + qf[163] *= k_f; + qr[163] *= k_f * exp(-(g_RT[9] - g_RT[14] + g_RT[15] - g_RT[16])); + // reaction 132: CH + CH2O <=> CH2CO + H + k_f = 94600000 * exp(-(-259.156582889431) * invT); + qf[164] *= k_f; + qr[164] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[17] - g_RT[28])); + // reaction 133: CH + HCCO <=> C2H2 + CO + k_f = 50000000; + qf[165] *= k_f; + qr[165] *= k_f * exp(-(g_RT[9] - g_RT[14] - g_RT[22] + g_RT[27])); + // reaction 134: CH2 + O2 => CO + H + OH + k_f = 5000000 * exp(-(754.82499870708) * invT); + qf[166] *= k_f; + qr[166] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[10] - g_RT[14])) * + (refCinv); + // reaction 135: CH2 + H2 <=> CH3 + H + k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); + qf[167] *= k_f; + qr[167] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[10] - g_RT[12])); + // reaction 136: 2 CH2 <=> C2H2 + H2 + k_f = 1600000000 * exp(-(6010.41985637157) * invT); + qf[168] *= k_f; + qr[168] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[10] - g_RT[22])); + // reaction 137: CH2 + CH3 <=> C2H4 + H + k_f = 40000000; + qf[169] *= k_f; + qr[169] *= k_f * exp(-(-g_RT[1] + g_RT[10] + g_RT[12] - g_RT[24])); + // reaction 138: CH2 + CH4 <=> 2 CH3 + k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); + qf[170] *= k_f; + qr[170] *= k_f * exp(-(g_RT[10] - 2.000000 * g_RT[12] + g_RT[13])); + // reaction 139: CH2 + CO (+M) <=> CH2CO (+M) + k_f = 810000 * exp((0.5) * logT - (2269.50716277929) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.32224388449) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4093) * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[16] *= Corr * k_f; + qr[16] *= Corr * k_f * exp(-(g_RT[10] + g_RT[14] - g_RT[28])) * (refC); + // reaction 140: CH2 + HCCO <=> C2H3 + CO + k_f = 30000000; + qf[171] *= k_f; + qr[171] *= k_f * exp(-(g_RT[10] - g_RT[14] - g_RT[23] + g_RT[27])); + // reaction 141: CH2(S) + N2 <=> CH2 + N2 + k_f = 15000000 * exp(-(301.929999482832) * invT); + qf[172] *= k_f; + qr[172] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[47] - g_RT[47])); + // reaction 142: AR + CH2(S) <=> AR + CH2 + k_f = 9000000 * exp(-(301.929999482832) * invT); + qf[173] *= k_f; + qr[173] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[48] - g_RT[48])); + // reaction 143: CH2(S) + O2 <=> CO + H + OH + k_f = 28000000; + qf[174] *= k_f; + qr[174] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[11] - g_RT[14])) * + (refCinv); + // reaction 144: CH2(S) + O2 <=> CO + H2O + k_f = 12000000; + qf[175] *= k_f; + qr[175] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[11] - g_RT[14])); + // reaction 145: CH2(S) + H2 <=> CH3 + H + k_f = 70000000; + qf[176] *= k_f; + qr[176] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[11] - g_RT[12])); + // reaction 146: CH2(S) + H2O (+M) <=> CH3OH (+M) + k_f = 482000000000 * exp((-1.16) * logT - (576.183082346404) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = Corr / k_f * 1.88e+26 * exp(-6.36 * logT - (2536.21199565579) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3973) * exp(-T * 0.00480769230769231) + + 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[17] *= Corr * k_f; + qr[17] *= Corr * k_f * exp(-(g_RT[5] + g_RT[11] - g_RT[20])) * (refC); + // reaction 147: CH2(S) + H2O <=> CH2 + H2O + k_f = 30000000; + qf[177] *= k_f; + qr[177] *= k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[10] + g_RT[11])); + // reaction 148: CH2(S) + CH3 <=> C2H4 + H + k_f = 12000000 * exp(-(-286.83349950869) * invT); + qf[178] *= k_f; + qr[178] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[12] - g_RT[24])); + // reaction 149: CH2(S) + CH4 <=> 2 CH3 + k_f = 16000000 * exp(-(-286.83349950869) * invT); + qf[179] *= k_f; + qr[179] *= k_f * exp(-(g_RT[11] - 2.000000 * g_RT[12] + g_RT[13])); + // reaction 150: CH2(S) + CO <=> CH2 + CO + k_f = 9000000; + qf[180] *= k_f; + qr[180] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[14] - g_RT[14])); + // reaction 151: CH2(S) + CO2 <=> CH2 + CO2 + k_f = 7000000; + qf[181] *= k_f; + qr[181] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[15] - g_RT[15])); + // reaction 152: CH2(S) + CO2 <=> CH2O + CO + k_f = 14000000; + qf[182] *= k_f; + qr[182] *= k_f * exp(-(g_RT[11] - g_RT[14] + g_RT[15] - g_RT[17])); + // reaction 153: C2H6 + CH2(S) <=> C2H5 + CH3 + k_f = 40000000 * exp(-(-276.769166192596) * invT); + qf[183] *= k_f; + qr[183] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[25] + g_RT[26])); + // reaction 154: CH3 + O2 <=> CH3O + O + k_f = 35600000 * exp(-(15338.0439737279) * invT); + qf[184] *= k_f; + qr[184] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[19])); + // reaction 155: CH3 + O2 <=> CH2O + OH + k_f = 2310000 * exp(-(10222.8465658229) * invT); + qf[185] *= k_f; + qr[185] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[17])); + // reaction 156: CH3 + H2O2 <=> CH4 + HO2 + k_f = 0.0245 * exp((2.47) * logT - (2606.66232886845) * invT); + qf[186] *= k_f; + qr[186] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[12] - g_RT[13])); + // reaction 157: 2 CH3 (+M) <=> C2H6 (+M) + k_f = 67700000000 * exp((-1.18) * logT - (329.103699436287) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 3.4e+29 * exp(-7.03 * logT - (1389.88443095264) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.381) * exp(-T * 0.0136612021857923) + + 0.619 * exp(-T * 0.000847457627118644) + exp(-9999 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[18] *= Corr * k_f; + qr[18] *= Corr * k_f * exp(-(2.000000 * g_RT[12] - g_RT[26])) * (refC); + // reaction 158: 2 CH3 <=> C2H5 + H + k_f = 6840000 * exp((0.1) * logT - (5334.09665753003) * invT); + qf[187] *= k_f; + qr[187] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[12] - g_RT[25])); + // reaction 159: CH3 + HCO <=> CH4 + CO + k_f = 26480000; + qf[188] *= k_f; + qr[188] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[14] + g_RT[16])); + // reaction 160: CH2O + CH3 <=> CH4 + HCO + k_f = 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); + qf[189] *= k_f; + qr[189] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[16] + g_RT[17])); + // reaction 161: CH3 + CH3OH <=> CH2OH + CH4 + k_f = 30 * exp((1.5) * logT - (5001.97365809891) * invT); + qf[190] *= k_f; + qr[190] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[18] + g_RT[20])); + // reaction 162: CH3 + CH3OH <=> CH3O + CH4 + k_f = 10 * exp((1.5) * logT - (5001.97365809891) * invT); + qf[191] *= k_f; + qr[191] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[19] + g_RT[20])); + // reaction 163: C2H4 + CH3 <=> C2H3 + CH4 + k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); + qf[192] *= k_f; + qr[192] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[23] + g_RT[24])); + // reaction 164: C2H6 + CH3 <=> C2H5 + CH4 + k_f = 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); + qf[193] *= k_f; + qr[193] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[25] + g_RT[26])); + // reaction 165: HCO + H2O <=> CO + H + H2O + k_f = 1500000000000 * exp((-1) * logT - (8554.68331868023) * invT); + qf[44] *= k_f; + qr[44] *= k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * (refCinv); + // reaction 166: HCO + M <=> CO + H + M + k_f = 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); + Corr = mixture + sc[0] + (-1) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + qf[45] *= Corr * k_f; + qr[45] *= Corr * k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * (refCinv); + // reaction 167: HCO + O2 <=> CO + HO2 + k_f = 13450000 * exp(-(201.286666321888) * invT); + qf[194] *= k_f; + qr[194] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[14] + g_RT[16])); + // reaction 168: CH2OH + O2 <=> CH2O + HO2 + k_f = 18000000 * exp(-(452.894999224248) * invT); + qf[195] *= k_f; + qr[195] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[18])); + // reaction 169: CH3O + O2 <=> CH2O + HO2 + k_f = 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); + qf[196] *= k_f; + qr[196] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[19])); + // reaction 170: C2H + O2 <=> CO + HCO + k_f = 10000000 * exp(-(-379.928582682563) * invT); + qf[197] *= k_f; + qr[197] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[16] + g_RT[21])); + // reaction 171: C2H + H2 <=> C2H2 + H + k_f = 56800 * exp((0.9) * logT - (1002.91081494881) * invT); + qf[198] *= k_f; + qr[198] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[21] - g_RT[22])); + // reaction 172: C2H3 + O2 <=> CH2O + HCO + k_f = 45800000000 * exp((-1.39) * logT - (510.76491579179) * invT); + qf[199] *= k_f; + qr[199] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[17] + g_RT[23])); + // reaction 173: C2H4 (+M) <=> C2H2 + H2 (+M) + k_f = 8000000000000 * exp((0.44) * logT - (43664.1100918755) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 1.58e+45 * exp(-9.3 * logT - (49214.5899157016) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2655) * exp(-T * 0.00555555555555556) + + 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[19] *= Corr * k_f; + qr[19] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[22] + g_RT[24])) * (refCinv); + // reaction 174: C2H5 + O2 <=> C2H4 + HO2 + k_f = 840000 * exp(-(1949.96457999329) * invT); + qf[200] *= k_f; + qr[200] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[24] + g_RT[25])); + // reaction 175: HCCO + O2 <=> 2 CO + OH + k_f = 3200000 * exp(-(429.747032597231) * invT); + qf[201] *= k_f; + qr[201] *= k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[14] + g_RT[27])) * + (refCinv); + // reaction 176: 2 HCCO <=> C2H2 + 2 CO + k_f = 10000000; + qf[202] *= k_f; + qr[202] *= k_f * + exp(-(-2.000000 * g_RT[14] - g_RT[22] + 2.000000 * g_RT[27])) * + (refCinv); + // reaction 177: N + NO <=> N2 + O + k_f = 27000000 * exp(-(178.641916360675) * invT); + qf[203] *= k_f; + qr[203] *= k_f * exp(-(-g_RT[2] + g_RT[30] + g_RT[35] - g_RT[47])); + // reaction 178: N + O2 <=> NO + O + k_f = 9000 * exp((1) * logT - (3270.90832773068) * invT); + qf[204] *= k_f; + qr[204] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[30] - g_RT[35])); + // reaction 179: N + OH <=> H + NO + k_f = 33600000 * exp(-(193.738416334817) * invT); + qf[205] *= k_f; + qr[205] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[30] - g_RT[35])); + // reaction 180: N2O + O <=> N2 + O2 + k_f = 1400000 * exp(-(5439.77215734902) * invT); + qf[206] *= k_f; + qr[206] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[37] - g_RT[47])); + // reaction 181: N2O + O <=> 2 NO + k_f = 29000000 * exp(-(11649.4658133793) * invT); + qf[207] *= k_f; + qr[207] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[35] + g_RT[37])); + // reaction 182: H + N2O <=> N2 + OH + k_f = 387000000 * exp(-(9500.73065039311) * invT); + qf[208] *= k_f; + qr[208] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[37] - g_RT[47])); + // reaction 183: N2O + OH <=> HO2 + N2 + k_f = 2000000 * exp(-(10597.7429818474) * invT); + qf[209] *= k_f; + qr[209] *= k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[37] - g_RT[47])); + // reaction 184: N2O (+M) <=> N2 + O (+M) + k_f = 79100000000 * exp(-(28190.1976183804) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.375) * sc[48]; + redP = Corr / k_f * 637000000 * exp(-(28502.1919511793) * invT); + Corr = redP / (1. + redP); + qf[27] *= Corr * k_f; + qr[27] *= Corr * k_f * exp(-(-g_RT[2] + g_RT[37] - g_RT[47])) * (refCinv); + // reaction 185: HO2 + NO <=> NO2 + OH + k_f = 2110000 * exp(-(-241.543999586265) * invT); + qf[210] *= k_f; + qr[210] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[35] - g_RT[36])); + // reaction 186: NO + O + M <=> NO2 + M + k_f = 106000000 * exp((-1.41) * logT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[46] *= Corr * k_f; + qr[46] *= Corr * k_f * exp(-(g_RT[2] + g_RT[35] - g_RT[36])) * (refC); + // reaction 187: NO2 + O <=> NO + O2 + k_f = 3900000 * exp(-(-120.771999793133) * invT); + qf[211] *= k_f; + qr[211] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[35] + g_RT[36])); + // reaction 188: H + NO2 <=> NO + OH + k_f = 132000000 * exp(-(181.157999689699) * invT); + qf[212] *= k_f; + qr[212] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[35] + g_RT[36])); + // reaction 189: NH + O <=> H + NO + k_f = 40000000; + qf[213] *= k_f; + qr[213] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[31] - g_RT[35])); + // reaction 190: H + NH <=> H2 + N + k_f = 32000000 * exp(-(166.061499715557) * invT); + qf[214] *= k_f; + qr[214] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[30] + g_RT[31])); + // reaction 191: NH + OH <=> H + HNO + k_f = 20000000; + qf[215] *= k_f; + qr[215] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[31] - g_RT[38])); + // reaction 192: NH + OH <=> H2O + N + k_f = 2000 * exp((1.2) * logT); + qf[216] *= k_f; + qr[216] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[30] + g_RT[31])); + // reaction 193: NH + O2 <=> HNO + O + k_f = 0.461 * exp((2) * logT - (3270.90832773068) * invT); + qf[217] *= k_f; + qr[217] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[31] - g_RT[38])); + // reaction 194: NH + O2 <=> NO + OH + k_f = 1.28 * exp((1.5) * logT - (50.321666580472) * invT); + qf[218] *= k_f; + qr[218] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[31] - g_RT[35])); + // reaction 195: N + NH <=> H + N2 + k_f = 15000000; + qf[219] *= k_f; + qr[219] *= k_f * exp(-(-g_RT[1] + g_RT[30] + g_RT[31] - g_RT[47])); + // reaction 196: H2O + NH <=> H2 + HNO + k_f = 20000000 * exp(-(6969.55082139537) * invT); + qf[220] *= k_f; + qr[220] *= k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[31] - g_RT[38])); + // reaction 197: NH + NO <=> N2 + OH + k_f = 21600000 * exp((-0.23) * logT); + qf[221] *= k_f; + qr[221] *= k_f * exp(-(-g_RT[4] + g_RT[31] + g_RT[35] - g_RT[47])); + // reaction 198: NH + NO <=> H + N2O + k_f = 365000000 * exp((-0.45) * logT); + qf[222] *= k_f; + qr[222] *= k_f * exp(-(-g_RT[1] + g_RT[31] + g_RT[35] - g_RT[37])); + // reaction 199: NH2 + O <=> NH + OH + k_f = 3000000; + qf[223] *= k_f; + qr[223] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[31] + g_RT[32])); + // reaction 200: NH2 + O <=> H + HNO + k_f = 39000000; + qf[224] *= k_f; + qr[224] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[32] - g_RT[38])); + // reaction 201: H + NH2 <=> H2 + NH + k_f = 40000000 * exp(-(1836.74083018723) * invT); + qf[225] *= k_f; + qr[225] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[31] + g_RT[32])); + // reaction 202: NH2 + OH <=> H2O + NH + k_f = 90 * exp((1.5) * logT - (-231.479666270171) * invT); + qf[226] *= k_f; + qr[226] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[31] + g_RT[32])); + // reaction 203: NNH <=> H + N2 + k_f = 330000000; + qf[227] *= k_f; + qr[227] *= k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * (refCinv); + // reaction 204: NNH + M <=> H + N2 + M + k_f = 130000000 * exp((-0.11) * logT - (2506.0189957075) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[47] *= Corr * k_f; + qr[47] *= Corr * k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * (refCinv); + // reaction 205: NNH + O2 <=> HO2 + N2 + k_f = 5000000; + qf[228] *= k_f; + qr[228] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[34] - g_RT[47])); + // reaction 206: NNH + O <=> N2 + OH + k_f = 25000000; + qf[229] *= k_f; + qr[229] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[34] - g_RT[47])); + // reaction 207: NNH + O <=> NH + NO + k_f = 70000000; + qf[230] *= k_f; + qr[230] *= k_f * exp(-(g_RT[2] - g_RT[31] + g_RT[34] - g_RT[35])); + // reaction 208: H + NNH <=> H2 + N2 + k_f = 50000000; + qf[231] *= k_f; + qr[231] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[34] - g_RT[47])); + // reaction 209: NNH + OH <=> H2O + N2 + k_f = 20000000; + qf[232] *= k_f; + qr[232] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[34] - g_RT[47])); + // reaction 210: CH3 + NNH <=> CH4 + N2 + k_f = 25000000; + qf[233] *= k_f; + qr[233] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[34] - g_RT[47])); + // reaction 211: H + NO + M <=> HNO + M + k_f = 44800000 * exp((-1.32) * logT - (372.380332695493) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[48] *= Corr * k_f; + qr[48] *= Corr * k_f * exp(-(g_RT[1] + g_RT[35] - g_RT[38])) * (refC); + // reaction 212: HNO + O <=> NO + OH + k_f = 25000000; + qf[234] *= k_f; + qr[234] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[35] + g_RT[38])); + // reaction 213: H + HNO <=> H2 + NO + k_f = 900000 * exp((0.72) * logT - (332.122999431115) * invT); + qf[235] *= k_f; + qr[235] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[35] + g_RT[38])); + // reaction 214: HNO + OH <=> H2O + NO + k_f = 13 * exp((1.9) * logT - (-478.055832514484) * invT); + qf[236] *= k_f; + qr[236] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[38])); + // reaction 215: HNO + O2 <=> HO2 + NO + k_f = 10000000 * exp(-(6541.81665546136) * invT); + qf[237] *= k_f; + qr[237] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[35] + g_RT[38])); + // reaction 216: CN + O <=> CO + N + k_f = 77000000; + qf[238] *= k_f; + qr[238] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[30] + g_RT[39])); + // reaction 217: CN + OH <=> H + NCO + k_f = 40000000; + qf[239] *= k_f; + qr[239] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[39] - g_RT[46])); + // reaction 218: CN + H2O <=> HCN + OH + k_f = 8000000 * exp(-(3753.99632690321) * invT); + qf[240] *= k_f; + qr[240] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[39] - g_RT[40])); + // reaction 219: CN + O2 <=> NCO + O + k_f = 6140000 * exp(-(-221.415332954077) * invT); + qf[241] *= k_f; + qr[241] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[39] - g_RT[46])); + // reaction 220: CN + H2 <=> H + HCN + k_f = 0.295 * exp((2.45) * logT - (1127.20533140257) * invT); + qf[242] *= k_f; + qr[242] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[39] - g_RT[40])); + // reaction 221: NCO + O <=> CO + NO + k_f = 23500000; + qf[243] *= k_f; + qr[243] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[35] + g_RT[46])); + // reaction 222: H + NCO <=> CO + NH + k_f = 54000000; + qf[244] *= k_f; + qr[244] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[31] + g_RT[46])); + // reaction 223: NCO + OH <=> CO + H + NO + k_f = 2500000; + qf[245] *= k_f; + qr[245] *= k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[14] - g_RT[35] + g_RT[46])) * + (refCinv); + // reaction 224: N + NCO <=> CO + N2 + k_f = 20000000; + qf[246] *= k_f; + qr[246] *= k_f * exp(-(-g_RT[14] + g_RT[30] + g_RT[46] - g_RT[47])); + // reaction 225: NCO + O2 <=> CO2 + NO + k_f = 2000000 * exp(-(10064.3333160944) * invT); + qf[247] *= k_f; + qr[247] *= k_f * exp(-(g_RT[3] - g_RT[15] - g_RT[35] + g_RT[46])); + // reaction 226: NCO + M <=> CO + N + M + k_f = 310000000 * exp(-(27198.8607867451) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[49] *= Corr * k_f; + qr[49] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[30] + g_RT[46])) * (refCinv); + // reaction 227: NCO + NO <=> CO + N2O + k_f = 190000000000 * exp((-1.52) * logT - (372.380332695493) * invT); + qf[248] *= k_f; + qr[248] *= k_f * exp(-(-g_RT[14] + g_RT[35] - g_RT[37] + g_RT[46])); + // reaction 228: NCO + NO <=> CO2 + N2 + k_f = 3800000000000 * exp((-2) * logT - (402.573332643776) * invT); + qf[249] *= k_f; + qr[249] *= k_f * exp(-(-g_RT[15] + g_RT[35] + g_RT[46] - g_RT[47])); + // reaction 229: HCN + M <=> CN + H + M + k_f = 1.04e+23 * exp((-3.3) * logT - (63707.2298908775) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[50] *= Corr * k_f; + qr[50] *= Corr * k_f * exp(-(-g_RT[1] - g_RT[39] + g_RT[40])) * (refCinv); + // reaction 230: HCN + O <=> H + NCO + k_f = 0.0203 * exp((2.64) * logT - (2506.0189957075) * invT); + qf[250] *= k_f; + qr[250] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[40] - g_RT[46])); + // reaction 231: HCN + O <=> CO + NH + k_f = 0.00507 * exp((2.64) * logT - (2506.0189957075) * invT); + qf[251] *= k_f; + qr[251] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[31] + g_RT[40])); + // reaction 232: HCN + O <=> CN + OH + k_f = 3910 * exp((1.58) * logT - (13385.5633104055) * invT); + qf[252] *= k_f; + qr[252] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[39] + g_RT[40])); + // reaction 233: HCN + OH <=> H + HOCN + k_f = 1.1 * exp((2.03) * logT - (6728.0068218091) * invT); + qf[253] *= k_f; + qr[253] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[44])); + // reaction 234: HCN + OH <=> H + HNCO + k_f = 0.0044 * exp((2.26) * logT - (3220.58666115021) * invT); + qf[254] *= k_f; + qr[254] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[45])); + // reaction 235: HCN + OH <=> CO + NH2 + k_f = 0.00016 * exp((2.56) * logT - (4528.94999224248) * invT); + qf[255] *= k_f; + qr[255] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[32] + g_RT[40])); + // reaction 236: H + HCN (+M) <=> H2CN (+M) + k_f = 33000000; + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = + Corr / k_f * 140000000000000 * exp(-3.4 * logT - (956.111665028967) * invT); + Corr = redP / (1. + redP); + qf[28] *= Corr * k_f; + qr[28] *= Corr * k_f * exp(-(g_RT[1] + g_RT[40] - g_RT[41])) * (refC); + // reaction 237: H2CN + N <=> CH2 + N2 + k_f = 60000000 * exp(-(201.286666321888) * invT); + qf[256] *= k_f; + qr[256] *= k_f * exp(-(-g_RT[10] + g_RT[30] + g_RT[41] - g_RT[47])); + // reaction 238: C + N2 <=> CN + N + k_f = 63000000 * exp(-(23158.0309603332) * invT); + qf[257] *= k_f; + qr[257] *= k_f * exp(-(g_RT[8] - g_RT[30] - g_RT[39] + g_RT[47])); + // reaction 239: CH + N2 <=> HCN + N + k_f = 3120 * exp((0.88) * logT - (10129.751482649) * invT); + qf[258] *= k_f; + qr[258] *= k_f * exp(-(g_RT[9] - g_RT[30] - g_RT[40] + g_RT[47])); + // reaction 240: CH + N2 (+M) <=> HCNN (+M) + k_f = 3100000 * exp((0.15) * logT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = + Corr / k_f * 13000000000000 * exp(-3.16 * logT - (372.380332695493) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.333) * exp(-T * 0.00425531914893617) + + 0.667 * exp(-T * 0.000472366556447804) + exp(-4536 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[20] *= Corr * k_f; + qr[20] *= Corr * k_f * exp(-(g_RT[9] - g_RT[42] + g_RT[47])) * (refC); + // reaction 241: CH2 + N2 <=> HCN + NH + k_f = 10000000 * exp(-(37238.0332695493) * invT); + qf[259] *= k_f; + qr[259] *= k_f * exp(-(g_RT[10] - g_RT[31] - g_RT[40] + g_RT[47])); + // reaction 242: CH2(S) + N2 <=> HCN + NH + k_f = 100000 * exp(-(32709.0832773068) * invT); + qf[260] *= k_f; + qr[260] *= k_f * exp(-(g_RT[11] - g_RT[31] - g_RT[40] + g_RT[47])); + // reaction 243: C + NO <=> CN + O + k_f = 19000000; + qf[261] *= k_f; + qr[261] *= k_f * exp(-(-g_RT[2] + g_RT[8] + g_RT[35] - g_RT[39])); + // reaction 244: C + NO <=> CO + N + k_f = 29000000; + qf[262] *= k_f; + qr[262] *= k_f * exp(-(g_RT[8] - g_RT[14] - g_RT[30] + g_RT[35])); + // reaction 245: CH + NO <=> HCN + O + k_f = 41000000; + qf[263] *= k_f; + qr[263] *= k_f * exp(-(-g_RT[2] + g_RT[9] + g_RT[35] - g_RT[40])); + // reaction 246: CH + NO <=> H + NCO + k_f = 16200000; + qf[264] *= k_f; + qr[264] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[35] - g_RT[46])); + // reaction 247: CH + NO <=> HCO + N + k_f = 24600000; + qf[265] *= k_f; + qr[265] *= k_f * exp(-(g_RT[9] - g_RT[16] - g_RT[30] + g_RT[35])); + // reaction 248: CH2 + NO <=> H + HNCO + k_f = 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); + qf[266] *= k_f; + qr[266] *= k_f * exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[45])); + // reaction 249: CH2 + NO <=> HCN + OH + k_f = 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); + qf[267] *= k_f; + qr[267] *= k_f * exp(-(-g_RT[4] + g_RT[10] + g_RT[35] - g_RT[40])); + // reaction 250: CH2 + NO <=> H + HCNO + k_f = 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); + qf[268] *= k_f; + qr[268] *= k_f * exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[43])); + // reaction 251: CH2(S) + NO <=> H + HNCO + k_f = 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); + qf[269] *= k_f; + qr[269] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[45])); + // reaction 252: CH2(S) + NO <=> HCN + OH + k_f = 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); + qf[270] *= k_f; + qr[270] *= k_f * exp(-(-g_RT[4] + g_RT[11] + g_RT[35] - g_RT[40])); + // reaction 253: CH2(S) + NO <=> H + HCNO + k_f = 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); + qf[271] *= k_f; + qr[271] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[43])); + // reaction 254: CH3 + NO <=> H2O + HCN + k_f = 96000000 * exp(-(14492.6399751759) * invT); + qf[272] *= k_f; + qr[272] *= k_f * exp(-(-g_RT[5] + g_RT[12] + g_RT[35] - g_RT[40])); + // reaction 255: CH3 + NO <=> H2CN + OH + k_f = 1000000 * exp(-(10944.9624812527) * invT); + qf[273] *= k_f; + qr[273] *= k_f * exp(-(-g_RT[4] + g_RT[12] + g_RT[35] - g_RT[41])); + // reaction 256: HCNN + O <=> CO + H + N2 + k_f = 22000000; + qf[274] *= k_f; + qr[274] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[14] + g_RT[42] - g_RT[47])) * + (refCinv); + // reaction 257: HCNN + O <=> HCN + NO + k_f = 2000000; + qf[275] *= k_f; + qr[275] *= k_f * exp(-(g_RT[2] - g_RT[35] - g_RT[40] + g_RT[42])); + // reaction 258: HCNN + O2 <=> HCO + N2 + O + k_f = 12000000; + qf[276] *= k_f; + qr[276] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[16] + g_RT[42] - g_RT[47])) * + (refCinv); + // reaction 259: HCNN + OH <=> H + HCO + N2 + k_f = 12000000; + qf[277] *= k_f; + qr[277] *= k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[16] + g_RT[42] - g_RT[47])) * + (refCinv); + // reaction 260: H + HCNN <=> CH2 + N2 + k_f = 100000000; + qf[278] *= k_f; + qr[278] *= k_f * exp(-(g_RT[1] - g_RT[10] + g_RT[42] - g_RT[47])); + // reaction 261: HNCO + O <=> CO2 + NH + k_f = 98 * exp((1.41) * logT - (4277.34165934012) * invT); + qf[279] *= k_f; + qr[279] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[31] + g_RT[45])); + // reaction 262: HNCO + O <=> CO + HNO + k_f = 150 * exp((1.57) * logT - (22141.5332954077) * invT); + qf[280] *= k_f; + qr[280] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[38] + g_RT[45])); + // reaction 263: HNCO + O <=> NCO + OH + k_f = 2.2 * exp((2.11) * logT - (5736.6699901738) * invT); + qf[281] *= k_f; + qr[281] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[46])); + // reaction 264: H + HNCO <=> CO + NH2 + k_f = 22.5 * exp((1.7) * logT - (1912.22333005793) * invT); + qf[282] *= k_f; + qr[282] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[45])); + // reaction 265: H + HNCO <=> H2 + NCO + k_f = 0.105 * exp((2.5) * logT - (6692.78165520277) * invT); + qf[283] *= k_f; + qr[283] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[45] - g_RT[46])); + // reaction 266: HNCO + OH <=> H2O + NCO + k_f = 33 * exp((1.5) * logT - (1811.57999689699) * invT); + qf[284] *= k_f; + qr[284] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[45] - g_RT[46])); + // reaction 267: HNCO + OH <=> CO2 + NH2 + k_f = 3.3 * exp((1.5) * logT - (1811.57999689699) * invT); + qf[285] *= k_f; + qr[285] *= k_f * exp(-(g_RT[4] - g_RT[15] - g_RT[32] + g_RT[45])); + // reaction 268: HNCO + M <=> CO + NH + M + k_f = 11800000000 * exp(-(42632.5159269759) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[51] *= Corr * k_f; + qr[51] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[31] + g_RT[45])) * (refCinv); + // reaction 269: H + HCNO <=> H + HNCO + k_f = 2100000000 * exp((-0.69) * logT - (1434.16749754345) * invT); + qf[286] *= k_f; + qr[286] *= k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[43] - g_RT[45])); + // reaction 270: H + HCNO <=> HCN + OH + k_f = 270000 * exp((0.18) * logT - (1066.81933150601) * invT); + qf[287] *= k_f; + qr[287] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[40] + g_RT[43])); + // reaction 271: H + HCNO <=> CO + NH2 + k_f = 170000000 * exp((-0.75) * logT - (1454.29616417564) * invT); + qf[288] *= k_f; + qr[288] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[43])); + // reaction 272: H + HOCN <=> H + HNCO + k_f = 20 * exp((2) * logT - (1006.43333160944) * invT); + qf[289] *= k_f; + qr[289] *= k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[44] - g_RT[45])); + // reaction 273: HCCO + NO <=> CO + HCNO + k_f = 9000000; + qf[290] *= k_f; + qr[290] *= k_f * exp(-(-g_RT[14] + g_RT[27] + g_RT[35] - g_RT[43])); + // reaction 274: CH3 + N <=> H + H2CN + k_f = 610000000 * exp((-0.31) * logT - (145.932833083369) * invT); + qf[291] *= k_f; + qr[291] *= k_f * exp(-(-g_RT[1] + g_RT[12] + g_RT[30] - g_RT[41])); + // reaction 275: CH3 + N <=> H2 + HCN + k_f = 3700000 * exp((0.15) * logT - (-45.2894999224248) * invT); + qf[292] *= k_f; + qr[292] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[30] - g_RT[40])); + // reaction 276: H + NH3 <=> H2 + NH2 + k_f = 0.54 * exp((2.4) * logT - (4989.3932414538) * invT); + qf[293] *= k_f; + qr[293] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[32] + g_RT[33])); + // reaction 277: NH3 + OH <=> H2O + NH2 + k_f = 50 * exp((1.6) * logT - (480.571915843507) * invT); + qf[294] *= k_f; + qr[294] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[32] + g_RT[33])); + // reaction 278: NH3 + O <=> NH2 + OH + k_f = 9.4 * exp((1.94) * logT - (3250.77966109849) * invT); + qf[295] *= k_f; + qr[295] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[32] + g_RT[33])); + // reaction 279: CO2 + NH <=> CO + HNO + k_f = 10000000 * exp(-(7221.15915429773) * invT); + qf[296] *= k_f; + qr[296] *= k_f * exp(-(-g_RT[14] + g_RT[15] + g_RT[31] - g_RT[38])); + // reaction 280: CN + NO2 <=> NCO + NO + k_f = 6160000000 * exp((-0.752) * logT - (173.609749702628) * invT); + qf[297] *= k_f; + qr[297] *= k_f * exp(-(-g_RT[35] + g_RT[36] + g_RT[39] - g_RT[46])); + // reaction 281: NCO + NO2 <=> CO2 + N2O + k_f = 3250000 * exp(-(-354.767749392327) * invT); + qf[298] *= k_f; + qr[298] *= k_f * exp(-(-g_RT[15] + g_RT[36] - g_RT[37] + g_RT[46])); + // reaction 282: CO2 + N <=> CO + NO + k_f = 3000000 * exp(-(5686.34832359333) * invT); + qf[299] *= k_f; + qr[299] *= k_f * exp(-(-g_RT[14] + g_RT[15] + g_RT[30] - g_RT[35])); + // reaction 283: CH3 + O => CO + H + H2 + k_f = 33700000; + qf[300] *= k_f; + qr[300] *= k_f * exp(-(-g_RT[0] - g_RT[1] + g_RT[2] + g_RT[12] - g_RT[14])) * + (refCinv); + // reaction 284: C2H4 + O <=> CH2CHO + H + k_f = 6.7 * exp((1.83) * logT - (110.707666477038) * invT); + qf[301] *= k_f; + qr[301] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[24] - g_RT[51])); + // reaction 285: C2H5 + O <=> CH3CHO + H + k_f = 109600000; + qf[302] *= k_f; + qr[302] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[25] - g_RT[52])); + // reaction 286: HO2 + OH <=> H2O + O2 + k_f = 5000000000 * exp(-(8720.74481839579) * invT); + qf[303] *= k_f; + qr[303] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])); + // reaction 287: CH3 + OH => CH2O + H2 + k_f = 8000 * exp((0.5) * logT - (-883.145248487283) * invT); + qf[304] *= k_f; + qr[304] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[12] - g_RT[17])); + // reaction 288: CH + H2 (+M) <=> CH3 (+M) + k_f = 1970000 * exp((0.43) * logT - (-186.190166347746) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = + Corr / k_f * 48200000000000 * exp(-2.8 * logT - (296.897832824785) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.422) * exp(-T * 0.00819672131147541) + + 0.578 * exp(-T * 0.000394477317554241) + exp(-9365 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[21] *= Corr * k_f; + qr[21] *= Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[12])) * (refC); + // reaction 289: CH2 + O2 => CO2 + 2 H + k_f = 5800000 * exp(-(754.82499870708) * invT); + qf[305] *= k_f; + qr[305] *= k_f * exp(-(-2.000000 * g_RT[1] + g_RT[3] + g_RT[10] - g_RT[15])) * + (refCinv); + // reaction 290: CH2 + O2 <=> CH2O + O + k_f = 2400000 * exp(-(754.82499870708) * invT); + qf[306] *= k_f; + qr[306] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[10] - g_RT[17])); + // reaction 291: 2 CH2 => C2H2 + 2 H + k_f = 200000000 * exp(-(5529.84794052807) * invT); + qf[307] *= k_f; + qr[307] *= k_f * + exp(-(-2.000000 * g_RT[1] + 2.000000 * g_RT[10] - g_RT[22])) * + (refCinv); + // reaction 292: CH2(S) + H2O => CH2O + H2 + k_f = 68200 * exp((0.25) * logT - (-470.507582527413) * invT); + qf[308] *= k_f; + qr[308] *= k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[11] - g_RT[17])); + // reaction 293: C2H3 + O2 <=> CH2CHO + O + k_f = 303000 * exp((0.29) * logT - (5.53538332385192) * invT); + qf[309] *= k_f; + qr[309] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[23] - g_RT[51])); + // reaction 294: C2H3 + O2 <=> C2H2 + HO2 + k_f = 1.337 * exp((1.61) * logT - (-193.235199669012) * invT); + qf[310] *= k_f; + qr[310] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[22] + g_RT[23])); + // reaction 295: CH3CHO + O <=> CH2CHO + OH + k_f = 2920000 * exp(-(909.815731774933) * invT); + qf[311] *= k_f; + qr[311] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[51] + g_RT[52])); + // reaction 296: CH3CHO + O => CH3 + CO + OH + k_f = 2920000 * exp(-(909.815731774933) * invT); + qf[312] *= k_f; + qr[312] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[12] - g_RT[14] + g_RT[52])) * + (refCinv); + // reaction 297: CH3CHO + O2 => CH3 + CO + HO2 + k_f = 30100000 * exp(-(19700.9324662548) * invT); + qf[313] *= k_f; + qr[313] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[12] - g_RT[14] + g_RT[52])) * + (refCinv); + // reaction 298: CH3CHO + H <=> CH2CHO + H2 + k_f = 2050 * exp((1.16) * logT - (1210.23608126035) * invT); + qf[314] *= k_f; + qr[314] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[51] + g_RT[52])); + // reaction 299: CH3CHO + H => CH3 + CO + H2 + k_f = 2050 * exp((1.16) * logT - (1210.23608126035) * invT); + qf[315] *= k_f; + qr[315] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[12] - g_RT[14] + g_RT[52])) * + (refCinv); + // reaction 300: CH3CHO + OH => CH3 + CO + H2O + k_f = 23430 * exp((0.73) * logT - (-560.080149040653) * invT); + qf[316] *= k_f; + qr[316] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[12] - g_RT[14] + g_RT[52])) * + (refCinv); + // reaction 301: CH3CHO + HO2 => CH3 + CO + H2O2 + k_f = 3010000 * exp(-(5999.85230638967) * invT); + qf[317] *= k_f; + qr[317] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[12] - g_RT[14] + g_RT[52])) * + (refCinv); + // reaction 302: CH3CHO + CH3 => CH4 + CO + CH3 + k_f = 2.72 * exp((1.77) * logT - (2979.04266156394) * invT); + qf[52] *= k_f; + qr[52] *= k_f * exp(-(-g_RT[13] - g_RT[14] + g_RT[52])) * (refCinv); + // reaction 303: CH2CO + H (+M) <=> CH2CHO (+M) + k_f = 486500 * exp((0.422) * logT - (-883.145248487283) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 1.012e+30 * exp(-7.63 * logT - (1939.39703001139) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.535) * exp(-T * 0.00497512437810945) + + 0.465 * exp(-T * 0.000564015792442188) + exp(-5333 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[22] *= Corr * k_f; + qr[22] *= Corr * k_f * exp(-(g_RT[1] + g_RT[28] - g_RT[51])) * (refC); + // reaction 304: CH2CHO + O => CH2 + CO2 + H + k_f = 150000000; + qf[318] *= k_f; + qr[318] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[10] - g_RT[15] + g_RT[51])) * + (refCinv); + // reaction 305: CH2CHO + O2 => CH2O + CO + OH + k_f = 18100; + qf[319] *= k_f; + qr[319] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[14] - g_RT[17] + g_RT[51])) * + (refCinv); + // reaction 306: CH2CHO + O2 => 2 HCO + OH + k_f = 23500; + qf[320] *= k_f; + qr[320] *= k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[16] + g_RT[51])) * + (refCinv); + // reaction 307: CH2CHO + H <=> CH3 + HCO + k_f = 22000000; + qf[321] *= k_f; + qr[321] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[16] + g_RT[51])); + // reaction 308: CH2CHO + H <=> CH2CO + H2 + k_f = 11000000; + qf[322] *= k_f; + qr[322] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[28] + g_RT[51])); + // reaction 309: CH2CHO + OH <=> CH2CO + H2O + k_f = 12000000; + qf[323] *= k_f; + qr[323] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[28] + g_RT[51])); + // reaction 310: CH2CHO + OH <=> CH2OH + HCO + k_f = 30100000; + qf[324] *= k_f; + qr[324] *= k_f * exp(-(g_RT[4] - g_RT[16] - g_RT[18] + g_RT[51])); + // reaction 311: C2H5 + CH3 (+M) <=> C3H8 (+M) + k_f = 9430000; + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 2.71e+62 * exp(-16.82 * logT - (6574.52573873866) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.8473) * exp(-T * 0.00343642611683849) + + 0.1527 * exp(-T * 0.000364697301239971) + exp(-7748 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[23] *= Corr * k_f; + qr[23] *= Corr * k_f * exp(-(g_RT[12] + g_RT[25] - g_RT[50])) * (refC); + // reaction 312: C3H8 + O <=> C3H7 + OH + k_f = 0.193 * exp((2.68) * logT - (1869.95313013034) * invT); + qf[325] *= k_f; + qr[325] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[49] + g_RT[50])); + // reaction 313: C3H8 + H <=> C3H7 + H2 + k_f = 1.32 * exp((2.54) * logT - (3399.73179417669) * invT); + qf[326] *= k_f; + qr[326] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[49] + g_RT[50])); + // reaction 314: C3H8 + OH <=> C3H7 + H2O + k_f = 31.6 * exp((1.8) * logT - (470.004365861608) * invT); + qf[327] *= k_f; + qr[327] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[49] + g_RT[50])); + // reaction 315: C3H7 + H2O2 <=> C3H8 + HO2 + k_f = 0.000378 * exp((2.72) * logT - (754.82499870708) * invT); + qf[328] *= k_f; + qr[328] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[49] - g_RT[50])); + // reaction 316: C3H8 + CH3 <=> C3H7 + CH4 + k_f = 9.03e-07 * exp((3.65) * logT - (3600.01202716696) * invT); + qf[329] *= k_f; + qr[329] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[49] + g_RT[50])); + // reaction 317: C2H4 + CH3 (+M) <=> C3H7 (+M) + k_f = 2.55 * exp((1.6) * logT - (2868.3349950869) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 3e+51 * exp(-14.6 * logT - (9143.44681767176) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.8106) * exp(-T * 0.0036101083032491) + + 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[24] *= Corr * k_f; + qr[24] *= Corr * k_f * exp(-(g_RT[12] + g_RT[24] - g_RT[49])) * (refC); + // reaction 318: C3H7 + O <=> C2H5 + CH2O + k_f = 96400000; + qf[330] *= k_f; + qr[330] *= k_f * exp(-(g_RT[2] - g_RT[17] - g_RT[25] + g_RT[49])); + // reaction 319: C3H7 + H (+M) <=> C3H8 (+M) + k_f = 36130000; + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 4.42e+49 * exp(-13.545 * logT - (5715.0316735442) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.685) * exp(-T * 0.002710027100271) + + 0.315 * exp(-T * 0.00030441400304414) + exp(-6667 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[25] *= Corr * k_f; + qr[25] *= Corr * k_f * exp(-(g_RT[1] + g_RT[49] - g_RT[50])) * (refC); + // reaction 320: C3H7 + H <=> C2H5 + CH3 + k_f = 4.06 * exp((2.19) * logT - (447.8628325662) * invT); + qf[331] *= k_f; + qr[331] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[25] + g_RT[49])); + // reaction 321: C3H7 + OH <=> C2H5 + CH2OH + k_f = 24100000; + qf[332] *= k_f; + qr[332] *= k_f * exp(-(g_RT[4] - g_RT[18] - g_RT[25] + g_RT[49])); + // reaction 322: C3H7 + HO2 <=> C3H8 + O2 + k_f = 25500 * exp((0.255) * logT - (-474.533315853851) * invT); + qf[333] *= k_f; + qr[333] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[49] - g_RT[50])); + // reaction 323: C3H7 + HO2 => C2H5 + CH2O + OH + k_f = 24100000; + qf[334] *= k_f; + qr[334] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[17] - g_RT[25] + g_RT[49])) * + (refCinv); + // reaction 324: C3H7 + CH3 <=> 2 C2H5 + k_f = 19270000 * exp((-0.32) * logT); + qf[335] *= k_f; + qr[335] *= k_f * exp(-(g_RT[12] - 2.000000 * g_RT[25] + g_RT[49])); + // reaction 325: CH2F + H <=> CH2(S) + HF + k_f = 110000000; + qf[336] *= k_f; + qr[336] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[53] + g_RT[60])); + // reaction 326: CH2F + H <=> CHF + H2 + k_f = 50000000; + qf[337] *= k_f; + qr[337] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[60] - g_RT[63])); + // reaction 327: CHF3 + H <=> CF3 + H2 + k_f = 7.83 * exp((2.06) * logT - (6189.56498939805) * invT); + qf[338] *= k_f; + qr[338] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[58] - g_RT[62])); + // reaction 328: CHF3 + H <=> CH2F2 + F + k_f = 432 * exp((1.6) * logT - (31697.6177790393) * invT); + qf[339] *= k_f; + qr[339] *= k_f * exp(-(g_RT[1] - g_RT[54] - g_RT[57] + g_RT[58])); + // reaction 329: CHF + H <=> CH + HF + k_f = 65000000; + qf[340] *= k_f; + qr[340] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[53] + g_RT[63])); + // reaction 330: CHF + H <=> CF + H2 + k_f = 230000000; + qf[341] *= k_f; + qr[341] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[63] - g_RT[65])); + // reaction 331: CH + HF <=> CF + H2 + k_f = 20000000; + qf[342] *= k_f; + qr[342] *= k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[53] - g_RT[65])); + // reaction 332: CO + F + M <=> CFO + M + k_f = 30900000 * exp((-1.4) * logT - (-245.066516246898) * invT); + Corr = mixture + sc[0] + (17) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + qf[53] *= Corr * k_f; + qr[53] *= Corr * k_f * exp(-(g_RT[14] + g_RT[54] - g_RT[69])) * (refC); + // reaction 333: CFO + H <=> CO + HF + k_f = 25000000; + qf[343] *= k_f; + qr[343] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[53] + g_RT[69])); + // reaction 334: CH2F + O <=> CHFO + H + k_f = 57000000; + qf[344] *= k_f; + qr[344] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[60] - g_RT[68])); + // reaction 335: CHF2 + O <=> CF2O + H + k_f = 37000000; + qf[345] *= k_f; + qr[345] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[61] - g_RT[67])); + // reaction 336: CF3 + O <=> CF2O + F + k_f = 15400000; + qf[346] *= k_f; + qr[346] *= k_f * exp(-(g_RT[2] - g_RT[54] + g_RT[62] - g_RT[67])); + // reaction 337: CH2F + OH <=> CH2O + HF + k_f = 25000000; + qf[347] *= k_f; + qr[347] *= k_f * exp(-(g_RT[4] - g_RT[17] - g_RT[53] + g_RT[60])); + // reaction 338: CHF2 + OH <=> CHFO + HF + k_f = 10000000; + qf[348] *= k_f; + qr[348] *= k_f * exp(-(g_RT[4] - g_RT[53] + g_RT[61] - g_RT[68])); + // reaction 339: CF3 + OH <=> CF2O + HF + k_f = 14600000 * exp((-0.06) * logT - (-133.855633104055) * invT); + qf[349] *= k_f; + qr[349] *= k_f * exp(-(g_RT[4] - g_RT[53] + g_RT[62] - g_RT[67])); + // reaction 340: HF + M <=> F + H + M + k_f = 31200000 * exp(-(49979.4792477248) * invT); + Corr = mixture; + qf[54] *= Corr * k_f; + qr[54] *= Corr * k_f * exp(-(-g_RT[1] + g_RT[53] - g_RT[54])) * (refCinv); + // reaction 341: F + H2 <=> H + HF + k_f = 2560000 * exp((0.5) * logT - (327.090832773068) * invT); + qf[350] *= k_f; + qr[350] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[53] + g_RT[54])); + // reaction 342: F + OH <=> HF + O + k_f = 20000000; + qf[351] *= k_f; + qr[351] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[53] + g_RT[54])); + // reaction 343: F + HO2 <=> HF + O2 + k_f = 2890000 * exp((0.5) * logT); + qf[352] *= k_f; + qr[352] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[53] + g_RT[54])); + // reaction 344: F + H2O <=> HF + OH + k_f = 1300 * exp((1.5) * logT); + qf[353] *= k_f; + qr[353] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[53] + g_RT[54])); + // reaction 345: F + H2O2 <=> HF + HO2 + k_f = 1730000 * exp((0.5) * logT); + qf[354] *= k_f; + qr[354] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[53] + g_RT[54])); + // reaction 346: CH3F (+M) <=> CH2(S) + HF (+M) + k_f = 100000000000000 * exp(-(42773.4165934012) * invT); + Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + sc[53] + (5) * sc[56] + (5) * sc[57] + (5) * sc[58]; + redP = Corr / k_f * 15000000000 * exp(-(33966.6217251528) * invT); + Corr = redP / (1. + redP); + qf[29] *= Corr * k_f; + qr[29] *= Corr * k_f * exp(-(-g_RT[11] - g_RT[53] + g_RT[56])) * (refCinv); + // reaction 347: CHF + H2 <=> CH3F + k_f = 225000000000 * exp((-2.85) * logT - (6541.81665546136) * invT); + qf[355] *= k_f; + qr[355] *= k_f * exp(-(g_RT[0] - g_RT[56] + g_RT[63])) * (refC); + // reaction 348: CH2F + H <=> CH3F + k_f = 3.03e+15 * exp((-3.38) * logT - (1741.12966368433) * invT); + qf[356] *= k_f; + qr[356] *= k_f * exp(-(g_RT[1] - g_RT[56] + g_RT[60])) * (refC); + // reaction 349: CHF + HF + M <=> CH2F2 + M + k_f = 304000000000000 * exp((-3.26) * logT - (2043.05966316716) * invT); + Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + sc[53] + (5) * sc[56] + (5) * sc[57] + (5) * sc[58]; + qf[55] *= Corr * k_f; + qr[55] *= Corr * k_f * exp(-(g_RT[53] - g_RT[57] + g_RT[63])) * (refC); + // reaction 350: CF2 + H2 <=> CH2F2 + k_f = 1.7 * exp((-0.71) * logT - (20581.561631413) * invT); + qf[357] *= k_f; + qr[357] *= k_f * exp(-(g_RT[0] - g_RT[57] + g_RT[64])) * (refC); + // reaction 351: CHF2 + H <=> CH2F2 + k_f = 2.75 * exp((-0.32) * logT - (3869.73616003829) * invT); + qf[358] *= k_f; + qr[358] *= k_f * exp(-(g_RT[1] - g_RT[57] + g_RT[61])) * (refC); + // reaction 352: CHF3 + M <=> CF2 + HF + M + k_f = 3.41e+24 * exp((-4) * logT - (34747.1107738159) * invT); + Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + sc[53] + (5) * sc[56] + (5) * sc[57] + (5) * sc[58]; + qf[56] *= Corr * k_f; + qr[56] *= Corr * k_f * exp(-(-g_RT[53] + g_RT[58] - g_RT[64])) * (refCinv); + // reaction 353: CF4 + M <=> CF3 + F + M + k_f = 9e+28 * exp((-4.64) * logT - (61593.7198944977) * invT); + Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (5) * sc[56] + (5) * sc[57] + (5) * sc[58] + + (5) * sc[59]; + qf[57] *= Corr * k_f; + qr[57] *= Corr * k_f * exp(-(-g_RT[54] + g_RT[59] - g_RT[62])) * (refCinv); + // reaction 354: CH2(S) + HF <=> CHF + H2 + k_f = 20.8 * exp((1.27) * logT - (4191.79482615331) * invT); + qf[359] *= k_f; + qr[359] *= k_f * exp(-(-g_RT[0] + g_RT[11] + g_RT[53] - g_RT[63])); + // reaction 355: CH3 + F <=> CH2(S) + HF + k_f = 16200000000 * exp((-0.88) * logT - (-493.65554915443) * invT); + qf[360] *= k_f; + qr[360] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[53] + g_RT[54])); + // reaction 356: CH3 + F <=> CH2F + H + k_f = 1360000 * exp((-0.39) * logT - (-133.352416438251) * invT); + qf[361] *= k_f; + qr[361] *= k_f * exp(-(-g_RT[1] + g_RT[12] + g_RT[54] - g_RT[60])); + // reaction 357: CHF + HF <=> CF2 + H2 + k_f = 5.77 * exp((1.35) * logT - (9007.57831790448) * invT); + qf[362] *= k_f; + qr[362] *= k_f * exp(-(-g_RT[0] + g_RT[53] + g_RT[63] - g_RT[64])); + // reaction 358: CHF2 + H <=> CHF + HF + k_f = 149000000 * exp((-0.11) * logT - (50.8248832462767) * invT); + qf[363] *= k_f; + qr[363] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[61] - g_RT[63])); + // reaction 359: CHF2 + H <=> CF2 + H2 + k_f = 0.0055 * exp((2.42) * logT - (-211.350999637982) * invT); + qf[364] *= k_f; + qr[364] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[61] - g_RT[64])); + // reaction 360: CH2F + F <=> CHF + HF + k_f = 50000000; + qf[365] *= k_f; + qr[365] *= k_f * exp(-(-g_RT[53] + g_RT[54] + g_RT[60] - g_RT[63])); + // reaction 361: CF3 + H <=> CF2 + HF + k_f = 53300000; + qf[366] *= k_f; + qr[366] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[62] - g_RT[64])); + // reaction 362: CHF2 + F <=> CF2 + HF + k_f = 30000000; + qf[367] *= k_f; + qr[367] *= k_f * exp(-(-g_RT[53] + g_RT[54] + g_RT[61] - g_RT[64])); + // reaction 363: CH3F + H <=> CH2F + H2 + k_f = 0.0027 * exp((3) * logT - (2667.04832876501) * invT); + qf[368] *= k_f; + qr[368] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[56] - g_RT[60])); + // reaction 364: CH2F2 + H <=> CHF2 + H2 + k_f = 0.00165 * exp((3) * logT - (2818.01332850643) * invT); + qf[369] *= k_f; + qr[369] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[57] - g_RT[61])); + // reaction 365: CH3F + H <=> CH3 + HF + k_f = 275000000 * exp(-(15801.0033062682) * invT); + qf[370] *= k_f; + qr[370] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[53] + g_RT[56])); + // reaction 366: CH2F2 + H <=> CH2F + HF + k_f = 55000000 * exp(-(17159.6883039409) * invT); + qf[371] *= k_f; + qr[371] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[57] - g_RT[60])); + // reaction 367: CHF3 + H <=> CHF2 + HF + k_f = 211 * exp((1.77) * logT - (20028.0232990278) * invT); + qf[372] *= k_f; + qr[372] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[58] - g_RT[61])); + // reaction 368: CF4 + H <=> CF3 + HF + k_f = 3070 * exp((1.58) * logT - (20797.9447977091) * invT); + qf[373] *= k_f; + qr[373] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[59] - g_RT[62])); + // reaction 369: CF4 + H <=> CHF3 + F + k_f = 915 * exp((1.45) * logT - (31999.5477785221) * invT); + qf[374] *= k_f; + qr[374] *= k_f * exp(-(g_RT[1] - g_RT[54] - g_RT[58] + g_RT[59])); + // reaction 370: CH3F + O <=> CH2F + OH + k_f = 65 * exp((1.5) * logT - (3522.51666063304) * invT); + qf[375] *= k_f; + qr[375] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[56] - g_RT[60])); + // reaction 371: CH2F2 + O <=> CHF2 + OH + k_f = 22.5 * exp((1.5) * logT - (3069.62166140879) * invT); + qf[376] *= k_f; + qr[376] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[57] - g_RT[61])); + // reaction 372: CHF3 + O <=> CF3 + OH + k_f = 307000000 * exp(-(9535.95581699944) * invT); + qf[377] *= k_f; + qr[377] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[62])); + // reaction 373: CH3F + OH <=> CH2F + H2O + k_f = 260 * exp((1.5) * logT - (1479.45699746588) * invT); + qf[378] *= k_f; + qr[378] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[56] - g_RT[60])); + // reaction 374: CH2F2 + OH <=> CHF2 + H2O + k_f = 28 * exp((1.7) * logT - (1278.17033114399) * invT); + qf[379] *= k_f; + qr[379] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[57] - g_RT[61])); + // reaction 375: CHF3 + OH <=> CF3 + H2O + k_f = 12.5 * exp((1.55) * logT - (1846.80516350332) * invT); + qf[380] *= k_f; + qr[380] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[62])); + // reaction 376: CH2F + H2O2 <=> CH3F + HO2 + k_f = 12000 * exp(-(-301.929999482832) * invT); + qf[381] *= k_f; + qr[381] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[56] + g_RT[60])); + // reaction 377: CHF2 + H2O2 <=> CH2F2 + HO2 + k_f = 12000 * exp(-(-301.929999482832) * invT); + qf[382] *= k_f; + qr[382] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[57] + g_RT[61])); + // reaction 378: CF3 + H2O2 <=> CHF3 + HO2 + k_f = 12000 * exp(-(-301.929999482832) * invT); + qf[383] *= k_f; + qr[383] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[58] + g_RT[62])); + // reaction 379: CH3 + CH3F <=> CH2F + CH4 + k_f = 150000 * exp(-(5736.6699901738) * invT); + qf[384] *= k_f; + qr[384] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[56] - g_RT[60])); + // reaction 380: CH2F2 + CH3 <=> CH4 + CHF2 + k_f = 87000 * exp(-(5132.80999120814) * invT); + qf[385] *= k_f; + qr[385] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[57] - g_RT[61])); + // reaction 381: CF3 + CH4 <=> CH3 + CHF3 + k_f = 834000 * exp(-(5495.12599058754) * invT); + qf[386] *= k_f; + qr[386] *= k_f * exp(-(-g_RT[12] + g_RT[13] - g_RT[58] + g_RT[62])); + // reaction 382: C2H3 + CH3F <=> C2H4 + CH2F + k_f = 150000 * exp(-(5183.13165778861) * invT); + qf[387] *= k_f; + qr[387] *= k_f * exp(-(g_RT[23] - g_RT[24] + g_RT[56] - g_RT[60])); + // reaction 383: C2H3 + CH2F2 <=> C2H4 + CHF2 + k_f = 90000 * exp(-(4629.59332540342) * invT); + qf[388] *= k_f; + qr[388] *= k_f * exp(-(g_RT[23] - g_RT[24] + g_RT[57] - g_RT[61])); + // reaction 384: C2H4 + CF3 <=> C2H3 + CHF3 + k_f = 800000 * exp(-(6038.59998965664) * invT); + qf[389] *= k_f; + qr[389] *= k_f * exp(-(-g_RT[23] + g_RT[24] - g_RT[58] + g_RT[62])); + // reaction 385: CF3 + CH3F <=> CH2F + CHF3 + k_f = 575000 * exp(-(5641.05882367091) * invT); + qf[390] *= k_f; + qr[390] *= k_f * exp(-(g_RT[56] - g_RT[58] - g_RT[60] + g_RT[62])); + // reaction 386: CH2F + CH2F2 <=> CH3F + CHF2 + k_f = 90000 * exp(-(7045.03332126608) * invT); + qf[391] *= k_f; + qr[391] *= k_f * exp(-(-g_RT[56] + g_RT[57] + g_RT[60] - g_RT[61])); + // reaction 387: CF3 + CH2F2 <=> CHF2 + CHF3 + k_f = 427000 * exp(-(5686.34832359333) * invT); + qf[392] *= k_f; + qr[392] *= k_f * exp(-(g_RT[57] - g_RT[58] - g_RT[61] + g_RT[62])); + // reaction 388: CH2F + CH3OH <=> CH3F + CH3O + k_f = 1.44e-05 * exp((3.1) * logT - (4931.52332488625) * invT); + qf[393] *= k_f; + qr[393] *= k_f * exp(-(-g_RT[19] + g_RT[20] - g_RT[56] + g_RT[60])); + // reaction 389: CH3OH + CHF2 <=> CH2F2 + CH3O + k_f = 1.44e-05 * exp((3.1) * logT - (4528.94999224248) * invT); + qf[394] *= k_f; + qr[394] *= k_f * exp(-(-g_RT[19] + g_RT[20] - g_RT[57] + g_RT[61])); + // reaction 390: CF3 + CH3OH <=> CH3O + CHF3 + k_f = 1.44e-05 * exp((3.1) * logT - (2767.69166192596) * invT); + qf[395] *= k_f; + qr[395] *= k_f * exp(-(-g_RT[19] + g_RT[20] - g_RT[58] + g_RT[62])); + // reaction 391: CH2F + CH3OH <=> CH2OH + CH3F + k_f = 3.2e-05 * exp((3.2) * logT - (5032.1666580472) * invT); + qf[396] *= k_f; + qr[396] *= k_f * exp(-(-g_RT[18] + g_RT[20] - g_RT[56] + g_RT[60])); + // reaction 392: CH3OH + CHF2 <=> CH2F2 + CH2OH + k_f = 3.2e-05 * exp((3.2) * logT - (4679.91499198389) * invT); + qf[397] *= k_f; + qr[397] *= k_f * exp(-(-g_RT[18] + g_RT[20] - g_RT[57] + g_RT[61])); + // reaction 393: CF3 + CH3OH <=> CH2OH + CHF3 + k_f = 3.2e-05 * exp((3.2) * logT - (2868.3349950869) * invT); + qf[398] *= k_f; + qr[398] *= k_f * exp(-(-g_RT[18] + g_RT[20] - g_RT[58] + g_RT[62])); + // reaction 394: CH2F + CH2O <=> CH3F + HCO + k_f = 0.00554 * exp((2.81) * logT - (4176.69832617917) * invT); + qf[399] *= k_f; + qr[399] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[56] + g_RT[60])); + // reaction 395: CH2O + CHF2 <=> CH2F2 + HCO + k_f = 0.00554 * exp((2.81) * logT - (3925.08999327681) * invT); + qf[400] *= k_f; + qr[400] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[57] + g_RT[61])); + // reaction 396: CF3 + CH2O <=> CHF3 + HCO + k_f = 0.00554 * exp((2.81) * logT - (2314.79666270171) * invT); + qf[401] *= k_f; + qr[401] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[58] + g_RT[62])); + // reaction 397: CH2F + HCO <=> CH3F + CO + k_f = 90000000; + qf[402] *= k_f; + qr[402] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[56] + g_RT[60])); + // reaction 398: CHF2 + HCO <=> CH2F2 + CO + k_f = 90000000; + qf[403] *= k_f; + qr[403] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[57] + g_RT[61])); + // reaction 399: CF3 + HCO <=> CHF3 + CO + k_f = 90000000; + qf[404] *= k_f; + qr[404] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[58] + g_RT[62])); + // reaction 400: CH2F + HCO <=> CH2CO + HF + k_f = 30000000; + qf[405] *= k_f; + qr[405] *= k_f * exp(-(g_RT[16] - g_RT[28] - g_RT[53] + g_RT[60])); + // reaction 401: CH2F + O2 => CHFO + H + O + k_f = 2260 * exp((1.14) * logT - (14341.6749754345) * invT); + qf[406] *= k_f; + qr[406] *= k_f * exp(-(-g_RT[1] - g_RT[2] + g_RT[3] + g_RT[60] - g_RT[68])) * + (refCinv); + // reaction 402: CHF2 + O2 => CF2O + H + O + k_f = 2260 * exp((1.14) * logT - (8303.07498577788) * invT); + qf[407] *= k_f; + qr[407] *= k_f * exp(-(-g_RT[1] - g_RT[2] + g_RT[3] + g_RT[61] - g_RT[67])) * + (refCinv); + // reaction 403: CF3 + O2 <=> CF3O + O + k_f = 2260 * exp((1.14) * logT - (10819.1583148015) * invT); + qf[408] *= k_f; + qr[408] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[62] - g_RT[66])); + // reaction 404: CH2F + HO2 => CHFO + H + OH + k_f = 15000000; + qf[409] *= k_f; + qr[409] *= k_f * exp(-(-g_RT[1] - g_RT[4] + g_RT[6] + g_RT[60] - g_RT[68])) * + (refCinv); + // reaction 405: CHF2 + HO2 => CF2O + H + OH + k_f = 15000000; + qf[410] *= k_f; + qr[410] *= k_f * exp(-(-g_RT[1] - g_RT[4] + g_RT[6] + g_RT[61] - g_RT[67])) * + (refCinv); + // reaction 406: CF3 + HO2 <=> CF3O + OH + k_f = 10000000; + qf[411] *= k_f; + qr[411] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[62] - g_RT[66])); + // reaction 407: CH2F + HO2 <=> CH3F + O2 + k_f = 3000000; + qf[412] *= k_f; + qr[412] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[56] + g_RT[60])); + // reaction 408: CHF2 + HO2 <=> CH2F2 + O2 + k_f = 3000000; + qf[413] *= k_f; + qr[413] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[57] + g_RT[61])); + // reaction 409: CF3 + HO2 <=> CHF3 + O2 + k_f = 2000000; + qf[414] *= k_f; + qr[414] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[58] + g_RT[62])); + // reaction 410: CF3O + M <=> CF2O + F + M + k_f = 9.03e+20 * exp((-3.42) * logT - (10919.8016479624) * invT); + Corr = mixture; + qf[58] *= Corr * k_f; + qr[58] *= Corr * k_f * exp(-(-g_RT[54] + g_RT[66] - g_RT[67])) * (refCinv); + // reaction 411: CF3O + H <=> CF2O + HF + k_f = 100000000; + qf[415] *= k_f; + qr[415] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[66] - g_RT[67])); + // reaction 412: CF3O + H2 => CF2O + H + HF + k_f = 10000000 * exp(-(2516.0833290236) * invT); + qf[416] *= k_f; + qr[416] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[53] + g_RT[66] - g_RT[67])) * + (refCinv); + // reaction 413: CF3O + H2O => CF2O + HF + OH + k_f = 10000000 * exp(-(2516.0833290236) * invT); + qf[417] *= k_f; + qr[417] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[53] + g_RT[66] - g_RT[67])) * + (refCinv); + // reaction 414: CF3O + CH4 => CF2O + CH3 + HF + k_f = 8000000 * exp(-(1157.39833135086) * invT); + qf[418] *= k_f; + qr[418] *= k_f * + exp(-(-g_RT[12] + g_RT[13] - g_RT[53] + g_RT[66] - g_RT[67])) * + (refCinv); + // reaction 415: C2H6 + CF3O => C2H5 + CF2O + HF + k_f = 12000000 * exp(-(1157.39833135086) * invT); + qf[419] *= k_f; + qr[419] *= k_f * + exp(-(-g_RT[25] + g_RT[26] - g_RT[53] + g_RT[66] - g_RT[67])) * + (refCinv); + // reaction 416: C2H4 + CF3O => C2H3 + CF2O + HF + k_f = 10000000 * exp(-(2516.0833290236) * invT); + qf[420] *= k_f; + qr[420] *= k_f * + exp(-(-g_RT[23] + g_RT[24] - g_RT[53] + g_RT[66] - g_RT[67])) * + (refCinv); + // reaction 417: CF3O + CH2O => CF2O + HCO + HF + k_f = 5000000 * exp(-(2516.0833290236) * invT); + qf[421] *= k_f; + qr[421] *= k_f * + exp(-(-g_RT[16] + g_RT[17] - g_RT[53] + g_RT[66] - g_RT[67])) * + (refCinv); + // reaction 418: CF3O + HCO => CF2O + CO + HF + k_f = 5000000 * exp(-(1006.43333160944) * invT); + qf[422] *= k_f; + qr[422] *= k_f * + exp(-(-g_RT[14] + g_RT[16] - g_RT[53] + g_RT[66] - g_RT[67])) * + (refCinv); + // reaction 419: CHF + O2 <=> CHFO + O + k_f = 20000000 * exp(-(8303.07498577788) * invT); + qf[423] *= k_f; + qr[423] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[63] - g_RT[68])); + // reaction 420: CF2 + O2 <=> CF2O + O + k_f = 20000000 * exp(-(13335.2416438251) * invT); + qf[424] *= k_f; + qr[424] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[64] - g_RT[67])); + // reaction 421: CHF + O <=> CO + HF + k_f = 90000000; + qf[425] *= k_f; + qr[425] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[53] + g_RT[63])); + // reaction 422: CF2 + O <=> CFO + F + k_f = 24500000; + qf[426] *= k_f; + qr[426] *= k_f * exp(-(g_RT[2] - g_RT[54] + g_RT[64] - g_RT[69])); + // reaction 423: CHF + OH <=> CHFO + H + k_f = 20000000; + qf[427] *= k_f; + qr[427] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[63] - g_RT[68])); + // reaction 424: CF2 + OH <=> CF2O + H + k_f = 40000000; + qf[428] *= k_f; + qr[428] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[64] - g_RT[67])); + // reaction 425: CHF + OH <=> HCO + HF + k_f = 4000000; + qf[429] *= k_f; + qr[429] *= k_f * exp(-(g_RT[4] - g_RT[16] - g_RT[53] + g_RT[63])); + // reaction 426: CF2 + OH <=> CFO + HF + k_f = 10000000; + qf[430] *= k_f; + qr[430] *= k_f * exp(-(g_RT[4] - g_RT[53] + g_RT[64] - g_RT[69])); + // reaction 427: CHF + HO2 <=> CHFO + OH + k_f = 10000000; + qf[431] *= k_f; + qr[431] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[63] - g_RT[68])); + // reaction 428: CF2 + HO2 <=> CF2O + OH + k_f = 10000000 * exp(-(1761.25833031652) * invT); + qf[432] *= k_f; + qr[432] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[64] - g_RT[67])); + // reaction 429: CHF + HO2 <=> CH2F + O2 + k_f = 2000000; + qf[433] *= k_f; + qr[433] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[60] + g_RT[63])); + // reaction 430: CF2 + HO2 <=> CHF2 + O2 + k_f = 2000000 * exp(-(1761.25833031652) * invT); + qf[434] *= k_f; + qr[434] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[61] + g_RT[64])); + // reaction 431: CHF + H2O <=> CH2O + HF + k_f = 5000000 * exp(-(3270.90832773068) * invT); + qf[435] *= k_f; + qr[435] *= k_f * exp(-(g_RT[5] - g_RT[17] - g_RT[53] + g_RT[63])); + // reaction 432: CF2 + H2O <=> CHFO + HF + k_f = 5000000 * exp(-(12580.416645118) * invT); + qf[436] *= k_f; + qr[436] *= k_f * exp(-(g_RT[5] - g_RT[53] + g_RT[64] - g_RT[68])); + // reaction 433: CF2 (+M) <=> CF + F (+M) + k_f = 530000000000000 * exp(-(59530.5315646983) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48] + sc[53] + (5) * sc[56] + (5) * sc[57] + + (5) * sc[58] + (5) * sc[59]; + redP = Corr / k_f * 2290000000 * exp(-(48042.0950843766) * invT); + Corr = redP / (1. + redP); + qf[30] *= Corr * k_f; + qr[30] *= Corr * k_f * exp(-(-g_RT[54] + g_RT[64] - g_RT[65])) * (refCinv); + // reaction 434: CF2 + H <=> CF + HF + k_f = 39800000 * exp(-(2284.60366275343) * invT); + qf[437] *= k_f; + qr[437] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[64] - g_RT[65])); + // reaction 435: CH2O + CHF <=> CH2F + HCO + k_f = 10000000 * exp(-(7548.2499870708) * invT); + qf[438] *= k_f; + qr[438] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[60] + g_RT[63])); + // reaction 436: CH2O + CHF <=> CH2CO + HF + k_f = 10000000 * exp(-(7548.2499870708) * invT); + qf[439] *= k_f; + qr[439] *= k_f * exp(-(g_RT[17] - g_RT[28] - g_RT[53] + g_RT[63])); + // reaction 437: CF2 + CH2O <=> CHF2 + HCO + k_f = 10000000 * exp(-(20631.8832979935) * invT); + qf[440] *= k_f; + qr[440] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[61] + g_RT[64])); + // reaction 438: CHF + HCO <=> CH2F + CO + k_f = 20000000 * exp(-(7548.2499870708) * invT); + qf[441] *= k_f; + qr[441] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[60] + g_RT[63])); + // reaction 439: CF2 + HCO <=> CHF2 + CO + k_f = 20000000 * exp(-(20631.8832979935) * invT); + qf[442] *= k_f; + qr[442] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[61] + g_RT[64])); + // reaction 440: CF + O2 <=> CFO + O + k_f = 6620000 * exp(-(850.436165209976) * invT); + qf[443] *= k_f; + qr[443] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[65] - g_RT[69])); + // reaction 441: CF + H2O <=> CHFO + H + k_f = 20000000 * exp(-(8554.68331868023) * invT); + qf[444] *= k_f; + qr[444] *= k_f * exp(-(-g_RT[1] + g_RT[5] + g_RT[65] - g_RT[68])); + // reaction 442: CF + H <=> C + HF + k_f = 80000000 * exp(-(583.731332333475) * invT); + qf[445] *= k_f; + qr[445] *= k_f * exp(-(g_RT[1] - g_RT[8] - g_RT[53] + g_RT[65])); + // reaction 443: CF + O <=> CO + F + k_f = 80000000 * exp(-(709.535498784655) * invT); + qf[446] *= k_f; + qr[446] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[54] + g_RT[65])); + // reaction 444: CF + OH <=> CO + HF + k_f = 80000000 * exp(-(709.535498784655) * invT); + qf[447] *= k_f; + qr[447] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[53] + g_RT[65])); + // reaction 445: CF + HO2 => CFO + OH + k_f = 30000000; + qf[448] *= k_f; + qr[448] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[65] - g_RT[69])); + // reaction 446: C2H4 + CF => C2H2 + CH2F + k_f = 10000000; + qf[449] *= k_f; + qr[449] *= k_f * exp(-(-g_RT[22] + g_RT[24] - g_RT[60] + g_RT[65])); + // reaction 447: CF + CH2O => CHF + HCO + k_f = 10000000 * exp(-(4025.73332643776) * invT); + qf[450] *= k_f; + qr[450] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[63] + g_RT[65])); + // reaction 448: CF + HCO => CHF + CO + k_f = 10000000; + qf[451] *= k_f; + qr[451] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[63] + g_RT[65])); + // reaction 449: CHFO + M <=> CO + HF + M + k_f = 2.48e+19 * exp((-3) * logT - (21638.3166296029) * invT); + Corr = mixture; + qf[59] *= Corr * k_f; + qr[59] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[53] + g_RT[68])) * (refCinv); + // reaction 450: CFO + F <=> CF2O + k_f = 1000000; + qf[452] *= k_f; + qr[452] *= k_f * exp(-(g_RT[54] - g_RT[67] + g_RT[69])) * (refC); + // reaction 451: CHFO + H <=> CFO + H2 + k_f = 110 * exp((1.77) * logT - (1509.64999741416) * invT); + qf[453] *= k_f; + qr[453] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[68] - g_RT[69])); + // reaction 452: CF2O + H <=> CFO + HF + k_f = 24 * exp((1.88) * logT - (18065.4783023894) * invT); + qf[454] *= k_f; + qr[454] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[67] - g_RT[69])); + // reaction 453: CF2O + H <=> CFO + HF + k_f = 12000 * exp((0.83) * logT - (11221.7316474452) * invT); + qf[455] *= k_f; + qr[455] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[67] - g_RT[69])); + // reaction 454: CF2O + H <=> CFO + HF + k_f = 550 * exp((1.42) * logT - (9510.7949837092) * invT); + qf[456] *= k_f; + qr[456] *= k_f * exp(-(g_RT[1] - g_RT[53] + g_RT[67] - g_RT[69])); + // reaction 455: CF2O + H2O => CO2 + 2 HF + k_f = 7.4e-09 * exp((3.84) * logT - (12630.7383116985) * invT); + qf[457] *= k_f; + qr[457] *= k_f * exp(-(g_RT[5] - g_RT[15] - 2.000000 * g_RT[53] + g_RT[67])) * + (refCinv); + // reaction 456: CHFO + O <=> CFO + OH + k_f = 9000000 * exp(-(1549.90733067854) * invT); + qf[458] *= k_f; + qr[458] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[68] - g_RT[69])); + // reaction 457: CHFO + OH <=> CFO + H2O + k_f = 1720 * exp((1.18) * logT - (-224.93784961471) * invT); + qf[459] *= k_f; + qr[459] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[68] - g_RT[69])); + // reaction 458: CF2O + OH => CO2 + F + HF + k_f = 0.0027 * exp((2.38) * logT - (10567.5499818991) * invT); + qf[460] *= k_f; + qr[460] *= k_f * exp(-(g_RT[4] - g_RT[15] - g_RT[53] - g_RT[54] + g_RT[67])) * + (refCinv); + // reaction 459: CFO + H2O2 <=> CHFO + HO2 + k_f = 100000 * exp(-(1962.54499663841) * invT); + qf[461] *= k_f; + qr[461] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[68] + g_RT[69])); + // reaction 460: CH3 + CHFO <=> CFO + CH4 + k_f = 2000000 * exp(-(4528.94999224248) * invT); + qf[462] *= k_f; + qr[462] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[68] - g_RT[69])); + // reaction 461: CH2F + CHFO <=> CFO + CH3F + k_f = 2000000 * exp(-(4528.94999224248) * invT); + qf[463] *= k_f; + qr[463] *= k_f * exp(-(-g_RT[56] + g_RT[60] + g_RT[68] - g_RT[69])); + // reaction 462: CHF2 + CHFO <=> CFO + CH2F2 + k_f = 2000000 * exp(-(4528.94999224248) * invT); + qf[464] *= k_f; + qr[464] *= k_f * exp(-(-g_RT[57] + g_RT[61] + g_RT[68] - g_RT[69])); + // reaction 463: CF3 + CHFO <=> CFO + CHF3 + k_f = 2000000 * exp(-(4528.94999224248) * invT); + qf[465] *= k_f; + qr[465] *= k_f * exp(-(-g_RT[58] + g_RT[62] + g_RT[68] - g_RT[69])); + // reaction 464: C2H3 + CHFO <=> C2H4 + CFO + k_f = 2000000 * exp(-(2516.0833290236) * invT); + qf[466] *= k_f; + qr[466] *= k_f * exp(-(g_RT[23] - g_RT[24] + g_RT[68] - g_RT[69])); + // reaction 465: CFO + O <=> CO2 + F + k_f = 30000000; + qf[467] *= k_f; + qr[467] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[54] + g_RT[69])); + // reaction 466: CFO + OH <=> CO2 + HF + k_f = 30000000; + qf[468] *= k_f; + qr[468] *= k_f * exp(-(g_RT[4] - g_RT[15] - g_RT[53] + g_RT[69])); + // reaction 467: CFO + HO2 => CO2 + F + OH + k_f = 30000000; + qf[469] *= k_f; + qr[469] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[15] - g_RT[54] + g_RT[69])) * + (refCinv); + // reaction 468: CFO + CH3 <=> CH2CO + HF + k_f = 27000000; + qf[470] *= k_f; + qr[470] *= k_f * exp(-(g_RT[12] - g_RT[28] - g_RT[53] + g_RT[69])); + // reaction 469: 2 CFO <=> CF2O + CO + k_f = 22300000 * exp(-(160.022899725901) * invT); + qf[471] *= k_f; + qr[471] *= k_f * exp(-(-g_RT[14] - g_RT[67] + 2.000000 * g_RT[69])); + // reaction 470: CH2F + CH3 <=> C2H4 + HF + k_f = 18500000000000 * exp((-1.86) * logT - (941.015165054826) * invT); + qf[472] *= k_f; + qr[472] *= k_f * exp(-(g_RT[12] - g_RT[24] - g_RT[53] + g_RT[60])); + // reaction 471: CH2(S) + CH3F <=> C2H4 + HF + k_f = 30000000; + qf[473] *= k_f; + qr[473] *= k_f * exp(-(g_RT[11] - g_RT[24] - g_RT[53] + g_RT[56])); + // reaction 472: CH4 + CHF <=> C2H4 + HF + k_f = 40000000 * exp(-(7548.2499870708) * invT); + qf[474] *= k_f; + qr[474] *= k_f * exp(-(g_RT[13] - g_RT[24] - g_RT[53] + g_RT[63])); + // reaction 473: CH2F + CH3 <=> CH4 + CHF + k_f = 30000000 * exp(-(1710.93666373605) * invT); + qf[475] *= k_f; + qr[475] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[60] - g_RT[63])); + // reaction 474: 2 CH2F <=> CH3F + CHF + k_f = 30000000 * exp(-(2415.43999586265) * invT); + qf[476] *= k_f; + qr[476] *= k_f * exp(-(-g_RT[56] + 2.000000 * g_RT[60] - g_RT[63])); + // reaction 475: CH2F + CHF2 <=> CH2F2 + CHF + k_f = 10000000 * exp(-(2214.15332954077) * invT); + qf[477] *= k_f; + qr[477] *= k_f * exp(-(-g_RT[57] + g_RT[60] + g_RT[61] - g_RT[63])); + // reaction 476: CF3 + CH2F <=> CHF + CHF3 + k_f = 30000000 * exp(-(2314.79666270171) * invT); + qf[478] *= k_f; + qr[478] *= k_f * exp(-(-g_RT[58] + g_RT[60] + g_RT[62] - g_RT[63])); + // reaction 477: CH3 + CHF2 <=> CF2 + CH4 + k_f = 25000000 * exp(-(402.573332643776) * invT); + qf[479] *= k_f; + qr[479] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[61] - g_RT[64])); + // reaction 478: CH2F + CHF2 <=> CF2 + CH3F + k_f = 30000000 * exp(-(1107.07666477038) * invT); + qf[480] *= k_f; + qr[480] *= k_f * exp(-(-g_RT[56] + g_RT[60] + g_RT[61] - g_RT[64])); + // reaction 479: 2 CHF2 <=> CF2 + CH2F2 + k_f = 30000000 * exp(-(805.146665287552) * invT); + qf[481] *= k_f; + qr[481] *= k_f * exp(-(-g_RT[57] + 2.000000 * g_RT[61] - g_RT[64])); + // reaction 480: CF3 + CHF2 <=> CF2 + CHF3 + k_f = 30000000 * exp(-(1006.43333160944) * invT); + qf[482] *= k_f; + qr[482] *= k_f * exp(-(-g_RT[58] + g_RT[61] + g_RT[62] - g_RT[64])); + // reaction 481: CH2(S) + CHF <=> C2H2 + HF + k_f = 170200000000000 * exp((-2.12) * logT - (1197.65566461523) * invT); + qf[483] *= k_f; + qr[483] *= k_f * exp(-(g_RT[11] - g_RT[22] - g_RT[53] + g_RT[63])); + // reaction 482: CH2 + CH2F <=> C2H4 + F + k_f = 40000000; + qf[484] *= k_f; + qr[484] *= k_f * exp(-(g_RT[10] - g_RT[24] - g_RT[54] + g_RT[60])); + // reaction 483: CH2(S) + CH2F <=> C2H4 + F + k_f = 2000000; + qf[485] *= k_f; + qr[485] *= k_f * exp(-(g_RT[11] - g_RT[24] - g_RT[54] + g_RT[60])); + // reaction 484: F + HCCO <=> CHF + CO + k_f = 30000000; + qf[486] *= k_f; + qr[486] *= k_f * exp(-(-g_RT[14] + g_RT[27] + g_RT[54] - g_RT[63])); + // reaction 485: CH4 + F <=> CH3 + HF + k_f = 5900000 * exp((0.5) * logT - (226.447499612124) * invT); + qf[487] *= k_f; + qr[487] *= k_f * exp(-(-g_RT[12] + g_RT[13] - g_RT[53] + g_RT[54])); + // reaction 486: CH3F + F <=> CH2F + HF + k_f = 135000000 * exp(-(603.859998965664) * invT); + qf[488] *= k_f; + qr[488] *= k_f * exp(-(-g_RT[53] + g_RT[54] + g_RT[56] - g_RT[60])); + // reaction 487: CH2F2 + F <=> CHF2 + HF + k_f = 90000000 * exp(-(930.950831738731) * invT); + qf[489] *= k_f; + qr[489] *= k_f * exp(-(-g_RT[53] + g_RT[54] + g_RT[57] - g_RT[61])); + // reaction 488: CHF3 + F <=> CF3 + HF + k_f = 45000000 * exp(-(1861.90166347746) * invT); + qf[490] *= k_f; + qr[490] *= k_f * exp(-(-g_RT[53] + g_RT[54] + g_RT[58] - g_RT[62])); + // reaction 489: CH3OH + F <=> CH3O + HF + k_f = 2620 * exp((1.44) * logT - (-103.159416489968) * invT); + qf[491] *= k_f; + qr[491] *= k_f * exp(-(-g_RT[19] + g_RT[20] - g_RT[53] + g_RT[54])); + // reaction 490: CH3OH + F <=> CH2OH + HF + k_f = 46.2 * exp((1.97) * logT - (-150.964999741416) * invT); + qf[492] *= k_f; + qr[492] *= k_f * exp(-(-g_RT[18] + g_RT[20] - g_RT[53] + g_RT[54])); + // reaction 491: CH2O + F <=> HCO + HF + k_f = 60000000 * exp(-(1006.43333160944) * invT); + qf[493] *= k_f; + qr[493] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[53] + g_RT[54])); + // reaction 492: CHFO + F <=> CFO + HF + k_f = 26500000 * exp(-(905.789998448495) * invT); + qf[494] *= k_f; + qr[494] *= k_f * exp(-(-g_RT[53] + g_RT[54] + g_RT[68] - g_RT[69])); + // reaction 493: CH3O + F <=> CH2O + HF + k_f = 30000000; + qf[495] *= k_f; + qr[495] *= k_f * exp(-(-g_RT[17] + g_RT[19] - g_RT[53] + g_RT[54])); + // reaction 494: F + HCO <=> CO + HF + k_f = 10000000; + qf[496] *= k_f; + qr[496] *= k_f * exp(-(-g_RT[14] + g_RT[16] - g_RT[53] + g_RT[54])); + // reaction 495: C2H6 + F <=> C2H5 + HF + k_f = 8000000 * exp(-(150.964999741416) * invT); + qf[497] *= k_f; + qr[497] *= k_f * exp(-(-g_RT[25] + g_RT[26] - g_RT[53] + g_RT[54])); + // reaction 496: C2H4 + F <=> C2H3 + HF + k_f = 100000000 * exp(-(1006.43333160944) * invT); + qf[498] *= k_f; + qr[498] *= k_f * exp(-(-g_RT[23] + g_RT[24] - g_RT[53] + g_RT[54])); + // reaction 497: C2H3 + F <=> C2H2 + HF + k_f = 20000000; + qf[499] *= k_f; + qr[499] *= k_f * exp(-(-g_RT[22] + g_RT[23] - g_RT[53] + g_RT[54])); + // reaction 498: CF3 (+M) <=> CF2 + F (+M) + k_f = 1e+15 * exp(-(41449.9567623348) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48] + sc[53] + (5) * sc[56] + (5) * sc[57] + + (5) * sc[58]; + redP = Corr / k_f * 5000000000 * exp(-(30021.9062819096) * invT); + Corr = redP / (1. + redP); + qf[31] *= Corr * k_f; + qr[31] *= Corr * k_f * exp(-(-g_RT[54] + g_RT[62] - g_RT[64])) * (refCinv); + // reaction 499: CF4 + CH3 <=> CF3 + CH3F + k_f = 0.0964 * exp((2.41) * logT - (13149.0514774773) * invT); + qf[500] *= k_f; + qr[500] *= k_f * exp(-(g_RT[12] - g_RT[56] + g_RT[59] - g_RT[62])); + // reaction 500: CF3O + CO <=> CF3 + CO2 + k_f = 31300; + qf[501] *= k_f; + qr[501] *= k_f * exp(-(g_RT[14] - g_RT[15] - g_RT[62] + g_RT[66])); + // reaction 501: CF2 + CFO <=> CF3 + CO + k_f = 540000; + qf[502] *= k_f; + qr[502] *= k_f * exp(-(-g_RT[14] - g_RT[62] + g_RT[64] + g_RT[69])); + // reaction 502: 2 F + M <=> F2 + M + k_f = 100; + Corr = mixture; + qf[60] *= Corr * k_f; + qr[60] *= Corr * k_f * exp(-(2.000000 * g_RT[54] - g_RT[55])) * (refC); + // reaction 503: F2 + H <=> F + HF + k_f = 2900 * exp((1.4) * logT - (669.278165520277) * invT); + qf[503] *= k_f; + qr[503] *= k_f * exp(-(g_RT[1] - g_RT[53] - g_RT[54] + g_RT[55])); + // reaction 504: CF3 + F2 <=> CF4 + F + k_f = 2650000 * exp(-(1258.0416645118) * invT); + qf[504] *= k_f; + qr[504] *= k_f * exp(-(-g_RT[54] + g_RT[55] - g_RT[59] + g_RT[62])); + // reaction 505: CH3 + F2 <=> CH3F + F + k_f = 4000000 * exp(-(553.538332385192) * invT); + qf[505] *= k_f; + qr[505] *= k_f * exp(-(g_RT[12] - g_RT[54] + g_RT[55] - g_RT[56])); + // reaction 506: CF2 + F2 <=> CF3 + F + k_f = 1200000 * exp(-(1509.64999741416) * invT); + qf[506] *= k_f; + qr[506] *= k_f * exp(-(-g_RT[54] + g_RT[55] - g_RT[62] + g_RT[64])); + // reaction 507: CFO + F2 <=> CF2O + F + k_f = 1000000; + qf[507] *= k_f; + qr[507] *= k_f * exp(-(-g_RT[54] + g_RT[55] - g_RT[67] + g_RT[69])); + // reaction 508: F2 + H2 <=> F + H + HF + k_f = 3440000 * exp(-(9958.6578162754) * invT); + qf[508] *= k_f; + qr[508] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[53] - g_RT[54] + g_RT[55])) * + (refCinv); + // reaction 509: CO + F2 <=> CFO + F + k_f = 470000 * exp(-(6793.42498836372) * invT); + qf[509] *= k_f; + qr[509] *= k_f * exp(-(g_RT[14] - g_RT[54] + g_RT[55] - g_RT[69])); + // reaction 510: C + F2 <=> CF + F + k_f = 1700000 * exp(-(754.82499870708) * invT); + qf[510] *= k_f; + qr[510] *= k_f * exp(-(g_RT[8] - g_RT[54] + g_RT[55] - g_RT[65])); + // reaction 511: CF + F2 <=> CF2 + F + k_f = 2400000; + qf[511] *= k_f; + qr[511] *= k_f * exp(-(-g_RT[54] + g_RT[55] - g_RT[64] + g_RT[65])); + // reaction 512: CH4 + F2 <=> CH3 + F + HF + k_f = 2000000 * exp(-(5651.123156987) * invT); + qf[512] *= k_f; + qr[512] *= k_f * + exp(-(-g_RT[12] + g_RT[13] - g_RT[53] - g_RT[54] + g_RT[55])) * + (refCinv); + // reaction 513: F2 + OH <=> F + HF + O + k_f = 70000000 * exp(-(4528.94999224248) * invT); + qf[513] *= k_f; + qr[513] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[53] - g_RT[54] + g_RT[55])) * + (refCinv); + // reaction 514: C3H8 + F <=> HF + nC3H7 + k_f = 35000000; + qf[514] *= k_f; + qr[514] *= k_f * exp(-(g_RT[50] - g_RT[53] + g_RT[54] - g_RT[71])); + // reaction 515: C3H8 + F <=> HF + iC3H7 + k_f = 41000000; + qf[515] *= k_f; + qr[515] *= k_f * exp(-(g_RT[50] - g_RT[53] + g_RT[54] - g_RT[70])); + // reaction 516: C3H8 + CF3 <=> CHF3 + nC3H7 + k_f = 540000 * exp(-(4297.47032597231) * invT); + qf[516] *= k_f; + qr[516] *= k_f * exp(-(g_RT[50] - g_RT[58] + g_RT[62] - g_RT[71])); + // reaction 517: C3H8 + CF3 <=> CHF3 + iC3H7 + k_f = 180000 * exp(-(3280.97266104677) * invT); + qf[517] *= k_f; + qr[517] *= k_f * exp(-(g_RT[50] - g_RT[58] + g_RT[62] - g_RT[70])); +} + +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) +{ + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + const amrex::Real refC = 101325 / 8.31446 * invT; + const amrex::Real refCinv = 1 / refC; + + for (int i = 0; i < 72; ++i) { + wdot[i] = 0.0; + } + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 72; ++i) { + mixture += sc[i]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[72]; + gibbs(g_RT, T); + + { + // reaction 49: CH2 + H (+M) <=> CH3 (+M) + const amrex::Real k_f = 600000000; + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = Corr / k_f * 104000000000000 * + exp(-2.76 * logT - 805.146665287552 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.438 * exp(-T * 0.010989010989011) + + 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[10]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[10] - g_RT[12])) * (refC) * (sc[12]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[10] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 51: CH3 + H (+M) <=> CH4 (+M) + const amrex::Real k_f = + 13900000000 * exp((-0.534) * logT - (269.72413287133) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + (2) * sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 2.62e+21 * exp(-4.76 * logT - 1227.84866456352 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.217 * exp(-T * 0.0135135135135135) + + 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[12]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[12] - g_RT[13])) * (refC) * (sc[13]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[12] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 53: H + HCO (+M) <=> CH2O (+M) + const amrex::Real k_f = + 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 2470000000000 * exp(-2.57 * logT - 213.867082967006 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2176 * exp(-T * 0.003690036900369) + + 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[16]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[16] - g_RT[17])) * (refC) * (sc[17]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[16] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 55: CH2O + H (+M) <=> CH2OH (+M) + const amrex::Real k_f = + 540000 * exp((0.454) * logT - (1811.57999689699) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 1.27e+20 * exp(-4.82 * logT - 3286.00482770482 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2813 * exp(-T * 0.00970873786407767) + + 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[17]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[18])) * (refC) * (sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 56: CH2O + H (+M) <=> CH3O (+M) + const amrex::Real k_f = + 540000 * exp((0.454) * logT - (1308.36333109227) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 2.2e+18 * exp(-4.8 * logT - 2797.88466187424 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.242 * exp(-T * 0.0106382978723404) + + 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[17]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[19])) * (refC) * (sc[19]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[17] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 58: CH2OH + H (+M) <=> CH3OH (+M) + const amrex::Real k_f = + 1055000 * exp((0.5) * logT - (43.2766332592059) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 4.36e+19 * exp(-4.65 * logT - 2556.34066228798 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4 * exp(-T * 0.01) + 0.6 * exp(-T * 1.11111111111111e-05) + + exp(-10000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[18]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[18] - g_RT[20])) * (refC) * (sc[20]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[18] -= qdot; + wdot[20] += qdot; + } + + { + // reaction 62: CH3O + H (+M) <=> CH3OH (+M) + const amrex::Real k_f = + 2430000 * exp((0.515) * logT - (25.160833290236) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 4.66e+29 * exp(-7.44 * logT - 7085.29065453045 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3 * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + + exp(-10000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[19]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[19] - g_RT[20])) * (refC) * (sc[20]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + } + + { + // reaction 69: C2H + H (+M) <=> C2H2 (+M) + const amrex::Real k_f = 100000000000 * exp((-1) * logT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 3.75e+21 * exp(-4.8 * logT - 956.111665028967 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3536 * exp(-T * 0.00757575757575758) + + 0.6464 * exp(-T * 0.000760456273764259) + exp(-5566 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[21]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[21] - g_RT[22])) * (refC) * (sc[22]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[21] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 70: C2H2 + H (+M) <=> C2H3 (+M) + const amrex::Real k_f = 5600000 * exp(-(1207.71999793133) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 3.8e+28 * exp(-7.27 * logT - 3633.22432711008 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2493 * exp(-T * 0.0101522842639594) + + 0.7507 * exp(-T * 0.000768049155145929) + exp(-4167 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[22]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[22] - g_RT[23])) * (refC) * (sc[23]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[22] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 71: C2H3 + H (+M) <=> C2H4 (+M) + const amrex::Real k_f = + 6080000 * exp((0.27) * logT - (140.900666425322) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.67933047167 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.218 * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[23]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[23] - g_RT[24])) * (refC) * (sc[24]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[23] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 73: C2H4 + H (+M) <=> C2H5 (+M) + const amrex::Real k_f = + 540000 * exp((0.454) * logT - (915.85433176459) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 6e+29 * exp(-7.62 * logT - 3507.4201606589 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.0247000000000001 * exp(-T * 0.00476190476190476) + + 0.9753 * exp(-T * 0.00101626016260163) + exp(-4374 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[24]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[24] - g_RT[25])) * (refC) * (sc[25]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[24] -= qdot; + wdot[25] += qdot; + } + + { + // reaction 75: C2H5 + H (+M) <=> C2H6 (+M) + const amrex::Real k_f = + 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3364.00341090455 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.1578 * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[25]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[25] - g_RT[26])) * (refC) * (sc[26]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[25] -= qdot; + wdot[26] += qdot; + } + + { + // reaction 82: CO + H2 (+M) <=> CH2O (+M) + const amrex::Real k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 5.07e+15 * exp(-3.42 * logT - 42446.3257606281 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.0679999999999999 * exp(-T * 0.0050761421319797) + + 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[17])) * (refC) * (sc[17]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 84: 2 OH (+M) <=> H2O2 (+M) + const amrex::Real k_f = 74000000 * exp((-0.37) * logT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 2300000 * exp(-0.9 * logT - -855.468331868023 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2654 * exp(-T * 0.0106382978723404) + + 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[4] * sc[4])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[7])) * (refC) * (sc[7]); + const amrex::Real qdot = qf - qr; + wdot[4] -= 2.000000 * qdot; + wdot[7] += qdot; + } + + { + // reaction 94: CH3 + OH (+M) <=> CH3OH (+M) + const amrex::Real k_f = + 2790000000000 * exp((-1.43) * logT - (669.278165520277) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 4e+24 * exp(-5.92 * logT - 1580.10033062682 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.588 * exp(-T * 0.00512820512820513) + + 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[4] * sc[12]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[4] + g_RT[12] - g_RT[20])) * (refC) * (sc[20]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[12] -= qdot; + wdot[20] += qdot; + } + + { + // reaction 130: CH + CO (+M) <=> HCCO (+M) + const amrex::Real k_f = 50000000; + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 2.69e+16 * exp(-3.74 * logT - 974.227464997937 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4243 * exp(-T * 0.00421940928270042) + + 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[9] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[9] + g_RT[14] - g_RT[27])) * (refC) * (sc[27]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[14] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 139: CH2 + CO (+M) <=> CH2CO (+M) + const amrex::Real k_f = + 810000 * exp((0.5) * logT - (2269.50716277929) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.32224388449 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4093 * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[10] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[10] + g_RT[14] - g_RT[28])) * (refC) * (sc[28]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[14] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 146: CH2(S) + H2O (+M) <=> CH3OH (+M) + const amrex::Real k_f = + 482000000000 * exp((-1.16) * logT - (576.183082346404) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 1.88e+26 * exp(-6.36 * logT - 2536.21199565579 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3973 * exp(-T * 0.00480769230769231) + + 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[5] * sc[11]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[5] + g_RT[11] - g_RT[20])) * (refC) * (sc[20]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[11] -= qdot; + wdot[20] += qdot; + } + + { + // reaction 157: 2 CH3 (+M) <=> C2H6 (+M) + const amrex::Real k_f = + 67700000000 * exp((-1.18) * logT - (329.103699436287) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 3.4e+29 * exp(-7.03 * logT - 1389.88443095264 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.381 * exp(-T * 0.0136612021857923) + + 0.619 * exp(-T * 0.000847457627118644) + exp(-9999 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[12] * sc[12])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[12] - g_RT[26])) * (refC) * (sc[26]); + const amrex::Real qdot = qf - qr; + wdot[12] -= 2.000000 * qdot; + wdot[26] += qdot; + } + + { + // reaction 173: C2H4 (+M) <=> C2H2 + H2 (+M) + const amrex::Real k_f = + 8000000000000 * exp((0.44) * logT - (43664.1100918755) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 1.58e+45 * exp(-9.3 * logT - 49214.5899157016 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2655 * exp(-T * 0.00555555555555556) + + 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[24]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] - g_RT[22] + g_RT[24])) * + (refCinv) * (sc[0] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[22] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 240: CH + N2 (+M) <=> HCNN (+M) + const amrex::Real k_f = 3100000 * exp((0.15) * logT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 13000000000000 * exp(-3.16 * logT - 372.380332695493 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.333 * exp(-T * 0.00425531914893617) + + 0.667 * exp(-T * 0.000472366556447804) + exp(-4536 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[9] * sc[47]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[9] - g_RT[42] + g_RT[47])) * (refC) * (sc[42]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[42] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 288: CH + H2 (+M) <=> CH3 (+M) + const amrex::Real k_f = + 1970000 * exp((0.43) * logT - (-186.190166347746) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 48200000000000 * exp(-2.8 * logT - 296.897832824785 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.422 * exp(-T * 0.00819672131147541) + + 0.578 * exp(-T * 0.000394477317554241) + exp(-9365 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[9]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[12])) * (refC) * (sc[12]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[9] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 303: CH2CO + H (+M) <=> CH2CHO (+M) + const amrex::Real k_f = + 486500 * exp((0.422) * logT - (-883.145248487283) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 1.012e+30 * exp(-7.63 * logT - 1939.39703001139 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.535 * exp(-T * 0.00497512437810945) + + 0.465 * exp(-T * 0.000564015792442188) + exp(-5333 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[28]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[28] - g_RT[51])) * (refC) * (sc[51]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[28] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 311: C2H5 + CH3 (+M) <=> C3H8 (+M) + const amrex::Real k_f = 9430000; + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 2.71e+62 * exp(-16.82 * logT - 6574.52573873866 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.8473 * exp(-T * 0.00343642611683849) + + 0.1527 * exp(-T * 0.000364697301239971) + exp(-7748 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[12] * sc[25]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[12] + g_RT[25] - g_RT[50])) * (refC) * (sc[50]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[25] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 317: C2H4 + CH3 (+M) <=> C3H7 (+M) + const amrex::Real k_f = 2.55 * exp((1.6) * logT - (2868.3349950869) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 3e+51 * exp(-14.6 * logT - 9143.44681767176 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.8106 * exp(-T * 0.0036101083032491) + + 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[12] * sc[24]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[12] + g_RT[24] - g_RT[49])) * (refC) * (sc[49]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[24] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 319: C3H7 + H (+M) <=> C3H8 (+M) + const amrex::Real k_f = 36130000; + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 4.42e+49 * exp(-13.545 * logT - 5715.0316735442 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.685 * exp(-T * 0.002710027100271) + + 0.315 * exp(-T * 0.00030441400304414) + exp(-6667 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[49]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[49] - g_RT[50])) * (refC) * (sc[50]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[49] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 11: CO + O (+M) <=> CO2 (+M) + const amrex::Real k_f = 18000 * exp(-(1200.17174794426) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[3] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + (2.5) * sc[15] + (2) * sc[26] + + (-0.5) * sc[48]; + const amrex::Real redP = Corr / k_f * 602 * exp(-1509.64999741416 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[2] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[14] - g_RT[15])) * (refC) * (sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 184: N2O (+M) <=> N2 + O (+M) + const amrex::Real k_f = 79100000000 * exp(-(28190.1976183804) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.375) * sc[48]; + const amrex::Real redP = + Corr / k_f * 637000000 * exp(-28502.1919511793 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[37]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] + g_RT[37] - g_RT[47])) * + (refCinv) * (sc[2] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[37] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 236: H + HCN (+M) <=> H2CN (+M) + const amrex::Real k_f = 33000000; + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 140000000000000 * exp(-3.4 * logT - 956.111665028967 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[1] * sc[40]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[40] - g_RT[41])) * (refC) * (sc[41]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[40] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 346: CH3F (+M) <=> CH2(S) + HF (+M) + const amrex::Real k_f = 100000000000000 * exp(-(42773.4165934012) * invT); + amrex::Real Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + sc[53] + (5) * sc[56] + + (5) * sc[57] + (5) * sc[58]; + const amrex::Real redP = + Corr / k_f * 15000000000 * exp(-33966.6217251528 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[56]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[11] - g_RT[53] + g_RT[56])) * (refCinv) * + (sc[11] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[53] += qdot; + wdot[56] -= qdot; + } + + { + // reaction 433: CF2 (+M) <=> CF + F (+M) + const amrex::Real k_f = 530000000000000 * exp(-(59530.5315646983) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48] + sc[53] + + (5) * sc[56] + (5) * sc[57] + (5) * sc[58] + + (5) * sc[59]; + const amrex::Real redP = + Corr / k_f * 2290000000 * exp(-48042.0950843766 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[64]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[54] + g_RT[64] - g_RT[65])) * (refCinv) * + (sc[54] * sc[65]); + const amrex::Real qdot = qf - qr; + wdot[54] += qdot; + wdot[64] -= qdot; + wdot[65] += qdot; + } + + { + // reaction 498: CF3 (+M) <=> CF2 + F (+M) + const amrex::Real k_f = 1e+15 * exp(-(41449.9567623348) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48] + sc[53] + + (5) * sc[56] + (5) * sc[57] + (5) * sc[58]; + const amrex::Real redP = + Corr / k_f * 5000000000 * exp(-30021.9062819096 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[62]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[54] + g_RT[62] - g_RT[64])) * (refCinv) * + (sc[54] * sc[64]); + const amrex::Real qdot = qf - qr; + wdot[54] += qdot; + wdot[62] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 0: 2 O + M <=> O2 + M + const amrex::Real k_f = 120000 * exp((-1) * logT); + const amrex::Real Corr = mixture + (1.4) * sc[0] + (14.4) * sc[5] + sc[13] + + (0.75) * sc[14] + (2.6) * sc[15] + (2) * sc[26] + + (-0.17) * sc[48]; + const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC) * (sc[3]); + const amrex::Real qdot = qf - qr; + wdot[2] -= 2.000000 * qdot; + wdot[3] += qdot; + } + + { + // reaction 1: H + O + M <=> OH + M + const amrex::Real k_f = 500000 * exp((-1) * logT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[2]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[2] - g_RT[4])) * (refC) * (sc[4]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + } + + { + // reaction 32: H + O2 + M <=> HO2 + M + const amrex::Real k_f = 2800000 * exp((-0.86) * logT); + const amrex::Real Corr = mixture + (-1) * sc[3] + (-1) * sc[5] + + (-0.25) * sc[14] + (0.5) * sc[15] + + (0.5) * sc[26] + (-1) * sc[47] + (-1) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[3]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[6]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + } + + { + // reaction 33: H + O2 + O2 <=> HO2 + O2 + const amrex::Real k_f = 20800000 * exp((-1.24) * logT); + const amrex::Real qf = k_f * (sc[1] * (sc[3] * sc[3])); + const amrex::Real qr = + k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[3] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + } + + { + // reaction 34: H + O2 + H2O <=> HO2 + H2O + const amrex::Real k_f = 11260000 * exp((-0.76) * logT); + const amrex::Real qf = k_f * (sc[1] * sc[3] * sc[5]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[5] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + } + + { + // reaction 35: H + O2 + N2 <=> HO2 + N2 + const amrex::Real k_f = 26000000 * exp((-1.24) * logT); + const amrex::Real qf = k_f * (sc[1] * sc[3] * sc[47]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[6] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + } + + { + // reaction 36: H + O2 + AR <=> HO2 + AR + const amrex::Real k_f = 700000 * exp((-0.8) * logT); + const amrex::Real qf = k_f * (sc[1] * sc[3] * sc[48]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[6] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + } + + { + // reaction 38: 2 H + M <=> H2 + M + const amrex::Real k_f = 1000000 * exp((-1) * logT); + const amrex::Real Corr = mixture + (-1) * sc[0] + (-1) * sc[5] + sc[13] + + (-1) * sc[15] + (2) * sc[26] + (-0.37) * sc[48]; + const amrex::Real qf = Corr * k_f * ((sc[1] * sc[1])); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * (sc[0]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= 2.000000 * qdot; + } + + { + // reaction 39: 2 H + H2 <=> H2 + H2 + const amrex::Real k_f = 90000 * exp((-0.6) * logT); + const amrex::Real qf = k_f * (sc[0] * (sc[1] * sc[1])); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * ((sc[0] * sc[0])); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= 2.000000 * qdot; + } + + { + // reaction 40: 2 H + H2O <=> H2 + H2O + const amrex::Real k_f = 60000000 * exp((-1.25) * logT); + const amrex::Real qf = k_f * ((sc[1] * sc[1]) * sc[5]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * (sc[0] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= 2.000000 * qdot; + } + + { + // reaction 41: 2 H + CO2 <=> H2 + CO2 + const amrex::Real k_f = 550000000 * exp((-2) * logT); + const amrex::Real qf = k_f * ((sc[1] * sc[1]) * sc[15]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * (sc[0] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= 2.000000 * qdot; + } + + { + // reaction 42: H + OH + M <=> H2O + M + const amrex::Real k_f = 22000000000 * exp((-2) * logT); + const amrex::Real Corr = mixture + (-0.27) * sc[0] + (2.65) * sc[5] + + sc[13] + (2) * sc[26] + (-0.62) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[4]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[4] - g_RT[5])) * (refC) * (sc[5]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + } + + { + // reaction 165: HCO + H2O <=> CO + H + H2O + const amrex::Real k_f = + 1500000000000 * exp((-1) * logT - (8554.68331868023) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[16]); + const amrex::Real qr = k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * + (refCinv) * (sc[1] * sc[5] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 166: HCO + M <=> CO + H + M + const amrex::Real k_f = + 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); + const amrex::Real Corr = mixture + sc[0] + (-1) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26]; + const amrex::Real qf = Corr * k_f * (sc[16]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * + (refCinv) * (sc[1] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 186: NO + O + M <=> NO2 + M + const amrex::Real k_f = 106000000 * exp((-1.41) * logT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[35]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[35] - g_RT[36])) * (refC) * (sc[36]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[35] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 204: NNH + M <=> H + N2 + M + const amrex::Real k_f = + 130000000 * exp((-0.11) * logT - (2506.0189957075) * invT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[34]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * + (refCinv) * (sc[1] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 211: H + NO + M <=> HNO + M + const amrex::Real k_f = + 44800000 * exp((-1.32) * logT - (372.380332695493) * invT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[35]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[35] - g_RT[38])) * (refC) * (sc[38]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[35] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 226: NCO + M <=> CO + N + M + const amrex::Real k_f = 310000000 * exp(-(27198.8607867451) * invT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[46]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[14] - g_RT[30] + g_RT[46])) * (refCinv) * + (sc[14] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[30] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 229: HCN + M <=> CN + H + M + const amrex::Real k_f = + 1.04e+23 * exp((-3.3) * logT - (63707.2298908775) * invT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[40]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] - g_RT[39] + g_RT[40])) * + (refCinv) * (sc[1] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[39] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 268: HNCO + M <=> CO + NH + M + const amrex::Real k_f = 11800000000 * exp(-(42632.5159269759) * invT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[45]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[14] - g_RT[31] + g_RT[45])) * (refCinv) * + (sc[14] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[31] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 302: CH3CHO + CH3 => CH4 + CO + CH3 + const amrex::Real k_f = + 2.72 * exp((1.77) * logT - (2979.04266156394) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[13] += qdot; + wdot[14] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 332: CO + F + M <=> CFO + M + const amrex::Real k_f = + 30900000 * exp((-1.4) * logT - (-245.066516246898) * invT); + const amrex::Real Corr = mixture + sc[0] + (17) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26]; + const amrex::Real qf = Corr * k_f * (sc[14] * sc[54]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[14] + g_RT[54] - g_RT[69])) * (refC) * (sc[69]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[54] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 340: HF + M <=> F + H + M + const amrex::Real k_f = 31200000 * exp(-(49979.4792477248) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[53]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] + g_RT[53] - g_RT[54])) * + (refCinv) * (sc[1] * sc[54]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[53] -= qdot; + wdot[54] += qdot; + } + + { + // reaction 349: CHF + HF + M <=> CH2F2 + M + const amrex::Real k_f = + 304000000000000 * exp((-3.26) * logT - (2043.05966316716) * invT); + const amrex::Real Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + sc[53] + + (5) * sc[56] + (5) * sc[57] + (5) * sc[58]; + const amrex::Real qf = Corr * k_f * (sc[53] * sc[63]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[53] - g_RT[57] + g_RT[63])) * (refC) * (sc[57]); + const amrex::Real qdot = qf - qr; + wdot[53] -= qdot; + wdot[57] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 352: CHF3 + M <=> CF2 + HF + M + const amrex::Real k_f = + 3.41e+24 * exp((-4) * logT - (34747.1107738159) * invT); + const amrex::Real Corr = mixture + sc[0] + (8) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + sc[53] + + (5) * sc[56] + (5) * sc[57] + (5) * sc[58]; + const amrex::Real qf = Corr * k_f * (sc[58]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[53] + g_RT[58] - g_RT[64])) * (refCinv) * + (sc[53] * sc[64]); + const amrex::Real qdot = qf - qr; + wdot[53] += qdot; + wdot[58] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 353: CF4 + M <=> CF3 + F + M + const amrex::Real k_f = + 9e+28 * exp((-4.64) * logT - (61593.7198944977) * invT); + const amrex::Real Corr = + mixture + sc[0] + (8) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (5) * sc[56] + (5) * sc[57] + (5) * sc[58] + (5) * sc[59]; + const amrex::Real qf = Corr * k_f * (sc[59]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[54] + g_RT[59] - g_RT[62])) * (refCinv) * + (sc[54] * sc[62]); + const amrex::Real qdot = qf - qr; + wdot[54] += qdot; + wdot[59] -= qdot; + wdot[62] += qdot; + } + + { + // reaction 410: CF3O + M <=> CF2O + F + M + const amrex::Real k_f = + 9.03e+20 * exp((-3.42) * logT - (10919.8016479624) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[66]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[54] + g_RT[66] - g_RT[67])) * (refCinv) * + (sc[54] * sc[67]); + const amrex::Real qdot = qf - qr; + wdot[54] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 449: CHFO + M <=> CO + HF + M + const amrex::Real k_f = + 2.48e+19 * exp((-3) * logT - (21638.3166296029) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[68]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[14] - g_RT[53] + g_RT[68])) * (refCinv) * + (sc[14] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[53] += qdot; + wdot[68] -= qdot; + } + + { + // reaction 502: 2 F + M <=> F2 + M + const amrex::Real k_f = 100; + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * ((sc[54] * sc[54])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[54] - g_RT[55])) * (refC) * (sc[55]); + const amrex::Real qdot = qf - qr; + wdot[54] -= 2.000000 * qdot; + wdot[55] += qdot; + } + + { + // reaction 2: H2 + O <=> H + OH + const amrex::Real k_f = + 0.0387 * exp((2.7) * logT - (3150.13632793755) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[2]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[2] - g_RT[4])) * (sc[1] * sc[4]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + } + + { + // reaction 3: HO2 + O <=> O2 + OH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[2] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6])) * (sc[3] * sc[4]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 4: H2O2 + O <=> HO2 + OH + const amrex::Real k_f = 9.63 * exp((2) * logT - (2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[7]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[6] + g_RT[7])) * (sc[4] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 5: CH + O <=> CO + H + const amrex::Real k_f = 57000000; + const amrex::Real qf = k_f * (sc[2] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[9] - g_RT[14])) * (sc[1] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[9] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 6: CH2 + O <=> H + HCO + const amrex::Real k_f = 80000000; + const amrex::Real qf = k_f * (sc[2] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[10] - g_RT[16])) * (sc[1] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[10] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 7: CH2(S) + O <=> CO + H2 + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[2] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[11] - g_RT[14])) * (sc[0] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[11] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 8: CH2(S) + O <=> H + HCO + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[2] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[11] - g_RT[16])) * (sc[1] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[11] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 9: CH3 + O <=> CH2O + H + const amrex::Real k_f = 50600000; + const amrex::Real qf = k_f * (sc[2] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[12] - g_RT[17])) * (sc[1] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[12] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 10: CH4 + O <=> CH3 + OH + const amrex::Real k_f = + 1020 * exp((1.5) * logT - (4327.66332592059) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[12] + g_RT[13])) * (sc[4] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 12: HCO + O <=> CO + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[14] + g_RT[16])) * (sc[4] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 13: HCO + O <=> CO2 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[16]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[15] + g_RT[16])) * (sc[1] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[15] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 14: CH2O + O <=> HCO + OH + const amrex::Real k_f = 39000000 * exp(-(1781.38699694871) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[16] + g_RT[17])) * (sc[4] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 15: CH2OH + O <=> CH2O + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[2] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[18])) * (sc[4] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 16: CH3O + O <=> CH2O + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[2] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[19])) * (sc[4] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 17: CH3OH + O <=> CH2OH + OH + const amrex::Real k_f = + 0.388 * exp((2.5) * logT - (1559.97166399463) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[18] + g_RT[20])) * (sc[4] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[18] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 18: CH3OH + O <=> CH3O + OH + const amrex::Real k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[19] + g_RT[20])) * (sc[4] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 19: C2H + O <=> CH + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[2] * sc[21]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[14] + g_RT[21])) * (sc[9] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 20: C2H2 + O <=> H + HCCO + const amrex::Real k_f = 13.5 * exp((2) * logT - (956.111665028967) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[22]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[22] - g_RT[27])) * (sc[1] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[22] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 21: C2H2 + O <=> C2H + OH + const amrex::Real k_f = + 46000000000000 * exp((-1.41) * logT - (14568.1224750466) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[21] + g_RT[22])) * (sc[4] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[21] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 22: C2H2 + O <=> CH2 + CO + const amrex::Real k_f = 6.94 * exp((2) * logT - (956.111665028967) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[22]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] - g_RT[14] + g_RT[22])) * + (sc[10] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[14] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 23: C2H3 + O <=> CH2CO + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[23]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[23] - g_RT[28])) * (sc[1] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[23] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 24: C2H4 + O <=> CH3 + HCO + const amrex::Real k_f = + 12.5 * exp((1.83) * logT - (110.707666477038) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[24]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[12] - g_RT[16] + g_RT[24])) * + (sc[12] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[12] += qdot; + wdot[16] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 25: C2H5 + O <=> CH2O + CH3 + const amrex::Real k_f = 22400000; + const amrex::Real qf = k_f * (sc[2] * sc[25]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[12] - g_RT[17] + g_RT[25])) * + (sc[12] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[12] += qdot; + wdot[17] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 26: C2H6 + O <=> C2H5 + OH + const amrex::Real k_f = + 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[26]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[25] + g_RT[26])) * (sc[4] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 27: HCCO + O <=> 2 CO + H + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[2] * sc[27]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - 2.000000 * g_RT[14] + g_RT[27])) * + (refCinv) * (sc[1] * (sc[14] * sc[14])); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[14] += 2.000000 * qdot; + wdot[27] -= qdot; + } + + { + // reaction 28: CH2CO + O <=> HCCO + OH + const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[28]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[27] + g_RT[28])) * (sc[4] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 29: CH2CO + O <=> CH2 + CO2 + const amrex::Real k_f = 1750000 * exp(-(679.342498836372) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] - g_RT[15] + g_RT[28])) * + (sc[10] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[15] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 30: CO + O2 <=> CO2 + O + const amrex::Real k_f = 2500000 * exp(-(24053.7566254656) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[14] - g_RT[15])) * (sc[2] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 31: CH2O + O2 <=> HCO + HO2 + const amrex::Real k_f = 100000000 * exp(-(20128.6666321888) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[16] + g_RT[17])) * (sc[6] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 37: H + O2 <=> O + OH + const amrex::Real k_f = + 26500000000 * exp((-0.6707) * logT - (8575.31520197823) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[3]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4])) * (sc[2] * sc[4]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + } + + { + // reaction 43: H + HO2 <=> H2O + O + const amrex::Real k_f = 3970000 * exp(-(337.658382754967) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[5] + g_RT[6])) * (sc[2] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[5] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 44: H + HO2 <=> H2 + O2 + const amrex::Real k_f = 44800000 * exp(-(537.435399079441) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[6]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] + g_RT[6])) * (sc[0] * sc[3]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 45: H + HO2 <=> 2 OH + const amrex::Real k_f = 84000000 * exp(-(319.542582785997) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - 2.000000 * g_RT[4] + g_RT[6])) * ((sc[4] * sc[4])); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += 2.000000 * qdot; + wdot[6] -= qdot; + } + + { + // reaction 46: H + H2O2 <=> H2 + HO2 + const amrex::Real k_f = 12.1 * exp((2) * logT - (2616.72666218454) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[7]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[6] + g_RT[7])) * (sc[0] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 47: H + H2O2 <=> H2O + OH + const amrex::Real k_f = 10000000 * exp(-(1811.57999689699) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[7]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[5] + g_RT[7])) * (sc[4] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[5] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 48: CH + H <=> C + H2 + const amrex::Real k_f = 165000000; + const amrex::Real qf = k_f * (sc[1] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[8] + g_RT[9])) * (sc[0] * sc[8]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[8] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 50: CH2(S) + H <=> CH + H2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[1] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[11])) * (sc[0] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[11] -= qdot; + } + + { + // reaction 52: CH4 + H <=> CH3 + H2 + const amrex::Real k_f = + 660 * exp((1.62) * logT - (5454.86865732316) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[12] + g_RT[13])) * (sc[0] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 54: H + HCO <=> CO + H2 + const amrex::Real k_f = 73400000; + const amrex::Real qf = k_f * (sc[1] * sc[16]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[14] + g_RT[16])) * (sc[0] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 57: CH2O + H <=> H2 + HCO + const amrex::Real k_f = + 57.4 * exp((1.9) * logT - (1379.82009763654) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[17]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[16] + g_RT[17])) * (sc[0] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 59: CH2OH + H <=> CH2O + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[1] * sc[18]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[18])) * (sc[0] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 60: CH2OH + H <=> CH3 + OH + const amrex::Real k_f = + 165000 * exp((0.65) * logT - (-142.91353308854) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[18])) * (sc[4] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[12] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 61: CH2OH + H <=> CH2(S) + H2O + const amrex::Real k_f = + 32800000 * exp((-0.09) * logT - (306.962166140879) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[18])) * (sc[5] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 63: CH3O + H <=> CH2OH + H + const amrex::Real k_f = + 41.5 * exp((1.63) * logT - (968.188865008281) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[18] + g_RT[19])) * (sc[1] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[1] += qdot; + wdot[18] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 64: CH3O + H <=> CH2O + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[1] * sc[19]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[19])) * (sc[0] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 65: CH3O + H <=> CH3 + OH + const amrex::Real k_f = + 1500000 * exp((0.5) * logT - (-55.3538332385192) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[19])) * (sc[4] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[12] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 66: CH3O + H <=> CH2(S) + H2O + const amrex::Real k_f = + 262000000 * exp((-0.23) * logT - (538.44183241105) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[19])) * (sc[5] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 67: CH3OH + H <=> CH2OH + H2 + const amrex::Real k_f = 17 * exp((2.1) * logT - (2450.66516246898) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[18] + g_RT[20])) * (sc[0] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[18] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 68: CH3OH + H <=> CH3O + H2 + const amrex::Real k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[19] + g_RT[20])) * (sc[0] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 72: C2H3 + H <=> C2H2 + H2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[1] * sc[23]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[22] + g_RT[23])) * (sc[0] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 74: C2H4 + H <=> C2H3 + H2 + const amrex::Real k_f = + 1.325 * exp((2.53) * logT - (6159.37198944977) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[24]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[23] + g_RT[24])) * (sc[0] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 76: C2H5 + H <=> C2H4 + H2 + const amrex::Real k_f = 2000000; + const amrex::Real qf = k_f * (sc[1] * sc[25]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[24] + g_RT[25])) * (sc[0] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[24] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 77: C2H6 + H <=> C2H5 + H2 + const amrex::Real k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[26]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[25] + g_RT[26])) * (sc[0] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 78: H + HCCO <=> CH2(S) + CO + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[1] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[11] - g_RT[14] + g_RT[27])) * + (sc[11] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[11] += qdot; + wdot[14] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 79: CH2CO + H <=> H2 + HCCO + const amrex::Real k_f = 50000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[28]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[27] + g_RT[28])) * (sc[0] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 80: CH2CO + H <=> CH3 + CO + const amrex::Real k_f = 11300000 * exp(-(1725.02673037858) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[12] - g_RT[14] + g_RT[28])) * + (sc[12] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 81: H + HCCOH <=> CH2CO + H + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[1] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[28] + g_RT[29])) * (sc[1] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[1] += qdot; + wdot[28] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 83: H2 + OH <=> H + H2O + const amrex::Real k_f = + 216 * exp((1.51) * logT - (1726.03316371019) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[4]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[4] - g_RT[5])) * (sc[1] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + } + + { + // reaction 85: 2 OH <=> H2O + O + const amrex::Real k_f = + 0.0357 * exp((2.4) * logT - (-1061.78716484796) * invT); + const amrex::Real qf = k_f * ((sc[4] * sc[4])); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[4] - g_RT[5])) * (sc[2] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= 2.000000 * qdot; + wdot[5] += qdot; + } + + { + // reaction 86: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = 14500000 * exp(-(-251.60833290236) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[6]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])) * (sc[3] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 87: H2O2 + OH <=> H2O + HO2 + const amrex::Real k_f = 2000000 * exp(-(214.873516298615) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[7]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])) * (sc[5] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 88: H2O2 + OH <=> H2O + HO2 + const amrex::Real k_f = 1700000000000 * exp(-(14799.6021413168) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[7]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])) * (sc[5] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 89: C + OH <=> CO + H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[4] * sc[8]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[8] - g_RT[14])) * (sc[1] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[8] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 90: CH + OH <=> H + HCO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[4] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[9] - g_RT[16])) * (sc[1] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[9] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 91: CH2 + OH <=> CH2O + H + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[10] - g_RT[17])) * (sc[1] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[10] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 92: CH2 + OH <=> CH + H2O + const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[9] + g_RT[10])) * (sc[5] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 93: CH2(S) + OH <=> CH2O + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[4] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[11] - g_RT[17])) * (sc[1] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[11] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 95: CH3 + OH <=> CH2 + H2O + const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[10] + g_RT[12])) * (sc[5] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[10] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 96: CH3 + OH <=> CH2(S) + H2O + const amrex::Real k_f = + 644000000000 * exp((-1.34) * logT - (713.058015445288) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[12])) * (sc[5] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 97: CH4 + OH <=> CH3 + H2O + const amrex::Real k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[12] + g_RT[13])) * (sc[5] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 98: CO + OH <=> CO2 + H + const amrex::Real k_f = + 47.6 * exp((1.228) * logT - (35.2251666063304) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[14] - g_RT[15])) * (sc[1] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 99: HCO + OH <=> CO + H2O + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[4] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[14] + g_RT[16])) * (sc[5] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 100: CH2O + OH <=> H2O + HCO + const amrex::Real k_f = + 3430 * exp((1.18) * logT - (-224.93784961471) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[16] + g_RT[17])) * (sc[5] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 101: CH2OH + OH <=> CH2O + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[4] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[18])) * (sc[5] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 102: CH3O + OH <=> CH2O + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[4] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19])) * (sc[5] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 103: CH3OH + OH <=> CH2OH + H2O + const amrex::Real k_f = 1.44 * exp((2) * logT - (-422.701999275965) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[18] + g_RT[20])) * (sc[5] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[18] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 104: CH3OH + OH <=> CH3O + H2O + const amrex::Real k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[19] + g_RT[20])) * (sc[5] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 105: C2H + OH <=> H + HCCO + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[21]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[21] - g_RT[27])) * (sc[1] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[21] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 106: C2H2 + OH <=> CH2CO + H + const amrex::Real k_f = + 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[28])) * (sc[1] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[22] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 107: C2H2 + OH <=> H + HCCOH + const amrex::Real k_f = + 0.504 * exp((2.3) * logT - (6793.42498836372) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[29])) * (sc[1] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[22] -= qdot; + wdot[29] += qdot; + } + + { + // reaction 108: C2H2 + OH <=> C2H + H2O + const amrex::Real k_f = 33.7 * exp((2) * logT - (7045.03332126608) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[21] + g_RT[22])) * (sc[5] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[21] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 109: C2H2 + OH <=> CH3 + CO + const amrex::Real k_f = + 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[12] - g_RT[14] + g_RT[22])) * + (sc[12] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 110: C2H3 + OH <=> C2H2 + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[4] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[23])) * (sc[5] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 111: C2H4 + OH <=> C2H3 + H2O + const amrex::Real k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[23] + g_RT[24])) * (sc[5] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 112: C2H6 + OH <=> C2H5 + H2O + const amrex::Real k_f = + 3.54 * exp((2.12) * logT - (437.798499250106) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[26]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[25] + g_RT[26])) * (sc[5] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 113: CH2CO + OH <=> H2O + HCCO + const amrex::Real k_f = 7500000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[28]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[27] + g_RT[28])) * (sc[5] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 114: 2 HO2 <=> H2O2 + O2 + const amrex::Real k_f = 130000 * exp(-(-820.243165261693) * invT); + const amrex::Real qf = k_f * ((sc[6] * sc[6])); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])) * (sc[3] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= 2.000000 * qdot; + wdot[7] += qdot; + } + + { + // reaction 115: 2 HO2 <=> H2O2 + O2 + const amrex::Real k_f = 420000000 * exp(-(6038.59998965664) * invT); + const amrex::Real qf = k_f * ((sc[6] * sc[6])); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])) * (sc[3] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= 2.000000 * qdot; + wdot[7] += qdot; + } + + { + // reaction 116: CH2 + HO2 <=> CH2O + OH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[6] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[10] - g_RT[17])) * (sc[4] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[10] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 117: CH3 + HO2 <=> CH4 + O2 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[6] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[12] - g_RT[13])) * (sc[3] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[12] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 118: CH3 + HO2 <=> CH3O + OH + const amrex::Real k_f = 37800000; + const amrex::Real qf = k_f * (sc[6] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[12] - g_RT[19])) * (sc[4] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[12] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 119: CO + HO2 <=> CO2 + OH + const amrex::Real k_f = 150000000 * exp(-(11875.9133129914) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[14] - g_RT[15])) * (sc[4] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 120: CH2O + HO2 <=> H2O2 + HCO + const amrex::Real k_f = 5.6 * exp((2) * logT - (6038.59998965664) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[16] + g_RT[17])) * (sc[7] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 121: C + O2 <=> CO + O + const amrex::Real k_f = 58000000 * exp(-(289.852799503519) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[8]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[8] - g_RT[14])) * (sc[2] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[8] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 122: C + CH2 <=> C2H + H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[8] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[10] - g_RT[21])) * (sc[1] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[8] -= qdot; + wdot[10] -= qdot; + wdot[21] += qdot; + } + + { + // reaction 123: C + CH3 <=> C2H2 + H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[8] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[12] - g_RT[22])) * (sc[1] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[8] -= qdot; + wdot[12] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 124: CH + O2 <=> HCO + O + const amrex::Real k_f = 67100000; + const amrex::Real qf = k_f * (sc[3] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[16])) * (sc[2] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[9] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 125: CH + H2 <=> CH2 + H + const amrex::Real k_f = 108000000 * exp(-(1565.00383065268) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[9]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[9] - g_RT[10])) * (sc[1] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + } + + { + // reaction 126: CH + H2O <=> CH2O + H + const amrex::Real k_f = 5710000 * exp(-(-379.928582682563) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[5] + g_RT[9] - g_RT[17])) * (sc[1] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[5] -= qdot; + wdot[9] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 127: CH + CH2 <=> C2H2 + H + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[9] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[10] - g_RT[22])) * (sc[1] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[10] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 128: CH + CH3 <=> C2H3 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[9] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[12] - g_RT[23])) * (sc[1] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[12] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 129: CH + CH4 <=> C2H4 + H + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[9] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[13] - g_RT[24])) * (sc[1] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[13] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 131: CH + CO2 <=> CO + HCO + const amrex::Real k_f = 190000000 * exp(-(7946.79758638813) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[15]); + const amrex::Real qr = k_f * + exp(-(g_RT[9] - g_RT[14] + g_RT[15] - g_RT[16])) * + (sc[14] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[14] += qdot; + wdot[15] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 132: CH + CH2O <=> CH2CO + H + const amrex::Real k_f = 94600000 * exp(-(-259.156582889431) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[17]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[17] - g_RT[28])) * (sc[1] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[17] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 133: CH + HCCO <=> C2H2 + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[9] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[9] - g_RT[14] - g_RT[22] + g_RT[27])) * + (sc[14] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[14] += qdot; + wdot[22] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 134: CH2 + O2 => CO + H + OH + const amrex::Real k_f = 5000000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[10]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 135: CH2 + H2 <=> CH3 + H + const amrex::Real k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[10] - g_RT[12])) * (sc[1] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[10] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 136: 2 CH2 <=> C2H2 + H2 + const amrex::Real k_f = 1600000000 * exp(-(6010.41985637157) * invT); + const amrex::Real qf = k_f * ((sc[10] * sc[10])); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + 2.000000 * g_RT[10] - g_RT[22])) * + (sc[0] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[10] -= 2.000000 * qdot; + wdot[22] += qdot; + } + + { + // reaction 137: CH2 + CH3 <=> C2H4 + H + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[10] * sc[12]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[10] + g_RT[12] - g_RT[24])) * + (sc[1] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[10] -= qdot; + wdot[12] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 138: CH2 + CH4 <=> 2 CH3 + const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[13]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - 2.000000 * g_RT[12] + g_RT[13])) * + ((sc[12] * sc[12])); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[12] += 2.000000 * qdot; + wdot[13] -= qdot; + } + + { + // reaction 140: CH2 + HCCO <=> C2H3 + CO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[10] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - g_RT[14] - g_RT[23] + g_RT[27])) * + (sc[14] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[14] += qdot; + wdot[23] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 141: CH2(S) + N2 <=> CH2 + N2 + const amrex::Real k_f = 15000000 * exp(-(301.929999482832) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[47]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[11] + g_RT[47] - g_RT[47])) * + (sc[10] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[47] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 142: AR + CH2(S) <=> AR + CH2 + const amrex::Real k_f = 9000000 * exp(-(301.929999482832) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[48]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[11] + g_RT[48] - g_RT[48])) * + (sc[10] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[48] -= qdot; + wdot[48] += qdot; + } + + { + // reaction 143: CH2(S) + O2 <=> CO + H + OH + const amrex::Real k_f = 28000000; + const amrex::Real qf = k_f * (sc[3] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[11] - g_RT[14])) * + (refCinv) * (sc[1] * sc[4] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[11] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 144: CH2(S) + O2 <=> CO + H2O + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[3] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[11] - g_RT[14])) * (sc[5] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[11] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 145: CH2(S) + H2 <=> CH3 + H + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[0] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[11] - g_RT[12])) * (sc[1] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 147: CH2(S) + H2O <=> CH2 + H2O + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[5] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[10] + g_RT[11])) * (sc[5] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[5] += qdot; + wdot[10] += qdot; + wdot[11] -= qdot; + } + + { + // reaction 148: CH2(S) + CH3 <=> C2H4 + H + const amrex::Real k_f = 12000000 * exp(-(-286.83349950869) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[12]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[11] + g_RT[12] - g_RT[24])) * + (sc[1] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[11] -= qdot; + wdot[12] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 149: CH2(S) + CH4 <=> 2 CH3 + const amrex::Real k_f = 16000000 * exp(-(-286.83349950869) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[13]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - 2.000000 * g_RT[12] + g_RT[13])) * + ((sc[12] * sc[12])); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += 2.000000 * qdot; + wdot[13] -= qdot; + } + + { + // reaction 150: CH2(S) + CO <=> CH2 + CO + const amrex::Real k_f = 9000000; + const amrex::Real qf = k_f * (sc[11] * sc[14]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[11] + g_RT[14] - g_RT[14])) * + (sc[10] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[14] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 151: CH2(S) + CO2 <=> CH2 + CO2 + const amrex::Real k_f = 7000000; + const amrex::Real qf = k_f * (sc[11] * sc[15]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[11] + g_RT[15] - g_RT[15])) * + (sc[10] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[15] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 152: CH2(S) + CO2 <=> CH2O + CO + const amrex::Real k_f = 14000000; + const amrex::Real qf = k_f * (sc[11] * sc[15]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[14] + g_RT[15] - g_RT[17])) * + (sc[14] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[14] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 153: C2H6 + CH2(S) <=> C2H5 + CH3 + const amrex::Real k_f = 40000000 * exp(-(-276.769166192596) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[26]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[25] + g_RT[26])) * + (sc[12] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 154: CH3 + O2 <=> CH3O + O + const amrex::Real k_f = 35600000 * exp(-(15338.0439737279) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[19])) * (sc[2] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[12] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 155: CH3 + O2 <=> CH2O + OH + const amrex::Real k_f = 2310000 * exp(-(10222.8465658229) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[17])) * (sc[4] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[12] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 156: CH3 + H2O2 <=> CH4 + HO2 + const amrex::Real k_f = + 0.0245 * exp((2.47) * logT - (2606.66232886845) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[12] - g_RT[13])) * (sc[6] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[12] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 158: 2 CH3 <=> C2H5 + H + const amrex::Real k_f = + 6840000 * exp((0.1) * logT - (5334.09665753003) * invT); + const amrex::Real qf = k_f * ((sc[12] * sc[12])); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + 2.000000 * g_RT[12] - g_RT[25])) * + (sc[1] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[12] -= 2.000000 * qdot; + wdot[25] += qdot; + } + + { + // reaction 159: CH3 + HCO <=> CH4 + CO + const amrex::Real k_f = 26480000; + const amrex::Real qf = k_f * (sc[12] * sc[16]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[14] + g_RT[16])) * + (sc[13] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 160: CH2O + CH3 <=> CH4 + HCO + const amrex::Real k_f = + 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[17]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[16] + g_RT[17])) * + (sc[13] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 161: CH3 + CH3OH <=> CH2OH + CH4 + const amrex::Real k_f = 30 * exp((1.5) * logT - (5001.97365809891) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[20]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[18] + g_RT[20])) * + (sc[13] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[18] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 162: CH3 + CH3OH <=> CH3O + CH4 + const amrex::Real k_f = 10 * exp((1.5) * logT - (5001.97365809891) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[20]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[19] + g_RT[20])) * + (sc[13] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 163: C2H4 + CH3 <=> C2H3 + CH4 + const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[24]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[23] + g_RT[24])) * + (sc[13] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 164: C2H6 + CH3 <=> C2H5 + CH4 + const amrex::Real k_f = + 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[26]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[25] + g_RT[26])) * + (sc[13] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 167: HCO + O2 <=> CO + HO2 + const amrex::Real k_f = 13450000 * exp(-(201.286666321888) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[14] + g_RT[16])) * (sc[6] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 168: CH2OH + O2 <=> CH2O + HO2 + const amrex::Real k_f = 18000000 * exp(-(452.894999224248) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[18])) * (sc[6] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 169: CH3O + O2 <=> CH2O + HO2 + const amrex::Real k_f = + 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[19])) * (sc[6] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 170: C2H + O2 <=> CO + HCO + const amrex::Real k_f = 10000000 * exp(-(-379.928582682563) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[21]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[14] - g_RT[16] + g_RT[21])) * + (sc[14] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[16] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 171: C2H + H2 <=> C2H2 + H + const amrex::Real k_f = + 56800 * exp((0.9) * logT - (1002.91081494881) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[21]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[21] - g_RT[22])) * (sc[1] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[21] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 172: C2H3 + O2 <=> CH2O + HCO + const amrex::Real k_f = + 45800000000 * exp((-1.39) * logT - (510.76491579179) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[23]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[16] - g_RT[17] + g_RT[23])) * + (sc[16] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[17] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 174: C2H5 + O2 <=> C2H4 + HO2 + const amrex::Real k_f = 840000 * exp(-(1949.96457999329) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[25]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[24] + g_RT[25])) * (sc[6] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[24] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 175: HCCO + O2 <=> 2 CO + OH + const amrex::Real k_f = 3200000 * exp(-(429.747032597231) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[14] + g_RT[27])) * + (refCinv) * (sc[4] * (sc[14] * sc[14])); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[14] += 2.000000 * qdot; + wdot[27] -= qdot; + } + + { + // reaction 176: 2 HCCO <=> C2H2 + 2 CO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * ((sc[27] * sc[27])); + const amrex::Real qr = + k_f * exp(-(-2.000000 * g_RT[14] - g_RT[22] + 2.000000 * g_RT[27])) * + (refCinv) * ((sc[14] * sc[14]) * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[14] += 2.000000 * qdot; + wdot[22] += qdot; + wdot[27] -= 2.000000 * qdot; + } + + { + // reaction 177: N + NO <=> N2 + O + const amrex::Real k_f = 27000000 * exp(-(178.641916360675) * invT); + const amrex::Real qf = k_f * (sc[30] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[30] + g_RT[35] - g_RT[47])) * + (sc[2] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[30] -= qdot; + wdot[35] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 178: N + O2 <=> NO + O + const amrex::Real k_f = 9000 * exp((1) * logT - (3270.90832773068) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[30]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[30] - g_RT[35])) * (sc[2] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[30] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 179: N + OH <=> H + NO + const amrex::Real k_f = 33600000 * exp(-(193.738416334817) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[30]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[30] - g_RT[35])) * (sc[1] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[30] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 180: N2O + O <=> N2 + O2 + const amrex::Real k_f = 1400000 * exp(-(5439.77215734902) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[37] - g_RT[47])) * (sc[3] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[37] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 181: N2O + O <=> 2 NO + const amrex::Real k_f = 29000000 * exp(-(11649.4658133793) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[37]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - 2.000000 * g_RT[35] + g_RT[37])) * + ((sc[35] * sc[35])); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[35] += 2.000000 * qdot; + wdot[37] -= qdot; + } + + { + // reaction 182: H + N2O <=> N2 + OH + const amrex::Real k_f = 387000000 * exp(-(9500.73065039311) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[37] - g_RT[47])) * (sc[4] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[37] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 183: N2O + OH <=> HO2 + N2 + const amrex::Real k_f = 2000000 * exp(-(10597.7429818474) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[37] - g_RT[47])) * (sc[6] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[37] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 185: HO2 + NO <=> NO2 + OH + const amrex::Real k_f = 2110000 * exp(-(-241.543999586265) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[35] - g_RT[36])) * (sc[4] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[35] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 187: NO2 + O <=> NO + O2 + const amrex::Real k_f = 3900000 * exp(-(-120.771999793133) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[35] + g_RT[36])) * (sc[3] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 188: H + NO2 <=> NO + OH + const amrex::Real k_f = 132000000 * exp(-(181.157999689699) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[35] + g_RT[36])) * (sc[4] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 189: NH + O <=> H + NO + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[2] * sc[31]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[31] - g_RT[35])) * (sc[1] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[31] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 190: H + NH <=> H2 + N + const amrex::Real k_f = 32000000 * exp(-(166.061499715557) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[31]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[30] + g_RT[31])) * (sc[0] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[30] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 191: NH + OH <=> H + HNO + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[31]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[31] - g_RT[38])) * (sc[1] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[31] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 192: NH + OH <=> H2O + N + const amrex::Real k_f = 2000 * exp((1.2) * logT); + const amrex::Real qf = k_f * (sc[4] * sc[31]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[30] + g_RT[31])) * (sc[5] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[30] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 193: NH + O2 <=> HNO + O + const amrex::Real k_f = 0.461 * exp((2) * logT - (3270.90832773068) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[31]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[31] - g_RT[38])) * (sc[2] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[31] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 194: NH + O2 <=> NO + OH + const amrex::Real k_f = 1.28 * exp((1.5) * logT - (50.321666580472) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[31]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[31] - g_RT[35])) * (sc[4] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[31] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 195: N + NH <=> H + N2 + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[30] * sc[31]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[30] + g_RT[31] - g_RT[47])) * + (sc[1] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[30] -= qdot; + wdot[31] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 196: H2O + NH <=> H2 + HNO + const amrex::Real k_f = 20000000 * exp(-(6969.55082139537) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[31]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[31] - g_RT[38])) * (sc[0] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[5] -= qdot; + wdot[31] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 197: NH + NO <=> N2 + OH + const amrex::Real k_f = 21600000 * exp((-0.23) * logT); + const amrex::Real qf = k_f * (sc[31] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[31] + g_RT[35] - g_RT[47])) * + (sc[4] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[31] -= qdot; + wdot[35] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 198: NH + NO <=> H + N2O + const amrex::Real k_f = 365000000 * exp((-0.45) * logT); + const amrex::Real qf = k_f * (sc[31] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[31] + g_RT[35] - g_RT[37])) * + (sc[1] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[31] -= qdot; + wdot[35] -= qdot; + wdot[37] += qdot; + } + + { + // reaction 199: NH2 + O <=> NH + OH + const amrex::Real k_f = 3000000; + const amrex::Real qf = k_f * (sc[2] * sc[32]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[31] + g_RT[32])) * (sc[4] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[31] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 200: NH2 + O <=> H + HNO + const amrex::Real k_f = 39000000; + const amrex::Real qf = k_f * (sc[2] * sc[32]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[32] - g_RT[38])) * (sc[1] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[32] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 201: H + NH2 <=> H2 + NH + const amrex::Real k_f = 40000000 * exp(-(1836.74083018723) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[32]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[31] + g_RT[32])) * (sc[0] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[31] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 202: NH2 + OH <=> H2O + NH + const amrex::Real k_f = 90 * exp((1.5) * logT - (-231.479666270171) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[32]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[31] + g_RT[32])) * (sc[5] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[31] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 203: NNH <=> H + N2 + const amrex::Real k_f = 330000000; + const amrex::Real qf = k_f * (sc[34]); + const amrex::Real qr = k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * + (refCinv) * (sc[1] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 205: NNH + O2 <=> HO2 + N2 + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[3] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[34] - g_RT[47])) * (sc[6] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 206: NNH + O <=> N2 + OH + const amrex::Real k_f = 25000000; + const amrex::Real qf = k_f * (sc[2] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[34] - g_RT[47])) * (sc[4] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 207: NNH + O <=> NH + NO + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[2] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[31] + g_RT[34] - g_RT[35])) * + (sc[31] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[31] += qdot; + wdot[34] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 208: H + NNH <=> H2 + N2 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[1] * sc[34]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[34] - g_RT[47])) * (sc[0] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 209: NNH + OH <=> H2O + N2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[34] - g_RT[47])) * (sc[5] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 210: CH3 + NNH <=> CH4 + N2 + const amrex::Real k_f = 25000000; + const amrex::Real qf = k_f * (sc[12] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] + g_RT[34] - g_RT[47])) * + (sc[13] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 212: HNO + O <=> NO + OH + const amrex::Real k_f = 25000000; + const amrex::Real qf = k_f * (sc[2] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[35] + g_RT[38])) * (sc[4] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[35] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 213: H + HNO <=> H2 + NO + const amrex::Real k_f = + 900000 * exp((0.72) * logT - (332.122999431115) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[38]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[35] + g_RT[38])) * (sc[0] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[35] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 214: HNO + OH <=> H2O + NO + const amrex::Real k_f = 13 * exp((1.9) * logT - (-478.055832514484) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[38])) * (sc[5] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[35] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 215: HNO + O2 <=> HO2 + NO + const amrex::Real k_f = 10000000 * exp(-(6541.81665546136) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[35] + g_RT[38])) * (sc[6] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[35] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 216: CN + O <=> CO + N + const amrex::Real k_f = 77000000; + const amrex::Real qf = k_f * (sc[2] * sc[39]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[30] + g_RT[39])) * + (sc[14] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[30] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 217: CN + OH <=> H + NCO + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[4] * sc[39]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[39] - g_RT[46])) * (sc[1] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[39] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 218: CN + H2O <=> HCN + OH + const amrex::Real k_f = 8000000 * exp(-(3753.99632690321) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[39]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[39] - g_RT[40])) * (sc[4] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[39] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 219: CN + O2 <=> NCO + O + const amrex::Real k_f = 6140000 * exp(-(-221.415332954077) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[39]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[39] - g_RT[46])) * (sc[2] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[39] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 220: CN + H2 <=> H + HCN + const amrex::Real k_f = + 0.295 * exp((2.45) * logT - (1127.20533140257) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[39] - g_RT[40])) * (sc[1] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[39] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 221: NCO + O <=> CO + NO + const amrex::Real k_f = 23500000; + const amrex::Real qf = k_f * (sc[2] * sc[46]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[35] + g_RT[46])) * + (sc[14] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[35] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 222: H + NCO <=> CO + NH + const amrex::Real k_f = 54000000; + const amrex::Real qf = k_f * (sc[1] * sc[46]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[14] - g_RT[31] + g_RT[46])) * + (sc[14] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[31] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 223: NCO + OH <=> CO + H + NO + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[4] * sc[46]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[14] - g_RT[35] + g_RT[46])) * + (refCinv) * (sc[1] * sc[14] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[14] += qdot; + wdot[35] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 224: N + NCO <=> CO + N2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[30] * sc[46]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[30] + g_RT[46] - g_RT[47])) * + (sc[14] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[30] -= qdot; + wdot[46] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 225: NCO + O2 <=> CO2 + NO + const amrex::Real k_f = 2000000 * exp(-(10064.3333160944) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[46]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[15] - g_RT[35] + g_RT[46])) * + (sc[15] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[15] += qdot; + wdot[35] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 227: NCO + NO <=> CO + N2O + const amrex::Real k_f = + 190000000000 * exp((-1.52) * logT - (372.380332695493) * invT); + const amrex::Real qf = k_f * (sc[35] * sc[46]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[35] - g_RT[37] + g_RT[46])) * + (sc[14] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[35] -= qdot; + wdot[37] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 228: NCO + NO <=> CO2 + N2 + const amrex::Real k_f = + 3800000000000 * exp((-2) * logT - (402.573332643776) * invT); + const amrex::Real qf = k_f * (sc[35] * sc[46]); + const amrex::Real qr = k_f * + exp(-(-g_RT[15] + g_RT[35] + g_RT[46] - g_RT[47])) * + (sc[15] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[35] -= qdot; + wdot[46] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 230: HCN + O <=> H + NCO + const amrex::Real k_f = + 0.0203 * exp((2.64) * logT - (2506.0189957075) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[40]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[40] - g_RT[46])) * (sc[1] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[40] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 231: HCN + O <=> CO + NH + const amrex::Real k_f = + 0.00507 * exp((2.64) * logT - (2506.0189957075) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[31] + g_RT[40])) * + (sc[14] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[31] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 232: HCN + O <=> CN + OH + const amrex::Real k_f = + 3910 * exp((1.58) * logT - (13385.5633104055) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[39] + g_RT[40])) * (sc[4] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[39] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 233: HCN + OH <=> H + HOCN + const amrex::Real k_f = 1.1 * exp((2.03) * logT - (6728.0068218091) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[40]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[44])) * (sc[1] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[40] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 234: HCN + OH <=> H + HNCO + const amrex::Real k_f = + 0.0044 * exp((2.26) * logT - (3220.58666115021) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[40]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[45])) * (sc[1] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[40] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 235: HCN + OH <=> CO + NH2 + const amrex::Real k_f = + 0.00016 * exp((2.56) * logT - (4528.94999224248) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[14] - g_RT[32] + g_RT[40])) * + (sc[14] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[14] += qdot; + wdot[32] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 237: H2CN + N <=> CH2 + N2 + const amrex::Real k_f = 60000000 * exp(-(201.286666321888) * invT); + const amrex::Real qf = k_f * (sc[30] * sc[41]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[30] + g_RT[41] - g_RT[47])) * + (sc[10] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[30] -= qdot; + wdot[41] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 238: C + N2 <=> CN + N + const amrex::Real k_f = 63000000 * exp(-(23158.0309603332) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[8] - g_RT[30] - g_RT[39] + g_RT[47])) * + (sc[30] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[30] += qdot; + wdot[39] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 239: CH + N2 <=> HCN + N + const amrex::Real k_f = + 3120 * exp((0.88) * logT - (10129.751482649) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[9] - g_RT[30] - g_RT[40] + g_RT[47])) * + (sc[30] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[30] += qdot; + wdot[40] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 241: CH2 + N2 <=> HCN + NH + const amrex::Real k_f = 10000000 * exp(-(37238.0332695493) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - g_RT[31] - g_RT[40] + g_RT[47])) * + (sc[31] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[31] += qdot; + wdot[40] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 242: CH2(S) + N2 <=> HCN + NH + const amrex::Real k_f = 100000 * exp(-(32709.0832773068) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[31] - g_RT[40] + g_RT[47])) * + (sc[31] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[31] += qdot; + wdot[40] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 243: C + NO <=> CN + O + const amrex::Real k_f = 19000000; + const amrex::Real qf = k_f * (sc[8] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[8] + g_RT[35] - g_RT[39])) * (sc[2] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[8] -= qdot; + wdot[35] -= qdot; + wdot[39] += qdot; + } + + { + // reaction 244: C + NO <=> CO + N + const amrex::Real k_f = 29000000; + const amrex::Real qf = k_f * (sc[8] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[8] - g_RT[14] - g_RT[30] + g_RT[35])) * + (sc[14] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[14] += qdot; + wdot[30] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 245: CH + NO <=> HCN + O + const amrex::Real k_f = 41000000; + const amrex::Real qf = k_f * (sc[9] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[9] + g_RT[35] - g_RT[40])) * (sc[2] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[9] -= qdot; + wdot[35] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 246: CH + NO <=> H + NCO + const amrex::Real k_f = 16200000; + const amrex::Real qf = k_f * (sc[9] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[35] - g_RT[46])) * (sc[1] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[35] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 247: CH + NO <=> HCO + N + const amrex::Real k_f = 24600000; + const amrex::Real qf = k_f * (sc[9] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[9] - g_RT[16] - g_RT[30] + g_RT[35])) * + (sc[16] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[16] += qdot; + wdot[30] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 248: CH2 + NO <=> H + HNCO + const amrex::Real k_f = + 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[45])) * + (sc[1] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[10] -= qdot; + wdot[35] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 249: CH2 + NO <=> HCN + OH + const amrex::Real k_f = + 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[10] + g_RT[35] - g_RT[40])) * + (sc[4] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[35] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 250: CH2 + NO <=> H + HCNO + const amrex::Real k_f = + 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[43])) * + (sc[1] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[10] -= qdot; + wdot[35] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 251: CH2(S) + NO <=> H + HNCO + const amrex::Real k_f = + 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[45])) * + (sc[1] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[11] -= qdot; + wdot[35] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 252: CH2(S) + NO <=> HCN + OH + const amrex::Real k_f = + 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[11] + g_RT[35] - g_RT[40])) * + (sc[4] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[11] -= qdot; + wdot[35] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 253: CH2(S) + NO <=> H + HCNO + const amrex::Real k_f = + 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[43])) * + (sc[1] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[11] -= qdot; + wdot[35] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 254: CH3 + NO <=> H2O + HCN + const amrex::Real k_f = 96000000 * exp(-(14492.6399751759) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[5] + g_RT[12] + g_RT[35] - g_RT[40])) * + (sc[5] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[12] -= qdot; + wdot[35] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 255: CH3 + NO <=> H2CN + OH + const amrex::Real k_f = 1000000 * exp(-(10944.9624812527) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[12] + g_RT[35] - g_RT[41])) * + (sc[4] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[12] -= qdot; + wdot[35] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 256: HCNN + O <=> CO + H + N2 + const amrex::Real k_f = 22000000; + const amrex::Real qf = k_f * (sc[2] * sc[42]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[14] + g_RT[42] - g_RT[47])) * + (refCinv) * (sc[1] * sc[14] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[42] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 257: HCNN + O <=> HCN + NO + const amrex::Real k_f = 2000000; + const amrex::Real qf = k_f * (sc[2] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[35] - g_RT[40] + g_RT[42])) * + (sc[35] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[35] += qdot; + wdot[40] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 258: HCNN + O2 <=> HCO + N2 + O + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[3] * sc[42]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[16] + g_RT[42] - g_RT[47])) * + (refCinv) * (sc[2] * sc[16] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[42] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 259: HCNN + OH <=> H + HCO + N2 + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[4] * sc[42]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[16] + g_RT[42] - g_RT[47])) * + (refCinv) * (sc[1] * sc[16] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[16] += qdot; + wdot[42] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 260: H + HCNN <=> CH2 + N2 + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[1] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[10] + g_RT[42] - g_RT[47])) * + (sc[10] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[10] += qdot; + wdot[42] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 261: HNCO + O <=> CO2 + NH + const amrex::Real k_f = 98 * exp((1.41) * logT - (4277.34165934012) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[15] - g_RT[31] + g_RT[45])) * + (sc[15] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[15] += qdot; + wdot[31] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 262: HNCO + O <=> CO + HNO + const amrex::Real k_f = + 150 * exp((1.57) * logT - (22141.5332954077) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[38] + g_RT[45])) * + (sc[14] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[38] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 263: HNCO + O <=> NCO + OH + const amrex::Real k_f = 2.2 * exp((2.11) * logT - (5736.6699901738) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[46])) * (sc[4] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[45] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 264: H + HNCO <=> CO + NH2 + const amrex::Real k_f = + 22.5 * exp((1.7) * logT - (1912.22333005793) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[45])) * + (sc[14] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[32] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 265: H + HNCO <=> H2 + NCO + const amrex::Real k_f = + 0.105 * exp((2.5) * logT - (6692.78165520277) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[45]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[45] - g_RT[46])) * (sc[0] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[45] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 266: HNCO + OH <=> H2O + NCO + const amrex::Real k_f = 33 * exp((1.5) * logT - (1811.57999689699) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[45] - g_RT[46])) * (sc[5] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[45] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 267: HNCO + OH <=> CO2 + NH2 + const amrex::Real k_f = 3.3 * exp((1.5) * logT - (1811.57999689699) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[15] - g_RT[32] + g_RT[45])) * + (sc[15] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[15] += qdot; + wdot[32] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 269: H + HCNO <=> H + HNCO + const amrex::Real k_f = + 2100000000 * exp((-0.69) * logT - (1434.16749754345) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[43] - g_RT[45])) * (sc[1] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[1] += qdot; + wdot[43] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 270: H + HCNO <=> HCN + OH + const amrex::Real k_f = + 270000 * exp((0.18) * logT - (1066.81933150601) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[40] + g_RT[43])) * (sc[4] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[40] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 271: H + HCNO <=> CO + NH2 + const amrex::Real k_f = + 170000000 * exp((-0.75) * logT - (1454.29616417564) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[43]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[43])) * + (sc[14] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[32] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 272: H + HOCN <=> H + HNCO + const amrex::Real k_f = 20 * exp((2) * logT - (1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[44]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[44] - g_RT[45])) * (sc[1] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[1] += qdot; + wdot[44] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 273: HCCO + NO <=> CO + HCNO + const amrex::Real k_f = 9000000; + const amrex::Real qf = k_f * (sc[27] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[27] + g_RT[35] - g_RT[43])) * + (sc[14] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[27] -= qdot; + wdot[35] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 274: CH3 + N <=> H + H2CN + const amrex::Real k_f = + 610000000 * exp((-0.31) * logT - (145.932833083369) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[30]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[12] + g_RT[30] - g_RT[41])) * + (sc[1] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[12] -= qdot; + wdot[30] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 275: CH3 + N <=> H2 + HCN + const amrex::Real k_f = + 3700000 * exp((0.15) * logT - (-45.2894999224248) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[30]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[12] + g_RT[30] - g_RT[40])) * + (sc[0] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[12] -= qdot; + wdot[30] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 276: H + NH3 <=> H2 + NH2 + const amrex::Real k_f = 0.54 * exp((2.4) * logT - (4989.3932414538) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[33]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[32] + g_RT[33])) * (sc[0] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 277: NH3 + OH <=> H2O + NH2 + const amrex::Real k_f = 50 * exp((1.6) * logT - (480.571915843507) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[32] + g_RT[33])) * (sc[5] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 278: NH3 + O <=> NH2 + OH + const amrex::Real k_f = + 9.4 * exp((1.94) * logT - (3250.77966109849) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[32] + g_RT[33])) * (sc[4] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 279: CO2 + NH <=> CO + HNO + const amrex::Real k_f = 10000000 * exp(-(7221.15915429773) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[31]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[15] + g_RT[31] - g_RT[38])) * + (sc[14] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[15] -= qdot; + wdot[31] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 280: CN + NO2 <=> NCO + NO + const amrex::Real k_f = + 6160000000 * exp((-0.752) * logT - (173.609749702628) * invT); + const amrex::Real qf = k_f * (sc[36] * sc[39]); + const amrex::Real qr = k_f * + exp(-(-g_RT[35] + g_RT[36] + g_RT[39] - g_RT[46])) * + (sc[35] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[35] += qdot; + wdot[36] -= qdot; + wdot[39] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 281: NCO + NO2 <=> CO2 + N2O + const amrex::Real k_f = 3250000 * exp(-(-354.767749392327) * invT); + const amrex::Real qf = k_f * (sc[36] * sc[46]); + const amrex::Real qr = k_f * + exp(-(-g_RT[15] + g_RT[36] - g_RT[37] + g_RT[46])) * + (sc[15] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[36] -= qdot; + wdot[37] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 282: CO2 + N <=> CO + NO + const amrex::Real k_f = 3000000 * exp(-(5686.34832359333) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[30]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[15] + g_RT[30] - g_RT[35])) * + (sc[14] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[15] -= qdot; + wdot[30] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 283: CH3 + O => CO + H + H2 + const amrex::Real k_f = 33700000; + const amrex::Real qf = k_f * (sc[2] * sc[12]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[12] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 284: C2H4 + O <=> CH2CHO + H + const amrex::Real k_f = + 6.7 * exp((1.83) * logT - (110.707666477038) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[24]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[24] - g_RT[51])) * (sc[1] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[24] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 285: C2H5 + O <=> CH3CHO + H + const amrex::Real k_f = 109600000; + const amrex::Real qf = k_f * (sc[2] * sc[25]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[25] - g_RT[52])) * (sc[1] * sc[52]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[25] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 286: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = 5000000000 * exp(-(8720.74481839579) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[6]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])) * (sc[3] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 287: CH3 + OH => CH2O + H2 + const amrex::Real k_f = + 8000 * exp((0.5) * logT - (-883.145248487283) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[12]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[12] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 289: CH2 + O2 => CO2 + 2 H + const amrex::Real k_f = 5800000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[10]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += 2.000000 * qdot; + wdot[3] -= qdot; + wdot[10] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 290: CH2 + O2 <=> CH2O + O + const amrex::Real k_f = 2400000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[10] - g_RT[17])) * (sc[2] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[10] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 291: 2 CH2 => C2H2 + 2 H + const amrex::Real k_f = 200000000 * exp(-(5529.84794052807) * invT); + const amrex::Real qf = k_f * ((sc[10] * sc[10])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += 2.000000 * qdot; + wdot[10] -= 2.000000 * qdot; + wdot[22] += qdot; + } + + { + // reaction 292: CH2(S) + H2O => CH2O + H2 + const amrex::Real k_f = + 68200 * exp((0.25) * logT - (-470.507582527413) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[11]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[5] -= qdot; + wdot[11] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 293: C2H3 + O2 <=> CH2CHO + O + const amrex::Real k_f = + 303000 * exp((0.29) * logT - (5.53538332385192) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[23]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[23] - g_RT[51])) * (sc[2] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[23] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 294: C2H3 + O2 <=> C2H2 + HO2 + const amrex::Real k_f = + 1.337 * exp((1.61) * logT - (-193.235199669012) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[22] + g_RT[23])) * (sc[6] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 295: CH3CHO + O <=> CH2CHO + OH + const amrex::Real k_f = 2920000 * exp(-(909.815731774933) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[52]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[51] + g_RT[52])) * (sc[4] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[51] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 296: CH3CHO + O => CH3 + CO + OH + const amrex::Real k_f = 2920000 * exp(-(909.815731774933) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 297: CH3CHO + O2 => CH3 + CO + HO2 + const amrex::Real k_f = 30100000 * exp(-(19700.9324662548) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 298: CH3CHO + H <=> CH2CHO + H2 + const amrex::Real k_f = + 2050 * exp((1.16) * logT - (1210.23608126035) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[52]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[51] + g_RT[52])) * (sc[0] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[51] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 299: CH3CHO + H => CH3 + CO + H2 + const amrex::Real k_f = + 2050 * exp((1.16) * logT - (1210.23608126035) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 300: CH3CHO + OH => CH3 + CO + H2O + const amrex::Real k_f = + 23430 * exp((0.73) * logT - (-560.080149040653) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 301: CH3CHO + HO2 => CH3 + CO + H2O2 + const amrex::Real k_f = 3010000 * exp(-(5999.85230638967) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 304: CH2CHO + O => CH2 + CO2 + H + const amrex::Real k_f = 150000000; + const amrex::Real qf = k_f * (sc[2] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[15] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 305: CH2CHO + O2 => CH2O + CO + OH + const amrex::Real k_f = 18100; + const amrex::Real qf = k_f * (sc[3] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[14] += qdot; + wdot[17] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 306: CH2CHO + O2 => 2 HCO + OH + const amrex::Real k_f = 23500; + const amrex::Real qf = k_f * (sc[3] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[16] += 2.000000 * qdot; + wdot[51] -= qdot; + } + + { + // reaction 307: CH2CHO + H <=> CH3 + HCO + const amrex::Real k_f = 22000000; + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[12] - g_RT[16] + g_RT[51])) * + (sc[12] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[12] += qdot; + wdot[16] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 308: CH2CHO + H <=> CH2CO + H2 + const amrex::Real k_f = 11000000; + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[28] + g_RT[51])) * (sc[0] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[28] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 309: CH2CHO + OH <=> CH2CO + H2O + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[4] * sc[51]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[28] + g_RT[51])) * (sc[5] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[28] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 310: CH2CHO + OH <=> CH2OH + HCO + const amrex::Real k_f = 30100000; + const amrex::Real qf = k_f * (sc[4] * sc[51]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[16] - g_RT[18] + g_RT[51])) * + (sc[16] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[16] += qdot; + wdot[18] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 312: C3H8 + O <=> C3H7 + OH + const amrex::Real k_f = + 0.193 * exp((2.68) * logT - (1869.95313013034) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[49] + g_RT[50])) * (sc[4] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[49] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 313: C3H8 + H <=> C3H7 + H2 + const amrex::Real k_f = + 1.32 * exp((2.54) * logT - (3399.73179417669) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[50]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[49] + g_RT[50])) * (sc[0] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[49] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 314: C3H8 + OH <=> C3H7 + H2O + const amrex::Real k_f = + 31.6 * exp((1.8) * logT - (470.004365861608) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[49] + g_RT[50])) * (sc[5] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[49] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 315: C3H7 + H2O2 <=> C3H8 + HO2 + const amrex::Real k_f = + 0.000378 * exp((2.72) * logT - (754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[49]); + const amrex::Real qr = + k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[49] - g_RT[50])) * (sc[6] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[49] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 316: C3H8 + CH3 <=> C3H7 + CH4 + const amrex::Real k_f = + 9.03e-07 * exp((3.65) * logT - (3600.01202716696) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[49] + g_RT[50])) * + (sc[13] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[49] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 318: C3H7 + O <=> C2H5 + CH2O + const amrex::Real k_f = 96400000; + const amrex::Real qf = k_f * (sc[2] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[17] - g_RT[25] + g_RT[49])) * + (sc[17] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[17] += qdot; + wdot[25] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 320: C3H7 + H <=> C2H5 + CH3 + const amrex::Real k_f = 4.06 * exp((2.19) * logT - (447.8628325662) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[12] - g_RT[25] + g_RT[49])) * + (sc[12] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[12] += qdot; + wdot[25] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 321: C3H7 + OH <=> C2H5 + CH2OH + const amrex::Real k_f = 24100000; + const amrex::Real qf = k_f * (sc[4] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[18] - g_RT[25] + g_RT[49])) * + (sc[18] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[18] += qdot; + wdot[25] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 322: C3H7 + HO2 <=> C3H8 + O2 + const amrex::Real k_f = + 25500 * exp((0.255) * logT - (-474.533315853851) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[49]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[49] - g_RT[50])) * (sc[3] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[49] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 323: C3H7 + HO2 => C2H5 + CH2O + OH + const amrex::Real k_f = 24100000; + const amrex::Real qf = k_f * (sc[6] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[17] += qdot; + wdot[25] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 324: C3H7 + CH3 <=> 2 C2H5 + const amrex::Real k_f = 19270000 * exp((-0.32) * logT); + const amrex::Real qf = k_f * (sc[12] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - 2.000000 * g_RT[25] + g_RT[49])) * + ((sc[25] * sc[25])); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[25] += 2.000000 * qdot; + wdot[49] -= qdot; + } + + { + // reaction 325: CH2F + H <=> CH2(S) + HF + const amrex::Real k_f = 110000000; + const amrex::Real qf = k_f * (sc[1] * sc[60]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[11] - g_RT[53] + g_RT[60])) * + (sc[11] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[11] += qdot; + wdot[53] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 326: CH2F + H <=> CHF + H2 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[1] * sc[60]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[60] - g_RT[63])) * (sc[0] * sc[63]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[60] -= qdot; + wdot[63] += qdot; + } + + { + // reaction 327: CHF3 + H <=> CF3 + H2 + const amrex::Real k_f = + 7.83 * exp((2.06) * logT - (6189.56498939805) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[58]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[58] - g_RT[62])) * (sc[0] * sc[62]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[58] -= qdot; + wdot[62] += qdot; + } + + { + // reaction 328: CHF3 + H <=> CH2F2 + F + const amrex::Real k_f = 432 * exp((1.6) * logT - (31697.6177790393) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[58]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[54] - g_RT[57] + g_RT[58])) * + (sc[54] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[54] += qdot; + wdot[57] += qdot; + wdot[58] -= qdot; + } + + { + // reaction 329: CHF + H <=> CH + HF + const amrex::Real k_f = 65000000; + const amrex::Real qf = k_f * (sc[1] * sc[63]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[53] + g_RT[63])) * (sc[9] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[53] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 330: CHF + H <=> CF + H2 + const amrex::Real k_f = 230000000; + const amrex::Real qf = k_f * (sc[1] * sc[63]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[63] - g_RT[65])) * (sc[0] * sc[65]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[63] -= qdot; + wdot[65] += qdot; + } + + { + // reaction 331: CH + HF <=> CF + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[9] * sc[53]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[53] - g_RT[65])) * (sc[0] * sc[65]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[9] -= qdot; + wdot[53] -= qdot; + wdot[65] += qdot; + } + + { + // reaction 333: CFO + H <=> CO + HF + const amrex::Real k_f = 25000000; + const amrex::Real qf = k_f * (sc[1] * sc[69]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[14] - g_RT[53] + g_RT[69])) * + (sc[14] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[53] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 334: CH2F + O <=> CHFO + H + const amrex::Real k_f = 57000000; + const amrex::Real qf = k_f * (sc[2] * sc[60]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[60] - g_RT[68])) * (sc[1] * sc[68]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[60] -= qdot; + wdot[68] += qdot; + } + + { + // reaction 335: CHF2 + O <=> CF2O + H + const amrex::Real k_f = 37000000; + const amrex::Real qf = k_f * (sc[2] * sc[61]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[61] - g_RT[67])) * (sc[1] * sc[67]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[61] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 336: CF3 + O <=> CF2O + F + const amrex::Real k_f = 15400000; + const amrex::Real qf = k_f * (sc[2] * sc[62]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[54] + g_RT[62] - g_RT[67])) * + (sc[54] * sc[67]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[54] += qdot; + wdot[62] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 337: CH2F + OH <=> CH2O + HF + const amrex::Real k_f = 25000000; + const amrex::Real qf = k_f * (sc[4] * sc[60]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[17] - g_RT[53] + g_RT[60])) * + (sc[17] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[17] += qdot; + wdot[53] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 338: CHF2 + OH <=> CHFO + HF + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[4] * sc[61]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[53] + g_RT[61] - g_RT[68])) * + (sc[53] * sc[68]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[53] += qdot; + wdot[61] -= qdot; + wdot[68] += qdot; + } + + { + // reaction 339: CF3 + OH <=> CF2O + HF + const amrex::Real k_f = + 14600000 * exp((-0.06) * logT - (-133.855633104055) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[62]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[53] + g_RT[62] - g_RT[67])) * + (sc[53] * sc[67]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[53] += qdot; + wdot[62] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 341: F + H2 <=> H + HF + const amrex::Real k_f = + 2560000 * exp((0.5) * logT - (327.090832773068) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[54]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[53] + g_RT[54])) * (sc[1] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 342: F + OH <=> HF + O + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[54]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[53] + g_RT[54])) * (sc[2] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 343: F + HO2 <=> HF + O2 + const amrex::Real k_f = 2890000 * exp((0.5) * logT); + const amrex::Real qf = k_f * (sc[6] * sc[54]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[53] + g_RT[54])) * (sc[3] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 344: F + H2O <=> HF + OH + const amrex::Real k_f = 1300 * exp((1.5) * logT); + const amrex::Real qf = k_f * (sc[5] * sc[54]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[53] + g_RT[54])) * (sc[4] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 345: F + H2O2 <=> HF + HO2 + const amrex::Real k_f = 1730000 * exp((0.5) * logT); + const amrex::Real qf = k_f * (sc[7] * sc[54]); + const amrex::Real qr = + k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[53] + g_RT[54])) * (sc[6] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 347: CHF + H2 <=> CH3F + const amrex::Real k_f = + 225000000000 * exp((-2.85) * logT - (6541.81665546136) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[63]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[56] + g_RT[63])) * (refC) * (sc[56]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[56] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 348: CH2F + H <=> CH3F + const amrex::Real k_f = + 3.03e+15 * exp((-3.38) * logT - (1741.12966368433) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[60]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[56] + g_RT[60])) * (refC) * (sc[56]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[56] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 350: CF2 + H2 <=> CH2F2 + const amrex::Real k_f = + 1.7 * exp((-0.71) * logT - (20581.561631413) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[64]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[57] + g_RT[64])) * (refC) * (sc[57]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[57] += qdot; + wdot[64] -= qdot; + } + + { + // reaction 351: CHF2 + H <=> CH2F2 + const amrex::Real k_f = + 2.75 * exp((-0.32) * logT - (3869.73616003829) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[61]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[57] + g_RT[61])) * (refC) * (sc[57]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[57] += qdot; + wdot[61] -= qdot; + } + + { + // reaction 354: CH2(S) + HF <=> CHF + H2 + const amrex::Real k_f = + 20.8 * exp((1.27) * logT - (4191.79482615331) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[53]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[11] + g_RT[53] - g_RT[63])) * + (sc[0] * sc[63]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[11] -= qdot; + wdot[53] -= qdot; + wdot[63] += qdot; + } + + { + // reaction 355: CH3 + F <=> CH2(S) + HF + const amrex::Real k_f = + 16200000000 * exp((-0.88) * logT - (-493.65554915443) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[12] - g_RT[53] + g_RT[54])) * + (sc[11] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 356: CH3 + F <=> CH2F + H + const amrex::Real k_f = + 1360000 * exp((-0.39) * logT - (-133.352416438251) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[12] + g_RT[54] - g_RT[60])) * + (sc[1] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[12] -= qdot; + wdot[54] -= qdot; + wdot[60] += qdot; + } + + { + // reaction 357: CHF + HF <=> CF2 + H2 + const amrex::Real k_f = + 5.77 * exp((1.35) * logT - (9007.57831790448) * invT); + const amrex::Real qf = k_f * (sc[53] * sc[63]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[53] + g_RT[63] - g_RT[64])) * + (sc[0] * sc[64]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[53] -= qdot; + wdot[63] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 358: CHF2 + H <=> CHF + HF + const amrex::Real k_f = + 149000000 * exp((-0.11) * logT - (50.8248832462767) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[61]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[53] + g_RT[61] - g_RT[63])) * + (sc[53] * sc[63]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[53] += qdot; + wdot[61] -= qdot; + wdot[63] += qdot; + } + + { + // reaction 359: CHF2 + H <=> CF2 + H2 + const amrex::Real k_f = + 0.0055 * exp((2.42) * logT - (-211.350999637982) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[61]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[61] - g_RT[64])) * (sc[0] * sc[64]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[61] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 360: CH2F + F <=> CHF + HF + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[54] * sc[60]); + const amrex::Real qr = k_f * + exp(-(-g_RT[53] + g_RT[54] + g_RT[60] - g_RT[63])) * + (sc[53] * sc[63]); + const amrex::Real qdot = qf - qr; + wdot[53] += qdot; + wdot[54] -= qdot; + wdot[60] -= qdot; + wdot[63] += qdot; + } + + { + // reaction 361: CF3 + H <=> CF2 + HF + const amrex::Real k_f = 53300000; + const amrex::Real qf = k_f * (sc[1] * sc[62]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[53] + g_RT[62] - g_RT[64])) * + (sc[53] * sc[64]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[53] += qdot; + wdot[62] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 362: CHF2 + F <=> CF2 + HF + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[54] * sc[61]); + const amrex::Real qr = k_f * + exp(-(-g_RT[53] + g_RT[54] + g_RT[61] - g_RT[64])) * + (sc[53] * sc[64]); + const amrex::Real qdot = qf - qr; + wdot[53] += qdot; + wdot[54] -= qdot; + wdot[61] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 363: CH3F + H <=> CH2F + H2 + const amrex::Real k_f = + 0.0027 * exp((3) * logT - (2667.04832876501) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[56]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[56] - g_RT[60])) * (sc[0] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[56] -= qdot; + wdot[60] += qdot; + } + + { + // reaction 364: CH2F2 + H <=> CHF2 + H2 + const amrex::Real k_f = + 0.00165 * exp((3) * logT - (2818.01332850643) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[57]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[57] - g_RT[61])) * (sc[0] * sc[61]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[57] -= qdot; + wdot[61] += qdot; + } + + { + // reaction 365: CH3F + H <=> CH3 + HF + const amrex::Real k_f = 275000000 * exp(-(15801.0033062682) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[56]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[12] - g_RT[53] + g_RT[56])) * + (sc[12] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[12] += qdot; + wdot[53] += qdot; + wdot[56] -= qdot; + } + + { + // reaction 366: CH2F2 + H <=> CH2F + HF + const amrex::Real k_f = 55000000 * exp(-(17159.6883039409) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[57]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[53] + g_RT[57] - g_RT[60])) * + (sc[53] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[53] += qdot; + wdot[57] -= qdot; + wdot[60] += qdot; + } + + { + // reaction 367: CHF3 + H <=> CHF2 + HF + const amrex::Real k_f = + 211 * exp((1.77) * logT - (20028.0232990278) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[58]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[53] + g_RT[58] - g_RT[61])) * + (sc[53] * sc[61]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[53] += qdot; + wdot[58] -= qdot; + wdot[61] += qdot; + } + + { + // reaction 368: CF4 + H <=> CF3 + HF + const amrex::Real k_f = + 3070 * exp((1.58) * logT - (20797.9447977091) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[59]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[53] + g_RT[59] - g_RT[62])) * + (sc[53] * sc[62]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[53] += qdot; + wdot[59] -= qdot; + wdot[62] += qdot; + } + + { + // reaction 369: CF4 + H <=> CHF3 + F + const amrex::Real k_f = + 915 * exp((1.45) * logT - (31999.5477785221) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[59]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[54] - g_RT[58] + g_RT[59])) * + (sc[54] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[54] += qdot; + wdot[58] += qdot; + wdot[59] -= qdot; + } + + { + // reaction 370: CH3F + O <=> CH2F + OH + const amrex::Real k_f = 65 * exp((1.5) * logT - (3522.51666063304) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[56]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[56] - g_RT[60])) * (sc[4] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[56] -= qdot; + wdot[60] += qdot; + } + + { + // reaction 371: CH2F2 + O <=> CHF2 + OH + const amrex::Real k_f = + 22.5 * exp((1.5) * logT - (3069.62166140879) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[57]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[57] - g_RT[61])) * (sc[4] * sc[61]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[57] -= qdot; + wdot[61] += qdot; + } + + { + // reaction 372: CHF3 + O <=> CF3 + OH + const amrex::Real k_f = 307000000 * exp(-(9535.95581699944) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[58]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[62])) * (sc[4] * sc[62]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[58] -= qdot; + wdot[62] += qdot; + } + + { + // reaction 373: CH3F + OH <=> CH2F + H2O + const amrex::Real k_f = 260 * exp((1.5) * logT - (1479.45699746588) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[56]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[56] - g_RT[60])) * (sc[5] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[56] -= qdot; + wdot[60] += qdot; + } + + { + // reaction 374: CH2F2 + OH <=> CHF2 + H2O + const amrex::Real k_f = 28 * exp((1.7) * logT - (1278.17033114399) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[57]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[57] - g_RT[61])) * (sc[5] * sc[61]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[57] -= qdot; + wdot[61] += qdot; + } + + { + // reaction 375: CHF3 + OH <=> CF3 + H2O + const amrex::Real k_f = + 12.5 * exp((1.55) * logT - (1846.80516350332) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[58]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[62])) * (sc[5] * sc[62]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[58] -= qdot; + wdot[62] += qdot; + } + + { + // reaction 376: CH2F + H2O2 <=> CH3F + HO2 + const amrex::Real k_f = 12000 * exp(-(-301.929999482832) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[60]); + const amrex::Real qr = + k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[56] + g_RT[60])) * (sc[6] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[56] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 377: CHF2 + H2O2 <=> CH2F2 + HO2 + const amrex::Real k_f = 12000 * exp(-(-301.929999482832) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[61]); + const amrex::Real qr = + k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[57] + g_RT[61])) * (sc[6] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[57] += qdot; + wdot[61] -= qdot; + } + + { + // reaction 378: CF3 + H2O2 <=> CHF3 + HO2 + const amrex::Real k_f = 12000 * exp(-(-301.929999482832) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[62]); + const amrex::Real qr = + k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[58] + g_RT[62])) * (sc[6] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 379: CH3 + CH3F <=> CH2F + CH4 + const amrex::Real k_f = 150000 * exp(-(5736.6699901738) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[56]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] + g_RT[56] - g_RT[60])) * + (sc[13] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[56] -= qdot; + wdot[60] += qdot; + } + + { + // reaction 380: CH2F2 + CH3 <=> CH4 + CHF2 + const amrex::Real k_f = 87000 * exp(-(5132.80999120814) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[57]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] + g_RT[57] - g_RT[61])) * + (sc[13] * sc[61]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[57] -= qdot; + wdot[61] += qdot; + } + + { + // reaction 381: CF3 + CH4 <=> CH3 + CHF3 + const amrex::Real k_f = 834000 * exp(-(5495.12599058754) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[62]); + const amrex::Real qr = k_f * + exp(-(-g_RT[12] + g_RT[13] - g_RT[58] + g_RT[62])) * + (sc[12] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 382: C2H3 + CH3F <=> C2H4 + CH2F + const amrex::Real k_f = 150000 * exp(-(5183.13165778861) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[56]); + const amrex::Real qr = k_f * + exp(-(g_RT[23] - g_RT[24] + g_RT[56] - g_RT[60])) * + (sc[24] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[23] -= qdot; + wdot[24] += qdot; + wdot[56] -= qdot; + wdot[60] += qdot; + } + + { + // reaction 383: C2H3 + CH2F2 <=> C2H4 + CHF2 + const amrex::Real k_f = 90000 * exp(-(4629.59332540342) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[57]); + const amrex::Real qr = k_f * + exp(-(g_RT[23] - g_RT[24] + g_RT[57] - g_RT[61])) * + (sc[24] * sc[61]); + const amrex::Real qdot = qf - qr; + wdot[23] -= qdot; + wdot[24] += qdot; + wdot[57] -= qdot; + wdot[61] += qdot; + } + + { + // reaction 384: C2H4 + CF3 <=> C2H3 + CHF3 + const amrex::Real k_f = 800000 * exp(-(6038.59998965664) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[62]); + const amrex::Real qr = k_f * + exp(-(-g_RT[23] + g_RT[24] - g_RT[58] + g_RT[62])) * + (sc[23] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[23] += qdot; + wdot[24] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 385: CF3 + CH3F <=> CH2F + CHF3 + const amrex::Real k_f = 575000 * exp(-(5641.05882367091) * invT); + const amrex::Real qf = k_f * (sc[56] * sc[62]); + const amrex::Real qr = k_f * + exp(-(g_RT[56] - g_RT[58] - g_RT[60] + g_RT[62])) * + (sc[58] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[56] -= qdot; + wdot[58] += qdot; + wdot[60] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 386: CH2F + CH2F2 <=> CH3F + CHF2 + const amrex::Real k_f = 90000 * exp(-(7045.03332126608) * invT); + const amrex::Real qf = k_f * (sc[57] * sc[60]); + const amrex::Real qr = k_f * + exp(-(-g_RT[56] + g_RT[57] + g_RT[60] - g_RT[61])) * + (sc[56] * sc[61]); + const amrex::Real qdot = qf - qr; + wdot[56] += qdot; + wdot[57] -= qdot; + wdot[60] -= qdot; + wdot[61] += qdot; + } + + { + // reaction 387: CF3 + CH2F2 <=> CHF2 + CHF3 + const amrex::Real k_f = 427000 * exp(-(5686.34832359333) * invT); + const amrex::Real qf = k_f * (sc[57] * sc[62]); + const amrex::Real qr = k_f * + exp(-(g_RT[57] - g_RT[58] - g_RT[61] + g_RT[62])) * + (sc[58] * sc[61]); + const amrex::Real qdot = qf - qr; + wdot[57] -= qdot; + wdot[58] += qdot; + wdot[61] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 388: CH2F + CH3OH <=> CH3F + CH3O + const amrex::Real k_f = + 1.44e-05 * exp((3.1) * logT - (4931.52332488625) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[60]); + const amrex::Real qr = k_f * + exp(-(-g_RT[19] + g_RT[20] - g_RT[56] + g_RT[60])) * + (sc[19] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[56] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 389: CH3OH + CHF2 <=> CH2F2 + CH3O + const amrex::Real k_f = + 1.44e-05 * exp((3.1) * logT - (4528.94999224248) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[61]); + const amrex::Real qr = k_f * + exp(-(-g_RT[19] + g_RT[20] - g_RT[57] + g_RT[61])) * + (sc[19] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[57] += qdot; + wdot[61] -= qdot; + } + + { + // reaction 390: CF3 + CH3OH <=> CH3O + CHF3 + const amrex::Real k_f = + 1.44e-05 * exp((3.1) * logT - (2767.69166192596) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[62]); + const amrex::Real qr = k_f * + exp(-(-g_RT[19] + g_RT[20] - g_RT[58] + g_RT[62])) * + (sc[19] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 391: CH2F + CH3OH <=> CH2OH + CH3F + const amrex::Real k_f = + 3.2e-05 * exp((3.2) * logT - (5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[60]); + const amrex::Real qr = k_f * + exp(-(-g_RT[18] + g_RT[20] - g_RT[56] + g_RT[60])) * + (sc[18] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[18] += qdot; + wdot[20] -= qdot; + wdot[56] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 392: CH3OH + CHF2 <=> CH2F2 + CH2OH + const amrex::Real k_f = + 3.2e-05 * exp((3.2) * logT - (4679.91499198389) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[61]); + const amrex::Real qr = k_f * + exp(-(-g_RT[18] + g_RT[20] - g_RT[57] + g_RT[61])) * + (sc[18] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[18] += qdot; + wdot[20] -= qdot; + wdot[57] += qdot; + wdot[61] -= qdot; + } + + { + // reaction 393: CF3 + CH3OH <=> CH2OH + CHF3 + const amrex::Real k_f = + 3.2e-05 * exp((3.2) * logT - (2868.3349950869) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[62]); + const amrex::Real qr = k_f * + exp(-(-g_RT[18] + g_RT[20] - g_RT[58] + g_RT[62])) * + (sc[18] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[18] += qdot; + wdot[20] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 394: CH2F + CH2O <=> CH3F + HCO + const amrex::Real k_f = + 0.00554 * exp((2.81) * logT - (4176.69832617917) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[60]); + const amrex::Real qr = k_f * + exp(-(-g_RT[16] + g_RT[17] - g_RT[56] + g_RT[60])) * + (sc[16] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[16] += qdot; + wdot[17] -= qdot; + wdot[56] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 395: CH2O + CHF2 <=> CH2F2 + HCO + const amrex::Real k_f = + 0.00554 * exp((2.81) * logT - (3925.08999327681) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[61]); + const amrex::Real qr = k_f * + exp(-(-g_RT[16] + g_RT[17] - g_RT[57] + g_RT[61])) * + (sc[16] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[16] += qdot; + wdot[17] -= qdot; + wdot[57] += qdot; + wdot[61] -= qdot; + } + + { + // reaction 396: CF3 + CH2O <=> CHF3 + HCO + const amrex::Real k_f = + 0.00554 * exp((2.81) * logT - (2314.79666270171) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[62]); + const amrex::Real qr = k_f * + exp(-(-g_RT[16] + g_RT[17] - g_RT[58] + g_RT[62])) * + (sc[16] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[16] += qdot; + wdot[17] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 397: CH2F + HCO <=> CH3F + CO + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[16] * sc[60]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[16] - g_RT[56] + g_RT[60])) * + (sc[14] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[16] -= qdot; + wdot[56] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 398: CHF2 + HCO <=> CH2F2 + CO + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[16] * sc[61]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[16] - g_RT[57] + g_RT[61])) * + (sc[14] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[16] -= qdot; + wdot[57] += qdot; + wdot[61] -= qdot; + } + + { + // reaction 399: CF3 + HCO <=> CHF3 + CO + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[16] * sc[62]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[16] - g_RT[58] + g_RT[62])) * + (sc[14] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[16] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 400: CH2F + HCO <=> CH2CO + HF + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[16] * sc[60]); + const amrex::Real qr = k_f * + exp(-(g_RT[16] - g_RT[28] - g_RT[53] + g_RT[60])) * + (sc[28] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[16] -= qdot; + wdot[28] += qdot; + wdot[53] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 401: CH2F + O2 => CHFO + H + O + const amrex::Real k_f = + 2260 * exp((1.14) * logT - (14341.6749754345) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[60]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[60] -= qdot; + wdot[68] += qdot; + } + + { + // reaction 402: CHF2 + O2 => CF2O + H + O + const amrex::Real k_f = + 2260 * exp((1.14) * logT - (8303.07498577788) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[61]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[61] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 403: CF3 + O2 <=> CF3O + O + const amrex::Real k_f = + 2260 * exp((1.14) * logT - (10819.1583148015) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[62]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[62] - g_RT[66])) * (sc[2] * sc[66]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[62] -= qdot; + wdot[66] += qdot; + } + + { + // reaction 404: CH2F + HO2 => CHFO + H + OH + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[6] * sc[60]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[60] -= qdot; + wdot[68] += qdot; + } + + { + // reaction 405: CHF2 + HO2 => CF2O + H + OH + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[6] * sc[61]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[61] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 406: CF3 + HO2 <=> CF3O + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[6] * sc[62]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[62] - g_RT[66])) * (sc[4] * sc[66]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[62] -= qdot; + wdot[66] += qdot; + } + + { + // reaction 407: CH2F + HO2 <=> CH3F + O2 + const amrex::Real k_f = 3000000; + const amrex::Real qf = k_f * (sc[6] * sc[60]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[56] + g_RT[60])) * (sc[3] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[56] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 408: CHF2 + HO2 <=> CH2F2 + O2 + const amrex::Real k_f = 3000000; + const amrex::Real qf = k_f * (sc[6] * sc[61]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[57] + g_RT[61])) * (sc[3] * sc[57]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[57] += qdot; + wdot[61] -= qdot; + } + + { + // reaction 409: CF3 + HO2 <=> CHF3 + O2 + const amrex::Real k_f = 2000000; + const amrex::Real qf = k_f * (sc[6] * sc[62]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[58] + g_RT[62])) * (sc[3] * sc[58]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 411: CF3O + H <=> CF2O + HF + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[1] * sc[66]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[53] + g_RT[66] - g_RT[67])) * + (sc[53] * sc[67]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[53] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 412: CF3O + H2 => CF2O + H + HF + const amrex::Real k_f = 10000000 * exp(-(2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[53] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 413: CF3O + H2O => CF2O + HF + OH + const amrex::Real k_f = 10000000 * exp(-(2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[53] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 414: CF3O + CH4 => CF2O + CH3 + HF + const amrex::Real k_f = 8000000 * exp(-(1157.39833135086) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[53] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 415: C2H6 + CF3O => C2H5 + CF2O + HF + const amrex::Real k_f = 12000000 * exp(-(1157.39833135086) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[25] += qdot; + wdot[26] -= qdot; + wdot[53] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 416: C2H4 + CF3O => C2H3 + CF2O + HF + const amrex::Real k_f = 10000000 * exp(-(2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[23] += qdot; + wdot[24] -= qdot; + wdot[53] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 417: CF3O + CH2O => CF2O + HCO + HF + const amrex::Real k_f = 5000000 * exp(-(2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[16] += qdot; + wdot[17] -= qdot; + wdot[53] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 418: CF3O + HCO => CF2O + CO + HF + const amrex::Real k_f = 5000000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[66]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[16] -= qdot; + wdot[53] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 419: CHF + O2 <=> CHFO + O + const amrex::Real k_f = 20000000 * exp(-(8303.07498577788) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[63]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[63] - g_RT[68])) * (sc[2] * sc[68]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[63] -= qdot; + wdot[68] += qdot; + } + + { + // reaction 420: CF2 + O2 <=> CF2O + O + const amrex::Real k_f = 20000000 * exp(-(13335.2416438251) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[64]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[64] - g_RT[67])) * (sc[2] * sc[67]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[64] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 421: CHF + O <=> CO + HF + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[2] * sc[63]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[53] + g_RT[63])) * + (sc[14] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[53] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 422: CF2 + O <=> CFO + F + const amrex::Real k_f = 24500000; + const amrex::Real qf = k_f * (sc[2] * sc[64]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[54] + g_RT[64] - g_RT[69])) * + (sc[54] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[54] += qdot; + wdot[64] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 423: CHF + OH <=> CHFO + H + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[63]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[63] - g_RT[68])) * (sc[1] * sc[68]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[63] -= qdot; + wdot[68] += qdot; + } + + { + // reaction 424: CF2 + OH <=> CF2O + H + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[4] * sc[64]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[64] - g_RT[67])) * (sc[1] * sc[67]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[64] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 425: CHF + OH <=> HCO + HF + const amrex::Real k_f = 4000000; + const amrex::Real qf = k_f * (sc[4] * sc[63]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[16] - g_RT[53] + g_RT[63])) * + (sc[16] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[16] += qdot; + wdot[53] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 426: CF2 + OH <=> CFO + HF + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[4] * sc[64]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[53] + g_RT[64] - g_RT[69])) * + (sc[53] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[53] += qdot; + wdot[64] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 427: CHF + HO2 <=> CHFO + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[6] * sc[63]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[63] - g_RT[68])) * (sc[4] * sc[68]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[63] -= qdot; + wdot[68] += qdot; + } + + { + // reaction 428: CF2 + HO2 <=> CF2O + OH + const amrex::Real k_f = 10000000 * exp(-(1761.25833031652) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[64]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[64] - g_RT[67])) * (sc[4] * sc[67]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[64] -= qdot; + wdot[67] += qdot; + } + + { + // reaction 429: CHF + HO2 <=> CH2F + O2 + const amrex::Real k_f = 2000000; + const amrex::Real qf = k_f * (sc[6] * sc[63]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[60] + g_RT[63])) * (sc[3] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[60] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 430: CF2 + HO2 <=> CHF2 + O2 + const amrex::Real k_f = 2000000 * exp(-(1761.25833031652) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[64]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[61] + g_RT[64])) * (sc[3] * sc[61]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[61] += qdot; + wdot[64] -= qdot; + } + + { + // reaction 431: CHF + H2O <=> CH2O + HF + const amrex::Real k_f = 5000000 * exp(-(3270.90832773068) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[63]); + const amrex::Real qr = k_f * + exp(-(g_RT[5] - g_RT[17] - g_RT[53] + g_RT[63])) * + (sc[17] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[17] += qdot; + wdot[53] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 432: CF2 + H2O <=> CHFO + HF + const amrex::Real k_f = 5000000 * exp(-(12580.416645118) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[64]); + const amrex::Real qr = k_f * + exp(-(g_RT[5] - g_RT[53] + g_RT[64] - g_RT[68])) * + (sc[53] * sc[68]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[53] += qdot; + wdot[64] -= qdot; + wdot[68] += qdot; + } + + { + // reaction 434: CF2 + H <=> CF + HF + const amrex::Real k_f = 39800000 * exp(-(2284.60366275343) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[64]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[53] + g_RT[64] - g_RT[65])) * + (sc[53] * sc[65]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[53] += qdot; + wdot[64] -= qdot; + wdot[65] += qdot; + } + + { + // reaction 435: CH2O + CHF <=> CH2F + HCO + const amrex::Real k_f = 10000000 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[63]); + const amrex::Real qr = k_f * + exp(-(-g_RT[16] + g_RT[17] - g_RT[60] + g_RT[63])) * + (sc[16] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[16] += qdot; + wdot[17] -= qdot; + wdot[60] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 436: CH2O + CHF <=> CH2CO + HF + const amrex::Real k_f = 10000000 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[63]); + const amrex::Real qr = k_f * + exp(-(g_RT[17] - g_RT[28] - g_RT[53] + g_RT[63])) * + (sc[28] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[17] -= qdot; + wdot[28] += qdot; + wdot[53] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 437: CF2 + CH2O <=> CHF2 + HCO + const amrex::Real k_f = 10000000 * exp(-(20631.8832979935) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[64]); + const amrex::Real qr = k_f * + exp(-(-g_RT[16] + g_RT[17] - g_RT[61] + g_RT[64])) * + (sc[16] * sc[61]); + const amrex::Real qdot = qf - qr; + wdot[16] += qdot; + wdot[17] -= qdot; + wdot[61] += qdot; + wdot[64] -= qdot; + } + + { + // reaction 438: CHF + HCO <=> CH2F + CO + const amrex::Real k_f = 20000000 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[63]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[16] - g_RT[60] + g_RT[63])) * + (sc[14] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[16] -= qdot; + wdot[60] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 439: CF2 + HCO <=> CHF2 + CO + const amrex::Real k_f = 20000000 * exp(-(20631.8832979935) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[64]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[16] - g_RT[61] + g_RT[64])) * + (sc[14] * sc[61]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[16] -= qdot; + wdot[61] += qdot; + wdot[64] -= qdot; + } + + { + // reaction 440: CF + O2 <=> CFO + O + const amrex::Real k_f = 6620000 * exp(-(850.436165209976) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[65]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[65] - g_RT[69])) * (sc[2] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[65] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 441: CF + H2O <=> CHFO + H + const amrex::Real k_f = 20000000 * exp(-(8554.68331868023) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[65]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[5] + g_RT[65] - g_RT[68])) * (sc[1] * sc[68]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[5] -= qdot; + wdot[65] -= qdot; + wdot[68] += qdot; + } + + { + // reaction 442: CF + H <=> C + HF + const amrex::Real k_f = 80000000 * exp(-(583.731332333475) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[65]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[8] - g_RT[53] + g_RT[65])) * (sc[8] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[8] += qdot; + wdot[53] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 443: CF + O <=> CO + F + const amrex::Real k_f = 80000000 * exp(-(709.535498784655) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[65]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[54] + g_RT[65])) * + (sc[14] * sc[54]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[54] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 444: CF + OH <=> CO + HF + const amrex::Real k_f = 80000000 * exp(-(709.535498784655) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[65]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[14] - g_RT[53] + g_RT[65])) * + (sc[14] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[14] += qdot; + wdot[53] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 445: CF + HO2 => CFO + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[6] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[65] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 446: C2H4 + CF => C2H2 + CH2F + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[24] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[22] += qdot; + wdot[24] -= qdot; + wdot[60] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 447: CF + CH2O => CHF + HCO + const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[16] += qdot; + wdot[17] -= qdot; + wdot[63] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 448: CF + HCO => CHF + CO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[16] * sc[65]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[16] -= qdot; + wdot[63] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 450: CFO + F <=> CF2O + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[54] * sc[69]); + const amrex::Real qr = + k_f * exp(-(g_RT[54] - g_RT[67] + g_RT[69])) * (refC) * (sc[67]); + const amrex::Real qdot = qf - qr; + wdot[54] -= qdot; + wdot[67] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 451: CHFO + H <=> CFO + H2 + const amrex::Real k_f = + 110 * exp((1.77) * logT - (1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[68]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[68] - g_RT[69])) * (sc[0] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[68] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 452: CF2O + H <=> CFO + HF + const amrex::Real k_f = 24 * exp((1.88) * logT - (18065.4783023894) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[67]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[53] + g_RT[67] - g_RT[69])) * + (sc[53] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[53] += qdot; + wdot[67] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 453: CF2O + H <=> CFO + HF + const amrex::Real k_f = + 12000 * exp((0.83) * logT - (11221.7316474452) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[67]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[53] + g_RT[67] - g_RT[69])) * + (sc[53] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[53] += qdot; + wdot[67] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 454: CF2O + H <=> CFO + HF + const amrex::Real k_f = 550 * exp((1.42) * logT - (9510.7949837092) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[67]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[53] + g_RT[67] - g_RT[69])) * + (sc[53] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[53] += qdot; + wdot[67] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 455: CF2O + H2O => CO2 + 2 HF + const amrex::Real k_f = + 7.4e-09 * exp((3.84) * logT - (12630.7383116985) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[67]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[15] += qdot; + wdot[53] += 2.000000 * qdot; + wdot[67] -= qdot; + } + + { + // reaction 456: CHFO + O <=> CFO + OH + const amrex::Real k_f = 9000000 * exp(-(1549.90733067854) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[68]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[68] - g_RT[69])) * (sc[4] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[68] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 457: CHFO + OH <=> CFO + H2O + const amrex::Real k_f = + 1720 * exp((1.18) * logT - (-224.93784961471) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[68]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[68] - g_RT[69])) * (sc[5] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[68] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 458: CF2O + OH => CO2 + F + HF + const amrex::Real k_f = + 0.0027 * exp((2.38) * logT - (10567.5499818991) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[67]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[15] += qdot; + wdot[53] += qdot; + wdot[54] += qdot; + wdot[67] -= qdot; + } + + { + // reaction 459: CFO + H2O2 <=> CHFO + HO2 + const amrex::Real k_f = 100000 * exp(-(1962.54499663841) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[69]); + const amrex::Real qr = + k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[68] + g_RT[69])) * (sc[6] * sc[68]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[68] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 460: CH3 + CHFO <=> CFO + CH4 + const amrex::Real k_f = 2000000 * exp(-(4528.94999224248) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[68]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] + g_RT[68] - g_RT[69])) * + (sc[13] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[68] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 461: CH2F + CHFO <=> CFO + CH3F + const amrex::Real k_f = 2000000 * exp(-(4528.94999224248) * invT); + const amrex::Real qf = k_f * (sc[60] * sc[68]); + const amrex::Real qr = k_f * + exp(-(-g_RT[56] + g_RT[60] + g_RT[68] - g_RT[69])) * + (sc[56] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[56] += qdot; + wdot[60] -= qdot; + wdot[68] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 462: CHF2 + CHFO <=> CFO + CH2F2 + const amrex::Real k_f = 2000000 * exp(-(4528.94999224248) * invT); + const amrex::Real qf = k_f * (sc[61] * sc[68]); + const amrex::Real qr = k_f * + exp(-(-g_RT[57] + g_RT[61] + g_RT[68] - g_RT[69])) * + (sc[57] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[57] += qdot; + wdot[61] -= qdot; + wdot[68] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 463: CF3 + CHFO <=> CFO + CHF3 + const amrex::Real k_f = 2000000 * exp(-(4528.94999224248) * invT); + const amrex::Real qf = k_f * (sc[62] * sc[68]); + const amrex::Real qr = k_f * + exp(-(-g_RT[58] + g_RT[62] + g_RT[68] - g_RT[69])) * + (sc[58] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[58] += qdot; + wdot[62] -= qdot; + wdot[68] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 464: C2H3 + CHFO <=> C2H4 + CFO + const amrex::Real k_f = 2000000 * exp(-(2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[68]); + const amrex::Real qr = k_f * + exp(-(g_RT[23] - g_RT[24] + g_RT[68] - g_RT[69])) * + (sc[24] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[23] -= qdot; + wdot[24] += qdot; + wdot[68] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 465: CFO + O <=> CO2 + F + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[69]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[15] - g_RT[54] + g_RT[69])) * + (sc[15] * sc[54]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[15] += qdot; + wdot[54] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 466: CFO + OH <=> CO2 + HF + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[4] * sc[69]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[15] - g_RT[53] + g_RT[69])) * + (sc[15] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[15] += qdot; + wdot[53] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 467: CFO + HO2 => CO2 + F + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[6] * sc[69]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[15] += qdot; + wdot[54] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 468: CFO + CH3 <=> CH2CO + HF + const amrex::Real k_f = 27000000; + const amrex::Real qf = k_f * (sc[12] * sc[69]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[28] - g_RT[53] + g_RT[69])) * + (sc[28] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[28] += qdot; + wdot[53] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 469: 2 CFO <=> CF2O + CO + const amrex::Real k_f = 22300000 * exp(-(160.022899725901) * invT); + const amrex::Real qf = k_f * ((sc[69] * sc[69])); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] - g_RT[67] + 2.000000 * g_RT[69])) * + (sc[14] * sc[67]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[67] += qdot; + wdot[69] -= 2.000000 * qdot; + } + + { + // reaction 470: CH2F + CH3 <=> C2H4 + HF + const amrex::Real k_f = + 18500000000000 * exp((-1.86) * logT - (941.015165054826) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[60]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[24] - g_RT[53] + g_RT[60])) * + (sc[24] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[24] += qdot; + wdot[53] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 471: CH2(S) + CH3F <=> C2H4 + HF + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[11] * sc[56]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[24] - g_RT[53] + g_RT[56])) * + (sc[24] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[24] += qdot; + wdot[53] += qdot; + wdot[56] -= qdot; + } + + { + // reaction 472: CH4 + CHF <=> C2H4 + HF + const amrex::Real k_f = 40000000 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[63]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[24] - g_RT[53] + g_RT[63])) * + (sc[24] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[24] += qdot; + wdot[53] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 473: CH2F + CH3 <=> CH4 + CHF + const amrex::Real k_f = 30000000 * exp(-(1710.93666373605) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[60]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] + g_RT[60] - g_RT[63])) * + (sc[13] * sc[63]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[60] -= qdot; + wdot[63] += qdot; + } + + { + // reaction 474: 2 CH2F <=> CH3F + CHF + const amrex::Real k_f = 30000000 * exp(-(2415.43999586265) * invT); + const amrex::Real qf = k_f * ((sc[60] * sc[60])); + const amrex::Real qr = k_f * + exp(-(-g_RT[56] + 2.000000 * g_RT[60] - g_RT[63])) * + (sc[56] * sc[63]); + const amrex::Real qdot = qf - qr; + wdot[56] += qdot; + wdot[60] -= 2.000000 * qdot; + wdot[63] += qdot; + } + + { + // reaction 475: CH2F + CHF2 <=> CH2F2 + CHF + const amrex::Real k_f = 10000000 * exp(-(2214.15332954077) * invT); + const amrex::Real qf = k_f * (sc[60] * sc[61]); + const amrex::Real qr = k_f * + exp(-(-g_RT[57] + g_RT[60] + g_RT[61] - g_RT[63])) * + (sc[57] * sc[63]); + const amrex::Real qdot = qf - qr; + wdot[57] += qdot; + wdot[60] -= qdot; + wdot[61] -= qdot; + wdot[63] += qdot; + } + + { + // reaction 476: CF3 + CH2F <=> CHF + CHF3 + const amrex::Real k_f = 30000000 * exp(-(2314.79666270171) * invT); + const amrex::Real qf = k_f * (sc[60] * sc[62]); + const amrex::Real qr = k_f * + exp(-(-g_RT[58] + g_RT[60] + g_RT[62] - g_RT[63])) * + (sc[58] * sc[63]); + const amrex::Real qdot = qf - qr; + wdot[58] += qdot; + wdot[60] -= qdot; + wdot[62] -= qdot; + wdot[63] += qdot; + } + + { + // reaction 477: CH3 + CHF2 <=> CF2 + CH4 + const amrex::Real k_f = 25000000 * exp(-(402.573332643776) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[61]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] + g_RT[61] - g_RT[64])) * + (sc[13] * sc[64]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[61] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 478: CH2F + CHF2 <=> CF2 + CH3F + const amrex::Real k_f = 30000000 * exp(-(1107.07666477038) * invT); + const amrex::Real qf = k_f * (sc[60] * sc[61]); + const amrex::Real qr = k_f * + exp(-(-g_RT[56] + g_RT[60] + g_RT[61] - g_RT[64])) * + (sc[56] * sc[64]); + const amrex::Real qdot = qf - qr; + wdot[56] += qdot; + wdot[60] -= qdot; + wdot[61] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 479: 2 CHF2 <=> CF2 + CH2F2 + const amrex::Real k_f = 30000000 * exp(-(805.146665287552) * invT); + const amrex::Real qf = k_f * ((sc[61] * sc[61])); + const amrex::Real qr = k_f * + exp(-(-g_RT[57] + 2.000000 * g_RT[61] - g_RT[64])) * + (sc[57] * sc[64]); + const amrex::Real qdot = qf - qr; + wdot[57] += qdot; + wdot[61] -= 2.000000 * qdot; + wdot[64] += qdot; + } + + { + // reaction 480: CF3 + CHF2 <=> CF2 + CHF3 + const amrex::Real k_f = 30000000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[61] * sc[62]); + const amrex::Real qr = k_f * + exp(-(-g_RT[58] + g_RT[61] + g_RT[62] - g_RT[64])) * + (sc[58] * sc[64]); + const amrex::Real qdot = qf - qr; + wdot[58] += qdot; + wdot[61] -= qdot; + wdot[62] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 481: CH2(S) + CHF <=> C2H2 + HF + const amrex::Real k_f = + 170200000000000 * exp((-2.12) * logT - (1197.65566461523) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[63]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[22] - g_RT[53] + g_RT[63])) * + (sc[22] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[22] += qdot; + wdot[53] += qdot; + wdot[63] -= qdot; + } + + { + // reaction 482: CH2 + CH2F <=> C2H4 + F + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[10] * sc[60]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - g_RT[24] - g_RT[54] + g_RT[60])) * + (sc[24] * sc[54]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[24] += qdot; + wdot[54] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 483: CH2(S) + CH2F <=> C2H4 + F + const amrex::Real k_f = 2000000; + const amrex::Real qf = k_f * (sc[11] * sc[60]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[24] - g_RT[54] + g_RT[60])) * + (sc[24] * sc[54]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[24] += qdot; + wdot[54] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 484: F + HCCO <=> CHF + CO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[27] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[27] + g_RT[54] - g_RT[63])) * + (sc[14] * sc[63]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[27] -= qdot; + wdot[54] -= qdot; + wdot[63] += qdot; + } + + { + // reaction 485: CH4 + F <=> CH3 + HF + const amrex::Real k_f = + 5900000 * exp((0.5) * logT - (226.447499612124) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[12] + g_RT[13] - g_RT[53] + g_RT[54])) * + (sc[12] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 486: CH3F + F <=> CH2F + HF + const amrex::Real k_f = 135000000 * exp(-(603.859998965664) * invT); + const amrex::Real qf = k_f * (sc[54] * sc[56]); + const amrex::Real qr = k_f * + exp(-(-g_RT[53] + g_RT[54] + g_RT[56] - g_RT[60])) * + (sc[53] * sc[60]); + const amrex::Real qdot = qf - qr; + wdot[53] += qdot; + wdot[54] -= qdot; + wdot[56] -= qdot; + wdot[60] += qdot; + } + + { + // reaction 487: CH2F2 + F <=> CHF2 + HF + const amrex::Real k_f = 90000000 * exp(-(930.950831738731) * invT); + const amrex::Real qf = k_f * (sc[54] * sc[57]); + const amrex::Real qr = k_f * + exp(-(-g_RT[53] + g_RT[54] + g_RT[57] - g_RT[61])) * + (sc[53] * sc[61]); + const amrex::Real qdot = qf - qr; + wdot[53] += qdot; + wdot[54] -= qdot; + wdot[57] -= qdot; + wdot[61] += qdot; + } + + { + // reaction 488: CHF3 + F <=> CF3 + HF + const amrex::Real k_f = 45000000 * exp(-(1861.90166347746) * invT); + const amrex::Real qf = k_f * (sc[54] * sc[58]); + const amrex::Real qr = k_f * + exp(-(-g_RT[53] + g_RT[54] + g_RT[58] - g_RT[62])) * + (sc[53] * sc[62]); + const amrex::Real qdot = qf - qr; + wdot[53] += qdot; + wdot[54] -= qdot; + wdot[58] -= qdot; + wdot[62] += qdot; + } + + { + // reaction 489: CH3OH + F <=> CH3O + HF + const amrex::Real k_f = + 2620 * exp((1.44) * logT - (-103.159416489968) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[19] + g_RT[20] - g_RT[53] + g_RT[54])) * + (sc[19] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 490: CH3OH + F <=> CH2OH + HF + const amrex::Real k_f = + 46.2 * exp((1.97) * logT - (-150.964999741416) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[18] + g_RT[20] - g_RT[53] + g_RT[54])) * + (sc[18] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[18] += qdot; + wdot[20] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 491: CH2O + F <=> HCO + HF + const amrex::Real k_f = 60000000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[16] + g_RT[17] - g_RT[53] + g_RT[54])) * + (sc[16] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[16] += qdot; + wdot[17] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 492: CHFO + F <=> CFO + HF + const amrex::Real k_f = 26500000 * exp(-(905.789998448495) * invT); + const amrex::Real qf = k_f * (sc[54] * sc[68]); + const amrex::Real qr = k_f * + exp(-(-g_RT[53] + g_RT[54] + g_RT[68] - g_RT[69])) * + (sc[53] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[53] += qdot; + wdot[54] -= qdot; + wdot[68] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 493: CH3O + F <=> CH2O + HF + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[19] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[17] + g_RT[19] - g_RT[53] + g_RT[54])) * + (sc[17] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[17] += qdot; + wdot[19] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 494: F + HCO <=> CO + HF + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[16] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[16] - g_RT[53] + g_RT[54])) * + (sc[14] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[16] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 495: C2H6 + F <=> C2H5 + HF + const amrex::Real k_f = 8000000 * exp(-(150.964999741416) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[25] + g_RT[26] - g_RT[53] + g_RT[54])) * + (sc[25] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[25] += qdot; + wdot[26] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 496: C2H4 + F <=> C2H3 + HF + const amrex::Real k_f = 100000000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[23] + g_RT[24] - g_RT[53] + g_RT[54])) * + (sc[23] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[23] += qdot; + wdot[24] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 497: C2H3 + F <=> C2H2 + HF + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[23] * sc[54]); + const amrex::Real qr = k_f * + exp(-(-g_RT[22] + g_RT[23] - g_RT[53] + g_RT[54])) * + (sc[22] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[22] += qdot; + wdot[23] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 499: CF4 + CH3 <=> CF3 + CH3F + const amrex::Real k_f = + 0.0964 * exp((2.41) * logT - (13149.0514774773) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[59]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[56] + g_RT[59] - g_RT[62])) * + (sc[56] * sc[62]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[56] += qdot; + wdot[59] -= qdot; + wdot[62] += qdot; + } + + { + // reaction 500: CF3O + CO <=> CF3 + CO2 + const amrex::Real k_f = 31300; + const amrex::Real qf = k_f * (sc[14] * sc[66]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[15] - g_RT[62] + g_RT[66])) * + (sc[15] * sc[62]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[15] += qdot; + wdot[62] += qdot; + wdot[66] -= qdot; + } + + { + // reaction 501: CF2 + CFO <=> CF3 + CO + const amrex::Real k_f = 540000; + const amrex::Real qf = k_f * (sc[64] * sc[69]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] - g_RT[62] + g_RT[64] + g_RT[69])) * + (sc[14] * sc[62]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[62] += qdot; + wdot[64] -= qdot; + wdot[69] -= qdot; + } + + { + // reaction 503: F2 + H <=> F + HF + const amrex::Real k_f = + 2900 * exp((1.4) * logT - (669.278165520277) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[55]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[53] - g_RT[54] + g_RT[55])) * + (sc[53] * sc[54]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[53] += qdot; + wdot[54] += qdot; + wdot[55] -= qdot; + } + + { + // reaction 504: CF3 + F2 <=> CF4 + F + const amrex::Real k_f = 2650000 * exp(-(1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[55] * sc[62]); + const amrex::Real qr = k_f * + exp(-(-g_RT[54] + g_RT[55] - g_RT[59] + g_RT[62])) * + (sc[54] * sc[59]); + const amrex::Real qdot = qf - qr; + wdot[54] += qdot; + wdot[55] -= qdot; + wdot[59] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 505: CH3 + F2 <=> CH3F + F + const amrex::Real k_f = 4000000 * exp(-(553.538332385192) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[55]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[54] + g_RT[55] - g_RT[56])) * + (sc[54] * sc[56]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[54] += qdot; + wdot[55] -= qdot; + wdot[56] += qdot; + } + + { + // reaction 506: CF2 + F2 <=> CF3 + F + const amrex::Real k_f = 1200000 * exp(-(1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[55] * sc[64]); + const amrex::Real qr = k_f * + exp(-(-g_RT[54] + g_RT[55] - g_RT[62] + g_RT[64])) * + (sc[54] * sc[62]); + const amrex::Real qdot = qf - qr; + wdot[54] += qdot; + wdot[55] -= qdot; + wdot[62] += qdot; + wdot[64] -= qdot; + } + + { + // reaction 507: CFO + F2 <=> CF2O + F + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[55] * sc[69]); + const amrex::Real qr = k_f * + exp(-(-g_RT[54] + g_RT[55] - g_RT[67] + g_RT[69])) * + (sc[54] * sc[67]); + const amrex::Real qdot = qf - qr; + wdot[54] += qdot; + wdot[55] -= qdot; + wdot[67] += qdot; + wdot[69] -= qdot; + } + + { + // reaction 508: F2 + H2 <=> F + H + HF + const amrex::Real k_f = 3440000 * exp(-(9958.6578162754) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[55]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[53] - g_RT[54] + g_RT[55])) * + (refCinv) * (sc[1] * sc[53] * sc[54]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[53] += qdot; + wdot[54] += qdot; + wdot[55] -= qdot; + } + + { + // reaction 509: CO + F2 <=> CFO + F + const amrex::Real k_f = 470000 * exp(-(6793.42498836372) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[55]); + const amrex::Real qr = k_f * + exp(-(g_RT[14] - g_RT[54] + g_RT[55] - g_RT[69])) * + (sc[54] * sc[69]); + const amrex::Real qdot = qf - qr; + wdot[14] -= qdot; + wdot[54] += qdot; + wdot[55] -= qdot; + wdot[69] += qdot; + } + + { + // reaction 510: C + F2 <=> CF + F + const amrex::Real k_f = 1700000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[55]); + const amrex::Real qr = k_f * + exp(-(g_RT[8] - g_RT[54] + g_RT[55] - g_RT[65])) * + (sc[54] * sc[65]); + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[54] += qdot; + wdot[55] -= qdot; + wdot[65] += qdot; + } + + { + // reaction 511: CF + F2 <=> CF2 + F + const amrex::Real k_f = 2400000; + const amrex::Real qf = k_f * (sc[55] * sc[65]); + const amrex::Real qr = k_f * + exp(-(-g_RT[54] + g_RT[55] - g_RT[64] + g_RT[65])) * + (sc[54] * sc[64]); + const amrex::Real qdot = qf - qr; + wdot[54] += qdot; + wdot[55] -= qdot; + wdot[64] += qdot; + wdot[65] -= qdot; + } + + { + // reaction 512: CH4 + F2 <=> CH3 + F + HF + const amrex::Real k_f = 2000000 * exp(-(5651.123156987) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[55]); + const amrex::Real qr = + k_f * exp(-(-g_RT[12] + g_RT[13] - g_RT[53] - g_RT[54] + g_RT[55])) * + (refCinv) * (sc[12] * sc[53] * sc[54]); + const amrex::Real qdot = qf - qr; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[53] += qdot; + wdot[54] += qdot; + wdot[55] -= qdot; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +1.27505342e-02 - 2.09588472e-05 * T + 1.32429851e-08 * T2 - - 3.03008586e-12 * T3; - } else { - // species 43: HCNO - species[43] = +3.02778626e-03 - 2.15408692e-06 * T + 5.14999584e-10 * T2 - - 4.05757564e-14 * T3; + { + // reaction 513: F2 + OH <=> F + HF + O + const amrex::Real k_f = 70000000 * exp(-(4528.94999224248) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[55]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[53] - g_RT[54] + g_RT[55])) * + (refCinv) * (sc[2] * sc[53] * sc[54]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[53] += qdot; + wdot[54] += qdot; + wdot[55] -= qdot; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 44: HOCN - species[44] = +6.88667922e-03 - 6.42975728e-06 * T + 1.55158730e-09 * T2 + - 4.77443152e-14 * T3; - } else { - // species 44: HOCN - species[44] = +3.16789393e-03 - 2.23602128e-06 * T + 5.31729432e-10 * T2 - - 4.17356708e-14 * T3; + { + // reaction 514: C3H8 + F <=> HF + nC3H7 + const amrex::Real k_f = 35000000; + const amrex::Real qf = k_f * (sc[50] * sc[54]); + const amrex::Real qr = k_f * + exp(-(g_RT[50] - g_RT[53] + g_RT[54] - g_RT[71])) * + (sc[53] * sc[71]); + const amrex::Real qdot = qf - qr; + wdot[50] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + wdot[71] += qdot; + } + + { + // reaction 515: C3H8 + F <=> HF + iC3H7 + const amrex::Real k_f = 41000000; + const amrex::Real qf = k_f * (sc[50] * sc[54]); + const amrex::Real qr = k_f * + exp(-(g_RT[50] - g_RT[53] + g_RT[54] - g_RT[70])) * + (sc[53] * sc[70]); + const amrex::Real qdot = qf - qr; + wdot[50] -= qdot; + wdot[53] += qdot; + wdot[54] -= qdot; + wdot[70] += qdot; + } + + { + // reaction 516: C3H8 + CF3 <=> CHF3 + nC3H7 + const amrex::Real k_f = 540000 * exp(-(4297.47032597231) * invT); + const amrex::Real qf = k_f * (sc[50] * sc[62]); + const amrex::Real qr = k_f * + exp(-(g_RT[50] - g_RT[58] + g_RT[62] - g_RT[71])) * + (sc[58] * sc[71]); + const amrex::Real qdot = qf - qr; + wdot[50] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; + wdot[71] += qdot; + } + + { + // reaction 517: C3H8 + CF3 <=> CHF3 + iC3H7 + const amrex::Real k_f = 180000 * exp(-(3280.97266104677) * invT); + const amrex::Real qf = k_f * (sc[50] * sc[62]); + const amrex::Real qr = k_f * + exp(-(g_RT[50] - g_RT[58] + g_RT[62] - g_RT[70])) * + (sc[58] * sc[70]); + const amrex::Real qdot = qf - qr; + wdot[50] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; + wdot[70] += qdot; + } +} + +// compute the production rate for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) +{ + + // convert to SI + for (int id = 0; id < 72; ++id) { + C[id] *= 1.0e6; + } + + // convert to chemkin units + productionRate(wdot, C, T); + + // convert to chemkin units + for (int id = 0; id < 72; ++id) { + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[72]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 72; i++) { + YOW += y[i] * imw(i); } + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 72; i++) { + c[i] = PWORT * y[i] * imw(i); + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 72; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[72]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units + + // Compute conversion, see Eq 10 + for (int id = 0; id < 72; ++id) { + c[id] = x[id] * PORT; + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 72; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[72]; // temporary storage + + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 72; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); + } + + // call productionRate + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 72; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[72]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 2.016000; // H2 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 12.011000; // C + XW += x[9] * 13.019000; // CH + XW += x[10] * 14.027000; // CH2 + XW += x[11] * 14.027000; // CH2(S) + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 16.043000; // CH4 + XW += x[14] * 28.010000; // CO + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH2OH + XW += x[19] * 31.034000; // CH3O + XW += x[20] * 32.042000; // CH3OH + XW += x[21] * 25.030000; // C2H + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 27.046000; // C2H3 + XW += x[24] * 28.054000; // C2H4 + XW += x[25] * 29.062000; // C2H5 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 42.037000; // CH2CO + XW += x[29] * 42.037000; // HCCOH + XW += x[30] * 14.007000; // N + XW += x[31] * 15.015000; // NH + XW += x[32] * 16.023000; // NH2 + XW += x[33] * 17.031000; // NH3 + XW += x[34] * 29.022000; // NNH + XW += x[35] * 30.006000; // NO + XW += x[36] * 46.005000; // NO2 + XW += x[37] * 44.013000; // N2O + XW += x[38] * 31.014000; // HNO + XW += x[39] * 26.018000; // CN + XW += x[40] * 27.026000; // HCN + XW += x[41] * 28.034000; // H2CN + XW += x[42] * 41.033000; // HCNN + XW += x[43] * 43.025000; // HCNO + XW += x[44] * 43.025000; // HOCN + XW += x[45] * 43.025000; // HNCO + XW += x[46] * 42.017000; // NCO + XW += x[47] * 28.014000; // N2 + XW += x[48] * 39.950000; // AR + XW += x[49] * 43.089000; // C3H7 + XW += x[50] * 44.097000; // C3H8 + XW += x[51] * 43.045000; // CH2CHO + XW += x[52] * 44.053000; // CH3CHO + XW += x[53] * 20.006403; // HF + XW += x[54] * 18.998403; // F + XW += x[55] * 37.996806; // F2 + XW += x[56] * 34.033403; // CH3F + XW += x[57] * 52.023806; // CH2F2 + XW += x[58] * 70.014209; // CHF3 + XW += x[59] * 88.004613; // CF4 + XW += x[60] * 33.025403; // CH2F + XW += x[61] * 51.015806; // CHF2 + XW += x[62] * 69.006209; // CF3 + XW += x[63] * 32.017403; // CHF + XW += x[64] * 50.007806; // CF2 + XW += x[65] * 31.009403; // CF + XW += x[66] * 85.005209; // CF3O + XW += x[67] * 66.006806; // CF2O + XW += x[68] * 48.016403; // CHFO + XW += x[69] * 47.008403; // CFO + XW += x[70] * 43.089000; // iC3H7 + XW += x[71] * 43.089000; // nC3H7 + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; - // species with midpoint at T=1478 kelvin - if (T < 1478) { - // species 45: HNCO - species[45] = +7.30282357e-03 - 4.56100006e-06 * T - 1.98381389e-09 * T2 + - 1.44894301e-12 * T3; - } else { - // species 45: HNCO - species[45] = +3.17864004e-03 - 2.18757510e-06 * T + 5.12205489e-10 * T2 - - 3.98008782e-14 * T3; + // Compute conversion, see Eq 11 + for (int id = 0; id < 72; ++id) { + c[id] = x[id] * ROW; } - // species with no change at a midpoint T - // species 48: AR - species[48] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + // convert to chemkin units + productionRate(wdot, c, T); - // species with midpoint at T=1250 kelvin - if (T < 1250) { - // species 53: HF - species[53] = +4.86020720e-04 - 2.50479420e-06 * T + 4.09425000e-09 * T2 - - 1.63829616e-12 * T3; - // species 59: CF4 - species[59] = +3.32696030e-02 - 7.76534120e-05 * T + 6.61780410e-08 * T2 - - 1.97934932e-11 * T3; - // species 62: CF3 - species[62] = +2.15758050e-02 - 4.78039640e-05 * T + 3.88833270e-08 * T2 - - 1.12069260e-11 * T3; - // species 66: CF3O - species[66] = +2.98955400e-02 - 6.85489920e-05 * T + 5.75417100e-08 * T2 - - 1.69983740e-11 * T3; - // species 69: CFO - species[69] = +7.47091680e-03 - 1.24366632e-05 * T + 7.88749050e-09 * T2 - - 1.89288752e-12 * T3; - } else { - // species 53: HF - species[53] = +1.03959080e-03 - 4.83471000e-07 * T + 8.05247700e-11 * T2 - - 4.39065480e-15 * T3; - // species 59: CF4 - species[59] = +3.28269300e-03 - 2.68089680e-06 * T + 7.31214870e-10 * T2 - - 6.51446320e-14 * T3; - // species 62: CF3 - species[62] = +2.27114640e-03 - 1.78099280e-06 * T + 4.58815020e-10 * T2 - - 3.80335032e-14 * T3; - // species 66: CF3O - species[66] = +3.38915830e-03 - 2.89307780e-06 * T + 8.30885100e-10 * T2 - - 7.82321360e-14 * T3; - // species 69: CFO - species[69] = +1.84938470e-03 - 1.48046374e-06 * T + 3.98354970e-10 * T2 - - 3.53223988e-14 * T3; + // convert to chemkin units + for (int id = 0; id < 72; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 54: F - species[54] = -6.35296320e-04 + 5.29469740e-07 * T + 2.30718918e-10 * T2 - - 2.18101420e-13 * T3; - } else { - // species 54: F - species[54] = -1.40129710e-04 + 1.03847286e-07 * T - 2.65486335e-11 * T2 + - 2.36112056e-15 * T3; - } +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // H2 + kcharge[1] = 0; // H + kcharge[2] = 0; // O + kcharge[3] = 0; // O2 + kcharge[4] = 0; // OH + kcharge[5] = 0; // H2O + kcharge[6] = 0; // HO2 + kcharge[7] = 0; // H2O2 + kcharge[8] = 0; // C + kcharge[9] = 0; // CH + kcharge[10] = 0; // CH2 + kcharge[11] = 0; // CH2(S) + kcharge[12] = 0; // CH3 + kcharge[13] = 0; // CH4 + kcharge[14] = 0; // CO + kcharge[15] = 0; // CO2 + kcharge[16] = 0; // HCO + kcharge[17] = 0; // CH2O + kcharge[18] = 0; // CH2OH + kcharge[19] = 0; // CH3O + kcharge[20] = 0; // CH3OH + kcharge[21] = 0; // C2H + kcharge[22] = 0; // C2H2 + kcharge[23] = 0; // C2H3 + kcharge[24] = 0; // C2H4 + kcharge[25] = 0; // C2H5 + kcharge[26] = 0; // C2H6 + kcharge[27] = 0; // HCCO + kcharge[28] = 0; // CH2CO + kcharge[29] = 0; // HCCOH + kcharge[30] = 0; // N + kcharge[31] = 0; // NH + kcharge[32] = 0; // NH2 + kcharge[33] = 0; // NH3 + kcharge[34] = 0; // NNH + kcharge[35] = 0; // NO + kcharge[36] = 0; // NO2 + kcharge[37] = 0; // N2O + kcharge[38] = 0; // HNO + kcharge[39] = 0; // CN + kcharge[40] = 0; // HCN + kcharge[41] = 0; // H2CN + kcharge[42] = 0; // HCNN + kcharge[43] = 0; // HCNO + kcharge[44] = 0; // HOCN + kcharge[45] = 0; // HNCO + kcharge[46] = 0; // NCO + kcharge[47] = 0; // N2 + kcharge[48] = 0; // AR + kcharge[49] = 0; // C3H7 + kcharge[50] = 0; // C3H8 + kcharge[51] = 0; // CH2CHO + kcharge[52] = 0; // CH3CHO + kcharge[53] = 0; // HF + kcharge[54] = 0; // F + kcharge[55] = 0; // F2 + kcharge[56] = 0; // CH3F + kcharge[57] = 0; // CH2F2 + kcharge[58] = 0; // CHF3 + kcharge[59] = 0; // CF4 + kcharge[60] = 0; // CH2F + kcharge[61] = 0; // CHF2 + kcharge[62] = 0; // CF3 + kcharge[63] = 0; // CHF + kcharge[64] = 0; // CF2 + kcharge[65] = 0; // CF + kcharge[66] = 0; // CF3O + kcharge[67] = 0; // CF2O + kcharge[68] = 0; // CHFO + kcharge[69] = 0; // CFO + kcharge[70] = 0; // iC3H7 + kcharge[71] = 0; // nC3H7 +} - // species with midpoint at T=1150 kelvin - if (T < 1150) { - // species 55: F2 - species[55] = +5.29418460e-03 - 1.29418190e-05 * T + 1.17550041e-08 * T2 - - 3.75380540e-12 * T3; - // species 61: CHF2 - species[61] = +1.34163800e-02 - 1.90865676e-05 * T + 8.87789040e-09 * T2 - - 1.11679968e-12 * T3; - // species 67: CF2O - species[67] = +2.10869880e-02 - 4.78431420e-05 * T + 4.19847390e-08 * T2 - - 1.35042144e-11 * T3; - // species 68: CHFO - species[68] = +1.07739880e-02 - 1.10316326e-05 * T + 1.74455796e-09 * T2 + - 8.68168360e-13 * T3; - } else { - // species 55: F2 - species[55] = +6.00033760e-04 - 4.38435740e-07 * T + 1.29452271e-10 * T2 - - 1.25035368e-14 * T3; - // species 61: CHF2 - species[61] = +4.41165400e-03 - 3.48377160e-06 * T + 9.27598770e-10 * T2 - - 8.07047520e-14 * T3; - // species 67: CF2O - species[67] = +3.38305420e-03 - 2.86023460e-06 * T + 8.13677160e-10 * T2 - - 7.62095240e-14 * T3; - // species 68: CHFO - species[68] = +5.05418230e-03 - 4.02842340e-06 * T + 1.09077255e-09 * T2 - - 9.78896280e-14 * T3; - } +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ - // species with midpoint at T=1100 kelvin - if (T < 1100) { - // species 56: CH3F - species[56] = +3.65316940e-03 + 2.62064620e-05 * T - 4.35989670e-08 * T2 + - 1.79205708e-11 * T3; - // species 57: CH2F2 - species[57] = +1.19379250e-02 - 5.38641820e-07 * T - 1.65568059e-08 * T2 + - 8.72541960e-12 * T3; - // species 65: CF - species[65] = +2.09097030e-04 + 6.41548620e-06 * T - 1.10062611e-08 * T2 + - 4.79452440e-12 * T3; - } else { - // species 56: CH3F - species[56] = +9.97250770e-03 - 7.96994500e-06 * T + 2.17544286e-09 * T2 - - 1.95375984e-13 * T3; - // species 57: CH2F2 - species[57] = +8.31978790e-03 - 6.74313960e-06 * T + 1.85639061e-09 * T2 - - 1.67806172e-13 * T3; - // species 65: CF - species[65] = +9.73680640e-04 - 8.21964720e-07 * T + 2.40188625e-10 * T2 - - 2.25992272e-14 * T3; - } + int kchrg[72]; + CKCHRG(kchrg); - // species with midpoint at T=1300 kelvin - if (T < 1300) { - // species 58: CHF3 - species[58] = +2.39859100e-02 - 4.36671960e-05 * T + 2.99407704e-08 * T2 - - 7.40716040e-12 * T3; - // species 60: CH2F - species[60] = +1.02392700e-02 - 1.32417784e-05 * T + 7.13571090e-09 * T2 - - 1.55734348e-12 * T3; - // species 63: CHF - species[63] = +2.35460520e-03 + 3.87965860e-06 * T - 7.95751710e-09 * T2 + - 3.16467748e-12 * T3; - // species 64: CF2 - species[64] = +1.07607860e-02 - 2.10764020e-05 * T + 1.46964414e-08 * T2 - - 3.54553712e-12 * T3; - } else { - // species 58: CHF3 - species[58] = +5.23004720e-03 - 4.07200640e-06 * T + 1.07188668e-09 * T2 - - 9.23989080e-14 * T3; - // species 60: CH2F - species[60] = +5.46642290e-03 - 4.21898780e-06 * T + 1.12337433e-09 * T2 - - 9.89600240e-14 * T3; - // species 63: CHF - species[63] = +1.74963530e-03 - 1.00958050e-06 * T + 3.26857950e-10 * T2 - - 3.95159292e-14 * T3; - // species 64: CF2 - species[64] = +1.97748380e-03 - 1.92049582e-06 * T + 6.32111070e-10 * T2 - - 6.38159080e-14 * T3; + for (int id = 0; id < 72; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/chem-CH4-2step/mechanism.H b/Support/Mechanism/Models/chem-CH4-2step/mechanism.H index 6f34dedbd..564424d89 100644 --- a/Support/Mechanism/Models/chem-CH4-2step/mechanism.H +++ b/Support/Mechanism/Models/chem-CH4-2step/mechanism.H @@ -604,6 +604,56 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: O2 + species[0] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 1: H2O + species[1] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 2: CH4 + species[2] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; + // species 3: CO + species[3] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 4: CO2 + species[4] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + // species 5: N2 + species[5] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + } else { + // species 0: O2 + species[0] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 1: H2O + species[1] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 2: CH4 + species[2] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; + // species 3: CO + species[3] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 4: CO2 + species[4] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + // species 5: N2 + species[5] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -1960,56 +2010,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: O2 - species[0] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 1: H2O - species[1] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 2: CH4 - species[2] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 3: CO - species[3] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 4: CO2 - species[4] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 5: N2 - species[5] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 0: O2 - species[0] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 1: H2O - species[1] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 2: CH4 - species[2] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 3: CO - species[3] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 4: CO2 - species[4] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 5: N2 - species[5] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/chem-H/mechanism.H b/Support/Mechanism/Models/chem-H/mechanism.H index b133dcdeb..e45c1e74e 100644 --- a/Support/Mechanism/Models/chem-H/mechanism.H +++ b/Support/Mechanism/Models/chem-H/mechanism.H @@ -792,6 +792,74 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: H2 + species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 1: H + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; + // species 2: O + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 3: O2 + species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 4: OH + species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + + 5.45645880e-12 * T3; + // species 5: H2O + species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 6: HO2 + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 7: H2O2 + species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; + // species 8: N2 + species[8] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + } else { + // species 0: H2 + species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + // species 1: H + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 2: O + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; + // species 3: O2 + species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 4: OH + species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + + 4.69649504e-14 * T3; + // species 5: H2O + species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 6: HO2 + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 7: H2O2 + species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; + // species 8: N2 + species[8] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -2852,74 +2920,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: H2 - species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 3: O2 - species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 4: OH - species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + - 5.45645880e-12 * T3; - // species 5: H2O - species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 7: H2O2 - species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; - // species 8: N2 - species[8] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 0: H2 - species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 3: O2 - species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 4: OH - species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + - 4.69649504e-14 * T3; - // species 5: H2O - species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 7: H2O2 - species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; - // species 8: N2 - species[8] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/decane_3sp/mechanism.H b/Support/Mechanism/Models/decane_3sp/mechanism.H index 97de85266..e6158d245 100644 --- a/Support/Mechanism/Models/decane_3sp/mechanism.H +++ b/Support/Mechanism/Models/decane_3sp/mechanism.H @@ -450,6 +450,43 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC10H22 + species[0] = +1.22535012e-01 - 1.55363148e-04 * T + 7.49504631e-08 * T2 - + 1.29419215e-11 * T3; + } else { + // species 0: NC10H22 + species[0] = +4.77244922e-02 - 3.24552782e-05 * T + 7.52889777e-09 * T2 - + 5.80863088e-13 * T3; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: O2 + species[1] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 2: N2 + species[2] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + } else { + // species 1: O2 + species[1] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 2: N2 + species[2] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -1543,43 +1580,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC10H22 - species[0] = +1.22535012e-01 - 1.55363148e-04 * T + 7.49504631e-08 * T2 - - 1.29419215e-11 * T3; - } else { - // species 0: NC10H22 - species[0] = +4.77244922e-02 - 3.24552782e-05 * T + 7.52889777e-09 * T2 - - 5.80863088e-13 * T3; - } - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: O2 - species[1] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 2: N2 - species[2] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 1: O2 - species[1] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 2: N2 - species[2] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/dodecane_lu/mechanism.H b/Support/Mechanism/Models/dodecane_lu/mechanism.H index 090634493..6e4ecc5ec 100644 --- a/Support/Mechanism/Models/dodecane_lu/mechanism.H +++ b/Support/Mechanism/Models/dodecane_lu/mechanism.H @@ -3705,29 +3705,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[53]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 53; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -3735,583 +3716,370 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // species with midpoint at T=1391 kelvin if (T < 1391) { // species 0: NC12H26 - result += y[0] * - (-2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + - 3.07441268e-08 * T3 - 4.03602230e-12 * T4) * - 0.0058706117177410; + species[0] = +1.47237711e-01 - 1.88794054e-04 * T + 9.22323804e-08 * T2 - + 1.61440892e-11 * T3; // species 47: C12H24 - result += y[47] * - (-2.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + - 3.30174473e-08 * T3 - 4.62398190e-12 * T4) * - 0.0059409234571422; + species[47] = +1.43992360e-01 - 1.92276803e-04 * T + 9.90523419e-08 * T2 - + 1.84959276e-11 * T3; } else { // species 0: NC12H26 - result += y[0] * - (+3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + - 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * - 0.0058706117177410; + species[0] = +5.63550048e-02 - 3.82986400e-05 * T + 8.88074586e-09 * T2 - + 6.84976600e-13 * T3; // species 47: C12H24 - result += y[47] * - (+3.74002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + - 2.75949863e-09 * T3 - 1.59562499e-13 * T4) * - 0.0059409234571422; + species[47] = +5.26230753e-02 - 3.57248638e-05 * T + 8.27849589e-09 * T2 - + 6.38249996e-13 * T3; } // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H - result += y[1] * - (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + - 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * - 0.9920634920634921; + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; // species 2: O - result += y[2] * - (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * - 0.0625039064941559; + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; // species 3: OH - result += y[3] * - (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * - 0.0587993179279120; + species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; // species 4: HO2 - result += y[4] * - (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * - 0.0302975216627280; + species[4] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; // species 5: H2 - result += y[5] * - (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + - 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * - 0.4960317460317460; + species[5] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; // species 6: H2O - result += y[6] * - (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * - 0.0555092978073827; + species[6] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; // species 7: H2O2 - result += y[7] * - (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * - 0.0293996589639560; + species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; // species 8: O2 - result += y[8] * - (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * - 0.0312519532470779; + species[8] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; // species 9: CH2 - result += y[9] * - (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * - 0.0712910814857061; + species[9] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; // species 10: CH2* - result += y[10] * - (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * - 0.0712910814857061; + species[10] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; // species 11: CH3 - result += y[11] * - (+3.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - - 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * - 0.0665114732291320; + species[11] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; // species 12: CH4 - result += y[12] * - (+5.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - - 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * - 0.0623324814560868; + species[12] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; // species 13: HCO - result += y[13] * - (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * - 0.0344613688055690; + species[13] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; // species 14: CH2O - result += y[14] * - (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * - 0.0333044694598015; + species[14] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; // species 15: CH3O - result += y[15] * - (+3.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - - 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * - 0.0322227234645872; + species[15] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + + 7.46353680e-11 * T3; // species 16: CO - result += y[16] * - (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + - 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * - 0.0357015351660121; + species[16] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; // species 17: CO2 - result += y[17] * - (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + - 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * - 0.0227226249176305; + species[17] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; // species 18: C2H2 - result += y[18] * - (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + - 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * - 0.0384054074813734; + species[18] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; // species 19: C2H3 - result += y[19] * - (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * - 0.0369740442209569; + species[19] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; // species 20: C2H4 - result += y[20] * - (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * - 0.0356455407428531; + species[20] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; // species 21: C2H5 - result += y[21] * - (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * - 0.0344091941366733; + species[21] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; // species 22: C2H6 - result += y[22] * - (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * - 0.0332557366145660; + species[22] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; // species 23: CH2CHO - result += y[23] * - (+3.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - - 7.15858310e-09 * T3 + 2.86738510e-12 * T4) * - 0.0232315019165989; + species[23] = +1.07385740e-02 + 3.78298500e-06 * T - 2.14757493e-08 * T2 + + 1.14695404e-11 * T3; // species 24: aC3H5 - result += y[24] * - (+1.36318350e+00 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - - 3.33555550e-08 * T3 + 1.58465710e-11 * T4) * - 0.0243468945535997; + species[24] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + + 6.33862840e-11 * T3; // species 25: C3H6 - result += y[25] * - (+1.49330700e+00 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - - 1.66891200e-08 * T3 + 7.15814600e-12 * T4) * - 0.0237636938285687; + species[25] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + + 2.86325840e-11 * T3; // species 26: nC3H7 - result += y[26] * - (+1.04911730e+00 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - - 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * - 0.0232077792476038; + species[26] = +2.60089730e-02 + 4.70850320e-06 * T - 5.87853960e-08 * T2 + + 3.74880828e-11 * T3; // species 27: C2H3CHO - result += y[27] * - (+1.27134980e+00 + 2.62310540e-02 * T - 9.29123050e-06 * T2 - - 4.78372720e-09 * T3 + 3.34805430e-12 * T4) * - 0.0178367579908676; + species[27] = +2.62310540e-02 - 1.85824610e-05 * T - 1.43511816e-08 * T2 + + 1.33922172e-11 * T3; // species 28: C4H7 - result += y[28] * - (+7.44494320e-01 + 3.96788570e-02 * T - 2.28980860e-05 * T2 + - 2.13529730e-09 * T3 + 2.30963750e-12 * T4) * - 0.0181488203266788; + species[28] = +3.96788570e-02 - 4.57961720e-05 * T + 6.40589190e-09 * T2 + + 9.23855000e-12 * T3; // species 29: C4H81 - result += y[29] * - (+1.18113800e+00 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - - 2.46548880e-08 * T3 + 1.11101930e-11 * T4) * - 0.0178227703714265; + species[29] = +3.08533800e-02 + 1.01730494e-05 * T - 7.39646640e-08 * T2 + + 4.44407720e-11 * T3; // species 30: pC4H9 - result += y[30] * - (+1.20870420e+00 + 3.82974970e-02 * T - 7.26605090e-06 * T2 - - 1.54285470e-08 * T3 + 8.68594350e-12 * T4) * - 0.0175082288675678; + species[30] = +3.82974970e-02 - 1.45321018e-05 * T - 4.62856410e-08 * T2 + + 3.47437740e-11 * T3; // species 31: C5H9 - result += y[31] * - (-2.41901110e+00 + 4.04303890e-02 * T + 6.78023390e-06 * T2 - - 3.37247420e-08 * T3 + 1.51167130e-11 * T4) * - 0.0144661275623128; + species[31] = +4.04303890e-02 + 1.35604678e-05 * T - 1.01174226e-07 * T2 + + 6.04668520e-11 * T3; // species 48: C12H25O2 - result += y[48] * - (+5.31404000e+00 + 8.93873000e-02 * T + 1.45351000e-05 * T2 - - 7.49250000e-08 * T3 + 3.35325000e-11 * T4) * - 0.0049669696518154; + species[48] = +8.93873000e-02 + 2.90702000e-05 * T - 2.24775000e-07 * T2 + + 1.34130000e-10 * T3; // species 49: C12OOH - result += y[49] * - (+5.15231000e+00 + 9.97913000e-02 * T - 1.80635000e-05 * T2 - - 4.18435000e-08 * T3 + 2.22786000e-11 * T4) * - 0.0049669696518154; + species[49] = +9.97913000e-02 - 3.61270000e-05 * T - 1.25530500e-07 * T2 + + 8.91144000e-11 * T3; // species 50: O2C12H24OOH - result += y[50] * - (+4.81972000e-01 + 1.45020000e-01 * T - 9.99308000e-05 * T2 + - 2.60422000e-08 * T3 + 1.19358000e-12 * T4) * - 0.0042858122471371; + species[50] = +1.45020000e-01 - 1.99861600e-04 * T + 7.81266000e-08 * T2 + + 4.77432000e-12 * T3; // species 51: OC12H23OOH - result += y[51] * - (+8.80733000e+00 + 6.50623000e-02 * T + 6.95058000e-05 * T2 - - 1.26905000e-07 * T3 + 5.10991000e-11 * T4) * - 0.0046227596950828; - // species 52: N2 - result += y[52] * - (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * - 0.0356964374955379; + species[51] = +6.50623000e-02 + 1.39011600e-04 * T - 3.80715000e-07 * T2 + + 2.04396400e-10 * T3; + // species 52: N2 + species[52] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; } else { // species 1: H - result += y[1] * - (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * - 0.9920634920634921; + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; // species 2: O - result += y[2] * - (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * - 0.0625039064941559; + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; // species 3: OH - result += y[3] * - (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + - 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * - 0.0587993179279120; + species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; // species 4: HO2 - result += y[4] * - (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + - 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * - 0.0302975216627280; + species[4] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; // species 5: H2 - result += y[5] * - (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * - 0.4960317460317460; + species[5] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; // species 6: H2O - result += y[6] * - (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * - 0.0555092978073827; + species[6] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; // species 7: H2O2 - result += y[7] * - (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + - 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * - 0.0293996589639560; + species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; // species 8: O2 - result += y[8] * - (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + - 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * - 0.0312519532470779; + species[8] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; // species 9: CH2 - result += y[9] * - (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + - 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * - 0.0712910814857061; + species[9] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; // species 10: CH2* - result += y[10] * - (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + - 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * - 0.0712910814857061; + species[10] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; // species 11: CH3 - result += y[11] * - (+2.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + - 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * - 0.0665114732291320; + species[11] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; // species 12: CH4 - result += y[12] * - (+7.48514950e-02 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + - 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * - 0.0623324814560868; + species[12] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; // species 13: HCO - result += y[13] * - (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + - 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * - 0.0344613688055690; + species[13] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; // species 14: CH2O - result += y[14] * - (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + - 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * - 0.0333044694598015; + species[14] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; // species 15: CH3O - result += y[15] * - (+4.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + - 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * - 0.0322227234645872; + species[15] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - + 1.05414839e-13 * T3; // species 16: CO - result += y[16] * - (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + - 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * - 0.0357015351660121; + species[16] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; // species 17: CO2 - result += y[17] * - (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + - 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * - 0.0227226249176305; + species[17] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; // species 18: C2H2 - result += y[18] * - (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + - 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * - 0.0384054074813734; + species[18] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; // species 19: C2H3 - result += y[19] * - (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + - 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * - 0.0369740442209569; + species[19] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; // species 20: C2H4 - result += y[20] * - (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + - 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * - 0.0356455407428531; + species[20] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; // species 21: C2H5 - result += y[21] * - (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + - 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * - 0.0344091941366733; + species[21] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; // species 22: C2H6 - result += y[22] * - (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + - 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * - 0.0332557366145660; + species[22] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; // species 23: CH2CHO - result += y[23] * - (+5.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + - 4.07030410e-10 * T3 - 2.17601710e-14 * T4) * - 0.0232315019165989; + species[23] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - + 8.70406840e-14 * T3; // species 24: aC3H5 - result += y[24] * - (+6.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + - 1.10808010e-09 * T3 - 9.03638870e-14 * T4) * - 0.0243468945535997; + species[24] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - + 3.61455548e-13 * T3; // species 25: C3H6 - result += y[25] * - (+6.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + - 7.21202200e-10 * T3 - 3.76620400e-14 * T4) * - 0.0237636938285687; + species[25] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - + 1.50648160e-13 * T3; // species 26: nC3H7 - result += y[26] * - (+7.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + - 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * - 0.0232077792476038; + species[26] = +1.60314850e-02 - 1.05440476e-05 * T + 2.27665056e-09 * T2 - + 1.55450876e-13 * T3; // species 27: C2H3CHO - result += y[27] * - (+5.81118680e+00 + 1.71142560e-02 * T - 7.48341610e-06 * T2 + - 1.42522490e-09 * T3 - 9.17468410e-14 * T4) * - 0.0178367579908676; + species[27] = +1.71142560e-02 - 1.49668322e-05 * T + 4.27567470e-09 * T2 - + 3.66987364e-13 * T3; // species 28: C4H7 - result += y[28] * - (+7.01348350e+00 + 2.26345580e-02 * T - 9.25454700e-06 * T2 + - 1.68079270e-09 * T3 - 1.04086170e-13 * T4) * - 0.0181488203266788; + species[28] = +2.26345580e-02 - 1.85090940e-05 * T + 5.04237810e-09 * T2 - + 4.16344680e-13 * T3; // species 29: C4H81 - result += y[29] * - (+2.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + - 3.30896620e-09 * T3 - 2.53610450e-13 * T4) * - 0.0178227703714265; + species[29] = +3.43505070e-02 - 3.17663940e-05 * T + 9.92689860e-09 * T2 - + 1.01444180e-12 * T3; // species 30: pC4H9 - result += y[30] * - (+8.68223950e+00 + 2.36910710e-02 * T - 7.59488650e-06 * T2 + - 6.64271360e-10 * T3 + 5.48451360e-14 * T4) * - 0.0175082288675678; + species[30] = +2.36910710e-02 - 1.51897730e-05 * T + 1.99281408e-09 * T2 + + 2.19380544e-13 * T3; // species 31: C5H9 - result += y[31] * - (+1.01386400e+01 + 2.27141380e-02 * T - 7.79104630e-06 * T2 + - 1.18765220e-09 * T3 - 6.59324480e-14 * T4) * - 0.0144661275623128; + species[31] = +2.27141380e-02 - 1.55820926e-05 * T + 3.56295660e-09 * T2 - + 2.63729792e-13 * T3; // species 48: C12H25O2 - result += y[48] * - (+2.84782000e+01 + 5.37539000e-02 * T - 1.68186000e-05 * T2 + - 2.51367000e-09 * T3 - 1.47208000e-13 * T4) * - 0.0049669696518154; + species[48] = +5.37539000e-02 - 3.36372000e-05 * T + 7.54101000e-09 * T2 - + 5.88832000e-13 * T3; // species 49: C12OOH - result += y[49] * - (+2.92019000e+01 + 5.15917000e-02 * T - 1.57327000e-05 * T2 + - 2.30306000e-09 * T3 - 1.32640000e-13 * T4) * - 0.0049669696518154; + species[49] = +5.15917000e-02 - 3.14654000e-05 * T + 6.90918000e-09 * T2 - + 5.30560000e-13 * T3; // species 50: O2C12H24OOH - result += y[50] * - (+3.50907000e+01 + 5.10590000e-02 * T - 1.54345000e-05 * T2 + - 2.24627000e-09 * T3 - 1.28901000e-13 * T4) * - 0.0042858122471371; + species[50] = +5.10590000e-02 - 3.08690000e-05 * T + 6.73881000e-09 * T2 - + 5.15604000e-13 * T3; // species 51: OC12H23OOH - result += y[51] * - (+2.36731000e+01 + 6.16392000e-02 * T - 2.09836000e-05 * T2 + - 3.33166000e-09 * T3 - 2.03590000e-13 * T4) * - 0.0046227596950828; + species[51] = +6.16392000e-02 - 4.19672000e-05 * T + 9.99498000e-09 * T2 - + 8.14360000e-13 * T3; // species 52: N2 - result += y[52] * - (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + - 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[52] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 32: C5H10 - result += y[32] * - (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + - 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * - 0.0142582162971412; + species[32] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - + 7.18439156e-12 * T3; // species 34: C6H12 - result += y[34] * - (-1.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + - 1.56967343e-08 * T3 - 2.21296175e-12 * T4) * - 0.0118818469142844; + species[34] = +6.98655426e-02 - 9.18816044e-05 * T + 4.70902029e-08 * T2 - + 8.85184700e-12 * T3; // species 36: C7H14 - result += y[36] * - (-1.67720549e+00 + 8.24611601e-02 * T - 5.46504108e-05 * T2 + - 1.87862303e-08 * T3 - 2.65737983e-12 * T4) * - 0.0101844402122437; + species[36] = +8.24611601e-02 - 1.09300822e-04 * T + 5.63586909e-08 * T2 - + 1.06295193e-11 * T3; // species 38: C8H16 - result += y[38] * - (-1.89226915e+00 + 9.46066357e-02 * T - 6.27385521e-05 * T2 + - 2.15158309e-08 * T3 - 3.02718683e-12 * T4) * - 0.0089113851857133; + species[38] = +9.46066357e-02 - 1.25477104e-04 * T + 6.45474927e-08 * T2 - + 1.21087473e-11 * T3; // species 40: C9H18 - result += y[40] * - (-2.16108263e+00 + 1.06958297e-01 * T - 7.10973244e-05 * T2 + - 2.43971077e-08 * T3 - 3.42771547e-12 * T4) * - 0.0079212312761896; + species[40] = +1.06958297e-01 - 1.42194649e-04 * T + 7.31913231e-08 * T2 - + 1.37108619e-11 * T3; // species 42: C10H20 - result += y[42] * - (-2.42901688e+00 + 1.19305598e-01 * T - 7.94489025e-05 * T2 + - 2.72736596e-08 * T3 - 3.82718373e-12 * T4) * - 0.0071291081485706; + species[42] = +1.19305598e-01 - 1.58897805e-04 * T + 8.18209788e-08 * T2 - + 1.53087349e-11 * T3; } else { // species 32: C5H10 - result += y[32] * - (+1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + - 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * - 0.0142582162971412; + species[32] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - + 2.73754056e-13 * T3; // species 34: C6H12 - result += y[34] * - (+1.78337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + - 1.40819768e-09 * T3 - 8.15124244e-14 * T4) * - 0.0118818469142844; + species[34] = +2.67377658e-02 - 1.82007355e-05 * T + 4.22459304e-09 * T2 - + 3.26049698e-13 * T3; // species 36: C7H14 - result += y[36] * - (+2.10898039e+01 + 3.10607878e-02 * T - 1.05644793e-05 * T2 + - 1.63405780e-09 * T3 - 9.45598219e-14 * T4) * - 0.0101844402122437; + species[36] = +3.10607878e-02 - 2.11289586e-05 * T + 4.90217340e-09 * T2 - + 3.78239288e-13 * T3; // species 38: C8H16 - result += y[38] * - (+2.43540125e+01 + 3.53666462e-02 * T - 1.20208388e-05 * T2 + - 1.85855053e-09 * T3 - 1.07522262e-13 * T4) * - 0.0089113851857133; + species[38] = +3.53666462e-02 - 2.40416776e-05 * T + 5.57565159e-09 * T2 - + 4.30089048e-13 * T3; // species 40: C9H18 - result += y[40] * - (+2.76142176e+01 + 3.96825287e-02 * T - 1.34819446e-05 * T2 + - 2.08390452e-09 * T3 - 1.20539294e-13 * T4) * - 0.0079212312761896; + species[40] = +3.96825287e-02 - 2.69638892e-05 * T + 6.25171356e-09 * T2 - + 4.82157176e-13 * T3; // species 42: C10H20 - result += y[42] * - (+3.08753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + - 2.30917678e-09 * T3 - 1.33551477e-13 * T4) * - 0.0071291081485706; + species[42] = +4.39971526e-02 - 2.98851060e-05 * T + 6.92753034e-09 * T2 - + 5.34205908e-13 * T3; } // species with midpoint at T=1390 kelvin if (T < 1390) { // species 33: PXC5H11 - result += y[33] * - (+5.24384081e-02 + 5.60796958e-02 * T - 3.31545803e-05 * T2 + - 9.77533781e-09 * T3 - 1.14009660e-12 * T4) * - 0.0140561966743039; + species[33] = +5.60796958e-02 - 6.63091606e-05 * T + 2.93260134e-08 * T2 - + 4.56038640e-12 * T3; // species 35: PXC6H13 - result += y[35] * - (-2.04871465e-01 + 6.83801272e-02 * T - 4.14447912e-05 * T2 + - 1.26155802e-08 * T3 - 1.53120058e-12 * T4) * - 0.0117412234354820; + species[35] = +6.83801272e-02 - 8.28895824e-05 * T + 3.78467406e-08 * T2 - + 6.12480232e-12 * T3; // species 37: PXC7H15 - result += y[37] * - (-4.99570406e-01 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + - 1.56549308e-08 * T3 - 1.96616227e-12 * T4) * - 0.0100809500287307; + species[37] = +8.08826467e-02 - 1.00106551e-04 * T + 4.69647924e-08 * T2 - + 7.86464908e-12 * T3; // species 39: PXC8H17 - result += y[39] * - (-7.72759438e-01 + 9.32549705e-02 * T - 5.84447245e-05 * T2 + - 1.85570214e-08 * T3 - 2.37127483e-12 * T4) * - 0.0088320497421041; + species[39] = +9.32549705e-02 - 1.16889449e-04 * T + 5.56710642e-08 * T2 - + 9.48509932e-12 * T3; // species 41: PXC9H19 - result += y[41] * - (-1.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + - 2.14486166e-08 * T3 - 2.77404275e-12 * T4) * - 0.0078584844126962; + species[41] = +1.05617283e-01 - 1.33639994e-04 * T + 6.43458498e-08 * T2 - + 1.10961710e-11 * T3; // species 43: PXC10H21 - result += y[43] * - (-1.31358348e+00 + 1.17972813e-01 * T - 7.51843079e-05 * T2 + - 2.43331106e-08 * T3 - 3.17522852e-12 * T4) * - 0.0070782428969833; + species[43] = +1.17972813e-01 - 1.50368616e-04 * T + 7.29993318e-08 * T2 - + 1.27009141e-11 * T3; // species 44: PXC12H25 - result += y[44] * - (-1.85028741e+00 + 1.42670708e-01 * T - 9.18916555e-05 * T2 + - 3.00883392e-08 * T3 - 3.97454300e-12 * T4) * - 0.0059055583114828; + species[44] = +1.42670708e-01 - 1.83783311e-04 * T + 9.02650176e-08 * T2 - + 1.58981720e-11 * T3; } else { // species 33: PXC5H11 - result += y[33] * - (+1.52977446e+01 + 2.39735310e-02 * T - 8.18392948e-06 * T2 + - 1.26883076e-09 * T3 - 7.35409055e-14 * T4) * - 0.0140561966743039; + species[33] = +2.39735310e-02 - 1.63678590e-05 * T + 3.80649228e-09 * T2 - + 2.94163622e-13 * T3; // species 35: PXC6H13 - result += y[35] * - (+1.85385470e+01 + 2.83107962e-02 * T - 9.65307246e-06 * T2 + - 1.49547585e-09 * T3 - 8.66336064e-14 * T4) * - 0.0117412234354820; + species[35] = +2.83107962e-02 - 1.93061449e-05 * T + 4.48642755e-09 * T2 - + 3.46534426e-13 * T3; // species 37: PXC7H15 - result += y[37] * - (+2.17940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + - 1.72067148e-09 * T3 - 9.96366999e-14 * T4) * - 0.0100809500287307; + species[37] = +3.26280243e-02 - 2.22276488e-05 * T + 5.16201444e-09 * T2 - + 3.98546800e-13 * T3; // species 39: PXC8H17 - result += y[39] * - (+2.50510356e+01 + 3.69480162e-02 * T - 1.25765264e-05 * T2 + - 1.94628409e-09 * T3 - 1.12668898e-13 * T4) * - 0.0088320497421041; + species[39] = +3.69480162e-02 - 2.51530528e-05 * T + 5.83885227e-09 * T2 - + 4.50675592e-13 * T3; // species 41: PXC9H19 - result += y[41] * - (+2.83097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + - 2.17174871e-09 * T3 - 1.25692307e-13 * T4) * - 0.0078584844126962; + species[41] = +4.12657344e-02 - 2.80766578e-05 * T + 6.51524613e-09 * T2 - + 5.02769228e-13 * T3; // species 43: PXC10H21 - result += y[43] * - (+3.15697160e+01 + 4.55818403e-02 * T - 1.54994965e-05 * T2 + - 2.39710933e-09 * T3 - 1.38709559e-13 * T4) * - 0.0070782428969833; + species[43] = +4.55818403e-02 - 3.09989930e-05 * T + 7.19132799e-09 * T2 - + 5.54838236e-13 * T3; // species 44: PXC12H25 - result += y[44] * - (+3.80921885e+01 + 5.42107848e-02 * T - 1.84205517e-05 * T2 + - 2.84762173e-09 * T3 - 1.64731748e-13 * T4) * - 0.0059055583114828; + species[44] = +5.42107848e-02 - 3.68411034e-05 * T + 8.54286519e-09 * T2 - + 6.58926992e-13 * T3; } // species with midpoint at T=1385 kelvin if (T < 1385) { // species 45: SXC12H25 - result += y[45] * - (-1.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + - 2.36421562e-08 * T3 - 2.47435932e-12 * T4) * - 0.0059055583114828; + species[45] = +1.37355348e-01 - 1.64815232e-04 * T + 7.09264686e-08 * T2 - + 9.89743728e-12 * T3; // species 46: S3XC12H25 - result += y[46] * - (-1.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + - 2.36421562e-08 * T3 - 2.47435932e-12 * T4) * - 0.0059055583114828; + species[46] = +1.37355348e-01 - 1.64815232e-04 * T + 7.09264686e-08 * T2 - + 9.89743728e-12 * T3; } else { // species 45: SXC12H25 - result += y[45] * - (+3.79688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + - 2.80774503e-09 * T3 - 1.62108420e-13 * T4) * - 0.0059055583114828; + species[45] = +5.38719464e-02 - 3.64342526e-05 * T + 8.42323509e-09 * T2 - + 6.48433680e-13 * T3; // species 46: S3XC12H25 - result += y[46] * - (+3.79688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + - 2.80774503e-09 * T3 - 1.62108420e-13 * T4) * - 0.0059055583114828; + species[46] = +5.38719464e-02 - 3.64342526e-05 * T + 8.42323509e-09 * T2 - + 6.48433680e-13 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[53]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[53]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 53; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -4320,23 +4088,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1391) { // species 0: NC12H26 result += y[0] * - (-3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + (-2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + 3.07441268e-08 * T3 - 4.03602230e-12 * T4) * 0.0058706117177410; // species 47: C12H24 result += y[47] * - (-3.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + + (-2.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + 3.30174473e-08 * T3 - 4.62398190e-12 * T4) * 0.0059409234571422; } else { // species 0: NC12H26 result += y[0] * - (+3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + (+3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * 0.0058706117177410; // species 47: C12H24 result += y[47] * - (+3.64002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + + (+3.74002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + 2.75949863e-09 * T3 - 1.59562499e-13 * T4) * 0.0059409234571422; } @@ -4345,363 +4113,363 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 1: H result += y[1] * - (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * 0.9920634920634921; // species 2: O result += y[2] * - (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * 0.0625039064941559; // species 3: OH result += y[3] * - (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * 0.0587993179279120; // species 4: HO2 result += y[4] * - (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * 0.0302975216627280; // species 5: H2 result += y[5] * - (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * 0.4960317460317460; // species 6: H2O result += y[6] * - (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * 0.0555092978073827; // species 7: H2O2 result += y[7] * - (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * 0.0293996589639560; // species 8: O2 result += y[8] * - (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * 0.0312519532470779; // species 9: CH2 result += y[9] * - (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * 0.0712910814857061; // species 10: CH2* result += y[10] * - (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * 0.0712910814857061; // species 11: CH3 result += y[11] * - (+2.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - + (+3.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * 0.0665114732291320; // species 12: CH4 result += y[12] * - (+4.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - + (+5.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * 0.0623324814560868; // species 13: HCO result += y[13] * - (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * 0.0344613688055690; // species 14: CH2O result += y[14] * - (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * 0.0333044694598015; // species 15: CH3O result += y[15] * - (+2.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - + (+3.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * 0.0322227234645872; // species 16: CO result += y[16] * - (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * 0.0357015351660121; // species 17: CO2 result += y[17] * - (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * 0.0227226249176305; // species 18: C2H2 result += y[18] * - (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * 0.0384054074813734; // species 19: C2H3 result += y[19] * - (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * 0.0369740442209569; // species 20: C2H4 result += y[20] * - (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * 0.0356455407428531; // species 21: C2H5 result += y[21] * - (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * 0.0344091941366733; // species 22: C2H6 result += y[22] * - (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * 0.0332557366145660; // species 23: CH2CHO result += y[23] * - (+2.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - + (+3.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - 7.15858310e-09 * T3 + 2.86738510e-12 * T4) * 0.0232315019165989; // species 24: aC3H5 result += y[24] * - (+3.63183500e-01 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - + (+1.36318350e+00 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - 3.33555550e-08 * T3 + 1.58465710e-11 * T4) * 0.0243468945535997; // species 25: C3H6 result += y[25] * - (+4.93307000e-01 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - + (+1.49330700e+00 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - 1.66891200e-08 * T3 + 7.15814600e-12 * T4) * 0.0237636938285687; // species 26: nC3H7 result += y[26] * - (+4.91173000e-02 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - + (+1.04911730e+00 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * 0.0232077792476038; // species 27: C2H3CHO result += y[27] * - (+2.71349800e-01 + 2.62310540e-02 * T - 9.29123050e-06 * T2 - + (+1.27134980e+00 + 2.62310540e-02 * T - 9.29123050e-06 * T2 - 4.78372720e-09 * T3 + 3.34805430e-12 * T4) * 0.0178367579908676; // species 28: C4H7 result += y[28] * - (-2.55505680e-01 + 3.96788570e-02 * T - 2.28980860e-05 * T2 + + (+7.44494320e-01 + 3.96788570e-02 * T - 2.28980860e-05 * T2 + 2.13529730e-09 * T3 + 2.30963750e-12 * T4) * 0.0181488203266788; // species 29: C4H81 result += y[29] * - (+1.81138000e-01 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - + (+1.18113800e+00 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - 2.46548880e-08 * T3 + 1.11101930e-11 * T4) * 0.0178227703714265; // species 30: pC4H9 result += y[30] * - (+2.08704200e-01 + 3.82974970e-02 * T - 7.26605090e-06 * T2 - + (+1.20870420e+00 + 3.82974970e-02 * T - 7.26605090e-06 * T2 - 1.54285470e-08 * T3 + 8.68594350e-12 * T4) * 0.0175082288675678; // species 31: C5H9 result += y[31] * - (-3.41901110e+00 + 4.04303890e-02 * T + 6.78023390e-06 * T2 - + (-2.41901110e+00 + 4.04303890e-02 * T + 6.78023390e-06 * T2 - 3.37247420e-08 * T3 + 1.51167130e-11 * T4) * 0.0144661275623128; // species 48: C12H25O2 result += y[48] * - (+4.31404000e+00 + 8.93873000e-02 * T + 1.45351000e-05 * T2 - + (+5.31404000e+00 + 8.93873000e-02 * T + 1.45351000e-05 * T2 - 7.49250000e-08 * T3 + 3.35325000e-11 * T4) * 0.0049669696518154; // species 49: C12OOH result += y[49] * - (+4.15231000e+00 + 9.97913000e-02 * T - 1.80635000e-05 * T2 - + (+5.15231000e+00 + 9.97913000e-02 * T - 1.80635000e-05 * T2 - 4.18435000e-08 * T3 + 2.22786000e-11 * T4) * 0.0049669696518154; // species 50: O2C12H24OOH result += y[50] * - (-5.18028000e-01 + 1.45020000e-01 * T - 9.99308000e-05 * T2 + + (+4.81972000e-01 + 1.45020000e-01 * T - 9.99308000e-05 * T2 + 2.60422000e-08 * T3 + 1.19358000e-12 * T4) * 0.0042858122471371; // species 51: OC12H23OOH result += y[51] * - (+7.80733000e+00 + 6.50623000e-02 * T + 6.95058000e-05 * T2 - + (+8.80733000e+00 + 6.50623000e-02 * T + 6.95058000e-05 * T2 - 1.26905000e-07 * T3 + 5.10991000e-11 * T4) * 0.0046227596950828; // species 52: N2 result += y[52] * - (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * 0.0356964374955379; } else { // species 1: H result += y[1] * - (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * 0.9920634920634921; // species 2: O result += y[2] * - (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * 0.0625039064941559; // species 3: OH result += y[3] * - (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * 0.0587993179279120; // species 4: HO2 result += y[4] * - (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * 0.0302975216627280; // species 5: H2 result += y[5] * - (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * 0.4960317460317460; // species 6: H2O result += y[6] * - (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * 0.0555092978073827; // species 7: H2O2 result += y[7] * - (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * 0.0293996589639560; // species 8: O2 result += y[8] * - (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * 0.0312519532470779; // species 9: CH2 result += y[9] * - (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * 0.0712910814857061; // species 10: CH2* result += y[10] * - (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * 0.0712910814857061; // species 11: CH3 result += y[11] * - (+1.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + + (+2.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * 0.0665114732291320; // species 12: CH4 result += y[12] * - (-9.25148505e-01 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + + (+7.48514950e-02 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * 0.0623324814560868; // species 13: HCO result += y[13] * - (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * 0.0344613688055690; // species 14: CH2O result += y[14] * - (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * 0.0333044694598015; // species 15: CH3O result += y[15] * - (+3.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + + (+4.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * 0.0322227234645872; // species 16: CO result += y[16] * - (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * 0.0357015351660121; // species 17: CO2 result += y[17] * - (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * 0.0227226249176305; // species 18: C2H2 result += y[18] * - (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * 0.0384054074813734; // species 19: C2H3 result += y[19] * - (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * 0.0369740442209569; // species 20: C2H4 result += y[20] * - (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * 0.0356455407428531; // species 21: C2H5 result += y[21] * - (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * 0.0344091941366733; // species 22: C2H6 result += y[22] * - (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * 0.0332557366145660; // species 23: CH2CHO result += y[23] * - (+4.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + + (+5.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + 4.07030410e-10 * T3 - 2.17601710e-14 * T4) * 0.0232315019165989; // species 24: aC3H5 result += y[24] * - (+5.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + + (+6.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + 1.10808010e-09 * T3 - 9.03638870e-14 * T4) * 0.0243468945535997; // species 25: C3H6 result += y[25] * - (+5.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + + (+6.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + 7.21202200e-10 * T3 - 3.76620400e-14 * T4) * 0.0237636938285687; // species 26: nC3H7 result += y[26] * - (+6.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + + (+7.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * 0.0232077792476038; // species 27: C2H3CHO result += y[27] * - (+4.81118680e+00 + 1.71142560e-02 * T - 7.48341610e-06 * T2 + + (+5.81118680e+00 + 1.71142560e-02 * T - 7.48341610e-06 * T2 + 1.42522490e-09 * T3 - 9.17468410e-14 * T4) * 0.0178367579908676; // species 28: C4H7 result += y[28] * - (+6.01348350e+00 + 2.26345580e-02 * T - 9.25454700e-06 * T2 + + (+7.01348350e+00 + 2.26345580e-02 * T - 9.25454700e-06 * T2 + 1.68079270e-09 * T3 - 1.04086170e-13 * T4) * 0.0181488203266788; // species 29: C4H81 result += y[29] * - (+1.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + + (+2.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + 3.30896620e-09 * T3 - 2.53610450e-13 * T4) * 0.0178227703714265; // species 30: pC4H9 result += y[30] * - (+7.68223950e+00 + 2.36910710e-02 * T - 7.59488650e-06 * T2 + + (+8.68223950e+00 + 2.36910710e-02 * T - 7.59488650e-06 * T2 + 6.64271360e-10 * T3 + 5.48451360e-14 * T4) * 0.0175082288675678; // species 31: C5H9 result += y[31] * - (+9.13864000e+00 + 2.27141380e-02 * T - 7.79104630e-06 * T2 + + (+1.01386400e+01 + 2.27141380e-02 * T - 7.79104630e-06 * T2 + 1.18765220e-09 * T3 - 6.59324480e-14 * T4) * 0.0144661275623128; // species 48: C12H25O2 result += y[48] * - (+2.74782000e+01 + 5.37539000e-02 * T - 1.68186000e-05 * T2 + + (+2.84782000e+01 + 5.37539000e-02 * T - 1.68186000e-05 * T2 + 2.51367000e-09 * T3 - 1.47208000e-13 * T4) * 0.0049669696518154; // species 49: C12OOH result += y[49] * - (+2.82019000e+01 + 5.15917000e-02 * T - 1.57327000e-05 * T2 + + (+2.92019000e+01 + 5.15917000e-02 * T - 1.57327000e-05 * T2 + 2.30306000e-09 * T3 - 1.32640000e-13 * T4) * 0.0049669696518154; // species 50: O2C12H24OOH result += y[50] * - (+3.40907000e+01 + 5.10590000e-02 * T - 1.54345000e-05 * T2 + + (+3.50907000e+01 + 5.10590000e-02 * T - 1.54345000e-05 * T2 + 2.24627000e-09 * T3 - 1.28901000e-13 * T4) * 0.0042858122471371; // species 51: OC12H23OOH result += y[51] * - (+2.26731000e+01 + 6.16392000e-02 * T - 2.09836000e-05 * T2 + + (+2.36731000e+01 + 6.16392000e-02 * T - 2.09836000e-05 * T2 + 3.33166000e-09 * T3 - 2.03590000e-13 * T4) * 0.0046227596950828; // species 52: N2 result += y[52] * - (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; } @@ -4710,63 +4478,63 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1392) { // species 32: C5H10 result += y[32] * - (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * 0.0142582162971412; // species 34: C6H12 result += y[34] * - (-2.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + + (-1.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + 1.56967343e-08 * T3 - 2.21296175e-12 * T4) * 0.0118818469142844; // species 36: C7H14 result += y[36] * - (-2.67720549e+00 + 8.24611601e-02 * T - 5.46504108e-05 * T2 + + (-1.67720549e+00 + 8.24611601e-02 * T - 5.46504108e-05 * T2 + 1.87862303e-08 * T3 - 2.65737983e-12 * T4) * 0.0101844402122437; // species 38: C8H16 result += y[38] * - (-2.89226915e+00 + 9.46066357e-02 * T - 6.27385521e-05 * T2 + + (-1.89226915e+00 + 9.46066357e-02 * T - 6.27385521e-05 * T2 + 2.15158309e-08 * T3 - 3.02718683e-12 * T4) * 0.0089113851857133; // species 40: C9H18 result += y[40] * - (-3.16108263e+00 + 1.06958297e-01 * T - 7.10973244e-05 * T2 + + (-2.16108263e+00 + 1.06958297e-01 * T - 7.10973244e-05 * T2 + 2.43971077e-08 * T3 - 3.42771547e-12 * T4) * 0.0079212312761896; // species 42: C10H20 result += y[42] * - (-3.42901688e+00 + 1.19305598e-01 * T - 7.94489025e-05 * T2 + + (-2.42901688e+00 + 1.19305598e-01 * T - 7.94489025e-05 * T2 + 2.72736596e-08 * T3 - 3.82718373e-12 * T4) * 0.0071291081485706; } else { // species 32: C5H10 result += y[32] * - (+1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + (+1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * 0.0142582162971412; // species 34: C6H12 result += y[34] * - (+1.68337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + + (+1.78337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + 1.40819768e-09 * T3 - 8.15124244e-14 * T4) * 0.0118818469142844; // species 36: C7H14 result += y[36] * - (+2.00898039e+01 + 3.10607878e-02 * T - 1.05644793e-05 * T2 + + (+2.10898039e+01 + 3.10607878e-02 * T - 1.05644793e-05 * T2 + 1.63405780e-09 * T3 - 9.45598219e-14 * T4) * 0.0101844402122437; // species 38: C8H16 result += y[38] * - (+2.33540125e+01 + 3.53666462e-02 * T - 1.20208388e-05 * T2 + + (+2.43540125e+01 + 3.53666462e-02 * T - 1.20208388e-05 * T2 + 1.85855053e-09 * T3 - 1.07522262e-13 * T4) * 0.0089113851857133; // species 40: C9H18 result += y[40] * - (+2.66142176e+01 + 3.96825287e-02 * T - 1.34819446e-05 * T2 + + (+2.76142176e+01 + 3.96825287e-02 * T - 1.34819446e-05 * T2 + 2.08390452e-09 * T3 - 1.20539294e-13 * T4) * 0.0079212312761896; // species 42: C10H20 result += y[42] * - (+2.98753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + + (+3.08753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + 2.30917678e-09 * T3 - 1.33551477e-13 * T4) * 0.0071291081485706; } @@ -4775,73 +4543,73 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1390) { // species 33: PXC5H11 result += y[33] * - (-9.47561592e-01 + 5.60796958e-02 * T - 3.31545803e-05 * T2 + + (+5.24384081e-02 + 5.60796958e-02 * T - 3.31545803e-05 * T2 + 9.77533781e-09 * T3 - 1.14009660e-12 * T4) * 0.0140561966743039; // species 35: PXC6H13 result += y[35] * - (-1.20487147e+00 + 6.83801272e-02 * T - 4.14447912e-05 * T2 + + (-2.04871465e-01 + 6.83801272e-02 * T - 4.14447912e-05 * T2 + 1.26155802e-08 * T3 - 1.53120058e-12 * T4) * 0.0117412234354820; // species 37: PXC7H15 result += y[37] * - (-1.49957041e+00 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + + (-4.99570406e-01 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + 1.56549308e-08 * T3 - 1.96616227e-12 * T4) * 0.0100809500287307; // species 39: PXC8H17 result += y[39] * - (-1.77275944e+00 + 9.32549705e-02 * T - 5.84447245e-05 * T2 + + (-7.72759438e-01 + 9.32549705e-02 * T - 5.84447245e-05 * T2 + 1.85570214e-08 * T3 - 2.37127483e-12 * T4) * 0.0088320497421041; // species 41: PXC9H19 result += y[41] * - (-2.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + + (-1.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + 2.14486166e-08 * T3 - 2.77404275e-12 * T4) * 0.0078584844126962; // species 43: PXC10H21 result += y[43] * - (-2.31358348e+00 + 1.17972813e-01 * T - 7.51843079e-05 * T2 + + (-1.31358348e+00 + 1.17972813e-01 * T - 7.51843079e-05 * T2 + 2.43331106e-08 * T3 - 3.17522852e-12 * T4) * 0.0070782428969833; // species 44: PXC12H25 result += y[44] * - (-2.85028741e+00 + 1.42670708e-01 * T - 9.18916555e-05 * T2 + + (-1.85028741e+00 + 1.42670708e-01 * T - 9.18916555e-05 * T2 + 3.00883392e-08 * T3 - 3.97454300e-12 * T4) * 0.0059055583114828; } else { // species 33: PXC5H11 result += y[33] * - (+1.42977446e+01 + 2.39735310e-02 * T - 8.18392948e-06 * T2 + + (+1.52977446e+01 + 2.39735310e-02 * T - 8.18392948e-06 * T2 + 1.26883076e-09 * T3 - 7.35409055e-14 * T4) * 0.0140561966743039; // species 35: PXC6H13 result += y[35] * - (+1.75385470e+01 + 2.83107962e-02 * T - 9.65307246e-06 * T2 + + (+1.85385470e+01 + 2.83107962e-02 * T - 9.65307246e-06 * T2 + 1.49547585e-09 * T3 - 8.66336064e-14 * T4) * 0.0117412234354820; // species 37: PXC7H15 result += y[37] * - (+2.07940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + + (+2.17940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + 1.72067148e-09 * T3 - 9.96366999e-14 * T4) * 0.0100809500287307; // species 39: PXC8H17 result += y[39] * - (+2.40510356e+01 + 3.69480162e-02 * T - 1.25765264e-05 * T2 + + (+2.50510356e+01 + 3.69480162e-02 * T - 1.25765264e-05 * T2 + 1.94628409e-09 * T3 - 1.12668898e-13 * T4) * 0.0088320497421041; // species 41: PXC9H19 result += y[41] * - (+2.73097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + + (+2.83097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + 2.17174871e-09 * T3 - 1.25692307e-13 * T4) * 0.0078584844126962; // species 43: PXC10H21 result += y[43] * - (+3.05697160e+01 + 4.55818403e-02 * T - 1.54994965e-05 * T2 + + (+3.15697160e+01 + 4.55818403e-02 * T - 1.54994965e-05 * T2 + 2.39710933e-09 * T3 - 1.38709559e-13 * T4) * 0.0070782428969833; // species 44: PXC12H25 result += y[44] * - (+3.70921885e+01 + 5.42107848e-02 * T - 1.84205517e-05 * T2 + + (+3.80921885e+01 + 5.42107848e-02 * T - 1.84205517e-05 * T2 + 2.84762173e-09 * T3 - 1.64731748e-13 * T4) * 0.0059055583114828; } @@ -4850,743 +4618,634 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1385) { // species 45: SXC12H25 result += y[45] * - (-2.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + + (-1.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + 2.36421562e-08 * T3 - 2.47435932e-12 * T4) * 0.0059055583114828; // species 46: S3XC12H25 result += y[46] * - (-2.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + + (-1.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + 2.36421562e-08 * T3 - 2.47435932e-12 * T4) * 0.0059055583114828; } else { // species 45: SXC12H25 result += y[45] * - (+3.69688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + + (+3.79688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + 2.80774503e-09 * T3 - 1.62108420e-13 * T4) * 0.0059055583114828; // species 46: S3XC12H25 result += y[46] * - (+3.69688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + + (+3.79688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + 2.80774503e-09 * T3 - 1.62108420e-13 * T4) * 0.0059055583114828; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[53]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[53]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 53; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1391 kelvin if (T < 1391) { // species 0: NC12H26 - result += - y[0] * - (-2.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + - 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - 4.00654253e+04 * invT) * - 0.0058706117177410; + result += y[0] * + (-3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + 3.07441268e-08 * T3 - 4.03602230e-12 * T4) * + 0.0058706117177410; // species 47: C12H24 - result += - y[47] * - (-2.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + - 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - 2.46345299e+04 * invT) * - 0.0059409234571422; + result += y[47] * + (-3.96342681e+00 + 1.43992360e-01 * T - 9.61384015e-05 * T2 + + 3.30174473e-08 * T3 - 4.62398190e-12 * T4) * + 0.0059409234571422; } else { // species 0: NC12H26 - result += - y[0] * - (+3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + - 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - 5.48843465e+04 * invT) * - 0.0058706117177410; + result += y[0] * + (+3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * + 0.0058706117177410; // species 47: C12H24 - result += - y[47] * - (+3.74002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + - 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - 3.89405962e+04 * invT) * - 0.0059409234571422; + result += y[47] * + (+3.64002111e+01 + 5.26230753e-02 * T - 1.78624319e-05 * T2 + + 2.75949863e-09 * T3 - 1.59562499e-13 * T4) * + 0.0059409234571422; } // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H - result += - y[1] * - (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + - 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[1] * + (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * + 0.9920634920634921; // species 2: O - result += - y[2] * - (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * + 0.0625039064941559; // species 3: OH - result += - y[3] * - (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * - 0.0587993179279120; + result += y[3] * + (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * + 0.0587993179279120; // species 4: HO2 - result += - y[4] * - (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * - 0.0302975216627280; + result += y[4] * + (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * + 0.0302975216627280; // species 5: H2 - result += - y[5] * - (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + - 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * - 0.4960317460317460; + result += y[5] * + (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * + 0.4960317460317460; // species 6: H2O - result += - y[6] * - (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * - 0.0555092978073827; + result += y[6] * + (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * + 0.0555092978073827; // species 7: H2O2 - result += - y[7] * - (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * - 0.0293996589639560; + result += y[7] * + (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * + 0.0293996589639560; // species 8: O2 - result += - y[8] * - (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * - 0.0312519532470779; + result += y[8] * + (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * + 0.0312519532470779; // species 9: CH2 - result += - y[9] * - (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * - 0.0712910814857061; + result += y[9] * + (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * + 0.0712910814857061; // species 10: CH2* - result += - y[10] * - (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * - 0.0712910814857061; + result += y[10] * + (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * + 0.0712910814857061; // species 11: CH3 - result += - y[11] * - (+3.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - - 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * - 0.0665114732291320; + result += y[11] * + (+2.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - + 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * + 0.0665114732291320; // species 12: CH4 - result += - y[12] * - (+5.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - - 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * - 0.0623324814560868; + result += y[12] * + (+4.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - + 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * + 0.0623324814560868; // species 13: HCO - result += - y[13] * - (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * - 0.0344613688055690; + result += y[13] * + (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * + 0.0344613688055690; // species 14: CH2O - result += - y[14] * - (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * - 0.0333044694598015; + result += y[14] * + (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * + 0.0333044694598015; // species 15: CH3O - result += - y[15] * - (+3.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - - 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * - 0.0322227234645872; + result += y[15] * + (+2.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - + 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * + 0.0322227234645872; // species 16: CO - result += - y[16] * - (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + - 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * - 0.0357015351660121; + result += y[16] * + (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * + 0.0357015351660121; // species 17: CO2 - result += - y[17] * - (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + - 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * - 0.0227226249176305; + result += y[17] * + (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * + 0.0227226249176305; // species 18: C2H2 - result += - y[18] * - (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + - 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * - 0.0384054074813734; + result += y[18] * + (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * + 0.0384054074813734; // species 19: C2H3 - result += - y[19] * - (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * - 0.0369740442209569; + result += y[19] * + (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * + 0.0369740442209569; // species 20: C2H4 - result += - y[20] * - (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * - 0.0356455407428531; + result += y[20] * + (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * + 0.0356455407428531; // species 21: C2H5 - result += - y[21] * - (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * - 0.0344091941366733; + result += y[21] * + (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * + 0.0344091941366733; // species 22: C2H6 - result += - y[22] * - (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * - 0.0332557366145660; + result += y[22] * + (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * + 0.0332557366145660; // species 23: CH2CHO - result += - y[23] * - (+3.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - - 1.78964578e-09 * T3 + 5.73477020e-13 * T4 + 6.20000000e+01 * invT) * - 0.0232315019165989; + result += y[23] * + (+2.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - + 7.15858310e-09 * T3 + 2.86738510e-12 * T4) * + 0.0232315019165989; // species 24: aC3H5 - result += - y[24] * - (+1.36318350e+00 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - - 8.33888875e-09 * T3 + 3.16931420e-12 * T4 + 1.92456290e+04 * invT) * - 0.0243468945535997; + result += y[24] * + (+3.63183500e-01 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - + 3.33555550e-08 * T3 + 1.58465710e-11 * T4) * + 0.0243468945535997; // species 25: C3H6 - result += - y[25] * - (+1.49330700e+00 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - - 4.17228000e-09 * T3 + 1.43162920e-12 * T4 + 1.07482600e+03 * invT) * - 0.0237636938285687; + result += y[25] * + (+4.93307000e-01 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - + 1.66891200e-08 * T3 + 7.15814600e-12 * T4) * + 0.0237636938285687; // species 26: nC3H7 - result += - y[26] * - (+1.04911730e+00 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - - 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * - 0.0232077792476038; + result += y[26] * + (+4.91173000e-02 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - + 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * + 0.0232077792476038; // species 27: C2H3CHO - result += - y[27] * - (+1.27134980e+00 + 1.31155270e-02 * T - 3.09707683e-06 * T2 - - 1.19593180e-09 * T3 + 6.69610860e-13 * T4 - 9.33573440e+03 * invT) * - 0.0178367579908676; + result += y[27] * + (+2.71349800e-01 + 2.62310540e-02 * T - 9.29123050e-06 * T2 - + 4.78372720e-09 * T3 + 3.34805430e-12 * T4) * + 0.0178367579908676; // species 28: C4H7 - result += - y[28] * - (+7.44494320e-01 + 1.98394285e-02 * T - 7.63269533e-06 * T2 + - 5.33824325e-10 * T3 + 4.61927500e-13 * T4 + 2.26533280e+04 * invT) * - 0.0181488203266788; + result += y[28] * + (-2.55505680e-01 + 3.96788570e-02 * T - 2.28980860e-05 * T2 + + 2.13529730e-09 * T3 + 2.30963750e-12 * T4) * + 0.0181488203266788; // species 29: C4H81 - result += - y[29] * - (+1.18113800e+00 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - - 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT) * - 0.0178227703714265; + result += y[29] * + (+1.81138000e-01 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - + 2.46548880e-08 * T3 + 1.11101930e-11 * T4) * + 0.0178227703714265; // species 30: pC4H9 - result += - y[30] * - (+1.20870420e+00 + 1.91487485e-02 * T - 2.42201697e-06 * T2 - - 3.85713675e-09 * T3 + 1.73718870e-12 * T4 + 7.32210400e+03 * invT) * - 0.0175082288675678; + result += y[30] * + (+2.08704200e-01 + 3.82974970e-02 * T - 7.26605090e-06 * T2 - + 1.54285470e-08 * T3 + 8.68594350e-12 * T4) * + 0.0175082288675678; // species 31: C5H9 - result += - y[31] * - (-2.41901110e+00 + 2.02151945e-02 * T + 2.26007797e-06 * T2 - - 8.43118550e-09 * T3 + 3.02334260e-12 * T4 + 2.81218870e+03 * invT) * - 0.0144661275623128; + result += y[31] * + (-3.41901110e+00 + 4.04303890e-02 * T + 6.78023390e-06 * T2 - + 3.37247420e-08 * T3 + 1.51167130e-11 * T4) * + 0.0144661275623128; // species 48: C12H25O2 - result += - y[48] * - (+5.31404000e+00 + 4.46936500e-02 * T + 4.84503333e-06 * T2 - - 1.87312500e-08 * T3 + 6.70650000e-12 * T4 - 2.98918000e+04 * invT) * - 0.0049669696518154; + result += y[48] * + (+4.31404000e+00 + 8.93873000e-02 * T + 1.45351000e-05 * T2 - + 7.49250000e-08 * T3 + 3.35325000e-11 * T4) * + 0.0049669696518154; // species 49: C12OOH - result += - y[49] * - (+5.15231000e+00 + 4.98956500e-02 * T - 6.02116667e-06 * T2 - - 1.04608750e-08 * T3 + 4.45572000e-12 * T4 - 2.38380000e+04 * invT) * - 0.0049669696518154; + result += y[49] * + (+4.15231000e+00 + 9.97913000e-02 * T - 1.80635000e-05 * T2 - + 4.18435000e-08 * T3 + 2.22786000e-11 * T4) * + 0.0049669696518154; // species 50: O2C12H24OOH - result += - y[50] * - (+4.81972000e-01 + 7.25100000e-02 * T - 3.33102667e-05 * T2 + - 6.51055000e-09 * T3 + 2.38716000e-13 * T4 - 4.16875000e+04 * invT) * - 0.0042858122471371; + result += y[50] * + (-5.18028000e-01 + 1.45020000e-01 * T - 9.99308000e-05 * T2 + + 2.60422000e-08 * T3 + 1.19358000e-12 * T4) * + 0.0042858122471371; // species 51: OC12H23OOH - result += - y[51] * - (+8.80733000e+00 + 3.25311500e-02 * T + 2.31686000e-05 * T2 - - 3.17262500e-08 * T3 + 1.02198200e-11 * T4 - 6.65361000e+04 * invT) * - 0.0046227596950828; + result += y[51] * + (+7.80733000e+00 + 6.50623000e-02 * T + 6.95058000e-05 * T2 - + 1.26905000e-07 * T3 + 5.10991000e-11 * T4) * + 0.0046227596950828; // species 52: N2 - result += - y[52] * - (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * - 0.0356964374955379; + result += y[52] * + (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * + 0.0356964374955379; } else { // species 1: H - result += - y[1] * - (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[1] * + (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * + 0.9920634920634921; // species 2: O - result += - y[2] * - (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * + 0.0625039064941559; // species 3: OH - result += - y[3] * - (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + - 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * - 0.0587993179279120; + result += y[3] * + (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * + 0.0587993179279120; // species 4: HO2 - result += - y[4] * - (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * - 0.0302975216627280; + result += y[4] * + (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * + 0.0302975216627280; // species 5: H2 - result += - y[5] * - (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * - 0.4960317460317460; + result += y[5] * + (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * + 0.4960317460317460; // species 6: H2O - result += - y[6] * - (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * - 0.0555092978073827; + result += y[6] * + (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * + 0.0555092978073827; // species 7: H2O2 - result += - y[7] * - (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + - 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * - 0.0293996589639560; + result += y[7] * + (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * + 0.0293996589639560; // species 8: O2 - result += - y[8] * - (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + - 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * - 0.0312519532470779; + result += y[8] * + (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * + 0.0312519532470779; // species 9: CH2 - result += - y[9] * - (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + - 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * - 0.0712910814857061; + result += y[9] * + (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * + 0.0712910814857061; // species 10: CH2* - result += - y[10] * - (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + - 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * - 0.0712910814857061; + result += y[10] * + (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * + 0.0712910814857061; // species 11: CH3 - result += - y[11] * - (+2.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + - 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * - 0.0665114732291320; + result += y[11] * + (+1.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + + 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * + 0.0665114732291320; // species 12: CH4 - result += - y[12] * - (+7.48514950e-02 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + - 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * - 0.0623324814560868; + result += y[12] * + (-9.25148505e-01 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + + 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * + 0.0623324814560868; // species 13: HCO - result += - y[13] * - (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + - 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * - 0.0344613688055690; + result += y[13] * + (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * + 0.0344613688055690; // species 14: CH2O - result += - y[14] * - (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + - 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * - 0.0333044694598015; + result += y[14] * + (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * + 0.0333044694598015; // species 15: CH3O - result += - y[15] * - (+4.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + - 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * - 0.0322227234645872; + result += y[15] * + (+3.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + + 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * + 0.0322227234645872; // species 16: CO - result += - y[16] * - (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + - 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * - 0.0357015351660121; + result += y[16] * + (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * + 0.0357015351660121; // species 17: CO2 - result += - y[17] * - (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + - 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * - 0.0227226249176305; + result += y[17] * + (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * + 0.0227226249176305; // species 18: C2H2 - result += - y[18] * - (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + - 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * - 0.0384054074813734; + result += y[18] * + (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * + 0.0384054074813734; // species 19: C2H3 - result += - y[19] * - (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + - 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * - 0.0369740442209569; + result += y[19] * + (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * + 0.0369740442209569; // species 20: C2H4 - result += - y[20] * - (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + - 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * - 0.0356455407428531; + result += y[20] * + (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * + 0.0356455407428531; // species 21: C2H5 - result += - y[21] * - (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + - 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * - 0.0344091941366733; + result += y[21] * + (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * + 0.0344091941366733; // species 22: C2H6 - result += - y[22] * - (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + - 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * - 0.0332557366145660; + result += y[22] * + (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * + 0.0332557366145660; // species 23: CH2CHO - result += - y[23] * - (+5.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + - 1.01757603e-10 * T3 - 4.35203420e-15 * T4 - 9.69500000e+02 * invT) * - 0.0232315019165989; + result += y[23] * + (+4.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + + 4.07030410e-10 * T3 - 2.17601710e-14 * T4) * + 0.0232315019165989; // species 24: aC3H5 - result += - y[24] * - (+6.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + - 2.77020025e-10 * T3 - 1.80727774e-14 * T4 + 1.74824490e+04 * invT) * - 0.0243468945535997; + result += y[24] * + (+5.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + + 1.10808010e-09 * T3 - 9.03638870e-14 * T4) * + 0.0243468945535997; // species 25: C3H6 - result += - y[25] * - (+6.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + - 1.80300550e-10 * T3 - 7.53240800e-15 * T4 - 9.23570300e+02 * invT) * - 0.0237636938285687; + result += y[25] * + (+5.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + + 7.21202200e-10 * T3 - 3.76620400e-14 * T4) * + 0.0237636938285687; // species 26: nC3H7 - result += - y[26] * - (+7.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + - 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * - 0.0232077792476038; + result += y[26] * + (+6.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + + 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * + 0.0232077792476038; // species 27: C2H3CHO - result += - y[27] * - (+5.81118680e+00 + 8.55712800e-03 * T - 2.49447203e-06 * T2 + - 3.56306225e-10 * T3 - 1.83493682e-14 * T4 - 1.07840540e+04 * invT) * - 0.0178367579908676; + result += y[27] * + (+4.81118680e+00 + 1.71142560e-02 * T - 7.48341610e-06 * T2 + + 1.42522490e-09 * T3 - 9.17468410e-14 * T4) * + 0.0178367579908676; // species 28: C4H7 - result += - y[28] * - (+7.01348350e+00 + 1.13172790e-02 * T - 3.08484900e-06 * T2 + - 4.20198175e-10 * T3 - 2.08172340e-14 * T4 + 2.09550080e+04 * invT) * - 0.0181488203266788; + result += y[28] * + (+6.01348350e+00 + 2.26345580e-02 * T - 9.25454700e-06 * T2 + + 1.68079270e-09 * T3 - 1.04086170e-13 * T4) * + 0.0181488203266788; // species 29: C4H81 - result += - y[29] * - (+2.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + - 8.27241550e-10 * T3 - 5.07220900e-14 * T4 - 2.13972310e+03 * invT) * - 0.0178227703714265; + result += y[29] * + (+1.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + + 3.30896620e-09 * T3 - 2.53610450e-13 * T4) * + 0.0178227703714265; // species 30: pC4H9 - result += - y[30] * - (+8.68223950e+00 + 1.18455355e-02 * T - 2.53162883e-06 * T2 + - 1.66067840e-10 * T3 + 1.09690272e-14 * T4 + 4.96440580e+03 * invT) * - 0.0175082288675678; + result += y[30] * + (+7.68223950e+00 + 2.36910710e-02 * T - 7.59488650e-06 * T2 + + 6.64271360e-10 * T3 + 5.48451360e-14 * T4) * + 0.0175082288675678; // species 31: C5H9 - result += - y[31] * - (+1.01386400e+01 + 1.13570690e-02 * T - 2.59701543e-06 * T2 + - 2.96913050e-10 * T3 - 1.31864896e-14 * T4 - 1.72183590e+03 * invT) * - 0.0144661275623128; + result += y[31] * + (+9.13864000e+00 + 2.27141380e-02 * T - 7.79104630e-06 * T2 + + 1.18765220e-09 * T3 - 6.59324480e-14 * T4) * + 0.0144661275623128; // species 48: C12H25O2 - result += - y[48] * - (+2.84782000e+01 + 2.68769500e-02 * T - 5.60620000e-06 * T2 + - 6.28417500e-10 * T3 - 2.94416000e-14 * T4 - 3.74118000e+04 * invT) * - 0.0049669696518154; + result += y[48] * + (+2.74782000e+01 + 5.37539000e-02 * T - 1.68186000e-05 * T2 + + 2.51367000e-09 * T3 - 1.47208000e-13 * T4) * + 0.0049669696518154; // species 49: C12OOH - result += - y[49] * - (+2.92019000e+01 + 2.57958500e-02 * T - 5.24423333e-06 * T2 + - 5.75765000e-10 * T3 - 2.65280000e-14 * T4 - 3.11192000e+04 * invT) * - 0.0049669696518154; + result += y[49] * + (+2.82019000e+01 + 5.15917000e-02 * T - 1.57327000e-05 * T2 + + 2.30306000e-09 * T3 - 1.32640000e-13 * T4) * + 0.0049669696518154; // species 50: O2C12H24OOH - result += - y[50] * - (+3.50907000e+01 + 2.55295000e-02 * T - 5.14483333e-06 * T2 + - 5.61567500e-10 * T3 - 2.57802000e-14 * T4 - 5.12675000e+04 * invT) * - 0.0042858122471371; + result += y[50] * + (+3.40907000e+01 + 5.10590000e-02 * T - 1.54345000e-05 * T2 + + 2.24627000e-09 * T3 - 1.28901000e-13 * T4) * + 0.0042858122471371; // species 51: OC12H23OOH - result += - y[51] * - (+2.36731000e+01 + 3.08196000e-02 * T - 6.99453333e-06 * T2 + - 8.32915000e-10 * T3 - 4.07180000e-14 * T4 - 7.18258000e+04 * invT) * - 0.0046227596950828; + result += y[51] * + (+2.26731000e+01 + 6.16392000e-02 * T - 2.09836000e-05 * T2 + + 3.33166000e-09 * T3 - 2.03590000e-13 * T4) * + 0.0046227596950828; // species 52: N2 - result += - y[52] * - (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + - 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[52] * + (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 32: C5H10 - result += - y[32] * - (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + - 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * - 0.0142582162971412; + result += y[32] * + (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * + 0.0142582162971412; // species 34: C6H12 - result += - y[34] * - (-1.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + - 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - 7.34368617e+03 * invT) * - 0.0118818469142844; + result += y[34] * + (-2.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + + 1.56967343e-08 * T3 - 2.21296175e-12 * T4) * + 0.0118818469142844; // species 36: C7H14 - result += - y[36] * - (-1.67720549e+00 + 4.12305800e-02 * T - 1.82168036e-05 * T2 + - 4.69655757e-09 * T3 - 5.31475966e-13 * T4 - 1.02168601e+04 * invT) * - 0.0101844402122437; + result += y[36] * + (-2.67720549e+00 + 8.24611601e-02 * T - 5.46504108e-05 * T2 + + 1.87862303e-08 * T3 - 2.65737983e-12 * T4) * + 0.0101844402122437; // species 38: C8H16 - result += - y[38] * - (-1.89226915e+00 + 4.73033178e-02 * T - 2.09128507e-05 * T2 + - 5.37895772e-09 * T3 - 6.05437366e-13 * T4 - 1.31074559e+04 * invT) * - 0.0089113851857133; + result += y[38] * + (-2.89226915e+00 + 9.46066357e-02 * T - 6.27385521e-05 * T2 + + 2.15158309e-08 * T3 - 3.02718683e-12 * T4) * + 0.0089113851857133; // species 40: C9H18 - result += - y[40] * - (-2.16108263e+00 + 5.34791485e-02 * T - 2.36991081e-05 * T2 + - 6.09927692e-09 * T3 - 6.85543094e-13 * T4 - 1.59890847e+04 * invT) * - 0.0079212312761896; + result += y[40] * + (-3.16108263e+00 + 1.06958297e-01 * T - 7.10973244e-05 * T2 + + 2.43971077e-08 * T3 - 3.42771547e-12 * T4) * + 0.0079212312761896; // species 42: C10H20 - result += - y[42] * - (-2.42901688e+00 + 5.96527990e-02 * T - 2.64829675e-05 * T2 + - 6.81841490e-09 * T3 - 7.65436746e-13 * T4 - 1.88708365e+04 * invT) * - 0.0071291081485706; + result += y[42] * + (-3.42901688e+00 + 1.19305598e-01 * T - 7.94489025e-05 * T2 + + 2.72736596e-08 * T3 - 3.82718373e-12 * T4) * + 0.0071291081485706; } else { // species 32: C5H10 - result += - y[32] * - (+1.45851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + - 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * - 0.0142582162971412; + result += y[32] * + (+1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * + 0.0142582162971412; // species 34: C6H12 - result += - y[34] * - (+1.78337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + - 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - 1.42062860e+04 * invT) * - 0.0118818469142844; + result += y[34] * + (+1.68337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + + 1.40819768e-09 * T3 - 8.15124244e-14 * T4) * + 0.0118818469142844; // species 36: C7H14 - result += - y[36] * - (+2.10898039e+01 + 1.55303939e-02 * T - 3.52149310e-06 * T2 + - 4.08514450e-10 * T3 - 1.89119644e-14 * T4 - 1.83260065e+04 * invT) * - 0.0101844402122437; + result += y[36] * + (+2.00898039e+01 + 3.10607878e-02 * T - 1.05644793e-05 * T2 + + 1.63405780e-09 * T3 - 9.45598219e-14 * T4) * + 0.0101844402122437; // species 38: C8H16 - result += - y[38] * - (+2.43540125e+01 + 1.76833231e-02 * T - 4.00694627e-06 * T2 + - 4.64637633e-10 * T3 - 2.15044524e-14 * T4 - 2.24485674e+04 * invT) * - 0.0089113851857133; + result += y[38] * + (+2.33540125e+01 + 3.53666462e-02 * T - 1.20208388e-05 * T2 + + 1.85855053e-09 * T3 - 1.07522262e-13 * T4) * + 0.0089113851857133; // species 40: C9H18 - result += - y[40] * - (+2.76142176e+01 + 1.98412643e-02 * T - 4.49398153e-06 * T2 + - 5.20976130e-10 * T3 - 2.41078588e-14 * T4 - 2.65709061e+04 * invT) * - 0.0079212312761896; + result += y[40] * + (+2.66142176e+01 + 3.96825287e-02 * T - 1.34819446e-05 * T2 + + 2.08390452e-09 * T3 - 1.20539294e-13 * T4) * + 0.0079212312761896; // species 42: C10H20 - result += - y[42] * - (+3.08753903e+01 + 2.19985763e-02 * T - 4.98085100e-06 * T2 + - 5.77294195e-10 * T3 - 2.67102954e-14 * T4 - 3.06937307e+04 * invT) * - 0.0071291081485706; + result += y[42] * + (+2.98753903e+01 + 4.39971526e-02 * T - 1.49425530e-05 * T2 + + 2.30917678e-09 * T3 - 1.33551477e-13 * T4) * + 0.0071291081485706; } // species with midpoint at T=1390 kelvin if (T < 1390) { // species 33: PXC5H11 - result += - y[33] * - (+5.24384081e-02 + 2.80398479e-02 * T - 1.10515268e-05 * T2 + - 2.44383445e-09 * T3 - 2.28019320e-13 * T4 + 4.71611460e+03 * invT) * - 0.0140561966743039; + result += y[33] * + (-9.47561592e-01 + 5.60796958e-02 * T - 3.31545803e-05 * T2 + + 9.77533781e-09 * T3 - 1.14009660e-12 * T4) * + 0.0140561966743039; // species 35: PXC6H13 - result += - y[35] * - (-2.04871465e-01 + 3.41900636e-02 * T - 1.38149304e-05 * T2 + - 3.15389505e-09 * T3 - 3.06240116e-13 * T4 + 1.83280393e+03 * invT) * - 0.0117412234354820; + result += y[35] * + (-1.20487147e+00 + 6.83801272e-02 * T - 4.14447912e-05 * T2 + + 1.26155802e-08 * T3 - 1.53120058e-12 * T4) * + 0.0117412234354820; // species 37: PXC7H15 - result += - y[37] * - (-4.99570406e-01 + 4.04413234e-02 * T - 1.66844251e-05 * T2 + - 3.91373270e-09 * T3 - 3.93232454e-13 * T4 - 1.04590223e+03 * invT) * - 0.0100809500287307; + result += y[37] * + (-1.49957041e+00 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + + 1.56549308e-08 * T3 - 1.96616227e-12 * T4) * + 0.0100809500287307; // species 39: PXC8H17 - result += - y[39] * - (-7.72759438e-01 + 4.66274853e-02 * T - 1.94815748e-05 * T2 + - 4.63925535e-09 * T3 - 4.74254966e-13 * T4 - 3.92689511e+03 * invT) * - 0.0088320497421041; + result += y[39] * + (-1.77275944e+00 + 9.32549705e-02 * T - 5.84447245e-05 * T2 + + 1.85570214e-08 * T3 - 2.37127483e-12 * T4) * + 0.0088320497421041; // species 41: PXC9H19 - result += - y[41] * - (-1.04387292e+00 + 5.28086415e-02 * T - 2.22733324e-05 * T2 + - 5.36215415e-09 * T3 - 5.54808550e-13 * T4 - 6.80818512e+03 * invT) * - 0.0078584844126962; + result += y[41] * + (-2.04387292e+00 + 1.05617283e-01 * T - 6.68199971e-05 * T2 + + 2.14486166e-08 * T3 - 2.77404275e-12 * T4) * + 0.0078584844126962; // species 43: PXC10H21 - result += - y[43] * - (-1.31358348e+00 + 5.89864065e-02 * T - 2.50614360e-05 * T2 + - 6.08327765e-09 * T3 - 6.35045704e-13 * T4 - 9.68967550e+03 * invT) * - 0.0070782428969833; + result += y[43] * + (-2.31358348e+00 + 1.17972813e-01 * T - 7.51843079e-05 * T2 + + 2.43331106e-08 * T3 - 3.17522852e-12 * T4) * + 0.0070782428969833; // species 44: PXC12H25 - result += - y[44] * - (-1.85028741e+00 + 7.13353540e-02 * T - 3.06305518e-05 * T2 + - 7.52208480e-09 * T3 - 7.94908600e-13 * T4 - 1.54530435e+04 * invT) * - 0.0059055583114828; + result += y[44] * + (-2.85028741e+00 + 1.42670708e-01 * T - 9.18916555e-05 * T2 + + 3.00883392e-08 * T3 - 3.97454300e-12 * T4) * + 0.0059055583114828; } else { // species 33: PXC5H11 - result += - y[33] * - (+1.52977446e+01 + 1.19867655e-02 * T - 2.72797649e-06 * T2 + - 3.17207690e-10 * T3 - 1.47081811e-14 * T4 - 9.80712307e+02 * invT) * - 0.0140561966743039; + result += y[33] * + (+1.42977446e+01 + 2.39735310e-02 * T - 8.18392948e-06 * T2 + + 1.26883076e-09 * T3 - 7.35409055e-14 * T4) * + 0.0140561966743039; // species 35: PXC6H13 - result += - y[35] * - (+1.85385470e+01 + 1.41553981e-02 * T - 3.21769082e-06 * T2 + - 3.73868963e-10 * T3 - 1.73267213e-14 * T4 - 5.09299041e+03 * invT) * - 0.0117412234354820; + result += y[35] * + (+1.75385470e+01 + 2.83107962e-02 * T - 9.65307246e-06 * T2 + + 1.49547585e-09 * T3 - 8.66336064e-14 * T4) * + 0.0117412234354820; // species 37: PXC7H15 - result += - y[37] * - (+2.17940709e+01 + 1.63140122e-02 * T - 3.70460813e-06 * T2 + - 4.30167870e-10 * T3 - 1.99273400e-14 * T4 - 9.20938221e+03 * invT) * - 0.0100809500287307; + result += y[37] * + (+2.07940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + + 1.72067148e-09 * T3 - 9.96366999e-14 * T4) * + 0.0100809500287307; // species 39: PXC8H17 - result += - y[39] * - (+2.50510356e+01 + 1.84740081e-02 * T - 4.19217547e-06 * T2 + - 4.86571022e-10 * T3 - 2.25337796e-14 * T4 - 1.33300535e+04 * invT) * - 0.0088320497421041; + result += y[39] * + (+2.40510356e+01 + 3.69480162e-02 * T - 1.25765264e-05 * T2 + + 1.94628409e-09 * T3 - 1.12668898e-13 * T4) * + 0.0088320497421041; // species 41: PXC9H19 - result += - y[41] * - (+2.83097514e+01 + 2.06328672e-02 * T - 4.67944297e-06 * T2 + - 5.42937177e-10 * T3 - 2.51384614e-14 * T4 - 1.74516030e+04 * invT) * - 0.0078584844126962; + result += y[41] * + (+2.73097514e+01 + 4.12657344e-02 * T - 1.40383289e-05 * T2 + + 2.17174871e-09 * T3 - 1.25692307e-13 * T4) * + 0.0078584844126962; // species 43: PXC10H21 - result += - y[43] * - (+3.15697160e+01 + 2.27909202e-02 * T - 5.16649883e-06 * T2 + - 5.99277332e-10 * T3 - 2.77419118e-14 * T4 - 2.15737832e+04 * invT) * - 0.0070782428969833; + result += y[43] * + (+3.05697160e+01 + 4.55818403e-02 * T - 1.54994965e-05 * T2 + + 2.39710933e-09 * T3 - 1.38709559e-13 * T4) * + 0.0070782428969833; // species 44: PXC12H25 - result += - y[44] * - (+3.80921885e+01 + 2.71053924e-02 * T - 6.14018390e-06 * T2 + - 7.11905433e-10 * T3 - 3.29463496e-14 * T4 - 2.98194375e+04 * invT) * - 0.0059055583114828; + result += y[44] * + (+3.70921885e+01 + 5.42107848e-02 * T - 1.84205517e-05 * T2 + + 2.84762173e-09 * T3 - 1.64731748e-13 * T4) * + 0.0059055583114828; } // species with midpoint at T=1385 kelvin if (T < 1385) { // species 45: SXC12H25 - result += - y[45] * - (-1.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + - 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - 1.67660539e+04 * invT) * - 0.0059055583114828; + result += y[45] * + (-2.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + + 2.36421562e-08 * T3 - 2.47435932e-12 * T4) * + 0.0059055583114828; // species 46: S3XC12H25 - result += - y[46] * - (-1.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + - 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - 1.67660539e+04 * invT) * - 0.0059055583114828; + result += y[46] * + (-2.36787089e+00 + 1.37355348e-01 * T - 8.24076158e-05 * T2 + + 2.36421562e-08 * T3 - 2.47435932e-12 * T4) * + 0.0059055583114828; } else { // species 45: SXC12H25 - result += - y[45] * - (+3.79688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + - 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - 3.12144988e+04 * invT) * - 0.0059055583114828; + result += y[45] * + (+3.69688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + + 2.80774503e-09 * T3 - 1.62108420e-13 * T4) * + 0.0059055583114828; // species 46: S3XC12H25 - result += - y[46] * - (+3.79688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + - 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - 3.12144988e+04 * invT) * - 0.0059055583114828; + result += y[46] * + (+3.69688268e+01 + 5.38719464e-02 * T - 1.82171263e-05 * T2 + + 2.80774503e-09 * T3 - 1.62108420e-13 * T4) * + 0.0059055583114828; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[53]; // temporary energy array + amrex::Real hml[53]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 53; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -5599,26 +5258,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: NC12H26 result += y[0] * - (-3.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + + (-2.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - 4.00654253e+04 * invT) * 0.0058706117177410; // species 47: C12H24 result += y[47] * - (-3.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + + (-2.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - 2.46345299e+04 * invT) * 0.0059409234571422; } else { // species 0: NC12H26 result += y[0] * - (+3.75095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + (+3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - 5.48843465e+04 * invT) * 0.0058706117177410; // species 47: C12H24 result += y[47] * - (+3.64002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + + (+3.74002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - 3.89405962e+04 * invT) * 0.0059409234571422; } @@ -5628,434 +5287,434 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 1: H result += y[1] * - (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 2: O result += y[2] * - (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * 0.0625039064941559; // species 3: OH result += y[3] * - (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * 0.0587993179279120; // species 4: HO2 result += y[4] * - (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * 0.0302975216627280; // species 5: H2 result += y[5] * - (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * 0.4960317460317460; // species 6: H2O result += y[6] * - (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * 0.0555092978073827; // species 7: H2O2 result += y[7] * - (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * 0.0293996589639560; // species 8: O2 result += y[8] * - (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * 0.0312519532470779; // species 9: CH2 result += y[9] * - (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * 0.0712910814857061; // species 10: CH2* result += y[10] * - (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * 0.0712910814857061; // species 11: CH3 result += y[11] * - (+2.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - + (+3.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * 0.0665114732291320; // species 12: CH4 result += y[12] * - (+4.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - + (+5.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * 0.0623324814560868; // species 13: HCO result += y[13] * - (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * 0.0344613688055690; // species 14: CH2O result += y[14] * - (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * 0.0333044694598015; // species 15: CH3O result += y[15] * - (+2.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - + (+3.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * 0.0322227234645872; // species 16: CO result += y[16] * - (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * 0.0357015351660121; // species 17: CO2 result += y[17] * - (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * 0.0227226249176305; // species 18: C2H2 result += y[18] * - (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * 0.0384054074813734; // species 19: C2H3 result += y[19] * - (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * 0.0369740442209569; // species 20: C2H4 result += y[20] * - (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * 0.0356455407428531; // species 21: C2H5 result += y[21] * - (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * 0.0344091941366733; // species 22: C2H6 result += y[22] * - (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * 0.0332557366145660; // species 23: CH2CHO result += y[23] * - (+2.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - + (+3.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - 1.78964578e-09 * T3 + 5.73477020e-13 * T4 + 6.20000000e+01 * invT) * 0.0232315019165989; // species 24: aC3H5 result += y[24] * - (+3.63183500e-01 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - + (+1.36318350e+00 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - 8.33888875e-09 * T3 + 3.16931420e-12 * T4 + 1.92456290e+04 * invT) * 0.0243468945535997; // species 25: C3H6 result += y[25] * - (+4.93307000e-01 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - + (+1.49330700e+00 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - 4.17228000e-09 * T3 + 1.43162920e-12 * T4 + 1.07482600e+03 * invT) * 0.0237636938285687; // species 26: nC3H7 result += y[26] * - (+4.91173000e-02 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - + (+1.04911730e+00 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * 0.0232077792476038; // species 27: C2H3CHO result += y[27] * - (+2.71349800e-01 + 1.31155270e-02 * T - 3.09707683e-06 * T2 - + (+1.27134980e+00 + 1.31155270e-02 * T - 3.09707683e-06 * T2 - 1.19593180e-09 * T3 + 6.69610860e-13 * T4 - 9.33573440e+03 * invT) * 0.0178367579908676; // species 28: C4H7 result += y[28] * - (-2.55505680e-01 + 1.98394285e-02 * T - 7.63269533e-06 * T2 + + (+7.44494320e-01 + 1.98394285e-02 * T - 7.63269533e-06 * T2 + 5.33824325e-10 * T3 + 4.61927500e-13 * T4 + 2.26533280e+04 * invT) * 0.0181488203266788; // species 29: C4H81 result += y[29] * - (+1.81138000e-01 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - + (+1.18113800e+00 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT) * 0.0178227703714265; // species 30: pC4H9 result += y[30] * - (+2.08704200e-01 + 1.91487485e-02 * T - 2.42201697e-06 * T2 - + (+1.20870420e+00 + 1.91487485e-02 * T - 2.42201697e-06 * T2 - 3.85713675e-09 * T3 + 1.73718870e-12 * T4 + 7.32210400e+03 * invT) * 0.0175082288675678; // species 31: C5H9 result += y[31] * - (-3.41901110e+00 + 2.02151945e-02 * T + 2.26007797e-06 * T2 - + (-2.41901110e+00 + 2.02151945e-02 * T + 2.26007797e-06 * T2 - 8.43118550e-09 * T3 + 3.02334260e-12 * T4 + 2.81218870e+03 * invT) * 0.0144661275623128; // species 48: C12H25O2 result += y[48] * - (+4.31404000e+00 + 4.46936500e-02 * T + 4.84503333e-06 * T2 - + (+5.31404000e+00 + 4.46936500e-02 * T + 4.84503333e-06 * T2 - 1.87312500e-08 * T3 + 6.70650000e-12 * T4 - 2.98918000e+04 * invT) * 0.0049669696518154; // species 49: C12OOH result += y[49] * - (+4.15231000e+00 + 4.98956500e-02 * T - 6.02116667e-06 * T2 - + (+5.15231000e+00 + 4.98956500e-02 * T - 6.02116667e-06 * T2 - 1.04608750e-08 * T3 + 4.45572000e-12 * T4 - 2.38380000e+04 * invT) * 0.0049669696518154; // species 50: O2C12H24OOH result += y[50] * - (-5.18028000e-01 + 7.25100000e-02 * T - 3.33102667e-05 * T2 + + (+4.81972000e-01 + 7.25100000e-02 * T - 3.33102667e-05 * T2 + 6.51055000e-09 * T3 + 2.38716000e-13 * T4 - 4.16875000e+04 * invT) * 0.0042858122471371; // species 51: OC12H23OOH result += y[51] * - (+7.80733000e+00 + 3.25311500e-02 * T + 2.31686000e-05 * T2 - + (+8.80733000e+00 + 3.25311500e-02 * T + 2.31686000e-05 * T2 - 3.17262500e-08 * T3 + 1.02198200e-11 * T4 - 6.65361000e+04 * invT) * 0.0046227596950828; // species 52: N2 result += y[52] * - (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * 0.0356964374955379; } else { // species 1: H result += y[1] * - (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 2: O result += y[2] * - (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * 0.0625039064941559; // species 3: OH result += y[3] * - (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * 0.0587993179279120; // species 4: HO2 result += y[4] * - (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * 0.0302975216627280; // species 5: H2 result += y[5] * - (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * 0.4960317460317460; // species 6: H2O result += y[6] * - (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * 0.0555092978073827; // species 7: H2O2 result += y[7] * - (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * 0.0293996589639560; // species 8: O2 result += y[8] * - (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * 0.0312519532470779; // species 9: CH2 result += y[9] * - (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * 0.0712910814857061; // species 10: CH2* result += y[10] * - (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * 0.0712910814857061; // species 11: CH3 result += y[11] * - (+1.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + + (+2.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * 0.0665114732291320; // species 12: CH4 result += y[12] * - (-9.25148505e-01 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + + (+7.48514950e-02 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * 0.0623324814560868; // species 13: HCO result += y[13] * - (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * 0.0344613688055690; // species 14: CH2O result += y[14] * - (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * 0.0333044694598015; // species 15: CH3O result += y[15] * - (+3.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + + (+4.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * 0.0322227234645872; // species 16: CO result += y[16] * - (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * 0.0357015351660121; // species 17: CO2 result += y[17] * - (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * 0.0227226249176305; // species 18: C2H2 result += y[18] * - (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * 0.0384054074813734; // species 19: C2H3 result += y[19] * - (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * 0.0369740442209569; // species 20: C2H4 result += y[20] * - (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * 0.0356455407428531; // species 21: C2H5 result += y[21] * - (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * 0.0344091941366733; // species 22: C2H6 result += y[22] * - (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * 0.0332557366145660; // species 23: CH2CHO result += y[23] * - (+4.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + + (+5.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + 1.01757603e-10 * T3 - 4.35203420e-15 * T4 - 9.69500000e+02 * invT) * 0.0232315019165989; // species 24: aC3H5 result += y[24] * - (+5.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + + (+6.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + 2.77020025e-10 * T3 - 1.80727774e-14 * T4 + 1.74824490e+04 * invT) * 0.0243468945535997; // species 25: C3H6 result += y[25] * - (+5.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + + (+6.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + 1.80300550e-10 * T3 - 7.53240800e-15 * T4 - 9.23570300e+02 * invT) * 0.0237636938285687; // species 26: nC3H7 result += y[26] * - (+6.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + + (+7.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * 0.0232077792476038; // species 27: C2H3CHO result += y[27] * - (+4.81118680e+00 + 8.55712800e-03 * T - 2.49447203e-06 * T2 + + (+5.81118680e+00 + 8.55712800e-03 * T - 2.49447203e-06 * T2 + 3.56306225e-10 * T3 - 1.83493682e-14 * T4 - 1.07840540e+04 * invT) * 0.0178367579908676; // species 28: C4H7 result += y[28] * - (+6.01348350e+00 + 1.13172790e-02 * T - 3.08484900e-06 * T2 + + (+7.01348350e+00 + 1.13172790e-02 * T - 3.08484900e-06 * T2 + 4.20198175e-10 * T3 - 2.08172340e-14 * T4 + 2.09550080e+04 * invT) * 0.0181488203266788; // species 29: C4H81 result += y[29] * - (+1.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + + (+2.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + 8.27241550e-10 * T3 - 5.07220900e-14 * T4 - 2.13972310e+03 * invT) * 0.0178227703714265; // species 30: pC4H9 result += y[30] * - (+7.68223950e+00 + 1.18455355e-02 * T - 2.53162883e-06 * T2 + + (+8.68223950e+00 + 1.18455355e-02 * T - 2.53162883e-06 * T2 + 1.66067840e-10 * T3 + 1.09690272e-14 * T4 + 4.96440580e+03 * invT) * 0.0175082288675678; // species 31: C5H9 result += y[31] * - (+9.13864000e+00 + 1.13570690e-02 * T - 2.59701543e-06 * T2 + + (+1.01386400e+01 + 1.13570690e-02 * T - 2.59701543e-06 * T2 + 2.96913050e-10 * T3 - 1.31864896e-14 * T4 - 1.72183590e+03 * invT) * 0.0144661275623128; // species 48: C12H25O2 result += y[48] * - (+2.74782000e+01 + 2.68769500e-02 * T - 5.60620000e-06 * T2 + + (+2.84782000e+01 + 2.68769500e-02 * T - 5.60620000e-06 * T2 + 6.28417500e-10 * T3 - 2.94416000e-14 * T4 - 3.74118000e+04 * invT) * 0.0049669696518154; // species 49: C12OOH result += y[49] * - (+2.82019000e+01 + 2.57958500e-02 * T - 5.24423333e-06 * T2 + + (+2.92019000e+01 + 2.57958500e-02 * T - 5.24423333e-06 * T2 + 5.75765000e-10 * T3 - 2.65280000e-14 * T4 - 3.11192000e+04 * invT) * 0.0049669696518154; // species 50: O2C12H24OOH result += y[50] * - (+3.40907000e+01 + 2.55295000e-02 * T - 5.14483333e-06 * T2 + + (+3.50907000e+01 + 2.55295000e-02 * T - 5.14483333e-06 * T2 + 5.61567500e-10 * T3 - 2.57802000e-14 * T4 - 5.12675000e+04 * invT) * 0.0042858122471371; // species 51: OC12H23OOH result += y[51] * - (+2.26731000e+01 + 3.08196000e-02 * T - 6.99453333e-06 * T2 + + (+2.36731000e+01 + 3.08196000e-02 * T - 6.99453333e-06 * T2 + 8.32915000e-10 * T3 - 4.07180000e-14 * T4 - 7.18258000e+04 * invT) * 0.0046227596950828; // species 52: N2 result += y[52] * - (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; } @@ -6065,74 +5724,74 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 32: C5H10 result += y[32] * - (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * 0.0142582162971412; // species 34: C6H12 result += y[34] * - (-2.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + + (-1.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - 7.34368617e+03 * invT) * 0.0118818469142844; // species 36: C7H14 result += y[36] * - (-2.67720549e+00 + 4.12305800e-02 * T - 1.82168036e-05 * T2 + + (-1.67720549e+00 + 4.12305800e-02 * T - 1.82168036e-05 * T2 + 4.69655757e-09 * T3 - 5.31475966e-13 * T4 - 1.02168601e+04 * invT) * 0.0101844402122437; // species 38: C8H16 result += y[38] * - (-2.89226915e+00 + 4.73033178e-02 * T - 2.09128507e-05 * T2 + + (-1.89226915e+00 + 4.73033178e-02 * T - 2.09128507e-05 * T2 + 5.37895772e-09 * T3 - 6.05437366e-13 * T4 - 1.31074559e+04 * invT) * 0.0089113851857133; // species 40: C9H18 result += y[40] * - (-3.16108263e+00 + 5.34791485e-02 * T - 2.36991081e-05 * T2 + + (-2.16108263e+00 + 5.34791485e-02 * T - 2.36991081e-05 * T2 + 6.09927692e-09 * T3 - 6.85543094e-13 * T4 - 1.59890847e+04 * invT) * 0.0079212312761896; // species 42: C10H20 result += y[42] * - (-3.42901688e+00 + 5.96527990e-02 * T - 2.64829675e-05 * T2 + + (-2.42901688e+00 + 5.96527990e-02 * T - 2.64829675e-05 * T2 + 6.81841490e-09 * T3 - 7.65436746e-13 * T4 - 1.88708365e+04 * invT) * 0.0071291081485706; } else { // species 32: C5H10 result += y[32] * - (+1.35851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + + (+1.45851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * 0.0142582162971412; // species 34: C6H12 result += y[34] * - (+1.68337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + + (+1.78337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - 1.42062860e+04 * invT) * 0.0118818469142844; // species 36: C7H14 result += y[36] * - (+2.00898039e+01 + 1.55303939e-02 * T - 3.52149310e-06 * T2 + + (+2.10898039e+01 + 1.55303939e-02 * T - 3.52149310e-06 * T2 + 4.08514450e-10 * T3 - 1.89119644e-14 * T4 - 1.83260065e+04 * invT) * 0.0101844402122437; // species 38: C8H16 result += y[38] * - (+2.33540125e+01 + 1.76833231e-02 * T - 4.00694627e-06 * T2 + + (+2.43540125e+01 + 1.76833231e-02 * T - 4.00694627e-06 * T2 + 4.64637633e-10 * T3 - 2.15044524e-14 * T4 - 2.24485674e+04 * invT) * 0.0089113851857133; // species 40: C9H18 result += y[40] * - (+2.66142176e+01 + 1.98412643e-02 * T - 4.49398153e-06 * T2 + + (+2.76142176e+01 + 1.98412643e-02 * T - 4.49398153e-06 * T2 + 5.20976130e-10 * T3 - 2.41078588e-14 * T4 - 2.65709061e+04 * invT) * 0.0079212312761896; // species 42: C10H20 result += y[42] * - (+2.98753903e+01 + 2.19985763e-02 * T - 4.98085100e-06 * T2 + + (+3.08753903e+01 + 2.19985763e-02 * T - 4.98085100e-06 * T2 + 5.77294195e-10 * T3 - 2.67102954e-14 * T4 - 3.06937307e+04 * invT) * 0.0071291081485706; } @@ -6142,86 +5801,86 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 33: PXC5H11 result += y[33] * - (-9.47561592e-01 + 2.80398479e-02 * T - 1.10515268e-05 * T2 + + (+5.24384081e-02 + 2.80398479e-02 * T - 1.10515268e-05 * T2 + 2.44383445e-09 * T3 - 2.28019320e-13 * T4 + 4.71611460e+03 * invT) * 0.0140561966743039; // species 35: PXC6H13 result += y[35] * - (-1.20487147e+00 + 3.41900636e-02 * T - 1.38149304e-05 * T2 + + (-2.04871465e-01 + 3.41900636e-02 * T - 1.38149304e-05 * T2 + 3.15389505e-09 * T3 - 3.06240116e-13 * T4 + 1.83280393e+03 * invT) * 0.0117412234354820; // species 37: PXC7H15 result += y[37] * - (-1.49957041e+00 + 4.04413234e-02 * T - 1.66844251e-05 * T2 + + (-4.99570406e-01 + 4.04413234e-02 * T - 1.66844251e-05 * T2 + 3.91373270e-09 * T3 - 3.93232454e-13 * T4 - 1.04590223e+03 * invT) * 0.0100809500287307; // species 39: PXC8H17 result += y[39] * - (-1.77275944e+00 + 4.66274853e-02 * T - 1.94815748e-05 * T2 + + (-7.72759438e-01 + 4.66274853e-02 * T - 1.94815748e-05 * T2 + 4.63925535e-09 * T3 - 4.74254966e-13 * T4 - 3.92689511e+03 * invT) * 0.0088320497421041; // species 41: PXC9H19 result += y[41] * - (-2.04387292e+00 + 5.28086415e-02 * T - 2.22733324e-05 * T2 + + (-1.04387292e+00 + 5.28086415e-02 * T - 2.22733324e-05 * T2 + 5.36215415e-09 * T3 - 5.54808550e-13 * T4 - 6.80818512e+03 * invT) * 0.0078584844126962; // species 43: PXC10H21 result += y[43] * - (-2.31358348e+00 + 5.89864065e-02 * T - 2.50614360e-05 * T2 + + (-1.31358348e+00 + 5.89864065e-02 * T - 2.50614360e-05 * T2 + 6.08327765e-09 * T3 - 6.35045704e-13 * T4 - 9.68967550e+03 * invT) * 0.0070782428969833; // species 44: PXC12H25 result += y[44] * - (-2.85028741e+00 + 7.13353540e-02 * T - 3.06305518e-05 * T2 + + (-1.85028741e+00 + 7.13353540e-02 * T - 3.06305518e-05 * T2 + 7.52208480e-09 * T3 - 7.94908600e-13 * T4 - 1.54530435e+04 * invT) * 0.0059055583114828; } else { // species 33: PXC5H11 result += y[33] * - (+1.42977446e+01 + 1.19867655e-02 * T - 2.72797649e-06 * T2 + + (+1.52977446e+01 + 1.19867655e-02 * T - 2.72797649e-06 * T2 + 3.17207690e-10 * T3 - 1.47081811e-14 * T4 - 9.80712307e+02 * invT) * 0.0140561966743039; // species 35: PXC6H13 result += y[35] * - (+1.75385470e+01 + 1.41553981e-02 * T - 3.21769082e-06 * T2 + + (+1.85385470e+01 + 1.41553981e-02 * T - 3.21769082e-06 * T2 + 3.73868963e-10 * T3 - 1.73267213e-14 * T4 - 5.09299041e+03 * invT) * 0.0117412234354820; // species 37: PXC7H15 result += y[37] * - (+2.07940709e+01 + 1.63140122e-02 * T - 3.70460813e-06 * T2 + + (+2.17940709e+01 + 1.63140122e-02 * T - 3.70460813e-06 * T2 + 4.30167870e-10 * T3 - 1.99273400e-14 * T4 - 9.20938221e+03 * invT) * 0.0100809500287307; // species 39: PXC8H17 result += y[39] * - (+2.40510356e+01 + 1.84740081e-02 * T - 4.19217547e-06 * T2 + + (+2.50510356e+01 + 1.84740081e-02 * T - 4.19217547e-06 * T2 + 4.86571022e-10 * T3 - 2.25337796e-14 * T4 - 1.33300535e+04 * invT) * 0.0088320497421041; // species 41: PXC9H19 result += y[41] * - (+2.73097514e+01 + 2.06328672e-02 * T - 4.67944297e-06 * T2 + + (+2.83097514e+01 + 2.06328672e-02 * T - 4.67944297e-06 * T2 + 5.42937177e-10 * T3 - 2.51384614e-14 * T4 - 1.74516030e+04 * invT) * 0.0078584844126962; // species 43: PXC10H21 result += y[43] * - (+3.05697160e+01 + 2.27909202e-02 * T - 5.16649883e-06 * T2 + + (+3.15697160e+01 + 2.27909202e-02 * T - 5.16649883e-06 * T2 + 5.99277332e-10 * T3 - 2.77419118e-14 * T4 - 2.15737832e+04 * invT) * 0.0070782428969833; // species 44: PXC12H25 result += y[44] * - (+3.70921885e+01 + 2.71053924e-02 * T - 6.14018390e-06 * T2 + + (+3.80921885e+01 + 2.71053924e-02 * T - 6.14018390e-06 * T2 + 7.11905433e-10 * T3 - 3.29463496e-14 * T4 - 2.98194375e+04 * invT) * 0.0059055583114828; } @@ -6231,208 +5890,901 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 45: SXC12H25 result += y[45] * - (-2.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + + (-1.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - 1.67660539e+04 * invT) * 0.0059055583114828; // species 46: S3XC12H25 result += y[46] * - (-2.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + + (-1.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - 1.67660539e+04 * invT) * 0.0059055583114828; } else { // species 45: SXC12H25 result += y[45] * - (+3.69688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + + (+3.79688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - 3.12144988e+04 * invT) * 0.0059055583114828; // species 46: S3XC12H25 result += y[46] * - (+3.69688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + + (+3.79688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - 3.12144988e+04 * invT) * 0.0059055583114828; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[53]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[53]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 53; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - sbml = result * 8.31446261815324e+07; + ubml = result * RT; } -// get mixture entropy in mass units +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[53]; // temporary storage - amrex::Real x[53]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 53; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (170.340000 * YOW); - x[1] = y[1] / (1.008000 * YOW); - x[2] = y[2] / (15.999000 * YOW); - x[3] = y[3] / (17.007000 * YOW); - x[4] = y[4] / (33.006000 * YOW); - x[5] = y[5] / (2.016000 * YOW); - x[6] = y[6] / (18.015000 * YOW); - x[7] = y[7] / (34.014000 * YOW); - x[8] = y[8] / (31.998000 * YOW); - x[9] = y[9] / (14.027000 * YOW); - x[10] = y[10] / (14.027000 * YOW); - x[11] = y[11] / (15.035000 * YOW); - x[12] = y[12] / (16.043000 * YOW); - x[13] = y[13] / (29.018000 * YOW); - x[14] = y[14] / (30.026000 * YOW); - x[15] = y[15] / (31.034000 * YOW); - x[16] = y[16] / (28.010000 * YOW); - x[17] = y[17] / (44.009000 * YOW); - x[18] = y[18] / (26.038000 * YOW); - x[19] = y[19] / (27.046000 * YOW); - x[20] = y[20] / (28.054000 * YOW); - x[21] = y[21] / (29.062000 * YOW); - x[22] = y[22] / (30.070000 * YOW); - x[23] = y[23] / (43.045000 * YOW); - x[24] = y[24] / (41.073000 * YOW); - x[25] = y[25] / (42.081000 * YOW); - x[26] = y[26] / (43.089000 * YOW); - x[27] = y[27] / (56.064000 * YOW); - x[28] = y[28] / (55.100000 * YOW); - x[29] = y[29] / (56.108000 * YOW); - x[30] = y[30] / (57.116000 * YOW); - x[31] = y[31] / (69.127000 * YOW); - x[32] = y[32] / (70.135000 * YOW); - x[33] = y[33] / (71.143000 * YOW); - x[34] = y[34] / (84.162000 * YOW); - x[35] = y[35] / (85.170000 * YOW); - x[36] = y[36] / (98.189000 * YOW); - x[37] = y[37] / (99.197000 * YOW); - x[38] = y[38] / (112.216000 * YOW); - x[39] = y[39] / (113.224000 * YOW); - x[40] = y[40] / (126.243000 * YOW); - x[41] = y[41] / (127.251000 * YOW); - x[42] = y[42] / (140.270000 * YOW); - x[43] = y[43] / (141.278000 * YOW); - x[44] = y[44] / (169.332000 * YOW); - x[45] = y[45] / (169.332000 * YOW); - x[46] = y[46] / (169.332000 * YOW); - x[47] = y[47] / (168.324000 * YOW); - x[48] = y[48] / (201.330000 * YOW); - x[49] = y[49] / (201.330000 * YOW); - x[50] = y[50] / (233.328000 * YOW); - x[51] = y[51] / (216.321000 * YOW); - x[52] = y[52] / (28.014000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 53; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); - } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; -} + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; -// get temperature given internal energy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; - } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); - } - for (int i = 0; i < maxiter; ++i) { - CKUBMS(t1, y, e1); - CKCVBS(t1, y, cv); - dt = (e - e1) / cv; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + result += + y[0] * + (-3.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + + 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - 4.00654253e+04 * invT) * + 0.0058706117177410; + // species 47: C12H24 + result += + y[47] * + (-3.96342681e+00 + 7.19961800e-02 * T - 3.20461338e-05 * T2 + + 8.25436183e-09 * T3 - 9.24796380e-13 * T4 - 2.46345299e+04 * invT) * + 0.0059409234571422; + } else { + // species 0: NC12H26 + result += + y[0] * + (+3.75095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - 5.48843465e+04 * invT) * + 0.0058706117177410; + // species 47: C12H24 + result += + y[47] * + (+3.64002111e+01 + 2.63115377e-02 * T - 5.95414397e-06 * T2 + + 6.89874658e-10 * T3 - 3.19124998e-14 * T4 - 3.89405962e+04 * invT) * + 0.0059409234571422; } - t = t1; - ierr = 0; -} -// get temperature given enthalpy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_HY( - const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real h1, hmin, hmax, cp, t1, dt; - CKHBMS(tmin, y, hmin); - CKHBMS(tmax, y, hmax); + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H + result += + y[1] * + (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; + // species 2: O + result += + y[2] * + (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * + 0.0625039064941559; + // species 3: OH + result += + y[3] * + (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * + 0.0587993179279120; + // species 4: HO2 + result += + y[4] * + (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * + 0.0302975216627280; + // species 5: H2 + result += + y[5] * + (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * + 0.4960317460317460; + // species 6: H2O + result += + y[6] * + (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * + 0.0555092978073827; + // species 7: H2O2 + result += + y[7] * + (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * + 0.0293996589639560; + // species 8: O2 + result += + y[8] * + (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * + 0.0312519532470779; + // species 9: CH2 + result += + y[9] * + (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * + 0.0712910814857061; + // species 10: CH2* + result += + y[10] * + (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * + 0.0712910814857061; + // species 11: CH3 + result += + y[11] * + (+2.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - + 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * + 0.0665114732291320; + // species 12: CH4 + result += + y[12] * + (+4.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - + 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * + 0.0623324814560868; + // species 13: HCO + result += + y[13] * + (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * + 0.0344613688055690; + // species 14: CH2O + result += + y[14] * + (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * + 0.0333044694598015; + // species 15: CH3O + result += + y[15] * + (+2.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - + 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * + 0.0322227234645872; + // species 16: CO + result += + y[16] * + (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * + 0.0357015351660121; + // species 17: CO2 + result += + y[17] * + (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * + 0.0227226249176305; + // species 18: C2H2 + result += + y[18] * + (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * + 0.0384054074813734; + // species 19: C2H3 + result += + y[19] * + (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * + 0.0369740442209569; + // species 20: C2H4 + result += + y[20] * + (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * + 0.0356455407428531; + // species 21: C2H5 + result += + y[21] * + (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * + 0.0344091941366733; + // species 22: C2H6 + result += + y[22] * + (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * + 0.0332557366145660; + // species 23: CH2CHO + result += + y[23] * + (+2.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - + 1.78964578e-09 * T3 + 5.73477020e-13 * T4 + 6.20000000e+01 * invT) * + 0.0232315019165989; + // species 24: aC3H5 + result += + y[24] * + (+3.63183500e-01 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - + 8.33888875e-09 * T3 + 3.16931420e-12 * T4 + 1.92456290e+04 * invT) * + 0.0243468945535997; + // species 25: C3H6 + result += + y[25] * + (+4.93307000e-01 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - + 4.17228000e-09 * T3 + 1.43162920e-12 * T4 + 1.07482600e+03 * invT) * + 0.0237636938285687; + // species 26: nC3H7 + result += + y[26] * + (+4.91173000e-02 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - + 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * + 0.0232077792476038; + // species 27: C2H3CHO + result += + y[27] * + (+2.71349800e-01 + 1.31155270e-02 * T - 3.09707683e-06 * T2 - + 1.19593180e-09 * T3 + 6.69610860e-13 * T4 - 9.33573440e+03 * invT) * + 0.0178367579908676; + // species 28: C4H7 + result += + y[28] * + (-2.55505680e-01 + 1.98394285e-02 * T - 7.63269533e-06 * T2 + + 5.33824325e-10 * T3 + 4.61927500e-13 * T4 + 2.26533280e+04 * invT) * + 0.0181488203266788; + // species 29: C4H81 + result += + y[29] * + (+1.81138000e-01 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - + 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT) * + 0.0178227703714265; + // species 30: pC4H9 + result += + y[30] * + (+2.08704200e-01 + 1.91487485e-02 * T - 2.42201697e-06 * T2 - + 3.85713675e-09 * T3 + 1.73718870e-12 * T4 + 7.32210400e+03 * invT) * + 0.0175082288675678; + // species 31: C5H9 + result += + y[31] * + (-3.41901110e+00 + 2.02151945e-02 * T + 2.26007797e-06 * T2 - + 8.43118550e-09 * T3 + 3.02334260e-12 * T4 + 2.81218870e+03 * invT) * + 0.0144661275623128; + // species 48: C12H25O2 + result += + y[48] * + (+4.31404000e+00 + 4.46936500e-02 * T + 4.84503333e-06 * T2 - + 1.87312500e-08 * T3 + 6.70650000e-12 * T4 - 2.98918000e+04 * invT) * + 0.0049669696518154; + // species 49: C12OOH + result += + y[49] * + (+4.15231000e+00 + 4.98956500e-02 * T - 6.02116667e-06 * T2 - + 1.04608750e-08 * T3 + 4.45572000e-12 * T4 - 2.38380000e+04 * invT) * + 0.0049669696518154; + // species 50: O2C12H24OOH + result += + y[50] * + (-5.18028000e-01 + 7.25100000e-02 * T - 3.33102667e-05 * T2 + + 6.51055000e-09 * T3 + 2.38716000e-13 * T4 - 4.16875000e+04 * invT) * + 0.0042858122471371; + // species 51: OC12H23OOH + result += + y[51] * + (+7.80733000e+00 + 3.25311500e-02 * T + 2.31686000e-05 * T2 - + 3.17262500e-08 * T3 + 1.02198200e-11 * T4 - 6.65361000e+04 * invT) * + 0.0046227596950828; + // species 52: N2 + result += + y[52] * + (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * + 0.0356964374955379; + } else { + // species 1: H + result += + y[1] * + (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; + // species 2: O + result += + y[2] * + (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * + 0.0625039064941559; + // species 3: OH + result += + y[3] * + (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * + 0.0587993179279120; + // species 4: HO2 + result += + y[4] * + (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * + 0.0302975216627280; + // species 5: H2 + result += + y[5] * + (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * + 0.4960317460317460; + // species 6: H2O + result += + y[6] * + (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * + 0.0555092978073827; + // species 7: H2O2 + result += + y[7] * + (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * + 0.0293996589639560; + // species 8: O2 + result += + y[8] * + (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * + 0.0312519532470779; + // species 9: CH2 + result += + y[9] * + (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * + 0.0712910814857061; + // species 10: CH2* + result += + y[10] * + (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * + 0.0712910814857061; + // species 11: CH3 + result += + y[11] * + (+1.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + + 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * + 0.0665114732291320; + // species 12: CH4 + result += + y[12] * + (-9.25148505e-01 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + + 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * + 0.0623324814560868; + // species 13: HCO + result += + y[13] * + (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * + 0.0344613688055690; + // species 14: CH2O + result += + y[14] * + (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * + 0.0333044694598015; + // species 15: CH3O + result += + y[15] * + (+3.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + + 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * + 0.0322227234645872; + // species 16: CO + result += + y[16] * + (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * + 0.0357015351660121; + // species 17: CO2 + result += + y[17] * + (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * + 0.0227226249176305; + // species 18: C2H2 + result += + y[18] * + (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * + 0.0384054074813734; + // species 19: C2H3 + result += + y[19] * + (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * + 0.0369740442209569; + // species 20: C2H4 + result += + y[20] * + (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * + 0.0356455407428531; + // species 21: C2H5 + result += + y[21] * + (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * + 0.0344091941366733; + // species 22: C2H6 + result += + y[22] * + (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * + 0.0332557366145660; + // species 23: CH2CHO + result += + y[23] * + (+4.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + + 1.01757603e-10 * T3 - 4.35203420e-15 * T4 - 9.69500000e+02 * invT) * + 0.0232315019165989; + // species 24: aC3H5 + result += + y[24] * + (+5.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + + 2.77020025e-10 * T3 - 1.80727774e-14 * T4 + 1.74824490e+04 * invT) * + 0.0243468945535997; + // species 25: C3H6 + result += + y[25] * + (+5.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + + 1.80300550e-10 * T3 - 7.53240800e-15 * T4 - 9.23570300e+02 * invT) * + 0.0237636938285687; + // species 26: nC3H7 + result += + y[26] * + (+6.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + + 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * + 0.0232077792476038; + // species 27: C2H3CHO + result += + y[27] * + (+4.81118680e+00 + 8.55712800e-03 * T - 2.49447203e-06 * T2 + + 3.56306225e-10 * T3 - 1.83493682e-14 * T4 - 1.07840540e+04 * invT) * + 0.0178367579908676; + // species 28: C4H7 + result += + y[28] * + (+6.01348350e+00 + 1.13172790e-02 * T - 3.08484900e-06 * T2 + + 4.20198175e-10 * T3 - 2.08172340e-14 * T4 + 2.09550080e+04 * invT) * + 0.0181488203266788; + // species 29: C4H81 + result += + y[29] * + (+1.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + + 8.27241550e-10 * T3 - 5.07220900e-14 * T4 - 2.13972310e+03 * invT) * + 0.0178227703714265; + // species 30: pC4H9 + result += + y[30] * + (+7.68223950e+00 + 1.18455355e-02 * T - 2.53162883e-06 * T2 + + 1.66067840e-10 * T3 + 1.09690272e-14 * T4 + 4.96440580e+03 * invT) * + 0.0175082288675678; + // species 31: C5H9 + result += + y[31] * + (+9.13864000e+00 + 1.13570690e-02 * T - 2.59701543e-06 * T2 + + 2.96913050e-10 * T3 - 1.31864896e-14 * T4 - 1.72183590e+03 * invT) * + 0.0144661275623128; + // species 48: C12H25O2 + result += + y[48] * + (+2.74782000e+01 + 2.68769500e-02 * T - 5.60620000e-06 * T2 + + 6.28417500e-10 * T3 - 2.94416000e-14 * T4 - 3.74118000e+04 * invT) * + 0.0049669696518154; + // species 49: C12OOH + result += + y[49] * + (+2.82019000e+01 + 2.57958500e-02 * T - 5.24423333e-06 * T2 + + 5.75765000e-10 * T3 - 2.65280000e-14 * T4 - 3.11192000e+04 * invT) * + 0.0049669696518154; + // species 50: O2C12H24OOH + result += + y[50] * + (+3.40907000e+01 + 2.55295000e-02 * T - 5.14483333e-06 * T2 + + 5.61567500e-10 * T3 - 2.57802000e-14 * T4 - 5.12675000e+04 * invT) * + 0.0042858122471371; + // species 51: OC12H23OOH + result += + y[51] * + (+2.26731000e+01 + 3.08196000e-02 * T - 6.99453333e-06 * T2 + + 8.32915000e-10 * T3 - 4.07180000e-14 * T4 - 7.18258000e+04 * invT) * + 0.0046227596950828; + // species 52: N2 + result += + y[52] * + (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 32: C5H10 + result += + y[32] * + (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * + 0.0142582162971412; + // species 34: C6H12 + result += + y[34] * + (-2.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + + 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - 7.34368617e+03 * invT) * + 0.0118818469142844; + // species 36: C7H14 + result += + y[36] * + (-2.67720549e+00 + 4.12305800e-02 * T - 1.82168036e-05 * T2 + + 4.69655757e-09 * T3 - 5.31475966e-13 * T4 - 1.02168601e+04 * invT) * + 0.0101844402122437; + // species 38: C8H16 + result += + y[38] * + (-2.89226915e+00 + 4.73033178e-02 * T - 2.09128507e-05 * T2 + + 5.37895772e-09 * T3 - 6.05437366e-13 * T4 - 1.31074559e+04 * invT) * + 0.0089113851857133; + // species 40: C9H18 + result += + y[40] * + (-3.16108263e+00 + 5.34791485e-02 * T - 2.36991081e-05 * T2 + + 6.09927692e-09 * T3 - 6.85543094e-13 * T4 - 1.59890847e+04 * invT) * + 0.0079212312761896; + // species 42: C10H20 + result += + y[42] * + (-3.42901688e+00 + 5.96527990e-02 * T - 2.64829675e-05 * T2 + + 6.81841490e-09 * T3 - 7.65436746e-13 * T4 - 1.88708365e+04 * invT) * + 0.0071291081485706; + } else { + // species 32: C5H10 + result += + y[32] * + (+1.35851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + + 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * + 0.0142582162971412; + // species 34: C6H12 + result += + y[34] * + (+1.68337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + + 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - 1.42062860e+04 * invT) * + 0.0118818469142844; + // species 36: C7H14 + result += + y[36] * + (+2.00898039e+01 + 1.55303939e-02 * T - 3.52149310e-06 * T2 + + 4.08514450e-10 * T3 - 1.89119644e-14 * T4 - 1.83260065e+04 * invT) * + 0.0101844402122437; + // species 38: C8H16 + result += + y[38] * + (+2.33540125e+01 + 1.76833231e-02 * T - 4.00694627e-06 * T2 + + 4.64637633e-10 * T3 - 2.15044524e-14 * T4 - 2.24485674e+04 * invT) * + 0.0089113851857133; + // species 40: C9H18 + result += + y[40] * + (+2.66142176e+01 + 1.98412643e-02 * T - 4.49398153e-06 * T2 + + 5.20976130e-10 * T3 - 2.41078588e-14 * T4 - 2.65709061e+04 * invT) * + 0.0079212312761896; + // species 42: C10H20 + result += + y[42] * + (+2.98753903e+01 + 2.19985763e-02 * T - 4.98085100e-06 * T2 + + 5.77294195e-10 * T3 - 2.67102954e-14 * T4 - 3.06937307e+04 * invT) * + 0.0071291081485706; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 33: PXC5H11 + result += + y[33] * + (-9.47561592e-01 + 2.80398479e-02 * T - 1.10515268e-05 * T2 + + 2.44383445e-09 * T3 - 2.28019320e-13 * T4 + 4.71611460e+03 * invT) * + 0.0140561966743039; + // species 35: PXC6H13 + result += + y[35] * + (-1.20487147e+00 + 3.41900636e-02 * T - 1.38149304e-05 * T2 + + 3.15389505e-09 * T3 - 3.06240116e-13 * T4 + 1.83280393e+03 * invT) * + 0.0117412234354820; + // species 37: PXC7H15 + result += + y[37] * + (-1.49957041e+00 + 4.04413234e-02 * T - 1.66844251e-05 * T2 + + 3.91373270e-09 * T3 - 3.93232454e-13 * T4 - 1.04590223e+03 * invT) * + 0.0100809500287307; + // species 39: PXC8H17 + result += + y[39] * + (-1.77275944e+00 + 4.66274853e-02 * T - 1.94815748e-05 * T2 + + 4.63925535e-09 * T3 - 4.74254966e-13 * T4 - 3.92689511e+03 * invT) * + 0.0088320497421041; + // species 41: PXC9H19 + result += + y[41] * + (-2.04387292e+00 + 5.28086415e-02 * T - 2.22733324e-05 * T2 + + 5.36215415e-09 * T3 - 5.54808550e-13 * T4 - 6.80818512e+03 * invT) * + 0.0078584844126962; + // species 43: PXC10H21 + result += + y[43] * + (-2.31358348e+00 + 5.89864065e-02 * T - 2.50614360e-05 * T2 + + 6.08327765e-09 * T3 - 6.35045704e-13 * T4 - 9.68967550e+03 * invT) * + 0.0070782428969833; + // species 44: PXC12H25 + result += + y[44] * + (-2.85028741e+00 + 7.13353540e-02 * T - 3.06305518e-05 * T2 + + 7.52208480e-09 * T3 - 7.94908600e-13 * T4 - 1.54530435e+04 * invT) * + 0.0059055583114828; + } else { + // species 33: PXC5H11 + result += + y[33] * + (+1.42977446e+01 + 1.19867655e-02 * T - 2.72797649e-06 * T2 + + 3.17207690e-10 * T3 - 1.47081811e-14 * T4 - 9.80712307e+02 * invT) * + 0.0140561966743039; + // species 35: PXC6H13 + result += + y[35] * + (+1.75385470e+01 + 1.41553981e-02 * T - 3.21769082e-06 * T2 + + 3.73868963e-10 * T3 - 1.73267213e-14 * T4 - 5.09299041e+03 * invT) * + 0.0117412234354820; + // species 37: PXC7H15 + result += + y[37] * + (+2.07940709e+01 + 1.63140122e-02 * T - 3.70460813e-06 * T2 + + 4.30167870e-10 * T3 - 1.99273400e-14 * T4 - 9.20938221e+03 * invT) * + 0.0100809500287307; + // species 39: PXC8H17 + result += + y[39] * + (+2.40510356e+01 + 1.84740081e-02 * T - 4.19217547e-06 * T2 + + 4.86571022e-10 * T3 - 2.25337796e-14 * T4 - 1.33300535e+04 * invT) * + 0.0088320497421041; + // species 41: PXC9H19 + result += + y[41] * + (+2.73097514e+01 + 2.06328672e-02 * T - 4.67944297e-06 * T2 + + 5.42937177e-10 * T3 - 2.51384614e-14 * T4 - 1.74516030e+04 * invT) * + 0.0078584844126962; + // species 43: PXC10H21 + result += + y[43] * + (+3.05697160e+01 + 2.27909202e-02 * T - 5.16649883e-06 * T2 + + 5.99277332e-10 * T3 - 2.77419118e-14 * T4 - 2.15737832e+04 * invT) * + 0.0070782428969833; + // species 44: PXC12H25 + result += + y[44] * + (+3.70921885e+01 + 2.71053924e-02 * T - 6.14018390e-06 * T2 + + 7.11905433e-10 * T3 - 3.29463496e-14 * T4 - 2.98194375e+04 * invT) * + 0.0059055583114828; + } + + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 45: SXC12H25 + result += + y[45] * + (-2.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + + 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - 1.67660539e+04 * invT) * + 0.0059055583114828; + // species 46: S3XC12H25 + result += + y[46] * + (-2.36787089e+00 + 6.86776740e-02 * T - 2.74692053e-05 * T2 + + 5.91053905e-09 * T3 - 4.94871864e-13 * T4 - 1.67660539e+04 * invT) * + 0.0059055583114828; + } else { + // species 45: SXC12H25 + result += + y[45] * + (+3.69688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + + 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - 3.12144988e+04 * invT) * + 0.0059055583114828; + // species 46: S3XC12H25 + result += + y[46] * + (+3.69688268e+01 + 2.69359732e-02 * T - 6.07237543e-06 * T2 + + 7.01936257e-10 * T3 - 3.24216840e-14 * T4 - 3.12144988e+04 * invT) * + 0.0059055583114828; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[53]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 53; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[53]; // temporary storage + amrex::Real x[53]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 53; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (170.340000 * YOW); + x[1] = y[1] / (1.008000 * YOW); + x[2] = y[2] / (15.999000 * YOW); + x[3] = y[3] / (17.007000 * YOW); + x[4] = y[4] / (33.006000 * YOW); + x[5] = y[5] / (2.016000 * YOW); + x[6] = y[6] / (18.015000 * YOW); + x[7] = y[7] / (34.014000 * YOW); + x[8] = y[8] / (31.998000 * YOW); + x[9] = y[9] / (14.027000 * YOW); + x[10] = y[10] / (14.027000 * YOW); + x[11] = y[11] / (15.035000 * YOW); + x[12] = y[12] / (16.043000 * YOW); + x[13] = y[13] / (29.018000 * YOW); + x[14] = y[14] / (30.026000 * YOW); + x[15] = y[15] / (31.034000 * YOW); + x[16] = y[16] / (28.010000 * YOW); + x[17] = y[17] / (44.009000 * YOW); + x[18] = y[18] / (26.038000 * YOW); + x[19] = y[19] / (27.046000 * YOW); + x[20] = y[20] / (28.054000 * YOW); + x[21] = y[21] / (29.062000 * YOW); + x[22] = y[22] / (30.070000 * YOW); + x[23] = y[23] / (43.045000 * YOW); + x[24] = y[24] / (41.073000 * YOW); + x[25] = y[25] / (42.081000 * YOW); + x[26] = y[26] / (43.089000 * YOW); + x[27] = y[27] / (56.064000 * YOW); + x[28] = y[28] / (55.100000 * YOW); + x[29] = y[29] / (56.108000 * YOW); + x[30] = y[30] / (57.116000 * YOW); + x[31] = y[31] / (69.127000 * YOW); + x[32] = y[32] / (70.135000 * YOW); + x[33] = y[33] / (71.143000 * YOW); + x[34] = y[34] / (84.162000 * YOW); + x[35] = y[35] / (85.170000 * YOW); + x[36] = y[36] / (98.189000 * YOW); + x[37] = y[37] / (99.197000 * YOW); + x[38] = y[38] / (112.216000 * YOW); + x[39] = y[39] / (113.224000 * YOW); + x[40] = y[40] / (126.243000 * YOW); + x[41] = y[41] / (127.251000 * YOW); + x[42] = y[42] / (140.270000 * YOW); + x[43] = y[43] / (141.278000 * YOW); + x[44] = y[44] / (169.332000 * YOW); + x[45] = y[45] / (169.332000 * YOW); + x[46] = y[46] / (169.332000 * YOW); + x[47] = y[47] / (168.324000 * YOW); + x[48] = y[48] / (201.330000 * YOW); + x[49] = y[49] / (201.330000 * YOW); + x[50] = y[50] / (233.328000 * YOW); + x[51] = y[51] / (216.321000 * YOW); + x[52] = y[52] / (28.014000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 53; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); if (h < hmin) { // Linear Extrapolation below tmin CKCPBS(tmin, y, cp); @@ -14147,543 +14499,191 @@ CKWXP( } // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[53]; // temporary storage - - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 53; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); - } - - // call productionRate - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[53]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 170.340000; // NC12H26 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 17.007000; // OH - XW += x[4] * 33.006000; // HO2 - XW += x[5] * 2.016000; // H2 - XW += x[6] * 18.015000; // H2O - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 31.998000; // O2 - XW += x[9] * 14.027000; // CH2 - XW += x[10] * 14.027000; // CH2* - XW += x[11] * 15.035000; // CH3 - XW += x[12] * 16.043000; // CH4 - XW += x[13] * 29.018000; // HCO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 31.034000; // CH3O - XW += x[16] * 28.010000; // CO - XW += x[17] * 44.009000; // CO2 - XW += x[18] * 26.038000; // C2H2 - XW += x[19] * 27.046000; // C2H3 - XW += x[20] * 28.054000; // C2H4 - XW += x[21] * 29.062000; // C2H5 - XW += x[22] * 30.070000; // C2H6 - XW += x[23] * 43.045000; // CH2CHO - XW += x[24] * 41.073000; // aC3H5 - XW += x[25] * 42.081000; // C3H6 - XW += x[26] * 43.089000; // nC3H7 - XW += x[27] * 56.064000; // C2H3CHO - XW += x[28] * 55.100000; // C4H7 - XW += x[29] * 56.108000; // C4H81 - XW += x[30] * 57.116000; // pC4H9 - XW += x[31] * 69.127000; // C5H9 - XW += x[32] * 70.135000; // C5H10 - XW += x[33] * 71.143000; // PXC5H11 - XW += x[34] * 84.162000; // C6H12 - XW += x[35] * 85.170000; // PXC6H13 - XW += x[36] * 98.189000; // C7H14 - XW += x[37] * 99.197000; // PXC7H15 - XW += x[38] * 112.216000; // C8H16 - XW += x[39] * 113.224000; // PXC8H17 - XW += x[40] * 126.243000; // C9H18 - XW += x[41] * 127.251000; // PXC9H19 - XW += x[42] * 140.270000; // C10H20 - XW += x[43] * 141.278000; // PXC10H21 - XW += x[44] * 169.332000; // PXC12H25 - XW += x[45] * 169.332000; // SXC12H25 - XW += x[46] * 169.332000; // S3XC12H25 - XW += x[47] * 168.324000; // C12H24 - XW += x[48] * 201.330000; // C12H25O2 - XW += x[49] * 201.330000; // C12OOH - XW += x[50] * 233.328000; // O2C12H24OOH - XW += x[51] * 216.321000; // OC12H23OOH - XW += x[52] * 28.014000; // N2 - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 53; ++id) { - c[id] = x[id] * ROW; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // NC12H26 - kcharge[1] = 0; // H - kcharge[2] = 0; // O - kcharge[3] = 0; // OH - kcharge[4] = 0; // HO2 - kcharge[5] = 0; // H2 - kcharge[6] = 0; // H2O - kcharge[7] = 0; // H2O2 - kcharge[8] = 0; // O2 - kcharge[9] = 0; // CH2 - kcharge[10] = 0; // CH2* - kcharge[11] = 0; // CH3 - kcharge[12] = 0; // CH4 - kcharge[13] = 0; // HCO - kcharge[14] = 0; // CH2O - kcharge[15] = 0; // CH3O - kcharge[16] = 0; // CO - kcharge[17] = 0; // CO2 - kcharge[18] = 0; // C2H2 - kcharge[19] = 0; // C2H3 - kcharge[20] = 0; // C2H4 - kcharge[21] = 0; // C2H5 - kcharge[22] = 0; // C2H6 - kcharge[23] = 0; // CH2CHO - kcharge[24] = 0; // aC3H5 - kcharge[25] = 0; // C3H6 - kcharge[26] = 0; // nC3H7 - kcharge[27] = 0; // C2H3CHO - kcharge[28] = 0; // C4H7 - kcharge[29] = 0; // C4H81 - kcharge[30] = 0; // pC4H9 - kcharge[31] = 0; // C5H9 - kcharge[32] = 0; // C5H10 - kcharge[33] = 0; // PXC5H11 - kcharge[34] = 0; // C6H12 - kcharge[35] = 0; // PXC6H13 - kcharge[36] = 0; // C7H14 - kcharge[37] = 0; // PXC7H15 - kcharge[38] = 0; // C8H16 - kcharge[39] = 0; // PXC8H17 - kcharge[40] = 0; // C9H18 - kcharge[41] = 0; // PXC9H19 - kcharge[42] = 0; // C10H20 - kcharge[43] = 0; // PXC10H21 - kcharge[44] = 0; // PXC12H25 - kcharge[45] = 0; // SXC12H25 - kcharge[46] = 0; // S3XC12H25 - kcharge[47] = 0; // C12H24 - kcharge[48] = 0; // C12H25O2 - kcharge[49] = 0; // C12OOH - kcharge[50] = 0; // O2C12H24OOH - kcharge[51] = 0; // OC12H23OOH - kcharge[52] = 0; // N2 -} - -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ - - int kchrg[53]; - CKCHRG(kchrg); + productionRate(wdot, c, T); + // convert to chemkin units for (int id = 0; id < 53; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); + wdot[id] *= 1.0e-6; } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +// Returns the molar production rate of species +// Given rho, T, and mass fractions AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) { - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = +1.47237711e-01 - 1.88794054e-04 * T + 9.22323804e-08 * T2 - - 1.61440892e-11 * T3; - // species 47: C12H24 - species[47] = +1.43992360e-01 - 1.92276803e-04 * T + 9.90523419e-08 * T2 - - 1.84959276e-11 * T3; - } else { - // species 0: NC12H26 - species[0] = +5.63550048e-02 - 3.82986400e-05 * T + 8.88074586e-09 * T2 - - 6.84976600e-13 * T3; - // species 47: C12H24 - species[47] = +5.26230753e-02 - 3.57248638e-05 * T + 8.27849589e-09 * T2 - - 6.38249996e-13 * T3; - } + amrex::Real c[53]; // temporary storage - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 3: OH - species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; - // species 4: HO2 - species[4] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 5: H2 - species[5] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 6: H2O - species[6] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 7: H2O2 - species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; - // species 8: O2 - species[8] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 9: CH2 - species[9] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; - // species 10: CH2* - species[10] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; - // species 11: CH3 - species[11] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; - // species 12: CH4 - species[12] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 13: HCO - species[13] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; - // species 14: CH2O - species[14] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 15: CH3O - species[15] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + - 7.46353680e-11 * T3; - // species 16: CO - species[16] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 17: CO2 - species[17] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 18: C2H2 - species[18] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; - // species 19: C2H3 - species[19] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; - // species 20: C2H4 - species[20] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; - // species 21: C2H5 - species[21] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; - // species 22: C2H6 - species[22] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; - // species 23: CH2CHO - species[23] = +1.07385740e-02 + 3.78298500e-06 * T - 2.14757493e-08 * T2 + - 1.14695404e-11 * T3; - // species 24: aC3H5 - species[24] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + - 6.33862840e-11 * T3; - // species 25: C3H6 - species[25] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + - 2.86325840e-11 * T3; - // species 26: nC3H7 - species[26] = +2.60089730e-02 + 4.70850320e-06 * T - 5.87853960e-08 * T2 + - 3.74880828e-11 * T3; - // species 27: C2H3CHO - species[27] = +2.62310540e-02 - 1.85824610e-05 * T - 1.43511816e-08 * T2 + - 1.33922172e-11 * T3; - // species 28: C4H7 - species[28] = +3.96788570e-02 - 4.57961720e-05 * T + 6.40589190e-09 * T2 + - 9.23855000e-12 * T3; - // species 29: C4H81 - species[29] = +3.08533800e-02 + 1.01730494e-05 * T - 7.39646640e-08 * T2 + - 4.44407720e-11 * T3; - // species 30: pC4H9 - species[30] = +3.82974970e-02 - 1.45321018e-05 * T - 4.62856410e-08 * T2 + - 3.47437740e-11 * T3; - // species 31: C5H9 - species[31] = +4.04303890e-02 + 1.35604678e-05 * T - 1.01174226e-07 * T2 + - 6.04668520e-11 * T3; - // species 48: C12H25O2 - species[48] = +8.93873000e-02 + 2.90702000e-05 * T - 2.24775000e-07 * T2 + - 1.34130000e-10 * T3; - // species 49: C12OOH - species[49] = +9.97913000e-02 - 3.61270000e-05 * T - 1.25530500e-07 * T2 + - 8.91144000e-11 * T3; - // species 50: O2C12H24OOH - species[50] = +1.45020000e-01 - 1.99861600e-04 * T + 7.81266000e-08 * T2 + - 4.77432000e-12 * T3; - // species 51: OC12H23OOH - species[51] = +6.50623000e-02 + 1.39011600e-04 * T - 3.80715000e-07 * T2 + - 2.04396400e-10 * T3; - // species 52: N2 - species[52] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 3: OH - species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; - // species 4: HO2 - species[4] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 5: H2 - species[5] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 6: H2O - species[6] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 7: H2O2 - species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; - // species 8: O2 - species[8] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 9: CH2 - species[9] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; - // species 10: CH2* - species[10] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; - // species 11: CH3 - species[11] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; - // species 12: CH4 - species[12] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 13: HCO - species[13] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; - // species 14: CH2O - species[14] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 15: CH3O - species[15] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - - 1.05414839e-13 * T3; - // species 16: CO - species[16] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 17: CO2 - species[17] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 18: C2H2 - species[18] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; - // species 19: C2H3 - species[19] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; - // species 20: C2H4 - species[20] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; - // species 21: C2H5 - species[21] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; - // species 22: C2H6 - species[22] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; - // species 23: CH2CHO - species[23] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - - 8.70406840e-14 * T3; - // species 24: aC3H5 - species[24] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - - 3.61455548e-13 * T3; - // species 25: C3H6 - species[25] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - - 1.50648160e-13 * T3; - // species 26: nC3H7 - species[26] = +1.60314850e-02 - 1.05440476e-05 * T + 2.27665056e-09 * T2 - - 1.55450876e-13 * T3; - // species 27: C2H3CHO - species[27] = +1.71142560e-02 - 1.49668322e-05 * T + 4.27567470e-09 * T2 - - 3.66987364e-13 * T3; - // species 28: C4H7 - species[28] = +2.26345580e-02 - 1.85090940e-05 * T + 5.04237810e-09 * T2 - - 4.16344680e-13 * T3; - // species 29: C4H81 - species[29] = +3.43505070e-02 - 3.17663940e-05 * T + 9.92689860e-09 * T2 - - 1.01444180e-12 * T3; - // species 30: pC4H9 - species[30] = +2.36910710e-02 - 1.51897730e-05 * T + 1.99281408e-09 * T2 + - 2.19380544e-13 * T3; - // species 31: C5H9 - species[31] = +2.27141380e-02 - 1.55820926e-05 * T + 3.56295660e-09 * T2 - - 2.63729792e-13 * T3; - // species 48: C12H25O2 - species[48] = +5.37539000e-02 - 3.36372000e-05 * T + 7.54101000e-09 * T2 - - 5.88832000e-13 * T3; - // species 49: C12OOH - species[49] = +5.15917000e-02 - 3.14654000e-05 * T + 6.90918000e-09 * T2 - - 5.30560000e-13 * T3; - // species 50: O2C12H24OOH - species[50] = +5.10590000e-02 - 3.08690000e-05 * T + 6.73881000e-09 * T2 - - 5.15604000e-13 * T3; - // species 51: OC12H23OOH - species[51] = +6.16392000e-02 - 4.19672000e-05 * T + 9.99498000e-09 * T2 - - 8.14360000e-13 * T3; - // species 52: N2 - species[52] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 53; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 32: C5H10 - species[32] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - - 7.18439156e-12 * T3; - // species 34: C6H12 - species[34] = +6.98655426e-02 - 9.18816044e-05 * T + 4.70902029e-08 * T2 - - 8.85184700e-12 * T3; - // species 36: C7H14 - species[36] = +8.24611601e-02 - 1.09300822e-04 * T + 5.63586909e-08 * T2 - - 1.06295193e-11 * T3; - // species 38: C8H16 - species[38] = +9.46066357e-02 - 1.25477104e-04 * T + 6.45474927e-08 * T2 - - 1.21087473e-11 * T3; - // species 40: C9H18 - species[40] = +1.06958297e-01 - 1.42194649e-04 * T + 7.31913231e-08 * T2 - - 1.37108619e-11 * T3; - // species 42: C10H20 - species[42] = +1.19305598e-01 - 1.58897805e-04 * T + 8.18209788e-08 * T2 - - 1.53087349e-11 * T3; - } else { - // species 32: C5H10 - species[32] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - - 2.73754056e-13 * T3; - // species 34: C6H12 - species[34] = +2.67377658e-02 - 1.82007355e-05 * T + 4.22459304e-09 * T2 - - 3.26049698e-13 * T3; - // species 36: C7H14 - species[36] = +3.10607878e-02 - 2.11289586e-05 * T + 4.90217340e-09 * T2 - - 3.78239288e-13 * T3; - // species 38: C8H16 - species[38] = +3.53666462e-02 - 2.40416776e-05 * T + 5.57565159e-09 * T2 - - 4.30089048e-13 * T3; - // species 40: C9H18 - species[40] = +3.96825287e-02 - 2.69638892e-05 * T + 6.25171356e-09 * T2 - - 4.82157176e-13 * T3; - // species 42: C10H20 - species[42] = +4.39971526e-02 - 2.98851060e-05 * T + 6.92753034e-09 * T2 - - 5.34205908e-13 * T3; + // call productionRate + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 53; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 33: PXC5H11 - species[33] = +5.60796958e-02 - 6.63091606e-05 * T + 2.93260134e-08 * T2 - - 4.56038640e-12 * T3; - // species 35: PXC6H13 - species[35] = +6.83801272e-02 - 8.28895824e-05 * T + 3.78467406e-08 * T2 - - 6.12480232e-12 * T3; - // species 37: PXC7H15 - species[37] = +8.08826467e-02 - 1.00106551e-04 * T + 4.69647924e-08 * T2 - - 7.86464908e-12 * T3; - // species 39: PXC8H17 - species[39] = +9.32549705e-02 - 1.16889449e-04 * T + 5.56710642e-08 * T2 - - 9.48509932e-12 * T3; - // species 41: PXC9H19 - species[41] = +1.05617283e-01 - 1.33639994e-04 * T + 6.43458498e-08 * T2 - - 1.10961710e-11 * T3; - // species 43: PXC10H21 - species[43] = +1.17972813e-01 - 1.50368616e-04 * T + 7.29993318e-08 * T2 - - 1.27009141e-11 * T3; - // species 44: PXC12H25 - species[44] = +1.42670708e-01 - 1.83783311e-04 * T + 9.02650176e-08 * T2 - - 1.58981720e-11 * T3; - } else { - // species 33: PXC5H11 - species[33] = +2.39735310e-02 - 1.63678590e-05 * T + 3.80649228e-09 * T2 - - 2.94163622e-13 * T3; - // species 35: PXC6H13 - species[35] = +2.83107962e-02 - 1.93061449e-05 * T + 4.48642755e-09 * T2 - - 3.46534426e-13 * T3; - // species 37: PXC7H15 - species[37] = +3.26280243e-02 - 2.22276488e-05 * T + 5.16201444e-09 * T2 - - 3.98546800e-13 * T3; - // species 39: PXC8H17 - species[39] = +3.69480162e-02 - 2.51530528e-05 * T + 5.83885227e-09 * T2 - - 4.50675592e-13 * T3; - // species 41: PXC9H19 - species[41] = +4.12657344e-02 - 2.80766578e-05 * T + 6.51524613e-09 * T2 - - 5.02769228e-13 * T3; - // species 43: PXC10H21 - species[43] = +4.55818403e-02 - 3.09989930e-05 * T + 7.19132799e-09 * T2 - - 5.54838236e-13 * T3; - // species 44: PXC12H25 - species[44] = +5.42107848e-02 - 3.68411034e-05 * T + 8.54286519e-09 * T2 - - 6.58926992e-13 * T3; +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[53]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 170.340000; // NC12H26 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 17.007000; // OH + XW += x[4] * 33.006000; // HO2 + XW += x[5] * 2.016000; // H2 + XW += x[6] * 18.015000; // H2O + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 31.998000; // O2 + XW += x[9] * 14.027000; // CH2 + XW += x[10] * 14.027000; // CH2* + XW += x[11] * 15.035000; // CH3 + XW += x[12] * 16.043000; // CH4 + XW += x[13] * 29.018000; // HCO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 31.034000; // CH3O + XW += x[16] * 28.010000; // CO + XW += x[17] * 44.009000; // CO2 + XW += x[18] * 26.038000; // C2H2 + XW += x[19] * 27.046000; // C2H3 + XW += x[20] * 28.054000; // C2H4 + XW += x[21] * 29.062000; // C2H5 + XW += x[22] * 30.070000; // C2H6 + XW += x[23] * 43.045000; // CH2CHO + XW += x[24] * 41.073000; // aC3H5 + XW += x[25] * 42.081000; // C3H6 + XW += x[26] * 43.089000; // nC3H7 + XW += x[27] * 56.064000; // C2H3CHO + XW += x[28] * 55.100000; // C4H7 + XW += x[29] * 56.108000; // C4H81 + XW += x[30] * 57.116000; // pC4H9 + XW += x[31] * 69.127000; // C5H9 + XW += x[32] * 70.135000; // C5H10 + XW += x[33] * 71.143000; // PXC5H11 + XW += x[34] * 84.162000; // C6H12 + XW += x[35] * 85.170000; // PXC6H13 + XW += x[36] * 98.189000; // C7H14 + XW += x[37] * 99.197000; // PXC7H15 + XW += x[38] * 112.216000; // C8H16 + XW += x[39] * 113.224000; // PXC8H17 + XW += x[40] * 126.243000; // C9H18 + XW += x[41] * 127.251000; // PXC9H19 + XW += x[42] * 140.270000; // C10H20 + XW += x[43] * 141.278000; // PXC10H21 + XW += x[44] * 169.332000; // PXC12H25 + XW += x[45] * 169.332000; // SXC12H25 + XW += x[46] * 169.332000; // S3XC12H25 + XW += x[47] * 168.324000; // C12H24 + XW += x[48] * 201.330000; // C12H25O2 + XW += x[49] * 201.330000; // C12OOH + XW += x[50] * 233.328000; // O2C12H24OOH + XW += x[51] * 216.321000; // OC12H23OOH + XW += x[52] * 28.014000; // N2 + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 53; ++id) { + c[id] = x[id] * ROW; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 45: SXC12H25 - species[45] = +1.37355348e-01 - 1.64815232e-04 * T + 7.09264686e-08 * T2 - - 9.89743728e-12 * T3; - // species 46: S3XC12H25 - species[46] = +1.37355348e-01 - 1.64815232e-04 * T + 7.09264686e-08 * T2 - - 9.89743728e-12 * T3; - } else { - // species 45: SXC12H25 - species[45] = +5.38719464e-02 - 3.64342526e-05 * T + 8.42323509e-09 * T2 - - 6.48433680e-13 * T3; - // species 46: S3XC12H25 - species[46] = +5.38719464e-02 - 3.64342526e-05 * T + 8.42323509e-09 * T2 - - 6.48433680e-13 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 53; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // NC12H26 + kcharge[1] = 0; // H + kcharge[2] = 0; // O + kcharge[3] = 0; // OH + kcharge[4] = 0; // HO2 + kcharge[5] = 0; // H2 + kcharge[6] = 0; // H2O + kcharge[7] = 0; // H2O2 + kcharge[8] = 0; // O2 + kcharge[9] = 0; // CH2 + kcharge[10] = 0; // CH2* + kcharge[11] = 0; // CH3 + kcharge[12] = 0; // CH4 + kcharge[13] = 0; // HCO + kcharge[14] = 0; // CH2O + kcharge[15] = 0; // CH3O + kcharge[16] = 0; // CO + kcharge[17] = 0; // CO2 + kcharge[18] = 0; // C2H2 + kcharge[19] = 0; // C2H3 + kcharge[20] = 0; // C2H4 + kcharge[21] = 0; // C2H5 + kcharge[22] = 0; // C2H6 + kcharge[23] = 0; // CH2CHO + kcharge[24] = 0; // aC3H5 + kcharge[25] = 0; // C3H6 + kcharge[26] = 0; // nC3H7 + kcharge[27] = 0; // C2H3CHO + kcharge[28] = 0; // C4H7 + kcharge[29] = 0; // C4H81 + kcharge[30] = 0; // pC4H9 + kcharge[31] = 0; // C5H9 + kcharge[32] = 0; // C5H10 + kcharge[33] = 0; // PXC5H11 + kcharge[34] = 0; // C6H12 + kcharge[35] = 0; // PXC6H13 + kcharge[36] = 0; // C7H14 + kcharge[37] = 0; // PXC7H15 + kcharge[38] = 0; // C8H16 + kcharge[39] = 0; // PXC8H17 + kcharge[40] = 0; // C9H18 + kcharge[41] = 0; // PXC9H19 + kcharge[42] = 0; // C10H20 + kcharge[43] = 0; // PXC10H21 + kcharge[44] = 0; // PXC12H25 + kcharge[45] = 0; // SXC12H25 + kcharge[46] = 0; // S3XC12H25 + kcharge[47] = 0; // C12H24 + kcharge[48] = 0; // C12H25O2 + kcharge[49] = 0; // C12OOH + kcharge[50] = 0; // O2C12H24OOH + kcharge[51] = 0; // OC12H23OOH + kcharge[52] = 0; // N2 +} + +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ + + int kchrg[53]; + CKCHRG(kchrg); + + for (int id = 0; id < 53; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/dodecane_lu_qss/mechanism.H b/Support/Mechanism/Models/dodecane_lu_qss/mechanism.H index 11f1c5731..3ff373102 100644 --- a/Support/Mechanism/Models/dodecane_lu_qss/mechanism.H +++ b/Support/Mechanism/Models/dodecane_lu_qss/mechanism.H @@ -2911,6 +2911,245 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = +1.47237711e-01 - 1.88794054e-04 * T + 9.22323804e-08 * T2 - + 1.61440892e-11 * T3; + // species 31: C12H24 + species[31] = +1.43992360e-01 - 1.92276803e-04 * T + 9.90523419e-08 * T2 - + 1.84959276e-11 * T3; + } else { + // species 0: NC12H26 + species[0] = +5.63550048e-02 - 3.82986400e-05 * T + 8.88074586e-09 * T2 - + 6.84976600e-13 * T3; + // species 31: C12H24 + species[31] = +5.26230753e-02 - 3.57248638e-05 * T + 8.27849589e-09 * T2 - + 6.38249996e-13 * T3; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; + // species 2: O + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 3: OH + species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; + // species 4: HO2 + species[4] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 5: H2 + species[5] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 6: H2O + species[6] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 7: H2O2 + species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; + // species 8: O2 + species[8] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 9: CH3 + species[9] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; + // species 10: CH4 + species[10] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; + // species 11: CH2O + species[11] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; + // species 12: CO + species[12] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 13: CO2 + species[13] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + // species 14: C2H2 + species[14] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; + // species 15: C2H4 + species[15] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; + // species 16: C2H6 + species[16] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; + // species 17: CH2CHO + species[17] = +1.07385740e-02 + 3.78298500e-06 * T - 2.14757493e-08 * T2 + + 1.14695404e-11 * T3; + // species 18: aC3H5 + species[18] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + + 6.33862840e-11 * T3; + // species 19: C3H6 + species[19] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + + 2.86325840e-11 * T3; + // species 20: C2H3CHO + species[20] = +2.62310540e-02 - 1.85824610e-05 * T - 1.43511816e-08 * T2 + + 1.33922172e-11 * T3; + // species 21: C4H7 + species[21] = +3.96788570e-02 - 4.57961720e-05 * T + 6.40589190e-09 * T2 + + 9.23855000e-12 * T3; + // species 22: C4H81 + species[22] = +3.08533800e-02 + 1.01730494e-05 * T - 7.39646640e-08 * T2 + + 4.44407720e-11 * T3; + // species 23: C5H9 + species[23] = +4.04303890e-02 + 1.35604678e-05 * T - 1.01174226e-07 * T2 + + 6.04668520e-11 * T3; + // species 32: C12H25O2 + species[32] = +8.93873000e-02 + 2.90702000e-05 * T - 2.24775000e-07 * T2 + + 1.34130000e-10 * T3; + // species 33: OC12H23OOH + species[33] = +6.50623000e-02 + 1.39011600e-04 * T - 3.80715000e-07 * T2 + + 2.04396400e-10 * T3; + // species 34: N2 + species[34] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + } else { + // species 1: H + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 2: O + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; + // species 3: OH + species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; + // species 4: HO2 + species[4] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 5: H2 + species[5] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + // species 6: H2O + species[6] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 7: H2O2 + species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; + // species 8: O2 + species[8] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 9: CH3 + species[9] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; + // species 10: CH4 + species[10] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; + // species 11: CH2O + species[11] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; + // species 12: CO + species[12] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 13: CO2 + species[13] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + // species 14: C2H2 + species[14] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; + // species 15: C2H4 + species[15] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; + // species 16: C2H6 + species[16] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; + // species 17: CH2CHO + species[17] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - + 8.70406840e-14 * T3; + // species 18: aC3H5 + species[18] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - + 3.61455548e-13 * T3; + // species 19: C3H6 + species[19] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - + 1.50648160e-13 * T3; + // species 20: C2H3CHO + species[20] = +1.71142560e-02 - 1.49668322e-05 * T + 4.27567470e-09 * T2 - + 3.66987364e-13 * T3; + // species 21: C4H7 + species[21] = +2.26345580e-02 - 1.85090940e-05 * T + 5.04237810e-09 * T2 - + 4.16344680e-13 * T3; + // species 22: C4H81 + species[22] = +3.43505070e-02 - 3.17663940e-05 * T + 9.92689860e-09 * T2 - + 1.01444180e-12 * T3; + // species 23: C5H9 + species[23] = +2.27141380e-02 - 1.55820926e-05 * T + 3.56295660e-09 * T2 - + 2.63729792e-13 * T3; + // species 32: C12H25O2 + species[32] = +5.37539000e-02 - 3.36372000e-05 * T + 7.54101000e-09 * T2 - + 5.88832000e-13 * T3; + // species 33: OC12H23OOH + species[33] = +6.16392000e-02 - 4.19672000e-05 * T + 9.99498000e-09 * T2 - + 8.14360000e-13 * T3; + // species 34: N2 + species[34] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 24: C5H10 + species[24] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - + 7.18439156e-12 * T3; + // species 25: C6H12 + species[25] = +6.98655426e-02 - 9.18816044e-05 * T + 4.70902029e-08 * T2 - + 8.85184700e-12 * T3; + // species 26: C7H14 + species[26] = +8.24611601e-02 - 1.09300822e-04 * T + 5.63586909e-08 * T2 - + 1.06295193e-11 * T3; + // species 27: C8H16 + species[27] = +9.46066357e-02 - 1.25477104e-04 * T + 6.45474927e-08 * T2 - + 1.21087473e-11 * T3; + // species 28: C9H18 + species[28] = +1.06958297e-01 - 1.42194649e-04 * T + 7.31913231e-08 * T2 - + 1.37108619e-11 * T3; + // species 30: C10H20 + species[30] = +1.19305598e-01 - 1.58897805e-04 * T + 8.18209788e-08 * T2 - + 1.53087349e-11 * T3; + } else { + // species 24: C5H10 + species[24] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - + 2.73754056e-13 * T3; + // species 25: C6H12 + species[25] = +2.67377658e-02 - 1.82007355e-05 * T + 4.22459304e-09 * T2 - + 3.26049698e-13 * T3; + // species 26: C7H14 + species[26] = +3.10607878e-02 - 2.11289586e-05 * T + 4.90217340e-09 * T2 - + 3.78239288e-13 * T3; + // species 27: C8H16 + species[27] = +3.53666462e-02 - 2.40416776e-05 * T + 5.57565159e-09 * T2 - + 4.30089048e-13 * T3; + // species 28: C9H18 + species[28] = +3.96825287e-02 - 2.69638892e-05 * T + 6.25171356e-09 * T2 - + 4.82157176e-13 * T3; + // species 30: C10H20 + species[30] = +4.39971526e-02 - 2.98851060e-05 * T + 6.92753034e-09 * T2 - + 5.34205908e-13 * T3; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = +1.05617283e-01 - 1.33639994e-04 * T + 6.43458498e-08 * T2 - + 1.10961710e-11 * T3; + } else { + // species 29: PXC9H19 + species[29] = +4.12657344e-02 - 2.80766578e-05 * T + 6.51524613e-09 * T2 - + 5.02769228e-13 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -18969,245 +19208,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = +1.47237711e-01 - 1.88794054e-04 * T + 9.22323804e-08 * T2 - - 1.61440892e-11 * T3; - // species 31: C12H24 - species[31] = +1.43992360e-01 - 1.92276803e-04 * T + 9.90523419e-08 * T2 - - 1.84959276e-11 * T3; - } else { - // species 0: NC12H26 - species[0] = +5.63550048e-02 - 3.82986400e-05 * T + 8.88074586e-09 * T2 - - 6.84976600e-13 * T3; - // species 31: C12H24 - species[31] = +5.26230753e-02 - 3.57248638e-05 * T + 8.27849589e-09 * T2 - - 6.38249996e-13 * T3; - } - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 3: OH - species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; - // species 4: HO2 - species[4] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 5: H2 - species[5] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 6: H2O - species[6] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 7: H2O2 - species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; - // species 8: O2 - species[8] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 9: CH3 - species[9] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; - // species 10: CH4 - species[10] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 11: CH2O - species[11] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 12: CO - species[12] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 13: CO2 - species[13] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 14: C2H2 - species[14] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; - // species 15: C2H4 - species[15] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; - // species 16: C2H6 - species[16] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; - // species 17: CH2CHO - species[17] = +1.07385740e-02 + 3.78298500e-06 * T - 2.14757493e-08 * T2 + - 1.14695404e-11 * T3; - // species 18: aC3H5 - species[18] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + - 6.33862840e-11 * T3; - // species 19: C3H6 - species[19] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + - 2.86325840e-11 * T3; - // species 20: C2H3CHO - species[20] = +2.62310540e-02 - 1.85824610e-05 * T - 1.43511816e-08 * T2 + - 1.33922172e-11 * T3; - // species 21: C4H7 - species[21] = +3.96788570e-02 - 4.57961720e-05 * T + 6.40589190e-09 * T2 + - 9.23855000e-12 * T3; - // species 22: C4H81 - species[22] = +3.08533800e-02 + 1.01730494e-05 * T - 7.39646640e-08 * T2 + - 4.44407720e-11 * T3; - // species 23: C5H9 - species[23] = +4.04303890e-02 + 1.35604678e-05 * T - 1.01174226e-07 * T2 + - 6.04668520e-11 * T3; - // species 32: C12H25O2 - species[32] = +8.93873000e-02 + 2.90702000e-05 * T - 2.24775000e-07 * T2 + - 1.34130000e-10 * T3; - // species 33: OC12H23OOH - species[33] = +6.50623000e-02 + 1.39011600e-04 * T - 3.80715000e-07 * T2 + - 2.04396400e-10 * T3; - // species 34: N2 - species[34] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 3: OH - species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; - // species 4: HO2 - species[4] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 5: H2 - species[5] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 6: H2O - species[6] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 7: H2O2 - species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; - // species 8: O2 - species[8] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 9: CH3 - species[9] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; - // species 10: CH4 - species[10] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 11: CH2O - species[11] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 12: CO - species[12] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 13: CO2 - species[13] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 14: C2H2 - species[14] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; - // species 15: C2H4 - species[15] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; - // species 16: C2H6 - species[16] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; - // species 17: CH2CHO - species[17] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - - 8.70406840e-14 * T3; - // species 18: aC3H5 - species[18] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - - 3.61455548e-13 * T3; - // species 19: C3H6 - species[19] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - - 1.50648160e-13 * T3; - // species 20: C2H3CHO - species[20] = +1.71142560e-02 - 1.49668322e-05 * T + 4.27567470e-09 * T2 - - 3.66987364e-13 * T3; - // species 21: C4H7 - species[21] = +2.26345580e-02 - 1.85090940e-05 * T + 5.04237810e-09 * T2 - - 4.16344680e-13 * T3; - // species 22: C4H81 - species[22] = +3.43505070e-02 - 3.17663940e-05 * T + 9.92689860e-09 * T2 - - 1.01444180e-12 * T3; - // species 23: C5H9 - species[23] = +2.27141380e-02 - 1.55820926e-05 * T + 3.56295660e-09 * T2 - - 2.63729792e-13 * T3; - // species 32: C12H25O2 - species[32] = +5.37539000e-02 - 3.36372000e-05 * T + 7.54101000e-09 * T2 - - 5.88832000e-13 * T3; - // species 33: OC12H23OOH - species[33] = +6.16392000e-02 - 4.19672000e-05 * T + 9.99498000e-09 * T2 - - 8.14360000e-13 * T3; - // species 34: N2 - species[34] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - } - - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 24: C5H10 - species[24] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - - 7.18439156e-12 * T3; - // species 25: C6H12 - species[25] = +6.98655426e-02 - 9.18816044e-05 * T + 4.70902029e-08 * T2 - - 8.85184700e-12 * T3; - // species 26: C7H14 - species[26] = +8.24611601e-02 - 1.09300822e-04 * T + 5.63586909e-08 * T2 - - 1.06295193e-11 * T3; - // species 27: C8H16 - species[27] = +9.46066357e-02 - 1.25477104e-04 * T + 6.45474927e-08 * T2 - - 1.21087473e-11 * T3; - // species 28: C9H18 - species[28] = +1.06958297e-01 - 1.42194649e-04 * T + 7.31913231e-08 * T2 - - 1.37108619e-11 * T3; - // species 30: C10H20 - species[30] = +1.19305598e-01 - 1.58897805e-04 * T + 8.18209788e-08 * T2 - - 1.53087349e-11 * T3; - } else { - // species 24: C5H10 - species[24] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - - 2.73754056e-13 * T3; - // species 25: C6H12 - species[25] = +2.67377658e-02 - 1.82007355e-05 * T + 4.22459304e-09 * T2 - - 3.26049698e-13 * T3; - // species 26: C7H14 - species[26] = +3.10607878e-02 - 2.11289586e-05 * T + 4.90217340e-09 * T2 - - 3.78239288e-13 * T3; - // species 27: C8H16 - species[27] = +3.53666462e-02 - 2.40416776e-05 * T + 5.57565159e-09 * T2 - - 4.30089048e-13 * T3; - // species 28: C9H18 - species[28] = +3.96825287e-02 - 2.69638892e-05 * T + 6.25171356e-09 * T2 - - 4.82157176e-13 * T3; - // species 30: C10H20 - species[30] = +4.39971526e-02 - 2.98851060e-05 * T + 6.92753034e-09 * T2 - - 5.34205908e-13 * T3; - } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = +1.05617283e-01 - 1.33639994e-04 * T + 6.43458498e-08 * T2 - - 1.10961710e-11 * T3; - } else { - // species 29: PXC9H19 - species[29] = +4.12657344e-02 - 2.80766578e-05 * T + 6.51524613e-09 * T2 - - 5.02769228e-13 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/dodecane_wang/mechanism.H b/Support/Mechanism/Models/dodecane_wang/mechanism.H index 06df29e0a..4fc8ed1b6 100644 --- a/Support/Mechanism/Models/dodecane_wang/mechanism.H +++ b/Support/Mechanism/Models/dodecane_wang/mechanism.H @@ -3859,29 +3859,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[56]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 56; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -3889,608 +3870,383 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H - result += y[0] * - (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + - 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * - 0.9920634920634921; + species[0] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; // species 1: O - result += y[1] * - (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * - 0.0625039064941559; + species[1] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; // species 2: OH - result += y[2] * - (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * - 0.0587993179279120; + species[2] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; // species 3: HO2 - result += y[3] * - (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * - 0.0302975216627280; + species[3] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; // species 4: H2 - result += y[4] * - (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + - 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * - 0.4960317460317460; + species[4] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; // species 5: H2O - result += y[5] * - (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * - 0.0555092978073827; + species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; // species 6: H2O2 - result += y[6] * - (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * - 0.0293996589639560; + species[6] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; // species 7: O2 - result += y[7] * - (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * - 0.0312519532470779; + species[7] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; // species 8: CH - result += y[8] * - (+3.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + - 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * - 0.0768108149627468; + species[8] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - + 5.62436268e-12 * T3; // species 9: CH2 - result += y[9] * - (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * - 0.0712910814857061; + species[9] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; // species 10: CH2* - result += y[10] * - (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * - 0.0712910814857061; + species[10] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; // species 11: CH3 - result += y[11] * - (+3.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - - 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * - 0.0665114732291320; + species[11] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; // species 12: CH4 - result += y[12] * - (+5.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - - 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * - 0.0623324814560868; + species[12] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; // species 13: HCO - result += y[13] * - (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * - 0.0344613688055690; + species[13] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; // species 14: CH2O - result += y[14] * - (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * - 0.0333044694598015; + species[14] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; // species 15: CH3O - result += y[15] * - (+3.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - - 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * - 0.0322227234645872; + species[15] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + + 7.46353680e-11 * T3; // species 16: CH2OH - result += y[16] * - (+4.47834367e+00 - 1.35070310e-03 * T + 2.78484980e-05 * T2 - - 3.64869060e-08 * T3 + 1.47907450e-11 * T4) * - 0.0322227234645872; + species[16] = -1.35070310e-03 + 5.56969960e-05 * T - 1.09460718e-07 * T2 + + 5.91629800e-11 * T3; // species 17: CH3OH - result += y[17] * - (+5.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - - 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * - 0.0312090381374446; + species[17] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + + 1.04541079e-10 * T3; // species 18: CO - result += y[18] * - (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + - 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * - 0.0357015351660121; + species[18] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; // species 19: CO2 - result += y[19] * - (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + - 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * - 0.0227226249176305; + species[19] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; // species 20: C2H - result += y[20] * - (+2.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + - 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * - 0.0399520575309628; + species[20] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - + 4.37326044e-11 * T3; // species 21: C2H2 - result += y[21] * - (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + - 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * - 0.0384054074813734; + species[21] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; // species 22: C2H3 - result += y[22] * - (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * - 0.0369740442209569; + species[22] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; // species 23: C2H4 - result += y[23] * - (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * - 0.0356455407428531; + species[23] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; // species 24: C2H5 - result += y[24] * - (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * - 0.0344091941366733; + species[24] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; // species 25: C2H6 - result += y[25] * - (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * - 0.0332557366145660; + species[25] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; // species 26: HCCO - result += y[26] * - (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + - 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * - 0.0243730044602598; + species[26] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - + 2.02659244e-11 * T3; // species 27: CH2CO - result += y[27] * - (+2.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + - 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * - 0.0237885672145967; + species[27] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - + 8.05830460e-12 * T3; // species 28: CH3CO - result += y[28] * - (+4.16342570e+00 - 2.32616100e-04 * T + 3.42678200e-05 * T2 - - 4.41052270e-08 * T3 + 1.72756120e-11 * T4) * - 0.0232315019165989; + species[28] = -2.32616100e-04 + 6.85356400e-05 * T - 1.32315681e-07 * T2 + + 6.91024480e-11 * T3; // species 29: CH2CHO - result += y[29] * - (+3.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - - 7.15858310e-09 * T3 + 2.86738510e-12 * T4) * - 0.0232315019165989; + species[29] = +1.07385740e-02 + 3.78298500e-06 * T - 2.14757493e-08 * T2 + + 1.14695404e-11 * T3; // species 30: CH3CHO - result += y[30] * - (+4.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - - 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * - 0.0226999296302181; + species[30] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + + 8.77244480e-11 * T3; // species 31: C3H3 - result += y[31] * - (+1.35110927e+00 + 3.27411223e-02 * T - 4.73827135e-05 * T2 + - 3.76309808e-08 * T3 - 1.18540923e-11 * T4) * - 0.0256036049875823; + species[31] = +3.27411223e-02 - 9.47654270e-05 * T + 1.12892942e-07 * T2 - + 4.74163692e-11 * T3; // species 32: pC3H4 - result += y[32] * - (+2.68038690e+00 + 1.57996510e-02 * T + 2.50705960e-06 * T2 - - 1.36576230e-08 * T3 + 6.61542850e-12 * T4) * - 0.0249594409085237; + species[32] = +1.57996510e-02 + 5.01411920e-06 * T - 4.09728690e-08 * T2 + + 2.64617140e-11 * T3; // species 33: aC3H4 - result += y[33] * - (+2.61304450e+00 + 1.21225750e-02 * T + 1.85398800e-05 * T2 - - 3.45251490e-08 * T3 + 1.53350790e-11 * T4) * - 0.0249594409085237; + species[33] = +1.21225750e-02 + 3.70797600e-05 * T - 1.03575447e-07 * T2 + + 6.13403160e-11 * T3; // species 34: aC3H5 - result += y[34] * - (+1.36318350e+00 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - - 3.33555550e-08 * T3 + 1.58465710e-11 * T4) * - 0.0243468945535997; + species[34] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + + 6.33862840e-11 * T3; // species 35: CH3CCH2 - result += y[35] * - (+1.73292090e+00 + 2.23946200e-02 * T - 5.14906110e-06 * T2 - - 6.75964660e-09 * T3 + 3.82532110e-12 * T4) * - 0.0243468945535997; + species[35] = +2.23946200e-02 - 1.02981222e-05 * T - 2.02789398e-08 * T2 + + 1.53012844e-11 * T3; // species 36: C3H6 - result += y[36] * - (+1.49330700e+00 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - - 1.66891200e-08 * T3 + 7.15814600e-12 * T4) * - 0.0237636938285687; + species[36] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + + 2.86325840e-11 * T3; // species 37: nC3H7 - result += y[37] * - (+1.04911730e+00 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - - 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * - 0.0232077792476038; + species[37] = +2.60089730e-02 + 4.70850320e-06 * T - 5.87853960e-08 * T2 + + 3.74880828e-11 * T3; // species 38: iC3H7 - result += y[38] * - (+1.44491990e+00 + 2.09991120e-02 * T + 7.70362220e-06 * T2 - - 1.84762530e-08 * T3 + 7.12829620e-12 * T4) * - 0.0232077792476038; - // species 39: C2H3CHO - result += y[39] * - (+1.27134980e+00 + 2.62310540e-02 * T - 9.29123050e-06 * T2 - - 4.78372720e-09 * T3 + 3.34805430e-12 * T4) * - 0.0178367579908676; + species[38] = +2.09991120e-02 + 1.54072444e-05 * T - 5.54287590e-08 * T2 + + 2.85131848e-11 * T3; + // species 39: C2H3CHO + species[39] = +2.62310540e-02 - 1.85824610e-05 * T - 1.43511816e-08 * T2 + + 1.33922172e-11 * T3; // species 40: C4H2 - result += y[40] * - (+1.05439780e+00 + 4.16269600e-02 * T - 6.58717840e-05 * T2 + - 5.32570750e-08 * T3 - 1.66831620e-11 * T4) * - 0.0199760287654814; + species[40] = +4.16269600e-02 - 1.31743568e-04 * T + 1.59771225e-07 * T2 - + 6.67326480e-11 * T3; // species 41: iC4H3 - result += y[41] * - (+3.72214820e+00 + 2.59575430e-02 * T - 2.63563430e-05 * T2 + - 1.55089200e-08 * T3 - 3.80405650e-12 * T4) * - 0.0195817341583771; + species[41] = +2.59575430e-02 - 5.27126860e-05 * T + 4.65267600e-08 * T2 - + 1.52162260e-11 * T3; // species 42: C4H4 - result += y[42] * - (+5.88570480e-01 + 3.65466850e-02 * T - 3.41069680e-05 * T2 + - 1.66526190e-08 * T3 - 3.00646230e-12 * T4) * - 0.0192027037406867; + species[42] = +3.65466850e-02 - 6.82139360e-05 * T + 4.99578570e-08 * T2 - + 1.20258492e-11 * T3; // species 43: iC4H5 - result += y[43] * - (+1.13081050e-01 + 4.09506150e-02 * T - 3.54135810e-05 * T2 + - 1.55309690e-08 * T3 - 2.33551220e-12 * T4) * - 0.0188380679677492; + species[43] = +4.09506150e-02 - 7.08271620e-05 * T + 4.65929070e-08 * T2 - + 9.34204880e-12 * T3; // species 44: C4H5-2 - result += y[44] * - (+2.96962800e+00 + 2.44422450e-02 * T - 9.12514240e-06 * T2 - - 4.24668710e-18 * T3 + 1.63047280e-21 * T4) * - 0.0188380679677492; + species[44] = +2.44422450e-02 - 1.82502848e-05 * T - 1.27400613e-17 * T2 + + 6.52189120e-21 * T3; // species 45: C4H6 - result += y[45] * - (+1.12844650e-01 + 3.43690220e-02 * T - 1.11073920e-05 * T2 - - 9.21066600e-09 * T3 + 6.20651790e-12 * T4) * - 0.0184870221104784; + species[45] = +3.43690220e-02 - 2.22147840e-05 * T - 2.76319980e-08 * T2 + + 2.48260716e-11 * T3; // species 46: C4H612 - result += y[46] * - (+1.02346700e+00 + 3.49591900e-02 * T - 2.20090500e-05 * T2 + - 6.94227200e-09 * T3 - 7.87918700e-13 * T4) * - 0.0184870221104784; + species[46] = +3.49591900e-02 - 4.40181000e-05 * T + 2.08268160e-08 * T2 - + 3.15167480e-12 * T3; // species 47: C4H6-2 - result += y[47] * - (+2.13733380e+00 + 2.64862290e-02 * T - 9.05687110e-06 * T2 - - 5.53863970e-19 * T3 + 2.12818840e-22 * T4) * - 0.0184870221104784; + species[47] = +2.64862290e-02 - 1.81137422e-05 * T - 1.66159191e-18 * T2 + + 8.51275360e-22 * T3; // species 48: C4H7 - result += y[48] * - (+7.44494320e-01 + 3.96788570e-02 * T - 2.28980860e-05 * T2 + - 2.13529730e-09 * T3 + 2.30963750e-12 * T4) * - 0.0181488203266788; + species[48] = +3.96788570e-02 - 4.57961720e-05 * T + 6.40589190e-09 * T2 + + 9.23855000e-12 * T3; // species 49: C4H81 - result += y[49] * - (+1.18113800e+00 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - - 2.46548880e-08 * T3 + 1.11101930e-11 * T4) * - 0.0178227703714265; + species[49] = +3.08533800e-02 + 1.01730494e-05 * T - 7.39646640e-08 * T2 + + 4.44407720e-11 * T3; // species 50: pC4H9 - result += y[50] * - (+1.20870420e+00 + 3.82974970e-02 * T - 7.26605090e-06 * T2 - - 1.54285470e-08 * T3 + 8.68594350e-12 * T4) * - 0.0175082288675678; + species[50] = +3.82974970e-02 - 1.45321018e-05 * T - 4.62856410e-08 * T2 + + 3.47437740e-11 * T3; // species 55: N2 - result += y[55] * - (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * - 0.0356964374955379; + species[55] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; } else { // species 0: H - result += y[0] * - (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * - 0.9920634920634921; + species[0] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; // species 1: O - result += y[1] * - (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * - 0.0625039064941559; + species[1] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; // species 2: OH - result += y[2] * - (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + - 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * - 0.0587993179279120; + species[2] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; // species 3: HO2 - result += y[3] * - (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + - 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * - 0.0302975216627280; + species[3] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; // species 4: H2 - result += y[4] * - (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * - 0.4960317460317460; + species[4] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; // species 5: H2O - result += y[5] * - (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * - 0.0555092978073827; + species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; // species 6: H2O2 - result += y[6] * - (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + - 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * - 0.0293996589639560; + species[6] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; // species 7: O2 - result += y[7] * - (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + - 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * - 0.0312519532470779; + species[7] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; // species 8: CH - result += y[8] * - (+2.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - - 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * - 0.0768108149627468; + species[8] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + + 7.04317532e-14 * T3; // species 9: CH2 - result += y[9] * - (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + - 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * - 0.0712910814857061; + species[9] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; // species 10: CH2* - result += y[10] * - (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + - 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * - 0.0712910814857061; + species[10] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; // species 11: CH3 - result += y[11] * - (+2.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + - 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * - 0.0665114732291320; + species[11] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; // species 12: CH4 - result += y[12] * - (+7.48514950e-02 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + - 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * - 0.0623324814560868; + species[12] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; // species 13: HCO - result += y[13] * - (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + - 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * - 0.0344613688055690; + species[13] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; // species 14: CH2O - result += y[14] * - (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + - 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * - 0.0333044694598015; + species[14] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; // species 15: CH3O - result += y[15] * - (+4.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + - 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * - 0.0322227234645872; + species[15] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - + 1.05414839e-13 * T3; // species 16: CH2OH - result += y[16] * - (+5.09314370e+00 + 5.94761260e-03 * T - 2.06497460e-06 * T2 + - 3.23008173e-10 * T3 - 1.88125902e-14 * T4) * - 0.0322227234645872; + species[16] = +5.94761260e-03 - 4.12994920e-06 * T + 9.69024519e-10 * T2 - + 7.52503608e-14 * T3; // species 17: CH3OH - result += y[17] * - (+1.78970791e+00 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + - 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * - 0.0312090381374446; + species[17] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - + 4.68240880e-13 * T3; // species 18: CO - result += y[18] * - (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + - 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * - 0.0357015351660121; + species[18] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; // species 19: CO2 - result += y[19] * - (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + - 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * - 0.0227226249176305; + species[19] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; // species 20: C2H - result += y[20] * - (+3.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + - 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * - 0.0399520575309628; + species[20] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - + 7.08931080e-14 * T3; // species 21: C2H2 - result += y[21] * - (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + - 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * - 0.0384054074813734; + species[21] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; // species 22: C2H3 - result += y[22] * - (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + - 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * - 0.0369740442209569; + species[22] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; // species 23: C2H4 - result += y[23] * - (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + - 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * - 0.0356455407428531; + species[23] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; // species 24: C2H5 - result += y[24] * - (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + - 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * - 0.0344091941366733; + species[24] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; // species 25: C2H6 - result += y[25] * - (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + - 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * - 0.0332557366145660; + species[25] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; // species 26: HCCO - result += y[26] * - (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + - 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * - 0.0243730044602598; + species[26] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - + 7.76313280e-14 * T3; // species 27: CH2CO - result += y[27] * - (+4.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + - 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * - 0.0237885672145967; + species[27] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - + 3.17935280e-13 * T3; // species 28: CH3CO - result += y[28] * - (+5.94477310e+00 + 7.86672050e-03 * T - 2.88658820e-06 * T2 + - 4.72708750e-10 * T3 - 2.85998610e-14 * T4) * - 0.0232315019165989; + species[28] = +7.86672050e-03 - 5.77317640e-06 * T + 1.41812625e-09 * T2 - + 1.14399444e-13 * T3; // species 29: CH2CHO - result += y[29] * - (+5.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + - 4.07030410e-10 * T3 - 2.17601710e-14 * T4) * - 0.0232315019165989; + species[29] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - + 8.70406840e-14 * T3; // species 30: CH3CHO - result += y[30] * - (+5.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + - 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * - 0.0226999296302181; + species[30] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - + 1.63939452e-13 * T3; // species 31: C3H3 - result += y[31] * - (+7.14221880e+00 + 7.61902005e-03 * T - 2.67459950e-06 * T2 + - 4.24914801e-10 * T3 - 2.51475415e-14 * T4) * - 0.0256036049875823; + species[31] = +7.61902005e-03 - 5.34919900e-06 * T + 1.27474440e-09 * T2 - + 1.00590166e-13 * T3; // species 32: pC3H4 - result += y[32] * - (+6.02524000e+00 + 1.13365420e-02 * T - 4.02233910e-06 * T2 + - 6.43760630e-10 * T3 - 3.82996350e-14 * T4) * - 0.0249594409085237; + species[32] = +1.13365420e-02 - 8.04467820e-06 * T + 1.93128189e-09 * T2 - + 1.53198540e-13 * T3; // species 33: aC3H4 - result += y[33] * - (+6.31687220e+00 + 1.11337280e-02 * T - 3.96293780e-06 * T2 + - 6.35642380e-10 * T3 - 3.78755400e-14 * T4) * - 0.0249594409085237; + species[33] = +1.11337280e-02 - 7.92587560e-06 * T + 1.90692714e-09 * T2 - + 1.51502160e-13 * T3; // species 34: aC3H5 - result += y[34] * - (+6.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + - 1.10808010e-09 * T3 - 9.03638870e-14 * T4) * - 0.0243468945535997; + species[34] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - + 3.61455548e-13 * T3; // species 35: CH3CCH2 - result += y[35] * - (+5.42555280e+00 + 1.55110720e-02 * T - 5.66783500e-06 * T2 + - 7.92243880e-10 * T3 - 1.68780340e-14 * T4) * - 0.0243468945535997; + species[35] = +1.55110720e-02 - 1.13356700e-05 * T + 2.37673164e-09 * T2 - + 6.75121360e-14 * T3; // species 36: C3H6 - result += y[36] * - (+6.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + - 7.21202200e-10 * T3 - 3.76620400e-14 * T4) * - 0.0237636938285687; + species[36] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - + 1.50648160e-13 * T3; // species 37: nC3H7 - result += y[37] * - (+7.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + - 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * - 0.0232077792476038; + species[37] = +1.60314850e-02 - 1.05440476e-05 * T + 2.27665056e-09 * T2 - + 1.55450876e-13 * T3; // species 38: iC3H7 - result += y[38] * - (+6.51927410e+00 + 1.72201040e-02 * T - 5.73642170e-06 * T2 + - 8.41307320e-10 * T3 - 4.45659130e-14 * T4) * - 0.0232077792476038; + species[38] = +1.72201040e-02 - 1.14728434e-05 * T + 2.52392196e-09 * T2 - + 1.78263652e-13 * T3; // species 39: C2H3CHO - result += y[39] * - (+5.81118680e+00 + 1.71142560e-02 * T - 7.48341610e-06 * T2 + - 1.42522490e-09 * T3 - 9.17468410e-14 * T4) * - 0.0178367579908676; + species[39] = +1.71142560e-02 - 1.49668322e-05 * T + 4.27567470e-09 * T2 - + 3.66987364e-13 * T3; // species 40: C4H2 - result += y[40] * - (+9.15763280e+00 + 5.54305180e-03 * T - 1.35916040e-06 * T2 + - 1.87800750e-11 * T3 + 2.31895360e-14 * T4) * - 0.0199760287654814; + species[40] = +5.54305180e-03 - 2.71832080e-06 * T + 5.63402250e-11 * T2 + + 9.27581440e-14 * T3; // species 41: iC4H3 - result += y[41] * - (+7.65385480e+00 + 1.12040550e-02 * T - 4.64013420e-06 * T2 + - 8.67866390e-10 * T3 - 5.74305620e-14 * T4) * - 0.0195817341583771; + species[41] = +1.12040550e-02 - 9.28026840e-06 * T + 2.60359917e-09 * T2 - + 2.29722248e-13 * T3; // species 42: C4H4 - result += y[42] * - (+7.25396010e+00 + 1.39140940e-02 * T - 5.29322140e-06 * T2 + - 8.34804500e-10 * T3 - 3.51978820e-14 * T4) * - 0.0192027037406867; + species[42] = +1.39140940e-02 - 1.05864428e-05 * T + 2.50441350e-09 * T2 - + 1.40791528e-13 * T3; // species 43: iC4H5 - result += y[43] * - (+6.96460290e+00 + 1.82743330e-02 * T - 7.81337350e-06 * T2 + - 1.52921540e-09 * T3 - 1.09204930e-13 * T4) * - 0.0188380679677492; + species[43] = +1.82743330e-02 - 1.56267470e-05 * T + 4.58764620e-09 * T2 - + 4.36819720e-13 * T3; // species 44: C4H5-2 - result += y[44] * - (+1.45381710e+01 - 8.56770560e-03 * T + 2.35595240e-05 * T2 - - 1.36763790e-08 * T3 + 2.44369270e-12 * T4) * - 0.0188380679677492; + species[44] = -8.56770560e-03 + 4.71190480e-05 * T - 4.10291370e-08 * T2 + + 9.77477080e-12 * T3; // species 45: C4H6 - result += y[45] * - (+8.86731340e+00 + 1.49186700e-02 * T - 3.15487160e-06 * T2 - - 4.18413300e-10 * T3 + 1.57612580e-13 * T4) * - 0.0184870221104784; + species[45] = +1.49186700e-02 - 6.30974320e-06 * T - 1.25523990e-09 * T2 + + 6.30450320e-13 * T3; // species 46: C4H612 - result += y[46] * - (+1.78155700e+01 - 4.25750200e-03 * T + 1.05118500e-05 * T2 - - 4.47384400e-09 * T3 + 5.84813800e-13 * T4) * - 0.0184870221104784; + species[46] = -4.25750200e-03 + 2.10237000e-05 * T - 1.34215320e-08 * T2 + + 2.33925520e-12 * T3; // species 47: C4H6-2 - result += y[47] * - (+9.03381330e+00 + 8.21245100e-03 * T + 7.17539520e-06 * T2 - - 5.88343340e-09 * T3 + 1.03439150e-12 * T4) * - 0.0184870221104784; + species[47] = +8.21245100e-03 + 1.43507904e-05 * T - 1.76503002e-08 * T2 + + 4.13756600e-12 * T3; // species 48: C4H7 - result += y[48] * - (+7.01348350e+00 + 2.26345580e-02 * T - 9.25454700e-06 * T2 + - 1.68079270e-09 * T3 - 1.04086170e-13 * T4) * - 0.0181488203266788; + species[48] = +2.26345580e-02 - 1.85090940e-05 * T + 5.04237810e-09 * T2 - + 4.16344680e-13 * T3; // species 49: C4H81 - result += y[49] * - (+2.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + - 3.30896620e-09 * T3 - 2.53610450e-13 * T4) * - 0.0178227703714265; + species[49] = +3.43505070e-02 - 3.17663940e-05 * T + 9.92689860e-09 * T2 - + 1.01444180e-12 * T3; // species 50: pC4H9 - result += y[50] * - (+8.68223950e+00 + 2.36910710e-02 * T - 7.59488650e-06 * T2 + - 6.64271360e-10 * T3 + 5.48451360e-14 * T4) * - 0.0175082288675678; + species[50] = +2.36910710e-02 - 1.51897730e-05 * T + 1.99281408e-09 * T2 + + 2.19380544e-13 * T3; // species 55: N2 - result += y[55] * - (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + - 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[55] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; } // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 - result += y[51] * - (-2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + - 3.07441268e-08 * T3 - 4.03602230e-12 * T4) * - 0.0058706117177410; + species[51] = +1.47237711e-01 - 1.88794054e-04 * T + 9.22323804e-08 * T2 - + 1.61440892e-11 * T3; } else { // species 51: NC12H26 - result += y[51] * - (+3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + - 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * - 0.0058706117177410; + species[51] = +5.63550048e-02 - 3.82986400e-05 * T + 8.88074586e-09 * T2 - + 6.84976600e-13 * T3; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 52: C6H12 - result += y[52] * - (-1.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + - 1.56967343e-08 * T3 - 2.21296175e-12 * T4) * - 0.0118818469142844; + species[52] = +6.98655426e-02 - 9.18816044e-05 * T + 4.70902029e-08 * T2 - + 8.85184700e-12 * T3; // species 54: C5H10 - result += y[54] * - (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + - 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * - 0.0142582162971412; + species[54] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - + 7.18439156e-12 * T3; } else { // species 52: C6H12 - result += y[52] * - (+1.78337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + - 1.40819768e-09 * T3 - 8.15124244e-14 * T4) * - 0.0118818469142844; + species[52] = +2.67377658e-02 - 1.82007355e-05 * T + 4.22459304e-09 * T2 - + 3.26049698e-13 * T3; // species 54: C5H10 - result += y[54] * - (+1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + - 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * - 0.0142582162971412; + species[54] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - + 2.73754056e-13 * T3; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 53: C6H11 - result += y[53] * - (-1.55544944e+00 + 6.76865602e-02 * T - 4.47048635e-05 * T2 + - 1.52236630e-08 * T3 - 2.14346377e-12 * T4) * - 0.0120258796930996; + species[53] = +6.76865602e-02 - 8.94097270e-05 * T + 4.56709890e-08 * T2 - + 8.57385508e-12 * T3; } else { // species 53: C6H11 - result += y[53] * - (+1.77336550e+01 + 2.48934775e-02 * T - 8.59991450e-06 * T2 + - 1.34412828e-09 * T3 - 7.83475666e-14 * T4) * - 0.0120258796930996; + species[53] = +2.48934775e-02 - 1.71998290e-05 * T + 4.03238484e-09 * T2 - + 3.13390266e-13 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[56]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[56]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 56; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -4499,523 +4255,523 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 0: H result += y[0] * - (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * 0.9920634920634921; // species 1: O result += y[1] * - (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * 0.0625039064941559; // species 2: OH result += y[2] * - (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + (+4.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * 0.0587993179279120; // species 3: HO2 result += y[3] * - (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * 0.0302975216627280; // species 4: H2 result += y[4] * - (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * 0.4960317460317460; // species 5: H2O result += y[5] * - (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * 0.0555092978073827; // species 6: H2O2 result += y[6] * - (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * 0.0293996589639560; // species 7: O2 result += y[7] * - (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * 0.0312519532470779; // species 8: CH result += y[8] * - (+2.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + + (+3.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * 0.0768108149627468; // species 9: CH2 result += y[9] * - (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * 0.0712910814857061; // species 10: CH2* result += y[10] * - (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * 0.0712910814857061; // species 11: CH3 result += y[11] * - (+2.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - + (+3.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * 0.0665114732291320; // species 12: CH4 result += y[12] * - (+4.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - + (+5.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * 0.0623324814560868; // species 13: HCO result += y[13] * - (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * 0.0344613688055690; // species 14: CH2O result += y[14] * - (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * 0.0333044694598015; // species 15: CH3O result += y[15] * - (+2.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - + (+3.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * 0.0322227234645872; // species 16: CH2OH result += y[16] * - (+3.47834367e+00 - 1.35070310e-03 * T + 2.78484980e-05 * T2 - + (+4.47834367e+00 - 1.35070310e-03 * T + 2.78484980e-05 * T2 - 3.64869060e-08 * T3 + 1.47907450e-11 * T4) * 0.0322227234645872; // species 17: CH3OH result += y[17] * - (+4.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - + (+5.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * 0.0312090381374446; // species 18: CO result += y[18] * - (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * 0.0357015351660121; // species 19: CO2 result += y[19] * - (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * 0.0227226249176305; // species 20: C2H result += y[20] * - (+1.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + + (+2.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * 0.0399520575309628; // species 21: C2H2 result += y[21] * - (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * 0.0384054074813734; // species 22: C2H3 result += y[22] * - (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * 0.0369740442209569; // species 23: C2H4 result += y[23] * - (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * 0.0356455407428531; // species 24: C2H5 result += y[24] * - (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * 0.0344091941366733; // species 25: C2H6 result += y[25] * - (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * 0.0332557366145660; // species 26: HCCO result += y[26] * - (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * 0.0243730044602598; // species 27: CH2CO result += y[27] * - (+1.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + + (+2.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * 0.0237885672145967; // species 28: CH3CO result += y[28] * - (+3.16342570e+00 - 2.32616100e-04 * T + 3.42678200e-05 * T2 - + (+4.16342570e+00 - 2.32616100e-04 * T + 3.42678200e-05 * T2 - 4.41052270e-08 * T3 + 1.72756120e-11 * T4) * 0.0232315019165989; // species 29: CH2CHO result += y[29] * - (+2.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - + (+3.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - 7.15858310e-09 * T3 + 2.86738510e-12 * T4) * 0.0232315019165989; // species 30: CH3CHO result += y[30] * - (+3.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - + (+4.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * 0.0226999296302181; // species 31: C3H3 result += y[31] * - (+3.51109270e-01 + 3.27411223e-02 * T - 4.73827135e-05 * T2 + + (+1.35110927e+00 + 3.27411223e-02 * T - 4.73827135e-05 * T2 + 3.76309808e-08 * T3 - 1.18540923e-11 * T4) * 0.0256036049875823; // species 32: pC3H4 result += y[32] * - (+1.68038690e+00 + 1.57996510e-02 * T + 2.50705960e-06 * T2 - + (+2.68038690e+00 + 1.57996510e-02 * T + 2.50705960e-06 * T2 - 1.36576230e-08 * T3 + 6.61542850e-12 * T4) * 0.0249594409085237; // species 33: aC3H4 result += y[33] * - (+1.61304450e+00 + 1.21225750e-02 * T + 1.85398800e-05 * T2 - + (+2.61304450e+00 + 1.21225750e-02 * T + 1.85398800e-05 * T2 - 3.45251490e-08 * T3 + 1.53350790e-11 * T4) * 0.0249594409085237; // species 34: aC3H5 result += y[34] * - (+3.63183500e-01 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - + (+1.36318350e+00 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - 3.33555550e-08 * T3 + 1.58465710e-11 * T4) * 0.0243468945535997; // species 35: CH3CCH2 result += y[35] * - (+7.32920900e-01 + 2.23946200e-02 * T - 5.14906110e-06 * T2 - + (+1.73292090e+00 + 2.23946200e-02 * T - 5.14906110e-06 * T2 - 6.75964660e-09 * T3 + 3.82532110e-12 * T4) * 0.0243468945535997; // species 36: C3H6 result += y[36] * - (+4.93307000e-01 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - + (+1.49330700e+00 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - 1.66891200e-08 * T3 + 7.15814600e-12 * T4) * 0.0237636938285687; // species 37: nC3H7 result += y[37] * - (+4.91173000e-02 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - + (+1.04911730e+00 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * 0.0232077792476038; // species 38: iC3H7 result += y[38] * - (+4.44919900e-01 + 2.09991120e-02 * T + 7.70362220e-06 * T2 - + (+1.44491990e+00 + 2.09991120e-02 * T + 7.70362220e-06 * T2 - 1.84762530e-08 * T3 + 7.12829620e-12 * T4) * 0.0232077792476038; // species 39: C2H3CHO result += y[39] * - (+2.71349800e-01 + 2.62310540e-02 * T - 9.29123050e-06 * T2 - + (+1.27134980e+00 + 2.62310540e-02 * T - 9.29123050e-06 * T2 - 4.78372720e-09 * T3 + 3.34805430e-12 * T4) * 0.0178367579908676; // species 40: C4H2 result += y[40] * - (+5.43978000e-02 + 4.16269600e-02 * T - 6.58717840e-05 * T2 + + (+1.05439780e+00 + 4.16269600e-02 * T - 6.58717840e-05 * T2 + 5.32570750e-08 * T3 - 1.66831620e-11 * T4) * 0.0199760287654814; // species 41: iC4H3 result += y[41] * - (+2.72214820e+00 + 2.59575430e-02 * T - 2.63563430e-05 * T2 + + (+3.72214820e+00 + 2.59575430e-02 * T - 2.63563430e-05 * T2 + 1.55089200e-08 * T3 - 3.80405650e-12 * T4) * 0.0195817341583771; // species 42: C4H4 result += y[42] * - (-4.11429520e-01 + 3.65466850e-02 * T - 3.41069680e-05 * T2 + + (+5.88570480e-01 + 3.65466850e-02 * T - 3.41069680e-05 * T2 + 1.66526190e-08 * T3 - 3.00646230e-12 * T4) * 0.0192027037406867; // species 43: iC4H5 result += y[43] * - (-8.86918950e-01 + 4.09506150e-02 * T - 3.54135810e-05 * T2 + + (+1.13081050e-01 + 4.09506150e-02 * T - 3.54135810e-05 * T2 + 1.55309690e-08 * T3 - 2.33551220e-12 * T4) * 0.0188380679677492; // species 44: C4H5-2 result += y[44] * - (+1.96962800e+00 + 2.44422450e-02 * T - 9.12514240e-06 * T2 - + (+2.96962800e+00 + 2.44422450e-02 * T - 9.12514240e-06 * T2 - 4.24668710e-18 * T3 + 1.63047280e-21 * T4) * 0.0188380679677492; // species 45: C4H6 result += y[45] * - (-8.87155350e-01 + 3.43690220e-02 * T - 1.11073920e-05 * T2 - + (+1.12844650e-01 + 3.43690220e-02 * T - 1.11073920e-05 * T2 - 9.21066600e-09 * T3 + 6.20651790e-12 * T4) * 0.0184870221104784; // species 46: C4H612 result += y[46] * - (+2.34670000e-02 + 3.49591900e-02 * T - 2.20090500e-05 * T2 + + (+1.02346700e+00 + 3.49591900e-02 * T - 2.20090500e-05 * T2 + 6.94227200e-09 * T3 - 7.87918700e-13 * T4) * 0.0184870221104784; // species 47: C4H6-2 result += y[47] * - (+1.13733380e+00 + 2.64862290e-02 * T - 9.05687110e-06 * T2 - + (+2.13733380e+00 + 2.64862290e-02 * T - 9.05687110e-06 * T2 - 5.53863970e-19 * T3 + 2.12818840e-22 * T4) * 0.0184870221104784; // species 48: C4H7 result += y[48] * - (-2.55505680e-01 + 3.96788570e-02 * T - 2.28980860e-05 * T2 + + (+7.44494320e-01 + 3.96788570e-02 * T - 2.28980860e-05 * T2 + 2.13529730e-09 * T3 + 2.30963750e-12 * T4) * 0.0181488203266788; // species 49: C4H81 result += y[49] * - (+1.81138000e-01 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - + (+1.18113800e+00 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - 2.46548880e-08 * T3 + 1.11101930e-11 * T4) * 0.0178227703714265; // species 50: pC4H9 result += y[50] * - (+2.08704200e-01 + 3.82974970e-02 * T - 7.26605090e-06 * T2 - + (+1.20870420e+00 + 3.82974970e-02 * T - 7.26605090e-06 * T2 - 1.54285470e-08 * T3 + 8.68594350e-12 * T4) * 0.0175082288675678; // species 55: N2 result += y[55] * - (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * 0.0356964374955379; } else { // species 0: H result += y[0] * - (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * 0.9920634920634921; // species 1: O result += y[1] * - (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * 0.0625039064941559; // species 2: OH result += y[2] * - (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + (+2.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * 0.0587993179279120; // species 3: HO2 result += y[3] * - (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * 0.0302975216627280; // species 4: H2 result += y[4] * - (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * 0.4960317460317460; // species 5: H2O result += y[5] * - (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * 0.0555092978073827; // species 6: H2O2 result += y[6] * - (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * 0.0293996589639560; // species 7: O2 result += y[7] * - (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * 0.0312519532470779; // species 8: CH result += y[8] * - (+1.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - + (+2.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * 0.0768108149627468; // species 9: CH2 result += y[9] * - (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * 0.0712910814857061; // species 10: CH2* result += y[10] * - (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * 0.0712910814857061; // species 11: CH3 result += y[11] * - (+1.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + + (+2.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * 0.0665114732291320; // species 12: CH4 result += y[12] * - (-9.25148505e-01 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + + (+7.48514950e-02 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * 0.0623324814560868; // species 13: HCO result += y[13] * - (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * 0.0344613688055690; // species 14: CH2O result += y[14] * - (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * 0.0333044694598015; // species 15: CH3O result += y[15] * - (+3.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + + (+4.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * 0.0322227234645872; // species 16: CH2OH result += y[16] * - (+4.09314370e+00 + 5.94761260e-03 * T - 2.06497460e-06 * T2 + + (+5.09314370e+00 + 5.94761260e-03 * T - 2.06497460e-06 * T2 + 3.23008173e-10 * T3 - 1.88125902e-14 * T4) * 0.0322227234645872; // species 17: CH3OH result += y[17] * - (+7.89707910e-01 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + + (+1.78970791e+00 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * 0.0312090381374446; // species 18: CO result += y[18] * - (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * 0.0357015351660121; // species 19: CO2 result += y[19] * - (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * 0.0227226249176305; // species 20: C2H result += y[20] * - (+2.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + + (+3.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * 0.0399520575309628; // species 21: C2H2 result += y[21] * - (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * 0.0384054074813734; // species 22: C2H3 result += y[22] * - (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * 0.0369740442209569; // species 23: C2H4 result += y[23] * - (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * 0.0356455407428531; // species 24: C2H5 result += y[24] * - (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * 0.0344091941366733; // species 25: C2H6 result += y[25] * - (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * 0.0332557366145660; // species 26: HCCO result += y[26] * - (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * 0.0243730044602598; // species 27: CH2CO result += y[27] * - (+3.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + + (+4.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * 0.0237885672145967; // species 28: CH3CO result += y[28] * - (+4.94477310e+00 + 7.86672050e-03 * T - 2.88658820e-06 * T2 + + (+5.94477310e+00 + 7.86672050e-03 * T - 2.88658820e-06 * T2 + 4.72708750e-10 * T3 - 2.85998610e-14 * T4) * 0.0232315019165989; // species 29: CH2CHO result += y[29] * - (+4.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + + (+5.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + 4.07030410e-10 * T3 - 2.17601710e-14 * T4) * 0.0232315019165989; // species 30: CH3CHO result += y[30] * - (+4.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + + (+5.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * 0.0226999296302181; // species 31: C3H3 result += y[31] * - (+6.14221880e+00 + 7.61902005e-03 * T - 2.67459950e-06 * T2 + + (+7.14221880e+00 + 7.61902005e-03 * T - 2.67459950e-06 * T2 + 4.24914801e-10 * T3 - 2.51475415e-14 * T4) * 0.0256036049875823; // species 32: pC3H4 result += y[32] * - (+5.02524000e+00 + 1.13365420e-02 * T - 4.02233910e-06 * T2 + + (+6.02524000e+00 + 1.13365420e-02 * T - 4.02233910e-06 * T2 + 6.43760630e-10 * T3 - 3.82996350e-14 * T4) * 0.0249594409085237; // species 33: aC3H4 result += y[33] * - (+5.31687220e+00 + 1.11337280e-02 * T - 3.96293780e-06 * T2 + + (+6.31687220e+00 + 1.11337280e-02 * T - 3.96293780e-06 * T2 + 6.35642380e-10 * T3 - 3.78755400e-14 * T4) * 0.0249594409085237; // species 34: aC3H5 result += y[34] * - (+5.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + + (+6.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + 1.10808010e-09 * T3 - 9.03638870e-14 * T4) * 0.0243468945535997; // species 35: CH3CCH2 result += y[35] * - (+4.42555280e+00 + 1.55110720e-02 * T - 5.66783500e-06 * T2 + + (+5.42555280e+00 + 1.55110720e-02 * T - 5.66783500e-06 * T2 + 7.92243880e-10 * T3 - 1.68780340e-14 * T4) * 0.0243468945535997; // species 36: C3H6 result += y[36] * - (+5.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + + (+6.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + 7.21202200e-10 * T3 - 3.76620400e-14 * T4) * 0.0237636938285687; // species 37: nC3H7 result += y[37] * - (+6.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + + (+7.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * 0.0232077792476038; // species 38: iC3H7 result += y[38] * - (+5.51927410e+00 + 1.72201040e-02 * T - 5.73642170e-06 * T2 + + (+6.51927410e+00 + 1.72201040e-02 * T - 5.73642170e-06 * T2 + 8.41307320e-10 * T3 - 4.45659130e-14 * T4) * 0.0232077792476038; // species 39: C2H3CHO result += y[39] * - (+4.81118680e+00 + 1.71142560e-02 * T - 7.48341610e-06 * T2 + + (+5.81118680e+00 + 1.71142560e-02 * T - 7.48341610e-06 * T2 + 1.42522490e-09 * T3 - 9.17468410e-14 * T4) * 0.0178367579908676; // species 40: C4H2 result += y[40] * - (+8.15763280e+00 + 5.54305180e-03 * T - 1.35916040e-06 * T2 + + (+9.15763280e+00 + 5.54305180e-03 * T - 1.35916040e-06 * T2 + 1.87800750e-11 * T3 + 2.31895360e-14 * T4) * 0.0199760287654814; // species 41: iC4H3 result += y[41] * - (+6.65385480e+00 + 1.12040550e-02 * T - 4.64013420e-06 * T2 + + (+7.65385480e+00 + 1.12040550e-02 * T - 4.64013420e-06 * T2 + 8.67866390e-10 * T3 - 5.74305620e-14 * T4) * 0.0195817341583771; // species 42: C4H4 result += y[42] * - (+6.25396010e+00 + 1.39140940e-02 * T - 5.29322140e-06 * T2 + + (+7.25396010e+00 + 1.39140940e-02 * T - 5.29322140e-06 * T2 + 8.34804500e-10 * T3 - 3.51978820e-14 * T4) * 0.0192027037406867; // species 43: iC4H5 result += y[43] * - (+5.96460290e+00 + 1.82743330e-02 * T - 7.81337350e-06 * T2 + + (+6.96460290e+00 + 1.82743330e-02 * T - 7.81337350e-06 * T2 + 1.52921540e-09 * T3 - 1.09204930e-13 * T4) * 0.0188380679677492; // species 44: C4H5-2 result += y[44] * - (+1.35381710e+01 - 8.56770560e-03 * T + 2.35595240e-05 * T2 - + (+1.45381710e+01 - 8.56770560e-03 * T + 2.35595240e-05 * T2 - 1.36763790e-08 * T3 + 2.44369270e-12 * T4) * 0.0188380679677492; // species 45: C4H6 result += y[45] * - (+7.86731340e+00 + 1.49186700e-02 * T - 3.15487160e-06 * T2 - + (+8.86731340e+00 + 1.49186700e-02 * T - 3.15487160e-06 * T2 - 4.18413300e-10 * T3 + 1.57612580e-13 * T4) * 0.0184870221104784; // species 46: C4H612 result += y[46] * - (+1.68155700e+01 - 4.25750200e-03 * T + 1.05118500e-05 * T2 - + (+1.78155700e+01 - 4.25750200e-03 * T + 1.05118500e-05 * T2 - 4.47384400e-09 * T3 + 5.84813800e-13 * T4) * 0.0184870221104784; // species 47: C4H6-2 result += y[47] * - (+8.03381330e+00 + 8.21245100e-03 * T + 7.17539520e-06 * T2 - + (+9.03381330e+00 + 8.21245100e-03 * T + 7.17539520e-06 * T2 - 5.88343340e-09 * T3 + 1.03439150e-12 * T4) * 0.0184870221104784; // species 48: C4H7 result += y[48] * - (+6.01348350e+00 + 2.26345580e-02 * T - 9.25454700e-06 * T2 + + (+7.01348350e+00 + 2.26345580e-02 * T - 9.25454700e-06 * T2 + 1.68079270e-09 * T3 - 1.04086170e-13 * T4) * 0.0181488203266788; // species 49: C4H81 result += y[49] * - (+1.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + + (+2.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + 3.30896620e-09 * T3 - 2.53610450e-13 * T4) * 0.0178227703714265; // species 50: pC4H9 result += y[50] * - (+7.68223950e+00 + 2.36910710e-02 * T - 7.59488650e-06 * T2 + + (+8.68223950e+00 + 2.36910710e-02 * T - 7.59488650e-06 * T2 + 6.64271360e-10 * T3 + 5.48451360e-14 * T4) * 0.0175082288675678; // species 55: N2 result += y[55] * - (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; } @@ -5024,13 +4780,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1391) { // species 51: NC12H26 result += y[51] * - (-3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + (-2.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + 3.07441268e-08 * T3 - 4.03602230e-12 * T4) * 0.0058706117177410; } else { // species 51: NC12H26 result += y[51] * - (+3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + (+3.85095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * 0.0058706117177410; } @@ -5039,23 +4795,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1392) { // species 52: C6H12 result += y[52] * - (-2.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + + (-1.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + 1.56967343e-08 * T3 - 2.21296175e-12 * T4) * 0.0118818469142844; // species 54: C5H10 result += y[54] * - (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * 0.0142582162971412; } else { // species 52: C6H12 result += y[52] * - (+1.68337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + + (+1.78337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + 1.40819768e-09 * T3 - 8.15124244e-14 * T4) * 0.0118818469142844; // species 54: C5H10 result += y[54] * - (+1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + (+1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * 0.0142582162971412; } @@ -5064,764 +4820,649 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1389) { // species 53: C6H11 result += y[53] * - (-2.55544944e+00 + 6.76865602e-02 * T - 4.47048635e-05 * T2 + + (-1.55544944e+00 + 6.76865602e-02 * T - 4.47048635e-05 * T2 + 1.52236630e-08 * T3 - 2.14346377e-12 * T4) * 0.0120258796930996; } else { // species 53: C6H11 result += y[53] * - (+1.67336550e+01 + 2.48934775e-02 * T - 8.59991450e-06 * T2 + + (+1.77336550e+01 + 2.48934775e-02 * T - 8.59991450e-06 * T2 + 1.34412828e-09 * T3 - 7.83475666e-14 * T4) * 0.0120258796930996; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[56]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[56]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 56; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H - result += - y[0] * - (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + - 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[0] * + (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * + 0.9920634920634921; // species 1: O - result += - y[1] * - (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * - 0.0625039064941559; + result += y[1] * + (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * + 0.0625039064941559; // species 2: OH - result += - y[2] * - (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * - 0.0587993179279120; + result += y[2] * + (+3.12530561e+00 - 3.22544939e-03 * T + 6.52764691e-06 * T2 - + 5.79853643e-09 * T3 + 2.06237379e-12 * T4) * + 0.0587993179279120; // species 3: HO2 - result += - y[3] * - (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * - 0.0302975216627280; + result += y[3] * + (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * + 0.0302975216627280; // species 4: H2 - result += - y[4] * - (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + - 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * - 0.4960317460317460; + result += y[4] * + (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * + 0.4960317460317460; // species 5: H2O - result += - y[5] * - (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * + 0.0555092978073827; // species 6: H2O2 - result += - y[6] * - (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * - 0.0293996589639560; - // species 7: O2 - result += - y[7] * - (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * - 0.0312519532470779; + result += y[6] * + (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * + 0.0293996589639560; + // species 7: O2 + result += y[7] * + (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * + 0.0312519532470779; // species 8: CH - result += - y[8] * - (+3.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + - 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * - 0.0768108149627468; + result += y[8] * + (+2.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + + 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * + 0.0768108149627468; // species 9: CH2 - result += - y[9] * - (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * - 0.0712910814857061; + result += y[9] * + (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * + 0.0712910814857061; // species 10: CH2* - result += - y[10] * - (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * - 0.0712910814857061; + result += y[10] * + (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * + 0.0712910814857061; // species 11: CH3 - result += - y[11] * - (+3.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - - 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * - 0.0665114732291320; + result += y[11] * + (+2.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - + 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * + 0.0665114732291320; // species 12: CH4 - result += - y[12] * - (+5.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - - 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * - 0.0623324814560868; + result += y[12] * + (+4.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - + 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * + 0.0623324814560868; // species 13: HCO - result += - y[13] * - (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * - 0.0344613688055690; + result += y[13] * + (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * + 0.0344613688055690; // species 14: CH2O - result += - y[14] * - (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * - 0.0333044694598015; + result += y[14] * + (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * + 0.0333044694598015; // species 15: CH3O - result += - y[15] * - (+3.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - - 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * - 0.0322227234645872; + result += y[15] * + (+2.71180502e+00 - 2.80463306e-03 * T + 3.76550971e-05 * T2 - + 4.73072089e-08 * T3 + 1.86588420e-11 * T4) * + 0.0322227234645872; // species 16: CH2OH - result += - y[16] * - (+4.47834367e+00 - 6.75351550e-04 * T + 9.28283267e-06 * T2 - - 9.12172650e-09 * T3 + 2.95814900e-12 * T4 - 3.50072890e+03 * invT) * - 0.0322227234645872; + result += y[16] * + (+3.47834367e+00 - 1.35070310e-03 * T + 2.78484980e-05 * T2 - + 3.64869060e-08 * T3 + 1.47907450e-11 * T4) * + 0.0322227234645872; // species 17: CH3OH - result += - y[17] * - (+5.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - - 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * - 0.0312090381374446; + result += y[17] * + (+4.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - + 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * + 0.0312090381374446; // species 18: CO - result += - y[18] * - (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + - 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * - 0.0357015351660121; + result += y[18] * + (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * + 0.0357015351660121; // species 19: CO2 - result += - y[19] * - (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + - 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * - 0.0227226249176305; + result += y[19] * + (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * + 0.0227226249176305; // species 20: C2H - result += - y[20] * - (+2.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + - 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * - 0.0399520575309628; + result += y[20] * + (+1.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + + 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * + 0.0399520575309628; // species 21: C2H2 - result += - y[21] * - (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + - 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * - 0.0384054074813734; + result += y[21] * + (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * + 0.0384054074813734; // species 22: C2H3 - result += - y[22] * - (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * - 0.0369740442209569; + result += y[22] * + (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * + 0.0369740442209569; // species 23: C2H4 - result += - y[23] * - (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * - 0.0356455407428531; + result += y[23] * + (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * + 0.0356455407428531; // species 24: C2H5 - result += - y[24] * - (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * - 0.0344091941366733; + result += y[24] * + (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * + 0.0344091941366733; // species 25: C2H6 - result += - y[25] * - (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * - 0.0332557366145660; + result += y[25] * + (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * + 0.0332557366145660; // species 26: HCCO - result += - y[26] * - (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + - 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * - 0.0243730044602598; + result += y[26] * + (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * + 0.0243730044602598; // species 27: CH2CO - result += - y[27] * - (+2.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + - 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.27000000e+03 * invT) * - 0.0237885672145967; + result += y[27] * + (+1.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + + 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * + 0.0237885672145967; // species 28: CH3CO - result += - y[28] * - (+4.16342570e+00 - 1.16308050e-04 * T + 1.14226067e-05 * T2 - - 1.10263067e-08 * T3 + 3.45512240e-12 * T4 - 2.65745290e+03 * invT) * - 0.0232315019165989; + result += y[28] * + (+3.16342570e+00 - 2.32616100e-04 * T + 3.42678200e-05 * T2 - + 4.41052270e-08 * T3 + 1.72756120e-11 * T4) * + 0.0232315019165989; // species 29: CH2CHO - result += - y[29] * - (+3.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - - 1.78964578e-09 * T3 + 5.73477020e-13 * T4 + 6.20000000e+01 * invT) * - 0.0232315019165989; + result += y[29] * + (+2.40906240e+00 + 1.07385740e-02 * T + 1.89149250e-06 * T2 - + 7.15858310e-09 * T3 + 2.86738510e-12 * T4) * + 0.0232315019165989; // species 30: CH3CHO - result += - y[30] * - (+4.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - - 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * - 0.0226999296302181; + result += y[30] * + (+3.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - + 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * + 0.0226999296302181; // species 31: C3H3 - result += - y[31] * - (+1.35110927e+00 + 1.63705612e-02 * T - 1.57942378e-05 * T2 + - 9.40774520e-09 * T3 - 2.37081846e-12 * T4 + 4.01057783e+04 * invT) * - 0.0256036049875823; + result += y[31] * + (+3.51109270e-01 + 3.27411223e-02 * T - 4.73827135e-05 * T2 + + 3.76309808e-08 * T3 - 1.18540923e-11 * T4) * + 0.0256036049875823; // species 32: pC3H4 - result += - y[32] * - (+2.68038690e+00 + 7.89982550e-03 * T + 8.35686533e-07 * T2 - - 3.41440575e-09 * T3 + 1.32308570e-12 * T4 + 2.08023740e+04 * invT) * - 0.0249594409085237; + result += y[32] * + (+1.68038690e+00 + 1.57996510e-02 * T + 2.50705960e-06 * T2 - + 1.36576230e-08 * T3 + 6.61542850e-12 * T4) * + 0.0249594409085237; // species 33: aC3H4 - result += - y[33] * - (+2.61304450e+00 + 6.06128750e-03 * T + 6.17996000e-06 * T2 - - 8.63128725e-09 * T3 + 3.06701580e-12 * T4 + 2.15415670e+04 * invT) * - 0.0249594409085237; + result += y[33] * + (+1.61304450e+00 + 1.21225750e-02 * T + 1.85398800e-05 * T2 - + 3.45251490e-08 * T3 + 1.53350790e-11 * T4) * + 0.0249594409085237; // species 34: aC3H5 - result += - y[34] * - (+1.36318350e+00 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - - 8.33888875e-09 * T3 + 3.16931420e-12 * T4 + 1.92456290e+04 * invT) * - 0.0243468945535997; + result += y[34] * + (+3.63183500e-01 + 1.98138210e-02 * T + 1.24970600e-05 * T2 - + 3.33555550e-08 * T3 + 1.58465710e-11 * T4) * + 0.0243468945535997; // species 35: CH3CCH2 - result += - y[35] * - (+1.73292090e+00 + 1.11973100e-02 * T - 1.71635370e-06 * T2 - - 1.68991165e-09 * T3 + 7.65064220e-13 * T4 + 2.90404980e+04 * invT) * - 0.0243468945535997; + result += y[35] * + (+7.32920900e-01 + 2.23946200e-02 * T - 5.14906110e-06 * T2 - + 6.75964660e-09 * T3 + 3.82532110e-12 * T4) * + 0.0243468945535997; // species 36: C3H6 - result += - y[36] * - (+1.49330700e+00 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - - 4.17228000e-09 * T3 + 1.43162920e-12 * T4 + 1.07482600e+03 * invT) * - 0.0237636938285687; + result += y[36] * + (+4.93307000e-01 + 2.09251800e-02 * T + 4.48679400e-06 * T2 - + 1.66891200e-08 * T3 + 7.15814600e-12 * T4) * + 0.0237636938285687; // species 37: nC3H7 - result += - y[37] * - (+1.04911730e+00 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - - 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * - 0.0232077792476038; + result += y[37] * + (+4.91173000e-02 + 2.60089730e-02 * T + 2.35425160e-06 * T2 - + 1.95951320e-08 * T3 + 9.37202070e-12 * T4) * + 0.0232077792476038; // species 38: iC3H7 - result += - y[38] * - (+1.44491990e+00 + 1.04995560e-02 * T + 2.56787407e-06 * T2 - - 4.61906325e-09 * T3 + 1.42565924e-12 * T4 + 9.42237240e+03 * invT) * - 0.0232077792476038; + result += y[38] * + (+4.44919900e-01 + 2.09991120e-02 * T + 7.70362220e-06 * T2 - + 1.84762530e-08 * T3 + 7.12829620e-12 * T4) * + 0.0232077792476038; // species 39: C2H3CHO - result += - y[39] * - (+1.27134980e+00 + 1.31155270e-02 * T - 3.09707683e-06 * T2 - - 1.19593180e-09 * T3 + 6.69610860e-13 * T4 - 9.33573440e+03 * invT) * - 0.0178367579908676; + result += y[39] * + (+2.71349800e-01 + 2.62310540e-02 * T - 9.29123050e-06 * T2 - + 4.78372720e-09 * T3 + 3.34805430e-12 * T4) * + 0.0178367579908676; // species 40: C4H2 - result += - y[40] * - (+1.05439780e+00 + 2.08134800e-02 * T - 2.19572613e-05 * T2 + - 1.33142687e-08 * T3 - 3.33663240e-12 * T4 + 5.41852110e+04 * invT) * - 0.0199760287654814; + result += y[40] * + (+5.43978000e-02 + 4.16269600e-02 * T - 6.58717840e-05 * T2 + + 5.32570750e-08 * T3 - 1.66831620e-11 * T4) * + 0.0199760287654814; // species 41: iC4H3 - result += - y[41] * - (+3.72214820e+00 + 1.29787715e-02 * T - 8.78544767e-06 * T2 + - 3.87723000e-09 * T3 - 7.60811300e-13 * T4 + 5.88371210e+04 * invT) * - 0.0195817341583771; + result += y[41] * + (+2.72214820e+00 + 2.59575430e-02 * T - 2.63563430e-05 * T2 + + 1.55089200e-08 * T3 - 3.80405650e-12 * T4) * + 0.0195817341583771; // species 42: C4H4 - result += - y[42] * - (+5.88570480e-01 + 1.82733425e-02 * T - 1.13689893e-05 * T2 + - 4.16315475e-09 * T3 - 6.01292460e-13 * T4 + 3.33594920e+04 * invT) * - 0.0192027037406867; + result += y[42] * + (-4.11429520e-01 + 3.65466850e-02 * T - 3.41069680e-05 * T2 + + 1.66526190e-08 * T3 - 3.00646230e-12 * T4) * + 0.0192027037406867; // species 43: iC4H5 - result += - y[43] * - (+1.13081050e-01 + 2.04753075e-02 * T - 1.18045270e-05 * T2 + - 3.88274225e-09 * T3 - 4.67102440e-13 * T4 + 3.63833710e+04 * invT) * - 0.0188380679677492; + result += y[43] * + (-8.86918950e-01 + 4.09506150e-02 * T - 3.54135810e-05 * T2 + + 1.55309690e-08 * T3 - 2.33551220e-12 * T4) * + 0.0188380679677492; // species 44: C4H5-2 - result += - y[44] * - (+2.96962800e+00 + 1.22211225e-02 * T - 3.04171413e-06 * T2 - - 1.06167177e-18 * T3 + 3.26094560e-22 * T4 + 3.55033160e+04 * invT) * - 0.0188380679677492; + result += y[44] * + (+1.96962800e+00 + 2.44422450e-02 * T - 9.12514240e-06 * T2 - + 4.24668710e-18 * T3 + 1.63047280e-21 * T4) * + 0.0188380679677492; // species 45: C4H6 - result += - y[45] * - (+1.12844650e-01 + 1.71845110e-02 * T - 3.70246400e-06 * T2 - - 2.30266650e-09 * T3 + 1.24130358e-12 * T4 + 1.18022700e+04 * invT) * - 0.0184870221104784; + result += y[45] * + (-8.87155350e-01 + 3.43690220e-02 * T - 1.11073920e-05 * T2 - + 9.21066600e-09 * T3 + 6.20651790e-12 * T4) * + 0.0184870221104784; // species 46: C4H612 - result += - y[46] * - (+1.02346700e+00 + 1.74795950e-02 * T - 7.33635000e-06 * T2 + - 1.73556800e-09 * T3 - 1.57583740e-13 * T4 + 1.81179900e+04 * invT) * - 0.0184870221104784; + result += y[46] * + (+2.34670000e-02 + 3.49591900e-02 * T - 2.20090500e-05 * T2 + + 6.94227200e-09 * T3 - 7.87918700e-13 * T4) * + 0.0184870221104784; // species 47: C4H6-2 - result += - y[47] * - (+2.13733380e+00 + 1.32431145e-02 * T - 3.01895703e-06 * T2 - - 1.38465992e-19 * T3 + 4.25637680e-23 * T4 + 1.57109020e+04 * invT) * - 0.0184870221104784; + result += y[47] * + (+1.13733380e+00 + 2.64862290e-02 * T - 9.05687110e-06 * T2 - + 5.53863970e-19 * T3 + 2.12818840e-22 * T4) * + 0.0184870221104784; // species 48: C4H7 - result += - y[48] * - (+7.44494320e-01 + 1.98394285e-02 * T - 7.63269533e-06 * T2 + - 5.33824325e-10 * T3 + 4.61927500e-13 * T4 + 2.26533280e+04 * invT) * - 0.0181488203266788; + result += y[48] * + (-2.55505680e-01 + 3.96788570e-02 * T - 2.28980860e-05 * T2 + + 2.13529730e-09 * T3 + 2.30963750e-12 * T4) * + 0.0181488203266788; // species 49: C4H81 - result += - y[49] * - (+1.18113800e+00 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - - 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT) * - 0.0178227703714265; + result += y[49] * + (+1.81138000e-01 + 3.08533800e-02 * T + 5.08652470e-06 * T2 - + 2.46548880e-08 * T3 + 1.11101930e-11 * T4) * + 0.0178227703714265; // species 50: pC4H9 - result += - y[50] * - (+1.20870420e+00 + 1.91487485e-02 * T - 2.42201697e-06 * T2 - - 3.85713675e-09 * T3 + 1.73718870e-12 * T4 + 7.32210400e+03 * invT) * - 0.0175082288675678; + result += y[50] * + (+2.08704200e-01 + 3.82974970e-02 * T - 7.26605090e-06 * T2 - + 1.54285470e-08 * T3 + 8.68594350e-12 * T4) * + 0.0175082288675678; // species 55: N2 - result += - y[55] * - (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * - 0.0356964374955379; + result += y[55] * + (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * + 0.0356964374955379; } else { // species 0: H - result += - y[0] * - (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[0] * + (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * + 0.9920634920634921; // species 1: O - result += - y[1] * - (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * - 0.0625039064941559; + result += y[1] * + (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * + 0.0625039064941559; // species 2: OH - result += - y[2] * - (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + - 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * - 0.0587993179279120; + result += y[2] * + (+1.86472886e+00 + 1.05650448e-03 * T - 2.59082758e-07 * T2 + + 3.05218674e-11 * T3 - 1.33195876e-15 * T4) * + 0.0587993179279120; // species 3: HO2 - result += - y[3] * - (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * - 0.0302975216627280; + result += y[3] * + (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * + 0.0302975216627280; // species 4: H2 - result += - y[4] * - (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * - 0.4960317460317460; + result += y[4] * + (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * + 0.4960317460317460; // species 5: H2O - result += - y[5] * - (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * + 0.0555092978073827; // species 6: H2O2 - result += - y[6] * - (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + - 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * - 0.0293996589639560; + result += y[6] * + (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * + 0.0293996589639560; // species 7: O2 - result += - y[7] * - (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + - 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * - 0.0312519532470779; + result += y[7] * + (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * + 0.0312519532470779; // species 8: CH - result += - y[8] * - (+2.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - - 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * - 0.0768108149627468; + result += y[8] * + (+1.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - + 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * + 0.0768108149627468; // species 9: CH2 - result += - y[9] * - (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + - 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * - 0.0712910814857061; + result += y[9] * + (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * + 0.0712910814857061; // species 10: CH2* - result += - y[10] * - (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + - 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * - 0.0712910814857061; + result += y[10] * + (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * + 0.0712910814857061; // species 11: CH3 - result += - y[11] * - (+2.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + - 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * - 0.0665114732291320; + result += y[11] * + (+1.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + + 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * + 0.0665114732291320; // species 12: CH4 - result += - y[12] * - (+7.48514950e-02 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + - 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * - 0.0623324814560868; + result += y[12] * + (-9.25148505e-01 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + + 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * + 0.0623324814560868; // species 13: HCO - result += - y[13] * - (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + - 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * - 0.0344613688055690; + result += y[13] * + (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * + 0.0344613688055690; // species 14: CH2O - result += - y[14] * - (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + - 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * - 0.0333044694598015; + result += y[14] * + (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * + 0.0333044694598015; // species 15: CH3O - result += - y[15] * - (+4.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + - 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * - 0.0322227234645872; + result += y[15] * + (+3.75779238e+00 + 7.44142474e-03 * T - 2.69705176e-06 * T2 + + 4.38090504e-10 * T3 - 2.63537098e-14 * T4) * + 0.0322227234645872; // species 16: CH2OH - result += - y[16] * - (+5.09314370e+00 + 2.97380630e-03 * T - 6.88324867e-07 * T2 + - 8.07520433e-11 * T3 - 3.76251804e-15 * T4 - 4.03409640e+03 * invT) * - 0.0322227234645872; + result += y[16] * + (+4.09314370e+00 + 5.94761260e-03 * T - 2.06497460e-06 * T2 + + 3.23008173e-10 * T3 - 1.88125902e-14 * T4) * + 0.0322227234645872; // species 17: CH3OH - result += - y[17] * - (+1.78970791e+00 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + - 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * - 0.0312090381374446; + result += y[17] * + (+7.89707910e-01 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + + 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * + 0.0312090381374446; // species 18: CO - result += - y[18] * - (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + - 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * - 0.0357015351660121; + result += y[18] * + (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * + 0.0357015351660121; // species 19: CO2 - result += - y[19] * - (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + - 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * - 0.0227226249176305; + result += y[19] * + (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * + 0.0227226249176305; // species 20: C2H - result += - y[20] * - (+3.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + - 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * - 0.0399520575309628; + result += y[20] * + (+2.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + + 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * + 0.0399520575309628; // species 21: C2H2 - result += - y[21] * - (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + - 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * - 0.0384054074813734; + result += y[21] * + (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * + 0.0384054074813734; // species 22: C2H3 - result += - y[22] * - (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + - 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * - 0.0369740442209569; + result += y[22] * + (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * + 0.0369740442209569; // species 23: C2H4 - result += - y[23] * - (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + - 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * - 0.0356455407428531; + result += y[23] * + (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * + 0.0356455407428531; // species 24: C2H5 - result += - y[24] * - (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + - 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * - 0.0344091941366733; + result += y[24] * + (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * + 0.0344091941366733; // species 25: C2H6 - result += - y[25] * - (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + - 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * - 0.0332557366145660; + result += y[25] * + (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * + 0.0332557366145660; // species 26: HCCO - result += - y[26] * - (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + - 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * - 0.0243730044602598; + result += y[26] * + (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * + 0.0243730044602598; // species 27: CH2CO - result += - y[27] * - (+4.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + - 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.77850000e+03 * invT) * - 0.0237885672145967; + result += y[27] * + (+3.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + + 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * + 0.0237885672145967; // species 28: CH3CO - result += - y[28] * - (+5.94477310e+00 + 3.93336025e-03 * T - 9.62196067e-07 * T2 + - 1.18177188e-10 * T3 - 5.71997220e-15 * T4 - 3.78730750e+03 * invT) * - 0.0232315019165989; + result += y[28] * + (+4.94477310e+00 + 7.86672050e-03 * T - 2.88658820e-06 * T2 + + 4.72708750e-10 * T3 - 2.85998610e-14 * T4) * + 0.0232315019165989; // species 29: CH2CHO - result += - y[29] * - (+5.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + - 1.01757603e-10 * T3 - 4.35203420e-15 * T4 - 9.69500000e+02 * invT) * - 0.0232315019165989; + result += y[29] * + (+4.97566990e+00 + 8.13059140e-03 * T - 2.74362450e-06 * T2 + + 4.07030410e-10 * T3 - 2.17601710e-14 * T4) * + 0.0232315019165989; // species 30: CH3CHO - result += - y[30] * - (+5.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + - 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * - 0.0226999296302181; + result += y[30] * + (+4.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + + 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * + 0.0226999296302181; // species 31: C3H3 - result += - y[31] * - (+7.14221880e+00 + 3.80951002e-03 * T - 8.91533167e-07 * T2 + - 1.06228700e-10 * T3 - 5.02950830e-15 * T4 + 3.89087427e+04 * invT) * - 0.0256036049875823; + result += y[31] * + (+6.14221880e+00 + 7.61902005e-03 * T - 2.67459950e-06 * T2 + + 4.24914801e-10 * T3 - 2.51475415e-14 * T4) * + 0.0256036049875823; // species 32: pC3H4 - result += - y[32] * - (+6.02524000e+00 + 5.66827100e-03 * T - 1.34077970e-06 * T2 + - 1.60940157e-10 * T3 - 7.65992700e-15 * T4 + 1.96209420e+04 * invT) * - 0.0249594409085237; + result += y[32] * + (+5.02524000e+00 + 1.13365420e-02 * T - 4.02233910e-06 * T2 + + 6.43760630e-10 * T3 - 3.82996350e-14 * T4) * + 0.0249594409085237; // species 33: aC3H4 - result += - y[33] * - (+6.31687220e+00 + 5.56686400e-03 * T - 1.32097927e-06 * T2 + - 1.58910595e-10 * T3 - 7.57510800e-15 * T4 + 2.01174950e+04 * invT) * - 0.0249594409085237; + result += y[33] * + (+5.31687220e+00 + 1.11337280e-02 * T - 3.96293780e-06 * T2 + + 6.35642380e-10 * T3 - 3.78755400e-14 * T4) * + 0.0249594409085237; // species 34: aC3H5 - result += - y[34] * - (+6.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + - 2.77020025e-10 * T3 - 1.80727774e-14 * T4 + 1.74824490e+04 * invT) * - 0.0243468945535997; + result += y[34] * + (+5.50078770e+00 + 1.43247310e-02 * T - 5.67816320e-06 * T2 + + 1.10808010e-09 * T3 - 9.03638870e-14 * T4) * + 0.0243468945535997; // species 35: CH3CCH2 - result += - y[35] * - (+5.42555280e+00 + 7.75553600e-03 * T - 1.88927833e-06 * T2 + - 1.98060970e-10 * T3 - 3.37560680e-15 * T4 + 2.78430270e+04 * invT) * - 0.0243468945535997; + result += y[35] * + (+4.42555280e+00 + 1.55110720e-02 * T - 5.66783500e-06 * T2 + + 7.92243880e-10 * T3 - 1.68780340e-14 * T4) * + 0.0243468945535997; // species 36: C3H6 - result += - y[36] * - (+6.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + - 1.80300550e-10 * T3 - 7.53240800e-15 * T4 - 9.23570300e+02 * invT) * - 0.0237636938285687; + result += y[36] * + (+5.73225700e+00 + 1.49083400e-02 * T - 4.94989900e-06 * T2 + + 7.21202200e-10 * T3 - 3.76620400e-14 * T4) * + 0.0237636938285687; // species 37: nC3H7 - result += - y[37] * - (+7.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + - 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * - 0.0232077792476038; + result += y[37] * + (+6.70974790e+00 + 1.60314850e-02 * T - 5.27202380e-06 * T2 + + 7.58883520e-10 * T3 - 3.88627190e-14 * T4) * + 0.0232077792476038; // species 38: iC3H7 - result += - y[38] * - (+6.51927410e+00 + 8.61005200e-03 * T - 1.91214057e-06 * T2 + - 2.10326830e-10 * T3 - 8.91318260e-15 * T4 + 7.32271930e+03 * invT) * - 0.0232077792476038; + result += y[38] * + (+5.51927410e+00 + 1.72201040e-02 * T - 5.73642170e-06 * T2 + + 8.41307320e-10 * T3 - 4.45659130e-14 * T4) * + 0.0232077792476038; // species 39: C2H3CHO - result += - y[39] * - (+5.81118680e+00 + 8.55712800e-03 * T - 2.49447203e-06 * T2 + - 3.56306225e-10 * T3 - 1.83493682e-14 * T4 - 1.07840540e+04 * invT) * - 0.0178367579908676; - // species 40: C4H2 - result += - y[40] * - (+9.15763280e+00 + 2.77152590e-03 * T - 4.53053467e-07 * T2 + - 4.69501875e-12 * T3 + 4.63790720e-15 * T4 + 5.25880390e+04 * invT) * - 0.0199760287654814; + result += y[39] * + (+4.81118680e+00 + 1.71142560e-02 * T - 7.48341610e-06 * T2 + + 1.42522490e-09 * T3 - 9.17468410e-14 * T4) * + 0.0178367579908676; + // species 40: C4H2 + result += y[40] * + (+8.15763280e+00 + 5.54305180e-03 * T - 1.35916040e-06 * T2 + + 1.87800750e-11 * T3 + 2.31895360e-14 * T4) * + 0.0199760287654814; // species 41: iC4H3 - result += - y[41] * - (+7.65385480e+00 + 5.60202750e-03 * T - 1.54671140e-06 * T2 + - 2.16966597e-10 * T3 - 1.14861124e-14 * T4 + 5.79543630e+04 * invT) * - 0.0195817341583771; + result += y[41] * + (+6.65385480e+00 + 1.12040550e-02 * T - 4.64013420e-06 * T2 + + 8.67866390e-10 * T3 - 5.74305620e-14 * T4) * + 0.0195817341583771; // species 42: C4H4 - result += - y[42] * - (+7.25396010e+00 + 6.95704700e-03 * T - 1.76440713e-06 * T2 + - 2.08701125e-10 * T3 - 7.03957640e-15 * T4 + 3.17660160e+04 * invT) * - 0.0192027037406867; + result += y[42] * + (+6.25396010e+00 + 1.39140940e-02 * T - 5.29322140e-06 * T2 + + 8.34804500e-10 * T3 - 3.51978820e-14 * T4) * + 0.0192027037406867; // species 43: iC4H5 - result += - y[43] * - (+6.96460290e+00 + 9.13716650e-03 * T - 2.60445783e-06 * T2 + - 3.82303850e-10 * T3 - 2.18409860e-14 * T4 + 3.47250980e+04 * invT) * - 0.0188380679677492; + result += y[43] * + (+5.96460290e+00 + 1.82743330e-02 * T - 7.81337350e-06 * T2 + + 1.52921540e-09 * T3 - 1.09204930e-13 * T4) * + 0.0188380679677492; // species 44: C4H5-2 - result += - y[44] * - (+1.45381710e+01 - 4.28385280e-03 * T + 7.85317467e-06 * T2 - - 3.41909475e-09 * T3 + 4.88738540e-13 * T4 + 3.32590950e+04 * invT) * - 0.0188380679677492; + result += y[44] * + (+1.35381710e+01 - 8.56770560e-03 * T + 2.35595240e-05 * T2 - + 1.36763790e-08 * T3 + 2.44369270e-12 * T4) * + 0.0188380679677492; // species 45: C4H6 - result += - y[45] * - (+8.86731340e+00 + 7.45933500e-03 * T - 1.05162387e-06 * T2 - - 1.04603325e-10 * T3 + 3.15225160e-14 * T4 + 9.13385160e+03 * invT) * - 0.0184870221104784; + result += y[45] * + (+7.86731340e+00 + 1.49186700e-02 * T - 3.15487160e-06 * T2 - + 4.18413300e-10 * T3 + 1.57612580e-13 * T4) * + 0.0184870221104784; // species 46: C4H612 - result += - y[46] * - (+1.78155700e+01 - 2.12875100e-03 * T + 3.50395000e-06 * T2 - - 1.11846100e-09 * T3 + 1.16962760e-13 * T4 + 1.26734200e+04 * invT) * - 0.0184870221104784; + result += y[46] * + (+1.68155700e+01 - 4.25750200e-03 * T + 1.05118500e-05 * T2 - + 4.47384400e-09 * T3 + 5.84813800e-13 * T4) * + 0.0184870221104784; // species 47: C4H6-2 - result += - y[47] * - (+9.03381330e+00 + 4.10622550e-03 * T + 2.39179840e-06 * T2 - - 1.47085835e-09 * T3 + 2.06878300e-13 * T4 + 1.43350680e+04 * invT) * - 0.0184870221104784; + result += y[47] * + (+8.03381330e+00 + 8.21245100e-03 * T + 7.17539520e-06 * T2 - + 5.88343340e-09 * T3 + 1.03439150e-12 * T4) * + 0.0184870221104784; // species 48: C4H7 - result += - y[48] * - (+7.01348350e+00 + 1.13172790e-02 * T - 3.08484900e-06 * T2 + - 4.20198175e-10 * T3 - 2.08172340e-14 * T4 + 2.09550080e+04 * invT) * - 0.0181488203266788; + result += y[48] * + (+6.01348350e+00 + 2.26345580e-02 * T - 9.25454700e-06 * T2 + + 1.68079270e-09 * T3 - 1.04086170e-13 * T4) * + 0.0181488203266788; // species 49: C4H81 - result += - y[49] * - (+2.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + - 8.27241550e-10 * T3 - 5.07220900e-14 * T4 - 2.13972310e+03 * invT) * - 0.0178227703714265; + result += y[49] * + (+1.05358410e+00 + 3.43505070e-02 * T - 1.58831970e-05 * T2 + + 3.30896620e-09 * T3 - 2.53610450e-13 * T4) * + 0.0178227703714265; // species 50: pC4H9 - result += - y[50] * - (+8.68223950e+00 + 1.18455355e-02 * T - 2.53162883e-06 * T2 + - 1.66067840e-10 * T3 + 1.09690272e-14 * T4 + 4.96440580e+03 * invT) * - 0.0175082288675678; + result += y[50] * + (+7.68223950e+00 + 2.36910710e-02 * T - 7.59488650e-06 * T2 + + 6.64271360e-10 * T3 + 5.48451360e-14 * T4) * + 0.0175082288675678; // species 55: N2 - result += - y[55] * - (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + - 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[55] * + (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; } // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NC12H26 - result += - y[51] * - (-2.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + - 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - 4.00654253e+04 * invT) * - 0.0058706117177410; + result += y[51] * + (-3.62181594e+00 + 1.47237711e-01 * T - 9.43970271e-05 * T2 + + 3.07441268e-08 * T3 - 4.03602230e-12 * T4) * + 0.0058706117177410; } else { // species 51: NC12H26 - result += - y[51] * - (+3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + - 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - 5.48843465e+04 * invT) * - 0.0058706117177410; + result += y[51] * + (+3.75095037e+01 + 5.63550048e-02 * T - 1.91493200e-05 * T2 + + 2.96024862e-09 * T3 - 1.71244150e-13 * T4) * + 0.0058706117177410; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 52: C6H12 - result += - y[52] * - (-1.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + - 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - 7.34368617e+03 * invT) * - 0.0118818469142844; + result += y[52] * + (-2.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + + 1.56967343e-08 * T3 - 2.21296175e-12 * T4) * + 0.0118818469142844; // species 54: C5H10 - result += - y[54] * - (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + - 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * - 0.0142582162971412; + result += y[54] * + (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * + 0.0142582162971412; } else { // species 52: C6H12 - result += - y[52] * - (+1.78337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + - 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - 1.42062860e+04 * invT) * - 0.0118818469142844; + result += y[52] * + (+1.68337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + + 1.40819768e-09 * T3 - 8.15124244e-14 * T4) * + 0.0118818469142844; // species 54: C5H10 - result += - y[54] * - (+1.45851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + - 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * - 0.0142582162971412; + result += y[54] * + (+1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * + 0.0142582162971412; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 53: C6H11 - result += - y[53] * - (-1.55544944e+00 + 3.38432801e-02 * T - 1.49016212e-05 * T2 + - 3.80591575e-09 * T3 - 4.28692754e-13 * T4 + 9.66316695e+03 * invT) * - 0.0120258796930996; + result += y[53] * + (-2.55544944e+00 + 6.76865602e-02 * T - 4.47048635e-05 * T2 + + 1.52236630e-08 * T3 - 2.14346377e-12 * T4) * + 0.0120258796930996; } else { // species 53: C6H11 - result += - y[53] * - (+1.77336550e+01 + 1.24467388e-02 * T - 2.86663817e-06 * T2 + - 3.36032070e-10 * T3 - 1.56695133e-14 * T4 + 2.68017174e+03 * invT) * - 0.0120258796930996; + result += y[53] * + (+1.67336550e+01 + 2.48934775e-02 * T - 8.59991450e-06 * T2 + + 1.34412828e-09 * T3 - 7.83475666e-14 * T4) * + 0.0120258796930996; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[56]; // temporary energy array + amrex::Real hml[56]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 56; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -5834,626 +5475,626 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: H result += y[0] * - (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 1: O result += y[1] * - (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * 0.0625039064941559; // species 2: OH result += y[2] * - (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + (+4.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * 0.0587993179279120; // species 3: HO2 result += y[3] * - (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * 0.0302975216627280; // species 4: H2 result += y[4] * - (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * 0.4960317460317460; // species 5: H2O result += y[5] * - (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * 0.0555092978073827; // species 6: H2O2 result += y[6] * - (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * 0.0293996589639560; // species 7: O2 result += y[7] * - (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * 0.0312519532470779; // species 8: CH result += y[8] * - (+2.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + + (+3.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * 0.0768108149627468; // species 9: CH2 result += y[9] * - (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * 0.0712910814857061; // species 10: CH2* result += y[10] * - (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * 0.0712910814857061; // species 11: CH3 result += y[11] * - (+2.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - + (+3.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * 0.0665114732291320; // species 12: CH4 result += y[12] * - (+4.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - + (+5.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * 0.0623324814560868; // species 13: HCO result += y[13] * - (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * 0.0344613688055690; // species 14: CH2O result += y[14] * - (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * 0.0333044694598015; // species 15: CH3O result += y[15] * - (+2.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - + (+3.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * 0.0322227234645872; // species 16: CH2OH result += y[16] * - (+3.47834367e+00 - 6.75351550e-04 * T + 9.28283267e-06 * T2 - + (+4.47834367e+00 - 6.75351550e-04 * T + 9.28283267e-06 * T2 - 9.12172650e-09 * T3 + 2.95814900e-12 * T4 - 3.50072890e+03 * invT) * 0.0322227234645872; // species 17: CH3OH result += y[17] * - (+4.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - + (+5.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * 0.0312090381374446; // species 18: CO result += y[18] * - (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * 0.0357015351660121; // species 19: CO2 result += y[19] * - (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * 0.0227226249176305; // species 20: C2H result += y[20] * - (+1.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + + (+2.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * 0.0399520575309628; // species 21: C2H2 result += y[21] * - (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * 0.0384054074813734; // species 22: C2H3 result += y[22] * - (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * 0.0369740442209569; // species 23: C2H4 result += y[23] * - (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * 0.0356455407428531; // species 24: C2H5 result += y[24] * - (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * 0.0344091941366733; // species 25: C2H6 result += y[25] * - (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * 0.0332557366145660; // species 26: HCCO result += y[26] * - (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * 0.0243730044602598; // species 27: CH2CO result += y[27] * - (+1.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + + (+2.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.27000000e+03 * invT) * 0.0237885672145967; // species 28: CH3CO result += y[28] * - (+3.16342570e+00 - 1.16308050e-04 * T + 1.14226067e-05 * T2 - + (+4.16342570e+00 - 1.16308050e-04 * T + 1.14226067e-05 * T2 - 1.10263067e-08 * T3 + 3.45512240e-12 * T4 - 2.65745290e+03 * invT) * 0.0232315019165989; // species 29: CH2CHO result += y[29] * - (+2.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - + (+3.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - 1.78964578e-09 * T3 + 5.73477020e-13 * T4 + 6.20000000e+01 * invT) * 0.0232315019165989; // species 30: CH3CHO result += y[30] * - (+3.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - + (+4.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * 0.0226999296302181; // species 31: C3H3 result += y[31] * - (+3.51109270e-01 + 1.63705612e-02 * T - 1.57942378e-05 * T2 + + (+1.35110927e+00 + 1.63705612e-02 * T - 1.57942378e-05 * T2 + 9.40774520e-09 * T3 - 2.37081846e-12 * T4 + 4.01057783e+04 * invT) * 0.0256036049875823; // species 32: pC3H4 result += y[32] * - (+1.68038690e+00 + 7.89982550e-03 * T + 8.35686533e-07 * T2 - + (+2.68038690e+00 + 7.89982550e-03 * T + 8.35686533e-07 * T2 - 3.41440575e-09 * T3 + 1.32308570e-12 * T4 + 2.08023740e+04 * invT) * 0.0249594409085237; // species 33: aC3H4 result += y[33] * - (+1.61304450e+00 + 6.06128750e-03 * T + 6.17996000e-06 * T2 - + (+2.61304450e+00 + 6.06128750e-03 * T + 6.17996000e-06 * T2 - 8.63128725e-09 * T3 + 3.06701580e-12 * T4 + 2.15415670e+04 * invT) * 0.0249594409085237; // species 34: aC3H5 result += y[34] * - (+3.63183500e-01 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - + (+1.36318350e+00 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - 8.33888875e-09 * T3 + 3.16931420e-12 * T4 + 1.92456290e+04 * invT) * 0.0243468945535997; // species 35: CH3CCH2 result += y[35] * - (+7.32920900e-01 + 1.11973100e-02 * T - 1.71635370e-06 * T2 - + (+1.73292090e+00 + 1.11973100e-02 * T - 1.71635370e-06 * T2 - 1.68991165e-09 * T3 + 7.65064220e-13 * T4 + 2.90404980e+04 * invT) * 0.0243468945535997; // species 36: C3H6 result += y[36] * - (+4.93307000e-01 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - + (+1.49330700e+00 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - 4.17228000e-09 * T3 + 1.43162920e-12 * T4 + 1.07482600e+03 * invT) * 0.0237636938285687; // species 37: nC3H7 result += y[37] * - (+4.91173000e-02 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - + (+1.04911730e+00 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * 0.0232077792476038; // species 38: iC3H7 result += y[38] * - (+4.44919900e-01 + 1.04995560e-02 * T + 2.56787407e-06 * T2 - + (+1.44491990e+00 + 1.04995560e-02 * T + 2.56787407e-06 * T2 - 4.61906325e-09 * T3 + 1.42565924e-12 * T4 + 9.42237240e+03 * invT) * 0.0232077792476038; // species 39: C2H3CHO result += y[39] * - (+2.71349800e-01 + 1.31155270e-02 * T - 3.09707683e-06 * T2 - + (+1.27134980e+00 + 1.31155270e-02 * T - 3.09707683e-06 * T2 - 1.19593180e-09 * T3 + 6.69610860e-13 * T4 - 9.33573440e+03 * invT) * 0.0178367579908676; // species 40: C4H2 result += y[40] * - (+5.43978000e-02 + 2.08134800e-02 * T - 2.19572613e-05 * T2 + + (+1.05439780e+00 + 2.08134800e-02 * T - 2.19572613e-05 * T2 + 1.33142687e-08 * T3 - 3.33663240e-12 * T4 + 5.41852110e+04 * invT) * 0.0199760287654814; // species 41: iC4H3 result += y[41] * - (+2.72214820e+00 + 1.29787715e-02 * T - 8.78544767e-06 * T2 + + (+3.72214820e+00 + 1.29787715e-02 * T - 8.78544767e-06 * T2 + 3.87723000e-09 * T3 - 7.60811300e-13 * T4 + 5.88371210e+04 * invT) * 0.0195817341583771; // species 42: C4H4 result += y[42] * - (-4.11429520e-01 + 1.82733425e-02 * T - 1.13689893e-05 * T2 + + (+5.88570480e-01 + 1.82733425e-02 * T - 1.13689893e-05 * T2 + 4.16315475e-09 * T3 - 6.01292460e-13 * T4 + 3.33594920e+04 * invT) * 0.0192027037406867; // species 43: iC4H5 result += y[43] * - (-8.86918950e-01 + 2.04753075e-02 * T - 1.18045270e-05 * T2 + + (+1.13081050e-01 + 2.04753075e-02 * T - 1.18045270e-05 * T2 + 3.88274225e-09 * T3 - 4.67102440e-13 * T4 + 3.63833710e+04 * invT) * 0.0188380679677492; // species 44: C4H5-2 result += y[44] * - (+1.96962800e+00 + 1.22211225e-02 * T - 3.04171413e-06 * T2 - + (+2.96962800e+00 + 1.22211225e-02 * T - 3.04171413e-06 * T2 - 1.06167177e-18 * T3 + 3.26094560e-22 * T4 + 3.55033160e+04 * invT) * 0.0188380679677492; // species 45: C4H6 result += y[45] * - (-8.87155350e-01 + 1.71845110e-02 * T - 3.70246400e-06 * T2 - + (+1.12844650e-01 + 1.71845110e-02 * T - 3.70246400e-06 * T2 - 2.30266650e-09 * T3 + 1.24130358e-12 * T4 + 1.18022700e+04 * invT) * 0.0184870221104784; // species 46: C4H612 result += y[46] * - (+2.34670000e-02 + 1.74795950e-02 * T - 7.33635000e-06 * T2 + + (+1.02346700e+00 + 1.74795950e-02 * T - 7.33635000e-06 * T2 + 1.73556800e-09 * T3 - 1.57583740e-13 * T4 + 1.81179900e+04 * invT) * 0.0184870221104784; // species 47: C4H6-2 result += y[47] * - (+1.13733380e+00 + 1.32431145e-02 * T - 3.01895703e-06 * T2 - + (+2.13733380e+00 + 1.32431145e-02 * T - 3.01895703e-06 * T2 - 1.38465992e-19 * T3 + 4.25637680e-23 * T4 + 1.57109020e+04 * invT) * 0.0184870221104784; // species 48: C4H7 result += y[48] * - (-2.55505680e-01 + 1.98394285e-02 * T - 7.63269533e-06 * T2 + + (+7.44494320e-01 + 1.98394285e-02 * T - 7.63269533e-06 * T2 + 5.33824325e-10 * T3 + 4.61927500e-13 * T4 + 2.26533280e+04 * invT) * 0.0181488203266788; // species 49: C4H81 result += y[49] * - (+1.81138000e-01 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - + (+1.18113800e+00 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT) * 0.0178227703714265; // species 50: pC4H9 result += y[50] * - (+2.08704200e-01 + 1.91487485e-02 * T - 2.42201697e-06 * T2 - + (+1.20870420e+00 + 1.91487485e-02 * T - 2.42201697e-06 * T2 - 3.85713675e-09 * T3 + 1.73718870e-12 * T4 + 7.32210400e+03 * invT) * 0.0175082288675678; // species 55: N2 result += y[55] * - (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * 0.0356964374955379; } else { // species 0: H result += y[0] * - (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 1: O result += y[1] * - (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * 0.0625039064941559; // species 2: OH result += y[2] * - (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + (+2.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * 0.0587993179279120; // species 3: HO2 result += y[3] * - (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * 0.0302975216627280; // species 4: H2 result += y[4] * - (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * 0.4960317460317460; // species 5: H2O result += y[5] * - (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * 0.0555092978073827; // species 6: H2O2 result += y[6] * - (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * 0.0293996589639560; // species 7: O2 result += y[7] * - (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * 0.0312519532470779; // species 8: CH result += y[8] * - (+1.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - + (+2.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * 0.0768108149627468; // species 9: CH2 result += y[9] * - (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * 0.0712910814857061; // species 10: CH2* result += y[10] * - (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * 0.0712910814857061; // species 11: CH3 result += y[11] * - (+1.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + + (+2.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * 0.0665114732291320; // species 12: CH4 result += y[12] * - (-9.25148505e-01 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + + (+7.48514950e-02 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * 0.0623324814560868; // species 13: HCO result += y[13] * - (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * 0.0344613688055690; // species 14: CH2O result += y[14] * - (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * 0.0333044694598015; // species 15: CH3O result += y[15] * - (+3.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + + (+4.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * 0.0322227234645872; // species 16: CH2OH result += y[16] * - (+4.09314370e+00 + 2.97380630e-03 * T - 6.88324867e-07 * T2 + + (+5.09314370e+00 + 2.97380630e-03 * T - 6.88324867e-07 * T2 + 8.07520433e-11 * T3 - 3.76251804e-15 * T4 - 4.03409640e+03 * invT) * 0.0322227234645872; // species 17: CH3OH result += y[17] * - (+7.89707910e-01 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + + (+1.78970791e+00 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * 0.0312090381374446; // species 18: CO result += y[18] * - (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * 0.0357015351660121; // species 19: CO2 result += y[19] * - (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * 0.0227226249176305; // species 20: C2H result += y[20] * - (+2.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + + (+3.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * 0.0399520575309628; // species 21: C2H2 result += y[21] * - (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * 0.0384054074813734; // species 22: C2H3 result += y[22] * - (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * 0.0369740442209569; // species 23: C2H4 result += y[23] * - (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * 0.0356455407428531; // species 24: C2H5 result += y[24] * - (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * 0.0344091941366733; // species 25: C2H6 result += y[25] * - (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * 0.0332557366145660; // species 26: HCCO result += y[26] * - (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * 0.0243730044602598; // species 27: CH2CO result += y[27] * - (+3.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + + (+4.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.77850000e+03 * invT) * 0.0237885672145967; // species 28: CH3CO result += y[28] * - (+4.94477310e+00 + 3.93336025e-03 * T - 9.62196067e-07 * T2 + + (+5.94477310e+00 + 3.93336025e-03 * T - 9.62196067e-07 * T2 + 1.18177188e-10 * T3 - 5.71997220e-15 * T4 - 3.78730750e+03 * invT) * 0.0232315019165989; // species 29: CH2CHO result += y[29] * - (+4.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + + (+5.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + 1.01757603e-10 * T3 - 4.35203420e-15 * T4 - 9.69500000e+02 * invT) * 0.0232315019165989; // species 30: CH3CHO result += y[30] * - (+4.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + + (+5.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * 0.0226999296302181; // species 31: C3H3 result += y[31] * - (+6.14221880e+00 + 3.80951002e-03 * T - 8.91533167e-07 * T2 + + (+7.14221880e+00 + 3.80951002e-03 * T - 8.91533167e-07 * T2 + 1.06228700e-10 * T3 - 5.02950830e-15 * T4 + 3.89087427e+04 * invT) * 0.0256036049875823; // species 32: pC3H4 result += y[32] * - (+5.02524000e+00 + 5.66827100e-03 * T - 1.34077970e-06 * T2 + + (+6.02524000e+00 + 5.66827100e-03 * T - 1.34077970e-06 * T2 + 1.60940157e-10 * T3 - 7.65992700e-15 * T4 + 1.96209420e+04 * invT) * 0.0249594409085237; // species 33: aC3H4 result += y[33] * - (+5.31687220e+00 + 5.56686400e-03 * T - 1.32097927e-06 * T2 + + (+6.31687220e+00 + 5.56686400e-03 * T - 1.32097927e-06 * T2 + 1.58910595e-10 * T3 - 7.57510800e-15 * T4 + 2.01174950e+04 * invT) * 0.0249594409085237; // species 34: aC3H5 result += y[34] * - (+5.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + + (+6.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + 2.77020025e-10 * T3 - 1.80727774e-14 * T4 + 1.74824490e+04 * invT) * 0.0243468945535997; // species 35: CH3CCH2 result += y[35] * - (+4.42555280e+00 + 7.75553600e-03 * T - 1.88927833e-06 * T2 + + (+5.42555280e+00 + 7.75553600e-03 * T - 1.88927833e-06 * T2 + 1.98060970e-10 * T3 - 3.37560680e-15 * T4 + 2.78430270e+04 * invT) * 0.0243468945535997; // species 36: C3H6 result += y[36] * - (+5.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + + (+6.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + 1.80300550e-10 * T3 - 7.53240800e-15 * T4 - 9.23570300e+02 * invT) * 0.0237636938285687; // species 37: nC3H7 result += y[37] * - (+6.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + + (+7.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * 0.0232077792476038; // species 38: iC3H7 result += y[38] * - (+5.51927410e+00 + 8.61005200e-03 * T - 1.91214057e-06 * T2 + + (+6.51927410e+00 + 8.61005200e-03 * T - 1.91214057e-06 * T2 + 2.10326830e-10 * T3 - 8.91318260e-15 * T4 + 7.32271930e+03 * invT) * 0.0232077792476038; // species 39: C2H3CHO result += y[39] * - (+4.81118680e+00 + 8.55712800e-03 * T - 2.49447203e-06 * T2 + + (+5.81118680e+00 + 8.55712800e-03 * T - 2.49447203e-06 * T2 + 3.56306225e-10 * T3 - 1.83493682e-14 * T4 - 1.07840540e+04 * invT) * 0.0178367579908676; // species 40: C4H2 result += y[40] * - (+8.15763280e+00 + 2.77152590e-03 * T - 4.53053467e-07 * T2 + + (+9.15763280e+00 + 2.77152590e-03 * T - 4.53053467e-07 * T2 + 4.69501875e-12 * T3 + 4.63790720e-15 * T4 + 5.25880390e+04 * invT) * 0.0199760287654814; // species 41: iC4H3 result += y[41] * - (+6.65385480e+00 + 5.60202750e-03 * T - 1.54671140e-06 * T2 + + (+7.65385480e+00 + 5.60202750e-03 * T - 1.54671140e-06 * T2 + 2.16966597e-10 * T3 - 1.14861124e-14 * T4 + 5.79543630e+04 * invT) * 0.0195817341583771; // species 42: C4H4 result += y[42] * - (+6.25396010e+00 + 6.95704700e-03 * T - 1.76440713e-06 * T2 + + (+7.25396010e+00 + 6.95704700e-03 * T - 1.76440713e-06 * T2 + 2.08701125e-10 * T3 - 7.03957640e-15 * T4 + 3.17660160e+04 * invT) * 0.0192027037406867; // species 43: iC4H5 result += y[43] * - (+5.96460290e+00 + 9.13716650e-03 * T - 2.60445783e-06 * T2 + + (+6.96460290e+00 + 9.13716650e-03 * T - 2.60445783e-06 * T2 + 3.82303850e-10 * T3 - 2.18409860e-14 * T4 + 3.47250980e+04 * invT) * 0.0188380679677492; // species 44: C4H5-2 result += y[44] * - (+1.35381710e+01 - 4.28385280e-03 * T + 7.85317467e-06 * T2 - + (+1.45381710e+01 - 4.28385280e-03 * T + 7.85317467e-06 * T2 - 3.41909475e-09 * T3 + 4.88738540e-13 * T4 + 3.32590950e+04 * invT) * 0.0188380679677492; // species 45: C4H6 result += y[45] * - (+7.86731340e+00 + 7.45933500e-03 * T - 1.05162387e-06 * T2 - + (+8.86731340e+00 + 7.45933500e-03 * T - 1.05162387e-06 * T2 - 1.04603325e-10 * T3 + 3.15225160e-14 * T4 + 9.13385160e+03 * invT) * 0.0184870221104784; // species 46: C4H612 result += y[46] * - (+1.68155700e+01 - 2.12875100e-03 * T + 3.50395000e-06 * T2 - + (+1.78155700e+01 - 2.12875100e-03 * T + 3.50395000e-06 * T2 - 1.11846100e-09 * T3 + 1.16962760e-13 * T4 + 1.26734200e+04 * invT) * 0.0184870221104784; // species 47: C4H6-2 result += y[47] * - (+8.03381330e+00 + 4.10622550e-03 * T + 2.39179840e-06 * T2 - + (+9.03381330e+00 + 4.10622550e-03 * T + 2.39179840e-06 * T2 - 1.47085835e-09 * T3 + 2.06878300e-13 * T4 + 1.43350680e+04 * invT) * 0.0184870221104784; // species 48: C4H7 result += y[48] * - (+6.01348350e+00 + 1.13172790e-02 * T - 3.08484900e-06 * T2 + + (+7.01348350e+00 + 1.13172790e-02 * T - 3.08484900e-06 * T2 + 4.20198175e-10 * T3 - 2.08172340e-14 * T4 + 2.09550080e+04 * invT) * 0.0181488203266788; // species 49: C4H81 result += y[49] * - (+1.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + + (+2.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + 8.27241550e-10 * T3 - 5.07220900e-14 * T4 - 2.13972310e+03 * invT) * 0.0178227703714265; // species 50: pC4H9 result += y[50] * - (+7.68223950e+00 + 1.18455355e-02 * T - 2.53162883e-06 * T2 + + (+8.68223950e+00 + 1.18455355e-02 * T - 2.53162883e-06 * T2 + 1.66067840e-10 * T3 + 1.09690272e-14 * T4 + 4.96440580e+03 * invT) * 0.0175082288675678; // species 55: N2 result += y[55] * - (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; } @@ -6463,14 +6104,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 51: NC12H26 result += y[51] * - (-3.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + + (-2.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - 4.00654253e+04 * invT) * 0.0058706117177410; } else { // species 51: NC12H26 result += y[51] * - (+3.75095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + (+3.85095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - 5.48843465e+04 * invT) * 0.0058706117177410; } @@ -6480,26 +6121,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 52: C6H12 result += y[52] * - (-2.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + + (-1.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - 7.34368617e+03 * invT) * 0.0118818469142844; // species 54: C5H10 result += y[54] * - (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * 0.0142582162971412; } else { // species 52: C6H12 result += y[52] * - (+1.68337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + + (+1.78337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - 1.42062860e+04 * invT) * 0.0118818469142844; // species 54: C5H10 result += y[54] * - (+1.35851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + + (+1.45851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * 0.0142582162971412; } @@ -6509,9139 +6150,9498 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 53: C6H11 result += y[53] * - (-2.55544944e+00 + 3.38432801e-02 * T - 1.49016212e-05 * T2 + + (-1.55544944e+00 + 3.38432801e-02 * T - 1.49016212e-05 * T2 + 3.80591575e-09 * T3 - 4.28692754e-13 * T4 + 9.66316695e+03 * invT) * 0.0120258796930996; } else { // species 53: C6H11 result += y[53] * - (+1.67336550e+01 + 1.24467388e-02 * T - 2.86663817e-06 * T2 + + (+1.77336550e+01 + 1.24467388e-02 * T - 2.86663817e-06 * T2 + 3.36032070e-10 * T3 - 1.56695133e-14 * T4 + 2.68017174e+03 * invT) * 0.0120258796930996; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[56]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[56]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 56; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - sbml = result * 8.31446261815324e+07; + ubml = result * RT; } -// get mixture entropy in mass units +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[56]; // temporary storage - amrex::Real x[56]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 56; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (1.008000 * YOW); - x[1] = y[1] / (15.999000 * YOW); - x[2] = y[2] / (17.007000 * YOW); - x[3] = y[3] / (33.006000 * YOW); - x[4] = y[4] / (2.016000 * YOW); - x[5] = y[5] / (18.015000 * YOW); - x[6] = y[6] / (34.014000 * YOW); - x[7] = y[7] / (31.998000 * YOW); - x[8] = y[8] / (13.019000 * YOW); - x[9] = y[9] / (14.027000 * YOW); - x[10] = y[10] / (14.027000 * YOW); - x[11] = y[11] / (15.035000 * YOW); - x[12] = y[12] / (16.043000 * YOW); - x[13] = y[13] / (29.018000 * YOW); - x[14] = y[14] / (30.026000 * YOW); - x[15] = y[15] / (31.034000 * YOW); - x[16] = y[16] / (31.034000 * YOW); - x[17] = y[17] / (32.042000 * YOW); - x[18] = y[18] / (28.010000 * YOW); - x[19] = y[19] / (44.009000 * YOW); - x[20] = y[20] / (25.030000 * YOW); - x[21] = y[21] / (26.038000 * YOW); - x[22] = y[22] / (27.046000 * YOW); - x[23] = y[23] / (28.054000 * YOW); - x[24] = y[24] / (29.062000 * YOW); - x[25] = y[25] / (30.070000 * YOW); - x[26] = y[26] / (41.029000 * YOW); - x[27] = y[27] / (42.037000 * YOW); - x[28] = y[28] / (43.045000 * YOW); - x[29] = y[29] / (43.045000 * YOW); - x[30] = y[30] / (44.053000 * YOW); - x[31] = y[31] / (39.057000 * YOW); - x[32] = y[32] / (40.065000 * YOW); - x[33] = y[33] / (40.065000 * YOW); - x[34] = y[34] / (41.073000 * YOW); - x[35] = y[35] / (41.073000 * YOW); - x[36] = y[36] / (42.081000 * YOW); - x[37] = y[37] / (43.089000 * YOW); - x[38] = y[38] / (43.089000 * YOW); - x[39] = y[39] / (56.064000 * YOW); - x[40] = y[40] / (50.060000 * YOW); - x[41] = y[41] / (51.068000 * YOW); - x[42] = y[42] / (52.076000 * YOW); - x[43] = y[43] / (53.084000 * YOW); - x[44] = y[44] / (53.084000 * YOW); - x[45] = y[45] / (54.092000 * YOW); - x[46] = y[46] / (54.092000 * YOW); - x[47] = y[47] / (54.092000 * YOW); - x[48] = y[48] / (55.100000 * YOW); - x[49] = y[49] / (56.108000 * YOW); - x[50] = y[50] / (57.116000 * YOW); - x[51] = y[51] / (170.340000 * YOW); - x[52] = y[52] / (84.162000 * YOW); - x[53] = y[53] / (83.154000 * YOW); - x[54] = y[54] / (70.135000 * YOW); - x[55] = y[55] / (28.014000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 56; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); - } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; -} - -// get temperature given internal energy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; - } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); - } - for (int i = 0; i < maxiter; ++i) { - CKUBMS(t1, y, e1); - CKCVBS(t1, y, cv); - dt = (e - e1) / cv; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} - -// get temperature given enthalpy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_HY( - const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real h1, hmin, hmax, cp, t1, dt; - CKHBMS(tmin, y, hmin); - CKHBMS(tmax, y, hmax); - if (h < hmin) { - // Linear Extrapolation below tmin - CKCPBS(tmin, y, cp); - t = tmin - (hmin - h) / cp; - ierr = 1; - return; - } - if (h > hmax) { - // Linear Extrapolation above tmax - CKCPBS(tmax, y, cp); - t = tmax - (hmax - h) / cp; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); - } - for (int i = 0; i < maxiter; ++i) { - CKHBMS(t1, y, h1); - CKCPBS(t1, y, cp); - dt = (h - h1) / cp; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} - -// Compute P = rhoRT/W(x) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPX( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& P) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 1.008000; // H - XW += x[1] * 15.999000; // O - XW += x[2] * 17.007000; // OH - XW += x[3] * 33.006000; // HO2 - XW += x[4] * 2.016000; // H2 - XW += x[5] * 18.015000; // H2O - XW += x[6] * 34.014000; // H2O2 - XW += x[7] * 31.998000; // O2 - XW += x[8] * 13.019000; // CH - XW += x[9] * 14.027000; // CH2 - XW += x[10] * 14.027000; // CH2* - XW += x[11] * 15.035000; // CH3 - XW += x[12] * 16.043000; // CH4 - XW += x[13] * 29.018000; // HCO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 31.034000; // CH3O - XW += x[16] * 31.034000; // CH2OH - XW += x[17] * 32.042000; // CH3OH - XW += x[18] * 28.010000; // CO - XW += x[19] * 44.009000; // CO2 - XW += x[20] * 25.030000; // C2H - XW += x[21] * 26.038000; // C2H2 - XW += x[22] * 27.046000; // C2H3 - XW += x[23] * 28.054000; // C2H4 - XW += x[24] * 29.062000; // C2H5 - XW += x[25] * 30.070000; // C2H6 - XW += x[26] * 41.029000; // HCCO - XW += x[27] * 42.037000; // CH2CO - XW += x[28] * 43.045000; // CH3CO - XW += x[29] * 43.045000; // CH2CHO - XW += x[30] * 44.053000; // CH3CHO - XW += x[31] * 39.057000; // C3H3 - XW += x[32] * 40.065000; // pC3H4 - XW += x[33] * 40.065000; // aC3H4 - XW += x[34] * 41.073000; // aC3H5 - XW += x[35] * 41.073000; // CH3CCH2 - XW += x[36] * 42.081000; // C3H6 - XW += x[37] * 43.089000; // nC3H7 - XW += x[38] * 43.089000; // iC3H7 - XW += x[39] * 56.064000; // C2H3CHO - XW += x[40] * 50.060000; // C4H2 - XW += x[41] * 51.068000; // iC4H3 - XW += x[42] * 52.076000; // C4H4 - XW += x[43] * 53.084000; // iC4H5 - XW += x[44] * 53.084000; // C4H5-2 - XW += x[45] * 54.092000; // C4H6 - XW += x[46] * 54.092000; // C4H612 - XW += x[47] * 54.092000; // C4H6-2 - XW += x[48] * 55.100000; // C4H7 - XW += x[49] * 56.108000; // C4H81 - XW += x[50] * 57.116000; // pC4H9 - XW += x[51] * 170.340000; // NC12H26 - XW += x[52] * 84.162000; // C6H12 - XW += x[53] * 83.154000; // C6H11 - XW += x[54] * 70.135000; // C5H10 - XW += x[55] * 28.014000; // N2 - P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(y) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPY( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& P) -{ - amrex::Real YOW = 0; // for computing mean MW - - for (int i = 0; i < 56; i++) { - YOW += y[i] * imw(i); - } - P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(c) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPC( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& P) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 1.008000; // H - W += c[1] * 15.999000; // O - W += c[2] * 17.007000; // OH - W += c[3] * 33.006000; // HO2 - W += c[4] * 2.016000; // H2 - W += c[5] * 18.015000; // H2O - W += c[6] * 34.014000; // H2O2 - W += c[7] * 31.998000; // O2 - W += c[8] * 13.019000; // CH - W += c[9] * 14.027000; // CH2 - W += c[10] * 14.027000; // CH2* - W += c[11] * 15.035000; // CH3 - W += c[12] * 16.043000; // CH4 - W += c[13] * 29.018000; // HCO - W += c[14] * 30.026000; // CH2O - W += c[15] * 31.034000; // CH3O - W += c[16] * 31.034000; // CH2OH - W += c[17] * 32.042000; // CH3OH - W += c[18] * 28.010000; // CO - W += c[19] * 44.009000; // CO2 - W += c[20] * 25.030000; // C2H - W += c[21] * 26.038000; // C2H2 - W += c[22] * 27.046000; // C2H3 - W += c[23] * 28.054000; // C2H4 - W += c[24] * 29.062000; // C2H5 - W += c[25] * 30.070000; // C2H6 - W += c[26] * 41.029000; // HCCO - W += c[27] * 42.037000; // CH2CO - W += c[28] * 43.045000; // CH3CO - W += c[29] * 43.045000; // CH2CHO - W += c[30] * 44.053000; // CH3CHO - W += c[31] * 39.057000; // C3H3 - W += c[32] * 40.065000; // pC3H4 - W += c[33] * 40.065000; // aC3H4 - W += c[34] * 41.073000; // aC3H5 - W += c[35] * 41.073000; // CH3CCH2 - W += c[36] * 42.081000; // C3H6 - W += c[37] * 43.089000; // nC3H7 - W += c[38] * 43.089000; // iC3H7 - W += c[39] * 56.064000; // C2H3CHO - W += c[40] * 50.060000; // C4H2 - W += c[41] * 51.068000; // iC4H3 - W += c[42] * 52.076000; // C4H4 - W += c[43] * 53.084000; // iC4H5 - W += c[44] * 53.084000; // C4H5-2 - W += c[45] * 54.092000; // C4H6 - W += c[46] * 54.092000; // C4H612 - W += c[47] * 54.092000; // C4H6-2 - W += c[48] * 55.100000; // C4H7 - W += c[49] * 56.108000; // C4H81 - W += c[50] * 57.116000; // pC4H9 - W += c[51] * 170.340000; // NC12H26 - W += c[52] * 84.162000; // C6H12 - W += c[53] * 83.154000; // C6H11 - W += c[54] * 70.135000; // C5H10 - W += c[55] * 28.014000; // N2 - - for (int id = 0; id < 56; ++id) { - sumC += c[id]; - } - P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W -} - -// Compute rho = PW(x)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOX( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& rho) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 1.008000; // H - XW += x[1] * 15.999000; // O - XW += x[2] * 17.007000; // OH - XW += x[3] * 33.006000; // HO2 - XW += x[4] * 2.016000; // H2 - XW += x[5] * 18.015000; // H2O - XW += x[6] * 34.014000; // H2O2 - XW += x[7] * 31.998000; // O2 - XW += x[8] * 13.019000; // CH - XW += x[9] * 14.027000; // CH2 - XW += x[10] * 14.027000; // CH2* - XW += x[11] * 15.035000; // CH3 - XW += x[12] * 16.043000; // CH4 - XW += x[13] * 29.018000; // HCO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 31.034000; // CH3O - XW += x[16] * 31.034000; // CH2OH - XW += x[17] * 32.042000; // CH3OH - XW += x[18] * 28.010000; // CO - XW += x[19] * 44.009000; // CO2 - XW += x[20] * 25.030000; // C2H - XW += x[21] * 26.038000; // C2H2 - XW += x[22] * 27.046000; // C2H3 - XW += x[23] * 28.054000; // C2H4 - XW += x[24] * 29.062000; // C2H5 - XW += x[25] * 30.070000; // C2H6 - XW += x[26] * 41.029000; // HCCO - XW += x[27] * 42.037000; // CH2CO - XW += x[28] * 43.045000; // CH3CO - XW += x[29] * 43.045000; // CH2CHO - XW += x[30] * 44.053000; // CH3CHO - XW += x[31] * 39.057000; // C3H3 - XW += x[32] * 40.065000; // pC3H4 - XW += x[33] * 40.065000; // aC3H4 - XW += x[34] * 41.073000; // aC3H5 - XW += x[35] * 41.073000; // CH3CCH2 - XW += x[36] * 42.081000; // C3H6 - XW += x[37] * 43.089000; // nC3H7 - XW += x[38] * 43.089000; // iC3H7 - XW += x[39] * 56.064000; // C2H3CHO - XW += x[40] * 50.060000; // C4H2 - XW += x[41] * 51.068000; // iC4H3 - XW += x[42] * 52.076000; // C4H4 - XW += x[43] * 53.084000; // iC4H5 - XW += x[44] * 53.084000; // C4H5-2 - XW += x[45] * 54.092000; // C4H6 - XW += x[46] * 54.092000; // C4H612 - XW += x[47] * 54.092000; // C4H6-2 - XW += x[48] * 55.100000; // C4H7 - XW += x[49] * 56.108000; // C4H81 - XW += x[50] * 57.116000; // pC4H9 - XW += x[51] * 170.340000; // NC12H26 - XW += x[52] * 84.162000; // C6H12 - XW += x[53] * 83.154000; // C6H11 - XW += x[54] * 70.135000; // C5H10 - XW += x[55] * 28.014000; // N2 - rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) -} - -// Compute rho = P*W(y)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOY( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& rho) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 56; i++) { - YOW += y[i] * imw(i); - } - - rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) -} - -// Compute rho = P*W(c)/(R*T) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOC( - const amrex::Real P, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& rho) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 1.008000; // H - W += c[1] * 15.999000; // O - W += c[2] * 17.007000; // OH - W += c[3] * 33.006000; // HO2 - W += c[4] * 2.016000; // H2 - W += c[5] * 18.015000; // H2O - W += c[6] * 34.014000; // H2O2 - W += c[7] * 31.998000; // O2 - W += c[8] * 13.019000; // CH - W += c[9] * 14.027000; // CH2 - W += c[10] * 14.027000; // CH2* - W += c[11] * 15.035000; // CH3 - W += c[12] * 16.043000; // CH4 - W += c[13] * 29.018000; // HCO - W += c[14] * 30.026000; // CH2O - W += c[15] * 31.034000; // CH3O - W += c[16] * 31.034000; // CH2OH - W += c[17] * 32.042000; // CH3OH - W += c[18] * 28.010000; // CO - W += c[19] * 44.009000; // CO2 - W += c[20] * 25.030000; // C2H - W += c[21] * 26.038000; // C2H2 - W += c[22] * 27.046000; // C2H3 - W += c[23] * 28.054000; // C2H4 - W += c[24] * 29.062000; // C2H5 - W += c[25] * 30.070000; // C2H6 - W += c[26] * 41.029000; // HCCO - W += c[27] * 42.037000; // CH2CO - W += c[28] * 43.045000; // CH3CO - W += c[29] * 43.045000; // CH2CHO - W += c[30] * 44.053000; // CH3CHO - W += c[31] * 39.057000; // C3H3 - W += c[32] * 40.065000; // pC3H4 - W += c[33] * 40.065000; // aC3H4 - W += c[34] * 41.073000; // aC3H5 - W += c[35] * 41.073000; // CH3CCH2 - W += c[36] * 42.081000; // C3H6 - W += c[37] * 43.089000; // nC3H7 - W += c[38] * 43.089000; // iC3H7 - W += c[39] * 56.064000; // C2H3CHO - W += c[40] * 50.060000; // C4H2 - W += c[41] * 51.068000; // iC4H3 - W += c[42] * 52.076000; // C4H4 - W += c[43] * 53.084000; // iC4H5 - W += c[44] * 53.084000; // C4H5-2 - W += c[45] * 54.092000; // C4H6 - W += c[46] * 54.092000; // C4H612 - W += c[47] * 54.092000; // C4H6-2 - W += c[48] * 55.100000; // C4H7 - W += c[49] * 56.108000; // C4H81 - W += c[50] * 57.116000; // pC4H9 - W += c[51] * 170.340000; // NC12H26 - W += c[52] * 84.162000; // C6H12 - W += c[53] * 83.154000; // C6H11 - W += c[54] * 70.135000; // C5H10 - W += c[55] * 28.014000; // N2 - - for (int id = 0; id < 56; ++id) { - sumC += c[id]; - } - rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) -} - -// get molecular weight for all species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWT(amrex::Real wt[]) -{ - get_mw(wt); -} - -// given y[species]: mass fractions -// s mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWY(const amrex::Real y[], amrex::Real& wtm) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 56; i++) { - YOW += y[i] * imw(i); - } - - wtm = 1.0 / YOW; -} - -// given x[species]: mole fractions -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWX(const amrex::Real x[], amrex::Real& wtm) -{ - amrex::Real XW = 0; // see Eq 4 in CK Manual - XW += x[0] * 1.008000; // H - XW += x[1] * 15.999000; // O - XW += x[2] * 17.007000; // OH - XW += x[3] * 33.006000; // HO2 - XW += x[4] * 2.016000; // H2 - XW += x[5] * 18.015000; // H2O - XW += x[6] * 34.014000; // H2O2 - XW += x[7] * 31.998000; // O2 - XW += x[8] * 13.019000; // CH - XW += x[9] * 14.027000; // CH2 - XW += x[10] * 14.027000; // CH2* - XW += x[11] * 15.035000; // CH3 - XW += x[12] * 16.043000; // CH4 - XW += x[13] * 29.018000; // HCO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 31.034000; // CH3O - XW += x[16] * 31.034000; // CH2OH - XW += x[17] * 32.042000; // CH3OH - XW += x[18] * 28.010000; // CO - XW += x[19] * 44.009000; // CO2 - XW += x[20] * 25.030000; // C2H - XW += x[21] * 26.038000; // C2H2 - XW += x[22] * 27.046000; // C2H3 - XW += x[23] * 28.054000; // C2H4 - XW += x[24] * 29.062000; // C2H5 - XW += x[25] * 30.070000; // C2H6 - XW += x[26] * 41.029000; // HCCO - XW += x[27] * 42.037000; // CH2CO - XW += x[28] * 43.045000; // CH3CO - XW += x[29] * 43.045000; // CH2CHO - XW += x[30] * 44.053000; // CH3CHO - XW += x[31] * 39.057000; // C3H3 - XW += x[32] * 40.065000; // pC3H4 - XW += x[33] * 40.065000; // aC3H4 - XW += x[34] * 41.073000; // aC3H5 - XW += x[35] * 41.073000; // CH3CCH2 - XW += x[36] * 42.081000; // C3H6 - XW += x[37] * 43.089000; // nC3H7 - XW += x[38] * 43.089000; // iC3H7 - XW += x[39] * 56.064000; // C2H3CHO - XW += x[40] * 50.060000; // C4H2 - XW += x[41] * 51.068000; // iC4H3 - XW += x[42] * 52.076000; // C4H4 - XW += x[43] * 53.084000; // iC4H5 - XW += x[44] * 53.084000; // C4H5-2 - XW += x[45] * 54.092000; // C4H6 - XW += x[46] * 54.092000; // C4H612 - XW += x[47] * 54.092000; // C4H6-2 - XW += x[48] * 55.100000; // C4H7 - XW += x[49] * 56.108000; // C4H81 - XW += x[50] * 57.116000; // pC4H9 - XW += x[51] * 170.340000; // NC12H26 - XW += x[52] * 84.162000; // C6H12 - XW += x[53] * 83.154000; // C6H11 - XW += x[54] * 70.135000; // C5H10 - XW += x[55] * 28.014000; // N2 - wtm = XW; -} - -// given c[species]: molar concentration -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWC(const amrex::Real c[], amrex::Real& wtm) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 1.008000; // H - W += c[1] * 15.999000; // O - W += c[2] * 17.007000; // OH - W += c[3] * 33.006000; // HO2 - W += c[4] * 2.016000; // H2 - W += c[5] * 18.015000; // H2O - W += c[6] * 34.014000; // H2O2 - W += c[7] * 31.998000; // O2 - W += c[8] * 13.019000; // CH - W += c[9] * 14.027000; // CH2 - W += c[10] * 14.027000; // CH2* - W += c[11] * 15.035000; // CH3 - W += c[12] * 16.043000; // CH4 - W += c[13] * 29.018000; // HCO - W += c[14] * 30.026000; // CH2O - W += c[15] * 31.034000; // CH3O - W += c[16] * 31.034000; // CH2OH - W += c[17] * 32.042000; // CH3OH - W += c[18] * 28.010000; // CO - W += c[19] * 44.009000; // CO2 - W += c[20] * 25.030000; // C2H - W += c[21] * 26.038000; // C2H2 - W += c[22] * 27.046000; // C2H3 - W += c[23] * 28.054000; // C2H4 - W += c[24] * 29.062000; // C2H5 - W += c[25] * 30.070000; // C2H6 - W += c[26] * 41.029000; // HCCO - W += c[27] * 42.037000; // CH2CO - W += c[28] * 43.045000; // CH3CO - W += c[29] * 43.045000; // CH2CHO - W += c[30] * 44.053000; // CH3CHO - W += c[31] * 39.057000; // C3H3 - W += c[32] * 40.065000; // pC3H4 - W += c[33] * 40.065000; // aC3H4 - W += c[34] * 41.073000; // aC3H5 - W += c[35] * 41.073000; // CH3CCH2 - W += c[36] * 42.081000; // C3H6 - W += c[37] * 43.089000; // nC3H7 - W += c[38] * 43.089000; // iC3H7 - W += c[39] * 56.064000; // C2H3CHO - W += c[40] * 50.060000; // C4H2 - W += c[41] * 51.068000; // iC4H3 - W += c[42] * 52.076000; // C4H4 - W += c[43] * 53.084000; // iC4H5 - W += c[44] * 53.084000; // C4H5-2 - W += c[45] * 54.092000; // C4H6 - W += c[46] * 54.092000; // C4H612 - W += c[47] * 54.092000; // C4H6-2 - W += c[48] * 55.100000; // C4H7 - W += c[49] * 56.108000; // C4H81 - W += c[50] * 57.116000; // pC4H9 - W += c[51] * 170.340000; // NC12H26 - W += c[52] * 84.162000; // C6H12 - W += c[53] * 83.154000; // C6H11 - W += c[54] * 70.135000; // C5H10 - W += c[55] * 28.014000; // N2 - - for (int id = 0; id < 56; ++id) { - sumC += c[id]; - } - // CK provides no guard against division by zero - wtm = W / sumC; -} - -// get Cp/R as a function of T -// for all species (Eq 19) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPOR(const amrex::Real T, amrex::Real cpor[]) -{ - cp_R(cpor, T); -} - -// get H/RT as a function of T -// for all species (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHORT(const amrex::Real T, amrex::Real hort[]) -{ - speciesEnthalpy(hort, T); -} - -// get S/R as a function of T -// for all species (Eq 21) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSOR(const amrex::Real T, amrex::Real sor[]) -{ - speciesEntropy(sor, T); -} - -// convert y[species] (mass fracs) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTX(const amrex::Real y[], amrex::Real x[]) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 56; i++) { - YOW += y[i] * imw(i); - } - - amrex::Real YOWINV = 1.0 / YOW; - - for (int i = 0; i < 56; i++) { - x[i] = y[i] * imw(i) * YOWINV; - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real c[]) -{ - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 56; i++) { - c[i] = y[i] * imw(i); - } - for (int i = 0; i < 56; i++) { - YOW += c[i]; - } - - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // Now compute conversion - - for (int i = 0; i < 56; i++) { - c[i] = PWORT * y[i] * imw(i); - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCR( - const amrex::Real rho, - amrex::Real /*T*/, - const amrex::Real y[], - amrex::Real c[]) -{ - - for (int i = 0; i < 56; i++) { - c[i] = rho * y[i] * imw(i); - } -} - -// convert x[species] (mole fracs) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTY(const amrex::Real x[], amrex::Real y[]) -{ - amrex::Real XW = 0; // See Eq 4, 9 in CK Manual - // Compute mean molecular wt first - XW += x[0] * 1.008000; // H - XW += x[1] * 15.999000; // O - XW += x[2] * 17.007000; // OH - XW += x[3] * 33.006000; // HO2 - XW += x[4] * 2.016000; // H2 - XW += x[5] * 18.015000; // H2O - XW += x[6] * 34.014000; // H2O2 - XW += x[7] * 31.998000; // O2 - XW += x[8] * 13.019000; // CH - XW += x[9] * 14.027000; // CH2 - XW += x[10] * 14.027000; // CH2* - XW += x[11] * 15.035000; // CH3 - XW += x[12] * 16.043000; // CH4 - XW += x[13] * 29.018000; // HCO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 31.034000; // CH3O - XW += x[16] * 31.034000; // CH2OH - XW += x[17] * 32.042000; // CH3OH - XW += x[18] * 28.010000; // CO - XW += x[19] * 44.009000; // CO2 - XW += x[20] * 25.030000; // C2H - XW += x[21] * 26.038000; // C2H2 - XW += x[22] * 27.046000; // C2H3 - XW += x[23] * 28.054000; // C2H4 - XW += x[24] * 29.062000; // C2H5 - XW += x[25] * 30.070000; // C2H6 - XW += x[26] * 41.029000; // HCCO - XW += x[27] * 42.037000; // CH2CO - XW += x[28] * 43.045000; // CH3CO - XW += x[29] * 43.045000; // CH2CHO - XW += x[30] * 44.053000; // CH3CHO - XW += x[31] * 39.057000; // C3H3 - XW += x[32] * 40.065000; // pC3H4 - XW += x[33] * 40.065000; // aC3H4 - XW += x[34] * 41.073000; // aC3H5 - XW += x[35] * 41.073000; // CH3CCH2 - XW += x[36] * 42.081000; // C3H6 - XW += x[37] * 43.089000; // nC3H7 - XW += x[38] * 43.089000; // iC3H7 - XW += x[39] * 56.064000; // C2H3CHO - XW += x[40] * 50.060000; // C4H2 - XW += x[41] * 51.068000; // iC4H3 - XW += x[42] * 52.076000; // C4H4 - XW += x[43] * 53.084000; // iC4H5 - XW += x[44] * 53.084000; // C4H5-2 - XW += x[45] * 54.092000; // C4H6 - XW += x[46] * 54.092000; // C4H612 - XW += x[47] * 54.092000; // C4H6-2 - XW += x[48] * 55.100000; // C4H7 - XW += x[49] * 56.108000; // C4H81 - XW += x[50] * 57.116000; // pC4H9 - XW += x[51] * 170.340000; // NC12H26 - XW += x[52] * 84.162000; // C6H12 - XW += x[53] * 83.154000; // C6H11 - XW += x[54] * 70.135000; // C5H10 - XW += x[55] * 28.014000; // N2 - // Now compute conversion - amrex::Real XWinv = 1.0 / XW; - y[0] = x[0] * 1.008000 * XWinv; - y[1] = x[1] * 15.999000 * XWinv; - y[2] = x[2] * 17.007000 * XWinv; - y[3] = x[3] * 33.006000 * XWinv; - y[4] = x[4] * 2.016000 * XWinv; - y[5] = x[5] * 18.015000 * XWinv; - y[6] = x[6] * 34.014000 * XWinv; - y[7] = x[7] * 31.998000 * XWinv; - y[8] = x[8] * 13.019000 * XWinv; - y[9] = x[9] * 14.027000 * XWinv; - y[10] = x[10] * 14.027000 * XWinv; - y[11] = x[11] * 15.035000 * XWinv; - y[12] = x[12] * 16.043000 * XWinv; - y[13] = x[13] * 29.018000 * XWinv; - y[14] = x[14] * 30.026000 * XWinv; - y[15] = x[15] * 31.034000 * XWinv; - y[16] = x[16] * 31.034000 * XWinv; - y[17] = x[17] * 32.042000 * XWinv; - y[18] = x[18] * 28.010000 * XWinv; - y[19] = x[19] * 44.009000 * XWinv; - y[20] = x[20] * 25.030000 * XWinv; - y[21] = x[21] * 26.038000 * XWinv; - y[22] = x[22] * 27.046000 * XWinv; - y[23] = x[23] * 28.054000 * XWinv; - y[24] = x[24] * 29.062000 * XWinv; - y[25] = x[25] * 30.070000 * XWinv; - y[26] = x[26] * 41.029000 * XWinv; - y[27] = x[27] * 42.037000 * XWinv; - y[28] = x[28] * 43.045000 * XWinv; - y[29] = x[29] * 43.045000 * XWinv; - y[30] = x[30] * 44.053000 * XWinv; - y[31] = x[31] * 39.057000 * XWinv; - y[32] = x[32] * 40.065000 * XWinv; - y[33] = x[33] * 40.065000 * XWinv; - y[34] = x[34] * 41.073000 * XWinv; - y[35] = x[35] * 41.073000 * XWinv; - y[36] = x[36] * 42.081000 * XWinv; - y[37] = x[37] * 43.089000 * XWinv; - y[38] = x[38] * 43.089000 * XWinv; - y[39] = x[39] * 56.064000 * XWinv; - y[40] = x[40] * 50.060000 * XWinv; - y[41] = x[41] * 51.068000 * XWinv; - y[42] = x[42] * 52.076000 * XWinv; - y[43] = x[43] * 53.084000 * XWinv; - y[44] = x[44] * 53.084000 * XWinv; - y[45] = x[45] * 54.092000 * XWinv; - y[46] = x[46] * 54.092000 * XWinv; - y[47] = x[47] * 54.092000 * XWinv; - y[48] = x[48] * 55.100000 * XWinv; - y[49] = x[49] * 56.108000 * XWinv; - y[50] = x[50] * 57.116000 * XWinv; - y[51] = x[51] * 170.340000 * XWinv; - y[52] = x[52] * 84.162000 * XWinv; - y[53] = x[53] * 83.154000 * XWinv; - y[54] = x[54] * 70.135000 * XWinv; - y[55] = x[55] * 28.014000 * XWinv; -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT - - // Compute conversion, see Eq 10 - for (int id = 0; id < 56; ++id) { - c[id] = x[id] * PORT; - } -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCR( - const amrex::Real rho, - const amrex::Real /*T*/, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 1.008000; // H - XW += x[1] * 15.999000; // O - XW += x[2] * 17.007000; // OH - XW += x[3] * 33.006000; // HO2 - XW += x[4] * 2.016000; // H2 - XW += x[5] * 18.015000; // H2O - XW += x[6] * 34.014000; // H2O2 - XW += x[7] * 31.998000; // O2 - XW += x[8] * 13.019000; // CH - XW += x[9] * 14.027000; // CH2 - XW += x[10] * 14.027000; // CH2* - XW += x[11] * 15.035000; // CH3 - XW += x[12] * 16.043000; // CH4 - XW += x[13] * 29.018000; // HCO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 31.034000; // CH3O - XW += x[16] * 31.034000; // CH2OH - XW += x[17] * 32.042000; // CH3OH - XW += x[18] * 28.010000; // CO - XW += x[19] * 44.009000; // CO2 - XW += x[20] * 25.030000; // C2H - XW += x[21] * 26.038000; // C2H2 - XW += x[22] * 27.046000; // C2H3 - XW += x[23] * 28.054000; // C2H4 - XW += x[24] * 29.062000; // C2H5 - XW += x[25] * 30.070000; // C2H6 - XW += x[26] * 41.029000; // HCCO - XW += x[27] * 42.037000; // CH2CO - XW += x[28] * 43.045000; // CH3CO - XW += x[29] * 43.045000; // CH2CHO - XW += x[30] * 44.053000; // CH3CHO - XW += x[31] * 39.057000; // C3H3 - XW += x[32] * 40.065000; // pC3H4 - XW += x[33] * 40.065000; // aC3H4 - XW += x[34] * 41.073000; // aC3H5 - XW += x[35] * 41.073000; // CH3CCH2 - XW += x[36] * 42.081000; // C3H6 - XW += x[37] * 43.089000; // nC3H7 - XW += x[38] * 43.089000; // iC3H7 - XW += x[39] * 56.064000; // C2H3CHO - XW += x[40] * 50.060000; // C4H2 - XW += x[41] * 51.068000; // iC4H3 - XW += x[42] * 52.076000; // C4H4 - XW += x[43] * 53.084000; // iC4H5 - XW += x[44] * 53.084000; // C4H5-2 - XW += x[45] * 54.092000; // C4H6 - XW += x[46] * 54.092000; // C4H612 - XW += x[47] * 54.092000; // C4H6-2 - XW += x[48] * 55.100000; // C4H7 - XW += x[49] * 56.108000; // C4H81 - XW += x[50] * 57.116000; // pC4H9 - XW += x[51] * 170.340000; // NC12H26 - XW += x[52] * 84.162000; // C6H12 - XW += x[53] * 83.154000; // C6H11 - XW += x[54] * 70.135000; // C5H10 - XW += x[55] * 28.014000; // N2 - ROW = rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 56; ++id) { - c[id] = x[id] * ROW; - } -} - -// convert c[species] (molar conc) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTX(const amrex::Real c[], amrex::Real x[]) -{ - amrex::Real sumC = 0; - - // compute sum of c - for (int id = 0; id < 56; ++id) { - sumC += c[id]; - } - - // See Eq 13 - amrex::Real sumCinv = 1.0 / sumC; - for (int id = 0; id < 56; ++id) { - x[id] = c[id] * sumCinv; - } -} - -// convert c[species] (molar conc) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTY(const amrex::Real c[], amrex::Real y[]) -{ - amrex::Real CW = 0; // See Eq 12 in CK Manual - // compute denominator in eq 12 first - CW += c[0] * 1.008000; // H - CW += c[1] * 15.999000; // O - CW += c[2] * 17.007000; // OH - CW += c[3] * 33.006000; // HO2 - CW += c[4] * 2.016000; // H2 - CW += c[5] * 18.015000; // H2O - CW += c[6] * 34.014000; // H2O2 - CW += c[7] * 31.998000; // O2 - CW += c[8] * 13.019000; // CH - CW += c[9] * 14.027000; // CH2 - CW += c[10] * 14.027000; // CH2* - CW += c[11] * 15.035000; // CH3 - CW += c[12] * 16.043000; // CH4 - CW += c[13] * 29.018000; // HCO - CW += c[14] * 30.026000; // CH2O - CW += c[15] * 31.034000; // CH3O - CW += c[16] * 31.034000; // CH2OH - CW += c[17] * 32.042000; // CH3OH - CW += c[18] * 28.010000; // CO - CW += c[19] * 44.009000; // CO2 - CW += c[20] * 25.030000; // C2H - CW += c[21] * 26.038000; // C2H2 - CW += c[22] * 27.046000; // C2H3 - CW += c[23] * 28.054000; // C2H4 - CW += c[24] * 29.062000; // C2H5 - CW += c[25] * 30.070000; // C2H6 - CW += c[26] * 41.029000; // HCCO - CW += c[27] * 42.037000; // CH2CO - CW += c[28] * 43.045000; // CH3CO - CW += c[29] * 43.045000; // CH2CHO - CW += c[30] * 44.053000; // CH3CHO - CW += c[31] * 39.057000; // C3H3 - CW += c[32] * 40.065000; // pC3H4 - CW += c[33] * 40.065000; // aC3H4 - CW += c[34] * 41.073000; // aC3H5 - CW += c[35] * 41.073000; // CH3CCH2 - CW += c[36] * 42.081000; // C3H6 - CW += c[37] * 43.089000; // nC3H7 - CW += c[38] * 43.089000; // iC3H7 - CW += c[39] * 56.064000; // C2H3CHO - CW += c[40] * 50.060000; // C4H2 - CW += c[41] * 51.068000; // iC4H3 - CW += c[42] * 52.076000; // C4H4 - CW += c[43] * 53.084000; // iC4H5 - CW += c[44] * 53.084000; // C4H5-2 - CW += c[45] * 54.092000; // C4H6 - CW += c[46] * 54.092000; // C4H612 - CW += c[47] * 54.092000; // C4H6-2 - CW += c[48] * 55.100000; // C4H7 - CW += c[49] * 56.108000; // C4H81 - CW += c[50] * 57.116000; // pC4H9 - CW += c[51] * 170.340000; // NC12H26 - CW += c[52] * 84.162000; // C6H12 - CW += c[53] * 83.154000; // C6H11 - CW += c[54] * 70.135000; // C5H10 - CW += c[55] * 28.014000; // N2 - // Now compute conversion - amrex::Real CWinv = 1.0 / CW; - y[0] = c[0] * 1.008000 * CWinv; - y[1] = c[1] * 15.999000 * CWinv; - y[2] = c[2] * 17.007000 * CWinv; - y[3] = c[3] * 33.006000 * CWinv; - y[4] = c[4] * 2.016000 * CWinv; - y[5] = c[5] * 18.015000 * CWinv; - y[6] = c[6] * 34.014000 * CWinv; - y[7] = c[7] * 31.998000 * CWinv; - y[8] = c[8] * 13.019000 * CWinv; - y[9] = c[9] * 14.027000 * CWinv; - y[10] = c[10] * 14.027000 * CWinv; - y[11] = c[11] * 15.035000 * CWinv; - y[12] = c[12] * 16.043000 * CWinv; - y[13] = c[13] * 29.018000 * CWinv; - y[14] = c[14] * 30.026000 * CWinv; - y[15] = c[15] * 31.034000 * CWinv; - y[16] = c[16] * 31.034000 * CWinv; - y[17] = c[17] * 32.042000 * CWinv; - y[18] = c[18] * 28.010000 * CWinv; - y[19] = c[19] * 44.009000 * CWinv; - y[20] = c[20] * 25.030000 * CWinv; - y[21] = c[21] * 26.038000 * CWinv; - y[22] = c[22] * 27.046000 * CWinv; - y[23] = c[23] * 28.054000 * CWinv; - y[24] = c[24] * 29.062000 * CWinv; - y[25] = c[25] * 30.070000 * CWinv; - y[26] = c[26] * 41.029000 * CWinv; - y[27] = c[27] * 42.037000 * CWinv; - y[28] = c[28] * 43.045000 * CWinv; - y[29] = c[29] * 43.045000 * CWinv; - y[30] = c[30] * 44.053000 * CWinv; - y[31] = c[31] * 39.057000 * CWinv; - y[32] = c[32] * 40.065000 * CWinv; - y[33] = c[33] * 40.065000 * CWinv; - y[34] = c[34] * 41.073000 * CWinv; - y[35] = c[35] * 41.073000 * CWinv; - y[36] = c[36] * 42.081000 * CWinv; - y[37] = c[37] * 43.089000 * CWinv; - y[38] = c[38] * 43.089000 * CWinv; - y[39] = c[39] * 56.064000 * CWinv; - y[40] = c[40] * 50.060000 * CWinv; - y[41] = c[41] * 51.068000 * CWinv; - y[42] = c[42] * 52.076000 * CWinv; - y[43] = c[43] * 53.084000 * CWinv; - y[44] = c[44] * 53.084000 * CWinv; - y[45] = c[45] * 54.092000 * CWinv; - y[46] = c[46] * 54.092000 * CWinv; - y[47] = c[47] * 54.092000 * CWinv; - y[48] = c[48] * 55.100000 * CWinv; - y[49] = c[49] * 56.108000 * CWinv; - y[50] = c[50] * 57.116000 * CWinv; - y[51] = c[51] * 170.340000 * CWinv; - y[52] = c[52] * 84.162000 * CWinv; - y[53] = c[53] * 83.154000 * CWinv; - y[54] = c[54] * 70.135000 * CWinv; - y[55] = c[55] * 28.014000 * CWinv; -} - -// get specific heat at constant volume as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVML(const amrex::Real T, amrex::Real cvml[]) -{ - cv_R(cvml, T); - - // convert to chemkin units - for (int id = 0; id < 56; ++id) { - cvml[id] *= 8.31446261815324e+07; - } -} - -// get specific heat at constant pressure as a -// function of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPML(const amrex::Real T, amrex::Real cpml[]) -{ - cp_R(cpml, T); - - // convert to chemkin units - for (int id = 0; id < 56; ++id) { - cpml[id] *= 8.31446261815324e+07; - } -} - -// get internal energy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUML(const amrex::Real T, amrex::Real uml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); - - // convert to chemkin units - for (int id = 0; id < 56; ++id) { - uml[id] *= RT; - } -} - -// get enthalpy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHML(const amrex::Real T, amrex::Real hml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); - - // convert to chemkin units - for (int id = 0; id < 56; ++id) { - hml[id] *= RT; - } -} - -// Returns the standard-state entropies in molar units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSML(const amrex::Real T, amrex::Real sml[]) -{ - speciesEntropy(sml, T); - - // convert to chemkin units - for (int id = 0; id < 56; ++id) { - sml[id] *= 8.31446261815324e+07; - } -} - -// Returns the specific heats at constant volume -// in mass units (Eq. 29) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVMS(const amrex::Real T, amrex::Real cvms[]) -{ - cv_R(cvms, T); - // multiply by R/molecularweight - cvms[0] *= 8.248474819596468e+07; // H - cvms[1] *= 5.196863940342046e+06; // O - cvms[2] *= 4.888847308845322e+06; // OH - cvms[3] *= 2.519076112874398e+06; // HO2 - cvms[4] *= 4.124237409798234e+07; // H2 - cvms[5] *= 4.615299815794193e+06; // H2O - cvms[6] *= 2.444423654422661e+06; // H2O2 - cvms[7] *= 2.598431970171023e+06; // O2 - cvms[8] *= 6.386406496776436e+06; // CH - cvms[9] *= 5.927470320206203e+06; // CH2 - cvms[10] *= 5.927470320206203e+06; // CH2* - cvms[11] *= 5.530071578419182e+06; // CH3 - cvms[12] *= 5.182610869633635e+06; // CH4 - cvms[13] *= 2.865277627042952e+06; // HCO - cvms[14] *= 2.769087663409458e+06; // CH2O - cvms[15] *= 2.679146297013998e+06; // CH3O - cvms[16] *= 2.679146297013998e+06; // CH2OH - cvms[17] *= 2.594863809423020e+06; // CH3OH - cvms[18] *= 2.968390795484913e+06; // CO - cvms[19] *= 1.889264154639560e+06; // CO2 - cvms[20] *= 3.321798888594982e+06; // C2H - cvms[21] *= 3.193203248388218e+06; // C2H2 - cvms[22] *= 3.074193085170909e+06; // C2H3 - cvms[23] *= 2.963735160103101e+06; // C2H4 - cvms[24] *= 2.860939583701480e+06; // C2H5 - cvms[25] *= 2.765035789209591e+06; // C2H6 - cvms[26] *= 2.026484344769124e+06; // HCCO - cvms[27] *= 1.977891528451897e+06; // CH2CO - cvms[28] *= 1.931574542491170e+06; // CH3CO - cvms[29] *= 1.931574542491170e+06; // CH2CHO - cvms[30] *= 1.887377163451579e+06; // CH3CHO - cvms[31] *= 2.128802165592145e+06; // C3H3 - cvms[32] *= 2.075243384039246e+06; // pC3H4 - cvms[33] *= 2.075243384039246e+06; // aC3H4 - cvms[34] *= 2.024313446340233e+06; // aC3H5 - cvms[35] *= 2.024313446340233e+06; // CH3CCH2 - cvms[36] *= 1.975823440068734e+06; // C3H6 - cvms[37] *= 1.929602130045543e+06; // nC3H7 - cvms[38] *= 1.929602130045543e+06; // iC3H7 - cvms[39] *= 1.483030575441146e+06; // C2H3CHO - cvms[40] *= 1.660899444297491e+06; // C4H2 - cvms[41] *= 1.628115966584405e+06; // iC4H3 - cvms[42] *= 1.596601624194109e+06; // C4H4 - cvms[43] *= 1.566284119160809e+06; // iC4H5 - cvms[44] *= 1.566284119160809e+06; // C4H5-2 - cvms[45] *= 1.537096542585454e+06; // C4H6 - cvms[46] *= 1.537096542585454e+06; // C4H612 - cvms[47] *= 1.537096542585454e+06; // C4H6-2 - cvms[48] *= 1.508976881697503e+06; // C4H7 - cvms[49] *= 1.481867580051551e+06; // C4H81 - cvms[50] *= 1.455715144294635e+06; // pC4H9 - cvms[51] *= 4.881098167284983e+05; // NC12H26 - cvms[52] *= 9.879117200343669e+05; // C6H12 - cvms[53] *= 9.998872715868436e+05; // C6H11 - cvms[54] *= 1.185494064041241e+06; // C5H10 - cvms[55] *= 2.967966951578939e+06; // N2 -} - -// Returns the specific heats at constant pressure -// in mass units (Eq. 26) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPMS(const amrex::Real T, amrex::Real cpms[]) -{ - cp_R(cpms, T); - // multiply by R/molecularweight - cpms[0] *= 8.248474819596468e+07; // H - cpms[1] *= 5.196863940342046e+06; // O - cpms[2] *= 4.888847308845322e+06; // OH - cpms[3] *= 2.519076112874398e+06; // HO2 - cpms[4] *= 4.124237409798234e+07; // H2 - cpms[5] *= 4.615299815794193e+06; // H2O - cpms[6] *= 2.444423654422661e+06; // H2O2 - cpms[7] *= 2.598431970171023e+06; // O2 - cpms[8] *= 6.386406496776436e+06; // CH - cpms[9] *= 5.927470320206203e+06; // CH2 - cpms[10] *= 5.927470320206203e+06; // CH2* - cpms[11] *= 5.530071578419182e+06; // CH3 - cpms[12] *= 5.182610869633635e+06; // CH4 - cpms[13] *= 2.865277627042952e+06; // HCO - cpms[14] *= 2.769087663409458e+06; // CH2O - cpms[15] *= 2.679146297013998e+06; // CH3O - cpms[16] *= 2.679146297013998e+06; // CH2OH - cpms[17] *= 2.594863809423020e+06; // CH3OH - cpms[18] *= 2.968390795484913e+06; // CO - cpms[19] *= 1.889264154639560e+06; // CO2 - cpms[20] *= 3.321798888594982e+06; // C2H - cpms[21] *= 3.193203248388218e+06; // C2H2 - cpms[22] *= 3.074193085170909e+06; // C2H3 - cpms[23] *= 2.963735160103101e+06; // C2H4 - cpms[24] *= 2.860939583701480e+06; // C2H5 - cpms[25] *= 2.765035789209591e+06; // C2H6 - cpms[26] *= 2.026484344769124e+06; // HCCO - cpms[27] *= 1.977891528451897e+06; // CH2CO - cpms[28] *= 1.931574542491170e+06; // CH3CO - cpms[29] *= 1.931574542491170e+06; // CH2CHO - cpms[30] *= 1.887377163451579e+06; // CH3CHO - cpms[31] *= 2.128802165592145e+06; // C3H3 - cpms[32] *= 2.075243384039246e+06; // pC3H4 - cpms[33] *= 2.075243384039246e+06; // aC3H4 - cpms[34] *= 2.024313446340233e+06; // aC3H5 - cpms[35] *= 2.024313446340233e+06; // CH3CCH2 - cpms[36] *= 1.975823440068734e+06; // C3H6 - cpms[37] *= 1.929602130045543e+06; // nC3H7 - cpms[38] *= 1.929602130045543e+06; // iC3H7 - cpms[39] *= 1.483030575441146e+06; // C2H3CHO - cpms[40] *= 1.660899444297491e+06; // C4H2 - cpms[41] *= 1.628115966584405e+06; // iC4H3 - cpms[42] *= 1.596601624194109e+06; // C4H4 - cpms[43] *= 1.566284119160809e+06; // iC4H5 - cpms[44] *= 1.566284119160809e+06; // C4H5-2 - cpms[45] *= 1.537096542585454e+06; // C4H6 - cpms[46] *= 1.537096542585454e+06; // C4H612 - cpms[47] *= 1.537096542585454e+06; // C4H6-2 - cpms[48] *= 1.508976881697503e+06; // C4H7 - cpms[49] *= 1.481867580051551e+06; // C4H81 - cpms[50] *= 1.455715144294635e+06; // pC4H9 - cpms[51] *= 4.881098167284983e+05; // NC12H26 - cpms[52] *= 9.879117200343669e+05; // C6H12 - cpms[53] *= 9.998872715868436e+05; // C6H11 - cpms[54] *= 1.185494064041241e+06; // C5H10 - cpms[55] *= 2.967966951578939e+06; // N2 -} - -// Returns internal energy in mass units (Eq 30.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUMS(const amrex::Real T, amrex::Real ums[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesInternalEnergy(ums, T); - - for (int i = 0; i < 56; i++) { - ums[i] *= RT * imw(i); - } -} - -// Returns enthalpy in mass units (Eq 27.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHMS(const amrex::Real T, amrex::Real hms[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesEnthalpy(hms, T); - - for (int i = 0; i < 56; i++) { - hms[i] *= RT * imw(i); - } -} - -// Returns the entropies in mass units (Eq 28.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSMS(const amrex::Real T, amrex::Real sms[]) -{ - speciesEntropy(sms, T); - // multiply by R/molecularweight - sms[0] *= 8.248474819596468e+07; // H - sms[1] *= 5.196863940342046e+06; // O - sms[2] *= 4.888847308845322e+06; // OH - sms[3] *= 2.519076112874398e+06; // HO2 - sms[4] *= 4.124237409798234e+07; // H2 - sms[5] *= 4.615299815794193e+06; // H2O - sms[6] *= 2.444423654422661e+06; // H2O2 - sms[7] *= 2.598431970171023e+06; // O2 - sms[8] *= 6.386406496776436e+06; // CH - sms[9] *= 5.927470320206203e+06; // CH2 - sms[10] *= 5.927470320206203e+06; // CH2* - sms[11] *= 5.530071578419182e+06; // CH3 - sms[12] *= 5.182610869633635e+06; // CH4 - sms[13] *= 2.865277627042952e+06; // HCO - sms[14] *= 2.769087663409458e+06; // CH2O - sms[15] *= 2.679146297013998e+06; // CH3O - sms[16] *= 2.679146297013998e+06; // CH2OH - sms[17] *= 2.594863809423020e+06; // CH3OH - sms[18] *= 2.968390795484913e+06; // CO - sms[19] *= 1.889264154639560e+06; // CO2 - sms[20] *= 3.321798888594982e+06; // C2H - sms[21] *= 3.193203248388218e+06; // C2H2 - sms[22] *= 3.074193085170909e+06; // C2H3 - sms[23] *= 2.963735160103101e+06; // C2H4 - sms[24] *= 2.860939583701480e+06; // C2H5 - sms[25] *= 2.765035789209591e+06; // C2H6 - sms[26] *= 2.026484344769124e+06; // HCCO - sms[27] *= 1.977891528451897e+06; // CH2CO - sms[28] *= 1.931574542491170e+06; // CH3CO - sms[29] *= 1.931574542491170e+06; // CH2CHO - sms[30] *= 1.887377163451579e+06; // CH3CHO - sms[31] *= 2.128802165592145e+06; // C3H3 - sms[32] *= 2.075243384039246e+06; // pC3H4 - sms[33] *= 2.075243384039246e+06; // aC3H4 - sms[34] *= 2.024313446340233e+06; // aC3H5 - sms[35] *= 2.024313446340233e+06; // CH3CCH2 - sms[36] *= 1.975823440068734e+06; // C3H6 - sms[37] *= 1.929602130045543e+06; // nC3H7 - sms[38] *= 1.929602130045543e+06; // iC3H7 - sms[39] *= 1.483030575441146e+06; // C2H3CHO - sms[40] *= 1.660899444297491e+06; // C4H2 - sms[41] *= 1.628115966584405e+06; // iC4H3 - sms[42] *= 1.596601624194109e+06; // C4H4 - sms[43] *= 1.566284119160809e+06; // iC4H5 - sms[44] *= 1.566284119160809e+06; // C4H5-2 - sms[45] *= 1.537096542585454e+06; // C4H6 - sms[46] *= 1.537096542585454e+06; // C4H612 - sms[47] *= 1.537096542585454e+06; // C4H6-2 - sms[48] *= 1.508976881697503e+06; // C4H7 - sms[49] *= 1.481867580051551e+06; // C4H81 - sms[50] *= 1.455715144294635e+06; // pC4H9 - sms[51] *= 4.881098167284983e+05; // NC12H26 - sms[52] *= 9.879117200343669e+05; // C6H12 - sms[53] *= 9.998872715868436e+05; // C6H11 - sms[54] *= 1.185494064041241e+06; // C5H10 - sms[55] *= 2.967966951578939e+06; // N2 -} - -// GPU version of productionRate: no more use of thermo namespace vectors -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -comp_qfqr( - amrex::Real* qf, - amrex::Real* qr, - const amrex::Real* sc, - const amrex::Real* /*sc_qss*/, - const amrex::Real T, - const amrex::Real invT, - const amrex::Real logT) -{ - - // reaction 9: H + O2 (+M) <=> HO2 (+M) - qf[0] = sc[0] * sc[7]; - qr[0] = sc[3]; - - // reaction 11: 2 OH (+M) <=> H2O2 (+M) - qf[1] = (sc[2] * sc[2]); - qr[1] = sc[6]; - - // reaction 48: CH2 + CO (+M) <=> CH2CO (+M) - qf[2] = sc[9] * sc[18]; - qr[2] = sc[27]; - - // reaction 55: CH2* + H2O (+M) <=> CH3OH (+M) - qf[3] = sc[5] * sc[10]; - qr[3] = sc[17]; - - // reaction 60: CH2O + H (+M) <=> CH2OH (+M) - qf[4] = sc[0] * sc[14]; - qr[4] = sc[16]; - - // reaction 61: CH2O + H (+M) <=> CH3O (+M) - qf[5] = sc[0] * sc[14]; - qr[5] = sc[15]; - - // reaction 68: CH3 + H (+M) <=> CH4 (+M) - qf[6] = sc[0] * sc[11]; - qr[6] = sc[12]; - - // reaction 70: CH3 + OH (+M) <=> CH3OH (+M) - qf[7] = sc[2] * sc[11]; - qr[7] = sc[17]; - - // reaction 81: 2 CH3 (+M) <=> C2H6 (+M) - qf[8] = (sc[11] * sc[11]); - qr[8] = sc[25]; - - // reaction 111: C2H3 (+M) <=> C2H2 + H (+M) - qf[9] = sc[22]; - qr[9] = sc[0] * sc[21]; - - // reaction 124: CH2CO + H (+M) <=> CH2CHO (+M) - qf[10] = sc[0] * sc[27]; - qr[10] = sc[29]; - - // reaction 128: C2H3 + H (+M) <=> C2H4 (+M) - qf[11] = sc[0] * sc[22]; - qr[11] = sc[23]; - - // reaction 139: C2H3 + CH3 (+M) <=> C3H6 (+M) - qf[12] = sc[11] * sc[22]; - qr[12] = sc[36]; - - // reaction 148: CH3 + CO (+M) <=> CH3CO (+M) - qf[13] = sc[11] * sc[18]; - qr[13] = sc[28]; - - // reaction 151: CH3 + HCO (+M) <=> CH3CHO (+M) - qf[14] = sc[11] * sc[13]; - qr[14] = sc[30]; - - // reaction 156: C2H4 (+M) <=> C2H2 + H2 (+M) - qf[15] = sc[23]; - qr[15] = sc[4] * sc[21]; - - // reaction 157: C2H4 + H (+M) <=> C2H5 (+M) - qf[16] = sc[0] * sc[23]; - qr[16] = sc[24]; - - // reaction 171: C2H5 + H (+M) <=> C2H6 (+M) - qf[17] = sc[0] * sc[24]; - qr[17] = sc[25]; - - // reaction 179: C2H3 + C2H5 (+M) <=> C4H81 (+M) - qf[18] = sc[22] * sc[24]; - qr[18] = sc[49]; - - // reaction 199: H + aC3H5 (+M) <=> C3H6 (+M) - qf[19] = sc[0] * sc[34]; - qr[19] = sc[36]; - - // reaction 207: CH3 + aC3H5 (+M) <=> C4H81 (+M) - qf[20] = sc[11] * sc[34]; - qr[20] = sc[49]; - - // reaction 211: C3H6 + H (+M) <=> nC3H7 (+M) - qf[21] = sc[0] * sc[36]; - qr[21] = sc[37]; - - // reaction 212: C3H6 + H (+M) <=> iC3H7 (+M) - qf[22] = sc[0] * sc[36]; - qr[22] = sc[38]; - - // reaction 279: C6H12 + H (+M) <=> C3H6 + nC3H7 (+M) - qf[23] = sc[0] * sc[52]; - qr[23] = sc[36] * sc[37]; - - // reaction 282: C5H10 + H (+M) <=> C2H5 + C3H6 (+M) - qf[24] = sc[0] * sc[54]; - qr[24] = sc[24] * sc[36]; - - // reaction 24: CO + O (+M) <=> CO2 (+M) - qf[25] = sc[1] * sc[18]; - qr[25] = sc[19]; - - // reaction 4: 2 H + M <=> H2 + M - qf[26] = (sc[0] * sc[0]); - qr[26] = sc[4]; - - // reaction 5: 2 H + H2O <=> H2 + H2O - qf[27] = (sc[0] * sc[0]) * sc[5]; - qr[27] = sc[4] * sc[5]; - - // reaction 6: H + OH + M <=> H2O + M - qf[28] = sc[0] * sc[2]; - qr[28] = sc[5]; - - // reaction 7: H + O + M <=> OH + M - qf[29] = sc[0] * sc[1]; - qr[29] = sc[2]; - - // reaction 8: 2 O + M <=> O2 + M - qf[30] = (sc[1] * sc[1]); - qr[30] = sc[7]; - - // reaction 32: HCO + M <=> CO + H + M - qf[31] = sc[13]; - qr[31] = sc[0] * sc[18]; - - // reaction 33: HCO + H2O <=> CO + H + H2O - qf[32] = sc[5] * sc[13]; - qr[32] = sc[0] * sc[5] * sc[18]; - - // reaction 0: H + O2 <=> O + OH - qf[33] = sc[0] * sc[7]; - qr[33] = sc[1] * sc[2]; - - // reaction 1: H2 + O <=> H + OH - qf[34] = sc[1] * sc[4]; - qr[34] = sc[0] * sc[2]; - - // reaction 2: H2 + OH <=> H + H2O - qf[35] = sc[2] * sc[4]; - qr[35] = sc[0] * sc[5]; - - // reaction 3: 2 OH <=> H2O + O - qf[36] = (sc[2] * sc[2]); - qr[36] = sc[1] * sc[5]; - - // reaction 10: H2 + O2 <=> H + HO2 - qf[37] = sc[4] * sc[7]; - qr[37] = sc[0] * sc[3]; - - // reaction 12: H + HO2 <=> H2O + O - qf[38] = sc[0] * sc[3]; - qr[38] = sc[1] * sc[5]; - - // reaction 13: H + HO2 <=> 2 OH - qf[39] = sc[0] * sc[3]; - qr[39] = (sc[2] * sc[2]); - - // reaction 14: HO2 + O <=> O2 + OH - qf[40] = sc[1] * sc[3]; - qr[40] = sc[2] * sc[7]; - - // reaction 15: HO2 + OH <=> H2O + O2 - qf[41] = sc[2] * sc[3]; - qr[41] = sc[5] * sc[7]; - - // reaction 16: HO2 + OH <=> H2O + O2 - qf[42] = sc[2] * sc[3]; - qr[42] = sc[5] * sc[7]; - - // reaction 17: 2 HO2 <=> H2O2 + O2 - qf[43] = (sc[3] * sc[3]); - qr[43] = sc[6] * sc[7]; - - // reaction 18: 2 HO2 <=> H2O2 + O2 - qf[44] = (sc[3] * sc[3]); - qr[44] = sc[6] * sc[7]; - - // reaction 19: H + H2O2 <=> H2 + HO2 - qf[45] = sc[0] * sc[6]; - qr[45] = sc[3] * sc[4]; - - // reaction 20: H + H2O2 <=> H2O + OH - qf[46] = sc[0] * sc[6]; - qr[46] = sc[2] * sc[5]; - - // reaction 21: H2O2 + O <=> HO2 + OH - qf[47] = sc[1] * sc[6]; - qr[47] = sc[2] * sc[3]; - - // reaction 22: H2O2 + OH <=> H2O + HO2 - qf[48] = sc[2] * sc[6]; - qr[48] = sc[3] * sc[5]; - - // reaction 23: H2O2 + OH <=> H2O + HO2 - qf[49] = sc[2] * sc[6]; - qr[49] = sc[3] * sc[5]; - - // reaction 25: CO + OH <=> CO2 + H - qf[50] = sc[2] * sc[18]; - qr[50] = sc[0] * sc[19]; - - // reaction 26: CO + OH <=> CO2 + H - qf[51] = sc[2] * sc[18]; - qr[51] = sc[0] * sc[19]; - - // reaction 27: CO + HO2 <=> CO2 + OH - qf[52] = sc[3] * sc[18]; - qr[52] = sc[2] * sc[19]; - - // reaction 28: H + HCO <=> CO + H2 - qf[53] = sc[0] * sc[13]; - qr[53] = sc[4] * sc[18]; - - // reaction 29: HCO + O <=> CO + OH - qf[54] = sc[1] * sc[13]; - qr[54] = sc[2] * sc[18]; - - // reaction 30: HCO + O <=> CO2 + H - qf[55] = sc[1] * sc[13]; - qr[55] = sc[0] * sc[19]; - - // reaction 31: HCO + OH <=> CO + H2O - qf[56] = sc[2] * sc[13]; - qr[56] = sc[5] * sc[18]; - - // reaction 34: HCO + O2 <=> CO + HO2 - qf[57] = sc[7] * sc[13]; - qr[57] = sc[3] * sc[18]; - - // reaction 35: CH + O <=> CO + H - qf[58] = sc[1] * sc[8]; - qr[58] = sc[0] * sc[18]; - - // reaction 36: CH + OH <=> H + HCO - qf[59] = sc[2] * sc[8]; - qr[59] = sc[0] * sc[13]; - - // reaction 37: CH + H2 <=> CH2 + H - qf[60] = sc[4] * sc[8]; - qr[60] = sc[0] * sc[9]; - - // reaction 38: CH + H2O <=> CH2O + H - qf[61] = sc[5] * sc[8]; - qr[61] = sc[0] * sc[14]; - - // reaction 39: CH + O2 <=> HCO + O - qf[62] = sc[7] * sc[8]; - qr[62] = sc[1] * sc[13]; - - // reaction 40: CH + CO2 <=> CO + HCO - qf[63] = sc[8] * sc[19]; - qr[63] = sc[13] * sc[18]; - - // reaction 41: CH2 + O <=> H + HCO - qf[64] = sc[1] * sc[9]; - qr[64] = sc[0] * sc[13]; - - // reaction 42: CH2 + OH <=> CH2O + H - qf[65] = sc[2] * sc[9]; - qr[65] = sc[0] * sc[14]; - - // reaction 43: CH2 + OH <=> CH + H2O - qf[66] = sc[2] * sc[9]; - qr[66] = sc[5] * sc[8]; - - // reaction 44: CH2 + H2 <=> CH3 + H - qf[67] = sc[4] * sc[9]; - qr[67] = sc[0] * sc[11]; - - // reaction 45: CH2 + O2 <=> HCO + OH - qf[68] = sc[7] * sc[9]; - qr[68] = sc[2] * sc[13]; - - // reaction 46: CH2 + O2 <=> CO2 + 2 H - qf[69] = sc[7] * sc[9]; - qr[69] = (sc[0] * sc[0]) * sc[19]; - - // reaction 47: CH2 + HO2 <=> CH2O + OH - qf[70] = sc[3] * sc[9]; - qr[70] = sc[2] * sc[14]; - - // reaction 49: CH2* + N2 <=> CH2 + N2 - qf[71] = sc[10] * sc[55]; - qr[71] = sc[9] * sc[55]; - - // reaction 50: CH2* + H <=> CH + H2 - qf[72] = sc[0] * sc[10]; - qr[72] = sc[4] * sc[8]; - - // reaction 51: CH2* + OH <=> CH2O + H - qf[73] = sc[2] * sc[10]; - qr[73] = sc[0] * sc[14]; - - // reaction 52: CH2* + H2 <=> CH3 + H - qf[74] = sc[4] * sc[10]; - qr[74] = sc[0] * sc[11]; - - // reaction 53: CH2* + O2 <=> CO + H + OH - qf[75] = sc[7] * sc[10]; - qr[75] = sc[0] * sc[2] * sc[18]; - - // reaction 54: CH2* + O2 <=> CO + H2O - qf[76] = sc[7] * sc[10]; - qr[76] = sc[5] * sc[18]; - - // reaction 56: CH2* + H2O <=> CH2 + H2O - qf[77] = sc[5] * sc[10]; - qr[77] = sc[5] * sc[9]; - - // reaction 57: CH2* + CO <=> CH2 + CO - qf[78] = sc[10] * sc[18]; - qr[78] = sc[9] * sc[18]; - - // reaction 58: CH2* + CO2 <=> CH2 + CO2 - qf[79] = sc[10] * sc[19]; - qr[79] = sc[9] * sc[19]; - - // reaction 59: CH2* + CO2 <=> CH2O + CO - qf[80] = sc[10] * sc[19]; - qr[80] = sc[14] * sc[18]; - - // reaction 62: CH2O + H <=> H2 + HCO - qf[81] = sc[0] * sc[14]; - qr[81] = sc[4] * sc[13]; - - // reaction 63: CH2O + O <=> HCO + OH - qf[82] = sc[1] * sc[14]; - qr[82] = sc[2] * sc[13]; - - // reaction 64: CH2O + OH <=> H2O + HCO - qf[83] = sc[2] * sc[14]; - qr[83] = sc[5] * sc[13]; - - // reaction 65: CH2O + O2 <=> HCO + HO2 - qf[84] = sc[7] * sc[14]; - qr[84] = sc[3] * sc[13]; - - // reaction 66: CH2O + HO2 <=> H2O2 + HCO - qf[85] = sc[3] * sc[14]; - qr[85] = sc[6] * sc[13]; - - // reaction 67: CH + CH2O <=> CH2CO + H - qf[86] = sc[8] * sc[14]; - qr[86] = sc[0] * sc[27]; - - // reaction 69: CH3 + O <=> CH2O + H - qf[87] = sc[1] * sc[11]; - qr[87] = sc[0] * sc[14]; - - // reaction 71: CH3 + OH <=> CH2 + H2O - qf[88] = sc[2] * sc[11]; - qr[88] = sc[5] * sc[9]; - - // reaction 72: CH3 + OH <=> CH2* + H2O - qf[89] = sc[2] * sc[11]; - qr[89] = sc[5] * sc[10]; - - // reaction 73: CH3 + O2 <=> CH3O + O - qf[90] = sc[7] * sc[11]; - qr[90] = sc[1] * sc[15]; - - // reaction 74: CH3 + O2 <=> CH2O + OH - qf[91] = sc[7] * sc[11]; - qr[91] = sc[2] * sc[14]; - - // reaction 75: CH3 + HO2 <=> CH4 + O2 - qf[92] = sc[3] * sc[11]; - qr[92] = sc[7] * sc[12]; - - // reaction 76: CH3 + HO2 <=> CH3O + OH - qf[93] = sc[3] * sc[11]; - qr[93] = sc[2] * sc[15]; - - // reaction 77: CH + CH3 <=> C2H3 + H - qf[94] = sc[8] * sc[11]; - qr[94] = sc[0] * sc[22]; - - // reaction 78: CH3 + HCO <=> CH4 + CO - qf[95] = sc[11] * sc[13]; - qr[95] = sc[12] * sc[18]; - - // reaction 79: CH2O + CH3 <=> CH4 + HCO - qf[96] = sc[11] * sc[14]; - qr[96] = sc[12] * sc[13]; - - // reaction 80: CH2 + CH3 <=> C2H4 + H - qf[97] = sc[9] * sc[11]; - qr[97] = sc[0] * sc[23]; - - // reaction 82: 2 CH3 <=> C2H5 + H - qf[98] = (sc[11] * sc[11]); - qr[98] = sc[0] * sc[24]; - - // reaction 83: CH3 + HCCO <=> C2H4 + CO - qf[99] = sc[11] * sc[26]; - qr[99] = sc[18] * sc[23]; - - // reaction 84: CH3O + H <=> CH2O + H2 - qf[100] = sc[0] * sc[15]; - qr[100] = sc[4] * sc[14]; - - // reaction 85: CH3O + H <=> CH3 + OH - qf[101] = sc[0] * sc[15]; - qr[101] = sc[2] * sc[11]; - - // reaction 86: CH3O + H <=> CH2* + H2O - qf[102] = sc[0] * sc[15]; - qr[102] = sc[5] * sc[10]; - - // reaction 87: CH3O + OH <=> CH2O + H2O - qf[103] = sc[2] * sc[15]; - qr[103] = sc[5] * sc[14]; - - // reaction 88: CH3O + O2 <=> CH2O + HO2 - qf[104] = sc[7] * sc[15]; - qr[104] = sc[3] * sc[14]; - - // reaction 89: CH2OH + H <=> CH2O + H2 - qf[105] = sc[0] * sc[16]; - qr[105] = sc[4] * sc[14]; - - // reaction 90: CH2OH + H <=> CH3 + OH - qf[106] = sc[0] * sc[16]; - qr[106] = sc[2] * sc[11]; - - // reaction 91: CH2OH + H <=> CH2* + H2O - qf[107] = sc[0] * sc[16]; - qr[107] = sc[5] * sc[10]; - - // reaction 92: CH2OH + O2 <=> CH2O + HO2 - qf[108] = sc[7] * sc[16]; - qr[108] = sc[3] * sc[14]; - - // reaction 93: CH4 + H <=> CH3 + H2 - qf[109] = sc[0] * sc[12]; - qr[109] = sc[4] * sc[11]; - - // reaction 94: CH4 + O <=> CH3 + OH - qf[110] = sc[1] * sc[12]; - qr[110] = sc[2] * sc[11]; - - // reaction 95: CH4 + OH <=> CH3 + H2O - qf[111] = sc[2] * sc[12]; - qr[111] = sc[5] * sc[11]; - - // reaction 96: CH + CH4 <=> C2H4 + H - qf[112] = sc[8] * sc[12]; - qr[112] = sc[0] * sc[23]; - - // reaction 97: CH2 + CH4 <=> 2 CH3 - qf[113] = sc[9] * sc[12]; - qr[113] = (sc[11] * sc[11]); - - // reaction 98: CH2* + CH4 <=> 2 CH3 - qf[114] = sc[10] * sc[12]; - qr[114] = (sc[11] * sc[11]); - - // reaction 99: CH3OH + H <=> CH2OH + H2 - qf[115] = sc[0] * sc[17]; - qr[115] = sc[4] * sc[16]; - - // reaction 100: CH3OH + H <=> CH3O + H2 - qf[116] = sc[0] * sc[17]; - qr[116] = sc[4] * sc[15]; - - // reaction 101: CH3OH + O <=> CH2OH + OH - qf[117] = sc[1] * sc[17]; - qr[117] = sc[2] * sc[16]; - - // reaction 102: CH3OH + OH <=> CH2OH + H2O - qf[118] = sc[2] * sc[17]; - qr[118] = sc[5] * sc[16]; - - // reaction 103: CH3OH + OH <=> CH3O + H2O - qf[119] = sc[2] * sc[17]; - qr[119] = sc[5] * sc[15]; - - // reaction 104: C2H + O <=> CH + CO - qf[120] = sc[1] * sc[20]; - qr[120] = sc[8] * sc[18]; - - // reaction 105: C2H + OH <=> H + HCCO - qf[121] = sc[2] * sc[20]; - qr[121] = sc[0] * sc[26]; - - // reaction 106: C2H + O2 <=> CO + HCO - qf[122] = sc[7] * sc[20]; - qr[122] = sc[13] * sc[18]; - - // reaction 107: C2H + H2 <=> C2H2 + H - qf[123] = sc[4] * sc[20]; - qr[123] = sc[0] * sc[21]; - - // reaction 108: H + HCCO <=> CH2* + CO - qf[124] = sc[0] * sc[26]; - qr[124] = sc[10] * sc[18]; - - // reaction 109: HCCO + O <=> 2 CO + H - qf[125] = sc[1] * sc[26]; - qr[125] = sc[0] * (sc[18] * sc[18]); - - // reaction 110: HCCO + O2 <=> 2 CO + OH - qf[126] = sc[7] * sc[26]; - qr[126] = sc[2] * (sc[18] * sc[18]); - - // reaction 112: C2H2 + O <=> C2H + OH - qf[127] = sc[1] * sc[21]; - qr[127] = sc[2] * sc[20]; - - // reaction 113: C2H2 + O <=> CH2 + CO - qf[128] = sc[1] * sc[21]; - qr[128] = sc[9] * sc[18]; - - // reaction 114: C2H2 + O <=> H + HCCO - qf[129] = sc[1] * sc[21]; - qr[129] = sc[0] * sc[26]; - - // reaction 115: C2H2 + OH <=> CH2CO + H - qf[130] = sc[2] * sc[21]; - qr[130] = sc[0] * sc[27]; - - // reaction 116: C2H2 + OH <=> CH2CO + H - qf[131] = sc[2] * sc[21]; - qr[131] = sc[0] * sc[27]; - - // reaction 117: C2H2 + OH <=> C2H + H2O - qf[132] = sc[2] * sc[21]; - qr[132] = sc[5] * sc[20]; - - // reaction 118: C2H2 + HCO <=> C2H3 + CO - qf[133] = sc[13] * sc[21]; - qr[133] = sc[18] * sc[22]; - - // reaction 119: C2H2 + CH2 <=> C3H3 + H - qf[134] = sc[9] * sc[21]; - qr[134] = sc[0] * sc[31]; - - // reaction 120: C2H2 + CH2* <=> C3H3 + H - qf[135] = sc[10] * sc[21]; - qr[135] = sc[0] * sc[31]; - - // reaction 121: C2H + C2H2 <=> C4H2 + H - qf[136] = sc[20] * sc[21]; - qr[136] = sc[0] * sc[40]; - - // reaction 122: C2H2 + CH3 <=> H + pC3H4 - qf[137] = sc[11] * sc[21]; - qr[137] = sc[0] * sc[32]; - - // reaction 123: C2H2 + CH3 <=> H + aC3H4 - qf[138] = sc[11] * sc[21]; - qr[138] = sc[0] * sc[33]; - - // reaction 125: CH2CO + H <=> H2 + HCCO - qf[139] = sc[0] * sc[27]; - qr[139] = sc[4] * sc[26]; - - // reaction 126: CH2CO + H <=> CH3 + CO - qf[140] = sc[0] * sc[27]; - qr[140] = sc[11] * sc[18]; - - // reaction 127: CH2CO + OH <=> H2O + HCCO - qf[141] = sc[2] * sc[27]; - qr[141] = sc[5] * sc[26]; - - // reaction 129: C2H3 + H <=> C2H2 + H2 - qf[142] = sc[0] * sc[22]; - qr[142] = sc[4] * sc[21]; - - // reaction 130: C2H3 + O <=> CH2CO + H - qf[143] = sc[1] * sc[22]; - qr[143] = sc[0] * sc[27]; - - // reaction 131: C2H3 + O <=> CH3 + CO - qf[144] = sc[1] * sc[22]; - qr[144] = sc[11] * sc[18]; - - // reaction 132: C2H3 + OH <=> C2H2 + H2O - qf[145] = sc[2] * sc[22]; - qr[145] = sc[5] * sc[21]; - - // reaction 133: C2H3 + O2 <=> C2H2 + HO2 - qf[146] = sc[7] * sc[22]; - qr[146] = sc[3] * sc[21]; - - // reaction 134: C2H3 + O2 <=> CH2CHO + O - qf[147] = sc[7] * sc[22]; - qr[147] = sc[1] * sc[29]; - - // reaction 135: C2H3 + O2 <=> CH2O + HCO - qf[148] = sc[7] * sc[22]; - qr[148] = sc[13] * sc[14]; - - // reaction 136: C2H3 + HO2 <=> CH2CHO + OH - qf[149] = sc[3] * sc[22]; - qr[149] = sc[2] * sc[29]; - - // reaction 137: C2H3 + HCO <=> C2H4 + CO - qf[150] = sc[13] * sc[22]; - qr[150] = sc[18] * sc[23]; - - // reaction 138: C2H3 + HCO <=> C2H3CHO - qf[151] = sc[13] * sc[22]; - qr[151] = sc[39]; - - // reaction 140: C2H3 + CH3 <=> H + aC3H5 - qf[152] = sc[11] * sc[22]; - qr[152] = sc[0] * sc[34]; - - // reaction 141: CH2CHO <=> CH3 + CO - qf[153] = sc[29]; - qr[153] = sc[11] * sc[18]; - - // reaction 142: CH2CHO + H <=> CH3CO + H - qf[154] = sc[0] * sc[29]; - qr[154] = sc[0] * sc[28]; - - // reaction 143: CH2CHO + H <=> CH3 + HCO - qf[155] = sc[0] * sc[29]; - qr[155] = sc[11] * sc[13]; - - // reaction 144: CH2CHO + H <=> CH2CO + H2 - qf[156] = sc[0] * sc[29]; - qr[156] = sc[4] * sc[27]; - - // reaction 145: CH2CHO + OH <=> CH2CO + H2O - qf[157] = sc[2] * sc[29]; - qr[157] = sc[5] * sc[27]; - - // reaction 146: CH2CHO + O2 <=> CH2CO + HO2 - qf[158] = sc[7] * sc[29]; - qr[158] = sc[3] * sc[27]; - - // reaction 147: CH2CHO + O2 <=> CH2O + CO + OH - qf[159] = sc[7] * sc[29]; - qr[159] = sc[2] * sc[14] * sc[18]; - - // reaction 149: CH3CO + H <=> CH3 + HCO - qf[160] = sc[0] * sc[28]; - qr[160] = sc[11] * sc[13]; - - // reaction 150: CH3CO + HO2 <=> CH3 + CO2 + OH - qf[161] = sc[3] * sc[28]; - qr[161] = sc[2] * sc[11] * sc[19]; - - // reaction 152: CH3CHO + H <=> CH3CO + H2 - qf[162] = sc[0] * sc[30]; - qr[162] = sc[4] * sc[28]; - - // reaction 153: CH3CHO + OH <=> CH3CO + H2O - qf[163] = sc[2] * sc[30]; - qr[163] = sc[5] * sc[28]; - - // reaction 154: CH3 + CH3CHO <=> CH3CO + CH4 - qf[164] = sc[11] * sc[30]; - qr[164] = sc[12] * sc[28]; - - // reaction 155: CH3CHO + O2 <=> CH3CO + HO2 - qf[165] = sc[7] * sc[30]; - qr[165] = sc[3] * sc[28]; - - // reaction 158: C2H4 + H <=> C2H3 + H2 - qf[166] = sc[0] * sc[23]; - qr[166] = sc[4] * sc[22]; - - // reaction 159: C2H4 + O <=> C2H3 + OH - qf[167] = sc[1] * sc[23]; - qr[167] = sc[2] * sc[22]; - - // reaction 160: C2H4 + O <=> CH3 + HCO - qf[168] = sc[1] * sc[23]; - qr[168] = sc[11] * sc[13]; - - // reaction 161: C2H4 + O <=> CH2 + CH2O - qf[169] = sc[1] * sc[23]; - qr[169] = sc[9] * sc[14]; - - // reaction 162: C2H4 + OH <=> C2H3 + H2O - qf[170] = sc[2] * sc[23]; - qr[170] = sc[5] * sc[22]; - - // reaction 163: C2H4 + HCO <=> C2H5 + CO - qf[171] = sc[13] * sc[23]; - qr[171] = sc[18] * sc[24]; - - // reaction 164: C2H4 + CH <=> H + aC3H4 - qf[172] = sc[8] * sc[23]; - qr[172] = sc[0] * sc[33]; - - // reaction 165: C2H4 + CH <=> H + pC3H4 - qf[173] = sc[8] * sc[23]; - qr[173] = sc[0] * sc[32]; - - // reaction 166: C2H4 + CH2 <=> H + aC3H5 - qf[174] = sc[9] * sc[23]; - qr[174] = sc[0] * sc[34]; - - // reaction 167: C2H4 + CH2* <=> H + aC3H5 - qf[175] = sc[10] * sc[23]; - qr[175] = sc[0] * sc[34]; - - // reaction 168: C2H4 + CH3 <=> C2H3 + CH4 - qf[176] = sc[11] * sc[23]; - qr[176] = sc[12] * sc[22]; - - // reaction 169: C2H4 + CH3 <=> nC3H7 - qf[177] = sc[11] * sc[23]; - qr[177] = sc[37]; - - // reaction 170: C2H3 + C2H4 <=> C4H7 - qf[178] = sc[22] * sc[23]; - qr[178] = sc[48]; - - // reaction 172: C2H5 + H <=> C2H4 + H2 - qf[179] = sc[0] * sc[24]; - qr[179] = sc[4] * sc[23]; - - // reaction 173: C2H5 + O <=> CH2O + CH3 - qf[180] = sc[1] * sc[24]; - qr[180] = sc[11] * sc[14]; - - // reaction 174: C2H5 + O <=> CH3CHO + H - qf[181] = sc[1] * sc[24]; - qr[181] = sc[0] * sc[30]; - - // reaction 175: C2H5 + O2 <=> C2H4 + HO2 - qf[182] = sc[7] * sc[24]; - qr[182] = sc[3] * sc[23]; - - // reaction 176: C2H5 + HO2 <=> C2H6 + O2 - qf[183] = sc[3] * sc[24]; - qr[183] = sc[7] * sc[25]; - - // reaction 177: C2H5 + HO2 <=> C2H4 + H2O2 - qf[184] = sc[3] * sc[24]; - qr[184] = sc[6] * sc[23]; - - // reaction 178: C2H5 + HO2 <=> CH2O + CH3 + OH - qf[185] = sc[3] * sc[24]; - qr[185] = sc[2] * sc[11] * sc[14]; - - // reaction 180: C2H3 + C2H5 <=> CH3 + aC3H5 - qf[186] = sc[22] * sc[24]; - qr[186] = sc[11] * sc[34]; - - // reaction 181: C2H6 + H <=> C2H5 + H2 - qf[187] = sc[0] * sc[25]; - qr[187] = sc[4] * sc[24]; - - // reaction 182: C2H6 + O <=> C2H5 + OH - qf[188] = sc[1] * sc[25]; - qr[188] = sc[2] * sc[24]; - - // reaction 183: C2H6 + OH <=> C2H5 + H2O - qf[189] = sc[2] * sc[25]; - qr[189] = sc[5] * sc[24]; - - // reaction 184: C2H6 + CH2* <=> C2H5 + CH3 - qf[190] = sc[10] * sc[25]; - qr[190] = sc[11] * sc[24]; - - // reaction 185: C2H6 + CH3 <=> C2H5 + CH4 - qf[191] = sc[11] * sc[25]; - qr[191] = sc[12] * sc[24]; - - // reaction 186: C3H3 + H <=> pC3H4 - qf[192] = sc[0] * sc[31]; - qr[192] = sc[32]; - - // reaction 187: C3H3 + O <=> C2H + CH2O - qf[193] = sc[1] * sc[31]; - qr[193] = sc[14] * sc[20]; - - // reaction 188: C3H3 + O2 <=> CH2CO + HCO - qf[194] = sc[7] * sc[31]; - qr[194] = sc[13] * sc[27]; - - // reaction 189: C3H3 + HO2 <=> O2 + pC3H4 - qf[195] = sc[3] * sc[31]; - qr[195] = sc[7] * sc[32]; - - // reaction 190: H + aC3H4 <=> CH3CCH2 - qf[196] = sc[0] * sc[33]; - qr[196] = sc[35]; - - // reaction 191: H + aC3H4 <=> aC3H5 - qf[197] = sc[0] * sc[33]; - qr[197] = sc[34]; - - // reaction 192: O + aC3H4 <=> C2H4 + CO - qf[198] = sc[1] * sc[33]; - qr[198] = sc[18] * sc[23]; - - // reaction 193: OH + aC3H4 <=> C3H3 + H2O - qf[199] = sc[2] * sc[33]; - qr[199] = sc[5] * sc[31]; - - // reaction 194: pC3H4 <=> aC3H4 - qf[200] = sc[32]; - qr[200] = sc[33]; - - // reaction 195: H + pC3H4 <=> H + aC3H4 - qf[201] = sc[0] * sc[32]; - qr[201] = sc[0] * sc[33]; - - // reaction 196: H + pC3H4 <=> CH3CCH2 - qf[202] = sc[0] * sc[32]; - qr[202] = sc[35]; - - // reaction 197: O + pC3H4 <=> C2H4 + CO - qf[203] = sc[1] * sc[32]; - qr[203] = sc[18] * sc[23]; - - // reaction 198: OH + pC3H4 <=> C3H3 + H2O - qf[204] = sc[2] * sc[32]; - qr[204] = sc[5] * sc[31]; - - // reaction 200: H + aC3H5 <=> H2 + aC3H4 - qf[205] = sc[0] * sc[34]; - qr[205] = sc[4] * sc[33]; - - // reaction 201: O + aC3H5 <=> C2H3CHO + H - qf[206] = sc[1] * sc[34]; - qr[206] = sc[0] * sc[39]; - - // reaction 202: OH + aC3H5 <=> C2H3CHO + 2 H - qf[207] = sc[2] * sc[34]; - qr[207] = (sc[0] * sc[0]) * sc[39]; - - // reaction 203: OH + aC3H5 <=> H2O + aC3H4 - qf[208] = sc[2] * sc[34]; - qr[208] = sc[5] * sc[33]; - - // reaction 204: HO2 + aC3H5 <=> C3H6 + O2 - qf[209] = sc[3] * sc[34]; - qr[209] = sc[7] * sc[36]; - - // reaction 205: HO2 + aC3H5 <=> C2H3 + CH2O + OH - qf[210] = sc[3] * sc[34]; - qr[210] = sc[2] * sc[14] * sc[22]; - - // reaction 206: HCO + aC3H5 <=> C3H6 + CO - qf[211] = sc[13] * sc[34]; - qr[211] = sc[18] * sc[36]; - - // reaction 208: CH3 + aC3H5 <=> CH4 + aC3H4 - qf[212] = sc[11] * sc[34]; - qr[212] = sc[12] * sc[33]; - - // reaction 209: CH3CCH2 + O2 <=> CH2O + CH3CO - qf[213] = sc[7] * sc[35]; - qr[213] = sc[14] * sc[28]; - - // reaction 210: CH3CCH2 + HO2 <=> CH2CO + CH3 + OH - qf[214] = sc[3] * sc[35]; - qr[214] = sc[2] * sc[11] * sc[27]; - - // reaction 213: C3H6 + H <=> C2H4 + CH3 - qf[215] = sc[0] * sc[36]; - qr[215] = sc[11] * sc[23]; - - // reaction 214: C3H6 + H <=> H2 + aC3H5 - qf[216] = sc[0] * sc[36]; - qr[216] = sc[4] * sc[34]; - - // reaction 215: C3H6 + H <=> CH3CCH2 + H2 - qf[217] = sc[0] * sc[36]; - qr[217] = sc[4] * sc[35]; - - // reaction 216: C3H6 + O <=> CH2CO + CH3 + H - qf[218] = sc[1] * sc[36]; - qr[218] = sc[0] * sc[11] * sc[27]; - - // reaction 217: C3H6 + O <=> C2H3CHO + 2 H - qf[219] = sc[1] * sc[36]; - qr[219] = (sc[0] * sc[0]) * sc[39]; - - // reaction 218: C3H6 + O <=> C2H5 + HCO - qf[220] = sc[1] * sc[36]; - qr[220] = sc[13] * sc[24]; - - // reaction 219: C3H6 + O <=> OH + aC3H5 - qf[221] = sc[1] * sc[36]; - qr[221] = sc[2] * sc[34]; - - // reaction 220: C3H6 + O <=> CH3CCH2 + OH - qf[222] = sc[1] * sc[36]; - qr[222] = sc[2] * sc[35]; - - // reaction 221: C3H6 + OH <=> H2O + aC3H5 - qf[223] = sc[2] * sc[36]; - qr[223] = sc[5] * sc[34]; - - // reaction 222: C3H6 + OH <=> CH3CCH2 + H2O - qf[224] = sc[2] * sc[36]; - qr[224] = sc[5] * sc[35]; - - // reaction 223: C3H6 + CH3 <=> CH4 + aC3H5 - qf[225] = sc[11] * sc[36]; - qr[225] = sc[12] * sc[34]; - - // reaction 224: C2H3CHO + O <=> C2H3 + CO + OH - qf[226] = sc[1] * sc[39]; - qr[226] = sc[2] * sc[18] * sc[22]; - - // reaction 225: C2H3CHO + O <=> CH2CO + CH2O - qf[227] = sc[1] * sc[39]; - qr[227] = sc[14] * sc[27]; - - // reaction 226: H + iC3H7 <=> C2H5 + CH3 - qf[228] = sc[0] * sc[38]; - qr[228] = sc[11] * sc[24]; - - // reaction 227: O + iC3H7 <=> CH3 + CH3CHO - qf[229] = sc[1] * sc[38]; - qr[229] = sc[11] * sc[30]; - - // reaction 228: OH + iC3H7 <=> C3H6 + H2O - qf[230] = sc[2] * sc[38]; - qr[230] = sc[5] * sc[36]; - - // reaction 229: O2 + iC3H7 <=> C3H6 + HO2 - qf[231] = sc[7] * sc[38]; - qr[231] = sc[3] * sc[36]; - - // reaction 230: HO2 + iC3H7 <=> CH3 + CH3CHO + OH - qf[232] = sc[3] * sc[38]; - qr[232] = sc[2] * sc[11] * sc[30]; - - // reaction 231: CH3 + iC3H7 <=> C3H6 + CH4 - qf[233] = sc[11] * sc[38]; - qr[233] = sc[12] * sc[36]; - - // reaction 232: H + nC3H7 <=> C2H5 + CH3 - qf[234] = sc[0] * sc[37]; - qr[234] = sc[11] * sc[24]; - - // reaction 233: OH + nC3H7 <=> C3H6 + H2O - qf[235] = sc[2] * sc[37]; - qr[235] = sc[5] * sc[36]; - - // reaction 234: O2 + nC3H7 <=> C3H6 + HO2 - qf[236] = sc[7] * sc[37]; - qr[236] = sc[3] * sc[36]; - - // reaction 235: HO2 + nC3H7 <=> C2H5 + CH2O + OH - qf[237] = sc[3] * sc[37]; - qr[237] = sc[2] * sc[14] * sc[24]; - - // reaction 236: CH3 + nC3H7 <=> C3H6 + CH4 - qf[238] = sc[11] * sc[37]; - qr[238] = sc[12] * sc[36]; - - // reaction 237: C4H2 + H <=> iC4H3 - qf[239] = sc[0] * sc[40]; - qr[239] = sc[41]; - - // reaction 238: H + iC4H3 <=> C4H2 + H2 - qf[240] = sc[0] * sc[41]; - qr[240] = sc[4] * sc[40]; - - // reaction 239: C4H4 + OH <=> H2O + iC4H3 - qf[241] = sc[2] * sc[42]; - qr[241] = sc[5] * sc[41]; - - // reaction 240: C4H5-2 <=> iC4H5 - qf[242] = sc[44]; - qr[242] = sc[43]; - - // reaction 241: C4H6 + H <=> C2H3 + C2H4 - qf[243] = sc[0] * sc[45]; - qr[243] = sc[22] * sc[23]; - - // reaction 242: C4H6 + OH <=> H2O + iC4H5 - qf[244] = sc[2] * sc[45]; - qr[244] = sc[5] * sc[43]; - - // reaction 243: C4H612 <=> H + iC4H5 - qf[245] = sc[46]; - qr[245] = sc[0] * sc[43]; - - // reaction 244: C4H6-2 <=> C4H5-2 + H - qf[246] = sc[47]; - qr[246] = sc[0] * sc[44]; - - // reaction 245: C4H7 <=> C4H6 + H - qf[247] = sc[48]; - qr[247] = sc[0] * sc[45]; - - // reaction 246: C4H7 + O2 <=> C4H6 + HO2 - qf[248] = sc[7] * sc[48]; - qr[248] = sc[3] * sc[45]; - - // reaction 247: C4H7 + HO2 <=> CH2O + OH + aC3H5 - qf[249] = sc[3] * sc[48]; - qr[249] = sc[2] * sc[14] * sc[34]; - - // reaction 248: C4H81 + H <=> C2H4 + C2H5 - qf[250] = sc[0] * sc[49]; - qr[250] = sc[23] * sc[24]; - - // reaction 249: C4H81 + H <=> C3H6 + CH3 - qf[251] = sc[0] * sc[49]; - qr[251] = sc[11] * sc[36]; - - // reaction 250: C4H81 + H <=> C4H7 + H2 - qf[252] = sc[0] * sc[49]; - qr[252] = sc[4] * sc[48]; - - // reaction 251: C4H81 + O <=> HCO + nC3H7 - qf[253] = sc[1] * sc[49]; - qr[253] = sc[13] * sc[37]; - - // reaction 252: C2H4 + C2H5 <=> pC4H9 - qf[254] = sc[23] * sc[24]; - qr[254] = sc[50]; - - // reaction 253: OH + pC4H9 <=> C4H81 + H2O - qf[255] = sc[2] * sc[50]; - qr[255] = sc[5] * sc[49]; - - // reaction 254: O2 + pC4H9 <=> C4H81 + HO2 - qf[256] = sc[7] * sc[50]; - qr[256] = sc[3] * sc[49]; - - // reaction 255: HO2 + pC4H9 <=> CH2O + OH + nC3H7 - qf[257] = sc[3] * sc[50]; - qr[257] = sc[2] * sc[14] * sc[37]; - - // reaction 256: CH3 + pC4H9 <=> C4H81 + CH4 - qf[258] = sc[11] * sc[50]; - qr[258] = sc[12] * sc[49]; - - // reaction 257: NC12H26 => 3 C2H4 + 2 nC3H7 - qf[259] = sc[51]; - qr[259] = 0.0; - - // reaction 258: NC12H26 => 2 C2H4 + 2 pC4H9 - qf[260] = sc[51]; - qr[260] = 0.0; - - // reaction 259: H + NC12H26 => 4 C2H4 + H2 + pC4H9 - qf[261] = sc[0] * sc[51]; - qr[261] = 0.0; - - // reaction 260: H + NC12H26 => 2 C2H4 + C4H81 + H2 + pC4H9 - qf[262] = sc[0] * sc[51]; - qr[262] = 0.0; - - // reaction 261: H + NC12H26 => C3H6 + C6H12 + H2 + nC3H7 - qf[263] = sc[0] * sc[51]; - qr[263] = 0.0; - - // reaction 262: H + NC12H26 => 2 C2H4 + C5H10 + H2 + nC3H7 - qf[264] = sc[0] * sc[51]; - qr[264] = 0.0; - - // reaction 263: H + NC12H26 => C2H4 + C6H12 + H2 + pC4H9 - qf[265] = sc[0] * sc[51]; - qr[265] = 0.0; - - // reaction 264: CH3 + NC12H26 => 4 C2H4 + CH4 + pC4H9 - qf[266] = sc[11] * sc[51]; - qr[266] = 0.0; - - // reaction 265: CH3 + NC12H26 => 2 C2H4 + C4H81 + CH4 + pC4H9 - qf[267] = sc[11] * sc[51]; - qr[267] = 0.0; - - // reaction 266: CH3 + NC12H26 => C3H6 + C6H12 + CH4 + nC3H7 - qf[268] = sc[11] * sc[51]; - qr[268] = 0.0; - - // reaction 267: CH3 + NC12H26 => 2 C2H4 + C5H10 + CH4 + nC3H7 - qf[269] = sc[11] * sc[51]; - qr[269] = 0.0; - - // reaction 268: CH3 + NC12H26 => C2H4 + C6H12 + CH4 + pC4H9 - qf[270] = sc[11] * sc[51]; - qr[270] = 0.0; - - // reaction 269: NC12H26 + O => 4 C2H4 + OH + pC4H9 - qf[271] = sc[1] * sc[51]; - qr[271] = 0.0; - - // reaction 270: NC12H26 + O => 2 C2H4 + C4H81 + OH + pC4H9 - qf[272] = sc[1] * sc[51]; - qr[272] = 0.0; - - // reaction 271: NC12H26 + O => C3H6 + C6H12 + OH + nC3H7 - qf[273] = sc[1] * sc[51]; - qr[273] = 0.0; - - // reaction 272: NC12H26 + O => 2 C2H4 + C5H10 + OH + nC3H7 - qf[274] = sc[1] * sc[51]; - qr[274] = 0.0; - - // reaction 273: NC12H26 + O => C2H4 + C6H12 + OH + pC4H9 - qf[275] = sc[1] * sc[51]; - qr[275] = 0.0; - - // reaction 274: NC12H26 + OH => 4 C2H4 + H2O + pC4H9 - qf[276] = sc[2] * sc[51]; - qr[276] = 0.0; - - // reaction 275: NC12H26 + OH => 2 C2H4 + C4H81 + H2O + pC4H9 - qf[277] = sc[2] * sc[51]; - qr[277] = 0.0; - - // reaction 276: NC12H26 + OH => C3H6 + C6H12 + H2O + nC3H7 - qf[278] = sc[2] * sc[51]; - qr[278] = 0.0; - - // reaction 277: NC12H26 + OH => 2 C2H4 + C5H10 + H2O + nC3H7 - qf[279] = sc[2] * sc[51]; - qr[279] = 0.0; - - // reaction 278: NC12H26 + OH => C2H4 + C6H12 + H2O + pC4H9 - qf[280] = sc[2] * sc[51]; - qr[280] = 0.0; - - // reaction 280: C6H12 + H <=> C2H4 + pC4H9 - qf[281] = sc[0] * sc[52]; - qr[281] = sc[23] * sc[50]; - - // reaction 281: C6H12 + H <=> C6H11 + H2 - qf[282] = sc[0] * sc[52]; - qr[282] = sc[4] * sc[53]; - - // reaction 283: C5H10 + H <=> C2H4 + nC3H7 - qf[283] = sc[0] * sc[54]; - qr[283] = sc[23] * sc[37]; - - // reaction 284: C5H10 + H <=> C2H4 + H2 + aC3H5 - qf[284] = sc[0] * sc[54]; - qr[284] = sc[4] * sc[23] * sc[34]; - - // reaction 285: C6H11 + H <=> C2H4 + CH3 + aC3H5 - qf[285] = sc[0] * sc[53]; - qr[285] = sc[11] * sc[23] * sc[34]; - - // reaction 286: C6H11 + HO2 => C2H4 + CH2O + OH + aC3H5 - qf[286] = sc[3] * sc[53]; - qr[286] = 0.0; - - // reaction 287: C6H12 + O <=> C2H4 + HCO + nC3H7 - qf[287] = sc[1] * sc[52]; - qr[287] = sc[13] * sc[23] * sc[37]; - - // reaction 288: C5H10 + O <=> HCO + pC4H9 - qf[288] = sc[1] * sc[54]; - qr[288] = sc[13] * sc[50]; - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 56; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[56]; - gibbs(g_RT, T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - amrex::Real refC = 101325 / 8.31446 * invT; - amrex::Real refCinv = 1 / refC; - - // Evaluate the kfs - amrex::Real k_f, Corr; - amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; - - // reaction 0: H + O2 <=> O + OH - k_f = 26440000000 * exp((-0.671) * logT - (8575.31520197823) * invT); - qf[33] *= k_f; - qr[33] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[2] + g_RT[7])); - // reaction 1: H2 + O <=> H + OH - k_f = 0.04589 * exp((2.7) * logT - (3150.13632793755) * invT); - qf[34] *= k_f; - qr[34] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[2] + g_RT[4])); - // reaction 2: H2 + OH <=> H + H2O - k_f = 173.4 * exp((1.51) * logT - (1726.03316371019) * invT); - qf[35] *= k_f; - qr[35] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[4] - g_RT[5])); - // reaction 3: 2 OH <=> H2O + O - k_f = 0.03973 * exp((2.4) * logT - (-1061.78716484796) * invT); - qf[36] *= k_f; - qr[36] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[2] - g_RT[5])); - // reaction 4: 2 H + M <=> H2 + M - k_f = 1780000 * exp((-1) * logT); - Corr = mixture + (-1) * sc[4] + (-1) * sc[5] + (-1) * sc[19]; - qf[26] *= Corr * k_f; - qr[26] *= Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC); - // reaction 5: 2 H + H2O <=> H2 + H2O - k_f = 56240000 * exp((-1.25) * logT); - qf[27] *= k_f; - qr[27] *= k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC); - // reaction 6: H + OH + M <=> H2O + M - k_f = 44000000000 * exp((-2) * logT); - Corr = mixture + sc[4] + (5.3) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; - qf[28] *= Corr * k_f; - qr[28] *= Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[5])) * (refC); - // reaction 7: H + O + M <=> OH + M - k_f = 9428000 * exp((-1) * logT); - Corr = mixture + sc[4] + (11) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; - qf[29] *= Corr * k_f; - qr[29] *= Corr * k_f * exp(-(g_RT[0] + g_RT[1] - g_RT[2])) * (refC); - // reaction 8: 2 O + M <=> O2 + M - k_f = 120000 * exp((-1) * logT); - Corr = - mixture + (1.4) * sc[4] + (14.4) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; - qf[30] *= Corr * k_f; - qr[30] *= Corr * k_f * exp(-(2.000000 * g_RT[1] - g_RT[7])) * (refC); - // reaction 9: H + O2 (+M) <=> HO2 (+M) - k_f = 5116000 * exp((0.44) * logT); - Corr = mixture + (10.89) * sc[5] + (-0.15) * sc[7] + - (0.0900000000000001) * sc[18] + (1.18) * sc[19]; - redP = Corr / k_f * 63280000 * exp(-1.4 * logT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10((0.5) * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + 0.0); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[0] *= Corr * k_f; - qr[0] *= Corr * k_f * exp(-(g_RT[0] - g_RT[3] + g_RT[7])) * (refC); - // reaction 10: H2 + O2 <=> H + HO2 - k_f = 0.5916 * exp((2.433) * logT - (26923.0980538841) * invT); - qf[37] *= k_f; - qr[37] *= k_f * exp(-(-g_RT[0] - g_RT[3] + g_RT[4] + g_RT[7])); - // reaction 11: 2 OH (+M) <=> H2O2 (+M) - k_f = 111000000 * exp((-0.37) * logT); - Corr = mixture + sc[4] + (5) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; - redP = Corr / k_f * 201000 * exp(-0.584 * logT - (-1153.87581469022) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2654) * exp(-T * 0.0106382978723404) + - 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[1] *= Corr * k_f; - qr[1] *= Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC); - // reaction 12: H + HO2 <=> H2O + O - k_f = 3970000 * exp(-(337.658382754967) * invT); - qf[38] *= k_f; - qr[38] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[3] - g_RT[5])); - // reaction 13: H + HO2 <=> 2 OH - k_f = 74850000 * exp(-(148.448916412392) * invT); - qf[39] *= k_f; - qr[39] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[2] + g_RT[3])); - // reaction 14: HO2 + O <=> O2 + OH - k_f = 40000000; - qf[40] *= k_f; - qr[40] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[7])); - // reaction 15: HO2 + OH <=> H2O + O2 - k_f = 23750000 * exp(-(-251.60833290236) * invT); - qf[41] *= k_f; - qr[41] *= k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[5] - g_RT[7])); - // reaction 16: HO2 + OH <=> H2O + O2 - k_f = 10000000000 * exp(-(8720.74481839579) * invT); - qf[42] *= k_f; - qr[42] *= k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[5] - g_RT[7])); - // reaction 17: 2 HO2 <=> H2O2 + O2 - k_f = 130000 * exp(-(-820.243165261693) * invT); - qf[43] *= k_f; - qr[43] *= k_f * exp(-(2.000000 * g_RT[3] - g_RT[6] - g_RT[7])); - // reaction 18: 2 HO2 <=> H2O2 + O2 - k_f = 365800000 * exp(-(6038.59998965664) * invT); - qf[44] *= k_f; - qr[44] *= k_f * exp(-(2.000000 * g_RT[3] - g_RT[6] - g_RT[7])); - // reaction 19: H + H2O2 <=> H2 + HO2 - k_f = 6.05 * exp((2) * logT - (2616.72666218454) * invT); - qf[45] *= k_f; - qr[45] *= k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[4] + g_RT[6])); - // reaction 20: H + H2O2 <=> H2O + OH - k_f = 24100000 * exp(-(1997.77016324474) * invT); - qf[46] *= k_f; - qr[46] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[5] + g_RT[6])); - // reaction 21: H2O2 + O <=> HO2 + OH - k_f = 9.63 * exp((2) * logT - (1997.77016324474) * invT); - qf[47] *= k_f; - qr[47] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[3] + g_RT[6])); - // reaction 22: H2O2 + OH <=> H2O + HO2 - k_f = 2000000 * exp(-(214.873516298615) * invT); - qf[48] *= k_f; - qr[48] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[5] + g_RT[6])); - // reaction 23: H2O2 + OH <=> H2O + HO2 - k_f = 2.67e+35 * exp((-7) * logT - (18920.9466342575) * invT); - qf[49] *= k_f; - qr[49] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[5] + g_RT[6])); - // reaction 24: CO + O (+M) <=> CO2 (+M) - k_f = 13620 * exp(-(1199.66853127845) * invT); - Corr = mixture + sc[4] + (11) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; - redP = - Corr / k_f * 1173000000000 * exp(-2.79 * logT - (2108.98104638758) * invT); - Corr = redP / (1. + redP); - qf[25] *= Corr * k_f; - qr[25] *= Corr * k_f * exp(-(g_RT[1] + g_RT[18] - g_RT[19])) * (refC); - // reaction 25: CO + OH <=> CO2 + H - k_f = 800000 * exp((0.14) * logT - (3699.6489269963) * invT); - qf[50] *= k_f; - qr[50] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[18] - g_RT[19])); - // reaction 26: CO + OH <=> CO2 + H - k_f = 87840 * exp((0.03) * logT - (-8.05146665287551) * invT); - qf[51] *= k_f; - qr[51] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[18] - g_RT[19])); - // reaction 27: CO + HO2 <=> CO2 + OH - k_f = 30100000 * exp(-(11573.9833135086) * invT); - qf[52] *= k_f; - qr[52] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[18] - g_RT[19])); - // reaction 28: H + HCO <=> CO + H2 - k_f = 120000000; - qf[53] *= k_f; - qr[53] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[13] - g_RT[18])); - // reaction 29: HCO + O <=> CO + OH - k_f = 30000000; - qf[54] *= k_f; - qr[54] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[13] - g_RT[18])); - // reaction 30: HCO + O <=> CO2 + H - k_f = 30000000; - qf[55] *= k_f; - qr[55] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[13] - g_RT[19])); - // reaction 31: HCO + OH <=> CO + H2O - k_f = 30200000; - qf[56] *= k_f; - qr[56] *= k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[13] - g_RT[18])); - // reaction 32: HCO + M <=> CO + H + M - k_f = 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); - Corr = mixture + sc[4] + (-1) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; - qf[31] *= Corr * k_f; - qr[31] *= Corr * k_f * exp(-(-g_RT[0] + g_RT[13] - g_RT[18])) * (refCinv); - // reaction 33: HCO + H2O <=> CO + H + H2O - k_f = 2244000000000 * exp((-1) * logT - (8554.68331868023) * invT); - qf[32] *= k_f; - qr[32] *= k_f * exp(-(-g_RT[0] + g_RT[13] - g_RT[18])) * (refCinv); - // reaction 34: HCO + O2 <=> CO + HO2 - k_f = 12040 * exp((0.807) * logT - (-365.838516040031) * invT); - qf[57] *= k_f; - qr[57] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[13] - g_RT[18])); - // reaction 35: CH + O <=> CO + H - k_f = 57000000; - qf[58] *= k_f; - qr[58] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[8] - g_RT[18])); - // reaction 36: CH + OH <=> H + HCO - k_f = 30000000; - qf[59] *= k_f; - qr[59] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[8] - g_RT[13])); - // reaction 37: CH + H2 <=> CH2 + H - k_f = 110.7 * exp((1.79) * logT - (840.371831893882) * invT); - qf[60] *= k_f; - qr[60] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[8] - g_RT[9])); - // reaction 38: CH + H2O <=> CH2O + H - k_f = 5710000 * exp(-(-379.928582682563) * invT); - qf[61] *= k_f; - qr[61] *= k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[8] - g_RT[14])); - // reaction 39: CH + O2 <=> HCO + O - k_f = 33000000; - qf[62] *= k_f; - qr[62] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[8] - g_RT[13])); - // reaction 40: CH + CO2 <=> CO + HCO - k_f = 3400000 * exp(-(347.219499405257) * invT); - qf[63] *= k_f; - qr[63] *= k_f * exp(-(g_RT[8] - g_RT[13] - g_RT[18] + g_RT[19])); - // reaction 41: CH2 + O <=> H + HCO - k_f = 80000000; - qf[64] *= k_f; - qr[64] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[9] - g_RT[13])); - // reaction 42: CH2 + OH <=> CH2O + H - k_f = 20000000; - qf[65] *= k_f; - qr[65] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[9] - g_RT[14])); - // reaction 43: CH2 + OH <=> CH + H2O - k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); - qf[66] *= k_f; - qr[66] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[8] + g_RT[9])); - // reaction 44: CH2 + H2 <=> CH3 + H - k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); - qf[67] *= k_f; - qr[67] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[9] - g_RT[11])); - // reaction 45: CH2 + O2 <=> HCO + OH - k_f = 10600000 * exp(-(754.82499870708) * invT); - qf[68] *= k_f; - qr[68] *= k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[9] - g_RT[13])); - // reaction 46: CH2 + O2 <=> CO2 + 2 H - k_f = 2640000 * exp(-(754.82499870708) * invT); - qf[69] *= k_f; - qr[69] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[7] + g_RT[9] - g_RT[19])) * - (refCinv); - // reaction 47: CH2 + HO2 <=> CH2O + OH - k_f = 20000000; - qf[70] *= k_f; - qr[70] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[14])); - // reaction 48: CH2 + CO (+M) <=> CH2CO (+M) - k_f = 810000 * exp((0.5) * logT - (2269.50716277929) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.32224388449) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4093) * exp(-T * 0.00363636363636364) + - 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[2] *= Corr * k_f; - qr[2] *= Corr * k_f * exp(-(g_RT[9] + g_RT[18] - g_RT[27])) * (refC); - // reaction 49: CH2* + N2 <=> CH2 + N2 - k_f = 15000000 * exp(-(301.929999482832) * invT); - qf[71] *= k_f; - qr[71] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[55] - g_RT[55])); - // reaction 50: CH2* + H <=> CH + H2 - k_f = 30000000; - qf[72] *= k_f; - qr[72] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[8] + g_RT[10])); - // reaction 51: CH2* + OH <=> CH2O + H - k_f = 30000000; - qf[73] *= k_f; - qr[73] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[10] - g_RT[14])); - // reaction 52: CH2* + H2 <=> CH3 + H - k_f = 70000000; - qf[74] *= k_f; - qr[74] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[10] - g_RT[11])); - // reaction 53: CH2* + O2 <=> CO + H + OH - k_f = 28000000; - qf[75] *= k_f; - qr[75] *= k_f * exp(-(-g_RT[0] - g_RT[2] + g_RT[7] + g_RT[10] - g_RT[18])) * - (refCinv); - // reaction 54: CH2* + O2 <=> CO + H2O - k_f = 12000000; - qf[76] *= k_f; - qr[76] *= k_f * exp(-(-g_RT[5] + g_RT[7] + g_RT[10] - g_RT[18])); - // reaction 55: CH2* + H2O (+M) <=> CH3OH (+M) - k_f = 20000000; - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 2.7e+26 * exp(-6.3 * logT - (1559.97166399463) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.8493) * exp(-T * 0.00746268656716418) + - 0.1507 * exp(-T * 0.000419639110365086) + exp(-7265 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[3] *= Corr * k_f; - qr[3] *= Corr * k_f * exp(-(g_RT[5] + g_RT[10] - g_RT[17])) * (refC); - // reaction 56: CH2* + H2O <=> CH2 + H2O - k_f = 30000000; - qf[77] *= k_f; - qr[77] *= k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[9] + g_RT[10])); - // reaction 57: CH2* + CO <=> CH2 + CO - k_f = 9000000; - qf[78] *= k_f; - qr[78] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[18] - g_RT[18])); - // reaction 58: CH2* + CO2 <=> CH2 + CO2 - k_f = 7000000; - qf[79] *= k_f; - qr[79] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[19] - g_RT[19])); - // reaction 59: CH2* + CO2 <=> CH2O + CO - k_f = 14000000; - qf[80] *= k_f; - qr[80] *= k_f * exp(-(g_RT[10] - g_RT[14] - g_RT[18] + g_RT[19])); - // reaction 60: CH2O + H (+M) <=> CH2OH (+M) - k_f = 540000 * exp((0.454) * logT - (1811.57999689699) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 1.27e+20 * exp(-4.82 * logT - (3286.00482770482) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2813) * exp(-T * 0.00970873786407767) + - 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[4] *= Corr * k_f; - qr[4] *= Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[16])) * (refC); - // reaction 61: CH2O + H (+M) <=> CH3O (+M) - k_f = 540000 * exp((0.454) * logT - (1308.36333109227) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 2.2e+18 * exp(-4.8 * logT - (2797.88466187424) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.242) * exp(-T * 0.0106382978723404) + - 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[5] *= Corr * k_f; - qr[5] *= Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[15])) * (refC); - // reaction 62: CH2O + H <=> H2 + HCO - k_f = 23000 * exp((1.05) * logT - (1648.03458051046) * invT); - qf[81] *= k_f; - qr[81] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[13] + g_RT[14])); - // reaction 63: CH2O + O <=> HCO + OH - k_f = 39000000 * exp(-(1781.38699694871) * invT); - qf[82] *= k_f; - qr[82] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[13] + g_RT[14])); - // reaction 64: CH2O + OH <=> H2O + HCO - k_f = 3430 * exp((1.18) * logT - (-224.93784961471) * invT); - qf[83] *= k_f; - qr[83] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[13] + g_RT[14])); - // reaction 65: CH2O + O2 <=> HCO + HO2 - k_f = 100000000 * exp(-(20128.6666321888) * invT); - qf[84] *= k_f; - qr[84] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[13] + g_RT[14])); - // reaction 66: CH2O + HO2 <=> H2O2 + HCO - k_f = 1000000 * exp(-(4025.73332643776) * invT); - qf[85] *= k_f; - qr[85] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[13] + g_RT[14])); - // reaction 67: CH + CH2O <=> CH2CO + H - k_f = 94600000 * exp(-(-259.156582889431) * invT); - qf[86] *= k_f; - qr[86] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[14] - g_RT[27])); - // reaction 68: CH3 + H (+M) <=> CH4 (+M) - k_f = 12700000000 * exp((-0.63) * logT - (192.731983003208) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 2.477e+21 * exp(-4.76 * logT - (1227.84866456352) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.217) * exp(-T * 0.0135135135135135) + - 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[6] *= Corr * k_f; - qr[6] *= Corr * k_f * exp(-(g_RT[0] + g_RT[11] - g_RT[12])) * (refC); - // reaction 69: CH3 + O <=> CH2O + H - k_f = 84300000; - qf[87] *= k_f; - qr[87] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[11] - g_RT[14])); - // reaction 70: CH3 + OH (+M) <=> CH3OH (+M) - k_f = 63000000; - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 2.7e+26 * exp(-6.3 * logT - (1559.97166399463) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.7895) * exp(-T * 0.0119760479041916) + - 0.2105 * exp(-T * 0.000185253797702853) + exp(-8370 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[7] *= Corr * k_f; - qr[7] *= Corr * k_f * exp(-(g_RT[2] + g_RT[11] - g_RT[17])) * (refC); - // reaction 71: CH3 + OH <=> CH2 + H2O - k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); - qf[88] *= k_f; - qr[88] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[9] + g_RT[11])); - // reaction 72: CH3 + OH <=> CH2* + H2O - k_f = 25010000; - qf[89] *= k_f; - qr[89] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[10] + g_RT[11])); - // reaction 73: CH3 + O2 <=> CH3O + O - k_f = 30830000 * exp(-(14492.6399751759) * invT); - qf[90] *= k_f; - qr[90] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[11] - g_RT[15])); - // reaction 74: CH3 + O2 <=> CH2O + OH - k_f = 36000 * exp(-(4498.75699229419) * invT); - qf[91] *= k_f; - qr[91] *= k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[11] - g_RT[14])); - // reaction 75: CH3 + HO2 <=> CH4 + O2 - k_f = 1000000; - qf[92] *= k_f; - qr[92] *= k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[11] - g_RT[12])); - // reaction 76: CH3 + HO2 <=> CH3O + OH - k_f = 13400000; - qf[93] *= k_f; - qr[93] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[11] - g_RT[15])); - // reaction 77: CH + CH3 <=> C2H3 + H - k_f = 30000000; - qf[94] *= k_f; - qr[94] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[11] - g_RT[22])); - // reaction 78: CH3 + HCO <=> CH4 + CO - k_f = 8480000; - qf[95] *= k_f; - qr[95] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[13] - g_RT[18])); - // reaction 79: CH2O + CH3 <=> CH4 + HCO - k_f = 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); - qf[96] *= k_f; - qr[96] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[13] + g_RT[14])); - // reaction 80: CH2 + CH3 <=> C2H4 + H - k_f = 40000000; - qf[97] *= k_f; - qr[97] *= k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[11] - g_RT[23])); - // reaction 81: 2 CH3 (+M) <=> C2H6 (+M) - k_f = 21200000000 * exp((-0.97) * logT - (311.994332798926) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 1.77e+38 * exp(-9.67 * logT - (3130.00766130536) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4675) * exp(-T * 0.00662251655629139) + - 0.5325 * exp(-T * 0.000963391136801541) + exp(-4970 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[8] *= Corr * k_f; - qr[8] *= Corr * k_f * exp(-(2.000000 * g_RT[11] - g_RT[25])) * (refC); - // reaction 82: 2 CH3 <=> C2H5 + H - k_f = 4990000 * exp((0.1) * logT - (5334.09665753003) * invT); - qf[98] *= k_f; - qr[98] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[11] - g_RT[24])); - // reaction 83: CH3 + HCCO <=> C2H4 + CO - k_f = 50000000; - qf[99] *= k_f; - qr[99] *= k_f * exp(-(g_RT[11] - g_RT[18] - g_RT[23] + g_RT[26])); - // reaction 84: CH3O + H <=> CH2O + H2 - k_f = 20000000; - qf[100] *= k_f; - qr[100] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] + g_RT[15])); - // reaction 85: CH3O + H <=> CH3 + OH - k_f = 32000000; - qf[101] *= k_f; - qr[101] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[11] + g_RT[15])); - // reaction 86: CH3O + H <=> CH2* + H2O - k_f = 16000000; - qf[102] *= k_f; - qr[102] *= k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[10] + g_RT[15])); - // reaction 87: CH3O + OH <=> CH2O + H2O - k_f = 5000000; - qf[103] *= k_f; - qr[103] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[14] + g_RT[15])); - // reaction 88: CH3O + O2 <=> CH2O + HO2 - k_f = 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); - qf[104] *= k_f; - qr[104] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[14] + g_RT[15])); - // reaction 89: CH2OH + H <=> CH2O + H2 - k_f = 20000000; - qf[105] *= k_f; - qr[105] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] + g_RT[16])); - // reaction 90: CH2OH + H <=> CH3 + OH - k_f = 12000000; - qf[106] *= k_f; - qr[106] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[11] + g_RT[16])); - // reaction 91: CH2OH + H <=> CH2* + H2O - k_f = 6000000; - qf[107] *= k_f; - qr[107] *= k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[10] + g_RT[16])); - // reaction 92: CH2OH + O2 <=> CH2O + HO2 - k_f = 18000000 * exp(-(452.894999224248) * invT); - qf[108] *= k_f; - qr[108] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[14] + g_RT[16])); - // reaction 93: CH4 + H <=> CH3 + H2 - k_f = 660 * exp((1.62) * logT - (5454.86865732316) * invT); - qf[109] *= k_f; - qr[109] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[11] + g_RT[12])); - // reaction 94: CH4 + O <=> CH3 + OH - k_f = 1020 * exp((1.5) * logT - (4327.66332592059) * invT); - qf[110] *= k_f; - qr[110] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[11] + g_RT[12])); - // reaction 95: CH4 + OH <=> CH3 + H2O - k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); - qf[111] *= k_f; - qr[111] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[11] + g_RT[12])); - // reaction 96: CH + CH4 <=> C2H4 + H - k_f = 60000000; - qf[112] *= k_f; - qr[112] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[12] - g_RT[23])); - // reaction 97: CH2 + CH4 <=> 2 CH3 - k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); - qf[113] *= k_f; - qr[113] *= k_f * exp(-(g_RT[9] - 2.000000 * g_RT[11] + g_RT[12])); - // reaction 98: CH2* + CH4 <=> 2 CH3 - k_f = 16000000 * exp(-(-286.83349950869) * invT); - qf[114] *= k_f; - qr[114] *= k_f * exp(-(g_RT[10] - 2.000000 * g_RT[11] + g_RT[12])); - // reaction 99: CH3OH + H <=> CH2OH + H2 - k_f = 17 * exp((2.1) * logT - (2450.66516246898) * invT); - qf[115] *= k_f; - qr[115] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[16] + g_RT[17])); - // reaction 100: CH3OH + H <=> CH3O + H2 - k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); - qf[116] *= k_f; - qr[116] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[15] + g_RT[17])); - // reaction 101: CH3OH + O <=> CH2OH + OH - k_f = 0.388 * exp((2.5) * logT - (1559.97166399463) * invT); - qf[117] *= k_f; - qr[117] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[16] + g_RT[17])); - // reaction 102: CH3OH + OH <=> CH2OH + H2O - k_f = 1.44 * exp((2) * logT - (-422.701999275965) * invT); - qf[118] *= k_f; - qr[118] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[16] + g_RT[17])); - // reaction 103: CH3OH + OH <=> CH3O + H2O - k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); - qf[119] *= k_f; - qr[119] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[15] + g_RT[17])); - // reaction 104: C2H + O <=> CH + CO - k_f = 50000000; - qf[120] *= k_f; - qr[120] *= k_f * exp(-(g_RT[1] - g_RT[8] - g_RT[18] + g_RT[20])); - // reaction 105: C2H + OH <=> H + HCCO - k_f = 20000000; - qf[121] *= k_f; - qr[121] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[20] - g_RT[26])); - // reaction 106: C2H + O2 <=> CO + HCO - k_f = 50000000 * exp(-(754.82499870708) * invT); - qf[122] *= k_f; - qr[122] *= k_f * exp(-(g_RT[7] - g_RT[13] - g_RT[18] + g_RT[20])); - // reaction 107: C2H + H2 <=> C2H2 + H - k_f = 0.49 * exp((2.5) * logT - (281.801332850643) * invT); - qf[123] *= k_f; - qr[123] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[20] - g_RT[21])); - // reaction 108: H + HCCO <=> CH2* + CO - k_f = 100000000; - qf[124] *= k_f; - qr[124] *= k_f * exp(-(g_RT[0] - g_RT[10] - g_RT[18] + g_RT[26])); - // reaction 109: HCCO + O <=> 2 CO + H - k_f = 100000000; - qf[125] *= k_f; - qr[125] *= k_f * exp(-(-g_RT[0] + g_RT[1] - 2.000000 * g_RT[18] + g_RT[26])) * - (refCinv); - // reaction 110: HCCO + O2 <=> 2 CO + OH - k_f = 1600000 * exp(-(429.747032597231) * invT); - qf[126] *= k_f; - qr[126] *= k_f * exp(-(-g_RT[2] + g_RT[7] - 2.000000 * g_RT[18] + g_RT[26])) * - (refCinv); - // reaction 111: C2H3 (+M) <=> C2H2 + H (+M) - k_f = 386000000 * exp((1.62) * logT - (18643.2716780664) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; - redP = Corr / k_f * 2.565e+21 * exp(-3.4 * logT - (18014.5125184767) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (-0.9816) * exp(-T * 0.000185745862510913) + - 1.9816 * exp(-T * 0.232558139534884) + exp(0.1 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[9] *= Corr * k_f; - qr[9] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[21] + g_RT[22])) * (refCinv); - // reaction 112: C2H2 + O <=> C2H + OH - k_f = 46000000000000 * exp((-1.41) * logT - (14568.1224750466) * invT); - qf[127] *= k_f; - qr[127] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[20] + g_RT[21])); - // reaction 113: C2H2 + O <=> CH2 + CO - k_f = 4.08 * exp((2) * logT - (956.111665028967) * invT); - qf[128] *= k_f; - qr[128] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[18] + g_RT[21])); - // reaction 114: C2H2 + O <=> H + HCCO - k_f = 16.32 * exp((2) * logT - (956.111665028967) * invT); - qf[129] *= k_f; - qr[129] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[21] - g_RT[26])); - // reaction 115: C2H2 + OH <=> CH2CO + H - k_f = 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); - qf[130] *= k_f; - qr[130] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[21] - g_RT[27])); - // reaction 116: C2H2 + OH <=> CH2CO + H - k_f = 0.504 * exp((2.3) * logT - (6793.42498836372) * invT); - qf[131] *= k_f; - qr[131] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[21] - g_RT[27])); - // reaction 117: C2H2 + OH <=> C2H + H2O - k_f = 33.7 * exp((2) * logT - (7045.03332126608) * invT); - qf[132] *= k_f; - qr[132] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[20] + g_RT[21])); - // reaction 118: C2H2 + HCO <=> C2H3 + CO - k_f = 10 * exp((2) * logT - (3019.29999482832) * invT); - qf[133] *= k_f; - qr[133] *= k_f * exp(-(g_RT[13] - g_RT[18] + g_RT[21] - g_RT[22])); - // reaction 119: C2H2 + CH2 <=> C3H3 + H - k_f = 12000000 * exp(-(3331.29432762724) * invT); - qf[134] *= k_f; - qr[134] *= k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[21] - g_RT[31])); - // reaction 120: C2H2 + CH2* <=> C3H3 + H - k_f = 20000000; - qf[135] *= k_f; - qr[135] *= k_f * exp(-(-g_RT[0] + g_RT[10] + g_RT[21] - g_RT[31])); - // reaction 121: C2H + C2H2 <=> C4H2 + H - k_f = 96000000; - qf[136] *= k_f; - qr[136] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[21] - g_RT[40])); - // reaction 122: C2H2 + CH3 <=> H + pC3H4 - k_f = 2560 * exp((1.1) * logT - (6865.8881882396) * invT); - qf[137] *= k_f; - qr[137] *= k_f * exp(-(-g_RT[0] + g_RT[11] + g_RT[21] - g_RT[32])); - // reaction 123: C2H2 + CH3 <=> H + aC3H4 - k_f = 5140 * exp((0.86) * logT - (11147.758797572) * invT); - qf[138] *= k_f; - qr[138] *= k_f * exp(-(-g_RT[0] + g_RT[11] + g_RT[21] - g_RT[33])); - // reaction 124: CH2CO + H (+M) <=> CH2CHO (+M) - k_f = 330000000 * exp((-0.06) * logT - (4277.34165934012) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; - redP = Corr / k_f * 3.8e+29 * exp(-7.64 * logT - (5988.27832307616) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.663) * exp(-T * 0.000585823081429408) + 0.337 * exp(-T * 0.0003125) + - exp(-4131 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[10] *= Corr * k_f; - qr[10] *= Corr * k_f * exp(-(g_RT[0] + g_RT[27] - g_RT[29])) * (refC); - // reaction 125: CH2CO + H <=> H2 + HCCO - k_f = 50000000 * exp(-(4025.73332643776) * invT); - qf[139] *= k_f; - qr[139] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[26] + g_RT[27])); - // reaction 126: CH2CO + H <=> CH3 + CO - k_f = 1500 * exp((1.43) * logT - (1353.6528310147) * invT); - qf[140] *= k_f; - qr[140] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[18] + g_RT[27])); - // reaction 127: CH2CO + OH <=> H2O + HCCO - k_f = 7500000 * exp(-(1006.43333160944) * invT); - qf[141] *= k_f; - qr[141] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[26] + g_RT[27])); - // reaction 128: C2H3 + H (+M) <=> C2H4 (+M) - k_f = 6080000 * exp((0.27) * logT - (140.900666425322) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; - redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.67933047167) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.218) * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[11] *= Corr * k_f; - qr[11] *= Corr * k_f * exp(-(g_RT[0] + g_RT[22] - g_RT[23])) * (refC); - // reaction 129: C2H3 + H <=> C2H2 + H2 - k_f = 90000000; - qf[142] *= k_f; - qr[142] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[21] + g_RT[22])); - // reaction 130: C2H3 + O <=> CH2CO + H - k_f = 48000000; - qf[143] *= k_f; - qr[143] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[22] - g_RT[27])); - // reaction 131: C2H3 + O <=> CH3 + CO - k_f = 48000000; - qf[144] *= k_f; - qr[144] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[18] + g_RT[22])); - // reaction 132: C2H3 + OH <=> C2H2 + H2O - k_f = 30110000; - qf[145] *= k_f; - qr[145] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[21] + g_RT[22])); - // reaction 133: C2H3 + O2 <=> C2H2 + HO2 - k_f = 1.34 * exp((1.61) * logT - (-192.93326966953) * invT); - qf[146] *= k_f; - qr[146] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[21] + g_RT[22])); - // reaction 134: C2H3 + O2 <=> CH2CHO + O - k_f = 300000 * exp((0.29) * logT - (5.53538332385192) * invT); - qf[147] *= k_f; - qr[147] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[22] - g_RT[29])); - // reaction 135: C2H3 + O2 <=> CH2O + HCO - k_f = 46000000000 * exp((-1.39) * logT - (508.248832462767) * invT); - qf[148] *= k_f; - qr[148] *= k_f * exp(-(g_RT[7] - g_RT[13] - g_RT[14] + g_RT[22])); - // reaction 136: C2H3 + HO2 <=> CH2CHO + OH - k_f = 10000000; - qf[149] *= k_f; - qr[149] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[22] - g_RT[29])); - // reaction 137: C2H3 + HCO <=> C2H4 + CO - k_f = 90330000; - qf[150] *= k_f; - qr[150] *= k_f * exp(-(g_RT[13] - g_RT[18] + g_RT[22] - g_RT[23])); - // reaction 138: C2H3 + HCO <=> C2H3CHO - k_f = 18000000; - qf[151] *= k_f; - qr[151] *= k_f * exp(-(g_RT[13] + g_RT[22] - g_RT[39])) * (refC); - // reaction 139: C2H3 + CH3 (+M) <=> C3H6 (+M) - k_f = 25000000; - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[23] + (2) * sc[25]; - redP = Corr / k_f * 4.27e+46 * exp(-11.94 * logT - (4916.32618157895) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.825) * exp(-T * 0.000745934656124124) + - 0.175 * exp(-T * 1.66666666666667e-05) + exp(-10139.8 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[12] *= Corr * k_f; - qr[12] *= Corr * k_f * exp(-(g_RT[11] + g_RT[22] - g_RT[36])) * (refC); - // reaction 140: C2H3 + CH3 <=> H + aC3H5 - k_f = 1.5e+18 * exp((-2.83) * logT - (9368.88788395227) * invT); - qf[152] *= k_f; - qr[152] *= k_f * exp(-(-g_RT[0] + g_RT[11] + g_RT[22] - g_RT[34])); - // reaction 141: CH2CHO <=> CH3 + CO - k_f = 7.8e+41 * exp((-9.147) * logT - (23600.8616262414) * invT); - qf[153] *= k_f; - qr[153] *= k_f * exp(-(-g_RT[11] - g_RT[18] + g_RT[29])) * (refCinv); - // reaction 142: CH2CHO + H <=> CH3CO + H - k_f = 5000000; - qf[154] *= k_f; - qr[154] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[28] + g_RT[29])); - // reaction 143: CH2CHO + H <=> CH3 + HCO - k_f = 90000000; - qf[155] *= k_f; - qr[155] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[13] + g_RT[29])); - // reaction 144: CH2CHO + H <=> CH2CO + H2 - k_f = 20000000 * exp(-(2012.86666321888) * invT); - qf[156] *= k_f; - qr[156] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[27] + g_RT[29])); - // reaction 145: CH2CHO + OH <=> CH2CO + H2O - k_f = 10000000 * exp(-(1006.43333160944) * invT); - qf[157] *= k_f; - qr[157] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[27] + g_RT[29])); - // reaction 146: CH2CHO + O2 <=> CH2CO + HO2 - k_f = 140000; - qf[158] *= k_f; - qr[158] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[27] + g_RT[29])); - // reaction 147: CH2CHO + O2 <=> CH2O + CO + OH - k_f = 18000; - qf[159] *= k_f; - qr[159] *= k_f * exp(-(-g_RT[2] + g_RT[7] - g_RT[14] - g_RT[18] + g_RT[29])) * - (refCinv); - // reaction 148: CH3 + CO (+M) <=> CH3CO (+M) - k_f = 48.5 * exp((1.65) * logT - (3094.78249469903) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; - redP = Corr / k_f * 7.8e+18 * exp(-5.395 * logT - (4327.66332592059) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.742) * exp(-T * 0.00167224080267559) + - 0.258 * exp(-T * 4.7614512903533e-05) + exp(-1773 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[13] *= Corr * k_f; - qr[13] *= Corr * k_f * exp(-(g_RT[11] + g_RT[18] - g_RT[28])) * (refC); - // reaction 149: CH3CO + H <=> CH3 + HCO - k_f = 96000000; - qf[160] *= k_f; - qr[160] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[13] + g_RT[28])); - // reaction 150: CH3CO + HO2 <=> CH3 + CO2 + OH - k_f = 30000000; - qf[161] *= k_f; - qr[161] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[19] + g_RT[28])) * - (refCinv); - // reaction 151: CH3 + HCO (+M) <=> CH3CHO (+M) - k_f = 18000000; - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; - redP = Corr / k_f * 2.2e+36 * exp(-9.588 * logT - (2566.40499560407) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.3827) * exp(-T * 0.0763358778625954) + - 0.6173 * exp(-T * 0.000481231953801732) + exp(-5093 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[14] *= Corr * k_f; - qr[14] *= Corr * k_f * exp(-(g_RT[11] + g_RT[13] - g_RT[30])) * (refC); - // reaction 152: CH3CHO + H <=> CH3CO + H2 - k_f = 4100 * exp((1.16) * logT - (1207.71999793133) * invT); - qf[162] *= k_f; - qr[162] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[28] + g_RT[30])); - // reaction 153: CH3CHO + OH <=> CH3CO + H2O - k_f = 23500 * exp((0.73) * logT - (-558.570499043239) * invT); - qf[163] *= k_f; - qr[163] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[28] + g_RT[30])); - // reaction 154: CH3 + CH3CHO <=> CH3CO + CH4 - k_f = 2e-12 * exp((5.6) * logT - (1237.91299787961) * invT); - qf[164] *= k_f; - qr[164] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[28] + g_RT[30])); - // reaction 155: CH3CHO + O2 <=> CH3CO + HO2 - k_f = 30000000 * exp(-(19675.7716329645) * invT); - qf[165] *= k_f; - qr[165] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[28] + g_RT[30])); - // reaction 156: C2H4 (+M) <=> C2H2 + H2 (+M) - k_f = 8000000000000 * exp((0.44) * logT - (44670.543423485) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 7e+44 * exp(-9.31 * logT - (50251.2162472593) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2655) * exp(-T * 0.00555555555555556) + - 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[15] *= Corr * k_f; - qr[15] *= Corr * k_f * exp(-(-g_RT[4] - g_RT[21] + g_RT[23])) * (refCinv); - // reaction 157: C2H4 + H (+M) <=> C2H5 (+M) - k_f = 1367 * exp((1.463) * logT - (681.858582165395) * invT); - Corr = mixture; - redP = - Corr / k_f * 2.027e+27 * exp(-6.642 * logT - (2903.05694502743) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (1.569) * exp(-T * 0.00334448160535117) + - -0.569 * exp(-T * 0.000109325461900077) + exp(152.4 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[16] *= Corr * k_f; - qr[16] *= Corr * k_f * exp(-(g_RT[0] + g_RT[23] - g_RT[24])) * (refC); - // reaction 158: C2H4 + H <=> C2H3 + H2 - k_f = 50.7 * exp((1.9) * logT - (6516.65582217112) * invT); - qf[166] *= k_f; - qr[166] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[22] + g_RT[23])); - // reaction 159: C2H4 + O <=> C2H3 + OH - k_f = 15.1 * exp((1.9) * logT - (1882.03033010965) * invT); - qf[167] *= k_f; - qr[167] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[22] + g_RT[23])); - // reaction 160: C2H4 + O <=> CH3 + HCO - k_f = 19.2 * exp((1.83) * logT - (110.707666477038) * invT); - qf[168] *= k_f; - qr[168] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[13] + g_RT[23])); - // reaction 161: C2H4 + O <=> CH2 + CH2O - k_f = 0.384 * exp((1.83) * logT - (110.707666477038) * invT); - qf[169] *= k_f; - qr[169] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[14] + g_RT[23])); - // reaction 162: C2H4 + OH <=> C2H3 + H2O - k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); - qf[170] *= k_f; - qr[170] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[22] + g_RT[23])); - // reaction 163: C2H4 + HCO <=> C2H5 + CO - k_f = 10 * exp((2) * logT - (4025.73332643776) * invT); - qf[171] *= k_f; - qr[171] *= k_f * exp(-(g_RT[13] - g_RT[18] + g_RT[23] - g_RT[24])); - // reaction 164: C2H4 + CH <=> H + aC3H4 - k_f = 30000000; - qf[172] *= k_f; - qr[172] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[23] - g_RT[33])); - // reaction 165: C2H4 + CH <=> H + pC3H4 - k_f = 30000000; - qf[173] *= k_f; - qr[173] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[23] - g_RT[32])); - // reaction 166: C2H4 + CH2 <=> H + aC3H5 - k_f = 20000000 * exp(-(3019.29999482832) * invT); - qf[174] *= k_f; - qr[174] *= k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[23] - g_RT[34])); - // reaction 167: C2H4 + CH2* <=> H + aC3H5 - k_f = 50000000; - qf[175] *= k_f; - qr[175] *= k_f * exp(-(-g_RT[0] + g_RT[10] + g_RT[23] - g_RT[34])); - // reaction 168: C2H4 + CH3 <=> C2H3 + CH4 - k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); - qf[176] *= k_f; - qr[176] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[22] + g_RT[23])); - // reaction 169: C2H4 + CH3 <=> nC3H7 - k_f = 330000 * exp(-(3874.76832669634) * invT); - qf[177] *= k_f; - qr[177] *= k_f * exp(-(g_RT[11] + g_RT[23] - g_RT[37])) * (refC); - // reaction 170: C2H3 + C2H4 <=> C4H7 - k_f = 7.93e+32 * exp((-8.47) * logT - (7155.74098774311) * invT); - qf[178] *= k_f; - qr[178] *= k_f * exp(-(g_RT[22] + g_RT[23] - g_RT[48])) * (refC); - // reaction 171: C2H5 + H (+M) <=> C2H6 (+M) - k_f = 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3364.00341090455) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.1578) * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[17] *= Corr * k_f; - qr[17] *= Corr * k_f * exp(-(g_RT[0] + g_RT[24] - g_RT[25])) * (refC); - // reaction 172: C2H5 + H <=> C2H4 + H2 - k_f = 2000000; - qf[179] *= k_f; - qr[179] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[23] + g_RT[24])); - // reaction 173: C2H5 + O <=> CH2O + CH3 - k_f = 16040000; - qf[180] *= k_f; - qr[180] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[14] + g_RT[24])); - // reaction 174: C2H5 + O <=> CH3CHO + H - k_f = 80200000; - qf[181] *= k_f; - qr[181] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[24] - g_RT[30])); - // reaction 175: C2H5 + O2 <=> C2H4 + HO2 - k_f = 20000; - qf[182] *= k_f; - qr[182] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[23] + g_RT[24])); - // reaction 176: C2H5 + HO2 <=> C2H6 + O2 - k_f = 300000; - qf[183] *= k_f; - qr[183] *= k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[24] - g_RT[25])); - // reaction 177: C2H5 + HO2 <=> C2H4 + H2O2 - k_f = 300000; - qf[184] *= k_f; - qr[184] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[23] + g_RT[24])); - // reaction 178: C2H5 + HO2 <=> CH2O + CH3 + OH - k_f = 24000000; - qf[185] *= k_f; - qr[185] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[14] + g_RT[24])) * - (refCinv); - // reaction 179: C2H3 + C2H5 (+M) <=> C4H81 (+M) - k_f = 15000000; - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 1.55e+44 * exp(-11.79 * logT - (4521.1501339225) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.802) * exp(-T * 0.000439000834101585) + - 0.198 * exp(-T * 1.66666666666667e-05) + exp(-5723.2 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[18] *= Corr * k_f; - qr[18] *= Corr * k_f * exp(-(g_RT[22] + g_RT[24] - g_RT[49])) * (refC); - // reaction 180: C2H3 + C2H5 <=> CH3 + aC3H5 - k_f = 3.9e+26 * exp((-5.22) * logT - (9937.0194996458) * invT); - qf[186] *= k_f; - qr[186] *= k_f * exp(-(-g_RT[11] + g_RT[22] + g_RT[24] - g_RT[34])); - // reaction 181: C2H6 + H <=> C2H5 + H2 - k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); - qf[187] *= k_f; - qr[187] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[24] + g_RT[25])); - // reaction 182: C2H6 + O <=> C2H5 + OH - k_f = 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); - qf[188] *= k_f; - qr[188] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[24] + g_RT[25])); - // reaction 183: C2H6 + OH <=> C2H5 + H2O - k_f = 3.54 * exp((2.12) * logT - (437.798499250106) * invT); - qf[189] *= k_f; - qr[189] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[24] + g_RT[25])); - // reaction 184: C2H6 + CH2* <=> C2H5 + CH3 - k_f = 40000000 * exp(-(-276.769166192596) * invT); - qf[190] *= k_f; - qr[190] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[24] + g_RT[25])); - // reaction 185: C2H6 + CH3 <=> C2H5 + CH4 - k_f = 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); - qf[191] *= k_f; - qr[191] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[24] + g_RT[25])); - // reaction 186: C3H3 + H <=> pC3H4 - k_f = 15000000; - qf[192] *= k_f; - qr[192] *= k_f * exp(-(g_RT[0] + g_RT[31] - g_RT[32])) * (refC); - // reaction 187: C3H3 + O <=> C2H + CH2O - k_f = 20000000; - qf[193] *= k_f; - qr[193] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[20] + g_RT[31])); - // reaction 188: C3H3 + O2 <=> CH2CO + HCO - k_f = 30000 * exp(-(1443.22539752794) * invT); - qf[194] *= k_f; - qr[194] *= k_f * exp(-(g_RT[7] - g_RT[13] - g_RT[27] + g_RT[31])); - // reaction 189: C3H3 + HO2 <=> O2 + pC3H4 - k_f = 2500000; - qf[195] *= k_f; - qr[195] *= k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[31] - g_RT[32])); - // reaction 190: H + aC3H4 <=> CH3CCH2 - k_f = 9.46e+36 * exp((-9.43) * logT - (5630.99449035481) * invT); - qf[196] *= k_f; - qr[196] *= k_f * exp(-(g_RT[0] + g_RT[33] - g_RT[35])) * (refC); - // reaction 191: H + aC3H4 <=> aC3H5 - k_f = 1.52e+53 * exp((-13.54) * logT - (13561.1859267714) * invT); - qf[197] *= k_f; - qr[197] *= k_f * exp(-(g_RT[0] + g_RT[33] - g_RT[34])) * (refC); - // reaction 192: O + aC3H4 <=> C2H4 + CO - k_f = 20 * exp((1.8) * logT - (503.21666580472) * invT); - qf[198] *= k_f; - qr[198] *= k_f * exp(-(g_RT[1] - g_RT[18] - g_RT[23] + g_RT[33])); - // reaction 193: OH + aC3H4 <=> C3H3 + H2O - k_f = 5.3 * exp((2) * logT - (1006.43333160944) * invT); - qf[199] *= k_f; - qr[199] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[31] + g_RT[33])); - // reaction 194: pC3H4 <=> aC3H4 - k_f = 5.15e+60 * exp((-13.93) * logT - (45851.5929381286) * invT); - qf[200] *= k_f; - qr[200] *= k_f * exp(-(g_RT[32] - g_RT[33])); - // reaction 195: H + pC3H4 <=> H + aC3H4 - k_f = 627000000000 * exp((-0.91) * logT - (5071.92077464577) * invT); - qf[201] *= k_f; - qr[201] *= k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[32] - g_RT[33])); - // reaction 196: H + pC3H4 <=> CH3CCH2 - k_f = 1.66e+41 * exp((-10.58) * logT - (6889.03615486661) * invT); - qf[202] *= k_f; - qr[202] *= k_f * exp(-(g_RT[0] + g_RT[32] - g_RT[35])) * (refC); - // reaction 197: O + pC3H4 <=> C2H4 + CO - k_f = 10000000 * exp(-(1132.23749806062) * invT); - qf[203] *= k_f; - qr[203] *= k_f * exp(-(g_RT[1] - g_RT[18] - g_RT[23] + g_RT[32])); - // reaction 198: OH + pC3H4 <=> C3H3 + H2O - k_f = 1 * exp((2) * logT - (50.321666580472) * invT); - qf[204] *= k_f; - qr[204] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[31] + g_RT[32])); - // reaction 199: H + aC3H5 (+M) <=> C3H6 (+M) - k_f = 200000000; - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 1.33e+48 * exp(-12 * logT - (3003.09641818941) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.98) * exp(-T * 0.000911909538573774) + - 0.02 * exp(-T * 0.000911909538573774) + exp(-6859.5 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[19] *= Corr * k_f; - qr[19] *= Corr * k_f * exp(-(g_RT[0] + g_RT[34] - g_RT[36])) * (refC); - // reaction 200: H + aC3H5 <=> H2 + aC3H4 - k_f = 18000000; - qf[205] *= k_f; - qr[205] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[33] + g_RT[34])); - // reaction 201: O + aC3H5 <=> C2H3CHO + H - k_f = 60000000; - qf[206] *= k_f; - qr[206] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[34] - g_RT[39])); - // reaction 202: OH + aC3H5 <=> C2H3CHO + 2 H - k_f = 4.2e+26 * exp((-5.16) * logT - (15159.905274033) * invT); - qf[207] *= k_f; - qr[207] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] + g_RT[34] - g_RT[39])) * - (refCinv); - // reaction 203: OH + aC3H5 <=> H2O + aC3H4 - k_f = 6000000; - qf[208] *= k_f; - qr[208] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[33] + g_RT[34])); - // reaction 204: HO2 + aC3H5 <=> C3H6 + O2 - k_f = 2660000; - qf[209] *= k_f; - qr[209] *= k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[34] - g_RT[36])); - // reaction 205: HO2 + aC3H5 <=> C2H3 + CH2O + OH - k_f = 6600000; - qf[210] *= k_f; - qr[210] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[22] + g_RT[34])) * - (refCinv); - // reaction 206: HCO + aC3H5 <=> C3H6 + CO - k_f = 60000000; - qf[211] *= k_f; - qr[211] *= k_f * exp(-(g_RT[13] - g_RT[18] + g_RT[34] - g_RT[36])); - // reaction 207: CH3 + aC3H5 (+M) <=> C4H81 (+M) - k_f = 100000000 * exp((-0.32) * logT - (-131.993731440578) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 3.91e+48 * exp(-12.81 * logT - (3145.1041612795) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.896) * exp(-T * 0.00062266500622665) + - 0.104 * exp(-T * 1.66666666666667e-05) + exp(-6118.4 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[20] *= Corr * k_f; - qr[20] *= Corr * k_f * exp(-(g_RT[11] + g_RT[34] - g_RT[49])) * (refC); - // reaction 208: CH3 + aC3H5 <=> CH4 + aC3H4 - k_f = 3000000 * exp((-0.32) * logT - (-65.9213832204183) * invT); - qf[212] *= k_f; - qr[212] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[33] + g_RT[34])); - // reaction 209: CH3CCH2 + O2 <=> CH2O + CH3CO - k_f = 100000; - qf[213] *= k_f; - qr[213] *= k_f * exp(-(g_RT[7] - g_RT[14] - g_RT[28] + g_RT[35])); - // reaction 210: CH3CCH2 + HO2 <=> CH2CO + CH3 + OH - k_f = 20000000; - qf[214] *= k_f; - qr[214] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[27] + g_RT[35])) * - (refCinv); - // reaction 211: C3H6 + H (+M) <=> nC3H7 (+M) - k_f = 13300000 * exp(-(1640.83858218945) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 6.26e+26 * exp(-6.66 * logT - (3522.51666063304) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 0.000763358778625954) + exp(-48097 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[21] *= Corr * k_f; - qr[21] *= Corr * k_f * exp(-(g_RT[0] + g_RT[36] - g_RT[37])) * (refC); - // reaction 212: C3H6 + H (+M) <=> iC3H7 (+M) - k_f = 13300000 * exp(-(784.917355322202) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 8.7e+30 * exp(-7.5 * logT - (2376.08845259672) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 0.00154942671211652) + exp(-6844.3 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[22] *= Corr * k_f; - qr[22] *= Corr * k_f * exp(-(g_RT[0] + g_RT[36] - g_RT[38])) * (refC); - // reaction 213: C3H6 + H <=> C2H4 + CH3 - k_f = 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); - qf[215] *= k_f; - qr[215] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[23] + g_RT[36])); - // reaction 214: C3H6 + H <=> H2 + aC3H5 - k_f = 0.173 * exp((2.5) * logT - (1253.00949785375) * invT); - qf[216] *= k_f; - qr[216] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[34] + g_RT[36])); - // reaction 215: C3H6 + H <=> CH3CCH2 + H2 - k_f = 0.4 * exp((2.5) * logT - (4926.49115822821) * invT); - qf[217] *= k_f; - qr[217] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[35] + g_RT[36])); - // reaction 216: C3H6 + O <=> CH2CO + CH3 + H - k_f = 80 * exp((1.65) * logT - (164.551849718143) * invT); - qf[218] *= k_f; - qr[218] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[11] - g_RT[27] + g_RT[36])) * - (refCinv); - // reaction 217: C3H6 + O <=> C2H3CHO + 2 H - k_f = 40 * exp((1.65) * logT - (164.551849718143) * invT); - qf[219] *= k_f; - qr[219] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1] + g_RT[36] - g_RT[39])) * - (refCinv); - // reaction 218: C3H6 + O <=> C2H5 + HCO - k_f = 35 * exp((1.65) * logT - (-489.126599162188) * invT); - qf[220] *= k_f; - qr[220] *= k_f * exp(-(g_RT[1] - g_RT[13] - g_RT[24] + g_RT[36])); - // reaction 219: C3H6 + O <=> OH + aC3H5 - k_f = 180000 * exp((0.7) * logT - (2958.91399493175) * invT); - qf[221] *= k_f; - qr[221] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[34] + g_RT[36])); - // reaction 220: C3H6 + O <=> CH3CCH2 + OH - k_f = 60000 * exp((0.7) * logT - (3839.54316009001) * invT); - qf[222] *= k_f; - qr[222] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[35] + g_RT[36])); - // reaction 221: C3H6 + OH <=> H2O + aC3H5 - k_f = 3.1 * exp((2) * logT - (-149.958566409806) * invT); - qf[223] *= k_f; - qr[223] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[34] + g_RT[36])); - // reaction 222: C3H6 + OH <=> CH3CCH2 + H2O - k_f = 1.1 * exp((2) * logT - (729.664165416844) * invT); - qf[224] *= k_f; - qr[224] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[35] + g_RT[36])); - // reaction 223: C3H6 + CH3 <=> CH4 + aC3H5 - k_f = 2.2e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - qf[225] *= k_f; - qr[225] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[34] + g_RT[36])); - // reaction 224: C2H3CHO + O <=> C2H3 + CO + OH - k_f = 30000000 * exp(-(1781.38699694871) * invT); - qf[226] *= k_f; - qr[226] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[18] - g_RT[22] + g_RT[39])) * - (refCinv); - // reaction 225: C2H3CHO + O <=> CH2CO + CH2O - k_f = 19 * exp((1.8) * logT - (110.707666477038) * invT); - qf[227] *= k_f; - qr[227] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[27] + g_RT[39])); - // reaction 226: H + iC3H7 <=> C2H5 + CH3 - k_f = 1.4e+22 * exp((-3.94) * logT - (8009.19645294792) * invT); - qf[228] *= k_f; - qr[228] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[24] + g_RT[38])); - // reaction 227: O + iC3H7 <=> CH3 + CH3CHO - k_f = 96000000; - qf[229] *= k_f; - qr[229] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[30] + g_RT[38])); - // reaction 228: OH + iC3H7 <=> C3H6 + H2O - k_f = 24000000; - qf[230] *= k_f; - qr[230] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[36] + g_RT[38])); - // reaction 229: O2 + iC3H7 <=> C3H6 + HO2 - k_f = 130000; - qf[231] *= k_f; - qr[231] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[36] + g_RT[38])); - // reaction 230: HO2 + iC3H7 <=> CH3 + CH3CHO + OH - k_f = 24000000; - qf[232] *= k_f; - qr[232] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[30] + g_RT[38])) * - (refCinv); - // reaction 231: CH3 + iC3H7 <=> C3H6 + CH4 - k_f = 220000000 * exp((-0.68) * logT); - qf[233] *= k_f; - qr[233] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[36] + g_RT[38])); - // reaction 232: H + nC3H7 <=> C2H5 + CH3 - k_f = 3.7e+18 * exp((-2.92) * logT - (6292.72440588802) * invT); - qf[234] *= k_f; - qr[234] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[24] + g_RT[37])); - // reaction 233: OH + nC3H7 <=> C3H6 + H2O - k_f = 24000000; - qf[235] *= k_f; - qr[235] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[36] + g_RT[37])); - // reaction 234: O2 + nC3H7 <=> C3H6 + HO2 - k_f = 90000; - qf[236] *= k_f; - qr[236] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[36] + g_RT[37])); - // reaction 235: HO2 + nC3H7 <=> C2H5 + CH2O + OH - k_f = 24000000; - qf[237] *= k_f; - qr[237] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[24] + g_RT[37])) * - (refCinv); - // reaction 236: CH3 + nC3H7 <=> C3H6 + CH4 - k_f = 11000000; - qf[238] *= k_f; - qr[238] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[36] + g_RT[37])); - // reaction 237: C4H2 + H <=> iC4H3 - k_f = 1.1e+24 * exp((-4.92) * logT - (5434.73999069097) * invT); - qf[239] *= k_f; - qr[239] *= k_f * exp(-(g_RT[0] + g_RT[40] - g_RT[41])) * (refC); - // reaction 238: H + iC4H3 <=> C4H2 + H2 - k_f = 60000000; - qf[240] *= k_f; - qr[240] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[40] + g_RT[41])); - // reaction 239: C4H4 + OH <=> H2O + iC4H3 - k_f = 15.5 * exp((2) * logT - (216.383166296029) * invT); - qf[241] *= k_f; - qr[241] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[41] + g_RT[42])); - // reaction 240: C4H5-2 <=> iC4H5 - k_f = 1.5e+67 * exp((-16.89) * logT - (29740.1049490589) * invT); - qf[242] *= k_f; - qr[242] *= k_f * exp(-(-g_RT[43] + g_RT[44])); - // reaction 241: C4H6 + H <=> C2H3 + C2H4 - k_f = 1.46e+24 * exp((-4.34) * logT - (10893.1311646748) * invT); - qf[243] *= k_f; - qr[243] *= k_f * exp(-(g_RT[0] - g_RT[22] - g_RT[23] + g_RT[45])); - // reaction 242: C4H6 + OH <=> H2O + iC4H5 - k_f = 3.1 * exp((2) * logT - (216.383166296029) * invT); - qf[244] *= k_f; - qr[244] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[43] + g_RT[45])); - // reaction 243: C4H612 <=> H + iC4H5 - k_f = 4.2e+15 * exp(-(46597.863253517) * invT); - qf[245] *= k_f; - qr[245] *= k_f * exp(-(-g_RT[0] - g_RT[43] + g_RT[46])) * (refCinv); - // reaction 244: C4H6-2 <=> C4H5-2 + H - k_f = 5e+15 * exp(-(43930.814924752) * invT); - qf[246] *= k_f; - qr[246] *= k_f * exp(-(-g_RT[0] - g_RT[44] + g_RT[47])) * (refCinv); - // reaction 245: C4H7 <=> C4H6 + H - k_f = 2.48e+53 * exp((-12.3) * logT - (26167.2666218454) * invT); - qf[247] *= k_f; - qr[247] *= k_f * exp(-(-g_RT[0] - g_RT[45] + g_RT[48])) * (refCinv); - // reaction 246: C4H7 + O2 <=> C4H6 + HO2 - k_f = 100000; - qf[248] *= k_f; - qr[248] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[45] + g_RT[48])); - // reaction 247: C4H7 + HO2 <=> CH2O + OH + aC3H5 - k_f = 24000000; - qf[249] *= k_f; - qr[249] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[34] + g_RT[48])) * - (refCinv); - // reaction 248: C4H81 + H <=> C2H4 + C2H5 - k_f = 1.6e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); - qf[250] *= k_f; - qr[250] *= k_f * exp(-(g_RT[0] - g_RT[23] - g_RT[24] + g_RT[49])); - // reaction 249: C4H81 + H <=> C3H6 + CH3 - k_f = 3.2e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); - qf[251] *= k_f; - qr[251] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[36] + g_RT[49])); - // reaction 250: C4H81 + H <=> C4H7 + H2 - k_f = 0.65 * exp((2.54) * logT - (3399.73179417669) * invT); - qf[252] *= k_f; - qr[252] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[48] + g_RT[49])); - // reaction 251: C4H81 + O <=> HCO + nC3H7 - k_f = 330 * exp((1.45) * logT - (-202.293099653497) * invT); - qf[253] *= k_f; - qr[253] *= k_f * exp(-(g_RT[1] - g_RT[13] - g_RT[37] + g_RT[49])); - // reaction 252: C2H4 + C2H5 <=> pC4H9 - k_f = 150000 * exp(-(3673.48166037445) * invT); - qf[254] *= k_f; - qr[254] *= k_f * exp(-(g_RT[23] + g_RT[24] - g_RT[50])) * (refC); - // reaction 253: OH + pC4H9 <=> C4H81 + H2O - k_f = 24000000; - qf[255] *= k_f; - qr[255] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[49] + g_RT[50])); - // reaction 254: O2 + pC4H9 <=> C4H81 + HO2 - k_f = 270000; - qf[256] *= k_f; - qr[256] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[49] + g_RT[50])); - // reaction 255: HO2 + pC4H9 <=> CH2O + OH + nC3H7 - k_f = 24000000; - qf[257] *= k_f; - qr[257] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[37] + g_RT[50])) * - (refCinv); - // reaction 256: CH3 + pC4H9 <=> C4H81 + CH4 - k_f = 11000000; - qf[258] *= k_f; - qr[258] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[49] + g_RT[50])); - // reaction 257: NC12H26 => 3 C2H4 + 2 nC3H7 - k_f = 5.64e+26 * exp((-2.68) * logT - (44369.1166406679) * invT); - qf[259] *= k_f; - qr[259] *= k_f * - exp(-(-3.000000 * g_RT[23] - 2.000000 * g_RT[37] + g_RT[51])) * - ((refCinv * refCinv * refCinv * refCinv)); - // reaction 258: NC12H26 => 2 C2H4 + 2 pC4H9 - k_f = 5.11e+25 * exp((-2.51) * logT - (44341.9429407145) * invT); - qf[260] *= k_f; - qr[260] *= k_f * - exp(-(-2.000000 * g_RT[23] - 2.000000 * g_RT[50] + g_RT[51])) * - ((refCinv * refCinv * refCinv)); - // reaction 259: H + NC12H26 => 4 C2H4 + H2 + pC4H9 - k_f = 1.3 * exp((2.54) * logT - (3399.73179417669) * invT); - qf[261] *= k_f; - qr[261] *= - k_f * - exp(-(g_RT[0] - g_RT[4] - 4.000000 * g_RT[23] - g_RT[50] + g_RT[51])) * - ((refCinv * refCinv * refCinv * refCinv)); - // reaction 260: H + NC12H26 => 2 C2H4 + C4H81 + H2 + pC4H9 - k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); - qf[262] *= k_f; - qr[262] *= k_f * - exp( - -(g_RT[0] - g_RT[4] - 2.000000 * g_RT[23] - g_RT[49] - g_RT[50] + - g_RT[51])) * - ((refCinv * refCinv * refCinv)); - // reaction 261: H + NC12H26 => C3H6 + C6H12 + H2 + nC3H7 - k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); - qf[263] *= k_f; - qr[263] *= - k_f * - exp(-(g_RT[0] - g_RT[4] - g_RT[36] - g_RT[37] + g_RT[51] - g_RT[52])) * - ((refCinv * refCinv)); - // reaction 262: H + NC12H26 => 2 C2H4 + C5H10 + H2 + nC3H7 - k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); - qf[264] *= k_f; - qr[264] *= k_f * - exp( - -(g_RT[0] - g_RT[4] - 2.000000 * g_RT[23] - g_RT[37] + g_RT[51] - - g_RT[54])) * - ((refCinv * refCinv * refCinv)); - // reaction 263: H + NC12H26 => C2H4 + C6H12 + H2 + pC4H9 - k_f = 2.6 * exp((2.4) * logT - (2249.8817128129) * invT); - qf[265] *= k_f; - qr[265] *= - k_f * - exp(-(g_RT[0] - g_RT[4] - g_RT[23] - g_RT[50] + g_RT[51] - g_RT[52])) * - ((refCinv * refCinv)); - // reaction 264: CH3 + NC12H26 => 4 C2H4 + CH4 + pC4H9 - k_f = 1.81e-06 * exp((3.65) * logT - (3599.50881050116) * invT); - qf[266] *= k_f; - qr[266] *= - k_f * - exp(-(g_RT[11] - g_RT[12] - 4.000000 * g_RT[23] - g_RT[50] + g_RT[51])) * - ((refCinv * refCinv * refCinv * refCinv)); - // reaction 265: CH3 + NC12H26 => 2 C2H4 + C4H81 + CH4 + pC4H9 - k_f = 3e-06 * exp((3.46) * logT - (2757.62732860986) * invT); - qf[267] *= k_f; - qr[267] *= k_f * - exp( - -(g_RT[11] - g_RT[12] - 2.000000 * g_RT[23] - g_RT[49] - - g_RT[50] + g_RT[51])) * - ((refCinv * refCinv * refCinv)); - // reaction 266: CH3 + NC12H26 => C3H6 + C6H12 + CH4 + nC3H7 - k_f = 3e-06 * exp((3.46) * logT - (2757.62732860986) * invT); - qf[268] *= k_f; - qr[268] *= - k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[36] - g_RT[37] + g_RT[51] - g_RT[52])) * - ((refCinv * refCinv)); - // reaction 267: CH3 + NC12H26 => 2 C2H4 + C5H10 + CH4 + nC3H7 - k_f = 3e-06 * exp((3.46) * logT - (2757.62732860986) * invT); - qf[269] *= k_f; - qr[269] *= k_f * - exp( - -(g_RT[11] - g_RT[12] - 2.000000 * g_RT[23] - g_RT[37] + - g_RT[51] - g_RT[54])) * - ((refCinv * refCinv * refCinv)); - // reaction 268: CH3 + NC12H26 => C2H4 + C6H12 + CH4 + pC4H9 - k_f = 6e-06 * exp((3.46) * logT - (2757.62732860986) * invT); - qf[270] *= k_f; - qr[270] *= - k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[23] - g_RT[50] + g_RT[51] - g_RT[52])) * - ((refCinv * refCinv)); - // reaction 269: NC12H26 + O => 4 C2H4 + OH + pC4H9 - k_f = 0.19 * exp((2.68) * logT - (1869.95313013034) * invT); - qf[271] *= k_f; - qr[271] *= - k_f * - exp(-(g_RT[1] - g_RT[2] - 4.000000 * g_RT[23] - g_RT[50] + g_RT[51])) * - ((refCinv * refCinv * refCinv * refCinv)); - // reaction 270: NC12H26 + O => 2 C2H4 + C4H81 + OH + pC4H9 - k_f = 0.0476 * exp((2.71) * logT - (1059.77429818474) * invT); - qf[272] *= k_f; - qr[272] *= k_f * - exp( - -(g_RT[1] - g_RT[2] - 2.000000 * g_RT[23] - g_RT[49] - g_RT[50] + - g_RT[51])) * - ((refCinv * refCinv * refCinv)); - // reaction 271: NC12H26 + O => C3H6 + C6H12 + OH + nC3H7 - k_f = 0.0476 * exp((2.71) * logT - (1059.77429818474) * invT); - qf[273] *= k_f; - qr[273] *= - k_f * - exp(-(g_RT[1] - g_RT[2] - g_RT[36] - g_RT[37] + g_RT[51] - g_RT[52])) * - ((refCinv * refCinv)); - // reaction 272: NC12H26 + O => 2 C2H4 + C5H10 + OH + nC3H7 - k_f = 0.0476 * exp((2.71) * logT - (1059.77429818474) * invT); - qf[274] *= k_f; - qr[274] *= k_f * - exp( - -(g_RT[1] - g_RT[2] - 2.000000 * g_RT[23] - g_RT[37] + g_RT[51] - - g_RT[54])) * - ((refCinv * refCinv * refCinv)); - // reaction 273: NC12H26 + O => C2H4 + C6H12 + OH + pC4H9 - k_f = 0.0952 * exp((2.71) * logT - (1059.77429818474) * invT); - qf[275] *= k_f; - qr[275] *= - k_f * - exp(-(g_RT[1] - g_RT[2] - g_RT[23] - g_RT[50] + g_RT[51] - g_RT[52])) * - ((refCinv * refCinv)); - // reaction 274: NC12H26 + OH => 4 C2H4 + H2O + pC4H9 - k_f = 0.0014 * exp((2.66) * logT - (265.195182879087) * invT); - qf[276] *= k_f; - qr[276] *= - k_f * - exp(-(g_RT[2] - g_RT[5] - 4.000000 * g_RT[23] - g_RT[50] + g_RT[51])) * - ((refCinv * refCinv * refCinv * refCinv)); - // reaction 275: NC12H26 + OH => 2 C2H4 + C4H81 + H2O + pC4H9 - k_f = 0.027 * exp((2.39) * logT - (197.764149661255) * invT); - qf[277] *= k_f; - qr[277] *= k_f * - exp( - -(g_RT[2] - g_RT[5] - 2.000000 * g_RT[23] - g_RT[49] - g_RT[50] + - g_RT[51])) * - ((refCinv * refCinv * refCinv)); - // reaction 276: NC12H26 + OH => C3H6 + C6H12 + H2O + nC3H7 - k_f = 0.027 * exp((2.39) * logT - (197.764149661255) * invT); - qf[278] *= k_f; - qr[278] *= - k_f * - exp(-(g_RT[2] - g_RT[5] - g_RT[36] - g_RT[37] + g_RT[51] - g_RT[52])) * - ((refCinv * refCinv)); - // reaction 277: NC12H26 + OH => 2 C2H4 + C5H10 + H2O + nC3H7 - k_f = 0.027 * exp((2.39) * logT - (197.764149661255) * invT); - qf[279] *= k_f; - qr[279] *= k_f * - exp( - -(g_RT[2] - g_RT[5] - 2.000000 * g_RT[23] - g_RT[37] + g_RT[51] - - g_RT[54])) * - ((refCinv * refCinv * refCinv)); - // reaction 278: NC12H26 + OH => C2H4 + C6H12 + H2O + pC4H9 - k_f = 0.054 * exp((2.39) * logT - (197.764149661255) * invT); - qf[280] *= k_f; - qr[280] *= - k_f * - exp(-(g_RT[2] - g_RT[5] - g_RT[23] - g_RT[50] + g_RT[51] - g_RT[52])) * - ((refCinv * refCinv)); - // reaction 279: C6H12 + H (+M) <=> C3H6 + nC3H7 (+M) - k_f = 13300000 * exp(-(784.917355322202) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 8.7e+30 * exp(-7.5 * logT - (2376.08845259672) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 0.00154942671211652) + exp(-6844.3 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[23] *= Corr * k_f; - qr[23] *= Corr * k_f * exp(-(g_RT[0] - g_RT[36] - g_RT[37] + g_RT[52])); - // reaction 280: C6H12 + H <=> C2H4 + pC4H9 - k_f = 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); - qf[281] *= k_f; - qr[281] *= k_f * exp(-(g_RT[0] - g_RT[23] - g_RT[50] + g_RT[52])); - // reaction 281: C6H12 + H <=> C6H11 + H2 - k_f = 0.65 * exp((2.54) * logT - (3399.73179417669) * invT); - qf[282] *= k_f; - qr[282] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[52] - g_RT[53])); - // reaction 282: C5H10 + H (+M) <=> C2H5 + C3H6 (+M) - k_f = 13300000 * exp(-(784.917355322202) * invT); - Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + - (2) * sc[25]; - redP = Corr / k_f * 8.7e+30 * exp(-7.5 * logT - (2376.08845259672) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 0.00154942671211652) + exp(-6844.3 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[24] *= Corr * k_f; - qr[24] *= Corr * k_f * exp(-(g_RT[0] - g_RT[24] - g_RT[36] + g_RT[54])); - // reaction 283: C5H10 + H <=> C2H4 + nC3H7 - k_f = 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); - qf[283] *= k_f; - qr[283] *= k_f * exp(-(g_RT[0] - g_RT[23] - g_RT[37] + g_RT[54])); - // reaction 284: C5H10 + H <=> C2H4 + H2 + aC3H5 - k_f = 0.65 * exp((2.54) * logT - (3399.73179417669) * invT); - qf[284] *= k_f; - qr[284] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[23] - g_RT[34] + g_RT[54])) * - (refCinv); - // reaction 285: C6H11 + H <=> C2H4 + CH3 + aC3H5 - k_f = 2e+15 * exp((-2) * logT - (5535.38332385192) * invT); - qf[285] *= k_f; - qr[285] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[23] - g_RT[34] + g_RT[53])) * - (refCinv); - // reaction 286: C6H11 + HO2 => C2H4 + CH2O + OH + aC3H5 - k_f = 24000000; - qf[286] *= k_f; - qr[286] *= - k_f * - exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[23] - g_RT[34] + g_RT[53])) * - ((refCinv * refCinv)); - // reaction 287: C6H12 + O <=> C2H4 + HCO + nC3H7 - k_f = 330 * exp((1.45) * logT - (-202.293099653497) * invT); - qf[287] *= k_f; - qr[287] *= k_f * exp(-(g_RT[1] - g_RT[13] - g_RT[23] - g_RT[37] + g_RT[52])) * - (refCinv); - // reaction 288: C5H10 + O <=> HCO + pC4H9 - k_f = 330 * exp((1.45) * logT - (-202.293099653497) * invT); - qf[288] *= k_f; - qr[288] *= k_f * exp(-(g_RT[1] - g_RT[13] - g_RT[50] + g_RT[54])); -} - -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) -{ - const amrex::Real invT = 1.0 / T; - const amrex::Real logT = log(T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - const amrex::Real refC = 101325 / 8.31446 * invT; - const amrex::Real refCinv = 1 / refC; - - for (int i = 0; i < 56; ++i) { - wdot[i] = 0.0; - } - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 56; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[56]; - gibbs(g_RT, T); - - { - // reaction 9: H + O2 (+M) <=> HO2 (+M) - const amrex::Real k_f = 5116000 * exp((0.44) * logT); - amrex::Real Corr = mixture + (10.89) * sc[5] + (-0.15) * sc[7] + - (0.0900000000000001) * sc[18] + (1.18) * sc[19]; - const amrex::Real redP = Corr / k_f * 63280000 * exp(-1.4 * logT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(0.5 * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + 0.0); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[7]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[3] + g_RT[7])) * (refC) * (sc[3]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[3] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 11: 2 OH (+M) <=> H2O2 (+M) - const amrex::Real k_f = 111000000 * exp((-0.37) * logT); - amrex::Real Corr = - mixture + sc[4] + (5) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; - const amrex::Real redP = - Corr / k_f * 201000 * exp(-0.584 * logT - -1153.87581469022 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2654 * exp(-T * 0.0106382978723404) + - 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC) * (sc[6]); - const amrex::Real qdot = qf - qr; - wdot[2] -= 2.000000 * qdot; - wdot[6] += qdot; - } - - { - // reaction 48: CH2 + CO (+M) <=> CH2CO (+M) - const amrex::Real k_f = - 810000 * exp((0.5) * logT - (2269.50716277929) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.32224388449 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4093 * exp(-T * 0.00363636363636364) + - 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[9] * sc[18]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[9] + g_RT[18] - g_RT[27])) * (refC) * (sc[27]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[18] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 55: CH2* + H2O (+M) <=> CH3OH (+M) - const amrex::Real k_f = 20000000; - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 2.7e+26 * exp(-6.3 * logT - 1559.97166399463 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.8493 * exp(-T * 0.00746268656716418) + - 0.1507 * exp(-T * 0.000419639110365086) + exp(-7265 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[5] * sc[10]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[5] + g_RT[10] - g_RT[17])) * (refC) * (sc[17]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[10] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 60: CH2O + H (+M) <=> CH2OH (+M) - const amrex::Real k_f = - 540000 * exp((0.454) * logT - (1811.57999689699) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 1.27e+20 * exp(-4.82 * logT - 3286.00482770482 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2813 * exp(-T * 0.00970873786407767) + - 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[16])) * (refC) * (sc[16]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 61: CH2O + H (+M) <=> CH3O (+M) - const amrex::Real k_f = - 540000 * exp((0.454) * logT - (1308.36333109227) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 2.2e+18 * exp(-4.8 * logT - 2797.88466187424 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.242 * exp(-T * 0.0106382978723404) + - 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[15])) * (refC) * (sc[15]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 68: CH3 + H (+M) <=> CH4 (+M) - const amrex::Real k_f = - 12700000000 * exp((-0.63) * logT - (192.731983003208) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 2.477e+21 * exp(-4.76 * logT - 1227.84866456352 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.217 * exp(-T * 0.0135135135135135) + - 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[11]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[11] - g_RT[12])) * (refC) * (sc[12]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[11] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 70: CH3 + OH (+M) <=> CH3OH (+M) - const amrex::Real k_f = 63000000; - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 2.7e+26 * exp(-6.3 * logT - 1559.97166399463 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.7895 * exp(-T * 0.0119760479041916) + - 0.2105 * exp(-T * 0.000185253797702853) + exp(-8370 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[11]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[11] - g_RT[17])) * (refC) * (sc[17]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[11] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 81: 2 CH3 (+M) <=> C2H6 (+M) - const amrex::Real k_f = - 21200000000 * exp((-0.97) * logT - (311.994332798926) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 1.77e+38 * exp(-9.67 * logT - 3130.00766130536 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4675 * exp(-T * 0.00662251655629139) + - 0.5325 * exp(-T * 0.000963391136801541) + exp(-4970 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[11] * sc[11])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[11] - g_RT[25])) * (refC) * (sc[25]); - const amrex::Real qdot = qf - qr; - wdot[11] -= 2.000000 * qdot; - wdot[25] += qdot; - } - - { - // reaction 111: C2H3 (+M) <=> C2H2 + H (+M) - const amrex::Real k_f = - 386000000 * exp((1.62) * logT - (18643.2716780664) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 2.565e+21 * exp(-3.4 * logT - 18014.5125184767 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - -0.9816 * exp(-T * 0.000185745862510913) + - 1.9816 * exp(-T * 0.232558139534884) + exp(0.1 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[22]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] - g_RT[21] + g_RT[22])) * - (refCinv) * (sc[0] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[21] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 124: CH2CO + H (+M) <=> CH2CHO (+M) - const amrex::Real k_f = - 330000000 * exp((-0.06) * logT - (4277.34165934012) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 3.8e+29 * exp(-7.64 * logT - 5988.27832307616 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.663 * exp(-T * 0.000585823081429408) + 0.337 * exp(-T * 0.0003125) + - exp(-4131 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[27]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[27] - g_RT[29])) * (refC) * (sc[29]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[27] -= qdot; - wdot[29] += qdot; - } - - { - // reaction 128: C2H3 + H (+M) <=> C2H4 (+M) - const amrex::Real k_f = - 6080000 * exp((0.27) * logT - (140.900666425322) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.67933047167 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.218 * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[22]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[22] - g_RT[23])) * (refC) * (sc[23]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[22] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 139: C2H3 + CH3 (+M) <=> C3H6 (+M) - const amrex::Real k_f = 25000000; - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[23] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 4.27e+46 * exp(-11.94 * logT - 4916.32618157895 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.825 * exp(-T * 0.000745934656124124) + - 0.175 * exp(-T * 1.66666666666667e-05) + exp(-10139.8 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[11] * sc[22]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[11] + g_RT[22] - g_RT[36])) * (refC) * (sc[36]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[22] -= qdot; - wdot[36] += qdot; - } - - { - // reaction 148: CH3 + CO (+M) <=> CH3CO (+M) - const amrex::Real k_f = - 48.5 * exp((1.65) * logT - (3094.78249469903) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 7.8e+18 * exp(-5.395 * logT - 4327.66332592059 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.742 * exp(-T * 0.00167224080267559) + - 0.258 * exp(-T * 4.7614512903533e-05) + exp(-1773 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[11] * sc[18]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[11] + g_RT[18] - g_RT[28])) * (refC) * (sc[28]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[18] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 151: CH3 + HCO (+M) <=> CH3CHO (+M) - const amrex::Real k_f = 18000000; - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 2.2e+36 * exp(-9.588 * logT - 2566.40499560407 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.3827 * exp(-T * 0.0763358778625954) + - 0.6173 * exp(-T * 0.000481231953801732) + exp(-5093 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[11] * sc[13]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[11] + g_RT[13] - g_RT[30])) * (refC) * (sc[30]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[13] -= qdot; - wdot[30] += qdot; - } - - { - // reaction 156: C2H4 (+M) <=> C2H2 + H2 (+M) - const amrex::Real k_f = - 8000000000000 * exp((0.44) * logT - (44670.543423485) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 7e+44 * exp(-9.31 * logT - 50251.2162472593 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2655 * exp(-T * 0.00555555555555556) + - 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[23]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[4] - g_RT[21] + g_RT[23])) * - (refCinv) * (sc[4] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[21] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 157: C2H4 + H (+M) <=> C2H5 (+M) - const amrex::Real k_f = - 1367 * exp((1.463) * logT - (681.858582165395) * invT); - amrex::Real Corr = mixture; - const amrex::Real redP = - Corr / k_f * 2.027e+27 * exp(-6.642 * logT - 2903.05694502743 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 1.569 * exp(-T * 0.00334448160535117) + - -0.569 * exp(-T * 0.000109325461900077) + exp(152.4 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[23]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[23] - g_RT[24])) * (refC) * (sc[24]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[23] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 171: C2H5 + H (+M) <=> C2H6 (+M) - const amrex::Real k_f = - 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3364.00341090455 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.1578 * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[24]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[24] - g_RT[25])) * (refC) * (sc[25]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[24] -= qdot; - wdot[25] += qdot; - } - - { - // reaction 179: C2H3 + C2H5 (+M) <=> C4H81 (+M) - const amrex::Real k_f = 15000000; - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 1.55e+44 * exp(-11.79 * logT - 4521.1501339225 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.802 * exp(-T * 0.000439000834101585) + - 0.198 * exp(-T * 1.66666666666667e-05) + exp(-5723.2 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[22] * sc[24]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[22] + g_RT[24] - g_RT[49])) * (refC) * (sc[49]); - const amrex::Real qdot = qf - qr; - wdot[22] -= qdot; - wdot[24] -= qdot; - wdot[49] += qdot; - } - - { - // reaction 199: H + aC3H5 (+M) <=> C3H6 (+M) - const amrex::Real k_f = 200000000; - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 1.33e+48 * exp(-12 * logT - 3003.09641818941 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.98 * exp(-T * 0.000911909538573774) + - 0.02 * exp(-T * 0.000911909538573774) + exp(-6859.5 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[34]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[34] - g_RT[36])) * (refC) * (sc[36]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[34] -= qdot; - wdot[36] += qdot; - } - - { - // reaction 207: CH3 + aC3H5 (+M) <=> C4H81 (+M) - const amrex::Real k_f = - 100000000 * exp((-0.32) * logT - (-131.993731440578) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 3.91e+48 * exp(-12.81 * logT - 3145.1041612795 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.896 * exp(-T * 0.00062266500622665) + - 0.104 * exp(-T * 1.66666666666667e-05) + exp(-6118.4 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[11] * sc[34]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[11] + g_RT[34] - g_RT[49])) * (refC) * (sc[49]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[34] -= qdot; - wdot[49] += qdot; - } - - { - // reaction 211: C3H6 + H (+M) <=> nC3H7 (+M) - const amrex::Real k_f = 13300000 * exp(-(1640.83858218945) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 6.26e+26 * exp(-6.66 * logT - 3522.51666063304 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 0.000763358778625954) + exp(-48097 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[36]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[36] - g_RT[37])) * (refC) * (sc[37]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[36] -= qdot; - wdot[37] += qdot; - } - - { - // reaction 212: C3H6 + H (+M) <=> iC3H7 (+M) - const amrex::Real k_f = 13300000 * exp(-(784.917355322202) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 8.7e+30 * exp(-7.5 * logT - 2376.08845259672 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 0.00154942671211652) + exp(-6844.3 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[36]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[36] - g_RT[38])) * (refC) * (sc[38]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[36] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 279: C6H12 + H (+M) <=> C3H6 + nC3H7 (+M) - const amrex::Real k_f = 13300000 * exp(-(784.917355322202) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 8.7e+30 * exp(-7.5 * logT - 2376.08845259672 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 0.00154942671211652) + exp(-6844.3 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[52]); - const amrex::Real qr = Corr * k_f * - exp(-(g_RT[0] - g_RT[36] - g_RT[37] + g_RT[52])) * - (sc[36] * sc[37]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[36] += qdot; - wdot[37] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 282: C5H10 + H (+M) <=> C2H5 + C3H6 (+M) - const amrex::Real k_f = 13300000 * exp(-(784.917355322202) * invT); - amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + - sc[19] + (2) * sc[25]; - const amrex::Real redP = - Corr / k_f * 8.7e+30 * exp(-7.5 * logT - 2376.08845259672 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 0.00154942671211652) + exp(-6844.3 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[54]); - const amrex::Real qr = Corr * k_f * - exp(-(g_RT[0] - g_RT[24] - g_RT[36] + g_RT[54])) * - (sc[24] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[24] += qdot; - wdot[36] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 24: CO + O (+M) <=> CO2 (+M) - const amrex::Real k_f = 13620 * exp(-(1199.66853127845) * invT); - amrex::Real Corr = - mixture + sc[4] + (11) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; - const amrex::Real redP = - Corr / k_f * 1173000000000 * exp(-2.79 * logT - 2108.98104638758 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[1] * sc[18]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[18] - g_RT[19])) * (refC) * (sc[19]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[18] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 4: 2 H + M <=> H2 + M - const amrex::Real k_f = 1780000 * exp((-1) * logT); - const amrex::Real Corr = - mixture + (-1) * sc[4] + (-1) * sc[5] + (-1) * sc[19]; - const amrex::Real qf = Corr * k_f * ((sc[0] * sc[0])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC) * (sc[4]); - const amrex::Real qdot = qf - qr; - wdot[0] -= 2.000000 * qdot; - wdot[4] += qdot; - } - - { - // reaction 5: 2 H + H2O <=> H2 + H2O - const amrex::Real k_f = 56240000 * exp((-1.25) * logT); - const amrex::Real qf = k_f * ((sc[0] * sc[0]) * sc[5]); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC) * (sc[4] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] -= 2.000000 * qdot; - wdot[4] += qdot; - } - - { - // reaction 6: H + OH + M <=> H2O + M - const amrex::Real k_f = 44000000000 * exp((-2) * logT); - const amrex::Real Corr = - mixture + sc[4] + (5.3) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[2]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[5])) * (refC) * (sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] -= qdot; - wdot[5] += qdot; - } - - { - // reaction 7: H + O + M <=> OH + M - const amrex::Real k_f = 9428000 * exp((-1) * logT); - const amrex::Real Corr = - mixture + sc[4] + (11) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[1]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[1] - g_RT[2])) * (refC) * (sc[2]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] -= qdot; - wdot[2] += qdot; - } - - { - // reaction 8: 2 O + M <=> O2 + M - const amrex::Real k_f = 120000 * exp((-1) * logT); - const amrex::Real Corr = mixture + (1.4) * sc[4] + (14.4) * sc[5] + - (0.75) * sc[18] + (2.6) * sc[19]; - const amrex::Real qf = Corr * k_f * ((sc[1] * sc[1])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[1] - g_RT[7])) * (refC) * (sc[7]); - const amrex::Real qdot = qf - qr; - wdot[1] -= 2.000000 * qdot; - wdot[7] += qdot; - } - - { - // reaction 32: HCO + M <=> CO + H + M - const amrex::Real k_f = - 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); - const amrex::Real Corr = - mixture + sc[4] + (-1) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; - const amrex::Real qf = Corr * k_f * (sc[13]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] + g_RT[13] - g_RT[18])) * - (refCinv) * (sc[0] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[13] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 33: HCO + H2O <=> CO + H + H2O - const amrex::Real k_f = - 2244000000000 * exp((-1) * logT - (8554.68331868023) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[13]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[13] - g_RT[18])) * - (refCinv) * (sc[0] * sc[5] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[13] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 0: H + O2 <=> O + OH - const amrex::Real k_f = - 26440000000 * exp((-0.671) * logT - (8575.31520197823) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[7]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[2] + g_RT[7])) * (sc[1] * sc[2]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[2] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 1: H2 + O <=> H + OH - const amrex::Real k_f = - 0.04589 * exp((2.7) * logT - (3150.13632793755) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[4]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[2] + g_RT[4])) * (sc[0] * sc[2]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[4] -= qdot; - } - - { - // reaction 2: H2 + OH <=> H + H2O - const amrex::Real k_f = - 173.4 * exp((1.51) * logT - (1726.03316371019) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[4]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[4] - g_RT[5])) * (sc[0] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - } - - { - // reaction 3: 2 OH <=> H2O + O - const amrex::Real k_f = - 0.03973 * exp((2.4) * logT - (-1061.78716484796) * invT); - const amrex::Real qf = k_f * ((sc[2] * sc[2])); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[2] - g_RT[5])) * (sc[1] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= 2.000000 * qdot; - wdot[5] += qdot; - } - - { - // reaction 10: H2 + O2 <=> H + HO2 - const amrex::Real k_f = - 0.5916 * exp((2.433) * logT - (26923.0980538841) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[7]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] - g_RT[3] + g_RT[4] + g_RT[7])) * (sc[0] * sc[3]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[7] -= qdot; - } - - { - // reaction 12: H + HO2 <=> H2O + O - const amrex::Real k_f = 3970000 * exp(-(337.658382754967) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[3]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[3] - g_RT[5])) * (sc[1] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[3] -= qdot; - wdot[5] += qdot; - } - - { - // reaction 13: H + HO2 <=> 2 OH - const amrex::Real k_f = 74850000 * exp(-(148.448916412392) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[3]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - 2.000000 * g_RT[2] + g_RT[3])) * ((sc[2] * sc[2])); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += 2.000000 * qdot; - wdot[3] -= qdot; - } - - { - // reaction 14: HO2 + O <=> O2 + OH - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[1] * sc[3]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[7])) * (sc[2] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[7] += qdot; - } - - { - // reaction 15: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = 23750000 * exp(-(-251.60833290236) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[3]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[5] - g_RT[7])) * (sc[5] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[7] += qdot; - } - - { - // reaction 16: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = 10000000000 * exp(-(8720.74481839579) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[3]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[5] - g_RT[7])) * (sc[5] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[7] += qdot; - } - - { - // reaction 17: 2 HO2 <=> H2O2 + O2 - const amrex::Real k_f = 130000 * exp(-(-820.243165261693) * invT); - const amrex::Real qf = k_f * ((sc[3] * sc[3])); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[3] - g_RT[6] - g_RT[7])) * (sc[6] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[3] -= 2.000000 * qdot; - wdot[6] += qdot; - wdot[7] += qdot; - } - - { - // reaction 18: 2 HO2 <=> H2O2 + O2 - const amrex::Real k_f = 365800000 * exp(-(6038.59998965664) * invT); - const amrex::Real qf = k_f * ((sc[3] * sc[3])); - const amrex::Real qr = - k_f * exp(-(2.000000 * g_RT[3] - g_RT[6] - g_RT[7])) * (sc[6] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[3] -= 2.000000 * qdot; - wdot[6] += qdot; - wdot[7] += qdot; - } - - { - // reaction 19: H + H2O2 <=> H2 + HO2 - const amrex::Real k_f = 6.05 * exp((2) * logT - (2616.72666218454) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[4] + g_RT[6])) * (sc[3] * sc[4]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[3] += qdot; - wdot[4] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 20: H + H2O2 <=> H2O + OH - const amrex::Real k_f = 24100000 * exp(-(1997.77016324474) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[5] + g_RT[6])) * (sc[2] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[5] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 21: H2O2 + O <=> HO2 + OH - const amrex::Real k_f = 9.63 * exp((2) * logT - (1997.77016324474) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[3] + g_RT[6])) * (sc[2] * sc[3]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[3] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 22: H2O2 + OH <=> H2O + HO2 - const amrex::Real k_f = 2000000 * exp(-(214.873516298615) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[5] + g_RT[6])) * (sc[3] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[5] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 23: H2O2 + OH <=> H2O + HO2 - const amrex::Real k_f = - 2.67e+35 * exp((-7) * logT - (18920.9466342575) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[5] + g_RT[6])) * (sc[3] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[5] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 25: CO + OH <=> CO2 + H - const amrex::Real k_f = - 800000 * exp((0.14) * logT - (3699.6489269963) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[18]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[18] - g_RT[19])) * (sc[0] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[18] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 26: CO + OH <=> CO2 + H - const amrex::Real k_f = - 87840 * exp((0.03) * logT - (-8.05146665287551) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[18]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[18] - g_RT[19])) * (sc[0] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[18] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 27: CO + HO2 <=> CO2 + OH - const amrex::Real k_f = 30100000 * exp(-(11573.9833135086) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[18]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[18] - g_RT[19])) * (sc[2] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[18] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 28: H + HCO <=> CO + H2 - const amrex::Real k_f = 120000000; - const amrex::Real qf = k_f * (sc[0] * sc[13]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[13] - g_RT[18])) * (sc[4] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[13] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 29: HCO + O <=> CO + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[1] * sc[13]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[13] - g_RT[18])) * (sc[2] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[13] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 30: HCO + O <=> CO2 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[1] * sc[13]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[13] - g_RT[19])) * (sc[0] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[13] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 31: HCO + OH <=> CO + H2O - const amrex::Real k_f = 30200000; - const amrex::Real qf = k_f * (sc[2] * sc[13]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[13] - g_RT[18])) * (sc[5] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[13] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 34: HCO + O2 <=> CO + HO2 - const amrex::Real k_f = - 12040 * exp((0.807) * logT - (-365.838516040031) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[13]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[13] - g_RT[18])) * (sc[3] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[13] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 35: CH + O <=> CO + H - const amrex::Real k_f = 57000000; - const amrex::Real qf = k_f * (sc[1] * sc[8]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[8] - g_RT[18])) * (sc[0] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[8] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 36: CH + OH <=> H + HCO - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[8]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[8] - g_RT[13])) * (sc[0] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[8] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 37: CH + H2 <=> CH2 + H - const amrex::Real k_f = - 110.7 * exp((1.79) * logT - (840.371831893882) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[8]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[8] - g_RT[9])) * (sc[0] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[8] -= qdot; - wdot[9] += qdot; - } - - { - // reaction 38: CH + H2O <=> CH2O + H - const amrex::Real k_f = 5710000 * exp(-(-379.928582682563) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[8]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[8] - g_RT[14])) * (sc[0] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[5] -= qdot; - wdot[8] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 39: CH + O2 <=> HCO + O - const amrex::Real k_f = 33000000; - const amrex::Real qf = k_f * (sc[7] * sc[8]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[8] - g_RT[13])) * (sc[1] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= qdot; - wdot[8] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 40: CH + CO2 <=> CO + HCO - const amrex::Real k_f = 3400000 * exp(-(347.219499405257) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[19]); - const amrex::Real qr = k_f * - exp(-(g_RT[8] - g_RT[13] - g_RT[18] + g_RT[19])) * - (sc[13] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[13] += qdot; - wdot[18] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 41: CH2 + O <=> H + HCO - const amrex::Real k_f = 80000000; - const amrex::Real qf = k_f * (sc[1] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[9] - g_RT[13])) * (sc[0] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[9] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 42: CH2 + OH <=> CH2O + H - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[2] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[9] - g_RT[14])) * (sc[0] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[9] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 43: CH2 + OH <=> CH + H2O - const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[9]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[8] + g_RT[9])) * (sc[5] * sc[8]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[8] += qdot; - wdot[9] -= qdot; - } - - { - // reaction 44: CH2 + H2 <=> CH3 + H - const amrex::Real k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[9] - g_RT[11])) * (sc[0] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[9] -= qdot; - wdot[11] += qdot; - } - - { - // reaction 45: CH2 + O2 <=> HCO + OH - const amrex::Real k_f = 10600000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[9] - g_RT[13])) * (sc[2] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[7] -= qdot; - wdot[9] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 46: CH2 + O2 <=> CO2 + 2 H - const amrex::Real k_f = 2640000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-2.000000 * g_RT[0] + g_RT[7] + g_RT[9] - g_RT[19])) * - (refCinv) * ((sc[0] * sc[0]) * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[7] -= qdot; - wdot[9] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 47: CH2 + HO2 <=> CH2O + OH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[3] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[14])) * (sc[2] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[9] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 49: CH2* + N2 <=> CH2 + N2 - const amrex::Real k_f = 15000000 * exp(-(301.929999482832) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[55]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] + g_RT[55] - g_RT[55])) * - (sc[9] * sc[55]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[55] -= qdot; - wdot[55] += qdot; - } - - { - // reaction 50: CH2* + H <=> CH + H2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[0] * sc[10]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[8] + g_RT[10])) * (sc[4] * sc[8]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[8] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 51: CH2* + OH <=> CH2O + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[10] - g_RT[14])) * (sc[0] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[10] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 52: CH2* + H2 <=> CH3 + H - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[4] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[10] - g_RT[11])) * (sc[0] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[10] -= qdot; - wdot[11] += qdot; - } - - { - // reaction 53: CH2* + O2 <=> CO + H + OH - const amrex::Real k_f = 28000000; - const amrex::Real qf = k_f * (sc[7] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] - g_RT[2] + g_RT[7] + g_RT[10] - g_RT[18])) * - (refCinv) * (sc[0] * sc[2] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] += qdot; - wdot[7] -= qdot; - wdot[10] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 54: CH2* + O2 <=> CO + H2O - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[7] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[5] + g_RT[7] + g_RT[10] - g_RT[18])) * (sc[5] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[7] -= qdot; - wdot[10] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 56: CH2* + H2O <=> CH2 + H2O - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[5] * sc[10]); - const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[9] + g_RT[10])) * (sc[5] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 57: CH2* + CO <=> CH2 + CO - const amrex::Real k_f = 9000000; - const amrex::Real qf = k_f * (sc[10] * sc[18]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] + g_RT[18] - g_RT[18])) * - (sc[9] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[18] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 58: CH2* + CO2 <=> CH2 + CO2 - const amrex::Real k_f = 7000000; - const amrex::Real qf = k_f * (sc[10] * sc[19]); - const amrex::Real qr = k_f * - exp(-(-g_RT[9] + g_RT[10] + g_RT[19] - g_RT[19])) * - (sc[9] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[19] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 59: CH2* + CO2 <=> CH2O + CO - const amrex::Real k_f = 14000000; - const amrex::Real qf = k_f * (sc[10] * sc[19]); - const amrex::Real qr = k_f * - exp(-(g_RT[10] - g_RT[14] - g_RT[18] + g_RT[19])) * - (sc[14] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[14] += qdot; - wdot[18] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 62: CH2O + H <=> H2 + HCO - const amrex::Real k_f = - 23000 * exp((1.05) * logT - (1648.03458051046) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[14]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[13] + g_RT[14])) * (sc[4] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 63: CH2O + O <=> HCO + OH - const amrex::Real k_f = 39000000 * exp(-(1781.38699694871) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[14]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[13] + g_RT[14])) * (sc[2] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 64: CH2O + OH <=> H2O + HCO - const amrex::Real k_f = - 3430 * exp((1.18) * logT - (-224.93784961471) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[14]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[13] + g_RT[14])) * (sc[5] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 65: CH2O + O2 <=> HCO + HO2 - const amrex::Real k_f = 100000000 * exp(-(20128.6666321888) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[13] + g_RT[14])) * (sc[3] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 66: CH2O + HO2 <=> H2O2 + HCO - const amrex::Real k_f = 1000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[14]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[13] + g_RT[14])) * (sc[6] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 67: CH + CH2O <=> CH2CO + H - const amrex::Real k_f = 94600000 * exp(-(-259.156582889431) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[14] - g_RT[27])) * (sc[0] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[8] -= qdot; - wdot[14] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 69: CH3 + O <=> CH2O + H - const amrex::Real k_f = 84300000; - const amrex::Real qf = k_f * (sc[1] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[11] - g_RT[14])) * (sc[0] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[11] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 71: CH3 + OH <=> CH2 + H2O - const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[11]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[9] + g_RT[11])) * (sc[5] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[11] -= qdot; - } - - { - // reaction 72: CH3 + OH <=> CH2* + H2O - const amrex::Real k_f = 25010000; - const amrex::Real qf = k_f * (sc[2] * sc[11]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[10] + g_RT[11])) * (sc[5] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[10] += qdot; - wdot[11] -= qdot; - } - - { - // reaction 73: CH3 + O2 <=> CH3O + O - const amrex::Real k_f = 30830000 * exp(-(14492.6399751759) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[11] - g_RT[15])) * (sc[1] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= qdot; - wdot[11] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 74: CH3 + O2 <=> CH2O + OH - const amrex::Real k_f = 36000 * exp(-(4498.75699229419) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[11] - g_RT[14])) * (sc[2] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[7] -= qdot; - wdot[11] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 75: CH3 + HO2 <=> CH4 + O2 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[3] * sc[11]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[11] - g_RT[12])) * (sc[7] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[7] += qdot; - wdot[11] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 76: CH3 + HO2 <=> CH3O + OH - const amrex::Real k_f = 13400000; - const amrex::Real qf = k_f * (sc[3] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[11] - g_RT[15])) * (sc[2] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[11] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 77: CH + CH3 <=> C2H3 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[8] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[11] - g_RT[22])) * (sc[0] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[8] -= qdot; - wdot[11] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 78: CH3 + HCO <=> CH4 + CO - const amrex::Real k_f = 8480000; - const amrex::Real qf = k_f * (sc[11] * sc[13]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[12] + g_RT[13] - g_RT[18])) * - (sc[12] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 79: CH2O + CH3 <=> CH4 + HCO - const amrex::Real k_f = - 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[14]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[13] + g_RT[14])) * - (sc[12] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } - - { - // reaction 80: CH2 + CH3 <=> C2H4 + H - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[9] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[11] - g_RT[23])) * (sc[0] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[9] -= qdot; - wdot[11] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 82: 2 CH3 <=> C2H5 + H - const amrex::Real k_f = - 4990000 * exp((0.1) * logT - (5334.09665753003) * invT); - const amrex::Real qf = k_f * ((sc[11] * sc[11])); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + 2.000000 * g_RT[11] - g_RT[24])) * - (sc[0] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[11] -= 2.000000 * qdot; - wdot[24] += qdot; - } - - { - // reaction 83: CH3 + HCCO <=> C2H4 + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[11] * sc[26]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[18] - g_RT[23] + g_RT[26])) * - (sc[18] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[18] += qdot; - wdot[23] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 84: CH3O + H <=> CH2O + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[0] * sc[15]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] + g_RT[15])) * (sc[4] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[14] += qdot; - wdot[15] -= qdot; - } - - { - // reaction 85: CH3O + H <=> CH3 + OH - const amrex::Real k_f = 32000000; - const amrex::Real qf = k_f * (sc[0] * sc[15]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[11] + g_RT[15])) * (sc[2] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[11] += qdot; - wdot[15] -= qdot; - } - - { - // reaction 86: CH3O + H <=> CH2* + H2O - const amrex::Real k_f = 16000000; - const amrex::Real qf = k_f * (sc[0] * sc[15]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[10] + g_RT[15])) * (sc[5] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[5] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; - } - - { - // reaction 87: CH3O + OH <=> CH2O + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[2] * sc[15]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[14] + g_RT[15])) * (sc[5] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[14] += qdot; - wdot[15] -= qdot; - } - - { - // reaction 88: CH3O + O2 <=> CH2O + HO2 - const amrex::Real k_f = - 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[15]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[14] + g_RT[15])) * (sc[3] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[14] += qdot; - wdot[15] -= qdot; - } - - { - // reaction 89: CH2OH + H <=> CH2O + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[0] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] + g_RT[16])) * (sc[4] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 90: CH2OH + H <=> CH3 + OH - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[0] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[11] + g_RT[16])) * (sc[2] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[11] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 91: CH2OH + H <=> CH2* + H2O - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[0] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[10] + g_RT[16])) * (sc[5] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[5] += qdot; - wdot[10] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 92: CH2OH + O2 <=> CH2O + HO2 - const amrex::Real k_f = 18000000 * exp(-(452.894999224248) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[16]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[14] + g_RT[16])) * (sc[3] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 93: CH4 + H <=> CH3 + H2 - const amrex::Real k_f = - 660 * exp((1.62) * logT - (5454.86865732316) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[12]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[11] + g_RT[12])) * (sc[4] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 94: CH4 + O <=> CH3 + OH - const amrex::Real k_f = - 1020 * exp((1.5) * logT - (4327.66332592059) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[12]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[11] + g_RT[12])) * (sc[2] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 95: CH4 + OH <=> CH3 + H2O - const amrex::Real k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[12]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[11] + g_RT[12])) * (sc[5] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 96: CH + CH4 <=> C2H4 + H - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[8] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[12] - g_RT[23])) * (sc[0] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[8] -= qdot; - wdot[12] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 97: CH2 + CH4 <=> 2 CH3 - const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[12]); - const amrex::Real qr = k_f * - exp(-(g_RT[9] - 2.000000 * g_RT[11] + g_RT[12])) * - ((sc[11] * sc[11])); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[11] += 2.000000 * qdot; - wdot[12] -= qdot; - } - - { - // reaction 98: CH2* + CH4 <=> 2 CH3 - const amrex::Real k_f = 16000000 * exp(-(-286.83349950869) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[12]); - const amrex::Real qr = k_f * - exp(-(g_RT[10] - 2.000000 * g_RT[11] + g_RT[12])) * - ((sc[11] * sc[11])); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[11] += 2.000000 * qdot; - wdot[12] -= qdot; - } - - { - // reaction 99: CH3OH + H <=> CH2OH + H2 - const amrex::Real k_f = 17 * exp((2.1) * logT - (2450.66516246898) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[16] + g_RT[17])) * (sc[4] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 100: CH3OH + H <=> CH3O + H2 - const amrex::Real k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[15] + g_RT[17])) * (sc[4] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[15] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 101: CH3OH + O <=> CH2OH + OH - const amrex::Real k_f = - 0.388 * exp((2.5) * logT - (1559.97166399463) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[16] + g_RT[17])) * (sc[2] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 102: CH3OH + OH <=> CH2OH + H2O - const amrex::Real k_f = 1.44 * exp((2) * logT - (-422.701999275965) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[16] + g_RT[17])) * (sc[5] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 103: CH3OH + OH <=> CH3O + H2O - const amrex::Real k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[15] + g_RT[17])) * (sc[5] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[15] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 104: C2H + O <=> CH + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[1] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[8] - g_RT[18] + g_RT[20])) * (sc[8] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[8] += qdot; - wdot[18] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 105: C2H + OH <=> H + HCCO - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[2] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[20] - g_RT[26])) * (sc[0] * sc[26]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[20] -= qdot; - wdot[26] += qdot; - } - - { - // reaction 106: C2H + O2 <=> CO + HCO - const amrex::Real k_f = 50000000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[20]); - const amrex::Real qr = k_f * - exp(-(g_RT[7] - g_RT[13] - g_RT[18] + g_RT[20])) * - (sc[13] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[13] += qdot; - wdot[18] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 107: C2H + H2 <=> C2H2 + H - const amrex::Real k_f = - 0.49 * exp((2.5) * logT - (281.801332850643) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[20] - g_RT[21])) * (sc[0] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[20] -= qdot; - wdot[21] += qdot; - } - - { - // reaction 108: H + HCCO <=> CH2* + CO - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[0] * sc[26]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[10] - g_RT[18] + g_RT[26])) * - (sc[10] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[10] += qdot; - wdot[18] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 109: HCCO + O <=> 2 CO + H - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[1] * sc[26]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - 2.000000 * g_RT[18] + g_RT[26])) * - (refCinv) * (sc[0] * (sc[18] * sc[18])); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[18] += 2.000000 * qdot; - wdot[26] -= qdot; - } - - { - // reaction 110: HCCO + O2 <=> 2 CO + OH - const amrex::Real k_f = 1600000 * exp(-(429.747032597231) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[26]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[7] - 2.000000 * g_RT[18] + g_RT[26])) * - (refCinv) * (sc[2] * (sc[18] * sc[18])); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[7] -= qdot; - wdot[18] += 2.000000 * qdot; - wdot[26] -= qdot; - } - - { - // reaction 112: C2H2 + O <=> C2H + OH - const amrex::Real k_f = - 46000000000000 * exp((-1.41) * logT - (14568.1224750466) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[21]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[20] + g_RT[21])) * (sc[2] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[20] += qdot; - wdot[21] -= qdot; - } - - { - // reaction 113: C2H2 + O <=> CH2 + CO - const amrex::Real k_f = 4.08 * exp((2) * logT - (956.111665028967) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[21]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[18] + g_RT[21])) * (sc[9] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += qdot; - wdot[18] += qdot; - wdot[21] -= qdot; - } - - { - // reaction 114: C2H2 + O <=> H + HCCO - const amrex::Real k_f = 16.32 * exp((2) * logT - (956.111665028967) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[21]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[21] - g_RT[26])) * (sc[0] * sc[26]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[21] -= qdot; - wdot[26] += qdot; - } - - { - // reaction 115: C2H2 + OH <=> CH2CO + H - const amrex::Real k_f = - 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[21]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[21] - g_RT[27])) * (sc[0] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[21] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 116: C2H2 + OH <=> CH2CO + H - const amrex::Real k_f = - 0.504 * exp((2.3) * logT - (6793.42498836372) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[21]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[21] - g_RT[27])) * (sc[0] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[21] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 117: C2H2 + OH <=> C2H + H2O - const amrex::Real k_f = 33.7 * exp((2) * logT - (7045.03332126608) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[21]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[20] + g_RT[21])) * (sc[5] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[20] += qdot; - wdot[21] -= qdot; - } - - { - // reaction 118: C2H2 + HCO <=> C2H3 + CO - const amrex::Real k_f = 10 * exp((2) * logT - (3019.29999482832) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[21]); - const amrex::Real qr = k_f * - exp(-(g_RT[13] - g_RT[18] + g_RT[21] - g_RT[22])) * - (sc[18] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[18] += qdot; - wdot[21] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 119: C2H2 + CH2 <=> C3H3 + H - const amrex::Real k_f = 12000000 * exp(-(3331.29432762724) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[21]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[21] - g_RT[31])) * (sc[0] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[9] -= qdot; - wdot[21] -= qdot; - wdot[31] += qdot; - } - - { - // reaction 120: C2H2 + CH2* <=> C3H3 + H - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[10] * sc[21]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[10] + g_RT[21] - g_RT[31])) * - (sc[0] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[10] -= qdot; - wdot[21] -= qdot; - wdot[31] += qdot; - } - - { - // reaction 121: C2H + C2H2 <=> C4H2 + H - const amrex::Real k_f = 96000000; - const amrex::Real qf = k_f * (sc[20] * sc[21]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[20] + g_RT[21] - g_RT[40])) * - (sc[0] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[20] -= qdot; - wdot[21] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 122: C2H2 + CH3 <=> H + pC3H4 - const amrex::Real k_f = 2560 * exp((1.1) * logT - (6865.8881882396) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[21]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[11] + g_RT[21] - g_RT[32])) * - (sc[0] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[11] -= qdot; - wdot[21] -= qdot; - wdot[32] += qdot; - } - - { - // reaction 123: C2H2 + CH3 <=> H + aC3H4 - const amrex::Real k_f = - 5140 * exp((0.86) * logT - (11147.758797572) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[21]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[11] + g_RT[21] - g_RT[33])) * - (sc[0] * sc[33]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[11] -= qdot; - wdot[21] -= qdot; - wdot[33] += qdot; - } - - { - // reaction 125: CH2CO + H <=> H2 + HCCO - const amrex::Real k_f = 50000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[27]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[26] + g_RT[27])) * (sc[4] * sc[26]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[26] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 126: CH2CO + H <=> CH3 + CO - const amrex::Real k_f = - 1500 * exp((1.43) * logT - (1353.6528310147) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[27]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[11] - g_RT[18] + g_RT[27])) * - (sc[11] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[11] += qdot; - wdot[18] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 127: CH2CO + OH <=> H2O + HCCO - const amrex::Real k_f = 7500000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[27]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[26] + g_RT[27])) * (sc[5] * sc[26]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[26] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 129: C2H3 + H <=> C2H2 + H2 - const amrex::Real k_f = 90000000; - const amrex::Real qf = k_f * (sc[0] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[21] + g_RT[22])) * (sc[4] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[21] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 130: C2H3 + O <=> CH2CO + H - const amrex::Real k_f = 48000000; - const amrex::Real qf = k_f * (sc[1] * sc[22]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[22] - g_RT[27])) * (sc[0] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[22] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 131: C2H3 + O <=> CH3 + CO - const amrex::Real k_f = 48000000; - const amrex::Real qf = k_f * (sc[1] * sc[22]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[11] - g_RT[18] + g_RT[22])) * - (sc[11] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[11] += qdot; - wdot[18] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 132: C2H3 + OH <=> C2H2 + H2O - const amrex::Real k_f = 30110000; - const amrex::Real qf = k_f * (sc[2] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[21] + g_RT[22])) * (sc[5] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[21] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 133: C2H3 + O2 <=> C2H2 + HO2 - const amrex::Real k_f = - 1.34 * exp((1.61) * logT - (-192.93326966953) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[22]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[21] + g_RT[22])) * (sc[3] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[21] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 134: C2H3 + O2 <=> CH2CHO + O - const amrex::Real k_f = - 300000 * exp((0.29) * logT - (5.53538332385192) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[22]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[22] - g_RT[29])) * (sc[1] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[7] -= qdot; - wdot[22] -= qdot; - wdot[29] += qdot; - } - - { - // reaction 135: C2H3 + O2 <=> CH2O + HCO - const amrex::Real k_f = - 46000000000 * exp((-1.39) * logT - (508.248832462767) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[22]); - const amrex::Real qr = k_f * - exp(-(g_RT[7] - g_RT[13] - g_RT[14] + g_RT[22])) * - (sc[13] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[13] += qdot; - wdot[14] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 136: C2H3 + HO2 <=> CH2CHO + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[3] * sc[22]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[22] - g_RT[29])) * (sc[2] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[22] -= qdot; - wdot[29] += qdot; - } - - { - // reaction 137: C2H3 + HCO <=> C2H4 + CO - const amrex::Real k_f = 90330000; - const amrex::Real qf = k_f * (sc[13] * sc[22]); - const amrex::Real qr = k_f * - exp(-(g_RT[13] - g_RT[18] + g_RT[22] - g_RT[23])) * - (sc[18] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[18] += qdot; - wdot[22] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 138: C2H3 + HCO <=> C2H3CHO - const amrex::Real k_f = 18000000; - const amrex::Real qf = k_f * (sc[13] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[13] + g_RT[22] - g_RT[39])) * (refC) * (sc[39]); - const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[22] -= qdot; - wdot[39] += qdot; - } - - { - // reaction 140: C2H3 + CH3 <=> H + aC3H5 - const amrex::Real k_f = - 1.5e+18 * exp((-2.83) * logT - (9368.88788395227) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[22]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[11] + g_RT[22] - g_RT[34])) * - (sc[0] * sc[34]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[11] -= qdot; - wdot[22] -= qdot; - wdot[34] += qdot; - } - - { - // reaction 141: CH2CHO <=> CH3 + CO - const amrex::Real k_f = - 7.8e+41 * exp((-9.147) * logT - (23600.8616262414) * invT); - const amrex::Real qf = k_f * (sc[29]); - const amrex::Real qr = k_f * exp(-(-g_RT[11] - g_RT[18] + g_RT[29])) * - (refCinv) * (sc[11] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[18] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 142: CH2CHO + H <=> CH3CO + H - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[0] * sc[29]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[28] + g_RT[29])) * (sc[0] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[0] += qdot; - wdot[28] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 143: CH2CHO + H <=> CH3 + HCO - const amrex::Real k_f = 90000000; - const amrex::Real qf = k_f * (sc[0] * sc[29]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[11] - g_RT[13] + g_RT[29])) * - (sc[11] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[11] += qdot; - wdot[13] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 144: CH2CHO + H <=> CH2CO + H2 - const amrex::Real k_f = 20000000 * exp(-(2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[29]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[27] + g_RT[29])) * (sc[4] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[27] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 145: CH2CHO + OH <=> CH2CO + H2O - const amrex::Real k_f = 10000000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[29]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[27] + g_RT[29])) * (sc[5] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[27] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 146: CH2CHO + O2 <=> CH2CO + HO2 - const amrex::Real k_f = 140000; - const amrex::Real qf = k_f * (sc[7] * sc[29]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[27] + g_RT[29])) * (sc[3] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[27] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 147: CH2CHO + O2 <=> CH2O + CO + OH - const amrex::Real k_f = 18000; - const amrex::Real qf = k_f * (sc[7] * sc[29]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[7] - g_RT[14] - g_RT[18] + g_RT[29])) * - (refCinv) * (sc[2] * sc[14] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[7] -= qdot; - wdot[14] += qdot; - wdot[18] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 149: CH3CO + H <=> CH3 + HCO - const amrex::Real k_f = 96000000; - const amrex::Real qf = k_f * (sc[0] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[11] - g_RT[13] + g_RT[28])) * - (sc[11] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[11] += qdot; - wdot[13] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 150: CH3CO + HO2 <=> CH3 + CO2 + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[28]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[19] + g_RT[28])) * - (refCinv) * (sc[2] * sc[11] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[19] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 152: CH3CHO + H <=> CH3CO + H2 - const amrex::Real k_f = - 4100 * exp((1.16) * logT - (1207.71999793133) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[30]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[28] + g_RT[30])) * (sc[4] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[28] += qdot; - wdot[30] -= qdot; - } - - { - // reaction 153: CH3CHO + OH <=> CH3CO + H2O - const amrex::Real k_f = - 23500 * exp((0.73) * logT - (-558.570499043239) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[30]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[28] + g_RT[30])) * (sc[5] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[28] += qdot; - wdot[30] -= qdot; - } - - { - // reaction 154: CH3 + CH3CHO <=> CH3CO + CH4 - const amrex::Real k_f = - 2e-12 * exp((5.6) * logT - (1237.91299787961) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[30]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[28] + g_RT[30])) * - (sc[12] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[28] += qdot; - wdot[30] -= qdot; - } - - { - // reaction 155: CH3CHO + O2 <=> CH3CO + HO2 - const amrex::Real k_f = 30000000 * exp(-(19675.7716329645) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[30]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[28] + g_RT[30])) * (sc[3] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[28] += qdot; - wdot[30] -= qdot; - } - - { - // reaction 158: C2H4 + H <=> C2H3 + H2 - const amrex::Real k_f = - 50.7 * exp((1.9) * logT - (6516.65582217112) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[22] + g_RT[23])) * (sc[4] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[22] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 159: C2H4 + O <=> C2H3 + OH - const amrex::Real k_f = - 15.1 * exp((1.9) * logT - (1882.03033010965) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[22] + g_RT[23])) * (sc[2] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[22] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 160: C2H4 + O <=> CH3 + HCO - const amrex::Real k_f = - 19.2 * exp((1.83) * logT - (110.707666477038) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[23]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[11] - g_RT[13] + g_RT[23])) * - (sc[11] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[11] += qdot; - wdot[13] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 161: C2H4 + O <=> CH2 + CH2O - const amrex::Real k_f = - 0.384 * exp((1.83) * logT - (110.707666477038) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[14] + g_RT[23])) * (sc[9] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 162: C2H4 + OH <=> C2H3 + H2O - const amrex::Real k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[22] + g_RT[23])) * (sc[5] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[22] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 163: C2H4 + HCO <=> C2H5 + CO - const amrex::Real k_f = 10 * exp((2) * logT - (4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[23]); - const amrex::Real qr = k_f * - exp(-(g_RT[13] - g_RT[18] + g_RT[23] - g_RT[24])) * - (sc[18] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[18] += qdot; - wdot[23] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 164: C2H4 + CH <=> H + aC3H4 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[8] * sc[23]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[23] - g_RT[33])) * (sc[0] * sc[33]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[8] -= qdot; - wdot[23] -= qdot; - wdot[33] += qdot; - } - - { - // reaction 165: C2H4 + CH <=> H + pC3H4 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[8] * sc[23]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[23] - g_RT[32])) * (sc[0] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[8] -= qdot; - wdot[23] -= qdot; - wdot[32] += qdot; - } - - { - // reaction 166: C2H4 + CH2 <=> H + aC3H5 - const amrex::Real k_f = 20000000 * exp(-(3019.29999482832) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[23]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[23] - g_RT[34])) * (sc[0] * sc[34]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[9] -= qdot; - wdot[23] -= qdot; - wdot[34] += qdot; - } - - { - // reaction 167: C2H4 + CH2* <=> H + aC3H5 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[10] * sc[23]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[10] + g_RT[23] - g_RT[34])) * - (sc[0] * sc[34]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[10] -= qdot; - wdot[23] -= qdot; - wdot[34] += qdot; - } - - { - // reaction 168: C2H4 + CH3 <=> C2H3 + CH4 - const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[23]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[22] + g_RT[23])) * - (sc[12] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[22] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 169: C2H4 + CH3 <=> nC3H7 - const amrex::Real k_f = 330000 * exp(-(3874.76832669634) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[11] + g_RT[23] - g_RT[37])) * (refC) * (sc[37]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[23] -= qdot; - wdot[37] += qdot; - } - - { - // reaction 170: C2H3 + C2H4 <=> C4H7 - const amrex::Real k_f = - 7.93e+32 * exp((-8.47) * logT - (7155.74098774311) * invT); - const amrex::Real qf = k_f * (sc[22] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[22] + g_RT[23] - g_RT[48])) * (refC) * (sc[48]); - const amrex::Real qdot = qf - qr; - wdot[22] -= qdot; - wdot[23] -= qdot; - wdot[48] += qdot; - } - - { - // reaction 172: C2H5 + H <=> C2H4 + H2 - const amrex::Real k_f = 2000000; - const amrex::Real qf = k_f * (sc[0] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[23] + g_RT[24])) * (sc[4] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[23] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 173: C2H5 + O <=> CH2O + CH3 - const amrex::Real k_f = 16040000; - const amrex::Real qf = k_f * (sc[1] * sc[24]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[11] - g_RT[14] + g_RT[24])) * - (sc[11] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[11] += qdot; - wdot[14] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 174: C2H5 + O <=> CH3CHO + H - const amrex::Real k_f = 80200000; - const amrex::Real qf = k_f * (sc[1] * sc[24]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[24] - g_RT[30])) * (sc[0] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[24] -= qdot; - wdot[30] += qdot; - } - - { - // reaction 175: C2H5 + O2 <=> C2H4 + HO2 - const amrex::Real k_f = 20000; - const amrex::Real qf = k_f * (sc[7] * sc[24]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[23] + g_RT[24])) * (sc[3] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[23] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 176: C2H5 + HO2 <=> C2H6 + O2 - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[3] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[24] - g_RT[25])) * (sc[7] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[7] += qdot; - wdot[24] -= qdot; - wdot[25] += qdot; - } - - { - // reaction 177: C2H5 + HO2 <=> C2H4 + H2O2 - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[3] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[23] + g_RT[24])) * (sc[6] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[23] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 178: C2H5 + HO2 <=> CH2O + CH3 + OH - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[3] * sc[24]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[14] + g_RT[24])) * - (refCinv) * (sc[2] * sc[11] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[14] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 180: C2H3 + C2H5 <=> CH3 + aC3H5 - const amrex::Real k_f = - 3.9e+26 * exp((-5.22) * logT - (9937.0194996458) * invT); - const amrex::Real qf = k_f * (sc[22] * sc[24]); - const amrex::Real qr = k_f * - exp(-(-g_RT[11] + g_RT[22] + g_RT[24] - g_RT[34])) * - (sc[11] * sc[34]); - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[22] -= qdot; - wdot[24] -= qdot; - wdot[34] += qdot; - } - - { - // reaction 181: C2H6 + H <=> C2H5 + H2 - const amrex::Real k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[25]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[24] + g_RT[25])) * (sc[4] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[24] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 182: C2H6 + O <=> C2H5 + OH - const amrex::Real k_f = - 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[25]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[24] + g_RT[25])) * (sc[2] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[24] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 183: C2H6 + OH <=> C2H5 + H2O - const amrex::Real k_f = - 3.54 * exp((2.12) * logT - (437.798499250106) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[25]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[24] + g_RT[25])) * (sc[5] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[24] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 184: C2H6 + CH2* <=> C2H5 + CH3 - const amrex::Real k_f = 40000000 * exp(-(-276.769166192596) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[25]); - const amrex::Real qr = k_f * - exp(-(g_RT[10] - g_RT[11] - g_RT[24] + g_RT[25])) * - (sc[11] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[11] += qdot; - wdot[24] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 185: C2H6 + CH3 <=> C2H5 + CH4 - const amrex::Real k_f = - 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[25]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[24] + g_RT[25])) * - (sc[12] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[24] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 186: C3H3 + H <=> pC3H4 - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[0] * sc[31]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[31] - g_RT[32])) * (refC) * (sc[32]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[31] -= qdot; - wdot[32] += qdot; - } - - { - // reaction 187: C3H3 + O <=> C2H + CH2O - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[1] * sc[31]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[14] - g_RT[20] + g_RT[31])) * - (sc[14] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[20] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 188: C3H3 + O2 <=> CH2CO + HCO - const amrex::Real k_f = 30000 * exp(-(1443.22539752794) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[31]); - const amrex::Real qr = k_f * - exp(-(g_RT[7] - g_RT[13] - g_RT[27] + g_RT[31])) * - (sc[13] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[13] += qdot; - wdot[27] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 189: C3H3 + HO2 <=> O2 + pC3H4 - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[3] * sc[31]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[31] - g_RT[32])) * (sc[7] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[7] += qdot; - wdot[31] -= qdot; - wdot[32] += qdot; - } - - { - // reaction 190: H + aC3H4 <=> CH3CCH2 - const amrex::Real k_f = - 9.46e+36 * exp((-9.43) * logT - (5630.99449035481) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[33]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[33] - g_RT[35])) * (refC) * (sc[35]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[33] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 191: H + aC3H4 <=> aC3H5 - const amrex::Real k_f = - 1.52e+53 * exp((-13.54) * logT - (13561.1859267714) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[33]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[33] - g_RT[34])) * (refC) * (sc[34]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[33] -= qdot; - wdot[34] += qdot; - } - - { - // reaction 192: O + aC3H4 <=> C2H4 + CO - const amrex::Real k_f = 20 * exp((1.8) * logT - (503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[33]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[18] - g_RT[23] + g_RT[33])) * - (sc[18] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[18] += qdot; - wdot[23] += qdot; - wdot[33] -= qdot; - } - - { - // reaction 193: OH + aC3H4 <=> C3H3 + H2O - const amrex::Real k_f = 5.3 * exp((2) * logT - (1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[33]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[31] + g_RT[33])) * (sc[5] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[31] += qdot; - wdot[33] -= qdot; - } - - { - // reaction 194: pC3H4 <=> aC3H4 - const amrex::Real k_f = - 5.15e+60 * exp((-13.93) * logT - (45851.5929381286) * invT); - const amrex::Real qf = k_f * (sc[32]); - const amrex::Real qr = k_f * exp(-(g_RT[32] - g_RT[33])) * (sc[33]); - const amrex::Real qdot = qf - qr; - wdot[32] -= qdot; - wdot[33] += qdot; - } - - { - // reaction 195: H + pC3H4 <=> H + aC3H4 - const amrex::Real k_f = - 627000000000 * exp((-0.91) * logT - (5071.92077464577) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[32]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[32] - g_RT[33])) * (sc[0] * sc[33]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[0] += qdot; - wdot[32] -= qdot; - wdot[33] += qdot; - } - - { - // reaction 196: H + pC3H4 <=> CH3CCH2 - const amrex::Real k_f = - 1.66e+41 * exp((-10.58) * logT - (6889.03615486661) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[32]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[32] - g_RT[35])) * (refC) * (sc[35]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[32] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 197: O + pC3H4 <=> C2H4 + CO - const amrex::Real k_f = 10000000 * exp(-(1132.23749806062) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[32]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[18] - g_RT[23] + g_RT[32])) * - (sc[18] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[18] += qdot; - wdot[23] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 198: OH + pC3H4 <=> C3H3 + H2O - const amrex::Real k_f = 1 * exp((2) * logT - (50.321666580472) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[32]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[31] + g_RT[32])) * (sc[5] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[31] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 200: H + aC3H5 <=> H2 + aC3H4 - const amrex::Real k_f = 18000000; - const amrex::Real qf = k_f * (sc[0] * sc[34]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[33] + g_RT[34])) * (sc[4] * sc[33]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[33] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 201: O + aC3H5 <=> C2H3CHO + H - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[1] * sc[34]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[34] - g_RT[39])) * (sc[0] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[34] -= qdot; - wdot[39] += qdot; - } - - { - // reaction 202: OH + aC3H5 <=> C2H3CHO + 2 H - const amrex::Real k_f = - 4.2e+26 * exp((-5.16) * logT - (15159.905274033) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[34]); - const amrex::Real qr = - k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] + g_RT[34] - g_RT[39])) * - (refCinv) * ((sc[0] * sc[0]) * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[2] -= qdot; - wdot[34] -= qdot; - wdot[39] += qdot; - } - - { - // reaction 203: OH + aC3H5 <=> H2O + aC3H4 - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[2] * sc[34]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[33] + g_RT[34])) * (sc[5] * sc[33]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[33] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 204: HO2 + aC3H5 <=> C3H6 + O2 - const amrex::Real k_f = 2660000; - const amrex::Real qf = k_f * (sc[3] * sc[34]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[34] - g_RT[36])) * (sc[7] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[7] += qdot; - wdot[34] -= qdot; - wdot[36] += qdot; - } - - { - // reaction 205: HO2 + aC3H5 <=> C2H3 + CH2O + OH - const amrex::Real k_f = 6600000; - const amrex::Real qf = k_f * (sc[3] * sc[34]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[22] + g_RT[34])) * - (refCinv) * (sc[2] * sc[14] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[22] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 206: HCO + aC3H5 <=> C3H6 + CO - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[13] * sc[34]); - const amrex::Real qr = k_f * - exp(-(g_RT[13] - g_RT[18] + g_RT[34] - g_RT[36])) * - (sc[18] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[18] += qdot; - wdot[34] -= qdot; - wdot[36] += qdot; - } - - { - // reaction 208: CH3 + aC3H5 <=> CH4 + aC3H4 - const amrex::Real k_f = - 3000000 * exp((-0.32) * logT - (-65.9213832204183) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[34]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[33] + g_RT[34])) * - (sc[12] * sc[33]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[33] += qdot; - wdot[34] -= qdot; - } - - { - // reaction 209: CH3CCH2 + O2 <=> CH2O + CH3CO - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[7] * sc[35]); - const amrex::Real qr = k_f * - exp(-(g_RT[7] - g_RT[14] - g_RT[28] + g_RT[35])) * - (sc[14] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[14] += qdot; - wdot[28] += qdot; - wdot[35] -= qdot; - } - - { - // reaction 210: CH3CCH2 + HO2 <=> CH2CO + CH3 + OH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[3] * sc[35]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[27] + g_RT[35])) * - (refCinv) * (sc[2] * sc[11] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[27] += qdot; - wdot[35] -= qdot; - } - - { - // reaction 213: C3H6 + H <=> C2H4 + CH3 - const amrex::Real k_f = - 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[36]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[11] - g_RT[23] + g_RT[36])) * - (sc[11] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[11] += qdot; - wdot[23] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 214: C3H6 + H <=> H2 + aC3H5 - const amrex::Real k_f = - 0.173 * exp((2.5) * logT - (1253.00949785375) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[34] + g_RT[36])) * (sc[4] * sc[34]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[34] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 215: C3H6 + H <=> CH3CCH2 + H2 - const amrex::Real k_f = 0.4 * exp((2.5) * logT - (4926.49115822821) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[35] + g_RT[36])) * (sc[4] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 216: C3H6 + O <=> CH2CO + CH3 + H - const amrex::Real k_f = 80 * exp((1.65) * logT - (164.551849718143) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[36]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[11] - g_RT[27] + g_RT[36])) * - (refCinv) * (sc[0] * sc[11] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[11] += qdot; - wdot[27] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 217: C3H6 + O <=> C2H3CHO + 2 H - const amrex::Real k_f = 40 * exp((1.65) * logT - (164.551849718143) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[36]); - const amrex::Real qr = - k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1] + g_RT[36] - g_RT[39])) * - (refCinv) * ((sc[0] * sc[0]) * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[1] -= qdot; - wdot[36] -= qdot; - wdot[39] += qdot; - } - - { - // reaction 218: C3H6 + O <=> C2H5 + HCO - const amrex::Real k_f = - 35 * exp((1.65) * logT - (-489.126599162188) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[36]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[13] - g_RT[24] + g_RT[36])) * - (sc[13] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[13] += qdot; - wdot[24] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 219: C3H6 + O <=> OH + aC3H5 - const amrex::Real k_f = - 180000 * exp((0.7) * logT - (2958.91399493175) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[34] + g_RT[36])) * (sc[2] * sc[34]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[34] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 220: C3H6 + O <=> CH3CCH2 + OH - const amrex::Real k_f = - 60000 * exp((0.7) * logT - (3839.54316009001) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[35] + g_RT[36])) * (sc[2] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 221: C3H6 + OH <=> H2O + aC3H5 - const amrex::Real k_f = 3.1 * exp((2) * logT - (-149.958566409806) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[34] + g_RT[36])) * (sc[5] * sc[34]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[34] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 222: C3H6 + OH <=> CH3CCH2 + H2O - const amrex::Real k_f = 1.1 * exp((2) * logT - (729.664165416844) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[35] + g_RT[36])) * (sc[5] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 223: C3H6 + CH3 <=> CH4 + aC3H5 - const amrex::Real k_f = - 2.2e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[36]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[34] + g_RT[36])) * - (sc[12] * sc[34]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[34] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 224: C2H3CHO + O <=> C2H3 + CO + OH - const amrex::Real k_f = 30000000 * exp(-(1781.38699694871) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[39]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[18] - g_RT[22] + g_RT[39])) * - (refCinv) * (sc[2] * sc[18] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[18] += qdot; - wdot[22] += qdot; - wdot[39] -= qdot; - } - - { - // reaction 225: C2H3CHO + O <=> CH2CO + CH2O - const amrex::Real k_f = 19 * exp((1.8) * logT - (110.707666477038) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[39]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[14] - g_RT[27] + g_RT[39])) * - (sc[14] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[27] += qdot; - wdot[39] -= qdot; - } - - { - // reaction 226: H + iC3H7 <=> C2H5 + CH3 - const amrex::Real k_f = - 1.4e+22 * exp((-3.94) * logT - (8009.19645294792) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[38]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[11] - g_RT[24] + g_RT[38])) * - (sc[11] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[11] += qdot; - wdot[24] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 227: O + iC3H7 <=> CH3 + CH3CHO - const amrex::Real k_f = 96000000; - const amrex::Real qf = k_f * (sc[1] * sc[38]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[11] - g_RT[30] + g_RT[38])) * - (sc[11] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[11] += qdot; - wdot[30] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 228: OH + iC3H7 <=> C3H6 + H2O - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[2] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[36] + g_RT[38])) * (sc[5] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[36] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 229: O2 + iC3H7 <=> C3H6 + HO2 - const amrex::Real k_f = 130000; - const amrex::Real qf = k_f * (sc[7] * sc[38]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[36] + g_RT[38])) * (sc[3] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[36] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 230: HO2 + iC3H7 <=> CH3 + CH3CHO + OH - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[3] * sc[38]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[30] + g_RT[38])) * - (refCinv) * (sc[2] * sc[11] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[30] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 231: CH3 + iC3H7 <=> C3H6 + CH4 - const amrex::Real k_f = 220000000 * exp((-0.68) * logT); - const amrex::Real qf = k_f * (sc[11] * sc[38]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[36] + g_RT[38])) * - (sc[12] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[36] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 232: H + nC3H7 <=> C2H5 + CH3 - const amrex::Real k_f = - 3.7e+18 * exp((-2.92) * logT - (6292.72440588802) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[37]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[11] - g_RT[24] + g_RT[37])) * - (sc[11] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[11] += qdot; - wdot[24] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 233: OH + nC3H7 <=> C3H6 + H2O - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[2] * sc[37]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[36] + g_RT[37])) * (sc[5] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[36] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 234: O2 + nC3H7 <=> C3H6 + HO2 - const amrex::Real k_f = 90000; - const amrex::Real qf = k_f * (sc[7] * sc[37]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[36] + g_RT[37])) * (sc[3] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[36] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 235: HO2 + nC3H7 <=> C2H5 + CH2O + OH - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[3] * sc[37]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[24] + g_RT[37])) * - (refCinv) * (sc[2] * sc[14] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[24] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 236: CH3 + nC3H7 <=> C3H6 + CH4 - const amrex::Real k_f = 11000000; - const amrex::Real qf = k_f * (sc[11] * sc[37]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[36] + g_RT[37])) * - (sc[12] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[36] += qdot; - wdot[37] -= qdot; - } - - { - // reaction 237: C4H2 + H <=> iC4H3 - const amrex::Real k_f = - 1.1e+24 * exp((-4.92) * logT - (5434.73999069097) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[40]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] + g_RT[40] - g_RT[41])) * (refC) * (sc[41]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[40] -= qdot; - wdot[41] += qdot; - } - - { - // reaction 238: H + iC4H3 <=> C4H2 + H2 - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[0] * sc[41]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[40] + g_RT[41])) * (sc[4] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[40] += qdot; - wdot[41] -= qdot; - } - - { - // reaction 239: C4H4 + OH <=> H2O + iC4H3 - const amrex::Real k_f = 15.5 * exp((2) * logT - (216.383166296029) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[42]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[41] + g_RT[42])) * (sc[5] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[41] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 240: C4H5-2 <=> iC4H5 - const amrex::Real k_f = - 1.5e+67 * exp((-16.89) * logT - (29740.1049490589) * invT); - const amrex::Real qf = k_f * (sc[44]); - const amrex::Real qr = k_f * exp(-(-g_RT[43] + g_RT[44])) * (sc[43]); - const amrex::Real qdot = qf - qr; - wdot[43] += qdot; - wdot[44] -= qdot; - } - - { - // reaction 241: C4H6 + H <=> C2H3 + C2H4 - const amrex::Real k_f = - 1.46e+24 * exp((-4.34) * logT - (10893.1311646748) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[22] - g_RT[23] + g_RT[45])) * - (sc[22] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[22] += qdot; - wdot[23] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 242: C4H6 + OH <=> H2O + iC4H5 - const amrex::Real k_f = 3.1 * exp((2) * logT - (216.383166296029) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[45]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[43] + g_RT[45])) * (sc[5] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[43] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 243: C4H612 <=> H + iC4H5 - const amrex::Real k_f = 4.2e+15 * exp(-(46597.863253517) * invT); - const amrex::Real qf = k_f * (sc[46]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[43] + g_RT[46])) * - (refCinv) * (sc[0] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[43] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 244: C4H6-2 <=> C4H5-2 + H - const amrex::Real k_f = 5e+15 * exp(-(43930.814924752) * invT); - const amrex::Real qf = k_f * (sc[47]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[44] + g_RT[47])) * - (refCinv) * (sc[0] * sc[44]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[44] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 245: C4H7 <=> C4H6 + H - const amrex::Real k_f = - 2.48e+53 * exp((-12.3) * logT - (26167.2666218454) * invT); - const amrex::Real qf = k_f * (sc[48]); - const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[45] + g_RT[48])) * - (refCinv) * (sc[0] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[45] += qdot; - wdot[48] -= qdot; - } - - { - // reaction 246: C4H7 + O2 <=> C4H6 + HO2 - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[7] * sc[48]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[45] + g_RT[48])) * (sc[3] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[45] += qdot; - wdot[48] -= qdot; - } - - { - // reaction 247: C4H7 + HO2 <=> CH2O + OH + aC3H5 - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[3] * sc[48]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[34] + g_RT[48])) * - (refCinv) * (sc[2] * sc[14] * sc[34]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[34] += qdot; - wdot[48] -= qdot; - } - - { - // reaction 248: C4H81 + H <=> C2H4 + C2H5 - const amrex::Real k_f = - 1.6e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[49]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[23] - g_RT[24] + g_RT[49])) * - (sc[23] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[23] += qdot; - wdot[24] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 249: C4H81 + H <=> C3H6 + CH3 - const amrex::Real k_f = - 3.2e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[49]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[11] - g_RT[36] + g_RT[49])) * - (sc[11] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[11] += qdot; - wdot[36] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 250: C4H81 + H <=> C4H7 + H2 - const amrex::Real k_f = - 0.65 * exp((2.54) * logT - (3399.73179417669) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[49]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[48] + g_RT[49])) * (sc[4] * sc[48]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[48] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 251: C4H81 + O <=> HCO + nC3H7 - const amrex::Real k_f = - 330 * exp((1.45) * logT - (-202.293099653497) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[49]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[13] - g_RT[37] + g_RT[49])) * - (sc[13] * sc[37]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[13] += qdot; - wdot[37] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 252: C2H4 + C2H5 <=> pC4H9 - const amrex::Real k_f = 150000 * exp(-(3673.48166037445) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[23] + g_RT[24] - g_RT[50])) * (refC) * (sc[50]); - const amrex::Real qdot = qf - qr; - wdot[23] -= qdot; - wdot[24] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 253: OH + pC4H9 <=> C4H81 + H2O - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[2] * sc[50]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[49] + g_RT[50])) * (sc[5] * sc[49]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 254: O2 + pC4H9 <=> C4H81 + HO2 - const amrex::Real k_f = 270000; - const amrex::Real qf = k_f * (sc[7] * sc[50]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[49] + g_RT[50])) * (sc[3] * sc[49]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 255: HO2 + pC4H9 <=> CH2O + OH + nC3H7 - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[3] * sc[50]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[37] + g_RT[50])) * - (refCinv) * (sc[2] * sc[14] * sc[37]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[37] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 256: CH3 + pC4H9 <=> C4H81 + CH4 - const amrex::Real k_f = 11000000; - const amrex::Real qf = k_f * (sc[11] * sc[50]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[49] + g_RT[50])) * - (sc[12] * sc[49]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 257: NC12H26 => 3 C2H4 + 2 nC3H7 - const amrex::Real k_f = - 5.64e+26 * exp((-2.68) * logT - (44369.1166406679) * invT); - const amrex::Real qf = k_f * (sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[23] += 3.000000 * qdot; - wdot[37] += 2.000000 * qdot; - wdot[51] -= qdot; - } - - { - // reaction 258: NC12H26 => 2 C2H4 + 2 pC4H9 - const amrex::Real k_f = - 5.11e+25 * exp((-2.51) * logT - (44341.9429407145) * invT); - const amrex::Real qf = k_f * (sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[23] += 2.000000 * qdot; - wdot[50] += 2.000000 * qdot; - wdot[51] -= qdot; - } - - { - // reaction 259: H + NC12H26 => 4 C2H4 + H2 + pC4H9 - const amrex::Real k_f = - 1.3 * exp((2.54) * logT - (3399.73179417669) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[23] += 4.000000 * qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 260: H + NC12H26 => 2 C2H4 + C4H81 + H2 + pC4H9 - const amrex::Real k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[23] += 2.000000 * qdot; - wdot[49] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 261: H + NC12H26 => C3H6 + C6H12 + H2 + nC3H7 - const amrex::Real k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[36] += qdot; - wdot[37] += qdot; - wdot[51] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 262: H + NC12H26 => 2 C2H4 + C5H10 + H2 + nC3H7 - const amrex::Real k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[23] += 2.000000 * qdot; - wdot[37] += qdot; - wdot[51] -= qdot; - wdot[54] += qdot; - } - - { - // reaction 263: H + NC12H26 => C2H4 + C6H12 + H2 + pC4H9 - const amrex::Real k_f = 2.6 * exp((2.4) * logT - (2249.8817128129) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[23] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 264: CH3 + NC12H26 => 4 C2H4 + CH4 + pC4H9 - const amrex::Real k_f = - 1.81e-06 * exp((3.65) * logT - (3599.50881050116) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[23] += 4.000000 * qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 265: CH3 + NC12H26 => 2 C2H4 + C4H81 + CH4 + pC4H9 - const amrex::Real k_f = - 3e-06 * exp((3.46) * logT - (2757.62732860986) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[23] += 2.000000 * qdot; - wdot[49] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 266: CH3 + NC12H26 => C3H6 + C6H12 + CH4 + nC3H7 - const amrex::Real k_f = - 3e-06 * exp((3.46) * logT - (2757.62732860986) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[36] += qdot; - wdot[37] += qdot; - wdot[51] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 267: CH3 + NC12H26 => 2 C2H4 + C5H10 + CH4 + nC3H7 - const amrex::Real k_f = - 3e-06 * exp((3.46) * logT - (2757.62732860986) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[23] += 2.000000 * qdot; - wdot[37] += qdot; - wdot[51] -= qdot; - wdot[54] += qdot; - } - - { - // reaction 268: CH3 + NC12H26 => C2H4 + C6H12 + CH4 + pC4H9 - const amrex::Real k_f = - 6e-06 * exp((3.46) * logT - (2757.62732860986) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[23] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 269: NC12H26 + O => 4 C2H4 + OH + pC4H9 - const amrex::Real k_f = - 0.19 * exp((2.68) * logT - (1869.95313013034) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[23] += 4.000000 * qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 270: NC12H26 + O => 2 C2H4 + C4H81 + OH + pC4H9 - const amrex::Real k_f = - 0.0476 * exp((2.71) * logT - (1059.77429818474) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[23] += 2.000000 * qdot; - wdot[49] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 271: NC12H26 + O => C3H6 + C6H12 + OH + nC3H7 - const amrex::Real k_f = - 0.0476 * exp((2.71) * logT - (1059.77429818474) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[36] += qdot; - wdot[37] += qdot; - wdot[51] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 272: NC12H26 + O => 2 C2H4 + C5H10 + OH + nC3H7 - const amrex::Real k_f = - 0.0476 * exp((2.71) * logT - (1059.77429818474) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[23] += 2.000000 * qdot; - wdot[37] += qdot; - wdot[51] -= qdot; - wdot[54] += qdot; - } - - { - // reaction 273: NC12H26 + O => C2H4 + C6H12 + OH + pC4H9 - const amrex::Real k_f = - 0.0952 * exp((2.71) * logT - (1059.77429818474) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[23] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 274: NC12H26 + OH => 4 C2H4 + H2O + pC4H9 - const amrex::Real k_f = - 0.0014 * exp((2.66) * logT - (265.195182879087) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[23] += 4.000000 * qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 275: NC12H26 + OH => 2 C2H4 + C4H81 + H2O + pC4H9 - const amrex::Real k_f = - 0.027 * exp((2.39) * logT - (197.764149661255) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[23] += 2.000000 * qdot; - wdot[49] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 276: NC12H26 + OH => C3H6 + C6H12 + H2O + nC3H7 - const amrex::Real k_f = - 0.027 * exp((2.39) * logT - (197.764149661255) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[36] += qdot; - wdot[37] += qdot; - wdot[51] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 277: NC12H26 + OH => 2 C2H4 + C5H10 + H2O + nC3H7 - const amrex::Real k_f = - 0.027 * exp((2.39) * logT - (197.764149661255) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[23] += 2.000000 * qdot; - wdot[37] += qdot; - wdot[51] -= qdot; - wdot[54] += qdot; - } - - { - // reaction 278: NC12H26 + OH => C2H4 + C6H12 + H2O + pC4H9 - const amrex::Real k_f = - 0.054 * exp((2.39) * logT - (197.764149661255) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[5] += qdot; - wdot[23] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 280: C6H12 + H <=> C2H4 + pC4H9 - const amrex::Real k_f = - 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[52]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[23] - g_RT[50] + g_RT[52])) * - (sc[23] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[23] += qdot; - wdot[50] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 281: C6H12 + H <=> C6H11 + H2 - const amrex::Real k_f = - 0.65 * exp((2.54) * logT - (3399.73179417669) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[52]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[52] - g_RT[53])) * (sc[4] * sc[53]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[52] -= qdot; - wdot[53] += qdot; - } - - { - // reaction 283: C5H10 + H <=> C2H4 + nC3H7 - const amrex::Real k_f = - 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[54]); - const amrex::Real qr = k_f * - exp(-(g_RT[0] - g_RT[23] - g_RT[37] + g_RT[54])) * - (sc[23] * sc[37]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[23] += qdot; - wdot[37] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 284: C5H10 + H <=> C2H4 + H2 + aC3H5 - const amrex::Real k_f = - 0.65 * exp((2.54) * logT - (3399.73179417669) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[54]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[23] - g_RT[34] + g_RT[54])) * - (refCinv) * (sc[4] * sc[23] * sc[34]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[23] += qdot; - wdot[34] += qdot; - wdot[54] -= qdot; - } - - { - // reaction 285: C6H11 + H <=> C2H4 + CH3 + aC3H5 - const amrex::Real k_f = - 2e+15 * exp((-2) * logT - (5535.38332385192) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[53]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[23] - g_RT[34] + g_RT[53])) * - (refCinv) * (sc[11] * sc[23] * sc[34]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[11] += qdot; - wdot[23] += qdot; - wdot[34] += qdot; - wdot[53] -= qdot; - } - - { - // reaction 286: C6H11 + HO2 => C2H4 + CH2O + OH + aC3H5 - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[3] * sc[53]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[23] += qdot; - wdot[34] += qdot; - wdot[53] -= qdot; - } - - { - // reaction 287: C6H12 + O <=> C2H4 + HCO + nC3H7 - const amrex::Real k_f = - 330 * exp((1.45) * logT - (-202.293099653497) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[52]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[13] - g_RT[23] - g_RT[37] + g_RT[52])) * - (refCinv) * (sc[13] * sc[23] * sc[37]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[13] += qdot; - wdot[23] += qdot; - wdot[37] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 288: C5H10 + O <=> HCO + pC4H9 - const amrex::Real k_f = - 330 * exp((1.45) * logT - (-202.293099653497) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[54]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[13] - g_RT[50] + g_RT[54])) * - (sc[13] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[13] += qdot; - wdot[50] += qdot; - wdot[54] -= qdot; - } -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 56; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 56; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[56]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 56; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 56; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 56; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[56]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - - // Compute conversion, see Eq 10 - for (int id = 0; id < 56; ++id) { - c[id] = x[id] * PORT; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 56; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[56]; // temporary storage - - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 56; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); - } - - // call productionRate - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 56; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[56]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 1.008000; // H - XW += x[1] * 15.999000; // O - XW += x[2] * 17.007000; // OH - XW += x[3] * 33.006000; // HO2 - XW += x[4] * 2.016000; // H2 - XW += x[5] * 18.015000; // H2O - XW += x[6] * 34.014000; // H2O2 - XW += x[7] * 31.998000; // O2 - XW += x[8] * 13.019000; // CH - XW += x[9] * 14.027000; // CH2 - XW += x[10] * 14.027000; // CH2* - XW += x[11] * 15.035000; // CH3 - XW += x[12] * 16.043000; // CH4 - XW += x[13] * 29.018000; // HCO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 31.034000; // CH3O - XW += x[16] * 31.034000; // CH2OH - XW += x[17] * 32.042000; // CH3OH - XW += x[18] * 28.010000; // CO - XW += x[19] * 44.009000; // CO2 - XW += x[20] * 25.030000; // C2H - XW += x[21] * 26.038000; // C2H2 - XW += x[22] * 27.046000; // C2H3 - XW += x[23] * 28.054000; // C2H4 - XW += x[24] * 29.062000; // C2H5 - XW += x[25] * 30.070000; // C2H6 - XW += x[26] * 41.029000; // HCCO - XW += x[27] * 42.037000; // CH2CO - XW += x[28] * 43.045000; // CH3CO - XW += x[29] * 43.045000; // CH2CHO - XW += x[30] * 44.053000; // CH3CHO - XW += x[31] * 39.057000; // C3H3 - XW += x[32] * 40.065000; // pC3H4 - XW += x[33] * 40.065000; // aC3H4 - XW += x[34] * 41.073000; // aC3H5 - XW += x[35] * 41.073000; // CH3CCH2 - XW += x[36] * 42.081000; // C3H6 - XW += x[37] * 43.089000; // nC3H7 - XW += x[38] * 43.089000; // iC3H7 - XW += x[39] * 56.064000; // C2H3CHO - XW += x[40] * 50.060000; // C4H2 - XW += x[41] * 51.068000; // iC4H3 - XW += x[42] * 52.076000; // C4H4 - XW += x[43] * 53.084000; // iC4H5 - XW += x[44] * 53.084000; // C4H5-2 - XW += x[45] * 54.092000; // C4H6 - XW += x[46] * 54.092000; // C4H612 - XW += x[47] * 54.092000; // C4H6-2 - XW += x[48] * 55.100000; // C4H7 - XW += x[49] * 56.108000; // C4H81 - XW += x[50] * 57.116000; // pC4H9 - XW += x[51] * 170.340000; // NC12H26 - XW += x[52] * 84.162000; // C6H12 - XW += x[53] * 83.154000; // C6H11 - XW += x[54] * 70.135000; // C5H10 - XW += x[55] * 28.014000; // N2 - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 56; ++id) { - c[id] = x[id] * ROW; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 56; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // H - kcharge[1] = 0; // O - kcharge[2] = 0; // OH - kcharge[3] = 0; // HO2 - kcharge[4] = 0; // H2 - kcharge[5] = 0; // H2O - kcharge[6] = 0; // H2O2 - kcharge[7] = 0; // O2 - kcharge[8] = 0; // CH - kcharge[9] = 0; // CH2 - kcharge[10] = 0; // CH2* - kcharge[11] = 0; // CH3 - kcharge[12] = 0; // CH4 - kcharge[13] = 0; // HCO - kcharge[14] = 0; // CH2O - kcharge[15] = 0; // CH3O - kcharge[16] = 0; // CH2OH - kcharge[17] = 0; // CH3OH - kcharge[18] = 0; // CO - kcharge[19] = 0; // CO2 - kcharge[20] = 0; // C2H - kcharge[21] = 0; // C2H2 - kcharge[22] = 0; // C2H3 - kcharge[23] = 0; // C2H4 - kcharge[24] = 0; // C2H5 - kcharge[25] = 0; // C2H6 - kcharge[26] = 0; // HCCO - kcharge[27] = 0; // CH2CO - kcharge[28] = 0; // CH3CO - kcharge[29] = 0; // CH2CHO - kcharge[30] = 0; // CH3CHO - kcharge[31] = 0; // C3H3 - kcharge[32] = 0; // pC3H4 - kcharge[33] = 0; // aC3H4 - kcharge[34] = 0; // aC3H5 - kcharge[35] = 0; // CH3CCH2 - kcharge[36] = 0; // C3H6 - kcharge[37] = 0; // nC3H7 - kcharge[38] = 0; // iC3H7 - kcharge[39] = 0; // C2H3CHO - kcharge[40] = 0; // C4H2 - kcharge[41] = 0; // iC4H3 - kcharge[42] = 0; // C4H4 - kcharge[43] = 0; // iC4H5 - kcharge[44] = 0; // C4H5-2 - kcharge[45] = 0; // C4H6 - kcharge[46] = 0; // C4H612 - kcharge[47] = 0; // C4H6-2 - kcharge[48] = 0; // C4H7 - kcharge[49] = 0; // C4H81 - kcharge[50] = 0; // pC4H9 - kcharge[51] = 0; // NC12H26 - kcharge[52] = 0; // C6H12 - kcharge[53] = 0; // C6H11 - kcharge[54] = 0; // C5H10 - kcharge[55] = 0; // N2 -} - -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ - - int kchrg[56]; - CKCHRG(kchrg); - - for (int id = 0; id < 56; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); - } -} - -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H - species[0] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; + result += + y[0] * + (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; // species 1: O - species[1] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; + result += + y[1] * + (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * + 0.0625039064941559; // species 2: OH - species[2] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; + result += + y[2] * + (+3.12530561e+00 - 1.61272470e-03 * T + 2.17588230e-06 * T2 - + 1.44963411e-09 * T3 + 4.12474758e-13 * T4 + 3.38153812e+03 * invT) * + 0.0587993179279120; // species 3: HO2 - species[3] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; + result += + y[3] * + (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * + 0.0302975216627280; // species 4: H2 - species[4] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; + result += + y[4] * + (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * + 0.4960317460317460; // species 5: H2O - species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; + result += + y[5] * + (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * + 0.0555092978073827; // species 6: H2O2 - species[6] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; + result += + y[6] * + (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * + 0.0293996589639560; // species 7: O2 - species[7] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; + result += + y[7] * + (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * + 0.0312519532470779; // species 8: CH - species[8] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - - 5.62436268e-12 * T3; + result += + y[8] * + (+2.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + + 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * + 0.0768108149627468; // species 9: CH2 - species[9] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; + result += + y[9] * + (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * + 0.0712910814857061; // species 10: CH2* - species[10] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; + result += + y[10] * + (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * + 0.0712910814857061; // species 11: CH3 - species[11] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; + result += + y[11] * + (+2.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - + 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * + 0.0665114732291320; // species 12: CH4 - species[12] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; + result += + y[12] * + (+4.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - + 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * + 0.0623324814560868; // species 13: HCO - species[13] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; + result += + y[13] * + (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * + 0.0344613688055690; // species 14: CH2O - species[14] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; + result += + y[14] * + (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * + 0.0333044694598015; // species 15: CH3O - species[15] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + - 7.46353680e-11 * T3; + result += + y[15] * + (+2.71180502e+00 - 1.40231653e-03 * T + 1.25516990e-05 * T2 - + 1.18268022e-08 * T3 + 3.73176840e-12 * T4 + 1.29569760e+03 * invT) * + 0.0322227234645872; // species 16: CH2OH - species[16] = -1.35070310e-03 + 5.56969960e-05 * T - 1.09460718e-07 * T2 + - 5.91629800e-11 * T3; + result += + y[16] * + (+3.47834367e+00 - 6.75351550e-04 * T + 9.28283267e-06 * T2 - + 9.12172650e-09 * T3 + 2.95814900e-12 * T4 - 3.50072890e+03 * invT) * + 0.0322227234645872; // species 17: CH3OH - species[17] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + - 1.04541079e-10 * T3; + result += + y[17] * + (+4.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - + 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * + 0.0312090381374446; // species 18: CO - species[18] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; + result += + y[18] * + (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * + 0.0357015351660121; // species 19: CO2 - species[19] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; + result += + y[19] * + (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * + 0.0227226249176305; // species 20: C2H - species[20] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - - 4.37326044e-11 * T3; + result += + y[20] * + (+1.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + + 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * + 0.0399520575309628; // species 21: C2H2 - species[21] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; + result += + y[21] * + (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * + 0.0384054074813734; // species 22: C2H3 - species[22] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; + result += + y[22] * + (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * + 0.0369740442209569; // species 23: C2H4 - species[23] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; + result += + y[23] * + (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * + 0.0356455407428531; // species 24: C2H5 - species[24] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; + result += + y[24] * + (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * + 0.0344091941366733; // species 25: C2H6 - species[25] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; + result += + y[25] * + (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * + 0.0332557366145660; // species 26: HCCO - species[26] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - - 2.02659244e-11 * T3; + result += + y[26] * + (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * + 0.0243730044602598; // species 27: CH2CO - species[27] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - - 8.05830460e-12 * T3; + result += + y[27] * + (+1.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + + 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.27000000e+03 * invT) * + 0.0237885672145967; // species 28: CH3CO - species[28] = -2.32616100e-04 + 6.85356400e-05 * T - 1.32315681e-07 * T2 + - 6.91024480e-11 * T3; + result += + y[28] * + (+3.16342570e+00 - 1.16308050e-04 * T + 1.14226067e-05 * T2 - + 1.10263067e-08 * T3 + 3.45512240e-12 * T4 - 2.65745290e+03 * invT) * + 0.0232315019165989; // species 29: CH2CHO - species[29] = +1.07385740e-02 + 3.78298500e-06 * T - 2.14757493e-08 * T2 + - 1.14695404e-11 * T3; + result += + y[29] * + (+2.40906240e+00 + 5.36928700e-03 * T + 6.30497500e-07 * T2 - + 1.78964578e-09 * T3 + 5.73477020e-13 * T4 + 6.20000000e+01 * invT) * + 0.0232315019165989; // species 30: CH3CHO - species[30] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + - 8.77244480e-11 * T3; + result += + y[30] * + (+3.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - + 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * + 0.0226999296302181; // species 31: C3H3 - species[31] = +3.27411223e-02 - 9.47654270e-05 * T + 1.12892942e-07 * T2 - - 4.74163692e-11 * T3; + result += + y[31] * + (+3.51109270e-01 + 1.63705612e-02 * T - 1.57942378e-05 * T2 + + 9.40774520e-09 * T3 - 2.37081846e-12 * T4 + 4.01057783e+04 * invT) * + 0.0256036049875823; // species 32: pC3H4 - species[32] = +1.57996510e-02 + 5.01411920e-06 * T - 4.09728690e-08 * T2 + - 2.64617140e-11 * T3; + result += + y[32] * + (+1.68038690e+00 + 7.89982550e-03 * T + 8.35686533e-07 * T2 - + 3.41440575e-09 * T3 + 1.32308570e-12 * T4 + 2.08023740e+04 * invT) * + 0.0249594409085237; // species 33: aC3H4 - species[33] = +1.21225750e-02 + 3.70797600e-05 * T - 1.03575447e-07 * T2 + - 6.13403160e-11 * T3; + result += + y[33] * + (+1.61304450e+00 + 6.06128750e-03 * T + 6.17996000e-06 * T2 - + 8.63128725e-09 * T3 + 3.06701580e-12 * T4 + 2.15415670e+04 * invT) * + 0.0249594409085237; // species 34: aC3H5 - species[34] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + - 6.33862840e-11 * T3; + result += + y[34] * + (+3.63183500e-01 + 9.90691050e-03 * T + 4.16568667e-06 * T2 - + 8.33888875e-09 * T3 + 3.16931420e-12 * T4 + 1.92456290e+04 * invT) * + 0.0243468945535997; // species 35: CH3CCH2 - species[35] = +2.23946200e-02 - 1.02981222e-05 * T - 2.02789398e-08 * T2 + - 1.53012844e-11 * T3; + result += + y[35] * + (+7.32920900e-01 + 1.11973100e-02 * T - 1.71635370e-06 * T2 - + 1.68991165e-09 * T3 + 7.65064220e-13 * T4 + 2.90404980e+04 * invT) * + 0.0243468945535997; // species 36: C3H6 - species[36] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + - 2.86325840e-11 * T3; + result += + y[36] * + (+4.93307000e-01 + 1.04625900e-02 * T + 1.49559800e-06 * T2 - + 4.17228000e-09 * T3 + 1.43162920e-12 * T4 + 1.07482600e+03 * invT) * + 0.0237636938285687; // species 37: nC3H7 - species[37] = +2.60089730e-02 + 4.70850320e-06 * T - 5.87853960e-08 * T2 + - 3.74880828e-11 * T3; + result += + y[37] * + (+4.91173000e-02 + 1.30044865e-02 * T + 7.84750533e-07 * T2 - + 4.89878300e-09 * T3 + 1.87440414e-12 * T4 + 1.03123460e+04 * invT) * + 0.0232077792476038; // species 38: iC3H7 - species[38] = +2.09991120e-02 + 1.54072444e-05 * T - 5.54287590e-08 * T2 + - 2.85131848e-11 * T3; + result += + y[38] * + (+4.44919900e-01 + 1.04995560e-02 * T + 2.56787407e-06 * T2 - + 4.61906325e-09 * T3 + 1.42565924e-12 * T4 + 9.42237240e+03 * invT) * + 0.0232077792476038; // species 39: C2H3CHO - species[39] = +2.62310540e-02 - 1.85824610e-05 * T - 1.43511816e-08 * T2 + - 1.33922172e-11 * T3; + result += + y[39] * + (+2.71349800e-01 + 1.31155270e-02 * T - 3.09707683e-06 * T2 - + 1.19593180e-09 * T3 + 6.69610860e-13 * T4 - 9.33573440e+03 * invT) * + 0.0178367579908676; // species 40: C4H2 - species[40] = +4.16269600e-02 - 1.31743568e-04 * T + 1.59771225e-07 * T2 - - 6.67326480e-11 * T3; + result += + y[40] * + (+5.43978000e-02 + 2.08134800e-02 * T - 2.19572613e-05 * T2 + + 1.33142687e-08 * T3 - 3.33663240e-12 * T4 + 5.41852110e+04 * invT) * + 0.0199760287654814; // species 41: iC4H3 - species[41] = +2.59575430e-02 - 5.27126860e-05 * T + 4.65267600e-08 * T2 - - 1.52162260e-11 * T3; + result += + y[41] * + (+2.72214820e+00 + 1.29787715e-02 * T - 8.78544767e-06 * T2 + + 3.87723000e-09 * T3 - 7.60811300e-13 * T4 + 5.88371210e+04 * invT) * + 0.0195817341583771; // species 42: C4H4 - species[42] = +3.65466850e-02 - 6.82139360e-05 * T + 4.99578570e-08 * T2 - - 1.20258492e-11 * T3; + result += + y[42] * + (-4.11429520e-01 + 1.82733425e-02 * T - 1.13689893e-05 * T2 + + 4.16315475e-09 * T3 - 6.01292460e-13 * T4 + 3.33594920e+04 * invT) * + 0.0192027037406867; // species 43: iC4H5 - species[43] = +4.09506150e-02 - 7.08271620e-05 * T + 4.65929070e-08 * T2 - - 9.34204880e-12 * T3; + result += + y[43] * + (-8.86918950e-01 + 2.04753075e-02 * T - 1.18045270e-05 * T2 + + 3.88274225e-09 * T3 - 4.67102440e-13 * T4 + 3.63833710e+04 * invT) * + 0.0188380679677492; // species 44: C4H5-2 - species[44] = +2.44422450e-02 - 1.82502848e-05 * T - 1.27400613e-17 * T2 + - 6.52189120e-21 * T3; + result += + y[44] * + (+1.96962800e+00 + 1.22211225e-02 * T - 3.04171413e-06 * T2 - + 1.06167177e-18 * T3 + 3.26094560e-22 * T4 + 3.55033160e+04 * invT) * + 0.0188380679677492; // species 45: C4H6 - species[45] = +3.43690220e-02 - 2.22147840e-05 * T - 2.76319980e-08 * T2 + - 2.48260716e-11 * T3; + result += + y[45] * + (-8.87155350e-01 + 1.71845110e-02 * T - 3.70246400e-06 * T2 - + 2.30266650e-09 * T3 + 1.24130358e-12 * T4 + 1.18022700e+04 * invT) * + 0.0184870221104784; // species 46: C4H612 - species[46] = +3.49591900e-02 - 4.40181000e-05 * T + 2.08268160e-08 * T2 - - 3.15167480e-12 * T3; + result += + y[46] * + (+2.34670000e-02 + 1.74795950e-02 * T - 7.33635000e-06 * T2 + + 1.73556800e-09 * T3 - 1.57583740e-13 * T4 + 1.81179900e+04 * invT) * + 0.0184870221104784; // species 47: C4H6-2 - species[47] = +2.64862290e-02 - 1.81137422e-05 * T - 1.66159191e-18 * T2 + - 8.51275360e-22 * T3; + result += + y[47] * + (+1.13733380e+00 + 1.32431145e-02 * T - 3.01895703e-06 * T2 - + 1.38465992e-19 * T3 + 4.25637680e-23 * T4 + 1.57109020e+04 * invT) * + 0.0184870221104784; // species 48: C4H7 - species[48] = +3.96788570e-02 - 4.57961720e-05 * T + 6.40589190e-09 * T2 + - 9.23855000e-12 * T3; + result += + y[48] * + (-2.55505680e-01 + 1.98394285e-02 * T - 7.63269533e-06 * T2 + + 5.33824325e-10 * T3 + 4.61927500e-13 * T4 + 2.26533280e+04 * invT) * + 0.0181488203266788; // species 49: C4H81 - species[49] = +3.08533800e-02 + 1.01730494e-05 * T - 7.39646640e-08 * T2 + - 4.44407720e-11 * T3; + result += + y[49] * + (+1.81138000e-01 + 1.54266900e-02 * T + 1.69550823e-06 * T2 - + 6.16372200e-09 * T3 + 2.22203860e-12 * T4 - 1.79040040e+03 * invT) * + 0.0178227703714265; // species 50: pC4H9 - species[50] = +3.82974970e-02 - 1.45321018e-05 * T - 4.62856410e-08 * T2 + - 3.47437740e-11 * T3; + result += + y[50] * + (+2.08704200e-01 + 1.91487485e-02 * T - 2.42201697e-06 * T2 - + 3.85713675e-09 * T3 + 1.73718870e-12 * T4 + 7.32210400e+03 * invT) * + 0.0175082288675678; // species 55: N2 - species[55] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; + result += + y[55] * + (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * + 0.0356964374955379; } else { // species 0: H - species[0] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; + result += + y[0] * + (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; // species 1: O - species[1] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; + result += + y[1] * + (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * + 0.0625039064941559; // species 2: OH - species[2] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; + result += + y[2] * + (+1.86472886e+00 + 5.28252240e-04 * T - 8.63609193e-08 * T2 + + 7.63046685e-12 * T3 - 2.66391752e-16 * T4 + 3.71885774e+03 * invT) * + 0.0587993179279120; // species 3: HO2 - species[3] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; + result += + y[3] * + (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * + 0.0302975216627280; // species 4: H2 - species[4] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; + result += + y[4] * + (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * + 0.4960317460317460; // species 5: H2O - species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; + result += + y[5] * + (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * + 0.0555092978073827; // species 6: H2O2 - species[6] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; + result += + y[6] * + (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * + 0.0293996589639560; // species 7: O2 - species[7] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; + result += + y[7] * + (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * + 0.0312519532470779; // species 8: CH - species[8] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + - 7.04317532e-14 * T3; + result += + y[8] * + (+1.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - + 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * + 0.0768108149627468; // species 9: CH2 - species[9] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; + result += + y[9] * + (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * + 0.0712910814857061; // species 10: CH2* - species[10] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; + result += + y[10] * + (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * + 0.0712910814857061; // species 11: CH3 - species[11] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; + result += + y[11] * + (+1.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + + 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * + 0.0665114732291320; // species 12: CH4 - species[12] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; + result += + y[12] * + (-9.25148505e-01 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + + 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * + 0.0623324814560868; // species 13: HCO - species[13] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; + result += + y[13] * + (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * + 0.0344613688055690; // species 14: CH2O - species[14] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; + result += + y[14] * + (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * + 0.0333044694598015; // species 15: CH3O - species[15] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - - 1.05414839e-13 * T3; + result += + y[15] * + (+3.75779238e+00 + 3.72071237e-03 * T - 8.99017253e-07 * T2 + + 1.09522626e-10 * T3 - 5.27074196e-15 * T4 + 3.78111940e+02 * invT) * + 0.0322227234645872; // species 16: CH2OH - species[16] = +5.94761260e-03 - 4.12994920e-06 * T + 9.69024519e-10 * T2 - - 7.52503608e-14 * T3; + result += + y[16] * + (+4.09314370e+00 + 2.97380630e-03 * T - 6.88324867e-07 * T2 + + 8.07520433e-11 * T3 - 3.76251804e-15 * T4 - 4.03409640e+03 * invT) * + 0.0322227234645872; // species 17: CH3OH - species[17] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - - 4.68240880e-13 * T3; + result += + y[17] * + (+7.89707910e-01 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + + 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * + 0.0312090381374446; // species 18: CO - species[18] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; + result += + y[18] * + (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * + 0.0357015351660121; // species 19: CO2 - species[19] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; + result += + y[19] * + (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * + 0.0227226249176305; // species 20: C2H - species[20] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - - 7.08931080e-14 * T3; + result += + y[20] * + (+2.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + + 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * + 0.0399520575309628; // species 21: C2H2 - species[21] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; + result += + y[21] * + (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * + 0.0384054074813734; // species 22: C2H3 - species[22] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; + result += + y[22] * + (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * + 0.0369740442209569; // species 23: C2H4 - species[23] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; + result += + y[23] * + (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * + 0.0356455407428531; // species 24: C2H5 - species[24] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; + result += + y[24] * + (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * + 0.0344091941366733; // species 25: C2H6 - species[25] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; + result += + y[25] * + (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * + 0.0332557366145660; // species 26: HCCO - species[26] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - - 7.76313280e-14 * T3; + result += + y[26] * + (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * + 0.0243730044602598; // species 27: CH2CO - species[27] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - - 3.17935280e-13 * T3; + result += + y[27] * + (+3.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + + 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.77850000e+03 * invT) * + 0.0237885672145967; // species 28: CH3CO - species[28] = +7.86672050e-03 - 5.77317640e-06 * T + 1.41812625e-09 * T2 - - 1.14399444e-13 * T3; + result += + y[28] * + (+4.94477310e+00 + 3.93336025e-03 * T - 9.62196067e-07 * T2 + + 1.18177188e-10 * T3 - 5.71997220e-15 * T4 - 3.78730750e+03 * invT) * + 0.0232315019165989; // species 29: CH2CHO - species[29] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - - 8.70406840e-14 * T3; + result += + y[29] * + (+4.97566990e+00 + 4.06529570e-03 * T - 9.14541500e-07 * T2 + + 1.01757603e-10 * T3 - 4.35203420e-15 * T4 - 9.69500000e+02 * invT) * + 0.0232315019165989; // species 30: CH3CHO - species[30] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - - 1.63939452e-13 * T3; + result += + y[30] * + (+4.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + + 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * + 0.0226999296302181; // species 31: C3H3 - species[31] = +7.61902005e-03 - 5.34919900e-06 * T + 1.27474440e-09 * T2 - - 1.00590166e-13 * T3; + result += + y[31] * + (+6.14221880e+00 + 3.80951002e-03 * T - 8.91533167e-07 * T2 + + 1.06228700e-10 * T3 - 5.02950830e-15 * T4 + 3.89087427e+04 * invT) * + 0.0256036049875823; // species 32: pC3H4 - species[32] = +1.13365420e-02 - 8.04467820e-06 * T + 1.93128189e-09 * T2 - - 1.53198540e-13 * T3; + result += + y[32] * + (+5.02524000e+00 + 5.66827100e-03 * T - 1.34077970e-06 * T2 + + 1.60940157e-10 * T3 - 7.65992700e-15 * T4 + 1.96209420e+04 * invT) * + 0.0249594409085237; // species 33: aC3H4 - species[33] = +1.11337280e-02 - 7.92587560e-06 * T + 1.90692714e-09 * T2 - - 1.51502160e-13 * T3; + result += + y[33] * + (+5.31687220e+00 + 5.56686400e-03 * T - 1.32097927e-06 * T2 + + 1.58910595e-10 * T3 - 7.57510800e-15 * T4 + 2.01174950e+04 * invT) * + 0.0249594409085237; // species 34: aC3H5 - species[34] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - - 3.61455548e-13 * T3; + result += + y[34] * + (+5.50078770e+00 + 7.16236550e-03 * T - 1.89272107e-06 * T2 + + 2.77020025e-10 * T3 - 1.80727774e-14 * T4 + 1.74824490e+04 * invT) * + 0.0243468945535997; // species 35: CH3CCH2 - species[35] = +1.55110720e-02 - 1.13356700e-05 * T + 2.37673164e-09 * T2 - - 6.75121360e-14 * T3; + result += + y[35] * + (+4.42555280e+00 + 7.75553600e-03 * T - 1.88927833e-06 * T2 + + 1.98060970e-10 * T3 - 3.37560680e-15 * T4 + 2.78430270e+04 * invT) * + 0.0243468945535997; // species 36: C3H6 - species[36] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - - 1.50648160e-13 * T3; + result += + y[36] * + (+5.73225700e+00 + 7.45417000e-03 * T - 1.64996633e-06 * T2 + + 1.80300550e-10 * T3 - 7.53240800e-15 * T4 - 9.23570300e+02 * invT) * + 0.0237636938285687; // species 37: nC3H7 - species[37] = +1.60314850e-02 - 1.05440476e-05 * T + 2.27665056e-09 * T2 - - 1.55450876e-13 * T3; + result += + y[37] * + (+6.70974790e+00 + 8.01574250e-03 * T - 1.75734127e-06 * T2 + + 1.89720880e-10 * T3 - 7.77254380e-15 * T4 + 7.97622360e+03 * invT) * + 0.0232077792476038; // species 38: iC3H7 - species[38] = +1.72201040e-02 - 1.14728434e-05 * T + 2.52392196e-09 * T2 - - 1.78263652e-13 * T3; + result += + y[38] * + (+5.51927410e+00 + 8.61005200e-03 * T - 1.91214057e-06 * T2 + + 2.10326830e-10 * T3 - 8.91318260e-15 * T4 + 7.32271930e+03 * invT) * + 0.0232077792476038; // species 39: C2H3CHO - species[39] = +1.71142560e-02 - 1.49668322e-05 * T + 4.27567470e-09 * T2 - - 3.66987364e-13 * T3; + result += + y[39] * + (+4.81118680e+00 + 8.55712800e-03 * T - 2.49447203e-06 * T2 + + 3.56306225e-10 * T3 - 1.83493682e-14 * T4 - 1.07840540e+04 * invT) * + 0.0178367579908676; // species 40: C4H2 - species[40] = +5.54305180e-03 - 2.71832080e-06 * T + 5.63402250e-11 * T2 + - 9.27581440e-14 * T3; + result += + y[40] * + (+8.15763280e+00 + 2.77152590e-03 * T - 4.53053467e-07 * T2 + + 4.69501875e-12 * T3 + 4.63790720e-15 * T4 + 5.25880390e+04 * invT) * + 0.0199760287654814; // species 41: iC4H3 - species[41] = +1.12040550e-02 - 9.28026840e-06 * T + 2.60359917e-09 * T2 - - 2.29722248e-13 * T3; + result += + y[41] * + (+6.65385480e+00 + 5.60202750e-03 * T - 1.54671140e-06 * T2 + + 2.16966597e-10 * T3 - 1.14861124e-14 * T4 + 5.79543630e+04 * invT) * + 0.0195817341583771; // species 42: C4H4 - species[42] = +1.39140940e-02 - 1.05864428e-05 * T + 2.50441350e-09 * T2 - - 1.40791528e-13 * T3; + result += + y[42] * + (+6.25396010e+00 + 6.95704700e-03 * T - 1.76440713e-06 * T2 + + 2.08701125e-10 * T3 - 7.03957640e-15 * T4 + 3.17660160e+04 * invT) * + 0.0192027037406867; // species 43: iC4H5 - species[43] = +1.82743330e-02 - 1.56267470e-05 * T + 4.58764620e-09 * T2 - - 4.36819720e-13 * T3; + result += + y[43] * + (+5.96460290e+00 + 9.13716650e-03 * T - 2.60445783e-06 * T2 + + 3.82303850e-10 * T3 - 2.18409860e-14 * T4 + 3.47250980e+04 * invT) * + 0.0188380679677492; // species 44: C4H5-2 - species[44] = -8.56770560e-03 + 4.71190480e-05 * T - 4.10291370e-08 * T2 + - 9.77477080e-12 * T3; + result += + y[44] * + (+1.35381710e+01 - 4.28385280e-03 * T + 7.85317467e-06 * T2 - + 3.41909475e-09 * T3 + 4.88738540e-13 * T4 + 3.32590950e+04 * invT) * + 0.0188380679677492; // species 45: C4H6 - species[45] = +1.49186700e-02 - 6.30974320e-06 * T - 1.25523990e-09 * T2 + - 6.30450320e-13 * T3; + result += + y[45] * + (+7.86731340e+00 + 7.45933500e-03 * T - 1.05162387e-06 * T2 - + 1.04603325e-10 * T3 + 3.15225160e-14 * T4 + 9.13385160e+03 * invT) * + 0.0184870221104784; // species 46: C4H612 - species[46] = -4.25750200e-03 + 2.10237000e-05 * T - 1.34215320e-08 * T2 + - 2.33925520e-12 * T3; + result += + y[46] * + (+1.68155700e+01 - 2.12875100e-03 * T + 3.50395000e-06 * T2 - + 1.11846100e-09 * T3 + 1.16962760e-13 * T4 + 1.26734200e+04 * invT) * + 0.0184870221104784; // species 47: C4H6-2 - species[47] = +8.21245100e-03 + 1.43507904e-05 * T - 1.76503002e-08 * T2 + - 4.13756600e-12 * T3; + result += + y[47] * + (+8.03381330e+00 + 4.10622550e-03 * T + 2.39179840e-06 * T2 - + 1.47085835e-09 * T3 + 2.06878300e-13 * T4 + 1.43350680e+04 * invT) * + 0.0184870221104784; // species 48: C4H7 - species[48] = +2.26345580e-02 - 1.85090940e-05 * T + 5.04237810e-09 * T2 - - 4.16344680e-13 * T3; + result += + y[48] * + (+6.01348350e+00 + 1.13172790e-02 * T - 3.08484900e-06 * T2 + + 4.20198175e-10 * T3 - 2.08172340e-14 * T4 + 2.09550080e+04 * invT) * + 0.0181488203266788; // species 49: C4H81 - species[49] = +3.43505070e-02 - 3.17663940e-05 * T + 9.92689860e-09 * T2 - - 1.01444180e-12 * T3; + result += + y[49] * + (+1.05358410e+00 + 1.71752535e-02 * T - 5.29439900e-06 * T2 + + 8.27241550e-10 * T3 - 5.07220900e-14 * T4 - 2.13972310e+03 * invT) * + 0.0178227703714265; // species 50: pC4H9 - species[50] = +2.36910710e-02 - 1.51897730e-05 * T + 1.99281408e-09 * T2 + - 2.19380544e-13 * T3; + result += + y[50] * + (+7.68223950e+00 + 1.18455355e-02 * T - 2.53162883e-06 * T2 + + 1.66067840e-10 * T3 + 1.09690272e-14 * T4 + 4.96440580e+03 * invT) * + 0.0175082288675678; // species 55: N2 - species[55] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; + result += + y[55] * + (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 51: NC12H26 + result += + y[51] * + (-3.62181594e+00 + 7.36188555e-02 * T - 3.14656757e-05 * T2 + + 7.68603170e-09 * T3 - 8.07204460e-13 * T4 - 4.00654253e+04 * invT) * + 0.0058706117177410; + } else { + // species 51: NC12H26 + result += + y[51] * + (+3.75095037e+01 + 2.81775024e-02 * T - 6.38310667e-06 * T2 + + 7.40062155e-10 * T3 - 3.42488300e-14 * T4 - 5.48843465e+04 * invT) * + 0.0058706117177410; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 52: C6H12 + result += + y[52] * + (-2.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + + 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - 7.34368617e+03 * invT) * + 0.0118818469142844; + // species 54: C5H10 + result += + y[54] * + (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * + 0.0142582162971412; + } else { + // species 52: C6H12 + result += + y[52] * + (+1.68337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + + 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - 1.42062860e+04 * invT) * + 0.0118818469142844; + // species 54: C5H10 + result += + y[54] * + (+1.35851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + + 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * + 0.0142582162971412; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 53: C6H11 + result += + y[53] * + (-2.55544944e+00 + 3.38432801e-02 * T - 1.49016212e-05 * T2 + + 3.80591575e-09 * T3 - 4.28692754e-13 * T4 + 9.66316695e+03 * invT) * + 0.0120258796930996; + } else { + // species 53: C6H11 + result += + y[53] * + (+1.67336550e+01 + 1.24467388e-02 * T - 2.86663817e-06 * T2 + + 3.36032070e-10 * T3 - 1.56695133e-14 * T4 + 2.68017174e+03 * invT) * + 0.0120258796930996; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[56]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 56; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[56]; // temporary storage + amrex::Real x[56]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 56; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (1.008000 * YOW); + x[1] = y[1] / (15.999000 * YOW); + x[2] = y[2] / (17.007000 * YOW); + x[3] = y[3] / (33.006000 * YOW); + x[4] = y[4] / (2.016000 * YOW); + x[5] = y[5] / (18.015000 * YOW); + x[6] = y[6] / (34.014000 * YOW); + x[7] = y[7] / (31.998000 * YOW); + x[8] = y[8] / (13.019000 * YOW); + x[9] = y[9] / (14.027000 * YOW); + x[10] = y[10] / (14.027000 * YOW); + x[11] = y[11] / (15.035000 * YOW); + x[12] = y[12] / (16.043000 * YOW); + x[13] = y[13] / (29.018000 * YOW); + x[14] = y[14] / (30.026000 * YOW); + x[15] = y[15] / (31.034000 * YOW); + x[16] = y[16] / (31.034000 * YOW); + x[17] = y[17] / (32.042000 * YOW); + x[18] = y[18] / (28.010000 * YOW); + x[19] = y[19] / (44.009000 * YOW); + x[20] = y[20] / (25.030000 * YOW); + x[21] = y[21] / (26.038000 * YOW); + x[22] = y[22] / (27.046000 * YOW); + x[23] = y[23] / (28.054000 * YOW); + x[24] = y[24] / (29.062000 * YOW); + x[25] = y[25] / (30.070000 * YOW); + x[26] = y[26] / (41.029000 * YOW); + x[27] = y[27] / (42.037000 * YOW); + x[28] = y[28] / (43.045000 * YOW); + x[29] = y[29] / (43.045000 * YOW); + x[30] = y[30] / (44.053000 * YOW); + x[31] = y[31] / (39.057000 * YOW); + x[32] = y[32] / (40.065000 * YOW); + x[33] = y[33] / (40.065000 * YOW); + x[34] = y[34] / (41.073000 * YOW); + x[35] = y[35] / (41.073000 * YOW); + x[36] = y[36] / (42.081000 * YOW); + x[37] = y[37] / (43.089000 * YOW); + x[38] = y[38] / (43.089000 * YOW); + x[39] = y[39] / (56.064000 * YOW); + x[40] = y[40] / (50.060000 * YOW); + x[41] = y[41] / (51.068000 * YOW); + x[42] = y[42] / (52.076000 * YOW); + x[43] = y[43] / (53.084000 * YOW); + x[44] = y[44] / (53.084000 * YOW); + x[45] = y[45] / (54.092000 * YOW); + x[46] = y[46] / (54.092000 * YOW); + x[47] = y[47] / (54.092000 * YOW); + x[48] = y[48] / (55.100000 * YOW); + x[49] = y[49] / (56.108000 * YOW); + x[50] = y[50] / (57.116000 * YOW); + x[51] = y[51] / (170.340000 * YOW); + x[52] = y[52] / (84.162000 * YOW); + x[53] = y[53] / (83.154000 * YOW); + x[54] = y[54] / (70.135000 * YOW); + x[55] = y[55] / (28.014000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 56; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); + if (h < hmin) { + // Linear Extrapolation below tmin + CKCPBS(tmin, y, cp); + t = tmin - (hmin - h) / cp; + ierr = 1; + return; + } + if (h > hmax) { + // Linear Extrapolation above tmax + CKCPBS(tmax, y, cp); + t = tmax - (hmax - h) / cp; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + } + for (int i = 0; i < maxiter; ++i) { + CKHBMS(t1, y, h1); + CKCPBS(t1, y, cp); + dt = (h - h1) / cp; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// Compute P = rhoRT/W(x) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPX( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& P) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 1.008000; // H + XW += x[1] * 15.999000; // O + XW += x[2] * 17.007000; // OH + XW += x[3] * 33.006000; // HO2 + XW += x[4] * 2.016000; // H2 + XW += x[5] * 18.015000; // H2O + XW += x[6] * 34.014000; // H2O2 + XW += x[7] * 31.998000; // O2 + XW += x[8] * 13.019000; // CH + XW += x[9] * 14.027000; // CH2 + XW += x[10] * 14.027000; // CH2* + XW += x[11] * 15.035000; // CH3 + XW += x[12] * 16.043000; // CH4 + XW += x[13] * 29.018000; // HCO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 31.034000; // CH3O + XW += x[16] * 31.034000; // CH2OH + XW += x[17] * 32.042000; // CH3OH + XW += x[18] * 28.010000; // CO + XW += x[19] * 44.009000; // CO2 + XW += x[20] * 25.030000; // C2H + XW += x[21] * 26.038000; // C2H2 + XW += x[22] * 27.046000; // C2H3 + XW += x[23] * 28.054000; // C2H4 + XW += x[24] * 29.062000; // C2H5 + XW += x[25] * 30.070000; // C2H6 + XW += x[26] * 41.029000; // HCCO + XW += x[27] * 42.037000; // CH2CO + XW += x[28] * 43.045000; // CH3CO + XW += x[29] * 43.045000; // CH2CHO + XW += x[30] * 44.053000; // CH3CHO + XW += x[31] * 39.057000; // C3H3 + XW += x[32] * 40.065000; // pC3H4 + XW += x[33] * 40.065000; // aC3H4 + XW += x[34] * 41.073000; // aC3H5 + XW += x[35] * 41.073000; // CH3CCH2 + XW += x[36] * 42.081000; // C3H6 + XW += x[37] * 43.089000; // nC3H7 + XW += x[38] * 43.089000; // iC3H7 + XW += x[39] * 56.064000; // C2H3CHO + XW += x[40] * 50.060000; // C4H2 + XW += x[41] * 51.068000; // iC4H3 + XW += x[42] * 52.076000; // C4H4 + XW += x[43] * 53.084000; // iC4H5 + XW += x[44] * 53.084000; // C4H5-2 + XW += x[45] * 54.092000; // C4H6 + XW += x[46] * 54.092000; // C4H612 + XW += x[47] * 54.092000; // C4H6-2 + XW += x[48] * 55.100000; // C4H7 + XW += x[49] * 56.108000; // C4H81 + XW += x[50] * 57.116000; // pC4H9 + XW += x[51] * 170.340000; // NC12H26 + XW += x[52] * 84.162000; // C6H12 + XW += x[53] * 83.154000; // C6H11 + XW += x[54] * 70.135000; // C5H10 + XW += x[55] * 28.014000; // N2 + P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(y) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPY( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& P) +{ + amrex::Real YOW = 0; // for computing mean MW + + for (int i = 0; i < 56; i++) { + YOW += y[i] * imw(i); + } + P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(c) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPC( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& P) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 1.008000; // H + W += c[1] * 15.999000; // O + W += c[2] * 17.007000; // OH + W += c[3] * 33.006000; // HO2 + W += c[4] * 2.016000; // H2 + W += c[5] * 18.015000; // H2O + W += c[6] * 34.014000; // H2O2 + W += c[7] * 31.998000; // O2 + W += c[8] * 13.019000; // CH + W += c[9] * 14.027000; // CH2 + W += c[10] * 14.027000; // CH2* + W += c[11] * 15.035000; // CH3 + W += c[12] * 16.043000; // CH4 + W += c[13] * 29.018000; // HCO + W += c[14] * 30.026000; // CH2O + W += c[15] * 31.034000; // CH3O + W += c[16] * 31.034000; // CH2OH + W += c[17] * 32.042000; // CH3OH + W += c[18] * 28.010000; // CO + W += c[19] * 44.009000; // CO2 + W += c[20] * 25.030000; // C2H + W += c[21] * 26.038000; // C2H2 + W += c[22] * 27.046000; // C2H3 + W += c[23] * 28.054000; // C2H4 + W += c[24] * 29.062000; // C2H5 + W += c[25] * 30.070000; // C2H6 + W += c[26] * 41.029000; // HCCO + W += c[27] * 42.037000; // CH2CO + W += c[28] * 43.045000; // CH3CO + W += c[29] * 43.045000; // CH2CHO + W += c[30] * 44.053000; // CH3CHO + W += c[31] * 39.057000; // C3H3 + W += c[32] * 40.065000; // pC3H4 + W += c[33] * 40.065000; // aC3H4 + W += c[34] * 41.073000; // aC3H5 + W += c[35] * 41.073000; // CH3CCH2 + W += c[36] * 42.081000; // C3H6 + W += c[37] * 43.089000; // nC3H7 + W += c[38] * 43.089000; // iC3H7 + W += c[39] * 56.064000; // C2H3CHO + W += c[40] * 50.060000; // C4H2 + W += c[41] * 51.068000; // iC4H3 + W += c[42] * 52.076000; // C4H4 + W += c[43] * 53.084000; // iC4H5 + W += c[44] * 53.084000; // C4H5-2 + W += c[45] * 54.092000; // C4H6 + W += c[46] * 54.092000; // C4H612 + W += c[47] * 54.092000; // C4H6-2 + W += c[48] * 55.100000; // C4H7 + W += c[49] * 56.108000; // C4H81 + W += c[50] * 57.116000; // pC4H9 + W += c[51] * 170.340000; // NC12H26 + W += c[52] * 84.162000; // C6H12 + W += c[53] * 83.154000; // C6H11 + W += c[54] * 70.135000; // C5H10 + W += c[55] * 28.014000; // N2 + + for (int id = 0; id < 56; ++id) { + sumC += c[id]; + } + P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W +} + +// Compute rho = PW(x)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOX( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& rho) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 1.008000; // H + XW += x[1] * 15.999000; // O + XW += x[2] * 17.007000; // OH + XW += x[3] * 33.006000; // HO2 + XW += x[4] * 2.016000; // H2 + XW += x[5] * 18.015000; // H2O + XW += x[6] * 34.014000; // H2O2 + XW += x[7] * 31.998000; // O2 + XW += x[8] * 13.019000; // CH + XW += x[9] * 14.027000; // CH2 + XW += x[10] * 14.027000; // CH2* + XW += x[11] * 15.035000; // CH3 + XW += x[12] * 16.043000; // CH4 + XW += x[13] * 29.018000; // HCO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 31.034000; // CH3O + XW += x[16] * 31.034000; // CH2OH + XW += x[17] * 32.042000; // CH3OH + XW += x[18] * 28.010000; // CO + XW += x[19] * 44.009000; // CO2 + XW += x[20] * 25.030000; // C2H + XW += x[21] * 26.038000; // C2H2 + XW += x[22] * 27.046000; // C2H3 + XW += x[23] * 28.054000; // C2H4 + XW += x[24] * 29.062000; // C2H5 + XW += x[25] * 30.070000; // C2H6 + XW += x[26] * 41.029000; // HCCO + XW += x[27] * 42.037000; // CH2CO + XW += x[28] * 43.045000; // CH3CO + XW += x[29] * 43.045000; // CH2CHO + XW += x[30] * 44.053000; // CH3CHO + XW += x[31] * 39.057000; // C3H3 + XW += x[32] * 40.065000; // pC3H4 + XW += x[33] * 40.065000; // aC3H4 + XW += x[34] * 41.073000; // aC3H5 + XW += x[35] * 41.073000; // CH3CCH2 + XW += x[36] * 42.081000; // C3H6 + XW += x[37] * 43.089000; // nC3H7 + XW += x[38] * 43.089000; // iC3H7 + XW += x[39] * 56.064000; // C2H3CHO + XW += x[40] * 50.060000; // C4H2 + XW += x[41] * 51.068000; // iC4H3 + XW += x[42] * 52.076000; // C4H4 + XW += x[43] * 53.084000; // iC4H5 + XW += x[44] * 53.084000; // C4H5-2 + XW += x[45] * 54.092000; // C4H6 + XW += x[46] * 54.092000; // C4H612 + XW += x[47] * 54.092000; // C4H6-2 + XW += x[48] * 55.100000; // C4H7 + XW += x[49] * 56.108000; // C4H81 + XW += x[50] * 57.116000; // pC4H9 + XW += x[51] * 170.340000; // NC12H26 + XW += x[52] * 84.162000; // C6H12 + XW += x[53] * 83.154000; // C6H11 + XW += x[54] * 70.135000; // C5H10 + XW += x[55] * 28.014000; // N2 + rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) +} + +// Compute rho = P*W(y)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOY( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& rho) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 56; i++) { + YOW += y[i] * imw(i); + } + + rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) +} + +// Compute rho = P*W(c)/(R*T) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOC( + const amrex::Real P, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& rho) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 1.008000; // H + W += c[1] * 15.999000; // O + W += c[2] * 17.007000; // OH + W += c[3] * 33.006000; // HO2 + W += c[4] * 2.016000; // H2 + W += c[5] * 18.015000; // H2O + W += c[6] * 34.014000; // H2O2 + W += c[7] * 31.998000; // O2 + W += c[8] * 13.019000; // CH + W += c[9] * 14.027000; // CH2 + W += c[10] * 14.027000; // CH2* + W += c[11] * 15.035000; // CH3 + W += c[12] * 16.043000; // CH4 + W += c[13] * 29.018000; // HCO + W += c[14] * 30.026000; // CH2O + W += c[15] * 31.034000; // CH3O + W += c[16] * 31.034000; // CH2OH + W += c[17] * 32.042000; // CH3OH + W += c[18] * 28.010000; // CO + W += c[19] * 44.009000; // CO2 + W += c[20] * 25.030000; // C2H + W += c[21] * 26.038000; // C2H2 + W += c[22] * 27.046000; // C2H3 + W += c[23] * 28.054000; // C2H4 + W += c[24] * 29.062000; // C2H5 + W += c[25] * 30.070000; // C2H6 + W += c[26] * 41.029000; // HCCO + W += c[27] * 42.037000; // CH2CO + W += c[28] * 43.045000; // CH3CO + W += c[29] * 43.045000; // CH2CHO + W += c[30] * 44.053000; // CH3CHO + W += c[31] * 39.057000; // C3H3 + W += c[32] * 40.065000; // pC3H4 + W += c[33] * 40.065000; // aC3H4 + W += c[34] * 41.073000; // aC3H5 + W += c[35] * 41.073000; // CH3CCH2 + W += c[36] * 42.081000; // C3H6 + W += c[37] * 43.089000; // nC3H7 + W += c[38] * 43.089000; // iC3H7 + W += c[39] * 56.064000; // C2H3CHO + W += c[40] * 50.060000; // C4H2 + W += c[41] * 51.068000; // iC4H3 + W += c[42] * 52.076000; // C4H4 + W += c[43] * 53.084000; // iC4H5 + W += c[44] * 53.084000; // C4H5-2 + W += c[45] * 54.092000; // C4H6 + W += c[46] * 54.092000; // C4H612 + W += c[47] * 54.092000; // C4H6-2 + W += c[48] * 55.100000; // C4H7 + W += c[49] * 56.108000; // C4H81 + W += c[50] * 57.116000; // pC4H9 + W += c[51] * 170.340000; // NC12H26 + W += c[52] * 84.162000; // C6H12 + W += c[53] * 83.154000; // C6H11 + W += c[54] * 70.135000; // C5H10 + W += c[55] * 28.014000; // N2 + + for (int id = 0; id < 56; ++id) { + sumC += c[id]; + } + rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) +} + +// get molecular weight for all species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWT(amrex::Real wt[]) +{ + get_mw(wt); +} + +// given y[species]: mass fractions +// s mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWY(const amrex::Real y[], amrex::Real& wtm) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 56; i++) { + YOW += y[i] * imw(i); + } + + wtm = 1.0 / YOW; +} + +// given x[species]: mole fractions +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWX(const amrex::Real x[], amrex::Real& wtm) +{ + amrex::Real XW = 0; // see Eq 4 in CK Manual + XW += x[0] * 1.008000; // H + XW += x[1] * 15.999000; // O + XW += x[2] * 17.007000; // OH + XW += x[3] * 33.006000; // HO2 + XW += x[4] * 2.016000; // H2 + XW += x[5] * 18.015000; // H2O + XW += x[6] * 34.014000; // H2O2 + XW += x[7] * 31.998000; // O2 + XW += x[8] * 13.019000; // CH + XW += x[9] * 14.027000; // CH2 + XW += x[10] * 14.027000; // CH2* + XW += x[11] * 15.035000; // CH3 + XW += x[12] * 16.043000; // CH4 + XW += x[13] * 29.018000; // HCO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 31.034000; // CH3O + XW += x[16] * 31.034000; // CH2OH + XW += x[17] * 32.042000; // CH3OH + XW += x[18] * 28.010000; // CO + XW += x[19] * 44.009000; // CO2 + XW += x[20] * 25.030000; // C2H + XW += x[21] * 26.038000; // C2H2 + XW += x[22] * 27.046000; // C2H3 + XW += x[23] * 28.054000; // C2H4 + XW += x[24] * 29.062000; // C2H5 + XW += x[25] * 30.070000; // C2H6 + XW += x[26] * 41.029000; // HCCO + XW += x[27] * 42.037000; // CH2CO + XW += x[28] * 43.045000; // CH3CO + XW += x[29] * 43.045000; // CH2CHO + XW += x[30] * 44.053000; // CH3CHO + XW += x[31] * 39.057000; // C3H3 + XW += x[32] * 40.065000; // pC3H4 + XW += x[33] * 40.065000; // aC3H4 + XW += x[34] * 41.073000; // aC3H5 + XW += x[35] * 41.073000; // CH3CCH2 + XW += x[36] * 42.081000; // C3H6 + XW += x[37] * 43.089000; // nC3H7 + XW += x[38] * 43.089000; // iC3H7 + XW += x[39] * 56.064000; // C2H3CHO + XW += x[40] * 50.060000; // C4H2 + XW += x[41] * 51.068000; // iC4H3 + XW += x[42] * 52.076000; // C4H4 + XW += x[43] * 53.084000; // iC4H5 + XW += x[44] * 53.084000; // C4H5-2 + XW += x[45] * 54.092000; // C4H6 + XW += x[46] * 54.092000; // C4H612 + XW += x[47] * 54.092000; // C4H6-2 + XW += x[48] * 55.100000; // C4H7 + XW += x[49] * 56.108000; // C4H81 + XW += x[50] * 57.116000; // pC4H9 + XW += x[51] * 170.340000; // NC12H26 + XW += x[52] * 84.162000; // C6H12 + XW += x[53] * 83.154000; // C6H11 + XW += x[54] * 70.135000; // C5H10 + XW += x[55] * 28.014000; // N2 + wtm = XW; +} + +// given c[species]: molar concentration +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWC(const amrex::Real c[], amrex::Real& wtm) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 1.008000; // H + W += c[1] * 15.999000; // O + W += c[2] * 17.007000; // OH + W += c[3] * 33.006000; // HO2 + W += c[4] * 2.016000; // H2 + W += c[5] * 18.015000; // H2O + W += c[6] * 34.014000; // H2O2 + W += c[7] * 31.998000; // O2 + W += c[8] * 13.019000; // CH + W += c[9] * 14.027000; // CH2 + W += c[10] * 14.027000; // CH2* + W += c[11] * 15.035000; // CH3 + W += c[12] * 16.043000; // CH4 + W += c[13] * 29.018000; // HCO + W += c[14] * 30.026000; // CH2O + W += c[15] * 31.034000; // CH3O + W += c[16] * 31.034000; // CH2OH + W += c[17] * 32.042000; // CH3OH + W += c[18] * 28.010000; // CO + W += c[19] * 44.009000; // CO2 + W += c[20] * 25.030000; // C2H + W += c[21] * 26.038000; // C2H2 + W += c[22] * 27.046000; // C2H3 + W += c[23] * 28.054000; // C2H4 + W += c[24] * 29.062000; // C2H5 + W += c[25] * 30.070000; // C2H6 + W += c[26] * 41.029000; // HCCO + W += c[27] * 42.037000; // CH2CO + W += c[28] * 43.045000; // CH3CO + W += c[29] * 43.045000; // CH2CHO + W += c[30] * 44.053000; // CH3CHO + W += c[31] * 39.057000; // C3H3 + W += c[32] * 40.065000; // pC3H4 + W += c[33] * 40.065000; // aC3H4 + W += c[34] * 41.073000; // aC3H5 + W += c[35] * 41.073000; // CH3CCH2 + W += c[36] * 42.081000; // C3H6 + W += c[37] * 43.089000; // nC3H7 + W += c[38] * 43.089000; // iC3H7 + W += c[39] * 56.064000; // C2H3CHO + W += c[40] * 50.060000; // C4H2 + W += c[41] * 51.068000; // iC4H3 + W += c[42] * 52.076000; // C4H4 + W += c[43] * 53.084000; // iC4H5 + W += c[44] * 53.084000; // C4H5-2 + W += c[45] * 54.092000; // C4H6 + W += c[46] * 54.092000; // C4H612 + W += c[47] * 54.092000; // C4H6-2 + W += c[48] * 55.100000; // C4H7 + W += c[49] * 56.108000; // C4H81 + W += c[50] * 57.116000; // pC4H9 + W += c[51] * 170.340000; // NC12H26 + W += c[52] * 84.162000; // C6H12 + W += c[53] * 83.154000; // C6H11 + W += c[54] * 70.135000; // C5H10 + W += c[55] * 28.014000; // N2 + + for (int id = 0; id < 56; ++id) { + sumC += c[id]; + } + // CK provides no guard against division by zero + wtm = W / sumC; +} + +// get Cp/R as a function of T +// for all species (Eq 19) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPOR(const amrex::Real T, amrex::Real cpor[]) +{ + cp_R(cpor, T); +} + +// get H/RT as a function of T +// for all species (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHORT(const amrex::Real T, amrex::Real hort[]) +{ + speciesEnthalpy(hort, T); +} + +// get S/R as a function of T +// for all species (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSOR(const amrex::Real T, amrex::Real sor[]) +{ + speciesEntropy(sor, T); +} + +// convert y[species] (mass fracs) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTX(const amrex::Real y[], amrex::Real x[]) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 56; i++) { + YOW += y[i] * imw(i); + } + + amrex::Real YOWINV = 1.0 / YOW; + + for (int i = 0; i < 56; i++) { + x[i] = y[i] * imw(i) * YOWINV; + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real c[]) +{ + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 56; i++) { + c[i] = y[i] * imw(i); + } + for (int i = 0; i < 56; i++) { + YOW += c[i]; + } + + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // Now compute conversion + + for (int i = 0; i < 56; i++) { + c[i] = PWORT * y[i] * imw(i); + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCR( + const amrex::Real rho, + amrex::Real /*T*/, + const amrex::Real y[], + amrex::Real c[]) +{ + + for (int i = 0; i < 56; i++) { + c[i] = rho * y[i] * imw(i); + } +} + +// convert x[species] (mole fracs) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTY(const amrex::Real x[], amrex::Real y[]) +{ + amrex::Real XW = 0; // See Eq 4, 9 in CK Manual + // Compute mean molecular wt first + XW += x[0] * 1.008000; // H + XW += x[1] * 15.999000; // O + XW += x[2] * 17.007000; // OH + XW += x[3] * 33.006000; // HO2 + XW += x[4] * 2.016000; // H2 + XW += x[5] * 18.015000; // H2O + XW += x[6] * 34.014000; // H2O2 + XW += x[7] * 31.998000; // O2 + XW += x[8] * 13.019000; // CH + XW += x[9] * 14.027000; // CH2 + XW += x[10] * 14.027000; // CH2* + XW += x[11] * 15.035000; // CH3 + XW += x[12] * 16.043000; // CH4 + XW += x[13] * 29.018000; // HCO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 31.034000; // CH3O + XW += x[16] * 31.034000; // CH2OH + XW += x[17] * 32.042000; // CH3OH + XW += x[18] * 28.010000; // CO + XW += x[19] * 44.009000; // CO2 + XW += x[20] * 25.030000; // C2H + XW += x[21] * 26.038000; // C2H2 + XW += x[22] * 27.046000; // C2H3 + XW += x[23] * 28.054000; // C2H4 + XW += x[24] * 29.062000; // C2H5 + XW += x[25] * 30.070000; // C2H6 + XW += x[26] * 41.029000; // HCCO + XW += x[27] * 42.037000; // CH2CO + XW += x[28] * 43.045000; // CH3CO + XW += x[29] * 43.045000; // CH2CHO + XW += x[30] * 44.053000; // CH3CHO + XW += x[31] * 39.057000; // C3H3 + XW += x[32] * 40.065000; // pC3H4 + XW += x[33] * 40.065000; // aC3H4 + XW += x[34] * 41.073000; // aC3H5 + XW += x[35] * 41.073000; // CH3CCH2 + XW += x[36] * 42.081000; // C3H6 + XW += x[37] * 43.089000; // nC3H7 + XW += x[38] * 43.089000; // iC3H7 + XW += x[39] * 56.064000; // C2H3CHO + XW += x[40] * 50.060000; // C4H2 + XW += x[41] * 51.068000; // iC4H3 + XW += x[42] * 52.076000; // C4H4 + XW += x[43] * 53.084000; // iC4H5 + XW += x[44] * 53.084000; // C4H5-2 + XW += x[45] * 54.092000; // C4H6 + XW += x[46] * 54.092000; // C4H612 + XW += x[47] * 54.092000; // C4H6-2 + XW += x[48] * 55.100000; // C4H7 + XW += x[49] * 56.108000; // C4H81 + XW += x[50] * 57.116000; // pC4H9 + XW += x[51] * 170.340000; // NC12H26 + XW += x[52] * 84.162000; // C6H12 + XW += x[53] * 83.154000; // C6H11 + XW += x[54] * 70.135000; // C5H10 + XW += x[55] * 28.014000; // N2 + // Now compute conversion + amrex::Real XWinv = 1.0 / XW; + y[0] = x[0] * 1.008000 * XWinv; + y[1] = x[1] * 15.999000 * XWinv; + y[2] = x[2] * 17.007000 * XWinv; + y[3] = x[3] * 33.006000 * XWinv; + y[4] = x[4] * 2.016000 * XWinv; + y[5] = x[5] * 18.015000 * XWinv; + y[6] = x[6] * 34.014000 * XWinv; + y[7] = x[7] * 31.998000 * XWinv; + y[8] = x[8] * 13.019000 * XWinv; + y[9] = x[9] * 14.027000 * XWinv; + y[10] = x[10] * 14.027000 * XWinv; + y[11] = x[11] * 15.035000 * XWinv; + y[12] = x[12] * 16.043000 * XWinv; + y[13] = x[13] * 29.018000 * XWinv; + y[14] = x[14] * 30.026000 * XWinv; + y[15] = x[15] * 31.034000 * XWinv; + y[16] = x[16] * 31.034000 * XWinv; + y[17] = x[17] * 32.042000 * XWinv; + y[18] = x[18] * 28.010000 * XWinv; + y[19] = x[19] * 44.009000 * XWinv; + y[20] = x[20] * 25.030000 * XWinv; + y[21] = x[21] * 26.038000 * XWinv; + y[22] = x[22] * 27.046000 * XWinv; + y[23] = x[23] * 28.054000 * XWinv; + y[24] = x[24] * 29.062000 * XWinv; + y[25] = x[25] * 30.070000 * XWinv; + y[26] = x[26] * 41.029000 * XWinv; + y[27] = x[27] * 42.037000 * XWinv; + y[28] = x[28] * 43.045000 * XWinv; + y[29] = x[29] * 43.045000 * XWinv; + y[30] = x[30] * 44.053000 * XWinv; + y[31] = x[31] * 39.057000 * XWinv; + y[32] = x[32] * 40.065000 * XWinv; + y[33] = x[33] * 40.065000 * XWinv; + y[34] = x[34] * 41.073000 * XWinv; + y[35] = x[35] * 41.073000 * XWinv; + y[36] = x[36] * 42.081000 * XWinv; + y[37] = x[37] * 43.089000 * XWinv; + y[38] = x[38] * 43.089000 * XWinv; + y[39] = x[39] * 56.064000 * XWinv; + y[40] = x[40] * 50.060000 * XWinv; + y[41] = x[41] * 51.068000 * XWinv; + y[42] = x[42] * 52.076000 * XWinv; + y[43] = x[43] * 53.084000 * XWinv; + y[44] = x[44] * 53.084000 * XWinv; + y[45] = x[45] * 54.092000 * XWinv; + y[46] = x[46] * 54.092000 * XWinv; + y[47] = x[47] * 54.092000 * XWinv; + y[48] = x[48] * 55.100000 * XWinv; + y[49] = x[49] * 56.108000 * XWinv; + y[50] = x[50] * 57.116000 * XWinv; + y[51] = x[51] * 170.340000 * XWinv; + y[52] = x[52] * 84.162000 * XWinv; + y[53] = x[53] * 83.154000 * XWinv; + y[54] = x[54] * 70.135000 * XWinv; + y[55] = x[55] * 28.014000 * XWinv; +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT + + // Compute conversion, see Eq 10 + for (int id = 0; id < 56; ++id) { + c[id] = x[id] * PORT; + } +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCR( + const amrex::Real rho, + const amrex::Real /*T*/, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 1.008000; // H + XW += x[1] * 15.999000; // O + XW += x[2] * 17.007000; // OH + XW += x[3] * 33.006000; // HO2 + XW += x[4] * 2.016000; // H2 + XW += x[5] * 18.015000; // H2O + XW += x[6] * 34.014000; // H2O2 + XW += x[7] * 31.998000; // O2 + XW += x[8] * 13.019000; // CH + XW += x[9] * 14.027000; // CH2 + XW += x[10] * 14.027000; // CH2* + XW += x[11] * 15.035000; // CH3 + XW += x[12] * 16.043000; // CH4 + XW += x[13] * 29.018000; // HCO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 31.034000; // CH3O + XW += x[16] * 31.034000; // CH2OH + XW += x[17] * 32.042000; // CH3OH + XW += x[18] * 28.010000; // CO + XW += x[19] * 44.009000; // CO2 + XW += x[20] * 25.030000; // C2H + XW += x[21] * 26.038000; // C2H2 + XW += x[22] * 27.046000; // C2H3 + XW += x[23] * 28.054000; // C2H4 + XW += x[24] * 29.062000; // C2H5 + XW += x[25] * 30.070000; // C2H6 + XW += x[26] * 41.029000; // HCCO + XW += x[27] * 42.037000; // CH2CO + XW += x[28] * 43.045000; // CH3CO + XW += x[29] * 43.045000; // CH2CHO + XW += x[30] * 44.053000; // CH3CHO + XW += x[31] * 39.057000; // C3H3 + XW += x[32] * 40.065000; // pC3H4 + XW += x[33] * 40.065000; // aC3H4 + XW += x[34] * 41.073000; // aC3H5 + XW += x[35] * 41.073000; // CH3CCH2 + XW += x[36] * 42.081000; // C3H6 + XW += x[37] * 43.089000; // nC3H7 + XW += x[38] * 43.089000; // iC3H7 + XW += x[39] * 56.064000; // C2H3CHO + XW += x[40] * 50.060000; // C4H2 + XW += x[41] * 51.068000; // iC4H3 + XW += x[42] * 52.076000; // C4H4 + XW += x[43] * 53.084000; // iC4H5 + XW += x[44] * 53.084000; // C4H5-2 + XW += x[45] * 54.092000; // C4H6 + XW += x[46] * 54.092000; // C4H612 + XW += x[47] * 54.092000; // C4H6-2 + XW += x[48] * 55.100000; // C4H7 + XW += x[49] * 56.108000; // C4H81 + XW += x[50] * 57.116000; // pC4H9 + XW += x[51] * 170.340000; // NC12H26 + XW += x[52] * 84.162000; // C6H12 + XW += x[53] * 83.154000; // C6H11 + XW += x[54] * 70.135000; // C5H10 + XW += x[55] * 28.014000; // N2 + ROW = rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 56; ++id) { + c[id] = x[id] * ROW; + } +} + +// convert c[species] (molar conc) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTX(const amrex::Real c[], amrex::Real x[]) +{ + amrex::Real sumC = 0; + + // compute sum of c + for (int id = 0; id < 56; ++id) { + sumC += c[id]; + } + + // See Eq 13 + amrex::Real sumCinv = 1.0 / sumC; + for (int id = 0; id < 56; ++id) { + x[id] = c[id] * sumCinv; + } +} + +// convert c[species] (molar conc) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTY(const amrex::Real c[], amrex::Real y[]) +{ + amrex::Real CW = 0; // See Eq 12 in CK Manual + // compute denominator in eq 12 first + CW += c[0] * 1.008000; // H + CW += c[1] * 15.999000; // O + CW += c[2] * 17.007000; // OH + CW += c[3] * 33.006000; // HO2 + CW += c[4] * 2.016000; // H2 + CW += c[5] * 18.015000; // H2O + CW += c[6] * 34.014000; // H2O2 + CW += c[7] * 31.998000; // O2 + CW += c[8] * 13.019000; // CH + CW += c[9] * 14.027000; // CH2 + CW += c[10] * 14.027000; // CH2* + CW += c[11] * 15.035000; // CH3 + CW += c[12] * 16.043000; // CH4 + CW += c[13] * 29.018000; // HCO + CW += c[14] * 30.026000; // CH2O + CW += c[15] * 31.034000; // CH3O + CW += c[16] * 31.034000; // CH2OH + CW += c[17] * 32.042000; // CH3OH + CW += c[18] * 28.010000; // CO + CW += c[19] * 44.009000; // CO2 + CW += c[20] * 25.030000; // C2H + CW += c[21] * 26.038000; // C2H2 + CW += c[22] * 27.046000; // C2H3 + CW += c[23] * 28.054000; // C2H4 + CW += c[24] * 29.062000; // C2H5 + CW += c[25] * 30.070000; // C2H6 + CW += c[26] * 41.029000; // HCCO + CW += c[27] * 42.037000; // CH2CO + CW += c[28] * 43.045000; // CH3CO + CW += c[29] * 43.045000; // CH2CHO + CW += c[30] * 44.053000; // CH3CHO + CW += c[31] * 39.057000; // C3H3 + CW += c[32] * 40.065000; // pC3H4 + CW += c[33] * 40.065000; // aC3H4 + CW += c[34] * 41.073000; // aC3H5 + CW += c[35] * 41.073000; // CH3CCH2 + CW += c[36] * 42.081000; // C3H6 + CW += c[37] * 43.089000; // nC3H7 + CW += c[38] * 43.089000; // iC3H7 + CW += c[39] * 56.064000; // C2H3CHO + CW += c[40] * 50.060000; // C4H2 + CW += c[41] * 51.068000; // iC4H3 + CW += c[42] * 52.076000; // C4H4 + CW += c[43] * 53.084000; // iC4H5 + CW += c[44] * 53.084000; // C4H5-2 + CW += c[45] * 54.092000; // C4H6 + CW += c[46] * 54.092000; // C4H612 + CW += c[47] * 54.092000; // C4H6-2 + CW += c[48] * 55.100000; // C4H7 + CW += c[49] * 56.108000; // C4H81 + CW += c[50] * 57.116000; // pC4H9 + CW += c[51] * 170.340000; // NC12H26 + CW += c[52] * 84.162000; // C6H12 + CW += c[53] * 83.154000; // C6H11 + CW += c[54] * 70.135000; // C5H10 + CW += c[55] * 28.014000; // N2 + // Now compute conversion + amrex::Real CWinv = 1.0 / CW; + y[0] = c[0] * 1.008000 * CWinv; + y[1] = c[1] * 15.999000 * CWinv; + y[2] = c[2] * 17.007000 * CWinv; + y[3] = c[3] * 33.006000 * CWinv; + y[4] = c[4] * 2.016000 * CWinv; + y[5] = c[5] * 18.015000 * CWinv; + y[6] = c[6] * 34.014000 * CWinv; + y[7] = c[7] * 31.998000 * CWinv; + y[8] = c[8] * 13.019000 * CWinv; + y[9] = c[9] * 14.027000 * CWinv; + y[10] = c[10] * 14.027000 * CWinv; + y[11] = c[11] * 15.035000 * CWinv; + y[12] = c[12] * 16.043000 * CWinv; + y[13] = c[13] * 29.018000 * CWinv; + y[14] = c[14] * 30.026000 * CWinv; + y[15] = c[15] * 31.034000 * CWinv; + y[16] = c[16] * 31.034000 * CWinv; + y[17] = c[17] * 32.042000 * CWinv; + y[18] = c[18] * 28.010000 * CWinv; + y[19] = c[19] * 44.009000 * CWinv; + y[20] = c[20] * 25.030000 * CWinv; + y[21] = c[21] * 26.038000 * CWinv; + y[22] = c[22] * 27.046000 * CWinv; + y[23] = c[23] * 28.054000 * CWinv; + y[24] = c[24] * 29.062000 * CWinv; + y[25] = c[25] * 30.070000 * CWinv; + y[26] = c[26] * 41.029000 * CWinv; + y[27] = c[27] * 42.037000 * CWinv; + y[28] = c[28] * 43.045000 * CWinv; + y[29] = c[29] * 43.045000 * CWinv; + y[30] = c[30] * 44.053000 * CWinv; + y[31] = c[31] * 39.057000 * CWinv; + y[32] = c[32] * 40.065000 * CWinv; + y[33] = c[33] * 40.065000 * CWinv; + y[34] = c[34] * 41.073000 * CWinv; + y[35] = c[35] * 41.073000 * CWinv; + y[36] = c[36] * 42.081000 * CWinv; + y[37] = c[37] * 43.089000 * CWinv; + y[38] = c[38] * 43.089000 * CWinv; + y[39] = c[39] * 56.064000 * CWinv; + y[40] = c[40] * 50.060000 * CWinv; + y[41] = c[41] * 51.068000 * CWinv; + y[42] = c[42] * 52.076000 * CWinv; + y[43] = c[43] * 53.084000 * CWinv; + y[44] = c[44] * 53.084000 * CWinv; + y[45] = c[45] * 54.092000 * CWinv; + y[46] = c[46] * 54.092000 * CWinv; + y[47] = c[47] * 54.092000 * CWinv; + y[48] = c[48] * 55.100000 * CWinv; + y[49] = c[49] * 56.108000 * CWinv; + y[50] = c[50] * 57.116000 * CWinv; + y[51] = c[51] * 170.340000 * CWinv; + y[52] = c[52] * 84.162000 * CWinv; + y[53] = c[53] * 83.154000 * CWinv; + y[54] = c[54] * 70.135000 * CWinv; + y[55] = c[55] * 28.014000 * CWinv; +} + +// get specific heat at constant volume as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVML(const amrex::Real T, amrex::Real cvml[]) +{ + cv_R(cvml, T); + + // convert to chemkin units + for (int id = 0; id < 56; ++id) { + cvml[id] *= 8.31446261815324e+07; + } +} + +// get specific heat at constant pressure as a +// function of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPML(const amrex::Real T, amrex::Real cpml[]) +{ + cp_R(cpml, T); + + // convert to chemkin units + for (int id = 0; id < 56; ++id) { + cpml[id] *= 8.31446261815324e+07; + } +} + +// get internal energy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUML(const amrex::Real T, amrex::Real uml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); + + // convert to chemkin units + for (int id = 0; id < 56; ++id) { + uml[id] *= RT; + } +} + +// get enthalpy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHML(const amrex::Real T, amrex::Real hml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesEnthalpy(hml, T); + + // convert to chemkin units + for (int id = 0; id < 56; ++id) { + hml[id] *= RT; + } +} + +// Returns the standard-state entropies in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSML(const amrex::Real T, amrex::Real sml[]) +{ + speciesEntropy(sml, T); + + // convert to chemkin units + for (int id = 0; id < 56; ++id) { + sml[id] *= 8.31446261815324e+07; + } +} + +// Returns the specific heats at constant volume +// in mass units (Eq. 29) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVMS(const amrex::Real T, amrex::Real cvms[]) +{ + cv_R(cvms, T); + // multiply by R/molecularweight + cvms[0] *= 8.248474819596468e+07; // H + cvms[1] *= 5.196863940342046e+06; // O + cvms[2] *= 4.888847308845322e+06; // OH + cvms[3] *= 2.519076112874398e+06; // HO2 + cvms[4] *= 4.124237409798234e+07; // H2 + cvms[5] *= 4.615299815794193e+06; // H2O + cvms[6] *= 2.444423654422661e+06; // H2O2 + cvms[7] *= 2.598431970171023e+06; // O2 + cvms[8] *= 6.386406496776436e+06; // CH + cvms[9] *= 5.927470320206203e+06; // CH2 + cvms[10] *= 5.927470320206203e+06; // CH2* + cvms[11] *= 5.530071578419182e+06; // CH3 + cvms[12] *= 5.182610869633635e+06; // CH4 + cvms[13] *= 2.865277627042952e+06; // HCO + cvms[14] *= 2.769087663409458e+06; // CH2O + cvms[15] *= 2.679146297013998e+06; // CH3O + cvms[16] *= 2.679146297013998e+06; // CH2OH + cvms[17] *= 2.594863809423020e+06; // CH3OH + cvms[18] *= 2.968390795484913e+06; // CO + cvms[19] *= 1.889264154639560e+06; // CO2 + cvms[20] *= 3.321798888594982e+06; // C2H + cvms[21] *= 3.193203248388218e+06; // C2H2 + cvms[22] *= 3.074193085170909e+06; // C2H3 + cvms[23] *= 2.963735160103101e+06; // C2H4 + cvms[24] *= 2.860939583701480e+06; // C2H5 + cvms[25] *= 2.765035789209591e+06; // C2H6 + cvms[26] *= 2.026484344769124e+06; // HCCO + cvms[27] *= 1.977891528451897e+06; // CH2CO + cvms[28] *= 1.931574542491170e+06; // CH3CO + cvms[29] *= 1.931574542491170e+06; // CH2CHO + cvms[30] *= 1.887377163451579e+06; // CH3CHO + cvms[31] *= 2.128802165592145e+06; // C3H3 + cvms[32] *= 2.075243384039246e+06; // pC3H4 + cvms[33] *= 2.075243384039246e+06; // aC3H4 + cvms[34] *= 2.024313446340233e+06; // aC3H5 + cvms[35] *= 2.024313446340233e+06; // CH3CCH2 + cvms[36] *= 1.975823440068734e+06; // C3H6 + cvms[37] *= 1.929602130045543e+06; // nC3H7 + cvms[38] *= 1.929602130045543e+06; // iC3H7 + cvms[39] *= 1.483030575441146e+06; // C2H3CHO + cvms[40] *= 1.660899444297491e+06; // C4H2 + cvms[41] *= 1.628115966584405e+06; // iC4H3 + cvms[42] *= 1.596601624194109e+06; // C4H4 + cvms[43] *= 1.566284119160809e+06; // iC4H5 + cvms[44] *= 1.566284119160809e+06; // C4H5-2 + cvms[45] *= 1.537096542585454e+06; // C4H6 + cvms[46] *= 1.537096542585454e+06; // C4H612 + cvms[47] *= 1.537096542585454e+06; // C4H6-2 + cvms[48] *= 1.508976881697503e+06; // C4H7 + cvms[49] *= 1.481867580051551e+06; // C4H81 + cvms[50] *= 1.455715144294635e+06; // pC4H9 + cvms[51] *= 4.881098167284983e+05; // NC12H26 + cvms[52] *= 9.879117200343669e+05; // C6H12 + cvms[53] *= 9.998872715868436e+05; // C6H11 + cvms[54] *= 1.185494064041241e+06; // C5H10 + cvms[55] *= 2.967966951578939e+06; // N2 +} + +// Returns the specific heats at constant pressure +// in mass units (Eq. 26) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPMS(const amrex::Real T, amrex::Real cpms[]) +{ + cp_R(cpms, T); + // multiply by R/molecularweight + cpms[0] *= 8.248474819596468e+07; // H + cpms[1] *= 5.196863940342046e+06; // O + cpms[2] *= 4.888847308845322e+06; // OH + cpms[3] *= 2.519076112874398e+06; // HO2 + cpms[4] *= 4.124237409798234e+07; // H2 + cpms[5] *= 4.615299815794193e+06; // H2O + cpms[6] *= 2.444423654422661e+06; // H2O2 + cpms[7] *= 2.598431970171023e+06; // O2 + cpms[8] *= 6.386406496776436e+06; // CH + cpms[9] *= 5.927470320206203e+06; // CH2 + cpms[10] *= 5.927470320206203e+06; // CH2* + cpms[11] *= 5.530071578419182e+06; // CH3 + cpms[12] *= 5.182610869633635e+06; // CH4 + cpms[13] *= 2.865277627042952e+06; // HCO + cpms[14] *= 2.769087663409458e+06; // CH2O + cpms[15] *= 2.679146297013998e+06; // CH3O + cpms[16] *= 2.679146297013998e+06; // CH2OH + cpms[17] *= 2.594863809423020e+06; // CH3OH + cpms[18] *= 2.968390795484913e+06; // CO + cpms[19] *= 1.889264154639560e+06; // CO2 + cpms[20] *= 3.321798888594982e+06; // C2H + cpms[21] *= 3.193203248388218e+06; // C2H2 + cpms[22] *= 3.074193085170909e+06; // C2H3 + cpms[23] *= 2.963735160103101e+06; // C2H4 + cpms[24] *= 2.860939583701480e+06; // C2H5 + cpms[25] *= 2.765035789209591e+06; // C2H6 + cpms[26] *= 2.026484344769124e+06; // HCCO + cpms[27] *= 1.977891528451897e+06; // CH2CO + cpms[28] *= 1.931574542491170e+06; // CH3CO + cpms[29] *= 1.931574542491170e+06; // CH2CHO + cpms[30] *= 1.887377163451579e+06; // CH3CHO + cpms[31] *= 2.128802165592145e+06; // C3H3 + cpms[32] *= 2.075243384039246e+06; // pC3H4 + cpms[33] *= 2.075243384039246e+06; // aC3H4 + cpms[34] *= 2.024313446340233e+06; // aC3H5 + cpms[35] *= 2.024313446340233e+06; // CH3CCH2 + cpms[36] *= 1.975823440068734e+06; // C3H6 + cpms[37] *= 1.929602130045543e+06; // nC3H7 + cpms[38] *= 1.929602130045543e+06; // iC3H7 + cpms[39] *= 1.483030575441146e+06; // C2H3CHO + cpms[40] *= 1.660899444297491e+06; // C4H2 + cpms[41] *= 1.628115966584405e+06; // iC4H3 + cpms[42] *= 1.596601624194109e+06; // C4H4 + cpms[43] *= 1.566284119160809e+06; // iC4H5 + cpms[44] *= 1.566284119160809e+06; // C4H5-2 + cpms[45] *= 1.537096542585454e+06; // C4H6 + cpms[46] *= 1.537096542585454e+06; // C4H612 + cpms[47] *= 1.537096542585454e+06; // C4H6-2 + cpms[48] *= 1.508976881697503e+06; // C4H7 + cpms[49] *= 1.481867580051551e+06; // C4H81 + cpms[50] *= 1.455715144294635e+06; // pC4H9 + cpms[51] *= 4.881098167284983e+05; // NC12H26 + cpms[52] *= 9.879117200343669e+05; // C6H12 + cpms[53] *= 9.998872715868436e+05; // C6H11 + cpms[54] *= 1.185494064041241e+06; // C5H10 + cpms[55] *= 2.967966951578939e+06; // N2 +} + +// Returns internal energy in mass units (Eq 30.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUMS(const amrex::Real T, amrex::Real ums[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesInternalEnergy(ums, T); + + for (int i = 0; i < 56; i++) { + ums[i] *= RT * imw(i); + } +} + +// Returns enthalpy in mass units (Eq 27.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHMS(const amrex::Real T, amrex::Real hms[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesEnthalpy(hms, T); + + for (int i = 0; i < 56; i++) { + hms[i] *= RT * imw(i); + } +} + +// Returns the entropies in mass units (Eq 28.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSMS(const amrex::Real T, amrex::Real sms[]) +{ + speciesEntropy(sms, T); + // multiply by R/molecularweight + sms[0] *= 8.248474819596468e+07; // H + sms[1] *= 5.196863940342046e+06; // O + sms[2] *= 4.888847308845322e+06; // OH + sms[3] *= 2.519076112874398e+06; // HO2 + sms[4] *= 4.124237409798234e+07; // H2 + sms[5] *= 4.615299815794193e+06; // H2O + sms[6] *= 2.444423654422661e+06; // H2O2 + sms[7] *= 2.598431970171023e+06; // O2 + sms[8] *= 6.386406496776436e+06; // CH + sms[9] *= 5.927470320206203e+06; // CH2 + sms[10] *= 5.927470320206203e+06; // CH2* + sms[11] *= 5.530071578419182e+06; // CH3 + sms[12] *= 5.182610869633635e+06; // CH4 + sms[13] *= 2.865277627042952e+06; // HCO + sms[14] *= 2.769087663409458e+06; // CH2O + sms[15] *= 2.679146297013998e+06; // CH3O + sms[16] *= 2.679146297013998e+06; // CH2OH + sms[17] *= 2.594863809423020e+06; // CH3OH + sms[18] *= 2.968390795484913e+06; // CO + sms[19] *= 1.889264154639560e+06; // CO2 + sms[20] *= 3.321798888594982e+06; // C2H + sms[21] *= 3.193203248388218e+06; // C2H2 + sms[22] *= 3.074193085170909e+06; // C2H3 + sms[23] *= 2.963735160103101e+06; // C2H4 + sms[24] *= 2.860939583701480e+06; // C2H5 + sms[25] *= 2.765035789209591e+06; // C2H6 + sms[26] *= 2.026484344769124e+06; // HCCO + sms[27] *= 1.977891528451897e+06; // CH2CO + sms[28] *= 1.931574542491170e+06; // CH3CO + sms[29] *= 1.931574542491170e+06; // CH2CHO + sms[30] *= 1.887377163451579e+06; // CH3CHO + sms[31] *= 2.128802165592145e+06; // C3H3 + sms[32] *= 2.075243384039246e+06; // pC3H4 + sms[33] *= 2.075243384039246e+06; // aC3H4 + sms[34] *= 2.024313446340233e+06; // aC3H5 + sms[35] *= 2.024313446340233e+06; // CH3CCH2 + sms[36] *= 1.975823440068734e+06; // C3H6 + sms[37] *= 1.929602130045543e+06; // nC3H7 + sms[38] *= 1.929602130045543e+06; // iC3H7 + sms[39] *= 1.483030575441146e+06; // C2H3CHO + sms[40] *= 1.660899444297491e+06; // C4H2 + sms[41] *= 1.628115966584405e+06; // iC4H3 + sms[42] *= 1.596601624194109e+06; // C4H4 + sms[43] *= 1.566284119160809e+06; // iC4H5 + sms[44] *= 1.566284119160809e+06; // C4H5-2 + sms[45] *= 1.537096542585454e+06; // C4H6 + sms[46] *= 1.537096542585454e+06; // C4H612 + sms[47] *= 1.537096542585454e+06; // C4H6-2 + sms[48] *= 1.508976881697503e+06; // C4H7 + sms[49] *= 1.481867580051551e+06; // C4H81 + sms[50] *= 1.455715144294635e+06; // pC4H9 + sms[51] *= 4.881098167284983e+05; // NC12H26 + sms[52] *= 9.879117200343669e+05; // C6H12 + sms[53] *= 9.998872715868436e+05; // C6H11 + sms[54] *= 1.185494064041241e+06; // C5H10 + sms[55] *= 2.967966951578939e+06; // N2 +} + +// GPU version of productionRate: no more use of thermo namespace vectors +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +comp_qfqr( + amrex::Real* qf, + amrex::Real* qr, + const amrex::Real* sc, + const amrex::Real* /*sc_qss*/, + const amrex::Real T, + const amrex::Real invT, + const amrex::Real logT) +{ + + // reaction 9: H + O2 (+M) <=> HO2 (+M) + qf[0] = sc[0] * sc[7]; + qr[0] = sc[3]; + + // reaction 11: 2 OH (+M) <=> H2O2 (+M) + qf[1] = (sc[2] * sc[2]); + qr[1] = sc[6]; + + // reaction 48: CH2 + CO (+M) <=> CH2CO (+M) + qf[2] = sc[9] * sc[18]; + qr[2] = sc[27]; + + // reaction 55: CH2* + H2O (+M) <=> CH3OH (+M) + qf[3] = sc[5] * sc[10]; + qr[3] = sc[17]; + + // reaction 60: CH2O + H (+M) <=> CH2OH (+M) + qf[4] = sc[0] * sc[14]; + qr[4] = sc[16]; + + // reaction 61: CH2O + H (+M) <=> CH3O (+M) + qf[5] = sc[0] * sc[14]; + qr[5] = sc[15]; + + // reaction 68: CH3 + H (+M) <=> CH4 (+M) + qf[6] = sc[0] * sc[11]; + qr[6] = sc[12]; + + // reaction 70: CH3 + OH (+M) <=> CH3OH (+M) + qf[7] = sc[2] * sc[11]; + qr[7] = sc[17]; + + // reaction 81: 2 CH3 (+M) <=> C2H6 (+M) + qf[8] = (sc[11] * sc[11]); + qr[8] = sc[25]; + + // reaction 111: C2H3 (+M) <=> C2H2 + H (+M) + qf[9] = sc[22]; + qr[9] = sc[0] * sc[21]; + + // reaction 124: CH2CO + H (+M) <=> CH2CHO (+M) + qf[10] = sc[0] * sc[27]; + qr[10] = sc[29]; + + // reaction 128: C2H3 + H (+M) <=> C2H4 (+M) + qf[11] = sc[0] * sc[22]; + qr[11] = sc[23]; + + // reaction 139: C2H3 + CH3 (+M) <=> C3H6 (+M) + qf[12] = sc[11] * sc[22]; + qr[12] = sc[36]; + + // reaction 148: CH3 + CO (+M) <=> CH3CO (+M) + qf[13] = sc[11] * sc[18]; + qr[13] = sc[28]; + + // reaction 151: CH3 + HCO (+M) <=> CH3CHO (+M) + qf[14] = sc[11] * sc[13]; + qr[14] = sc[30]; + + // reaction 156: C2H4 (+M) <=> C2H2 + H2 (+M) + qf[15] = sc[23]; + qr[15] = sc[4] * sc[21]; + + // reaction 157: C2H4 + H (+M) <=> C2H5 (+M) + qf[16] = sc[0] * sc[23]; + qr[16] = sc[24]; + + // reaction 171: C2H5 + H (+M) <=> C2H6 (+M) + qf[17] = sc[0] * sc[24]; + qr[17] = sc[25]; + + // reaction 179: C2H3 + C2H5 (+M) <=> C4H81 (+M) + qf[18] = sc[22] * sc[24]; + qr[18] = sc[49]; + + // reaction 199: H + aC3H5 (+M) <=> C3H6 (+M) + qf[19] = sc[0] * sc[34]; + qr[19] = sc[36]; + + // reaction 207: CH3 + aC3H5 (+M) <=> C4H81 (+M) + qf[20] = sc[11] * sc[34]; + qr[20] = sc[49]; + + // reaction 211: C3H6 + H (+M) <=> nC3H7 (+M) + qf[21] = sc[0] * sc[36]; + qr[21] = sc[37]; + + // reaction 212: C3H6 + H (+M) <=> iC3H7 (+M) + qf[22] = sc[0] * sc[36]; + qr[22] = sc[38]; + + // reaction 279: C6H12 + H (+M) <=> C3H6 + nC3H7 (+M) + qf[23] = sc[0] * sc[52]; + qr[23] = sc[36] * sc[37]; + + // reaction 282: C5H10 + H (+M) <=> C2H5 + C3H6 (+M) + qf[24] = sc[0] * sc[54]; + qr[24] = sc[24] * sc[36]; + + // reaction 24: CO + O (+M) <=> CO2 (+M) + qf[25] = sc[1] * sc[18]; + qr[25] = sc[19]; + + // reaction 4: 2 H + M <=> H2 + M + qf[26] = (sc[0] * sc[0]); + qr[26] = sc[4]; + + // reaction 5: 2 H + H2O <=> H2 + H2O + qf[27] = (sc[0] * sc[0]) * sc[5]; + qr[27] = sc[4] * sc[5]; + + // reaction 6: H + OH + M <=> H2O + M + qf[28] = sc[0] * sc[2]; + qr[28] = sc[5]; + + // reaction 7: H + O + M <=> OH + M + qf[29] = sc[0] * sc[1]; + qr[29] = sc[2]; + + // reaction 8: 2 O + M <=> O2 + M + qf[30] = (sc[1] * sc[1]); + qr[30] = sc[7]; + + // reaction 32: HCO + M <=> CO + H + M + qf[31] = sc[13]; + qr[31] = sc[0] * sc[18]; + + // reaction 33: HCO + H2O <=> CO + H + H2O + qf[32] = sc[5] * sc[13]; + qr[32] = sc[0] * sc[5] * sc[18]; + + // reaction 0: H + O2 <=> O + OH + qf[33] = sc[0] * sc[7]; + qr[33] = sc[1] * sc[2]; + + // reaction 1: H2 + O <=> H + OH + qf[34] = sc[1] * sc[4]; + qr[34] = sc[0] * sc[2]; + + // reaction 2: H2 + OH <=> H + H2O + qf[35] = sc[2] * sc[4]; + qr[35] = sc[0] * sc[5]; + + // reaction 3: 2 OH <=> H2O + O + qf[36] = (sc[2] * sc[2]); + qr[36] = sc[1] * sc[5]; + + // reaction 10: H2 + O2 <=> H + HO2 + qf[37] = sc[4] * sc[7]; + qr[37] = sc[0] * sc[3]; + + // reaction 12: H + HO2 <=> H2O + O + qf[38] = sc[0] * sc[3]; + qr[38] = sc[1] * sc[5]; + + // reaction 13: H + HO2 <=> 2 OH + qf[39] = sc[0] * sc[3]; + qr[39] = (sc[2] * sc[2]); + + // reaction 14: HO2 + O <=> O2 + OH + qf[40] = sc[1] * sc[3]; + qr[40] = sc[2] * sc[7]; + + // reaction 15: HO2 + OH <=> H2O + O2 + qf[41] = sc[2] * sc[3]; + qr[41] = sc[5] * sc[7]; + + // reaction 16: HO2 + OH <=> H2O + O2 + qf[42] = sc[2] * sc[3]; + qr[42] = sc[5] * sc[7]; + + // reaction 17: 2 HO2 <=> H2O2 + O2 + qf[43] = (sc[3] * sc[3]); + qr[43] = sc[6] * sc[7]; + + // reaction 18: 2 HO2 <=> H2O2 + O2 + qf[44] = (sc[3] * sc[3]); + qr[44] = sc[6] * sc[7]; + + // reaction 19: H + H2O2 <=> H2 + HO2 + qf[45] = sc[0] * sc[6]; + qr[45] = sc[3] * sc[4]; + + // reaction 20: H + H2O2 <=> H2O + OH + qf[46] = sc[0] * sc[6]; + qr[46] = sc[2] * sc[5]; + + // reaction 21: H2O2 + O <=> HO2 + OH + qf[47] = sc[1] * sc[6]; + qr[47] = sc[2] * sc[3]; + + // reaction 22: H2O2 + OH <=> H2O + HO2 + qf[48] = sc[2] * sc[6]; + qr[48] = sc[3] * sc[5]; + + // reaction 23: H2O2 + OH <=> H2O + HO2 + qf[49] = sc[2] * sc[6]; + qr[49] = sc[3] * sc[5]; + + // reaction 25: CO + OH <=> CO2 + H + qf[50] = sc[2] * sc[18]; + qr[50] = sc[0] * sc[19]; + + // reaction 26: CO + OH <=> CO2 + H + qf[51] = sc[2] * sc[18]; + qr[51] = sc[0] * sc[19]; + + // reaction 27: CO + HO2 <=> CO2 + OH + qf[52] = sc[3] * sc[18]; + qr[52] = sc[2] * sc[19]; + + // reaction 28: H + HCO <=> CO + H2 + qf[53] = sc[0] * sc[13]; + qr[53] = sc[4] * sc[18]; + + // reaction 29: HCO + O <=> CO + OH + qf[54] = sc[1] * sc[13]; + qr[54] = sc[2] * sc[18]; + + // reaction 30: HCO + O <=> CO2 + H + qf[55] = sc[1] * sc[13]; + qr[55] = sc[0] * sc[19]; + + // reaction 31: HCO + OH <=> CO + H2O + qf[56] = sc[2] * sc[13]; + qr[56] = sc[5] * sc[18]; + + // reaction 34: HCO + O2 <=> CO + HO2 + qf[57] = sc[7] * sc[13]; + qr[57] = sc[3] * sc[18]; + + // reaction 35: CH + O <=> CO + H + qf[58] = sc[1] * sc[8]; + qr[58] = sc[0] * sc[18]; + + // reaction 36: CH + OH <=> H + HCO + qf[59] = sc[2] * sc[8]; + qr[59] = sc[0] * sc[13]; + + // reaction 37: CH + H2 <=> CH2 + H + qf[60] = sc[4] * sc[8]; + qr[60] = sc[0] * sc[9]; + + // reaction 38: CH + H2O <=> CH2O + H + qf[61] = sc[5] * sc[8]; + qr[61] = sc[0] * sc[14]; + + // reaction 39: CH + O2 <=> HCO + O + qf[62] = sc[7] * sc[8]; + qr[62] = sc[1] * sc[13]; + + // reaction 40: CH + CO2 <=> CO + HCO + qf[63] = sc[8] * sc[19]; + qr[63] = sc[13] * sc[18]; + + // reaction 41: CH2 + O <=> H + HCO + qf[64] = sc[1] * sc[9]; + qr[64] = sc[0] * sc[13]; + + // reaction 42: CH2 + OH <=> CH2O + H + qf[65] = sc[2] * sc[9]; + qr[65] = sc[0] * sc[14]; + + // reaction 43: CH2 + OH <=> CH + H2O + qf[66] = sc[2] * sc[9]; + qr[66] = sc[5] * sc[8]; + + // reaction 44: CH2 + H2 <=> CH3 + H + qf[67] = sc[4] * sc[9]; + qr[67] = sc[0] * sc[11]; + + // reaction 45: CH2 + O2 <=> HCO + OH + qf[68] = sc[7] * sc[9]; + qr[68] = sc[2] * sc[13]; + + // reaction 46: CH2 + O2 <=> CO2 + 2 H + qf[69] = sc[7] * sc[9]; + qr[69] = (sc[0] * sc[0]) * sc[19]; + + // reaction 47: CH2 + HO2 <=> CH2O + OH + qf[70] = sc[3] * sc[9]; + qr[70] = sc[2] * sc[14]; + + // reaction 49: CH2* + N2 <=> CH2 + N2 + qf[71] = sc[10] * sc[55]; + qr[71] = sc[9] * sc[55]; + + // reaction 50: CH2* + H <=> CH + H2 + qf[72] = sc[0] * sc[10]; + qr[72] = sc[4] * sc[8]; + + // reaction 51: CH2* + OH <=> CH2O + H + qf[73] = sc[2] * sc[10]; + qr[73] = sc[0] * sc[14]; + + // reaction 52: CH2* + H2 <=> CH3 + H + qf[74] = sc[4] * sc[10]; + qr[74] = sc[0] * sc[11]; + + // reaction 53: CH2* + O2 <=> CO + H + OH + qf[75] = sc[7] * sc[10]; + qr[75] = sc[0] * sc[2] * sc[18]; + + // reaction 54: CH2* + O2 <=> CO + H2O + qf[76] = sc[7] * sc[10]; + qr[76] = sc[5] * sc[18]; + + // reaction 56: CH2* + H2O <=> CH2 + H2O + qf[77] = sc[5] * sc[10]; + qr[77] = sc[5] * sc[9]; + + // reaction 57: CH2* + CO <=> CH2 + CO + qf[78] = sc[10] * sc[18]; + qr[78] = sc[9] * sc[18]; + + // reaction 58: CH2* + CO2 <=> CH2 + CO2 + qf[79] = sc[10] * sc[19]; + qr[79] = sc[9] * sc[19]; + + // reaction 59: CH2* + CO2 <=> CH2O + CO + qf[80] = sc[10] * sc[19]; + qr[80] = sc[14] * sc[18]; + + // reaction 62: CH2O + H <=> H2 + HCO + qf[81] = sc[0] * sc[14]; + qr[81] = sc[4] * sc[13]; + + // reaction 63: CH2O + O <=> HCO + OH + qf[82] = sc[1] * sc[14]; + qr[82] = sc[2] * sc[13]; + + // reaction 64: CH2O + OH <=> H2O + HCO + qf[83] = sc[2] * sc[14]; + qr[83] = sc[5] * sc[13]; + + // reaction 65: CH2O + O2 <=> HCO + HO2 + qf[84] = sc[7] * sc[14]; + qr[84] = sc[3] * sc[13]; + + // reaction 66: CH2O + HO2 <=> H2O2 + HCO + qf[85] = sc[3] * sc[14]; + qr[85] = sc[6] * sc[13]; + + // reaction 67: CH + CH2O <=> CH2CO + H + qf[86] = sc[8] * sc[14]; + qr[86] = sc[0] * sc[27]; + + // reaction 69: CH3 + O <=> CH2O + H + qf[87] = sc[1] * sc[11]; + qr[87] = sc[0] * sc[14]; + + // reaction 71: CH3 + OH <=> CH2 + H2O + qf[88] = sc[2] * sc[11]; + qr[88] = sc[5] * sc[9]; + + // reaction 72: CH3 + OH <=> CH2* + H2O + qf[89] = sc[2] * sc[11]; + qr[89] = sc[5] * sc[10]; + + // reaction 73: CH3 + O2 <=> CH3O + O + qf[90] = sc[7] * sc[11]; + qr[90] = sc[1] * sc[15]; + + // reaction 74: CH3 + O2 <=> CH2O + OH + qf[91] = sc[7] * sc[11]; + qr[91] = sc[2] * sc[14]; + + // reaction 75: CH3 + HO2 <=> CH4 + O2 + qf[92] = sc[3] * sc[11]; + qr[92] = sc[7] * sc[12]; + + // reaction 76: CH3 + HO2 <=> CH3O + OH + qf[93] = sc[3] * sc[11]; + qr[93] = sc[2] * sc[15]; + + // reaction 77: CH + CH3 <=> C2H3 + H + qf[94] = sc[8] * sc[11]; + qr[94] = sc[0] * sc[22]; + + // reaction 78: CH3 + HCO <=> CH4 + CO + qf[95] = sc[11] * sc[13]; + qr[95] = sc[12] * sc[18]; + + // reaction 79: CH2O + CH3 <=> CH4 + HCO + qf[96] = sc[11] * sc[14]; + qr[96] = sc[12] * sc[13]; + + // reaction 80: CH2 + CH3 <=> C2H4 + H + qf[97] = sc[9] * sc[11]; + qr[97] = sc[0] * sc[23]; + + // reaction 82: 2 CH3 <=> C2H5 + H + qf[98] = (sc[11] * sc[11]); + qr[98] = sc[0] * sc[24]; + + // reaction 83: CH3 + HCCO <=> C2H4 + CO + qf[99] = sc[11] * sc[26]; + qr[99] = sc[18] * sc[23]; + + // reaction 84: CH3O + H <=> CH2O + H2 + qf[100] = sc[0] * sc[15]; + qr[100] = sc[4] * sc[14]; + + // reaction 85: CH3O + H <=> CH3 + OH + qf[101] = sc[0] * sc[15]; + qr[101] = sc[2] * sc[11]; + + // reaction 86: CH3O + H <=> CH2* + H2O + qf[102] = sc[0] * sc[15]; + qr[102] = sc[5] * sc[10]; + + // reaction 87: CH3O + OH <=> CH2O + H2O + qf[103] = sc[2] * sc[15]; + qr[103] = sc[5] * sc[14]; + + // reaction 88: CH3O + O2 <=> CH2O + HO2 + qf[104] = sc[7] * sc[15]; + qr[104] = sc[3] * sc[14]; + + // reaction 89: CH2OH + H <=> CH2O + H2 + qf[105] = sc[0] * sc[16]; + qr[105] = sc[4] * sc[14]; + + // reaction 90: CH2OH + H <=> CH3 + OH + qf[106] = sc[0] * sc[16]; + qr[106] = sc[2] * sc[11]; + + // reaction 91: CH2OH + H <=> CH2* + H2O + qf[107] = sc[0] * sc[16]; + qr[107] = sc[5] * sc[10]; + + // reaction 92: CH2OH + O2 <=> CH2O + HO2 + qf[108] = sc[7] * sc[16]; + qr[108] = sc[3] * sc[14]; + + // reaction 93: CH4 + H <=> CH3 + H2 + qf[109] = sc[0] * sc[12]; + qr[109] = sc[4] * sc[11]; + + // reaction 94: CH4 + O <=> CH3 + OH + qf[110] = sc[1] * sc[12]; + qr[110] = sc[2] * sc[11]; + + // reaction 95: CH4 + OH <=> CH3 + H2O + qf[111] = sc[2] * sc[12]; + qr[111] = sc[5] * sc[11]; + + // reaction 96: CH + CH4 <=> C2H4 + H + qf[112] = sc[8] * sc[12]; + qr[112] = sc[0] * sc[23]; + + // reaction 97: CH2 + CH4 <=> 2 CH3 + qf[113] = sc[9] * sc[12]; + qr[113] = (sc[11] * sc[11]); + + // reaction 98: CH2* + CH4 <=> 2 CH3 + qf[114] = sc[10] * sc[12]; + qr[114] = (sc[11] * sc[11]); + + // reaction 99: CH3OH + H <=> CH2OH + H2 + qf[115] = sc[0] * sc[17]; + qr[115] = sc[4] * sc[16]; + + // reaction 100: CH3OH + H <=> CH3O + H2 + qf[116] = sc[0] * sc[17]; + qr[116] = sc[4] * sc[15]; + + // reaction 101: CH3OH + O <=> CH2OH + OH + qf[117] = sc[1] * sc[17]; + qr[117] = sc[2] * sc[16]; + + // reaction 102: CH3OH + OH <=> CH2OH + H2O + qf[118] = sc[2] * sc[17]; + qr[118] = sc[5] * sc[16]; + + // reaction 103: CH3OH + OH <=> CH3O + H2O + qf[119] = sc[2] * sc[17]; + qr[119] = sc[5] * sc[15]; + + // reaction 104: C2H + O <=> CH + CO + qf[120] = sc[1] * sc[20]; + qr[120] = sc[8] * sc[18]; + + // reaction 105: C2H + OH <=> H + HCCO + qf[121] = sc[2] * sc[20]; + qr[121] = sc[0] * sc[26]; + + // reaction 106: C2H + O2 <=> CO + HCO + qf[122] = sc[7] * sc[20]; + qr[122] = sc[13] * sc[18]; + + // reaction 107: C2H + H2 <=> C2H2 + H + qf[123] = sc[4] * sc[20]; + qr[123] = sc[0] * sc[21]; + + // reaction 108: H + HCCO <=> CH2* + CO + qf[124] = sc[0] * sc[26]; + qr[124] = sc[10] * sc[18]; + + // reaction 109: HCCO + O <=> 2 CO + H + qf[125] = sc[1] * sc[26]; + qr[125] = sc[0] * (sc[18] * sc[18]); + + // reaction 110: HCCO + O2 <=> 2 CO + OH + qf[126] = sc[7] * sc[26]; + qr[126] = sc[2] * (sc[18] * sc[18]); + + // reaction 112: C2H2 + O <=> C2H + OH + qf[127] = sc[1] * sc[21]; + qr[127] = sc[2] * sc[20]; + + // reaction 113: C2H2 + O <=> CH2 + CO + qf[128] = sc[1] * sc[21]; + qr[128] = sc[9] * sc[18]; + + // reaction 114: C2H2 + O <=> H + HCCO + qf[129] = sc[1] * sc[21]; + qr[129] = sc[0] * sc[26]; + + // reaction 115: C2H2 + OH <=> CH2CO + H + qf[130] = sc[2] * sc[21]; + qr[130] = sc[0] * sc[27]; + + // reaction 116: C2H2 + OH <=> CH2CO + H + qf[131] = sc[2] * sc[21]; + qr[131] = sc[0] * sc[27]; + + // reaction 117: C2H2 + OH <=> C2H + H2O + qf[132] = sc[2] * sc[21]; + qr[132] = sc[5] * sc[20]; + + // reaction 118: C2H2 + HCO <=> C2H3 + CO + qf[133] = sc[13] * sc[21]; + qr[133] = sc[18] * sc[22]; + + // reaction 119: C2H2 + CH2 <=> C3H3 + H + qf[134] = sc[9] * sc[21]; + qr[134] = sc[0] * sc[31]; + + // reaction 120: C2H2 + CH2* <=> C3H3 + H + qf[135] = sc[10] * sc[21]; + qr[135] = sc[0] * sc[31]; + + // reaction 121: C2H + C2H2 <=> C4H2 + H + qf[136] = sc[20] * sc[21]; + qr[136] = sc[0] * sc[40]; + + // reaction 122: C2H2 + CH3 <=> H + pC3H4 + qf[137] = sc[11] * sc[21]; + qr[137] = sc[0] * sc[32]; + + // reaction 123: C2H2 + CH3 <=> H + aC3H4 + qf[138] = sc[11] * sc[21]; + qr[138] = sc[0] * sc[33]; + + // reaction 125: CH2CO + H <=> H2 + HCCO + qf[139] = sc[0] * sc[27]; + qr[139] = sc[4] * sc[26]; + + // reaction 126: CH2CO + H <=> CH3 + CO + qf[140] = sc[0] * sc[27]; + qr[140] = sc[11] * sc[18]; + + // reaction 127: CH2CO + OH <=> H2O + HCCO + qf[141] = sc[2] * sc[27]; + qr[141] = sc[5] * sc[26]; + + // reaction 129: C2H3 + H <=> C2H2 + H2 + qf[142] = sc[0] * sc[22]; + qr[142] = sc[4] * sc[21]; + + // reaction 130: C2H3 + O <=> CH2CO + H + qf[143] = sc[1] * sc[22]; + qr[143] = sc[0] * sc[27]; + + // reaction 131: C2H3 + O <=> CH3 + CO + qf[144] = sc[1] * sc[22]; + qr[144] = sc[11] * sc[18]; + + // reaction 132: C2H3 + OH <=> C2H2 + H2O + qf[145] = sc[2] * sc[22]; + qr[145] = sc[5] * sc[21]; + + // reaction 133: C2H3 + O2 <=> C2H2 + HO2 + qf[146] = sc[7] * sc[22]; + qr[146] = sc[3] * sc[21]; + + // reaction 134: C2H3 + O2 <=> CH2CHO + O + qf[147] = sc[7] * sc[22]; + qr[147] = sc[1] * sc[29]; + + // reaction 135: C2H3 + O2 <=> CH2O + HCO + qf[148] = sc[7] * sc[22]; + qr[148] = sc[13] * sc[14]; + + // reaction 136: C2H3 + HO2 <=> CH2CHO + OH + qf[149] = sc[3] * sc[22]; + qr[149] = sc[2] * sc[29]; + + // reaction 137: C2H3 + HCO <=> C2H4 + CO + qf[150] = sc[13] * sc[22]; + qr[150] = sc[18] * sc[23]; + + // reaction 138: C2H3 + HCO <=> C2H3CHO + qf[151] = sc[13] * sc[22]; + qr[151] = sc[39]; + + // reaction 140: C2H3 + CH3 <=> H + aC3H5 + qf[152] = sc[11] * sc[22]; + qr[152] = sc[0] * sc[34]; + + // reaction 141: CH2CHO <=> CH3 + CO + qf[153] = sc[29]; + qr[153] = sc[11] * sc[18]; + + // reaction 142: CH2CHO + H <=> CH3CO + H + qf[154] = sc[0] * sc[29]; + qr[154] = sc[0] * sc[28]; + + // reaction 143: CH2CHO + H <=> CH3 + HCO + qf[155] = sc[0] * sc[29]; + qr[155] = sc[11] * sc[13]; + + // reaction 144: CH2CHO + H <=> CH2CO + H2 + qf[156] = sc[0] * sc[29]; + qr[156] = sc[4] * sc[27]; + + // reaction 145: CH2CHO + OH <=> CH2CO + H2O + qf[157] = sc[2] * sc[29]; + qr[157] = sc[5] * sc[27]; + + // reaction 146: CH2CHO + O2 <=> CH2CO + HO2 + qf[158] = sc[7] * sc[29]; + qr[158] = sc[3] * sc[27]; + + // reaction 147: CH2CHO + O2 <=> CH2O + CO + OH + qf[159] = sc[7] * sc[29]; + qr[159] = sc[2] * sc[14] * sc[18]; + + // reaction 149: CH3CO + H <=> CH3 + HCO + qf[160] = sc[0] * sc[28]; + qr[160] = sc[11] * sc[13]; + + // reaction 150: CH3CO + HO2 <=> CH3 + CO2 + OH + qf[161] = sc[3] * sc[28]; + qr[161] = sc[2] * sc[11] * sc[19]; + + // reaction 152: CH3CHO + H <=> CH3CO + H2 + qf[162] = sc[0] * sc[30]; + qr[162] = sc[4] * sc[28]; + + // reaction 153: CH3CHO + OH <=> CH3CO + H2O + qf[163] = sc[2] * sc[30]; + qr[163] = sc[5] * sc[28]; + + // reaction 154: CH3 + CH3CHO <=> CH3CO + CH4 + qf[164] = sc[11] * sc[30]; + qr[164] = sc[12] * sc[28]; + + // reaction 155: CH3CHO + O2 <=> CH3CO + HO2 + qf[165] = sc[7] * sc[30]; + qr[165] = sc[3] * sc[28]; + + // reaction 158: C2H4 + H <=> C2H3 + H2 + qf[166] = sc[0] * sc[23]; + qr[166] = sc[4] * sc[22]; + + // reaction 159: C2H4 + O <=> C2H3 + OH + qf[167] = sc[1] * sc[23]; + qr[167] = sc[2] * sc[22]; + + // reaction 160: C2H4 + O <=> CH3 + HCO + qf[168] = sc[1] * sc[23]; + qr[168] = sc[11] * sc[13]; + + // reaction 161: C2H4 + O <=> CH2 + CH2O + qf[169] = sc[1] * sc[23]; + qr[169] = sc[9] * sc[14]; + + // reaction 162: C2H4 + OH <=> C2H3 + H2O + qf[170] = sc[2] * sc[23]; + qr[170] = sc[5] * sc[22]; + + // reaction 163: C2H4 + HCO <=> C2H5 + CO + qf[171] = sc[13] * sc[23]; + qr[171] = sc[18] * sc[24]; + + // reaction 164: C2H4 + CH <=> H + aC3H4 + qf[172] = sc[8] * sc[23]; + qr[172] = sc[0] * sc[33]; + + // reaction 165: C2H4 + CH <=> H + pC3H4 + qf[173] = sc[8] * sc[23]; + qr[173] = sc[0] * sc[32]; + + // reaction 166: C2H4 + CH2 <=> H + aC3H5 + qf[174] = sc[9] * sc[23]; + qr[174] = sc[0] * sc[34]; + + // reaction 167: C2H4 + CH2* <=> H + aC3H5 + qf[175] = sc[10] * sc[23]; + qr[175] = sc[0] * sc[34]; + + // reaction 168: C2H4 + CH3 <=> C2H3 + CH4 + qf[176] = sc[11] * sc[23]; + qr[176] = sc[12] * sc[22]; + + // reaction 169: C2H4 + CH3 <=> nC3H7 + qf[177] = sc[11] * sc[23]; + qr[177] = sc[37]; + + // reaction 170: C2H3 + C2H4 <=> C4H7 + qf[178] = sc[22] * sc[23]; + qr[178] = sc[48]; + + // reaction 172: C2H5 + H <=> C2H4 + H2 + qf[179] = sc[0] * sc[24]; + qr[179] = sc[4] * sc[23]; + + // reaction 173: C2H5 + O <=> CH2O + CH3 + qf[180] = sc[1] * sc[24]; + qr[180] = sc[11] * sc[14]; + + // reaction 174: C2H5 + O <=> CH3CHO + H + qf[181] = sc[1] * sc[24]; + qr[181] = sc[0] * sc[30]; + + // reaction 175: C2H5 + O2 <=> C2H4 + HO2 + qf[182] = sc[7] * sc[24]; + qr[182] = sc[3] * sc[23]; + + // reaction 176: C2H5 + HO2 <=> C2H6 + O2 + qf[183] = sc[3] * sc[24]; + qr[183] = sc[7] * sc[25]; + + // reaction 177: C2H5 + HO2 <=> C2H4 + H2O2 + qf[184] = sc[3] * sc[24]; + qr[184] = sc[6] * sc[23]; + + // reaction 178: C2H5 + HO2 <=> CH2O + CH3 + OH + qf[185] = sc[3] * sc[24]; + qr[185] = sc[2] * sc[11] * sc[14]; + + // reaction 180: C2H3 + C2H5 <=> CH3 + aC3H5 + qf[186] = sc[22] * sc[24]; + qr[186] = sc[11] * sc[34]; + + // reaction 181: C2H6 + H <=> C2H5 + H2 + qf[187] = sc[0] * sc[25]; + qr[187] = sc[4] * sc[24]; + + // reaction 182: C2H6 + O <=> C2H5 + OH + qf[188] = sc[1] * sc[25]; + qr[188] = sc[2] * sc[24]; + + // reaction 183: C2H6 + OH <=> C2H5 + H2O + qf[189] = sc[2] * sc[25]; + qr[189] = sc[5] * sc[24]; + + // reaction 184: C2H6 + CH2* <=> C2H5 + CH3 + qf[190] = sc[10] * sc[25]; + qr[190] = sc[11] * sc[24]; + + // reaction 185: C2H6 + CH3 <=> C2H5 + CH4 + qf[191] = sc[11] * sc[25]; + qr[191] = sc[12] * sc[24]; + + // reaction 186: C3H3 + H <=> pC3H4 + qf[192] = sc[0] * sc[31]; + qr[192] = sc[32]; + + // reaction 187: C3H3 + O <=> C2H + CH2O + qf[193] = sc[1] * sc[31]; + qr[193] = sc[14] * sc[20]; + + // reaction 188: C3H3 + O2 <=> CH2CO + HCO + qf[194] = sc[7] * sc[31]; + qr[194] = sc[13] * sc[27]; + + // reaction 189: C3H3 + HO2 <=> O2 + pC3H4 + qf[195] = sc[3] * sc[31]; + qr[195] = sc[7] * sc[32]; + + // reaction 190: H + aC3H4 <=> CH3CCH2 + qf[196] = sc[0] * sc[33]; + qr[196] = sc[35]; + + // reaction 191: H + aC3H4 <=> aC3H5 + qf[197] = sc[0] * sc[33]; + qr[197] = sc[34]; + + // reaction 192: O + aC3H4 <=> C2H4 + CO + qf[198] = sc[1] * sc[33]; + qr[198] = sc[18] * sc[23]; + + // reaction 193: OH + aC3H4 <=> C3H3 + H2O + qf[199] = sc[2] * sc[33]; + qr[199] = sc[5] * sc[31]; + + // reaction 194: pC3H4 <=> aC3H4 + qf[200] = sc[32]; + qr[200] = sc[33]; + + // reaction 195: H + pC3H4 <=> H + aC3H4 + qf[201] = sc[0] * sc[32]; + qr[201] = sc[0] * sc[33]; + + // reaction 196: H + pC3H4 <=> CH3CCH2 + qf[202] = sc[0] * sc[32]; + qr[202] = sc[35]; + + // reaction 197: O + pC3H4 <=> C2H4 + CO + qf[203] = sc[1] * sc[32]; + qr[203] = sc[18] * sc[23]; + + // reaction 198: OH + pC3H4 <=> C3H3 + H2O + qf[204] = sc[2] * sc[32]; + qr[204] = sc[5] * sc[31]; + + // reaction 200: H + aC3H5 <=> H2 + aC3H4 + qf[205] = sc[0] * sc[34]; + qr[205] = sc[4] * sc[33]; + + // reaction 201: O + aC3H5 <=> C2H3CHO + H + qf[206] = sc[1] * sc[34]; + qr[206] = sc[0] * sc[39]; + + // reaction 202: OH + aC3H5 <=> C2H3CHO + 2 H + qf[207] = sc[2] * sc[34]; + qr[207] = (sc[0] * sc[0]) * sc[39]; + + // reaction 203: OH + aC3H5 <=> H2O + aC3H4 + qf[208] = sc[2] * sc[34]; + qr[208] = sc[5] * sc[33]; + + // reaction 204: HO2 + aC3H5 <=> C3H6 + O2 + qf[209] = sc[3] * sc[34]; + qr[209] = sc[7] * sc[36]; + + // reaction 205: HO2 + aC3H5 <=> C2H3 + CH2O + OH + qf[210] = sc[3] * sc[34]; + qr[210] = sc[2] * sc[14] * sc[22]; + + // reaction 206: HCO + aC3H5 <=> C3H6 + CO + qf[211] = sc[13] * sc[34]; + qr[211] = sc[18] * sc[36]; + + // reaction 208: CH3 + aC3H5 <=> CH4 + aC3H4 + qf[212] = sc[11] * sc[34]; + qr[212] = sc[12] * sc[33]; + + // reaction 209: CH3CCH2 + O2 <=> CH2O + CH3CO + qf[213] = sc[7] * sc[35]; + qr[213] = sc[14] * sc[28]; + + // reaction 210: CH3CCH2 + HO2 <=> CH2CO + CH3 + OH + qf[214] = sc[3] * sc[35]; + qr[214] = sc[2] * sc[11] * sc[27]; + + // reaction 213: C3H6 + H <=> C2H4 + CH3 + qf[215] = sc[0] * sc[36]; + qr[215] = sc[11] * sc[23]; + + // reaction 214: C3H6 + H <=> H2 + aC3H5 + qf[216] = sc[0] * sc[36]; + qr[216] = sc[4] * sc[34]; + + // reaction 215: C3H6 + H <=> CH3CCH2 + H2 + qf[217] = sc[0] * sc[36]; + qr[217] = sc[4] * sc[35]; + + // reaction 216: C3H6 + O <=> CH2CO + CH3 + H + qf[218] = sc[1] * sc[36]; + qr[218] = sc[0] * sc[11] * sc[27]; + + // reaction 217: C3H6 + O <=> C2H3CHO + 2 H + qf[219] = sc[1] * sc[36]; + qr[219] = (sc[0] * sc[0]) * sc[39]; + + // reaction 218: C3H6 + O <=> C2H5 + HCO + qf[220] = sc[1] * sc[36]; + qr[220] = sc[13] * sc[24]; + + // reaction 219: C3H6 + O <=> OH + aC3H5 + qf[221] = sc[1] * sc[36]; + qr[221] = sc[2] * sc[34]; + + // reaction 220: C3H6 + O <=> CH3CCH2 + OH + qf[222] = sc[1] * sc[36]; + qr[222] = sc[2] * sc[35]; + + // reaction 221: C3H6 + OH <=> H2O + aC3H5 + qf[223] = sc[2] * sc[36]; + qr[223] = sc[5] * sc[34]; + + // reaction 222: C3H6 + OH <=> CH3CCH2 + H2O + qf[224] = sc[2] * sc[36]; + qr[224] = sc[5] * sc[35]; + + // reaction 223: C3H6 + CH3 <=> CH4 + aC3H5 + qf[225] = sc[11] * sc[36]; + qr[225] = sc[12] * sc[34]; + + // reaction 224: C2H3CHO + O <=> C2H3 + CO + OH + qf[226] = sc[1] * sc[39]; + qr[226] = sc[2] * sc[18] * sc[22]; + + // reaction 225: C2H3CHO + O <=> CH2CO + CH2O + qf[227] = sc[1] * sc[39]; + qr[227] = sc[14] * sc[27]; + + // reaction 226: H + iC3H7 <=> C2H5 + CH3 + qf[228] = sc[0] * sc[38]; + qr[228] = sc[11] * sc[24]; + + // reaction 227: O + iC3H7 <=> CH3 + CH3CHO + qf[229] = sc[1] * sc[38]; + qr[229] = sc[11] * sc[30]; + + // reaction 228: OH + iC3H7 <=> C3H6 + H2O + qf[230] = sc[2] * sc[38]; + qr[230] = sc[5] * sc[36]; + + // reaction 229: O2 + iC3H7 <=> C3H6 + HO2 + qf[231] = sc[7] * sc[38]; + qr[231] = sc[3] * sc[36]; + + // reaction 230: HO2 + iC3H7 <=> CH3 + CH3CHO + OH + qf[232] = sc[3] * sc[38]; + qr[232] = sc[2] * sc[11] * sc[30]; + + // reaction 231: CH3 + iC3H7 <=> C3H6 + CH4 + qf[233] = sc[11] * sc[38]; + qr[233] = sc[12] * sc[36]; + + // reaction 232: H + nC3H7 <=> C2H5 + CH3 + qf[234] = sc[0] * sc[37]; + qr[234] = sc[11] * sc[24]; + + // reaction 233: OH + nC3H7 <=> C3H6 + H2O + qf[235] = sc[2] * sc[37]; + qr[235] = sc[5] * sc[36]; + + // reaction 234: O2 + nC3H7 <=> C3H6 + HO2 + qf[236] = sc[7] * sc[37]; + qr[236] = sc[3] * sc[36]; + + // reaction 235: HO2 + nC3H7 <=> C2H5 + CH2O + OH + qf[237] = sc[3] * sc[37]; + qr[237] = sc[2] * sc[14] * sc[24]; + + // reaction 236: CH3 + nC3H7 <=> C3H6 + CH4 + qf[238] = sc[11] * sc[37]; + qr[238] = sc[12] * sc[36]; + + // reaction 237: C4H2 + H <=> iC4H3 + qf[239] = sc[0] * sc[40]; + qr[239] = sc[41]; + + // reaction 238: H + iC4H3 <=> C4H2 + H2 + qf[240] = sc[0] * sc[41]; + qr[240] = sc[4] * sc[40]; + + // reaction 239: C4H4 + OH <=> H2O + iC4H3 + qf[241] = sc[2] * sc[42]; + qr[241] = sc[5] * sc[41]; + + // reaction 240: C4H5-2 <=> iC4H5 + qf[242] = sc[44]; + qr[242] = sc[43]; + + // reaction 241: C4H6 + H <=> C2H3 + C2H4 + qf[243] = sc[0] * sc[45]; + qr[243] = sc[22] * sc[23]; + + // reaction 242: C4H6 + OH <=> H2O + iC4H5 + qf[244] = sc[2] * sc[45]; + qr[244] = sc[5] * sc[43]; + + // reaction 243: C4H612 <=> H + iC4H5 + qf[245] = sc[46]; + qr[245] = sc[0] * sc[43]; + + // reaction 244: C4H6-2 <=> C4H5-2 + H + qf[246] = sc[47]; + qr[246] = sc[0] * sc[44]; + + // reaction 245: C4H7 <=> C4H6 + H + qf[247] = sc[48]; + qr[247] = sc[0] * sc[45]; + + // reaction 246: C4H7 + O2 <=> C4H6 + HO2 + qf[248] = sc[7] * sc[48]; + qr[248] = sc[3] * sc[45]; + + // reaction 247: C4H7 + HO2 <=> CH2O + OH + aC3H5 + qf[249] = sc[3] * sc[48]; + qr[249] = sc[2] * sc[14] * sc[34]; + + // reaction 248: C4H81 + H <=> C2H4 + C2H5 + qf[250] = sc[0] * sc[49]; + qr[250] = sc[23] * sc[24]; + + // reaction 249: C4H81 + H <=> C3H6 + CH3 + qf[251] = sc[0] * sc[49]; + qr[251] = sc[11] * sc[36]; + + // reaction 250: C4H81 + H <=> C4H7 + H2 + qf[252] = sc[0] * sc[49]; + qr[252] = sc[4] * sc[48]; + + // reaction 251: C4H81 + O <=> HCO + nC3H7 + qf[253] = sc[1] * sc[49]; + qr[253] = sc[13] * sc[37]; + + // reaction 252: C2H4 + C2H5 <=> pC4H9 + qf[254] = sc[23] * sc[24]; + qr[254] = sc[50]; + + // reaction 253: OH + pC4H9 <=> C4H81 + H2O + qf[255] = sc[2] * sc[50]; + qr[255] = sc[5] * sc[49]; + + // reaction 254: O2 + pC4H9 <=> C4H81 + HO2 + qf[256] = sc[7] * sc[50]; + qr[256] = sc[3] * sc[49]; + + // reaction 255: HO2 + pC4H9 <=> CH2O + OH + nC3H7 + qf[257] = sc[3] * sc[50]; + qr[257] = sc[2] * sc[14] * sc[37]; + + // reaction 256: CH3 + pC4H9 <=> C4H81 + CH4 + qf[258] = sc[11] * sc[50]; + qr[258] = sc[12] * sc[49]; + + // reaction 257: NC12H26 => 3 C2H4 + 2 nC3H7 + qf[259] = sc[51]; + qr[259] = 0.0; + + // reaction 258: NC12H26 => 2 C2H4 + 2 pC4H9 + qf[260] = sc[51]; + qr[260] = 0.0; + + // reaction 259: H + NC12H26 => 4 C2H4 + H2 + pC4H9 + qf[261] = sc[0] * sc[51]; + qr[261] = 0.0; + + // reaction 260: H + NC12H26 => 2 C2H4 + C4H81 + H2 + pC4H9 + qf[262] = sc[0] * sc[51]; + qr[262] = 0.0; + + // reaction 261: H + NC12H26 => C3H6 + C6H12 + H2 + nC3H7 + qf[263] = sc[0] * sc[51]; + qr[263] = 0.0; + + // reaction 262: H + NC12H26 => 2 C2H4 + C5H10 + H2 + nC3H7 + qf[264] = sc[0] * sc[51]; + qr[264] = 0.0; + + // reaction 263: H + NC12H26 => C2H4 + C6H12 + H2 + pC4H9 + qf[265] = sc[0] * sc[51]; + qr[265] = 0.0; + + // reaction 264: CH3 + NC12H26 => 4 C2H4 + CH4 + pC4H9 + qf[266] = sc[11] * sc[51]; + qr[266] = 0.0; + + // reaction 265: CH3 + NC12H26 => 2 C2H4 + C4H81 + CH4 + pC4H9 + qf[267] = sc[11] * sc[51]; + qr[267] = 0.0; + + // reaction 266: CH3 + NC12H26 => C3H6 + C6H12 + CH4 + nC3H7 + qf[268] = sc[11] * sc[51]; + qr[268] = 0.0; + + // reaction 267: CH3 + NC12H26 => 2 C2H4 + C5H10 + CH4 + nC3H7 + qf[269] = sc[11] * sc[51]; + qr[269] = 0.0; + + // reaction 268: CH3 + NC12H26 => C2H4 + C6H12 + CH4 + pC4H9 + qf[270] = sc[11] * sc[51]; + qr[270] = 0.0; + + // reaction 269: NC12H26 + O => 4 C2H4 + OH + pC4H9 + qf[271] = sc[1] * sc[51]; + qr[271] = 0.0; + + // reaction 270: NC12H26 + O => 2 C2H4 + C4H81 + OH + pC4H9 + qf[272] = sc[1] * sc[51]; + qr[272] = 0.0; + + // reaction 271: NC12H26 + O => C3H6 + C6H12 + OH + nC3H7 + qf[273] = sc[1] * sc[51]; + qr[273] = 0.0; + + // reaction 272: NC12H26 + O => 2 C2H4 + C5H10 + OH + nC3H7 + qf[274] = sc[1] * sc[51]; + qr[274] = 0.0; + + // reaction 273: NC12H26 + O => C2H4 + C6H12 + OH + pC4H9 + qf[275] = sc[1] * sc[51]; + qr[275] = 0.0; + + // reaction 274: NC12H26 + OH => 4 C2H4 + H2O + pC4H9 + qf[276] = sc[2] * sc[51]; + qr[276] = 0.0; + + // reaction 275: NC12H26 + OH => 2 C2H4 + C4H81 + H2O + pC4H9 + qf[277] = sc[2] * sc[51]; + qr[277] = 0.0; + + // reaction 276: NC12H26 + OH => C3H6 + C6H12 + H2O + nC3H7 + qf[278] = sc[2] * sc[51]; + qr[278] = 0.0; + + // reaction 277: NC12H26 + OH => 2 C2H4 + C5H10 + H2O + nC3H7 + qf[279] = sc[2] * sc[51]; + qr[279] = 0.0; + + // reaction 278: NC12H26 + OH => C2H4 + C6H12 + H2O + pC4H9 + qf[280] = sc[2] * sc[51]; + qr[280] = 0.0; + + // reaction 280: C6H12 + H <=> C2H4 + pC4H9 + qf[281] = sc[0] * sc[52]; + qr[281] = sc[23] * sc[50]; + + // reaction 281: C6H12 + H <=> C6H11 + H2 + qf[282] = sc[0] * sc[52]; + qr[282] = sc[4] * sc[53]; + + // reaction 283: C5H10 + H <=> C2H4 + nC3H7 + qf[283] = sc[0] * sc[54]; + qr[283] = sc[23] * sc[37]; + + // reaction 284: C5H10 + H <=> C2H4 + H2 + aC3H5 + qf[284] = sc[0] * sc[54]; + qr[284] = sc[4] * sc[23] * sc[34]; + + // reaction 285: C6H11 + H <=> C2H4 + CH3 + aC3H5 + qf[285] = sc[0] * sc[53]; + qr[285] = sc[11] * sc[23] * sc[34]; + + // reaction 286: C6H11 + HO2 => C2H4 + CH2O + OH + aC3H5 + qf[286] = sc[3] * sc[53]; + qr[286] = 0.0; + + // reaction 287: C6H12 + O <=> C2H4 + HCO + nC3H7 + qf[287] = sc[1] * sc[52]; + qr[287] = sc[13] * sc[23] * sc[37]; + + // reaction 288: C5H10 + O <=> HCO + pC4H9 + qf[288] = sc[1] * sc[54]; + qr[288] = sc[13] * sc[50]; + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 56; ++i) { + mixture += sc[i]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[56]; + gibbs(g_RT, T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + amrex::Real refC = 101325 / 8.31446 * invT; + amrex::Real refCinv = 1 / refC; + + // Evaluate the kfs + amrex::Real k_f, Corr; + amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; + + // reaction 0: H + O2 <=> O + OH + k_f = 26440000000 * exp((-0.671) * logT - (8575.31520197823) * invT); + qf[33] *= k_f; + qr[33] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[2] + g_RT[7])); + // reaction 1: H2 + O <=> H + OH + k_f = 0.04589 * exp((2.7) * logT - (3150.13632793755) * invT); + qf[34] *= k_f; + qr[34] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[2] + g_RT[4])); + // reaction 2: H2 + OH <=> H + H2O + k_f = 173.4 * exp((1.51) * logT - (1726.03316371019) * invT); + qf[35] *= k_f; + qr[35] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[4] - g_RT[5])); + // reaction 3: 2 OH <=> H2O + O + k_f = 0.03973 * exp((2.4) * logT - (-1061.78716484796) * invT); + qf[36] *= k_f; + qr[36] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[2] - g_RT[5])); + // reaction 4: 2 H + M <=> H2 + M + k_f = 1780000 * exp((-1) * logT); + Corr = mixture + (-1) * sc[4] + (-1) * sc[5] + (-1) * sc[19]; + qf[26] *= Corr * k_f; + qr[26] *= Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC); + // reaction 5: 2 H + H2O <=> H2 + H2O + k_f = 56240000 * exp((-1.25) * logT); + qf[27] *= k_f; + qr[27] *= k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC); + // reaction 6: H + OH + M <=> H2O + M + k_f = 44000000000 * exp((-2) * logT); + Corr = mixture + sc[4] + (5.3) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; + qf[28] *= Corr * k_f; + qr[28] *= Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[5])) * (refC); + // reaction 7: H + O + M <=> OH + M + k_f = 9428000 * exp((-1) * logT); + Corr = mixture + sc[4] + (11) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; + qf[29] *= Corr * k_f; + qr[29] *= Corr * k_f * exp(-(g_RT[0] + g_RT[1] - g_RT[2])) * (refC); + // reaction 8: 2 O + M <=> O2 + M + k_f = 120000 * exp((-1) * logT); + Corr = + mixture + (1.4) * sc[4] + (14.4) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; + qf[30] *= Corr * k_f; + qr[30] *= Corr * k_f * exp(-(2.000000 * g_RT[1] - g_RT[7])) * (refC); + // reaction 9: H + O2 (+M) <=> HO2 (+M) + k_f = 5116000 * exp((0.44) * logT); + Corr = mixture + (10.89) * sc[5] + (-0.15) * sc[7] + + (0.0900000000000001) * sc[18] + (1.18) * sc[19]; + redP = Corr / k_f * 63280000 * exp(-1.4 * logT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10((0.5) * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + 0.0); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[0] *= Corr * k_f; + qr[0] *= Corr * k_f * exp(-(g_RT[0] - g_RT[3] + g_RT[7])) * (refC); + // reaction 10: H2 + O2 <=> H + HO2 + k_f = 0.5916 * exp((2.433) * logT - (26923.0980538841) * invT); + qf[37] *= k_f; + qr[37] *= k_f * exp(-(-g_RT[0] - g_RT[3] + g_RT[4] + g_RT[7])); + // reaction 11: 2 OH (+M) <=> H2O2 (+M) + k_f = 111000000 * exp((-0.37) * logT); + Corr = mixture + sc[4] + (5) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; + redP = Corr / k_f * 201000 * exp(-0.584 * logT - (-1153.87581469022) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2654) * exp(-T * 0.0106382978723404) + + 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[1] *= Corr * k_f; + qr[1] *= Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC); + // reaction 12: H + HO2 <=> H2O + O + k_f = 3970000 * exp(-(337.658382754967) * invT); + qf[38] *= k_f; + qr[38] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[3] - g_RT[5])); + // reaction 13: H + HO2 <=> 2 OH + k_f = 74850000 * exp(-(148.448916412392) * invT); + qf[39] *= k_f; + qr[39] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[2] + g_RT[3])); + // reaction 14: HO2 + O <=> O2 + OH + k_f = 40000000; + qf[40] *= k_f; + qr[40] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[7])); + // reaction 15: HO2 + OH <=> H2O + O2 + k_f = 23750000 * exp(-(-251.60833290236) * invT); + qf[41] *= k_f; + qr[41] *= k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[5] - g_RT[7])); + // reaction 16: HO2 + OH <=> H2O + O2 + k_f = 10000000000 * exp(-(8720.74481839579) * invT); + qf[42] *= k_f; + qr[42] *= k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[5] - g_RT[7])); + // reaction 17: 2 HO2 <=> H2O2 + O2 + k_f = 130000 * exp(-(-820.243165261693) * invT); + qf[43] *= k_f; + qr[43] *= k_f * exp(-(2.000000 * g_RT[3] - g_RT[6] - g_RT[7])); + // reaction 18: 2 HO2 <=> H2O2 + O2 + k_f = 365800000 * exp(-(6038.59998965664) * invT); + qf[44] *= k_f; + qr[44] *= k_f * exp(-(2.000000 * g_RT[3] - g_RT[6] - g_RT[7])); + // reaction 19: H + H2O2 <=> H2 + HO2 + k_f = 6.05 * exp((2) * logT - (2616.72666218454) * invT); + qf[45] *= k_f; + qr[45] *= k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[4] + g_RT[6])); + // reaction 20: H + H2O2 <=> H2O + OH + k_f = 24100000 * exp(-(1997.77016324474) * invT); + qf[46] *= k_f; + qr[46] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[5] + g_RT[6])); + // reaction 21: H2O2 + O <=> HO2 + OH + k_f = 9.63 * exp((2) * logT - (1997.77016324474) * invT); + qf[47] *= k_f; + qr[47] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[3] + g_RT[6])); + // reaction 22: H2O2 + OH <=> H2O + HO2 + k_f = 2000000 * exp(-(214.873516298615) * invT); + qf[48] *= k_f; + qr[48] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[5] + g_RT[6])); + // reaction 23: H2O2 + OH <=> H2O + HO2 + k_f = 2.67e+35 * exp((-7) * logT - (18920.9466342575) * invT); + qf[49] *= k_f; + qr[49] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[5] + g_RT[6])); + // reaction 24: CO + O (+M) <=> CO2 (+M) + k_f = 13620 * exp(-(1199.66853127845) * invT); + Corr = mixture + sc[4] + (11) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; + redP = + Corr / k_f * 1173000000000 * exp(-2.79 * logT - (2108.98104638758) * invT); + Corr = redP / (1. + redP); + qf[25] *= Corr * k_f; + qr[25] *= Corr * k_f * exp(-(g_RT[1] + g_RT[18] - g_RT[19])) * (refC); + // reaction 25: CO + OH <=> CO2 + H + k_f = 800000 * exp((0.14) * logT - (3699.6489269963) * invT); + qf[50] *= k_f; + qr[50] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[18] - g_RT[19])); + // reaction 26: CO + OH <=> CO2 + H + k_f = 87840 * exp((0.03) * logT - (-8.05146665287551) * invT); + qf[51] *= k_f; + qr[51] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[18] - g_RT[19])); + // reaction 27: CO + HO2 <=> CO2 + OH + k_f = 30100000 * exp(-(11573.9833135086) * invT); + qf[52] *= k_f; + qr[52] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[18] - g_RT[19])); + // reaction 28: H + HCO <=> CO + H2 + k_f = 120000000; + qf[53] *= k_f; + qr[53] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[13] - g_RT[18])); + // reaction 29: HCO + O <=> CO + OH + k_f = 30000000; + qf[54] *= k_f; + qr[54] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[13] - g_RT[18])); + // reaction 30: HCO + O <=> CO2 + H + k_f = 30000000; + qf[55] *= k_f; + qr[55] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[13] - g_RT[19])); + // reaction 31: HCO + OH <=> CO + H2O + k_f = 30200000; + qf[56] *= k_f; + qr[56] *= k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[13] - g_RT[18])); + // reaction 32: HCO + M <=> CO + H + M + k_f = 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); + Corr = mixture + sc[4] + (-1) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; + qf[31] *= Corr * k_f; + qr[31] *= Corr * k_f * exp(-(-g_RT[0] + g_RT[13] - g_RT[18])) * (refCinv); + // reaction 33: HCO + H2O <=> CO + H + H2O + k_f = 2244000000000 * exp((-1) * logT - (8554.68331868023) * invT); + qf[32] *= k_f; + qr[32] *= k_f * exp(-(-g_RT[0] + g_RT[13] - g_RT[18])) * (refCinv); + // reaction 34: HCO + O2 <=> CO + HO2 + k_f = 12040 * exp((0.807) * logT - (-365.838516040031) * invT); + qf[57] *= k_f; + qr[57] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[13] - g_RT[18])); + // reaction 35: CH + O <=> CO + H + k_f = 57000000; + qf[58] *= k_f; + qr[58] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[8] - g_RT[18])); + // reaction 36: CH + OH <=> H + HCO + k_f = 30000000; + qf[59] *= k_f; + qr[59] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[8] - g_RT[13])); + // reaction 37: CH + H2 <=> CH2 + H + k_f = 110.7 * exp((1.79) * logT - (840.371831893882) * invT); + qf[60] *= k_f; + qr[60] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[8] - g_RT[9])); + // reaction 38: CH + H2O <=> CH2O + H + k_f = 5710000 * exp(-(-379.928582682563) * invT); + qf[61] *= k_f; + qr[61] *= k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[8] - g_RT[14])); + // reaction 39: CH + O2 <=> HCO + O + k_f = 33000000; + qf[62] *= k_f; + qr[62] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[8] - g_RT[13])); + // reaction 40: CH + CO2 <=> CO + HCO + k_f = 3400000 * exp(-(347.219499405257) * invT); + qf[63] *= k_f; + qr[63] *= k_f * exp(-(g_RT[8] - g_RT[13] - g_RT[18] + g_RT[19])); + // reaction 41: CH2 + O <=> H + HCO + k_f = 80000000; + qf[64] *= k_f; + qr[64] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[9] - g_RT[13])); + // reaction 42: CH2 + OH <=> CH2O + H + k_f = 20000000; + qf[65] *= k_f; + qr[65] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[9] - g_RT[14])); + // reaction 43: CH2 + OH <=> CH + H2O + k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); + qf[66] *= k_f; + qr[66] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[8] + g_RT[9])); + // reaction 44: CH2 + H2 <=> CH3 + H + k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); + qf[67] *= k_f; + qr[67] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[9] - g_RT[11])); + // reaction 45: CH2 + O2 <=> HCO + OH + k_f = 10600000 * exp(-(754.82499870708) * invT); + qf[68] *= k_f; + qr[68] *= k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[9] - g_RT[13])); + // reaction 46: CH2 + O2 <=> CO2 + 2 H + k_f = 2640000 * exp(-(754.82499870708) * invT); + qf[69] *= k_f; + qr[69] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[7] + g_RT[9] - g_RT[19])) * + (refCinv); + // reaction 47: CH2 + HO2 <=> CH2O + OH + k_f = 20000000; + qf[70] *= k_f; + qr[70] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[14])); + // reaction 48: CH2 + CO (+M) <=> CH2CO (+M) + k_f = 810000 * exp((0.5) * logT - (2269.50716277929) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.32224388449) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4093) * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[2] *= Corr * k_f; + qr[2] *= Corr * k_f * exp(-(g_RT[9] + g_RT[18] - g_RT[27])) * (refC); + // reaction 49: CH2* + N2 <=> CH2 + N2 + k_f = 15000000 * exp(-(301.929999482832) * invT); + qf[71] *= k_f; + qr[71] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[55] - g_RT[55])); + // reaction 50: CH2* + H <=> CH + H2 + k_f = 30000000; + qf[72] *= k_f; + qr[72] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[8] + g_RT[10])); + // reaction 51: CH2* + OH <=> CH2O + H + k_f = 30000000; + qf[73] *= k_f; + qr[73] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[10] - g_RT[14])); + // reaction 52: CH2* + H2 <=> CH3 + H + k_f = 70000000; + qf[74] *= k_f; + qr[74] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[10] - g_RT[11])); + // reaction 53: CH2* + O2 <=> CO + H + OH + k_f = 28000000; + qf[75] *= k_f; + qr[75] *= k_f * exp(-(-g_RT[0] - g_RT[2] + g_RT[7] + g_RT[10] - g_RT[18])) * + (refCinv); + // reaction 54: CH2* + O2 <=> CO + H2O + k_f = 12000000; + qf[76] *= k_f; + qr[76] *= k_f * exp(-(-g_RT[5] + g_RT[7] + g_RT[10] - g_RT[18])); + // reaction 55: CH2* + H2O (+M) <=> CH3OH (+M) + k_f = 20000000; + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 2.7e+26 * exp(-6.3 * logT - (1559.97166399463) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.8493) * exp(-T * 0.00746268656716418) + + 0.1507 * exp(-T * 0.000419639110365086) + exp(-7265 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[3] *= Corr * k_f; + qr[3] *= Corr * k_f * exp(-(g_RT[5] + g_RT[10] - g_RT[17])) * (refC); + // reaction 56: CH2* + H2O <=> CH2 + H2O + k_f = 30000000; + qf[77] *= k_f; + qr[77] *= k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[9] + g_RT[10])); + // reaction 57: CH2* + CO <=> CH2 + CO + k_f = 9000000; + qf[78] *= k_f; + qr[78] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[18] - g_RT[18])); + // reaction 58: CH2* + CO2 <=> CH2 + CO2 + k_f = 7000000; + qf[79] *= k_f; + qr[79] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[19] - g_RT[19])); + // reaction 59: CH2* + CO2 <=> CH2O + CO + k_f = 14000000; + qf[80] *= k_f; + qr[80] *= k_f * exp(-(g_RT[10] - g_RT[14] - g_RT[18] + g_RT[19])); + // reaction 60: CH2O + H (+M) <=> CH2OH (+M) + k_f = 540000 * exp((0.454) * logT - (1811.57999689699) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 1.27e+20 * exp(-4.82 * logT - (3286.00482770482) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2813) * exp(-T * 0.00970873786407767) + + 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[4] *= Corr * k_f; + qr[4] *= Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[16])) * (refC); + // reaction 61: CH2O + H (+M) <=> CH3O (+M) + k_f = 540000 * exp((0.454) * logT - (1308.36333109227) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 2.2e+18 * exp(-4.8 * logT - (2797.88466187424) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.242) * exp(-T * 0.0106382978723404) + + 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[5] *= Corr * k_f; + qr[5] *= Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[15])) * (refC); + // reaction 62: CH2O + H <=> H2 + HCO + k_f = 23000 * exp((1.05) * logT - (1648.03458051046) * invT); + qf[81] *= k_f; + qr[81] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[13] + g_RT[14])); + // reaction 63: CH2O + O <=> HCO + OH + k_f = 39000000 * exp(-(1781.38699694871) * invT); + qf[82] *= k_f; + qr[82] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[13] + g_RT[14])); + // reaction 64: CH2O + OH <=> H2O + HCO + k_f = 3430 * exp((1.18) * logT - (-224.93784961471) * invT); + qf[83] *= k_f; + qr[83] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[13] + g_RT[14])); + // reaction 65: CH2O + O2 <=> HCO + HO2 + k_f = 100000000 * exp(-(20128.6666321888) * invT); + qf[84] *= k_f; + qr[84] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[13] + g_RT[14])); + // reaction 66: CH2O + HO2 <=> H2O2 + HCO + k_f = 1000000 * exp(-(4025.73332643776) * invT); + qf[85] *= k_f; + qr[85] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[13] + g_RT[14])); + // reaction 67: CH + CH2O <=> CH2CO + H + k_f = 94600000 * exp(-(-259.156582889431) * invT); + qf[86] *= k_f; + qr[86] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[14] - g_RT[27])); + // reaction 68: CH3 + H (+M) <=> CH4 (+M) + k_f = 12700000000 * exp((-0.63) * logT - (192.731983003208) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 2.477e+21 * exp(-4.76 * logT - (1227.84866456352) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.217) * exp(-T * 0.0135135135135135) + + 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[6] *= Corr * k_f; + qr[6] *= Corr * k_f * exp(-(g_RT[0] + g_RT[11] - g_RT[12])) * (refC); + // reaction 69: CH3 + O <=> CH2O + H + k_f = 84300000; + qf[87] *= k_f; + qr[87] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[11] - g_RT[14])); + // reaction 70: CH3 + OH (+M) <=> CH3OH (+M) + k_f = 63000000; + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 2.7e+26 * exp(-6.3 * logT - (1559.97166399463) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.7895) * exp(-T * 0.0119760479041916) + + 0.2105 * exp(-T * 0.000185253797702853) + exp(-8370 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[7] *= Corr * k_f; + qr[7] *= Corr * k_f * exp(-(g_RT[2] + g_RT[11] - g_RT[17])) * (refC); + // reaction 71: CH3 + OH <=> CH2 + H2O + k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); + qf[88] *= k_f; + qr[88] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[9] + g_RT[11])); + // reaction 72: CH3 + OH <=> CH2* + H2O + k_f = 25010000; + qf[89] *= k_f; + qr[89] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[10] + g_RT[11])); + // reaction 73: CH3 + O2 <=> CH3O + O + k_f = 30830000 * exp(-(14492.6399751759) * invT); + qf[90] *= k_f; + qr[90] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[11] - g_RT[15])); + // reaction 74: CH3 + O2 <=> CH2O + OH + k_f = 36000 * exp(-(4498.75699229419) * invT); + qf[91] *= k_f; + qr[91] *= k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[11] - g_RT[14])); + // reaction 75: CH3 + HO2 <=> CH4 + O2 + k_f = 1000000; + qf[92] *= k_f; + qr[92] *= k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[11] - g_RT[12])); + // reaction 76: CH3 + HO2 <=> CH3O + OH + k_f = 13400000; + qf[93] *= k_f; + qr[93] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[11] - g_RT[15])); + // reaction 77: CH + CH3 <=> C2H3 + H + k_f = 30000000; + qf[94] *= k_f; + qr[94] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[11] - g_RT[22])); + // reaction 78: CH3 + HCO <=> CH4 + CO + k_f = 8480000; + qf[95] *= k_f; + qr[95] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[13] - g_RT[18])); + // reaction 79: CH2O + CH3 <=> CH4 + HCO + k_f = 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); + qf[96] *= k_f; + qr[96] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[13] + g_RT[14])); + // reaction 80: CH2 + CH3 <=> C2H4 + H + k_f = 40000000; + qf[97] *= k_f; + qr[97] *= k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[11] - g_RT[23])); + // reaction 81: 2 CH3 (+M) <=> C2H6 (+M) + k_f = 21200000000 * exp((-0.97) * logT - (311.994332798926) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 1.77e+38 * exp(-9.67 * logT - (3130.00766130536) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4675) * exp(-T * 0.00662251655629139) + + 0.5325 * exp(-T * 0.000963391136801541) + exp(-4970 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[8] *= Corr * k_f; + qr[8] *= Corr * k_f * exp(-(2.000000 * g_RT[11] - g_RT[25])) * (refC); + // reaction 82: 2 CH3 <=> C2H5 + H + k_f = 4990000 * exp((0.1) * logT - (5334.09665753003) * invT); + qf[98] *= k_f; + qr[98] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[11] - g_RT[24])); + // reaction 83: CH3 + HCCO <=> C2H4 + CO + k_f = 50000000; + qf[99] *= k_f; + qr[99] *= k_f * exp(-(g_RT[11] - g_RT[18] - g_RT[23] + g_RT[26])); + // reaction 84: CH3O + H <=> CH2O + H2 + k_f = 20000000; + qf[100] *= k_f; + qr[100] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] + g_RT[15])); + // reaction 85: CH3O + H <=> CH3 + OH + k_f = 32000000; + qf[101] *= k_f; + qr[101] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[11] + g_RT[15])); + // reaction 86: CH3O + H <=> CH2* + H2O + k_f = 16000000; + qf[102] *= k_f; + qr[102] *= k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[10] + g_RT[15])); + // reaction 87: CH3O + OH <=> CH2O + H2O + k_f = 5000000; + qf[103] *= k_f; + qr[103] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[14] + g_RT[15])); + // reaction 88: CH3O + O2 <=> CH2O + HO2 + k_f = 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); + qf[104] *= k_f; + qr[104] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[14] + g_RT[15])); + // reaction 89: CH2OH + H <=> CH2O + H2 + k_f = 20000000; + qf[105] *= k_f; + qr[105] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] + g_RT[16])); + // reaction 90: CH2OH + H <=> CH3 + OH + k_f = 12000000; + qf[106] *= k_f; + qr[106] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[11] + g_RT[16])); + // reaction 91: CH2OH + H <=> CH2* + H2O + k_f = 6000000; + qf[107] *= k_f; + qr[107] *= k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[10] + g_RT[16])); + // reaction 92: CH2OH + O2 <=> CH2O + HO2 + k_f = 18000000 * exp(-(452.894999224248) * invT); + qf[108] *= k_f; + qr[108] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[14] + g_RT[16])); + // reaction 93: CH4 + H <=> CH3 + H2 + k_f = 660 * exp((1.62) * logT - (5454.86865732316) * invT); + qf[109] *= k_f; + qr[109] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[11] + g_RT[12])); + // reaction 94: CH4 + O <=> CH3 + OH + k_f = 1020 * exp((1.5) * logT - (4327.66332592059) * invT); + qf[110] *= k_f; + qr[110] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[11] + g_RT[12])); + // reaction 95: CH4 + OH <=> CH3 + H2O + k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); + qf[111] *= k_f; + qr[111] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[11] + g_RT[12])); + // reaction 96: CH + CH4 <=> C2H4 + H + k_f = 60000000; + qf[112] *= k_f; + qr[112] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[12] - g_RT[23])); + // reaction 97: CH2 + CH4 <=> 2 CH3 + k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); + qf[113] *= k_f; + qr[113] *= k_f * exp(-(g_RT[9] - 2.000000 * g_RT[11] + g_RT[12])); + // reaction 98: CH2* + CH4 <=> 2 CH3 + k_f = 16000000 * exp(-(-286.83349950869) * invT); + qf[114] *= k_f; + qr[114] *= k_f * exp(-(g_RT[10] - 2.000000 * g_RT[11] + g_RT[12])); + // reaction 99: CH3OH + H <=> CH2OH + H2 + k_f = 17 * exp((2.1) * logT - (2450.66516246898) * invT); + qf[115] *= k_f; + qr[115] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[16] + g_RT[17])); + // reaction 100: CH3OH + H <=> CH3O + H2 + k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); + qf[116] *= k_f; + qr[116] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[15] + g_RT[17])); + // reaction 101: CH3OH + O <=> CH2OH + OH + k_f = 0.388 * exp((2.5) * logT - (1559.97166399463) * invT); + qf[117] *= k_f; + qr[117] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[16] + g_RT[17])); + // reaction 102: CH3OH + OH <=> CH2OH + H2O + k_f = 1.44 * exp((2) * logT - (-422.701999275965) * invT); + qf[118] *= k_f; + qr[118] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[16] + g_RT[17])); + // reaction 103: CH3OH + OH <=> CH3O + H2O + k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); + qf[119] *= k_f; + qr[119] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[15] + g_RT[17])); + // reaction 104: C2H + O <=> CH + CO + k_f = 50000000; + qf[120] *= k_f; + qr[120] *= k_f * exp(-(g_RT[1] - g_RT[8] - g_RT[18] + g_RT[20])); + // reaction 105: C2H + OH <=> H + HCCO + k_f = 20000000; + qf[121] *= k_f; + qr[121] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[20] - g_RT[26])); + // reaction 106: C2H + O2 <=> CO + HCO + k_f = 50000000 * exp(-(754.82499870708) * invT); + qf[122] *= k_f; + qr[122] *= k_f * exp(-(g_RT[7] - g_RT[13] - g_RT[18] + g_RT[20])); + // reaction 107: C2H + H2 <=> C2H2 + H + k_f = 0.49 * exp((2.5) * logT - (281.801332850643) * invT); + qf[123] *= k_f; + qr[123] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[20] - g_RT[21])); + // reaction 108: H + HCCO <=> CH2* + CO + k_f = 100000000; + qf[124] *= k_f; + qr[124] *= k_f * exp(-(g_RT[0] - g_RT[10] - g_RT[18] + g_RT[26])); + // reaction 109: HCCO + O <=> 2 CO + H + k_f = 100000000; + qf[125] *= k_f; + qr[125] *= k_f * exp(-(-g_RT[0] + g_RT[1] - 2.000000 * g_RT[18] + g_RT[26])) * + (refCinv); + // reaction 110: HCCO + O2 <=> 2 CO + OH + k_f = 1600000 * exp(-(429.747032597231) * invT); + qf[126] *= k_f; + qr[126] *= k_f * exp(-(-g_RT[2] + g_RT[7] - 2.000000 * g_RT[18] + g_RT[26])) * + (refCinv); + // reaction 111: C2H3 (+M) <=> C2H2 + H (+M) + k_f = 386000000 * exp((1.62) * logT - (18643.2716780664) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; + redP = Corr / k_f * 2.565e+21 * exp(-3.4 * logT - (18014.5125184767) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (-0.9816) * exp(-T * 0.000185745862510913) + + 1.9816 * exp(-T * 0.232558139534884) + exp(0.1 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[9] *= Corr * k_f; + qr[9] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[21] + g_RT[22])) * (refCinv); + // reaction 112: C2H2 + O <=> C2H + OH + k_f = 46000000000000 * exp((-1.41) * logT - (14568.1224750466) * invT); + qf[127] *= k_f; + qr[127] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[20] + g_RT[21])); + // reaction 113: C2H2 + O <=> CH2 + CO + k_f = 4.08 * exp((2) * logT - (956.111665028967) * invT); + qf[128] *= k_f; + qr[128] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[18] + g_RT[21])); + // reaction 114: C2H2 + O <=> H + HCCO + k_f = 16.32 * exp((2) * logT - (956.111665028967) * invT); + qf[129] *= k_f; + qr[129] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[21] - g_RT[26])); + // reaction 115: C2H2 + OH <=> CH2CO + H + k_f = 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); + qf[130] *= k_f; + qr[130] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[21] - g_RT[27])); + // reaction 116: C2H2 + OH <=> CH2CO + H + k_f = 0.504 * exp((2.3) * logT - (6793.42498836372) * invT); + qf[131] *= k_f; + qr[131] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[21] - g_RT[27])); + // reaction 117: C2H2 + OH <=> C2H + H2O + k_f = 33.7 * exp((2) * logT - (7045.03332126608) * invT); + qf[132] *= k_f; + qr[132] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[20] + g_RT[21])); + // reaction 118: C2H2 + HCO <=> C2H3 + CO + k_f = 10 * exp((2) * logT - (3019.29999482832) * invT); + qf[133] *= k_f; + qr[133] *= k_f * exp(-(g_RT[13] - g_RT[18] + g_RT[21] - g_RT[22])); + // reaction 119: C2H2 + CH2 <=> C3H3 + H + k_f = 12000000 * exp(-(3331.29432762724) * invT); + qf[134] *= k_f; + qr[134] *= k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[21] - g_RT[31])); + // reaction 120: C2H2 + CH2* <=> C3H3 + H + k_f = 20000000; + qf[135] *= k_f; + qr[135] *= k_f * exp(-(-g_RT[0] + g_RT[10] + g_RT[21] - g_RT[31])); + // reaction 121: C2H + C2H2 <=> C4H2 + H + k_f = 96000000; + qf[136] *= k_f; + qr[136] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[21] - g_RT[40])); + // reaction 122: C2H2 + CH3 <=> H + pC3H4 + k_f = 2560 * exp((1.1) * logT - (6865.8881882396) * invT); + qf[137] *= k_f; + qr[137] *= k_f * exp(-(-g_RT[0] + g_RT[11] + g_RT[21] - g_RT[32])); + // reaction 123: C2H2 + CH3 <=> H + aC3H4 + k_f = 5140 * exp((0.86) * logT - (11147.758797572) * invT); + qf[138] *= k_f; + qr[138] *= k_f * exp(-(-g_RT[0] + g_RT[11] + g_RT[21] - g_RT[33])); + // reaction 124: CH2CO + H (+M) <=> CH2CHO (+M) + k_f = 330000000 * exp((-0.06) * logT - (4277.34165934012) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; + redP = Corr / k_f * 3.8e+29 * exp(-7.64 * logT - (5988.27832307616) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.663) * exp(-T * 0.000585823081429408) + 0.337 * exp(-T * 0.0003125) + + exp(-4131 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[10] *= Corr * k_f; + qr[10] *= Corr * k_f * exp(-(g_RT[0] + g_RT[27] - g_RT[29])) * (refC); + // reaction 125: CH2CO + H <=> H2 + HCCO + k_f = 50000000 * exp(-(4025.73332643776) * invT); + qf[139] *= k_f; + qr[139] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[26] + g_RT[27])); + // reaction 126: CH2CO + H <=> CH3 + CO + k_f = 1500 * exp((1.43) * logT - (1353.6528310147) * invT); + qf[140] *= k_f; + qr[140] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[18] + g_RT[27])); + // reaction 127: CH2CO + OH <=> H2O + HCCO + k_f = 7500000 * exp(-(1006.43333160944) * invT); + qf[141] *= k_f; + qr[141] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[26] + g_RT[27])); + // reaction 128: C2H3 + H (+M) <=> C2H4 (+M) + k_f = 6080000 * exp((0.27) * logT - (140.900666425322) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; + redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.67933047167) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.218) * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[11] *= Corr * k_f; + qr[11] *= Corr * k_f * exp(-(g_RT[0] + g_RT[22] - g_RT[23])) * (refC); + // reaction 129: C2H3 + H <=> C2H2 + H2 + k_f = 90000000; + qf[142] *= k_f; + qr[142] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[21] + g_RT[22])); + // reaction 130: C2H3 + O <=> CH2CO + H + k_f = 48000000; + qf[143] *= k_f; + qr[143] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[22] - g_RT[27])); + // reaction 131: C2H3 + O <=> CH3 + CO + k_f = 48000000; + qf[144] *= k_f; + qr[144] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[18] + g_RT[22])); + // reaction 132: C2H3 + OH <=> C2H2 + H2O + k_f = 30110000; + qf[145] *= k_f; + qr[145] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[21] + g_RT[22])); + // reaction 133: C2H3 + O2 <=> C2H2 + HO2 + k_f = 1.34 * exp((1.61) * logT - (-192.93326966953) * invT); + qf[146] *= k_f; + qr[146] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[21] + g_RT[22])); + // reaction 134: C2H3 + O2 <=> CH2CHO + O + k_f = 300000 * exp((0.29) * logT - (5.53538332385192) * invT); + qf[147] *= k_f; + qr[147] *= k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[22] - g_RT[29])); + // reaction 135: C2H3 + O2 <=> CH2O + HCO + k_f = 46000000000 * exp((-1.39) * logT - (508.248832462767) * invT); + qf[148] *= k_f; + qr[148] *= k_f * exp(-(g_RT[7] - g_RT[13] - g_RT[14] + g_RT[22])); + // reaction 136: C2H3 + HO2 <=> CH2CHO + OH + k_f = 10000000; + qf[149] *= k_f; + qr[149] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[22] - g_RT[29])); + // reaction 137: C2H3 + HCO <=> C2H4 + CO + k_f = 90330000; + qf[150] *= k_f; + qr[150] *= k_f * exp(-(g_RT[13] - g_RT[18] + g_RT[22] - g_RT[23])); + // reaction 138: C2H3 + HCO <=> C2H3CHO + k_f = 18000000; + qf[151] *= k_f; + qr[151] *= k_f * exp(-(g_RT[13] + g_RT[22] - g_RT[39])) * (refC); + // reaction 139: C2H3 + CH3 (+M) <=> C3H6 (+M) + k_f = 25000000; + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[23] + (2) * sc[25]; + redP = Corr / k_f * 4.27e+46 * exp(-11.94 * logT - (4916.32618157895) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.825) * exp(-T * 0.000745934656124124) + + 0.175 * exp(-T * 1.66666666666667e-05) + exp(-10139.8 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[12] *= Corr * k_f; + qr[12] *= Corr * k_f * exp(-(g_RT[11] + g_RT[22] - g_RT[36])) * (refC); + // reaction 140: C2H3 + CH3 <=> H + aC3H5 + k_f = 1.5e+18 * exp((-2.83) * logT - (9368.88788395227) * invT); + qf[152] *= k_f; + qr[152] *= k_f * exp(-(-g_RT[0] + g_RT[11] + g_RT[22] - g_RT[34])); + // reaction 141: CH2CHO <=> CH3 + CO + k_f = 7.8e+41 * exp((-9.147) * logT - (23600.8616262414) * invT); + qf[153] *= k_f; + qr[153] *= k_f * exp(-(-g_RT[11] - g_RT[18] + g_RT[29])) * (refCinv); + // reaction 142: CH2CHO + H <=> CH3CO + H + k_f = 5000000; + qf[154] *= k_f; + qr[154] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[28] + g_RT[29])); + // reaction 143: CH2CHO + H <=> CH3 + HCO + k_f = 90000000; + qf[155] *= k_f; + qr[155] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[13] + g_RT[29])); + // reaction 144: CH2CHO + H <=> CH2CO + H2 + k_f = 20000000 * exp(-(2012.86666321888) * invT); + qf[156] *= k_f; + qr[156] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[27] + g_RT[29])); + // reaction 145: CH2CHO + OH <=> CH2CO + H2O + k_f = 10000000 * exp(-(1006.43333160944) * invT); + qf[157] *= k_f; + qr[157] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[27] + g_RT[29])); + // reaction 146: CH2CHO + O2 <=> CH2CO + HO2 + k_f = 140000; + qf[158] *= k_f; + qr[158] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[27] + g_RT[29])); + // reaction 147: CH2CHO + O2 <=> CH2O + CO + OH + k_f = 18000; + qf[159] *= k_f; + qr[159] *= k_f * exp(-(-g_RT[2] + g_RT[7] - g_RT[14] - g_RT[18] + g_RT[29])) * + (refCinv); + // reaction 148: CH3 + CO (+M) <=> CH3CO (+M) + k_f = 48.5 * exp((1.65) * logT - (3094.78249469903) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; + redP = Corr / k_f * 7.8e+18 * exp(-5.395 * logT - (4327.66332592059) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.742) * exp(-T * 0.00167224080267559) + + 0.258 * exp(-T * 4.7614512903533e-05) + exp(-1773 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[13] *= Corr * k_f; + qr[13] *= Corr * k_f * exp(-(g_RT[11] + g_RT[18] - g_RT[28])) * (refC); + // reaction 149: CH3CO + H <=> CH3 + HCO + k_f = 96000000; + qf[160] *= k_f; + qr[160] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[13] + g_RT[28])); + // reaction 150: CH3CO + HO2 <=> CH3 + CO2 + OH + k_f = 30000000; + qf[161] *= k_f; + qr[161] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[19] + g_RT[28])) * + (refCinv); + // reaction 151: CH3 + HCO (+M) <=> CH3CHO (+M) + k_f = 18000000; + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; + redP = Corr / k_f * 2.2e+36 * exp(-9.588 * logT - (2566.40499560407) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3827) * exp(-T * 0.0763358778625954) + + 0.6173 * exp(-T * 0.000481231953801732) + exp(-5093 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[14] *= Corr * k_f; + qr[14] *= Corr * k_f * exp(-(g_RT[11] + g_RT[13] - g_RT[30])) * (refC); + // reaction 152: CH3CHO + H <=> CH3CO + H2 + k_f = 4100 * exp((1.16) * logT - (1207.71999793133) * invT); + qf[162] *= k_f; + qr[162] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[28] + g_RT[30])); + // reaction 153: CH3CHO + OH <=> CH3CO + H2O + k_f = 23500 * exp((0.73) * logT - (-558.570499043239) * invT); + qf[163] *= k_f; + qr[163] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[28] + g_RT[30])); + // reaction 154: CH3 + CH3CHO <=> CH3CO + CH4 + k_f = 2e-12 * exp((5.6) * logT - (1237.91299787961) * invT); + qf[164] *= k_f; + qr[164] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[28] + g_RT[30])); + // reaction 155: CH3CHO + O2 <=> CH3CO + HO2 + k_f = 30000000 * exp(-(19675.7716329645) * invT); + qf[165] *= k_f; + qr[165] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[28] + g_RT[30])); + // reaction 156: C2H4 (+M) <=> C2H2 + H2 (+M) + k_f = 8000000000000 * exp((0.44) * logT - (44670.543423485) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 7e+44 * exp(-9.31 * logT - (50251.2162472593) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2655) * exp(-T * 0.00555555555555556) + + 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[15] *= Corr * k_f; + qr[15] *= Corr * k_f * exp(-(-g_RT[4] - g_RT[21] + g_RT[23])) * (refCinv); + // reaction 157: C2H4 + H (+M) <=> C2H5 (+M) + k_f = 1367 * exp((1.463) * logT - (681.858582165395) * invT); + Corr = mixture; + redP = + Corr / k_f * 2.027e+27 * exp(-6.642 * logT - (2903.05694502743) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (1.569) * exp(-T * 0.00334448160535117) + + -0.569 * exp(-T * 0.000109325461900077) + exp(152.4 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[16] *= Corr * k_f; + qr[16] *= Corr * k_f * exp(-(g_RT[0] + g_RT[23] - g_RT[24])) * (refC); + // reaction 158: C2H4 + H <=> C2H3 + H2 + k_f = 50.7 * exp((1.9) * logT - (6516.65582217112) * invT); + qf[166] *= k_f; + qr[166] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[22] + g_RT[23])); + // reaction 159: C2H4 + O <=> C2H3 + OH + k_f = 15.1 * exp((1.9) * logT - (1882.03033010965) * invT); + qf[167] *= k_f; + qr[167] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[22] + g_RT[23])); + // reaction 160: C2H4 + O <=> CH3 + HCO + k_f = 19.2 * exp((1.83) * logT - (110.707666477038) * invT); + qf[168] *= k_f; + qr[168] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[13] + g_RT[23])); + // reaction 161: C2H4 + O <=> CH2 + CH2O + k_f = 0.384 * exp((1.83) * logT - (110.707666477038) * invT); + qf[169] *= k_f; + qr[169] *= k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[14] + g_RT[23])); + // reaction 162: C2H4 + OH <=> C2H3 + H2O + k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); + qf[170] *= k_f; + qr[170] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[22] + g_RT[23])); + // reaction 163: C2H4 + HCO <=> C2H5 + CO + k_f = 10 * exp((2) * logT - (4025.73332643776) * invT); + qf[171] *= k_f; + qr[171] *= k_f * exp(-(g_RT[13] - g_RT[18] + g_RT[23] - g_RT[24])); + // reaction 164: C2H4 + CH <=> H + aC3H4 + k_f = 30000000; + qf[172] *= k_f; + qr[172] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[23] - g_RT[33])); + // reaction 165: C2H4 + CH <=> H + pC3H4 + k_f = 30000000; + qf[173] *= k_f; + qr[173] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[23] - g_RT[32])); + // reaction 166: C2H4 + CH2 <=> H + aC3H5 + k_f = 20000000 * exp(-(3019.29999482832) * invT); + qf[174] *= k_f; + qr[174] *= k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[23] - g_RT[34])); + // reaction 167: C2H4 + CH2* <=> H + aC3H5 + k_f = 50000000; + qf[175] *= k_f; + qr[175] *= k_f * exp(-(-g_RT[0] + g_RT[10] + g_RT[23] - g_RT[34])); + // reaction 168: C2H4 + CH3 <=> C2H3 + CH4 + k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); + qf[176] *= k_f; + qr[176] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[22] + g_RT[23])); + // reaction 169: C2H4 + CH3 <=> nC3H7 + k_f = 330000 * exp(-(3874.76832669634) * invT); + qf[177] *= k_f; + qr[177] *= k_f * exp(-(g_RT[11] + g_RT[23] - g_RT[37])) * (refC); + // reaction 170: C2H3 + C2H4 <=> C4H7 + k_f = 7.93e+32 * exp((-8.47) * logT - (7155.74098774311) * invT); + qf[178] *= k_f; + qr[178] *= k_f * exp(-(g_RT[22] + g_RT[23] - g_RT[48])) * (refC); + // reaction 171: C2H5 + H (+M) <=> C2H6 (+M) + k_f = 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3364.00341090455) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.1578) * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[17] *= Corr * k_f; + qr[17] *= Corr * k_f * exp(-(g_RT[0] + g_RT[24] - g_RT[25])) * (refC); + // reaction 172: C2H5 + H <=> C2H4 + H2 + k_f = 2000000; + qf[179] *= k_f; + qr[179] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[23] + g_RT[24])); + // reaction 173: C2H5 + O <=> CH2O + CH3 + k_f = 16040000; + qf[180] *= k_f; + qr[180] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[14] + g_RT[24])); + // reaction 174: C2H5 + O <=> CH3CHO + H + k_f = 80200000; + qf[181] *= k_f; + qr[181] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[24] - g_RT[30])); + // reaction 175: C2H5 + O2 <=> C2H4 + HO2 + k_f = 20000; + qf[182] *= k_f; + qr[182] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[23] + g_RT[24])); + // reaction 176: C2H5 + HO2 <=> C2H6 + O2 + k_f = 300000; + qf[183] *= k_f; + qr[183] *= k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[24] - g_RT[25])); + // reaction 177: C2H5 + HO2 <=> C2H4 + H2O2 + k_f = 300000; + qf[184] *= k_f; + qr[184] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[23] + g_RT[24])); + // reaction 178: C2H5 + HO2 <=> CH2O + CH3 + OH + k_f = 24000000; + qf[185] *= k_f; + qr[185] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[14] + g_RT[24])) * + (refCinv); + // reaction 179: C2H3 + C2H5 (+M) <=> C4H81 (+M) + k_f = 15000000; + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 1.55e+44 * exp(-11.79 * logT - (4521.1501339225) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.802) * exp(-T * 0.000439000834101585) + + 0.198 * exp(-T * 1.66666666666667e-05) + exp(-5723.2 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[18] *= Corr * k_f; + qr[18] *= Corr * k_f * exp(-(g_RT[22] + g_RT[24] - g_RT[49])) * (refC); + // reaction 180: C2H3 + C2H5 <=> CH3 + aC3H5 + k_f = 3.9e+26 * exp((-5.22) * logT - (9937.0194996458) * invT); + qf[186] *= k_f; + qr[186] *= k_f * exp(-(-g_RT[11] + g_RT[22] + g_RT[24] - g_RT[34])); + // reaction 181: C2H6 + H <=> C2H5 + H2 + k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); + qf[187] *= k_f; + qr[187] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[24] + g_RT[25])); + // reaction 182: C2H6 + O <=> C2H5 + OH + k_f = 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); + qf[188] *= k_f; + qr[188] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[24] + g_RT[25])); + // reaction 183: C2H6 + OH <=> C2H5 + H2O + k_f = 3.54 * exp((2.12) * logT - (437.798499250106) * invT); + qf[189] *= k_f; + qr[189] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[24] + g_RT[25])); + // reaction 184: C2H6 + CH2* <=> C2H5 + CH3 + k_f = 40000000 * exp(-(-276.769166192596) * invT); + qf[190] *= k_f; + qr[190] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[24] + g_RT[25])); + // reaction 185: C2H6 + CH3 <=> C2H5 + CH4 + k_f = 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); + qf[191] *= k_f; + qr[191] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[24] + g_RT[25])); + // reaction 186: C3H3 + H <=> pC3H4 + k_f = 15000000; + qf[192] *= k_f; + qr[192] *= k_f * exp(-(g_RT[0] + g_RT[31] - g_RT[32])) * (refC); + // reaction 187: C3H3 + O <=> C2H + CH2O + k_f = 20000000; + qf[193] *= k_f; + qr[193] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[20] + g_RT[31])); + // reaction 188: C3H3 + O2 <=> CH2CO + HCO + k_f = 30000 * exp(-(1443.22539752794) * invT); + qf[194] *= k_f; + qr[194] *= k_f * exp(-(g_RT[7] - g_RT[13] - g_RT[27] + g_RT[31])); + // reaction 189: C3H3 + HO2 <=> O2 + pC3H4 + k_f = 2500000; + qf[195] *= k_f; + qr[195] *= k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[31] - g_RT[32])); + // reaction 190: H + aC3H4 <=> CH3CCH2 + k_f = 9.46e+36 * exp((-9.43) * logT - (5630.99449035481) * invT); + qf[196] *= k_f; + qr[196] *= k_f * exp(-(g_RT[0] + g_RT[33] - g_RT[35])) * (refC); + // reaction 191: H + aC3H4 <=> aC3H5 + k_f = 1.52e+53 * exp((-13.54) * logT - (13561.1859267714) * invT); + qf[197] *= k_f; + qr[197] *= k_f * exp(-(g_RT[0] + g_RT[33] - g_RT[34])) * (refC); + // reaction 192: O + aC3H4 <=> C2H4 + CO + k_f = 20 * exp((1.8) * logT - (503.21666580472) * invT); + qf[198] *= k_f; + qr[198] *= k_f * exp(-(g_RT[1] - g_RT[18] - g_RT[23] + g_RT[33])); + // reaction 193: OH + aC3H4 <=> C3H3 + H2O + k_f = 5.3 * exp((2) * logT - (1006.43333160944) * invT); + qf[199] *= k_f; + qr[199] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[31] + g_RT[33])); + // reaction 194: pC3H4 <=> aC3H4 + k_f = 5.15e+60 * exp((-13.93) * logT - (45851.5929381286) * invT); + qf[200] *= k_f; + qr[200] *= k_f * exp(-(g_RT[32] - g_RT[33])); + // reaction 195: H + pC3H4 <=> H + aC3H4 + k_f = 627000000000 * exp((-0.91) * logT - (5071.92077464577) * invT); + qf[201] *= k_f; + qr[201] *= k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[32] - g_RT[33])); + // reaction 196: H + pC3H4 <=> CH3CCH2 + k_f = 1.66e+41 * exp((-10.58) * logT - (6889.03615486661) * invT); + qf[202] *= k_f; + qr[202] *= k_f * exp(-(g_RT[0] + g_RT[32] - g_RT[35])) * (refC); + // reaction 197: O + pC3H4 <=> C2H4 + CO + k_f = 10000000 * exp(-(1132.23749806062) * invT); + qf[203] *= k_f; + qr[203] *= k_f * exp(-(g_RT[1] - g_RT[18] - g_RT[23] + g_RT[32])); + // reaction 198: OH + pC3H4 <=> C3H3 + H2O + k_f = 1 * exp((2) * logT - (50.321666580472) * invT); + qf[204] *= k_f; + qr[204] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[31] + g_RT[32])); + // reaction 199: H + aC3H5 (+M) <=> C3H6 (+M) + k_f = 200000000; + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 1.33e+48 * exp(-12 * logT - (3003.09641818941) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.98) * exp(-T * 0.000911909538573774) + + 0.02 * exp(-T * 0.000911909538573774) + exp(-6859.5 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[19] *= Corr * k_f; + qr[19] *= Corr * k_f * exp(-(g_RT[0] + g_RT[34] - g_RT[36])) * (refC); + // reaction 200: H + aC3H5 <=> H2 + aC3H4 + k_f = 18000000; + qf[205] *= k_f; + qr[205] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[33] + g_RT[34])); + // reaction 201: O + aC3H5 <=> C2H3CHO + H + k_f = 60000000; + qf[206] *= k_f; + qr[206] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[34] - g_RT[39])); + // reaction 202: OH + aC3H5 <=> C2H3CHO + 2 H + k_f = 4.2e+26 * exp((-5.16) * logT - (15159.905274033) * invT); + qf[207] *= k_f; + qr[207] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] + g_RT[34] - g_RT[39])) * + (refCinv); + // reaction 203: OH + aC3H5 <=> H2O + aC3H4 + k_f = 6000000; + qf[208] *= k_f; + qr[208] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[33] + g_RT[34])); + // reaction 204: HO2 + aC3H5 <=> C3H6 + O2 + k_f = 2660000; + qf[209] *= k_f; + qr[209] *= k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[34] - g_RT[36])); + // reaction 205: HO2 + aC3H5 <=> C2H3 + CH2O + OH + k_f = 6600000; + qf[210] *= k_f; + qr[210] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[22] + g_RT[34])) * + (refCinv); + // reaction 206: HCO + aC3H5 <=> C3H6 + CO + k_f = 60000000; + qf[211] *= k_f; + qr[211] *= k_f * exp(-(g_RT[13] - g_RT[18] + g_RT[34] - g_RT[36])); + // reaction 207: CH3 + aC3H5 (+M) <=> C4H81 (+M) + k_f = 100000000 * exp((-0.32) * logT - (-131.993731440578) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 3.91e+48 * exp(-12.81 * logT - (3145.1041612795) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.896) * exp(-T * 0.00062266500622665) + + 0.104 * exp(-T * 1.66666666666667e-05) + exp(-6118.4 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[20] *= Corr * k_f; + qr[20] *= Corr * k_f * exp(-(g_RT[11] + g_RT[34] - g_RT[49])) * (refC); + // reaction 208: CH3 + aC3H5 <=> CH4 + aC3H4 + k_f = 3000000 * exp((-0.32) * logT - (-65.9213832204183) * invT); + qf[212] *= k_f; + qr[212] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[33] + g_RT[34])); + // reaction 209: CH3CCH2 + O2 <=> CH2O + CH3CO + k_f = 100000; + qf[213] *= k_f; + qr[213] *= k_f * exp(-(g_RT[7] - g_RT[14] - g_RT[28] + g_RT[35])); + // reaction 210: CH3CCH2 + HO2 <=> CH2CO + CH3 + OH + k_f = 20000000; + qf[214] *= k_f; + qr[214] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[27] + g_RT[35])) * + (refCinv); + // reaction 211: C3H6 + H (+M) <=> nC3H7 (+M) + k_f = 13300000 * exp(-(1640.83858218945) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 6.26e+26 * exp(-6.66 * logT - (3522.51666063304) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 0.000763358778625954) + exp(-48097 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[21] *= Corr * k_f; + qr[21] *= Corr * k_f * exp(-(g_RT[0] + g_RT[36] - g_RT[37])) * (refC); + // reaction 212: C3H6 + H (+M) <=> iC3H7 (+M) + k_f = 13300000 * exp(-(784.917355322202) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 8.7e+30 * exp(-7.5 * logT - (2376.08845259672) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 0.00154942671211652) + exp(-6844.3 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[22] *= Corr * k_f; + qr[22] *= Corr * k_f * exp(-(g_RT[0] + g_RT[36] - g_RT[38])) * (refC); + // reaction 213: C3H6 + H <=> C2H4 + CH3 + k_f = 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); + qf[215] *= k_f; + qr[215] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[23] + g_RT[36])); + // reaction 214: C3H6 + H <=> H2 + aC3H5 + k_f = 0.173 * exp((2.5) * logT - (1253.00949785375) * invT); + qf[216] *= k_f; + qr[216] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[34] + g_RT[36])); + // reaction 215: C3H6 + H <=> CH3CCH2 + H2 + k_f = 0.4 * exp((2.5) * logT - (4926.49115822821) * invT); + qf[217] *= k_f; + qr[217] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[35] + g_RT[36])); + // reaction 216: C3H6 + O <=> CH2CO + CH3 + H + k_f = 80 * exp((1.65) * logT - (164.551849718143) * invT); + qf[218] *= k_f; + qr[218] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[11] - g_RT[27] + g_RT[36])) * + (refCinv); + // reaction 217: C3H6 + O <=> C2H3CHO + 2 H + k_f = 40 * exp((1.65) * logT - (164.551849718143) * invT); + qf[219] *= k_f; + qr[219] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1] + g_RT[36] - g_RT[39])) * + (refCinv); + // reaction 218: C3H6 + O <=> C2H5 + HCO + k_f = 35 * exp((1.65) * logT - (-489.126599162188) * invT); + qf[220] *= k_f; + qr[220] *= k_f * exp(-(g_RT[1] - g_RT[13] - g_RT[24] + g_RT[36])); + // reaction 219: C3H6 + O <=> OH + aC3H5 + k_f = 180000 * exp((0.7) * logT - (2958.91399493175) * invT); + qf[221] *= k_f; + qr[221] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[34] + g_RT[36])); + // reaction 220: C3H6 + O <=> CH3CCH2 + OH + k_f = 60000 * exp((0.7) * logT - (3839.54316009001) * invT); + qf[222] *= k_f; + qr[222] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[35] + g_RT[36])); + // reaction 221: C3H6 + OH <=> H2O + aC3H5 + k_f = 3.1 * exp((2) * logT - (-149.958566409806) * invT); + qf[223] *= k_f; + qr[223] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[34] + g_RT[36])); + // reaction 222: C3H6 + OH <=> CH3CCH2 + H2O + k_f = 1.1 * exp((2) * logT - (729.664165416844) * invT); + qf[224] *= k_f; + qr[224] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[35] + g_RT[36])); + // reaction 223: C3H6 + CH3 <=> CH4 + aC3H5 + k_f = 2.2e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + qf[225] *= k_f; + qr[225] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[34] + g_RT[36])); + // reaction 224: C2H3CHO + O <=> C2H3 + CO + OH + k_f = 30000000 * exp(-(1781.38699694871) * invT); + qf[226] *= k_f; + qr[226] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[18] - g_RT[22] + g_RT[39])) * + (refCinv); + // reaction 225: C2H3CHO + O <=> CH2CO + CH2O + k_f = 19 * exp((1.8) * logT - (110.707666477038) * invT); + qf[227] *= k_f; + qr[227] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[27] + g_RT[39])); + // reaction 226: H + iC3H7 <=> C2H5 + CH3 + k_f = 1.4e+22 * exp((-3.94) * logT - (8009.19645294792) * invT); + qf[228] *= k_f; + qr[228] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[24] + g_RT[38])); + // reaction 227: O + iC3H7 <=> CH3 + CH3CHO + k_f = 96000000; + qf[229] *= k_f; + qr[229] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[30] + g_RT[38])); + // reaction 228: OH + iC3H7 <=> C3H6 + H2O + k_f = 24000000; + qf[230] *= k_f; + qr[230] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[36] + g_RT[38])); + // reaction 229: O2 + iC3H7 <=> C3H6 + HO2 + k_f = 130000; + qf[231] *= k_f; + qr[231] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[36] + g_RT[38])); + // reaction 230: HO2 + iC3H7 <=> CH3 + CH3CHO + OH + k_f = 24000000; + qf[232] *= k_f; + qr[232] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[30] + g_RT[38])) * + (refCinv); + // reaction 231: CH3 + iC3H7 <=> C3H6 + CH4 + k_f = 220000000 * exp((-0.68) * logT); + qf[233] *= k_f; + qr[233] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[36] + g_RT[38])); + // reaction 232: H + nC3H7 <=> C2H5 + CH3 + k_f = 3.7e+18 * exp((-2.92) * logT - (6292.72440588802) * invT); + qf[234] *= k_f; + qr[234] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[24] + g_RT[37])); + // reaction 233: OH + nC3H7 <=> C3H6 + H2O + k_f = 24000000; + qf[235] *= k_f; + qr[235] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[36] + g_RT[37])); + // reaction 234: O2 + nC3H7 <=> C3H6 + HO2 + k_f = 90000; + qf[236] *= k_f; + qr[236] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[36] + g_RT[37])); + // reaction 235: HO2 + nC3H7 <=> C2H5 + CH2O + OH + k_f = 24000000; + qf[237] *= k_f; + qr[237] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[24] + g_RT[37])) * + (refCinv); + // reaction 236: CH3 + nC3H7 <=> C3H6 + CH4 + k_f = 11000000; + qf[238] *= k_f; + qr[238] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[36] + g_RT[37])); + // reaction 237: C4H2 + H <=> iC4H3 + k_f = 1.1e+24 * exp((-4.92) * logT - (5434.73999069097) * invT); + qf[239] *= k_f; + qr[239] *= k_f * exp(-(g_RT[0] + g_RT[40] - g_RT[41])) * (refC); + // reaction 238: H + iC4H3 <=> C4H2 + H2 + k_f = 60000000; + qf[240] *= k_f; + qr[240] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[40] + g_RT[41])); + // reaction 239: C4H4 + OH <=> H2O + iC4H3 + k_f = 15.5 * exp((2) * logT - (216.383166296029) * invT); + qf[241] *= k_f; + qr[241] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[41] + g_RT[42])); + // reaction 240: C4H5-2 <=> iC4H5 + k_f = 1.5e+67 * exp((-16.89) * logT - (29740.1049490589) * invT); + qf[242] *= k_f; + qr[242] *= k_f * exp(-(-g_RT[43] + g_RT[44])); + // reaction 241: C4H6 + H <=> C2H3 + C2H4 + k_f = 1.46e+24 * exp((-4.34) * logT - (10893.1311646748) * invT); + qf[243] *= k_f; + qr[243] *= k_f * exp(-(g_RT[0] - g_RT[22] - g_RT[23] + g_RT[45])); + // reaction 242: C4H6 + OH <=> H2O + iC4H5 + k_f = 3.1 * exp((2) * logT - (216.383166296029) * invT); + qf[244] *= k_f; + qr[244] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[43] + g_RT[45])); + // reaction 243: C4H612 <=> H + iC4H5 + k_f = 4.2e+15 * exp(-(46597.863253517) * invT); + qf[245] *= k_f; + qr[245] *= k_f * exp(-(-g_RT[0] - g_RT[43] + g_RT[46])) * (refCinv); + // reaction 244: C4H6-2 <=> C4H5-2 + H + k_f = 5e+15 * exp(-(43930.814924752) * invT); + qf[246] *= k_f; + qr[246] *= k_f * exp(-(-g_RT[0] - g_RT[44] + g_RT[47])) * (refCinv); + // reaction 245: C4H7 <=> C4H6 + H + k_f = 2.48e+53 * exp((-12.3) * logT - (26167.2666218454) * invT); + qf[247] *= k_f; + qr[247] *= k_f * exp(-(-g_RT[0] - g_RT[45] + g_RT[48])) * (refCinv); + // reaction 246: C4H7 + O2 <=> C4H6 + HO2 + k_f = 100000; + qf[248] *= k_f; + qr[248] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[45] + g_RT[48])); + // reaction 247: C4H7 + HO2 <=> CH2O + OH + aC3H5 + k_f = 24000000; + qf[249] *= k_f; + qr[249] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[34] + g_RT[48])) * + (refCinv); + // reaction 248: C4H81 + H <=> C2H4 + C2H5 + k_f = 1.6e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); + qf[250] *= k_f; + qr[250] *= k_f * exp(-(g_RT[0] - g_RT[23] - g_RT[24] + g_RT[49])); + // reaction 249: C4H81 + H <=> C3H6 + CH3 + k_f = 3.2e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); + qf[251] *= k_f; + qr[251] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[36] + g_RT[49])); + // reaction 250: C4H81 + H <=> C4H7 + H2 + k_f = 0.65 * exp((2.54) * logT - (3399.73179417669) * invT); + qf[252] *= k_f; + qr[252] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[48] + g_RT[49])); + // reaction 251: C4H81 + O <=> HCO + nC3H7 + k_f = 330 * exp((1.45) * logT - (-202.293099653497) * invT); + qf[253] *= k_f; + qr[253] *= k_f * exp(-(g_RT[1] - g_RT[13] - g_RT[37] + g_RT[49])); + // reaction 252: C2H4 + C2H5 <=> pC4H9 + k_f = 150000 * exp(-(3673.48166037445) * invT); + qf[254] *= k_f; + qr[254] *= k_f * exp(-(g_RT[23] + g_RT[24] - g_RT[50])) * (refC); + // reaction 253: OH + pC4H9 <=> C4H81 + H2O + k_f = 24000000; + qf[255] *= k_f; + qr[255] *= k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[49] + g_RT[50])); + // reaction 254: O2 + pC4H9 <=> C4H81 + HO2 + k_f = 270000; + qf[256] *= k_f; + qr[256] *= k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[49] + g_RT[50])); + // reaction 255: HO2 + pC4H9 <=> CH2O + OH + nC3H7 + k_f = 24000000; + qf[257] *= k_f; + qr[257] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[37] + g_RT[50])) * + (refCinv); + // reaction 256: CH3 + pC4H9 <=> C4H81 + CH4 + k_f = 11000000; + qf[258] *= k_f; + qr[258] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[49] + g_RT[50])); + // reaction 257: NC12H26 => 3 C2H4 + 2 nC3H7 + k_f = 5.64e+26 * exp((-2.68) * logT - (44369.1166406679) * invT); + qf[259] *= k_f; + qr[259] *= k_f * + exp(-(-3.000000 * g_RT[23] - 2.000000 * g_RT[37] + g_RT[51])) * + ((refCinv * refCinv * refCinv * refCinv)); + // reaction 258: NC12H26 => 2 C2H4 + 2 pC4H9 + k_f = 5.11e+25 * exp((-2.51) * logT - (44341.9429407145) * invT); + qf[260] *= k_f; + qr[260] *= k_f * + exp(-(-2.000000 * g_RT[23] - 2.000000 * g_RT[50] + g_RT[51])) * + ((refCinv * refCinv * refCinv)); + // reaction 259: H + NC12H26 => 4 C2H4 + H2 + pC4H9 + k_f = 1.3 * exp((2.54) * logT - (3399.73179417669) * invT); + qf[261] *= k_f; + qr[261] *= + k_f * + exp(-(g_RT[0] - g_RT[4] - 4.000000 * g_RT[23] - g_RT[50] + g_RT[51])) * + ((refCinv * refCinv * refCinv * refCinv)); + // reaction 260: H + NC12H26 => 2 C2H4 + C4H81 + H2 + pC4H9 + k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); + qf[262] *= k_f; + qr[262] *= k_f * + exp( + -(g_RT[0] - g_RT[4] - 2.000000 * g_RT[23] - g_RT[49] - g_RT[50] + + g_RT[51])) * + ((refCinv * refCinv * refCinv)); + // reaction 261: H + NC12H26 => C3H6 + C6H12 + H2 + nC3H7 + k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); + qf[263] *= k_f; + qr[263] *= + k_f * + exp(-(g_RT[0] - g_RT[4] - g_RT[36] - g_RT[37] + g_RT[51] - g_RT[52])) * + ((refCinv * refCinv)); + // reaction 262: H + NC12H26 => 2 C2H4 + C5H10 + H2 + nC3H7 + k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); + qf[264] *= k_f; + qr[264] *= k_f * + exp( + -(g_RT[0] - g_RT[4] - 2.000000 * g_RT[23] - g_RT[37] + g_RT[51] - + g_RT[54])) * + ((refCinv * refCinv * refCinv)); + // reaction 263: H + NC12H26 => C2H4 + C6H12 + H2 + pC4H9 + k_f = 2.6 * exp((2.4) * logT - (2249.8817128129) * invT); + qf[265] *= k_f; + qr[265] *= + k_f * + exp(-(g_RT[0] - g_RT[4] - g_RT[23] - g_RT[50] + g_RT[51] - g_RT[52])) * + ((refCinv * refCinv)); + // reaction 264: CH3 + NC12H26 => 4 C2H4 + CH4 + pC4H9 + k_f = 1.81e-06 * exp((3.65) * logT - (3599.50881050116) * invT); + qf[266] *= k_f; + qr[266] *= + k_f * + exp(-(g_RT[11] - g_RT[12] - 4.000000 * g_RT[23] - g_RT[50] + g_RT[51])) * + ((refCinv * refCinv * refCinv * refCinv)); + // reaction 265: CH3 + NC12H26 => 2 C2H4 + C4H81 + CH4 + pC4H9 + k_f = 3e-06 * exp((3.46) * logT - (2757.62732860986) * invT); + qf[267] *= k_f; + qr[267] *= k_f * + exp( + -(g_RT[11] - g_RT[12] - 2.000000 * g_RT[23] - g_RT[49] - + g_RT[50] + g_RT[51])) * + ((refCinv * refCinv * refCinv)); + // reaction 266: CH3 + NC12H26 => C3H6 + C6H12 + CH4 + nC3H7 + k_f = 3e-06 * exp((3.46) * logT - (2757.62732860986) * invT); + qf[268] *= k_f; + qr[268] *= + k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[36] - g_RT[37] + g_RT[51] - g_RT[52])) * + ((refCinv * refCinv)); + // reaction 267: CH3 + NC12H26 => 2 C2H4 + C5H10 + CH4 + nC3H7 + k_f = 3e-06 * exp((3.46) * logT - (2757.62732860986) * invT); + qf[269] *= k_f; + qr[269] *= k_f * + exp( + -(g_RT[11] - g_RT[12] - 2.000000 * g_RT[23] - g_RT[37] + + g_RT[51] - g_RT[54])) * + ((refCinv * refCinv * refCinv)); + // reaction 268: CH3 + NC12H26 => C2H4 + C6H12 + CH4 + pC4H9 + k_f = 6e-06 * exp((3.46) * logT - (2757.62732860986) * invT); + qf[270] *= k_f; + qr[270] *= + k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[23] - g_RT[50] + g_RT[51] - g_RT[52])) * + ((refCinv * refCinv)); + // reaction 269: NC12H26 + O => 4 C2H4 + OH + pC4H9 + k_f = 0.19 * exp((2.68) * logT - (1869.95313013034) * invT); + qf[271] *= k_f; + qr[271] *= + k_f * + exp(-(g_RT[1] - g_RT[2] - 4.000000 * g_RT[23] - g_RT[50] + g_RT[51])) * + ((refCinv * refCinv * refCinv * refCinv)); + // reaction 270: NC12H26 + O => 2 C2H4 + C4H81 + OH + pC4H9 + k_f = 0.0476 * exp((2.71) * logT - (1059.77429818474) * invT); + qf[272] *= k_f; + qr[272] *= k_f * + exp( + -(g_RT[1] - g_RT[2] - 2.000000 * g_RT[23] - g_RT[49] - g_RT[50] + + g_RT[51])) * + ((refCinv * refCinv * refCinv)); + // reaction 271: NC12H26 + O => C3H6 + C6H12 + OH + nC3H7 + k_f = 0.0476 * exp((2.71) * logT - (1059.77429818474) * invT); + qf[273] *= k_f; + qr[273] *= + k_f * + exp(-(g_RT[1] - g_RT[2] - g_RT[36] - g_RT[37] + g_RT[51] - g_RT[52])) * + ((refCinv * refCinv)); + // reaction 272: NC12H26 + O => 2 C2H4 + C5H10 + OH + nC3H7 + k_f = 0.0476 * exp((2.71) * logT - (1059.77429818474) * invT); + qf[274] *= k_f; + qr[274] *= k_f * + exp( + -(g_RT[1] - g_RT[2] - 2.000000 * g_RT[23] - g_RT[37] + g_RT[51] - + g_RT[54])) * + ((refCinv * refCinv * refCinv)); + // reaction 273: NC12H26 + O => C2H4 + C6H12 + OH + pC4H9 + k_f = 0.0952 * exp((2.71) * logT - (1059.77429818474) * invT); + qf[275] *= k_f; + qr[275] *= + k_f * + exp(-(g_RT[1] - g_RT[2] - g_RT[23] - g_RT[50] + g_RT[51] - g_RT[52])) * + ((refCinv * refCinv)); + // reaction 274: NC12H26 + OH => 4 C2H4 + H2O + pC4H9 + k_f = 0.0014 * exp((2.66) * logT - (265.195182879087) * invT); + qf[276] *= k_f; + qr[276] *= + k_f * + exp(-(g_RT[2] - g_RT[5] - 4.000000 * g_RT[23] - g_RT[50] + g_RT[51])) * + ((refCinv * refCinv * refCinv * refCinv)); + // reaction 275: NC12H26 + OH => 2 C2H4 + C4H81 + H2O + pC4H9 + k_f = 0.027 * exp((2.39) * logT - (197.764149661255) * invT); + qf[277] *= k_f; + qr[277] *= k_f * + exp( + -(g_RT[2] - g_RT[5] - 2.000000 * g_RT[23] - g_RT[49] - g_RT[50] + + g_RT[51])) * + ((refCinv * refCinv * refCinv)); + // reaction 276: NC12H26 + OH => C3H6 + C6H12 + H2O + nC3H7 + k_f = 0.027 * exp((2.39) * logT - (197.764149661255) * invT); + qf[278] *= k_f; + qr[278] *= + k_f * + exp(-(g_RT[2] - g_RT[5] - g_RT[36] - g_RT[37] + g_RT[51] - g_RT[52])) * + ((refCinv * refCinv)); + // reaction 277: NC12H26 + OH => 2 C2H4 + C5H10 + H2O + nC3H7 + k_f = 0.027 * exp((2.39) * logT - (197.764149661255) * invT); + qf[279] *= k_f; + qr[279] *= k_f * + exp( + -(g_RT[2] - g_RT[5] - 2.000000 * g_RT[23] - g_RT[37] + g_RT[51] - + g_RT[54])) * + ((refCinv * refCinv * refCinv)); + // reaction 278: NC12H26 + OH => C2H4 + C6H12 + H2O + pC4H9 + k_f = 0.054 * exp((2.39) * logT - (197.764149661255) * invT); + qf[280] *= k_f; + qr[280] *= + k_f * + exp(-(g_RT[2] - g_RT[5] - g_RT[23] - g_RT[50] + g_RT[51] - g_RT[52])) * + ((refCinv * refCinv)); + // reaction 279: C6H12 + H (+M) <=> C3H6 + nC3H7 (+M) + k_f = 13300000 * exp(-(784.917355322202) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 8.7e+30 * exp(-7.5 * logT - (2376.08845259672) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 0.00154942671211652) + exp(-6844.3 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[23] *= Corr * k_f; + qr[23] *= Corr * k_f * exp(-(g_RT[0] - g_RT[36] - g_RT[37] + g_RT[52])); + // reaction 280: C6H12 + H <=> C2H4 + pC4H9 + k_f = 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); + qf[281] *= k_f; + qr[281] *= k_f * exp(-(g_RT[0] - g_RT[23] - g_RT[50] + g_RT[52])); + // reaction 281: C6H12 + H <=> C6H11 + H2 + k_f = 0.65 * exp((2.54) * logT - (3399.73179417669) * invT); + qf[282] *= k_f; + qr[282] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[52] - g_RT[53])); + // reaction 282: C5H10 + H (+M) <=> C2H5 + C3H6 (+M) + k_f = 13300000 * exp(-(784.917355322202) * invT); + Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + sc[19] + + (2) * sc[25]; + redP = Corr / k_f * 8.7e+30 * exp(-7.5 * logT - (2376.08845259672) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 0.00154942671211652) + exp(-6844.3 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[24] *= Corr * k_f; + qr[24] *= Corr * k_f * exp(-(g_RT[0] - g_RT[24] - g_RT[36] + g_RT[54])); + // reaction 283: C5H10 + H <=> C2H4 + nC3H7 + k_f = 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); + qf[283] *= k_f; + qr[283] *= k_f * exp(-(g_RT[0] - g_RT[23] - g_RT[37] + g_RT[54])); + // reaction 284: C5H10 + H <=> C2H4 + H2 + aC3H5 + k_f = 0.65 * exp((2.54) * logT - (3399.73179417669) * invT); + qf[284] *= k_f; + qr[284] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[23] - g_RT[34] + g_RT[54])) * + (refCinv); + // reaction 285: C6H11 + H <=> C2H4 + CH3 + aC3H5 + k_f = 2e+15 * exp((-2) * logT - (5535.38332385192) * invT); + qf[285] *= k_f; + qr[285] *= k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[23] - g_RT[34] + g_RT[53])) * + (refCinv); + // reaction 286: C6H11 + HO2 => C2H4 + CH2O + OH + aC3H5 + k_f = 24000000; + qf[286] *= k_f; + qr[286] *= + k_f * + exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[23] - g_RT[34] + g_RT[53])) * + ((refCinv * refCinv)); + // reaction 287: C6H12 + O <=> C2H4 + HCO + nC3H7 + k_f = 330 * exp((1.45) * logT - (-202.293099653497) * invT); + qf[287] *= k_f; + qr[287] *= k_f * exp(-(g_RT[1] - g_RT[13] - g_RT[23] - g_RT[37] + g_RT[52])) * + (refCinv); + // reaction 288: C5H10 + O <=> HCO + pC4H9 + k_f = 330 * exp((1.45) * logT - (-202.293099653497) * invT); + qf[288] *= k_f; + qr[288] *= k_f * exp(-(g_RT[1] - g_RT[13] - g_RT[50] + g_RT[54])); +} + +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) +{ + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + const amrex::Real refC = 101325 / 8.31446 * invT; + const amrex::Real refCinv = 1 / refC; + + for (int i = 0; i < 56; ++i) { + wdot[i] = 0.0; + } + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 56; ++i) { + mixture += sc[i]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[56]; + gibbs(g_RT, T); + + { + // reaction 9: H + O2 (+M) <=> HO2 (+M) + const amrex::Real k_f = 5116000 * exp((0.44) * logT); + amrex::Real Corr = mixture + (10.89) * sc[5] + (-0.15) * sc[7] + + (0.0900000000000001) * sc[18] + (1.18) * sc[19]; + const amrex::Real redP = Corr / k_f * 63280000 * exp(-1.4 * logT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(0.5 * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + 0.0); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[7]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[3] + g_RT[7])) * (refC) * (sc[3]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[3] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 11: 2 OH (+M) <=> H2O2 (+M) + const amrex::Real k_f = 111000000 * exp((-0.37) * logT); + amrex::Real Corr = + mixture + sc[4] + (5) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; + const amrex::Real redP = + Corr / k_f * 201000 * exp(-0.584 * logT - -1153.87581469022 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2654 * exp(-T * 0.0106382978723404) + + 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[6])) * (refC) * (sc[6]); + const amrex::Real qdot = qf - qr; + wdot[2] -= 2.000000 * qdot; + wdot[6] += qdot; + } + + { + // reaction 48: CH2 + CO (+M) <=> CH2CO (+M) + const amrex::Real k_f = + 810000 * exp((0.5) * logT - (2269.50716277929) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.32224388449 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4093 * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[9] * sc[18]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[9] + g_RT[18] - g_RT[27])) * (refC) * (sc[27]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[18] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 55: CH2* + H2O (+M) <=> CH3OH (+M) + const amrex::Real k_f = 20000000; + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 2.7e+26 * exp(-6.3 * logT - 1559.97166399463 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.8493 * exp(-T * 0.00746268656716418) + + 0.1507 * exp(-T * 0.000419639110365086) + exp(-7265 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[5] * sc[10]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[5] + g_RT[10] - g_RT[17])) * (refC) * (sc[17]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[10] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 60: CH2O + H (+M) <=> CH2OH (+M) + const amrex::Real k_f = + 540000 * exp((0.454) * logT - (1811.57999689699) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 1.27e+20 * exp(-4.82 * logT - 3286.00482770482 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2813 * exp(-T * 0.00970873786407767) + + 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[16])) * (refC) * (sc[16]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 61: CH2O + H (+M) <=> CH3O (+M) + const amrex::Real k_f = + 540000 * exp((0.454) * logT - (1308.36333109227) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 2.2e+18 * exp(-4.8 * logT - 2797.88466187424 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.242 * exp(-T * 0.0106382978723404) + + 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[15])) * (refC) * (sc[15]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 68: CH3 + H (+M) <=> CH4 (+M) + const amrex::Real k_f = + 12700000000 * exp((-0.63) * logT - (192.731983003208) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 2.477e+21 * exp(-4.76 * logT - 1227.84866456352 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.217 * exp(-T * 0.0135135135135135) + + 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[11]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[11] - g_RT[12])) * (refC) * (sc[12]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 70: CH3 + OH (+M) <=> CH3OH (+M) + const amrex::Real k_f = 63000000; + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 2.7e+26 * exp(-6.3 * logT - 1559.97166399463 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.7895 * exp(-T * 0.0119760479041916) + + 0.2105 * exp(-T * 0.000185253797702853) + exp(-8370 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[11]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[11] - g_RT[17])) * (refC) * (sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[11] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 81: 2 CH3 (+M) <=> C2H6 (+M) + const amrex::Real k_f = + 21200000000 * exp((-0.97) * logT - (311.994332798926) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 1.77e+38 * exp(-9.67 * logT - 3130.00766130536 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4675 * exp(-T * 0.00662251655629139) + + 0.5325 * exp(-T * 0.000963391136801541) + exp(-4970 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[11] * sc[11])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[11] - g_RT[25])) * (refC) * (sc[25]); + const amrex::Real qdot = qf - qr; + wdot[11] -= 2.000000 * qdot; + wdot[25] += qdot; + } + + { + // reaction 111: C2H3 (+M) <=> C2H2 + H (+M) + const amrex::Real k_f = + 386000000 * exp((1.62) * logT - (18643.2716780664) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 2.565e+21 * exp(-3.4 * logT - 18014.5125184767 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + -0.9816 * exp(-T * 0.000185745862510913) + + 1.9816 * exp(-T * 0.232558139534884) + exp(0.1 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[22]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] - g_RT[21] + g_RT[22])) * + (refCinv) * (sc[0] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[21] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 124: CH2CO + H (+M) <=> CH2CHO (+M) + const amrex::Real k_f = + 330000000 * exp((-0.06) * logT - (4277.34165934012) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 3.8e+29 * exp(-7.64 * logT - 5988.27832307616 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.663 * exp(-T * 0.000585823081429408) + 0.337 * exp(-T * 0.0003125) + + exp(-4131 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[27]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[27] - g_RT[29])) * (refC) * (sc[29]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[27] -= qdot; + wdot[29] += qdot; + } + + { + // reaction 128: C2H3 + H (+M) <=> C2H4 (+M) + const amrex::Real k_f = + 6080000 * exp((0.27) * logT - (140.900666425322) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.67933047167 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.218 * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[22]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[22] - g_RT[23])) * (refC) * (sc[23]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[22] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 139: C2H3 + CH3 (+M) <=> C3H6 (+M) + const amrex::Real k_f = 25000000; + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[23] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 4.27e+46 * exp(-11.94 * logT - 4916.32618157895 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.825 * exp(-T * 0.000745934656124124) + + 0.175 * exp(-T * 1.66666666666667e-05) + exp(-10139.8 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[11] * sc[22]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[11] + g_RT[22] - g_RT[36])) * (refC) * (sc[36]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[22] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 148: CH3 + CO (+M) <=> CH3CO (+M) + const amrex::Real k_f = + 48.5 * exp((1.65) * logT - (3094.78249469903) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 7.8e+18 * exp(-5.395 * logT - 4327.66332592059 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.742 * exp(-T * 0.00167224080267559) + + 0.258 * exp(-T * 4.7614512903533e-05) + exp(-1773 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[11] * sc[18]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[11] + g_RT[18] - g_RT[28])) * (refC) * (sc[28]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[18] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 151: CH3 + HCO (+M) <=> CH3CHO (+M) + const amrex::Real k_f = 18000000; + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[21] + (2) * sc[23] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 2.2e+36 * exp(-9.588 * logT - 2566.40499560407 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3827 * exp(-T * 0.0763358778625954) + + 0.6173 * exp(-T * 0.000481231953801732) + exp(-5093 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[11] * sc[13]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[11] + g_RT[13] - g_RT[30])) * (refC) * (sc[30]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[13] -= qdot; + wdot[30] += qdot; + } + + { + // reaction 156: C2H4 (+M) <=> C2H2 + H2 (+M) + const amrex::Real k_f = + 8000000000000 * exp((0.44) * logT - (44670.543423485) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 7e+44 * exp(-9.31 * logT - 50251.2162472593 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2655 * exp(-T * 0.00555555555555556) + + 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[23]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[4] - g_RT[21] + g_RT[23])) * + (refCinv) * (sc[4] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[21] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 157: C2H4 + H (+M) <=> C2H5 (+M) + const amrex::Real k_f = + 1367 * exp((1.463) * logT - (681.858582165395) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 2.027e+27 * exp(-6.642 * logT - 2903.05694502743 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 1.569 * exp(-T * 0.00334448160535117) + + -0.569 * exp(-T * 0.000109325461900077) + exp(152.4 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[23]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[23] - g_RT[24])) * (refC) * (sc[24]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[23] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 171: C2H5 + H (+M) <=> C2H6 (+M) + const amrex::Real k_f = + 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3364.00341090455 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.1578 * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[24]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[24] - g_RT[25])) * (refC) * (sc[25]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[24] -= qdot; + wdot[25] += qdot; + } + + { + // reaction 179: C2H3 + C2H5 (+M) <=> C4H81 (+M) + const amrex::Real k_f = 15000000; + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 1.55e+44 * exp(-11.79 * logT - 4521.1501339225 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.802 * exp(-T * 0.000439000834101585) + + 0.198 * exp(-T * 1.66666666666667e-05) + exp(-5723.2 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[22] * sc[24]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[22] + g_RT[24] - g_RT[49])) * (refC) * (sc[49]); + const amrex::Real qdot = qf - qr; + wdot[22] -= qdot; + wdot[24] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 199: H + aC3H5 (+M) <=> C3H6 (+M) + const amrex::Real k_f = 200000000; + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 1.33e+48 * exp(-12 * logT - 3003.09641818941 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.98 * exp(-T * 0.000911909538573774) + + 0.02 * exp(-T * 0.000911909538573774) + exp(-6859.5 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[34]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[34] - g_RT[36])) * (refC) * (sc[36]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[34] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 207: CH3 + aC3H5 (+M) <=> C4H81 (+M) + const amrex::Real k_f = + 100000000 * exp((-0.32) * logT - (-131.993731440578) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 3.91e+48 * exp(-12.81 * logT - 3145.1041612795 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.896 * exp(-T * 0.00062266500622665) + + 0.104 * exp(-T * 1.66666666666667e-05) + exp(-6118.4 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[11] * sc[34]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[11] + g_RT[34] - g_RT[49])) * (refC) * (sc[49]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[34] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 211: C3H6 + H (+M) <=> nC3H7 (+M) + const amrex::Real k_f = 13300000 * exp(-(1640.83858218945) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 6.26e+26 * exp(-6.66 * logT - 3522.51666063304 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 0.000763358778625954) + exp(-48097 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[36]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[36] - g_RT[37])) * (refC) * (sc[37]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[36] -= qdot; + wdot[37] += qdot; + } + + { + // reaction 212: C3H6 + H (+M) <=> iC3H7 (+M) + const amrex::Real k_f = 13300000 * exp(-(784.917355322202) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 8.7e+30 * exp(-7.5 * logT - 2376.08845259672 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 0.00154942671211652) + exp(-6844.3 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[36]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[36] - g_RT[38])) * (refC) * (sc[38]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[36] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 279: C6H12 + H (+M) <=> C3H6 + nC3H7 (+M) + const amrex::Real k_f = 13300000 * exp(-(784.917355322202) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 8.7e+30 * exp(-7.5 * logT - 2376.08845259672 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 0.00154942671211652) + exp(-6844.3 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[52]); + const amrex::Real qr = Corr * k_f * + exp(-(g_RT[0] - g_RT[36] - g_RT[37] + g_RT[52])) * + (sc[36] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[36] += qdot; + wdot[37] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 282: C5H10 + H (+M) <=> C2H5 + C3H6 (+M) + const amrex::Real k_f = 13300000 * exp(-(784.917355322202) * invT); + amrex::Real Corr = mixture + sc[4] + (5) * sc[5] + sc[12] + (0.5) * sc[18] + + sc[19] + (2) * sc[25]; + const amrex::Real redP = + Corr / k_f * 8.7e+30 * exp(-7.5 * logT - 2376.08845259672 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 0.00154942671211652) + exp(-6844.3 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[54]); + const amrex::Real qr = Corr * k_f * + exp(-(g_RT[0] - g_RT[24] - g_RT[36] + g_RT[54])) * + (sc[24] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[24] += qdot; + wdot[36] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 24: CO + O (+M) <=> CO2 (+M) + const amrex::Real k_f = 13620 * exp(-(1199.66853127845) * invT); + amrex::Real Corr = + mixture + sc[4] + (11) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; + const amrex::Real redP = + Corr / k_f * 1173000000000 * exp(-2.79 * logT - 2108.98104638758 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[1] * sc[18]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[18] - g_RT[19])) * (refC) * (sc[19]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[18] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 4: 2 H + M <=> H2 + M + const amrex::Real k_f = 1780000 * exp((-1) * logT); + const amrex::Real Corr = + mixture + (-1) * sc[4] + (-1) * sc[5] + (-1) * sc[19]; + const amrex::Real qf = Corr * k_f * ((sc[0] * sc[0])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC) * (sc[4]); + const amrex::Real qdot = qf - qr; + wdot[0] -= 2.000000 * qdot; + wdot[4] += qdot; + } + + { + // reaction 5: 2 H + H2O <=> H2 + H2O + const amrex::Real k_f = 56240000 * exp((-1.25) * logT); + const amrex::Real qf = k_f * ((sc[0] * sc[0]) * sc[5]); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[0] - g_RT[4])) * (refC) * (sc[4] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] -= 2.000000 * qdot; + wdot[4] += qdot; + } + + { + // reaction 6: H + OH + M <=> H2O + M + const amrex::Real k_f = 44000000000 * exp((-2) * logT); + const amrex::Real Corr = + mixture + sc[4] + (5.3) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[2]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[5])) * (refC) * (sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[2] -= qdot; + wdot[5] += qdot; + } + + { + // reaction 7: H + O + M <=> OH + M + const amrex::Real k_f = 9428000 * exp((-1) * logT); + const amrex::Real Corr = + mixture + sc[4] + (11) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[1]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[1] - g_RT[2])) * (refC) * (sc[2]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] -= qdot; + wdot[2] += qdot; + } + + { + // reaction 8: 2 O + M <=> O2 + M + const amrex::Real k_f = 120000 * exp((-1) * logT); + const amrex::Real Corr = mixture + (1.4) * sc[4] + (14.4) * sc[5] + + (0.75) * sc[18] + (2.6) * sc[19]; + const amrex::Real qf = Corr * k_f * ((sc[1] * sc[1])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[1] - g_RT[7])) * (refC) * (sc[7]); + const amrex::Real qdot = qf - qr; + wdot[1] -= 2.000000 * qdot; + wdot[7] += qdot; + } + + { + // reaction 32: HCO + M <=> CO + H + M + const amrex::Real k_f = + 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); + const amrex::Real Corr = + mixture + sc[4] + (-1) * sc[5] + (0.75) * sc[18] + (2.6) * sc[19]; + const amrex::Real qf = Corr * k_f * (sc[13]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] + g_RT[13] - g_RT[18])) * + (refCinv) * (sc[0] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 33: HCO + H2O <=> CO + H + H2O + const amrex::Real k_f = + 2244000000000 * exp((-1) * logT - (8554.68331868023) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[13]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] + g_RT[13] - g_RT[18])) * + (refCinv) * (sc[0] * sc[5] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 0: H + O2 <=> O + OH + const amrex::Real k_f = + 26440000000 * exp((-0.671) * logT - (8575.31520197823) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[7]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[2] + g_RT[7])) * (sc[1] * sc[2]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[2] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 1: H2 + O <=> H + OH + const amrex::Real k_f = + 0.04589 * exp((2.7) * logT - (3150.13632793755) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[4]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[2] + g_RT[4])) * (sc[0] * sc[2]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + } + + { + // reaction 2: H2 + OH <=> H + H2O + const amrex::Real k_f = + 173.4 * exp((1.51) * logT - (1726.03316371019) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[4]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[4] - g_RT[5])) * (sc[0] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + } + + { + // reaction 3: 2 OH <=> H2O + O + const amrex::Real k_f = + 0.03973 * exp((2.4) * logT - (-1061.78716484796) * invT); + const amrex::Real qf = k_f * ((sc[2] * sc[2])); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[2] - g_RT[5])) * (sc[1] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= 2.000000 * qdot; + wdot[5] += qdot; + } + + { + // reaction 10: H2 + O2 <=> H + HO2 + const amrex::Real k_f = + 0.5916 * exp((2.433) * logT - (26923.0980538841) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[7]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] - g_RT[3] + g_RT[4] + g_RT[7])) * (sc[0] * sc[3]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[7] -= qdot; + } + + { + // reaction 12: H + HO2 <=> H2O + O + const amrex::Real k_f = 3970000 * exp(-(337.658382754967) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[3]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[3] - g_RT[5])) * (sc[1] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[3] -= qdot; + wdot[5] += qdot; + } + + { + // reaction 13: H + HO2 <=> 2 OH + const amrex::Real k_f = 74850000 * exp(-(148.448916412392) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[3]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - 2.000000 * g_RT[2] + g_RT[3])) * ((sc[2] * sc[2])); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[2] += 2.000000 * qdot; + wdot[3] -= qdot; + } + + { + // reaction 14: HO2 + O <=> O2 + OH + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[1] * sc[3]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[7])) * (sc[2] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[7] += qdot; + } + + { + // reaction 15: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = 23750000 * exp(-(-251.60833290236) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[3]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[5] - g_RT[7])) * (sc[5] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[7] += qdot; + } + + { + // reaction 16: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = 10000000000 * exp(-(8720.74481839579) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[3]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] + g_RT[3] - g_RT[5] - g_RT[7])) * (sc[5] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[7] += qdot; + } + + { + // reaction 17: 2 HO2 <=> H2O2 + O2 + const amrex::Real k_f = 130000 * exp(-(-820.243165261693) * invT); + const amrex::Real qf = k_f * ((sc[3] * sc[3])); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[3] - g_RT[6] - g_RT[7])) * (sc[6] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] -= 2.000000 * qdot; + wdot[6] += qdot; + wdot[7] += qdot; + } + + { + // reaction 18: 2 HO2 <=> H2O2 + O2 + const amrex::Real k_f = 365800000 * exp(-(6038.59998965664) * invT); + const amrex::Real qf = k_f * ((sc[3] * sc[3])); + const amrex::Real qr = + k_f * exp(-(2.000000 * g_RT[3] - g_RT[6] - g_RT[7])) * (sc[6] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] -= 2.000000 * qdot; + wdot[6] += qdot; + wdot[7] += qdot; + } + + { + // reaction 19: H + H2O2 <=> H2 + HO2 + const amrex::Real k_f = 6.05 * exp((2) * logT - (2616.72666218454) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[3] - g_RT[4] + g_RT[6])) * (sc[3] * sc[4]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[3] += qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 20: H + H2O2 <=> H2O + OH + const amrex::Real k_f = 24100000 * exp(-(1997.77016324474) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[5] + g_RT[6])) * (sc[2] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[5] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 21: H2O2 + O <=> HO2 + OH + const amrex::Real k_f = 9.63 * exp((2) * logT - (1997.77016324474) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[3] + g_RT[6])) * (sc[2] * sc[3]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 22: H2O2 + OH <=> H2O + HO2 + const amrex::Real k_f = 2000000 * exp(-(214.873516298615) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[5] + g_RT[6])) * (sc[3] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[5] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 23: H2O2 + OH <=> H2O + HO2 + const amrex::Real k_f = + 2.67e+35 * exp((-7) * logT - (18920.9466342575) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[5] + g_RT[6])) * (sc[3] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[5] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 25: CO + OH <=> CO2 + H + const amrex::Real k_f = + 800000 * exp((0.14) * logT - (3699.6489269963) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[18]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[18] - g_RT[19])) * (sc[0] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[18] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 26: CO + OH <=> CO2 + H + const amrex::Real k_f = + 87840 * exp((0.03) * logT - (-8.05146665287551) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[18]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[18] - g_RT[19])) * (sc[0] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[18] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 27: CO + HO2 <=> CO2 + OH + const amrex::Real k_f = 30100000 * exp(-(11573.9833135086) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[18]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[18] - g_RT[19])) * (sc[2] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[18] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 28: H + HCO <=> CO + H2 + const amrex::Real k_f = 120000000; + const amrex::Real qf = k_f * (sc[0] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[13] - g_RT[18])) * (sc[4] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 29: HCO + O <=> CO + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[1] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[13] - g_RT[18])) * (sc[2] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 30: HCO + O <=> CO2 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[1] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[13] - g_RT[19])) * (sc[0] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[13] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 31: HCO + OH <=> CO + H2O + const amrex::Real k_f = 30200000; + const amrex::Real qf = k_f * (sc[2] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] + g_RT[13] - g_RT[18])) * (sc[5] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 34: HCO + O2 <=> CO + HO2 + const amrex::Real k_f = + 12040 * exp((0.807) * logT - (-365.838516040031) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[13] - g_RT[18])) * (sc[3] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 35: CH + O <=> CO + H + const amrex::Real k_f = 57000000; + const amrex::Real qf = k_f * (sc[1] * sc[8]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[8] - g_RT[18])) * (sc[0] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[8] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 36: CH + OH <=> H + HCO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[8]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[8] - g_RT[13])) * (sc[0] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[8] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 37: CH + H2 <=> CH2 + H + const amrex::Real k_f = + 110.7 * exp((1.79) * logT - (840.371831893882) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[8]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[8] - g_RT[9])) * (sc[0] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[8] -= qdot; + wdot[9] += qdot; + } + + { + // reaction 38: CH + H2O <=> CH2O + H + const amrex::Real k_f = 5710000 * exp(-(-379.928582682563) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[8]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[8] - g_RT[14])) * (sc[0] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[5] -= qdot; + wdot[8] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 39: CH + O2 <=> HCO + O + const amrex::Real k_f = 33000000; + const amrex::Real qf = k_f * (sc[7] * sc[8]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[8] - g_RT[13])) * (sc[1] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= qdot; + wdot[8] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 40: CH + CO2 <=> CO + HCO + const amrex::Real k_f = 3400000 * exp(-(347.219499405257) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[19]); + const amrex::Real qr = k_f * + exp(-(g_RT[8] - g_RT[13] - g_RT[18] + g_RT[19])) * + (sc[13] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[13] += qdot; + wdot[18] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 41: CH2 + O <=> H + HCO + const amrex::Real k_f = 80000000; + const amrex::Real qf = k_f * (sc[1] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[9] - g_RT[13])) * (sc[0] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[9] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 42: CH2 + OH <=> CH2O + H + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[2] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[9] - g_RT[14])) * (sc[0] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[9] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 43: CH2 + OH <=> CH + H2O + const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[9]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[8] + g_RT[9])) * (sc[5] * sc[8]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[8] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 44: CH2 + H2 <=> CH3 + H + const amrex::Real k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[9] - g_RT[11])) * (sc[0] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[9] -= qdot; + wdot[11] += qdot; + } + + { + // reaction 45: CH2 + O2 <=> HCO + OH + const amrex::Real k_f = 10600000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[9] - g_RT[13])) * (sc[2] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[7] -= qdot; + wdot[9] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 46: CH2 + O2 <=> CO2 + 2 H + const amrex::Real k_f = 2640000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-2.000000 * g_RT[0] + g_RT[7] + g_RT[9] - g_RT[19])) * + (refCinv) * ((sc[0] * sc[0]) * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[7] -= qdot; + wdot[9] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 47: CH2 + HO2 <=> CH2O + OH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[3] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[14])) * (sc[2] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[9] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 49: CH2* + N2 <=> CH2 + N2 + const amrex::Real k_f = 15000000 * exp(-(301.929999482832) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[55]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[55] - g_RT[55])) * + (sc[9] * sc[55]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[55] -= qdot; + wdot[55] += qdot; + } + + { + // reaction 50: CH2* + H <=> CH + H2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[0] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[8] + g_RT[10])) * (sc[4] * sc[8]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[8] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 51: CH2* + OH <=> CH2O + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[10] - g_RT[14])) * (sc[0] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[10] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 52: CH2* + H2 <=> CH3 + H + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[4] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[10] - g_RT[11])) * (sc[0] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[10] -= qdot; + wdot[11] += qdot; + } + + { + // reaction 53: CH2* + O2 <=> CO + H + OH + const amrex::Real k_f = 28000000; + const amrex::Real qf = k_f * (sc[7] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] - g_RT[2] + g_RT[7] + g_RT[10] - g_RT[18])) * + (refCinv) * (sc[0] * sc[2] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] += qdot; + wdot[7] -= qdot; + wdot[10] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 54: CH2* + O2 <=> CO + H2O + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[7] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[5] + g_RT[7] + g_RT[10] - g_RT[18])) * (sc[5] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[7] -= qdot; + wdot[10] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 56: CH2* + H2O <=> CH2 + H2O + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[5] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[9] + g_RT[10])) * (sc[5] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 57: CH2* + CO <=> CH2 + CO + const amrex::Real k_f = 9000000; + const amrex::Real qf = k_f * (sc[10] * sc[18]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[18] - g_RT[18])) * + (sc[9] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[18] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 58: CH2* + CO2 <=> CH2 + CO2 + const amrex::Real k_f = 7000000; + const amrex::Real qf = k_f * (sc[10] * sc[19]); + const amrex::Real qr = k_f * + exp(-(-g_RT[9] + g_RT[10] + g_RT[19] - g_RT[19])) * + (sc[9] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[19] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 59: CH2* + CO2 <=> CH2O + CO + const amrex::Real k_f = 14000000; + const amrex::Real qf = k_f * (sc[10] * sc[19]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - g_RT[14] - g_RT[18] + g_RT[19])) * + (sc[14] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[14] += qdot; + wdot[18] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 62: CH2O + H <=> H2 + HCO + const amrex::Real k_f = + 23000 * exp((1.05) * logT - (1648.03458051046) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[13] + g_RT[14])) * (sc[4] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 63: CH2O + O <=> HCO + OH + const amrex::Real k_f = 39000000 * exp(-(1781.38699694871) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[13] + g_RT[14])) * (sc[2] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 64: CH2O + OH <=> H2O + HCO + const amrex::Real k_f = + 3430 * exp((1.18) * logT - (-224.93784961471) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[13] + g_RT[14])) * (sc[5] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 65: CH2O + O2 <=> HCO + HO2 + const amrex::Real k_f = 100000000 * exp(-(20128.6666321888) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[13] + g_RT[14])) * (sc[3] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 66: CH2O + HO2 <=> H2O2 + HCO + const amrex::Real k_f = 1000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[14]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[13] + g_RT[14])) * (sc[6] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 67: CH + CH2O <=> CH2CO + H + const amrex::Real k_f = 94600000 * exp(-(-259.156582889431) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[14] - g_RT[27])) * (sc[0] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[8] -= qdot; + wdot[14] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 69: CH3 + O <=> CH2O + H + const amrex::Real k_f = 84300000; + const amrex::Real qf = k_f * (sc[1] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[11] - g_RT[14])) * (sc[0] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[11] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 71: CH3 + OH <=> CH2 + H2O + const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[9] + g_RT[11])) * (sc[5] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[11] -= qdot; + } + + { + // reaction 72: CH3 + OH <=> CH2* + H2O + const amrex::Real k_f = 25010000; + const amrex::Real qf = k_f * (sc[2] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[10] + g_RT[11])) * (sc[5] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[10] += qdot; + wdot[11] -= qdot; + } + + { + // reaction 73: CH3 + O2 <=> CH3O + O + const amrex::Real k_f = 30830000 * exp(-(14492.6399751759) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[11] - g_RT[15])) * (sc[1] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= qdot; + wdot[11] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 74: CH3 + O2 <=> CH2O + OH + const amrex::Real k_f = 36000 * exp(-(4498.75699229419) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[11] - g_RT[14])) * (sc[2] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[7] -= qdot; + wdot[11] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 75: CH3 + HO2 <=> CH4 + O2 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[3] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[11] - g_RT[12])) * (sc[7] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[7] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 76: CH3 + HO2 <=> CH3O + OH + const amrex::Real k_f = 13400000; + const amrex::Real qf = k_f * (sc[3] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[11] - g_RT[15])) * (sc[2] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[11] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 77: CH + CH3 <=> C2H3 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[8] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[11] - g_RT[22])) * (sc[0] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[8] -= qdot; + wdot[11] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 78: CH3 + HCO <=> CH4 + CO + const amrex::Real k_f = 8480000; + const amrex::Real qf = k_f * (sc[11] * sc[13]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] + g_RT[13] - g_RT[18])) * + (sc[12] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 79: CH2O + CH3 <=> CH4 + HCO + const amrex::Real k_f = + 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[14]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[13] + g_RT[14])) * + (sc[12] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[13] += qdot; + wdot[14] -= qdot; + } + + { + // reaction 80: CH2 + CH3 <=> C2H4 + H + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[9] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[11] - g_RT[23])) * (sc[0] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[9] -= qdot; + wdot[11] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 82: 2 CH3 <=> C2H5 + H + const amrex::Real k_f = + 4990000 * exp((0.1) * logT - (5334.09665753003) * invT); + const amrex::Real qf = k_f * ((sc[11] * sc[11])); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + 2.000000 * g_RT[11] - g_RT[24])) * + (sc[0] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[11] -= 2.000000 * qdot; + wdot[24] += qdot; + } + + { + // reaction 83: CH3 + HCCO <=> C2H4 + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[11] * sc[26]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[18] - g_RT[23] + g_RT[26])) * + (sc[18] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[18] += qdot; + wdot[23] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 84: CH3O + H <=> CH2O + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[0] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] + g_RT[15])) * (sc[4] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[14] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 85: CH3O + H <=> CH3 + OH + const amrex::Real k_f = 32000000; + const amrex::Real qf = k_f * (sc[0] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[11] + g_RT[15])) * (sc[2] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[11] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 86: CH3O + H <=> CH2* + H2O + const amrex::Real k_f = 16000000; + const amrex::Real qf = k_f * (sc[0] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[10] + g_RT[15])) * (sc[5] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[5] += qdot; + wdot[10] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 87: CH3O + OH <=> CH2O + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[2] * sc[15]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[14] + g_RT[15])) * (sc[5] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[14] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 88: CH3O + O2 <=> CH2O + HO2 + const amrex::Real k_f = + 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[15]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[14] + g_RT[15])) * (sc[3] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[14] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 89: CH2OH + H <=> CH2O + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[0] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[14] + g_RT[16])) * (sc[4] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 90: CH2OH + H <=> CH3 + OH + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[0] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[11] + g_RT[16])) * (sc[2] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[11] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 91: CH2OH + H <=> CH2* + H2O + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[0] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[5] - g_RT[10] + g_RT[16])) * (sc[5] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[5] += qdot; + wdot[10] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 92: CH2OH + O2 <=> CH2O + HO2 + const amrex::Real k_f = 18000000 * exp(-(452.894999224248) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[16]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[14] + g_RT[16])) * (sc[3] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 93: CH4 + H <=> CH3 + H2 + const amrex::Real k_f = + 660 * exp((1.62) * logT - (5454.86865732316) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[11] + g_RT[12])) * (sc[4] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 94: CH4 + O <=> CH3 + OH + const amrex::Real k_f = + 1020 * exp((1.5) * logT - (4327.66332592059) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[11] + g_RT[12])) * (sc[2] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 95: CH4 + OH <=> CH3 + H2O + const amrex::Real k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[11] + g_RT[12])) * (sc[5] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 96: CH + CH4 <=> C2H4 + H + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[8] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[12] - g_RT[23])) * (sc[0] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[8] -= qdot; + wdot[12] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 97: CH2 + CH4 <=> 2 CH3 + const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[12]); + const amrex::Real qr = k_f * + exp(-(g_RT[9] - 2.000000 * g_RT[11] + g_RT[12])) * + ((sc[11] * sc[11])); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[11] += 2.000000 * qdot; + wdot[12] -= qdot; + } + + { + // reaction 98: CH2* + CH4 <=> 2 CH3 + const amrex::Real k_f = 16000000 * exp(-(-286.83349950869) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[12]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - 2.000000 * g_RT[11] + g_RT[12])) * + ((sc[11] * sc[11])); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[11] += 2.000000 * qdot; + wdot[12] -= qdot; + } + + { + // reaction 99: CH3OH + H <=> CH2OH + H2 + const amrex::Real k_f = 17 * exp((2.1) * logT - (2450.66516246898) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[16] + g_RT[17])) * (sc[4] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 100: CH3OH + H <=> CH3O + H2 + const amrex::Real k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[15] + g_RT[17])) * (sc[4] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[15] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 101: CH3OH + O <=> CH2OH + OH + const amrex::Real k_f = + 0.388 * exp((2.5) * logT - (1559.97166399463) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[16] + g_RT[17])) * (sc[2] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 102: CH3OH + OH <=> CH2OH + H2O + const amrex::Real k_f = 1.44 * exp((2) * logT - (-422.701999275965) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[16] + g_RT[17])) * (sc[5] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 103: CH3OH + OH <=> CH3O + H2O + const amrex::Real k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[15] + g_RT[17])) * (sc[5] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[15] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 104: C2H + O <=> CH + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[1] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[8] - g_RT[18] + g_RT[20])) * (sc[8] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[8] += qdot; + wdot[18] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 105: C2H + OH <=> H + HCCO + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[2] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[20] - g_RT[26])) * (sc[0] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[20] -= qdot; + wdot[26] += qdot; + } + + { + // reaction 106: C2H + O2 <=> CO + HCO + const amrex::Real k_f = 50000000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[20]); + const amrex::Real qr = k_f * + exp(-(g_RT[7] - g_RT[13] - g_RT[18] + g_RT[20])) * + (sc[13] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[13] += qdot; + wdot[18] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 107: C2H + H2 <=> C2H2 + H + const amrex::Real k_f = + 0.49 * exp((2.5) * logT - (281.801332850643) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[20] - g_RT[21])) * (sc[0] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[20] -= qdot; + wdot[21] += qdot; + } + + { + // reaction 108: H + HCCO <=> CH2* + CO + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[0] * sc[26]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[10] - g_RT[18] + g_RT[26])) * + (sc[10] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[10] += qdot; + wdot[18] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 109: HCCO + O <=> 2 CO + H + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[1] * sc[26]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - 2.000000 * g_RT[18] + g_RT[26])) * + (refCinv) * (sc[0] * (sc[18] * sc[18])); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[18] += 2.000000 * qdot; + wdot[26] -= qdot; + } + + { + // reaction 110: HCCO + O2 <=> 2 CO + OH + const amrex::Real k_f = 1600000 * exp(-(429.747032597231) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[26]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[7] - 2.000000 * g_RT[18] + g_RT[26])) * + (refCinv) * (sc[2] * (sc[18] * sc[18])); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[7] -= qdot; + wdot[18] += 2.000000 * qdot; + wdot[26] -= qdot; + } + + { + // reaction 112: C2H2 + O <=> C2H + OH + const amrex::Real k_f = + 46000000000000 * exp((-1.41) * logT - (14568.1224750466) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[21]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[20] + g_RT[21])) * (sc[2] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[20] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 113: C2H2 + O <=> CH2 + CO + const amrex::Real k_f = 4.08 * exp((2) * logT - (956.111665028967) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[21]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[18] + g_RT[21])) * (sc[9] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[18] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 114: C2H2 + O <=> H + HCCO + const amrex::Real k_f = 16.32 * exp((2) * logT - (956.111665028967) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[21]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[21] - g_RT[26])) * (sc[0] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[21] -= qdot; + wdot[26] += qdot; + } + + { + // reaction 115: C2H2 + OH <=> CH2CO + H + const amrex::Real k_f = + 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[21]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[21] - g_RT[27])) * (sc[0] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[21] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 116: C2H2 + OH <=> CH2CO + H + const amrex::Real k_f = + 0.504 * exp((2.3) * logT - (6793.42498836372) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[21]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[21] - g_RT[27])) * (sc[0] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[21] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 117: C2H2 + OH <=> C2H + H2O + const amrex::Real k_f = 33.7 * exp((2) * logT - (7045.03332126608) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[21]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[20] + g_RT[21])) * (sc[5] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[20] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 118: C2H2 + HCO <=> C2H3 + CO + const amrex::Real k_f = 10 * exp((2) * logT - (3019.29999482832) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[21]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[18] + g_RT[21] - g_RT[22])) * + (sc[18] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[18] += qdot; + wdot[21] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 119: C2H2 + CH2 <=> C3H3 + H + const amrex::Real k_f = 12000000 * exp(-(3331.29432762724) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[21]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[21] - g_RT[31])) * (sc[0] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[9] -= qdot; + wdot[21] -= qdot; + wdot[31] += qdot; + } + + { + // reaction 120: C2H2 + CH2* <=> C3H3 + H + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[10] * sc[21]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[10] + g_RT[21] - g_RT[31])) * + (sc[0] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[10] -= qdot; + wdot[21] -= qdot; + wdot[31] += qdot; + } + + { + // reaction 121: C2H + C2H2 <=> C4H2 + H + const amrex::Real k_f = 96000000; + const amrex::Real qf = k_f * (sc[20] * sc[21]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[20] + g_RT[21] - g_RT[40])) * + (sc[0] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[20] -= qdot; + wdot[21] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 122: C2H2 + CH3 <=> H + pC3H4 + const amrex::Real k_f = 2560 * exp((1.1) * logT - (6865.8881882396) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[21]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[11] + g_RT[21] - g_RT[32])) * + (sc[0] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[11] -= qdot; + wdot[21] -= qdot; + wdot[32] += qdot; + } + + { + // reaction 123: C2H2 + CH3 <=> H + aC3H4 + const amrex::Real k_f = + 5140 * exp((0.86) * logT - (11147.758797572) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[21]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[11] + g_RT[21] - g_RT[33])) * + (sc[0] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[11] -= qdot; + wdot[21] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 125: CH2CO + H <=> H2 + HCCO + const amrex::Real k_f = 50000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[26] + g_RT[27])) * (sc[4] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[26] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 126: CH2CO + H <=> CH3 + CO + const amrex::Real k_f = + 1500 * exp((1.43) * logT - (1353.6528310147) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[11] - g_RT[18] + g_RT[27])) * + (sc[11] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[11] += qdot; + wdot[18] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 127: CH2CO + OH <=> H2O + HCCO + const amrex::Real k_f = 7500000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[26] + g_RT[27])) * (sc[5] * sc[26]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[26] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 129: C2H3 + H <=> C2H2 + H2 + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[0] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[21] + g_RT[22])) * (sc[4] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[21] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 130: C2H3 + O <=> CH2CO + H + const amrex::Real k_f = 48000000; + const amrex::Real qf = k_f * (sc[1] * sc[22]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[22] - g_RT[27])) * (sc[0] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[22] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 131: C2H3 + O <=> CH3 + CO + const amrex::Real k_f = 48000000; + const amrex::Real qf = k_f * (sc[1] * sc[22]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[11] - g_RT[18] + g_RT[22])) * + (sc[11] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[11] += qdot; + wdot[18] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 132: C2H3 + OH <=> C2H2 + H2O + const amrex::Real k_f = 30110000; + const amrex::Real qf = k_f * (sc[2] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[21] + g_RT[22])) * (sc[5] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[21] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 133: C2H3 + O2 <=> C2H2 + HO2 + const amrex::Real k_f = + 1.34 * exp((1.61) * logT - (-192.93326966953) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[22]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[21] + g_RT[22])) * (sc[3] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[21] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 134: C2H3 + O2 <=> CH2CHO + O + const amrex::Real k_f = + 300000 * exp((0.29) * logT - (5.53538332385192) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[22]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[7] + g_RT[22] - g_RT[29])) * (sc[1] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[7] -= qdot; + wdot[22] -= qdot; + wdot[29] += qdot; + } + + { + // reaction 135: C2H3 + O2 <=> CH2O + HCO + const amrex::Real k_f = + 46000000000 * exp((-1.39) * logT - (508.248832462767) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[22]); + const amrex::Real qr = k_f * + exp(-(g_RT[7] - g_RT[13] - g_RT[14] + g_RT[22])) * + (sc[13] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[13] += qdot; + wdot[14] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 136: C2H3 + HO2 <=> CH2CHO + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[3] * sc[22]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[22] - g_RT[29])) * (sc[2] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[22] -= qdot; + wdot[29] += qdot; + } + + { + // reaction 137: C2H3 + HCO <=> C2H4 + CO + const amrex::Real k_f = 90330000; + const amrex::Real qf = k_f * (sc[13] * sc[22]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[18] + g_RT[22] - g_RT[23])) * + (sc[18] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[18] += qdot; + wdot[22] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 138: C2H3 + HCO <=> C2H3CHO + const amrex::Real k_f = 18000000; + const amrex::Real qf = k_f * (sc[13] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[13] + g_RT[22] - g_RT[39])) * (refC) * (sc[39]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[22] -= qdot; + wdot[39] += qdot; + } + + { + // reaction 140: C2H3 + CH3 <=> H + aC3H5 + const amrex::Real k_f = + 1.5e+18 * exp((-2.83) * logT - (9368.88788395227) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[22]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[11] + g_RT[22] - g_RT[34])) * + (sc[0] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[11] -= qdot; + wdot[22] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 141: CH2CHO <=> CH3 + CO + const amrex::Real k_f = + 7.8e+41 * exp((-9.147) * logT - (23600.8616262414) * invT); + const amrex::Real qf = k_f * (sc[29]); + const amrex::Real qr = k_f * exp(-(-g_RT[11] - g_RT[18] + g_RT[29])) * + (refCinv) * (sc[11] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[18] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 142: CH2CHO + H <=> CH3CO + H + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[0] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[28] + g_RT[29])) * (sc[0] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[28] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 143: CH2CHO + H <=> CH3 + HCO + const amrex::Real k_f = 90000000; + const amrex::Real qf = k_f * (sc[0] * sc[29]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[11] - g_RT[13] + g_RT[29])) * + (sc[11] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[11] += qdot; + wdot[13] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 144: CH2CHO + H <=> CH2CO + H2 + const amrex::Real k_f = 20000000 * exp(-(2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[27] + g_RT[29])) * (sc[4] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[27] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 145: CH2CHO + OH <=> CH2CO + H2O + const amrex::Real k_f = 10000000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[27] + g_RT[29])) * (sc[5] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[27] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 146: CH2CHO + O2 <=> CH2CO + HO2 + const amrex::Real k_f = 140000; + const amrex::Real qf = k_f * (sc[7] * sc[29]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[27] + g_RT[29])) * (sc[3] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[27] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 147: CH2CHO + O2 <=> CH2O + CO + OH + const amrex::Real k_f = 18000; + const amrex::Real qf = k_f * (sc[7] * sc[29]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[7] - g_RT[14] - g_RT[18] + g_RT[29])) * + (refCinv) * (sc[2] * sc[14] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[7] -= qdot; + wdot[14] += qdot; + wdot[18] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 149: CH3CO + H <=> CH3 + HCO + const amrex::Real k_f = 96000000; + const amrex::Real qf = k_f * (sc[0] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[11] - g_RT[13] + g_RT[28])) * + (sc[11] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[11] += qdot; + wdot[13] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 150: CH3CO + HO2 <=> CH3 + CO2 + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[28]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[19] + g_RT[28])) * + (refCinv) * (sc[2] * sc[11] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[19] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 152: CH3CHO + H <=> CH3CO + H2 + const amrex::Real k_f = + 4100 * exp((1.16) * logT - (1207.71999793133) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[30]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[28] + g_RT[30])) * (sc[4] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[28] += qdot; + wdot[30] -= qdot; + } + + { + // reaction 153: CH3CHO + OH <=> CH3CO + H2O + const amrex::Real k_f = + 23500 * exp((0.73) * logT - (-558.570499043239) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[30]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[28] + g_RT[30])) * (sc[5] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[28] += qdot; + wdot[30] -= qdot; + } + + { + // reaction 154: CH3 + CH3CHO <=> CH3CO + CH4 + const amrex::Real k_f = + 2e-12 * exp((5.6) * logT - (1237.91299787961) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[30]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[28] + g_RT[30])) * + (sc[12] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[28] += qdot; + wdot[30] -= qdot; + } + + { + // reaction 155: CH3CHO + O2 <=> CH3CO + HO2 + const amrex::Real k_f = 30000000 * exp(-(19675.7716329645) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[30]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[28] + g_RT[30])) * (sc[3] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[28] += qdot; + wdot[30] -= qdot; + } + + { + // reaction 158: C2H4 + H <=> C2H3 + H2 + const amrex::Real k_f = + 50.7 * exp((1.9) * logT - (6516.65582217112) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[22] + g_RT[23])) * (sc[4] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 159: C2H4 + O <=> C2H3 + OH + const amrex::Real k_f = + 15.1 * exp((1.9) * logT - (1882.03033010965) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[22] + g_RT[23])) * (sc[2] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 160: C2H4 + O <=> CH3 + HCO + const amrex::Real k_f = + 19.2 * exp((1.83) * logT - (110.707666477038) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[23]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[11] - g_RT[13] + g_RT[23])) * + (sc[11] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[11] += qdot; + wdot[13] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 161: C2H4 + O <=> CH2 + CH2O + const amrex::Real k_f = + 0.384 * exp((1.83) * logT - (110.707666477038) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[9] - g_RT[14] + g_RT[23])) * (sc[9] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 162: C2H4 + OH <=> C2H3 + H2O + const amrex::Real k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[22] + g_RT[23])) * (sc[5] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 163: C2H4 + HCO <=> C2H5 + CO + const amrex::Real k_f = 10 * exp((2) * logT - (4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[23]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[18] + g_RT[23] - g_RT[24])) * + (sc[18] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[18] += qdot; + wdot[23] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 164: C2H4 + CH <=> H + aC3H4 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[8] * sc[23]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[23] - g_RT[33])) * (sc[0] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[8] -= qdot; + wdot[23] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 165: C2H4 + CH <=> H + pC3H4 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[8] * sc[23]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[23] - g_RT[32])) * (sc[0] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[8] -= qdot; + wdot[23] -= qdot; + wdot[32] += qdot; + } + + { + // reaction 166: C2H4 + CH2 <=> H + aC3H5 + const amrex::Real k_f = 20000000 * exp(-(3019.29999482832) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[23]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[23] - g_RT[34])) * (sc[0] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[9] -= qdot; + wdot[23] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 167: C2H4 + CH2* <=> H + aC3H5 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[10] * sc[23]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[10] + g_RT[23] - g_RT[34])) * + (sc[0] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[10] -= qdot; + wdot[23] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 168: C2H4 + CH3 <=> C2H3 + CH4 + const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[23]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[22] + g_RT[23])) * + (sc[12] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 169: C2H4 + CH3 <=> nC3H7 + const amrex::Real k_f = 330000 * exp(-(3874.76832669634) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[11] + g_RT[23] - g_RT[37])) * (refC) * (sc[37]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[23] -= qdot; + wdot[37] += qdot; + } + + { + // reaction 170: C2H3 + C2H4 <=> C4H7 + const amrex::Real k_f = + 7.93e+32 * exp((-8.47) * logT - (7155.74098774311) * invT); + const amrex::Real qf = k_f * (sc[22] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[22] + g_RT[23] - g_RT[48])) * (refC) * (sc[48]); + const amrex::Real qdot = qf - qr; + wdot[22] -= qdot; + wdot[23] -= qdot; + wdot[48] += qdot; + } + + { + // reaction 172: C2H5 + H <=> C2H4 + H2 + const amrex::Real k_f = 2000000; + const amrex::Real qf = k_f * (sc[0] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[23] + g_RT[24])) * (sc[4] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 173: C2H5 + O <=> CH2O + CH3 + const amrex::Real k_f = 16040000; + const amrex::Real qf = k_f * (sc[1] * sc[24]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[11] - g_RT[14] + g_RT[24])) * + (sc[11] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[11] += qdot; + wdot[14] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 174: C2H5 + O <=> CH3CHO + H + const amrex::Real k_f = 80200000; + const amrex::Real qf = k_f * (sc[1] * sc[24]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[24] - g_RT[30])) * (sc[0] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[24] -= qdot; + wdot[30] += qdot; + } + + { + // reaction 175: C2H5 + O2 <=> C2H4 + HO2 + const amrex::Real k_f = 20000; + const amrex::Real qf = k_f * (sc[7] * sc[24]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[23] + g_RT[24])) * (sc[3] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 176: C2H5 + HO2 <=> C2H6 + O2 + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[3] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[24] - g_RT[25])) * (sc[7] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[7] += qdot; + wdot[24] -= qdot; + wdot[25] += qdot; + } + + { + // reaction 177: C2H5 + HO2 <=> C2H4 + H2O2 + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[3] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[23] + g_RT[24])) * (sc[6] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 178: C2H5 + HO2 <=> CH2O + CH3 + OH + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[3] * sc[24]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[14] + g_RT[24])) * + (refCinv) * (sc[2] * sc[11] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[14] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 180: C2H3 + C2H5 <=> CH3 + aC3H5 + const amrex::Real k_f = + 3.9e+26 * exp((-5.22) * logT - (9937.0194996458) * invT); + const amrex::Real qf = k_f * (sc[22] * sc[24]); + const amrex::Real qr = k_f * + exp(-(-g_RT[11] + g_RT[22] + g_RT[24] - g_RT[34])) * + (sc[11] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[22] -= qdot; + wdot[24] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 181: C2H6 + H <=> C2H5 + H2 + const amrex::Real k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[25]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[24] + g_RT[25])) * (sc[4] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[24] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 182: C2H6 + O <=> C2H5 + OH + const amrex::Real k_f = + 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[25]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[24] + g_RT[25])) * (sc[2] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[24] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 183: C2H6 + OH <=> C2H5 + H2O + const amrex::Real k_f = + 3.54 * exp((2.12) * logT - (437.798499250106) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[25]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[24] + g_RT[25])) * (sc[5] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[24] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 184: C2H6 + CH2* <=> C2H5 + CH3 + const amrex::Real k_f = 40000000 * exp(-(-276.769166192596) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[25]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - g_RT[11] - g_RT[24] + g_RT[25])) * + (sc[11] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[24] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 185: C2H6 + CH3 <=> C2H5 + CH4 + const amrex::Real k_f = + 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[25]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[24] + g_RT[25])) * + (sc[12] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[24] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 186: C3H3 + H <=> pC3H4 + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[0] * sc[31]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[31] - g_RT[32])) * (refC) * (sc[32]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[31] -= qdot; + wdot[32] += qdot; + } + + { + // reaction 187: C3H3 + O <=> C2H + CH2O + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[1] * sc[31]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[14] - g_RT[20] + g_RT[31])) * + (sc[14] * sc[20]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[20] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 188: C3H3 + O2 <=> CH2CO + HCO + const amrex::Real k_f = 30000 * exp(-(1443.22539752794) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[31]); + const amrex::Real qr = k_f * + exp(-(g_RT[7] - g_RT[13] - g_RT[27] + g_RT[31])) * + (sc[13] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[13] += qdot; + wdot[27] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 189: C3H3 + HO2 <=> O2 + pC3H4 + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[3] * sc[31]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[31] - g_RT[32])) * (sc[7] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[7] += qdot; + wdot[31] -= qdot; + wdot[32] += qdot; + } + + { + // reaction 190: H + aC3H4 <=> CH3CCH2 + const amrex::Real k_f = + 9.46e+36 * exp((-9.43) * logT - (5630.99449035481) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[33] - g_RT[35])) * (refC) * (sc[35]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[33] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 191: H + aC3H4 <=> aC3H5 + const amrex::Real k_f = + 1.52e+53 * exp((-13.54) * logT - (13561.1859267714) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[33] - g_RT[34])) * (refC) * (sc[34]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[33] -= qdot; + wdot[34] += qdot; + } + + { + // reaction 192: O + aC3H4 <=> C2H4 + CO + const amrex::Real k_f = 20 * exp((1.8) * logT - (503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[33]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[18] - g_RT[23] + g_RT[33])) * + (sc[18] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[18] += qdot; + wdot[23] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 193: OH + aC3H4 <=> C3H3 + H2O + const amrex::Real k_f = 5.3 * exp((2) * logT - (1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[31] + g_RT[33])) * (sc[5] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[31] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 194: pC3H4 <=> aC3H4 + const amrex::Real k_f = + 5.15e+60 * exp((-13.93) * logT - (45851.5929381286) * invT); + const amrex::Real qf = k_f * (sc[32]); + const amrex::Real qr = k_f * exp(-(g_RT[32] - g_RT[33])) * (sc[33]); + const amrex::Real qdot = qf - qr; + wdot[32] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 195: H + pC3H4 <=> H + aC3H4 + const amrex::Real k_f = + 627000000000 * exp((-0.91) * logT - (5071.92077464577) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[32]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[32] - g_RT[33])) * (sc[0] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[32] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 196: H + pC3H4 <=> CH3CCH2 + const amrex::Real k_f = + 1.66e+41 * exp((-10.58) * logT - (6889.03615486661) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[32]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[32] - g_RT[35])) * (refC) * (sc[35]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[32] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 197: O + pC3H4 <=> C2H4 + CO + const amrex::Real k_f = 10000000 * exp(-(1132.23749806062) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[32]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[18] - g_RT[23] + g_RT[32])) * + (sc[18] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[18] += qdot; + wdot[23] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 198: OH + pC3H4 <=> C3H3 + H2O + const amrex::Real k_f = 1 * exp((2) * logT - (50.321666580472) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[32]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[31] + g_RT[32])) * (sc[5] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[31] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 200: H + aC3H5 <=> H2 + aC3H4 + const amrex::Real k_f = 18000000; + const amrex::Real qf = k_f * (sc[0] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[33] + g_RT[34])) * (sc[4] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 201: O + aC3H5 <=> C2H3CHO + H + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[1] * sc[34]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[34] - g_RT[39])) * (sc[0] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[34] -= qdot; + wdot[39] += qdot; + } + + { + // reaction 202: OH + aC3H5 <=> C2H3CHO + 2 H + const amrex::Real k_f = + 4.2e+26 * exp((-5.16) * logT - (15159.905274033) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[34]); + const amrex::Real qr = + k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] + g_RT[34] - g_RT[39])) * + (refCinv) * ((sc[0] * sc[0]) * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[2] -= qdot; + wdot[34] -= qdot; + wdot[39] += qdot; + } + + { + // reaction 203: OH + aC3H5 <=> H2O + aC3H4 + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[2] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[33] + g_RT[34])) * (sc[5] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 204: HO2 + aC3H5 <=> C3H6 + O2 + const amrex::Real k_f = 2660000; + const amrex::Real qf = k_f * (sc[3] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[7] + g_RT[34] - g_RT[36])) * (sc[7] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[7] += qdot; + wdot[34] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 205: HO2 + aC3H5 <=> C2H3 + CH2O + OH + const amrex::Real k_f = 6600000; + const amrex::Real qf = k_f * (sc[3] * sc[34]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[22] + g_RT[34])) * + (refCinv) * (sc[2] * sc[14] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[22] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 206: HCO + aC3H5 <=> C3H6 + CO + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[13] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[13] - g_RT[18] + g_RT[34] - g_RT[36])) * + (sc[18] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[13] -= qdot; + wdot[18] += qdot; + wdot[34] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 208: CH3 + aC3H5 <=> CH4 + aC3H4 + const amrex::Real k_f = + 3000000 * exp((-0.32) * logT - (-65.9213832204183) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[33] + g_RT[34])) * + (sc[12] * sc[33]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; + } + + { + // reaction 209: CH3CCH2 + O2 <=> CH2O + CH3CO + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[7] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[7] - g_RT[14] - g_RT[28] + g_RT[35])) * + (sc[14] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[14] += qdot; + wdot[28] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 210: CH3CCH2 + HO2 <=> CH2CO + CH3 + OH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[3] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[27] + g_RT[35])) * + (refCinv) * (sc[2] * sc[11] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[27] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 213: C3H6 + H <=> C2H4 + CH3 + const amrex::Real k_f = + 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[36]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[11] - g_RT[23] + g_RT[36])) * + (sc[11] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[11] += qdot; + wdot[23] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 214: C3H6 + H <=> H2 + aC3H5 + const amrex::Real k_f = + 0.173 * exp((2.5) * logT - (1253.00949785375) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[34] + g_RT[36])) * (sc[4] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[34] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 215: C3H6 + H <=> CH3CCH2 + H2 + const amrex::Real k_f = 0.4 * exp((2.5) * logT - (4926.49115822821) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[35] + g_RT[36])) * (sc[4] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 216: C3H6 + O <=> CH2CO + CH3 + H + const amrex::Real k_f = 80 * exp((1.65) * logT - (164.551849718143) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[36]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[11] - g_RT[27] + g_RT[36])) * + (refCinv) * (sc[0] * sc[11] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[11] += qdot; + wdot[27] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 217: C3H6 + O <=> C2H3CHO + 2 H + const amrex::Real k_f = 40 * exp((1.65) * logT - (164.551849718143) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[36]); + const amrex::Real qr = + k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1] + g_RT[36] - g_RT[39])) * + (refCinv) * ((sc[0] * sc[0]) * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[0] += 2.000000 * qdot; + wdot[1] -= qdot; + wdot[36] -= qdot; + wdot[39] += qdot; + } + + { + // reaction 218: C3H6 + O <=> C2H5 + HCO + const amrex::Real k_f = + 35 * exp((1.65) * logT - (-489.126599162188) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[36]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[13] - g_RT[24] + g_RT[36])) * + (sc[13] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[13] += qdot; + wdot[24] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 219: C3H6 + O <=> OH + aC3H5 + const amrex::Real k_f = + 180000 * exp((0.7) * logT - (2958.91399493175) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[34] + g_RT[36])) * (sc[2] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[34] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 220: C3H6 + O <=> CH3CCH2 + OH + const amrex::Real k_f = + 60000 * exp((0.7) * logT - (3839.54316009001) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[35] + g_RT[36])) * (sc[2] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 221: C3H6 + OH <=> H2O + aC3H5 + const amrex::Real k_f = 3.1 * exp((2) * logT - (-149.958566409806) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[34] + g_RT[36])) * (sc[5] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[34] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 222: C3H6 + OH <=> CH3CCH2 + H2O + const amrex::Real k_f = 1.1 * exp((2) * logT - (729.664165416844) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[35] + g_RT[36])) * (sc[5] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 223: C3H6 + CH3 <=> CH4 + aC3H5 + const amrex::Real k_f = + 2.2e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[36]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[34] + g_RT[36])) * + (sc[12] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[34] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 224: C2H3CHO + O <=> C2H3 + CO + OH + const amrex::Real k_f = 30000000 * exp(-(1781.38699694871) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[18] - g_RT[22] + g_RT[39])) * + (refCinv) * (sc[2] * sc[18] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[18] += qdot; + wdot[22] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 225: C2H3CHO + O <=> CH2CO + CH2O + const amrex::Real k_f = 19 * exp((1.8) * logT - (110.707666477038) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[39]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[14] - g_RT[27] + g_RT[39])) * + (sc[14] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[27] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 226: H + iC3H7 <=> C2H5 + CH3 + const amrex::Real k_f = + 1.4e+22 * exp((-3.94) * logT - (8009.19645294792) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[11] - g_RT[24] + g_RT[38])) * + (sc[11] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[11] += qdot; + wdot[24] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 227: O + iC3H7 <=> CH3 + CH3CHO + const amrex::Real k_f = 96000000; + const amrex::Real qf = k_f * (sc[1] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[11] - g_RT[30] + g_RT[38])) * + (sc[11] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[11] += qdot; + wdot[30] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 228: OH + iC3H7 <=> C3H6 + H2O + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[2] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[36] + g_RT[38])) * (sc[5] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[36] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 229: O2 + iC3H7 <=> C3H6 + HO2 + const amrex::Real k_f = 130000; + const amrex::Real qf = k_f * (sc[7] * sc[38]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[36] + g_RT[38])) * (sc[3] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[36] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 230: HO2 + iC3H7 <=> CH3 + CH3CHO + OH + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[3] * sc[38]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] - g_RT[30] + g_RT[38])) * + (refCinv) * (sc[2] * sc[11] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[30] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 231: CH3 + iC3H7 <=> C3H6 + CH4 + const amrex::Real k_f = 220000000 * exp((-0.68) * logT); + const amrex::Real qf = k_f * (sc[11] * sc[38]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[36] + g_RT[38])) * + (sc[12] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[36] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 232: H + nC3H7 <=> C2H5 + CH3 + const amrex::Real k_f = + 3.7e+18 * exp((-2.92) * logT - (6292.72440588802) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[37]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[11] - g_RT[24] + g_RT[37])) * + (sc[11] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[11] += qdot; + wdot[24] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 233: OH + nC3H7 <=> C3H6 + H2O + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[2] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[36] + g_RT[37])) * (sc[5] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[36] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 234: O2 + nC3H7 <=> C3H6 + HO2 + const amrex::Real k_f = 90000; + const amrex::Real qf = k_f * (sc[7] * sc[37]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[36] + g_RT[37])) * (sc[3] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[36] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 235: HO2 + nC3H7 <=> C2H5 + CH2O + OH + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[3] * sc[37]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[24] + g_RT[37])) * + (refCinv) * (sc[2] * sc[14] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[24] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 236: CH3 + nC3H7 <=> C3H6 + CH4 + const amrex::Real k_f = 11000000; + const amrex::Real qf = k_f * (sc[11] * sc[37]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[36] + g_RT[37])) * + (sc[12] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[36] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 237: C4H2 + H <=> iC4H3 + const amrex::Real k_f = + 1.1e+24 * exp((-4.92) * logT - (5434.73999069097) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] + g_RT[40] - g_RT[41])) * (refC) * (sc[41]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[40] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 238: H + iC4H3 <=> C4H2 + H2 + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[0] * sc[41]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[40] + g_RT[41])) * (sc[4] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[40] += qdot; + wdot[41] -= qdot; + } + + { + // reaction 239: C4H4 + OH <=> H2O + iC4H3 + const amrex::Real k_f = 15.5 * exp((2) * logT - (216.383166296029) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[42]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[41] + g_RT[42])) * (sc[5] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 240: C4H5-2 <=> iC4H5 + const amrex::Real k_f = + 1.5e+67 * exp((-16.89) * logT - (29740.1049490589) * invT); + const amrex::Real qf = k_f * (sc[44]); + const amrex::Real qr = k_f * exp(-(-g_RT[43] + g_RT[44])) * (sc[43]); + const amrex::Real qdot = qf - qr; + wdot[43] += qdot; + wdot[44] -= qdot; + } + + { + // reaction 241: C4H6 + H <=> C2H3 + C2H4 + const amrex::Real k_f = + 1.46e+24 * exp((-4.34) * logT - (10893.1311646748) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[22] - g_RT[23] + g_RT[45])) * + (sc[22] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[22] += qdot; + wdot[23] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 242: C4H6 + OH <=> H2O + iC4H5 + const amrex::Real k_f = 3.1 * exp((2) * logT - (216.383166296029) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[43] + g_RT[45])) * (sc[5] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[43] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 243: C4H612 <=> H + iC4H5 + const amrex::Real k_f = 4.2e+15 * exp(-(46597.863253517) * invT); + const amrex::Real qf = k_f * (sc[46]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[43] + g_RT[46])) * + (refCinv) * (sc[0] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[43] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 244: C4H6-2 <=> C4H5-2 + H + const amrex::Real k_f = 5e+15 * exp(-(43930.814924752) * invT); + const amrex::Real qf = k_f * (sc[47]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[44] + g_RT[47])) * + (refCinv) * (sc[0] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[44] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 245: C4H7 <=> C4H6 + H + const amrex::Real k_f = + 2.48e+53 * exp((-12.3) * logT - (26167.2666218454) * invT); + const amrex::Real qf = k_f * (sc[48]); + const amrex::Real qr = k_f * exp(-(-g_RT[0] - g_RT[45] + g_RT[48])) * + (refCinv) * (sc[0] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[45] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 246: C4H7 + O2 <=> C4H6 + HO2 + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[7] * sc[48]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[45] + g_RT[48])) * (sc[3] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[45] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 247: C4H7 + HO2 <=> CH2O + OH + aC3H5 + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[3] * sc[48]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[34] + g_RT[48])) * + (refCinv) * (sc[2] * sc[14] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[34] += qdot; + wdot[48] -= qdot; + } + + { + // reaction 248: C4H81 + H <=> C2H4 + C2H5 + const amrex::Real k_f = + 1.6e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[23] - g_RT[24] + g_RT[49])) * + (sc[23] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[23] += qdot; + wdot[24] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 249: C4H81 + H <=> C3H6 + CH3 + const amrex::Real k_f = + 3.2e+16 * exp((-2.39) * logT - (5625.96232369677) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[11] - g_RT[36] + g_RT[49])) * + (sc[11] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[11] += qdot; + wdot[36] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 250: C4H81 + H <=> C4H7 + H2 + const amrex::Real k_f = + 0.65 * exp((2.54) * logT - (3399.73179417669) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[49]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[48] + g_RT[49])) * (sc[4] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[48] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 251: C4H81 + O <=> HCO + nC3H7 + const amrex::Real k_f = + 330 * exp((1.45) * logT - (-202.293099653497) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[13] - g_RT[37] + g_RT[49])) * + (sc[13] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[13] += qdot; + wdot[37] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 252: C2H4 + C2H5 <=> pC4H9 + const amrex::Real k_f = 150000 * exp(-(3673.48166037445) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[23] + g_RT[24] - g_RT[50])) * (refC) * (sc[50]); + const amrex::Real qdot = qf - qr; + wdot[23] -= qdot; + wdot[24] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 253: OH + pC4H9 <=> C4H81 + H2O + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[2] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[5] - g_RT[49] + g_RT[50])) * (sc[5] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[49] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 254: O2 + pC4H9 <=> C4H81 + HO2 + const amrex::Real k_f = 270000; + const amrex::Real qf = k_f * (sc[7] * sc[50]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[7] - g_RT[49] + g_RT[50])) * (sc[3] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[49] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 255: HO2 + pC4H9 <=> CH2O + OH + nC3H7 + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[3] * sc[50]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[14] - g_RT[37] + g_RT[50])) * + (refCinv) * (sc[2] * sc[14] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[37] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 256: CH3 + pC4H9 <=> C4H81 + CH4 + const amrex::Real k_f = 11000000; + const amrex::Real qf = k_f * (sc[11] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[49] + g_RT[50])) * + (sc[12] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[49] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 257: NC12H26 => 3 C2H4 + 2 nC3H7 + const amrex::Real k_f = + 5.64e+26 * exp((-2.68) * logT - (44369.1166406679) * invT); + const amrex::Real qf = k_f * (sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[23] += 3.000000 * qdot; + wdot[37] += 2.000000 * qdot; + wdot[51] -= qdot; + } + + { + // reaction 258: NC12H26 => 2 C2H4 + 2 pC4H9 + const amrex::Real k_f = + 5.11e+25 * exp((-2.51) * logT - (44341.9429407145) * invT); + const amrex::Real qf = k_f * (sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[23] += 2.000000 * qdot; + wdot[50] += 2.000000 * qdot; + wdot[51] -= qdot; + } + + { + // reaction 259: H + NC12H26 => 4 C2H4 + H2 + pC4H9 + const amrex::Real k_f = + 1.3 * exp((2.54) * logT - (3399.73179417669) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[23] += 4.000000 * qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 260: H + NC12H26 => 2 C2H4 + C4H81 + H2 + pC4H9 + const amrex::Real k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[23] += 2.000000 * qdot; + wdot[49] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 261: H + NC12H26 => C3H6 + C6H12 + H2 + nC3H7 + const amrex::Real k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[36] += qdot; + wdot[37] += qdot; + wdot[51] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 262: H + NC12H26 => 2 C2H4 + C5H10 + H2 + nC3H7 + const amrex::Real k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[23] += 2.000000 * qdot; + wdot[37] += qdot; + wdot[51] -= qdot; + wdot[54] += qdot; + } + + { + // reaction 263: H + NC12H26 => C2H4 + C6H12 + H2 + pC4H9 + const amrex::Real k_f = 2.6 * exp((2.4) * logT - (2249.8817128129) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[23] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 264: CH3 + NC12H26 => 4 C2H4 + CH4 + pC4H9 + const amrex::Real k_f = + 1.81e-06 * exp((3.65) * logT - (3599.50881050116) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[23] += 4.000000 * qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 265: CH3 + NC12H26 => 2 C2H4 + C4H81 + CH4 + pC4H9 + const amrex::Real k_f = + 3e-06 * exp((3.46) * logT - (2757.62732860986) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[23] += 2.000000 * qdot; + wdot[49] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 266: CH3 + NC12H26 => C3H6 + C6H12 + CH4 + nC3H7 + const amrex::Real k_f = + 3e-06 * exp((3.46) * logT - (2757.62732860986) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[36] += qdot; + wdot[37] += qdot; + wdot[51] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 267: CH3 + NC12H26 => 2 C2H4 + C5H10 + CH4 + nC3H7 + const amrex::Real k_f = + 3e-06 * exp((3.46) * logT - (2757.62732860986) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[23] += 2.000000 * qdot; + wdot[37] += qdot; + wdot[51] -= qdot; + wdot[54] += qdot; + } + + { + // reaction 268: CH3 + NC12H26 => C2H4 + C6H12 + CH4 + pC4H9 + const amrex::Real k_f = + 6e-06 * exp((3.46) * logT - (2757.62732860986) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[23] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 269: NC12H26 + O => 4 C2H4 + OH + pC4H9 + const amrex::Real k_f = + 0.19 * exp((2.68) * logT - (1869.95313013034) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[23] += 4.000000 * qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 270: NC12H26 + O => 2 C2H4 + C4H81 + OH + pC4H9 + const amrex::Real k_f = + 0.0476 * exp((2.71) * logT - (1059.77429818474) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[23] += 2.000000 * qdot; + wdot[49] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 271: NC12H26 + O => C3H6 + C6H12 + OH + nC3H7 + const amrex::Real k_f = + 0.0476 * exp((2.71) * logT - (1059.77429818474) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[36] += qdot; + wdot[37] += qdot; + wdot[51] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 272: NC12H26 + O => 2 C2H4 + C5H10 + OH + nC3H7 + const amrex::Real k_f = + 0.0476 * exp((2.71) * logT - (1059.77429818474) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[23] += 2.000000 * qdot; + wdot[37] += qdot; + wdot[51] -= qdot; + wdot[54] += qdot; + } + + { + // reaction 273: NC12H26 + O => C2H4 + C6H12 + OH + pC4H9 + const amrex::Real k_f = + 0.0952 * exp((2.71) * logT - (1059.77429818474) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[23] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 274: NC12H26 + OH => 4 C2H4 + H2O + pC4H9 + const amrex::Real k_f = + 0.0014 * exp((2.66) * logT - (265.195182879087) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[23] += 4.000000 * qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 275: NC12H26 + OH => 2 C2H4 + C4H81 + H2O + pC4H9 + const amrex::Real k_f = + 0.027 * exp((2.39) * logT - (197.764149661255) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[23] += 2.000000 * qdot; + wdot[49] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 276: NC12H26 + OH => C3H6 + C6H12 + H2O + nC3H7 + const amrex::Real k_f = + 0.027 * exp((2.39) * logT - (197.764149661255) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[36] += qdot; + wdot[37] += qdot; + wdot[51] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 277: NC12H26 + OH => 2 C2H4 + C5H10 + H2O + nC3H7 + const amrex::Real k_f = + 0.027 * exp((2.39) * logT - (197.764149661255) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[23] += 2.000000 * qdot; + wdot[37] += qdot; + wdot[51] -= qdot; + wdot[54] += qdot; + } + + { + // reaction 278: NC12H26 + OH => C2H4 + C6H12 + H2O + pC4H9 + const amrex::Real k_f = + 0.054 * exp((2.39) * logT - (197.764149661255) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[5] += qdot; + wdot[23] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 280: C6H12 + H <=> C2H4 + pC4H9 + const amrex::Real k_f = + 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[52]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[23] - g_RT[50] + g_RT[52])) * + (sc[23] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[23] += qdot; + wdot[50] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 281: C6H12 + H <=> C6H11 + H2 + const amrex::Real k_f = + 0.65 * exp((2.54) * logT - (3399.73179417669) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[52]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[52] - g_RT[53])) * (sc[4] * sc[53]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[52] -= qdot; + wdot[53] += qdot; + } + + { + // reaction 283: C5H10 + H <=> C2H4 + nC3H7 + const amrex::Real k_f = + 8e+15 * exp((-2.39) * logT - (5625.96232369677) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[54]); + const amrex::Real qr = k_f * + exp(-(g_RT[0] - g_RT[23] - g_RT[37] + g_RT[54])) * + (sc[23] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[23] += qdot; + wdot[37] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 284: C5H10 + H <=> C2H4 + H2 + aC3H5 + const amrex::Real k_f = + 0.65 * exp((2.54) * logT - (3399.73179417669) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[54]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[23] - g_RT[34] + g_RT[54])) * + (refCinv) * (sc[4] * sc[23] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[23] += qdot; + wdot[34] += qdot; + wdot[54] -= qdot; + } + + { + // reaction 285: C6H11 + H <=> C2H4 + CH3 + aC3H5 + const amrex::Real k_f = + 2e+15 * exp((-2) * logT - (5535.38332385192) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[53]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[11] - g_RT[23] - g_RT[34] + g_RT[53])) * + (refCinv) * (sc[11] * sc[23] * sc[34]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[11] += qdot; + wdot[23] += qdot; + wdot[34] += qdot; + wdot[53] -= qdot; + } + + { + // reaction 286: C6H11 + HO2 => C2H4 + CH2O + OH + aC3H5 + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[3] * sc[53]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[23] += qdot; + wdot[34] += qdot; + wdot[53] -= qdot; + } + + { + // reaction 287: C6H12 + O <=> C2H4 + HCO + nC3H7 + const amrex::Real k_f = + 330 * exp((1.45) * logT - (-202.293099653497) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[52]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[13] - g_RT[23] - g_RT[37] + g_RT[52])) * + (refCinv) * (sc[13] * sc[23] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[13] += qdot; + wdot[23] += qdot; + wdot[37] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 288: C5H10 + O <=> HCO + pC4H9 + const amrex::Real k_f = + 330 * exp((1.45) * logT - (-202.293099653497) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[54]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[13] - g_RT[50] + g_RT[54])) * + (sc[13] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[13] += qdot; + wdot[50] += qdot; + wdot[54] -= qdot; + } +} + +// compute the production rate for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) +{ + + // convert to SI + for (int id = 0; id < 56; ++id) { + C[id] *= 1.0e6; + } + + // convert to chemkin units + productionRate(wdot, C, T); + + // convert to chemkin units + for (int id = 0; id < 56; ++id) { + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[56]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 56; i++) { + YOW += y[i] * imw(i); + } + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 56; i++) { + c[i] = PWORT * y[i] * imw(i); } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 51: NC12H26 - species[51] = +1.47237711e-01 - 1.88794054e-04 * T + 9.22323804e-08 * T2 - - 1.61440892e-11 * T3; - } else { - // species 51: NC12H26 - species[51] = +5.63550048e-02 - 3.82986400e-05 * T + 8.88074586e-09 * T2 - - 6.84976600e-13 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 56; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 52: C6H12 - species[52] = +6.98655426e-02 - 9.18816044e-05 * T + 4.70902029e-08 * T2 - - 8.85184700e-12 * T3; - // species 54: C5H10 - species[54] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - - 7.18439156e-12 * T3; - } else { - // species 52: C6H12 - species[52] = +2.67377658e-02 - 1.82007355e-05 * T + 4.22459304e-09 * T2 - - 3.26049698e-13 * T3; - // species 54: C5H10 - species[54] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - - 2.73754056e-13 * T3; +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[56]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units + + // Compute conversion, see Eq 10 + for (int id = 0; id < 56; ++id) { + c[id] = x[id] * PORT; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 53: C6H11 - species[53] = +6.76865602e-02 - 8.94097270e-05 * T + 4.56709890e-08 * T2 - - 8.57385508e-12 * T3; - } else { - // species 53: C6H11 - species[53] = +2.48934775e-02 - 1.71998290e-05 * T + 4.03238484e-09 * T2 - - 3.13390266e-13 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 56; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[56]; // temporary storage + + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 56; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); + } + + // call productionRate + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 56; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[56]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 1.008000; // H + XW += x[1] * 15.999000; // O + XW += x[2] * 17.007000; // OH + XW += x[3] * 33.006000; // HO2 + XW += x[4] * 2.016000; // H2 + XW += x[5] * 18.015000; // H2O + XW += x[6] * 34.014000; // H2O2 + XW += x[7] * 31.998000; // O2 + XW += x[8] * 13.019000; // CH + XW += x[9] * 14.027000; // CH2 + XW += x[10] * 14.027000; // CH2* + XW += x[11] * 15.035000; // CH3 + XW += x[12] * 16.043000; // CH4 + XW += x[13] * 29.018000; // HCO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 31.034000; // CH3O + XW += x[16] * 31.034000; // CH2OH + XW += x[17] * 32.042000; // CH3OH + XW += x[18] * 28.010000; // CO + XW += x[19] * 44.009000; // CO2 + XW += x[20] * 25.030000; // C2H + XW += x[21] * 26.038000; // C2H2 + XW += x[22] * 27.046000; // C2H3 + XW += x[23] * 28.054000; // C2H4 + XW += x[24] * 29.062000; // C2H5 + XW += x[25] * 30.070000; // C2H6 + XW += x[26] * 41.029000; // HCCO + XW += x[27] * 42.037000; // CH2CO + XW += x[28] * 43.045000; // CH3CO + XW += x[29] * 43.045000; // CH2CHO + XW += x[30] * 44.053000; // CH3CHO + XW += x[31] * 39.057000; // C3H3 + XW += x[32] * 40.065000; // pC3H4 + XW += x[33] * 40.065000; // aC3H4 + XW += x[34] * 41.073000; // aC3H5 + XW += x[35] * 41.073000; // CH3CCH2 + XW += x[36] * 42.081000; // C3H6 + XW += x[37] * 43.089000; // nC3H7 + XW += x[38] * 43.089000; // iC3H7 + XW += x[39] * 56.064000; // C2H3CHO + XW += x[40] * 50.060000; // C4H2 + XW += x[41] * 51.068000; // iC4H3 + XW += x[42] * 52.076000; // C4H4 + XW += x[43] * 53.084000; // iC4H5 + XW += x[44] * 53.084000; // C4H5-2 + XW += x[45] * 54.092000; // C4H6 + XW += x[46] * 54.092000; // C4H612 + XW += x[47] * 54.092000; // C4H6-2 + XW += x[48] * 55.100000; // C4H7 + XW += x[49] * 56.108000; // C4H81 + XW += x[50] * 57.116000; // pC4H9 + XW += x[51] * 170.340000; // NC12H26 + XW += x[52] * 84.162000; // C6H12 + XW += x[53] * 83.154000; // C6H11 + XW += x[54] * 70.135000; // C5H10 + XW += x[55] * 28.014000; // N2 + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 56; ++id) { + c[id] = x[id] * ROW; + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 56; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // H + kcharge[1] = 0; // O + kcharge[2] = 0; // OH + kcharge[3] = 0; // HO2 + kcharge[4] = 0; // H2 + kcharge[5] = 0; // H2O + kcharge[6] = 0; // H2O2 + kcharge[7] = 0; // O2 + kcharge[8] = 0; // CH + kcharge[9] = 0; // CH2 + kcharge[10] = 0; // CH2* + kcharge[11] = 0; // CH3 + kcharge[12] = 0; // CH4 + kcharge[13] = 0; // HCO + kcharge[14] = 0; // CH2O + kcharge[15] = 0; // CH3O + kcharge[16] = 0; // CH2OH + kcharge[17] = 0; // CH3OH + kcharge[18] = 0; // CO + kcharge[19] = 0; // CO2 + kcharge[20] = 0; // C2H + kcharge[21] = 0; // C2H2 + kcharge[22] = 0; // C2H3 + kcharge[23] = 0; // C2H4 + kcharge[24] = 0; // C2H5 + kcharge[25] = 0; // C2H6 + kcharge[26] = 0; // HCCO + kcharge[27] = 0; // CH2CO + kcharge[28] = 0; // CH3CO + kcharge[29] = 0; // CH2CHO + kcharge[30] = 0; // CH3CHO + kcharge[31] = 0; // C3H3 + kcharge[32] = 0; // pC3H4 + kcharge[33] = 0; // aC3H4 + kcharge[34] = 0; // aC3H5 + kcharge[35] = 0; // CH3CCH2 + kcharge[36] = 0; // C3H6 + kcharge[37] = 0; // nC3H7 + kcharge[38] = 0; // iC3H7 + kcharge[39] = 0; // C2H3CHO + kcharge[40] = 0; // C4H2 + kcharge[41] = 0; // iC4H3 + kcharge[42] = 0; // C4H4 + kcharge[43] = 0; // iC4H5 + kcharge[44] = 0; // C4H5-2 + kcharge[45] = 0; // C4H6 + kcharge[46] = 0; // C4H612 + kcharge[47] = 0; // C4H6-2 + kcharge[48] = 0; // C4H7 + kcharge[49] = 0; // C4H81 + kcharge[50] = 0; // pC4H9 + kcharge[51] = 0; // NC12H26 + kcharge[52] = 0; // C6H12 + kcharge[53] = 0; // C6H11 + kcharge[54] = 0; // C5H10 + kcharge[55] = 0; // N2 +} + +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ + + int kchrg[56]; + CKCHRG(kchrg); + + for (int id = 0; id < 56; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/dodmethair_4sp/mechanism.H b/Support/Mechanism/Models/dodmethair_4sp/mechanism.H index aa104373e..4ea2f80cf 100644 --- a/Support/Mechanism/Models/dodmethair_4sp/mechanism.H +++ b/Support/Mechanism/Models/dodmethair_4sp/mechanism.H @@ -513,6 +513,49 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = +1.47237711e-01 - 1.88794054e-04 * T + 9.22323804e-08 * T2 - + 1.61440892e-11 * T3; + } else { + // species 0: NC12H26 + species[0] = +5.63550048e-02 - 3.82986400e-05 * T + 8.88074586e-09 * T2 - + 6.84976600e-13 * T3; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: CH4 + species[1] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; + // species 2: O2 + species[2] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 3: N2 + species[3] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + } else { + // species 1: CH4 + species[1] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; + // species 2: O2 + species[2] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 3: N2 + species[3] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -1667,49 +1710,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = +1.47237711e-01 - 1.88794054e-04 * T + 9.22323804e-08 * T2 - - 1.61440892e-11 * T3; - } else { - // species 0: NC12H26 - species[0] = +5.63550048e-02 - 3.82986400e-05 * T + 8.88074586e-09 * T2 - - 6.84976600e-13 * T3; - } - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: CH4 - species[1] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 2: O2 - species[2] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 3: N2 - species[3] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 1: CH4 - species[1] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 2: O2 - species[2] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 3: N2 - species[3] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/drm19/mechanism.H b/Support/Mechanism/Models/drm19/mechanism.H index 3f7eb286c..396aaaf7e 100644 --- a/Support/Mechanism/Models/drm19/mechanism.H +++ b/Support/Mechanism/Models/drm19/mechanism.H @@ -1535,6 +1535,145 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 0.00000000e+00 * T4 + 4.36600000e+00; } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: H2 + species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 1: H + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; + // species 2: O + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 3: O2 + species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 4: OH + species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + + 5.45645880e-12 * T3; + // species 5: H2O + species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 6: HO2 + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 7: CH2 + species[7] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; + // species 8: CH2(S) + species[8] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; + // species 9: CH3 + species[9] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; + // species 10: CH4 + species[10] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; + // species 11: CO + species[11] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 12: CO2 + species[12] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + // species 13: HCO + species[13] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; + // species 14: CH2O + species[14] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; + // species 15: CH3O + species[15] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + + 8.30244000e-12 * T3; + // species 16: C2H4 + species[16] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; + // species 17: C2H5 + species[17] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; + // species 18: C2H6 + species[18] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; + // species 19: N2 + species[19] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + } else { + // species 0: H2 + species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + // species 1: H + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 2: O + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; + // species 3: O2 + species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 4: OH + species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + + 4.69649504e-14 * T3; + // species 5: H2O + species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 6: HO2 + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 7: CH2 + species[7] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; + // species 8: CH2(S) + species[8] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; + // species 9: CH3 + species[9] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; + // species 10: CH4 + species[10] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; + // species 11: CO + species[11] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 12: CO2 + species[12] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + // species 13: HCO + species[13] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; + // species 14: CH2O + species[14] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; + // species 15: CH3O + species[15] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - + 8.45046400e-14 * T3; + // species 16: C2H4 + species[16] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; + // species 17: C2H5 + species[17] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; + // species 18: C2H6 + species[18] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; + // species 19: N2 + species[19] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + } + + // species with no change at a midpoint T + // species 20: AR + species[20] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -5740,145 +5879,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: H2 - species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 3: O2 - species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 4: OH - species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + - 5.45645880e-12 * T3; - // species 5: H2O - species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 7: CH2 - species[7] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; - // species 8: CH2(S) - species[8] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; - // species 9: CH3 - species[9] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; - // species 10: CH4 - species[10] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 11: CO - species[11] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 12: CO2 - species[12] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 13: HCO - species[13] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; - // species 14: CH2O - species[14] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 15: CH3O - species[15] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + - 8.30244000e-12 * T3; - // species 16: C2H4 - species[16] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; - // species 17: C2H5 - species[17] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; - // species 18: C2H6 - species[18] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; - // species 19: N2 - species[19] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 0: H2 - species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 3: O2 - species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 4: OH - species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + - 4.69649504e-14 * T3; - // species 5: H2O - species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 7: CH2 - species[7] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; - // species 8: CH2(S) - species[8] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; - // species 9: CH3 - species[9] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; - // species 10: CH4 - species[10] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 11: CO - species[11] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 12: CO2 - species[12] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 13: HCO - species[13] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; - // species 14: CH2O - species[14] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 15: CH3O - species[15] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - - 8.45046400e-14 * T3; - // species 16: C2H4 - species[16] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; - // species 17: C2H5 - species[17] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; - // species 18: C2H6 - species[18] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; - // species 19: N2 - species[19] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - } - - // species with no change at a midpoint T - // species 20: AR - species[20] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/ethylene_af/mechanism.H b/Support/Mechanism/Models/ethylene_af/mechanism.H index 3762f8938..2e4342637 100644 --- a/Support/Mechanism/Models/ethylene_af/mechanism.H +++ b/Support/Mechanism/Models/ethylene_af/mechanism.H @@ -2053,6 +2053,194 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: N2 + species[0] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + // species 1: H + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; + // species 2: H2 + species[2] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 3: O + species[3] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 4: OH + species[4] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; + // species 5: O2 + species[5] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 6: H2O2 + species[6] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; + // species 7: H2O + species[7] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 8: HO2 + species[8] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 9: CO + species[9] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 10: CH3 + species[10] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + + 9.86282960e-12 * T3; + // species 11: CH2O + species[11] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; + // species 12: CO2 + species[12] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + // species 13: CH4 + species[13] = -1.36622009e-02 + 9.82907842e-05 * T - 1.45274030e-07 * T2 + + 6.66413764e-11 * T3; + // species 14: C2H2 + species[14] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; + // species 15: C2H4 + species[15] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; + // species 16: CH2CO + species[16] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - + 8.05830460e-12 * T3; + // species 17: C2H6 + species[17] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; + // species 18: C + species[18] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + + 1.06608578e-12 * T3; + // species 19: CH + species[19] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - + 5.62436268e-12 * T3; + // species 20: HCO + species[20] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; + // species 21: TXCH2 + species[21] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; + // species 22: SXCH2 + species[22] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; + // species 23: C2H3 + species[23] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; + // species 24: C2H5 + species[24] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; + // species 25: HCCO + species[25] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - + 2.02659244e-11 * T3; + // species 26: CH3CHO + species[26] = +2.16984438e-02 - 2.95146530e-05 * T + 2.19130643e-08 * T2 - + 8.36477868e-12 * T3; + // species 27: CH2CHO + species[27] = +2.20228796e-02 - 2.89166888e-05 * T + 9.02338734e-09 * T2 + + 2.43597151e-12 * T3; + // species 28: C2H5O + species[28] = +2.71774434e-02 - 3.31818020e-05 * T + 1.54561260e-08 * T2 - + 2.59398766e-12 * T3; + } else { + // species 0: N2 + species[0] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + // species 1: H + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 2: H2 + species[2] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + // species 3: O + species[3] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; + // species 4: OH + species[4] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; + // species 5: O2 + species[5] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 6: H2O2 + species[6] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; + // species 7: H2O + species[7] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 8: HO2 + species[8] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 9: CO + species[9] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 10: CH3 + species[10] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - + 7.16696640e-14 * T3; + // species 11: CH2O + species[11] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; + // species 12: CO2 + species[12] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + // species 13: CH4 + species[13] = +1.00263099e-02 - 6.63322476e-06 * T + 1.60944941e-09 * T2 - + 1.25878703e-13 * T3; + // species 14: C2H2 + species[14] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; + // species 15: C2H4 + species[15] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; + // species 16: CH2CO + species[16] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - + 3.17935280e-13 * T3; + // species 17: C2H6 + species[17] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; + // species 18: C + species[18] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - + 1.94911157e-14 * T3; + // species 19: CH + species[19] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + + 7.04317532e-14 * T3; + // species 20: HCO + species[20] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; + // species 21: TXCH2 + species[21] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; + // species 22: SXCH2 + species[22] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; + // species 23: C2H3 + species[23] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; + // species 24: C2H5 + species[24] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; + // species 25: HCCO + species[25] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - + 7.76313280e-14 * T3; + // species 26: CH3CHO + species[26] = +1.76802373e-02 - 1.73080548e-05 * T + 6.11041767e-09 * T2 - + 7.50523740e-13 * T3; + // species 27: CH2CHO + species[27] = +1.72400021e-02 - 1.95426424e-05 * T + 7.99667016e-09 * T2 - + 1.12848031e-12 * T3; + // species 28: C2H5O + species[28] = +2.09503959e-02 - 1.87858350e-05 * T + 4.69321881e-09 * T2 + + 0.00000000e+00 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -8953,194 +9141,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: N2 - species[0] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 2: H2 - species[2] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 3: O - species[3] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 4: OH - species[4] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; - // species 5: O2 - species[5] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 6: H2O2 - species[6] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; - // species 7: H2O - species[7] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 8: HO2 - species[8] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 9: CO - species[9] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 10: CH3 - species[10] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + - 9.86282960e-12 * T3; - // species 11: CH2O - species[11] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 12: CO2 - species[12] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 13: CH4 - species[13] = -1.36622009e-02 + 9.82907842e-05 * T - 1.45274030e-07 * T2 + - 6.66413764e-11 * T3; - // species 14: C2H2 - species[14] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; - // species 15: C2H4 - species[15] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; - // species 16: CH2CO - species[16] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - - 8.05830460e-12 * T3; - // species 17: C2H6 - species[17] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; - // species 18: C - species[18] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + - 1.06608578e-12 * T3; - // species 19: CH - species[19] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - - 5.62436268e-12 * T3; - // species 20: HCO - species[20] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; - // species 21: TXCH2 - species[21] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; - // species 22: SXCH2 - species[22] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; - // species 23: C2H3 - species[23] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; - // species 24: C2H5 - species[24] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; - // species 25: HCCO - species[25] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - - 2.02659244e-11 * T3; - // species 26: CH3CHO - species[26] = +2.16984438e-02 - 2.95146530e-05 * T + 2.19130643e-08 * T2 - - 8.36477868e-12 * T3; - // species 27: CH2CHO - species[27] = +2.20228796e-02 - 2.89166888e-05 * T + 9.02338734e-09 * T2 + - 2.43597151e-12 * T3; - // species 28: C2H5O - species[28] = +2.71774434e-02 - 3.31818020e-05 * T + 1.54561260e-08 * T2 - - 2.59398766e-12 * T3; - } else { - // species 0: N2 - species[0] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 2: H2 - species[2] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 3: O - species[3] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 4: OH - species[4] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; - // species 5: O2 - species[5] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 6: H2O2 - species[6] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; - // species 7: H2O - species[7] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 8: HO2 - species[8] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 9: CO - species[9] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 10: CH3 - species[10] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - - 7.16696640e-14 * T3; - // species 11: CH2O - species[11] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 12: CO2 - species[12] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 13: CH4 - species[13] = +1.00263099e-02 - 6.63322476e-06 * T + 1.60944941e-09 * T2 - - 1.25878703e-13 * T3; - // species 14: C2H2 - species[14] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; - // species 15: C2H4 - species[15] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; - // species 16: CH2CO - species[16] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - - 3.17935280e-13 * T3; - // species 17: C2H6 - species[17] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; - // species 18: C - species[18] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - - 1.94911157e-14 * T3; - // species 19: CH - species[19] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + - 7.04317532e-14 * T3; - // species 20: HCO - species[20] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; - // species 21: TXCH2 - species[21] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; - // species 22: SXCH2 - species[22] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; - // species 23: C2H3 - species[23] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; - // species 24: C2H5 - species[24] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; - // species 25: HCCO - species[25] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - - 7.76313280e-14 * T3; - // species 26: CH3CHO - species[26] = +1.76802373e-02 - 1.73080548e-05 * T + 6.11041767e-09 * T2 - - 7.50523740e-13 * T3; - // species 27: CH2CHO - species[27] = +1.72400021e-02 - 1.95426424e-05 * T + 7.99667016e-09 * T2 - - 1.12848031e-12 * T3; - // species 28: C2H5O - species[28] = +2.09503959e-02 - 1.87858350e-05 * T + 4.69321881e-09 * T2 + - 0.00000000e+00 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/grimech12/mechanism.H b/Support/Mechanism/Models/grimech12/mechanism.H index 884c2fb7a..3c5e6851d 100644 --- a/Support/Mechanism/Models/grimech12/mechanism.H +++ b/Support/Mechanism/Models/grimech12/mechanism.H @@ -2228,6 +2228,211 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 0.00000000e+00 * T4 + 4.36600000e+00; } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: H2 + species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 1: H + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; + // species 2: O + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 3: O2 + species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 4: OH + species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + + 5.45645880e-12 * T3; + // species 5: H2O + species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 6: HO2 + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 7: H2O2 + species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; + // species 8: C + species[8] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + + 1.06608578e-12 * T3; + // species 9: CH + species[9] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - + 5.62436268e-12 * T3; + // species 10: CH2 + species[10] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; + // species 11: CH2(S) + species[11] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; + // species 12: CH3 + species[12] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; + // species 13: CH4 + species[13] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; + // species 14: CO + species[14] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 15: CO2 + species[15] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + // species 16: HCO + species[16] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; + // species 17: CH2O + species[17] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; + // species 18: CH2OH + species[18] = +5.59672304e-03 + 1.18654358e-05 * T - 3.13596036e-08 * T2 + + 1.74786911e-11 * T3; + // species 19: CH3O + species[19] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + + 8.30244000e-12 * T3; + // species 20: CH3OH + species[20] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + + 1.04541079e-10 * T3; + // species 21: C2H + species[21] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - + 4.37326044e-11 * T3; + // species 22: C2H2 + species[22] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; + // species 23: C2H3 + species[23] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; + // species 24: C2H4 + species[24] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; + // species 25: C2H5 + species[25] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; + // species 26: C2H6 + species[26] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; + // species 27: HCCO + species[27] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - + 2.02659244e-11 * T3; + // species 28: CH2CO + species[28] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - + 8.05830460e-12 * T3; + // species 29: HCCOH + species[29] = +3.10722010e-02 - 1.01733728e-04 * T + 1.29411393e-07 * T2 - + 5.60583760e-11 * T3; + // species 30: N2 + species[30] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + } else { + // species 0: H2 + species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + // species 1: H + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 2: O + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; + // species 3: O2 + species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 4: OH + species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + + 4.69649504e-14 * T3; + // species 5: H2O + species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 6: HO2 + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 7: H2O2 + species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; + // species 8: C + species[8] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - + 1.94911157e-14 * T3; + // species 9: CH + species[9] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + + 7.04317532e-14 * T3; + // species 10: CH2 + species[10] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; + // species 11: CH2(S) + species[11] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; + // species 12: CH3 + species[12] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; + // species 13: CH4 + species[13] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; + // species 14: CO + species[14] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 15: CO2 + species[15] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + // species 16: HCO + species[16] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; + // species 17: CH2O + species[17] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; + // species 18: CH2OH + species[18] = +8.64576797e-03 - 7.50202240e-06 * T + 2.36170391e-09 * T2 - + 2.59421680e-13 * T3; + // species 19: CH3O + species[19] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - + 8.45046400e-14 * T3; + // species 20: CH3OH + species[20] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - + 4.68240880e-13 * T3; + // species 21: C2H + species[21] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - + 7.08931080e-14 * T3; + // species 22: C2H2 + species[22] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; + // species 23: C2H3 + species[23] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; + // species 24: C2H4 + species[24] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; + // species 25: C2H5 + species[25] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; + // species 26: C2H6 + species[26] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; + // species 27: HCCO + species[27] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - + 7.76313280e-14 * T3; + // species 28: CH2CO + species[28] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - + 3.17935280e-13 * T3; + // species 29: HCCOH + species[29] = +6.79236000e-03 - 5.13171280e-06 * T + 1.34963523e-09 * T2 - + 1.19760404e-13 * T3; + // species 30: N2 + species[30] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + } + + // species with no change at a midpoint T + // species 31: AR + species[31] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -9425,211 +9630,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: H2 - species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 3: O2 - species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 4: OH - species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + - 5.45645880e-12 * T3; - // species 5: H2O - species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 7: H2O2 - species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; - // species 8: C - species[8] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + - 1.06608578e-12 * T3; - // species 9: CH - species[9] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - - 5.62436268e-12 * T3; - // species 10: CH2 - species[10] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; - // species 11: CH2(S) - species[11] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; - // species 12: CH3 - species[12] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; - // species 13: CH4 - species[13] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 14: CO - species[14] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 15: CO2 - species[15] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 16: HCO - species[16] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; - // species 17: CH2O - species[17] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 18: CH2OH - species[18] = +5.59672304e-03 + 1.18654358e-05 * T - 3.13596036e-08 * T2 + - 1.74786911e-11 * T3; - // species 19: CH3O - species[19] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + - 8.30244000e-12 * T3; - // species 20: CH3OH - species[20] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + - 1.04541079e-10 * T3; - // species 21: C2H - species[21] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - - 4.37326044e-11 * T3; - // species 22: C2H2 - species[22] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; - // species 23: C2H3 - species[23] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; - // species 24: C2H4 - species[24] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; - // species 25: C2H5 - species[25] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; - // species 26: C2H6 - species[26] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; - // species 27: HCCO - species[27] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - - 2.02659244e-11 * T3; - // species 28: CH2CO - species[28] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - - 8.05830460e-12 * T3; - // species 29: HCCOH - species[29] = +3.10722010e-02 - 1.01733728e-04 * T + 1.29411393e-07 * T2 - - 5.60583760e-11 * T3; - // species 30: N2 - species[30] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 0: H2 - species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 3: O2 - species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 4: OH - species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + - 4.69649504e-14 * T3; - // species 5: H2O - species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 7: H2O2 - species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; - // species 8: C - species[8] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - - 1.94911157e-14 * T3; - // species 9: CH - species[9] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + - 7.04317532e-14 * T3; - // species 10: CH2 - species[10] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; - // species 11: CH2(S) - species[11] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; - // species 12: CH3 - species[12] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; - // species 13: CH4 - species[13] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 14: CO - species[14] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 15: CO2 - species[15] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 16: HCO - species[16] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; - // species 17: CH2O - species[17] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 18: CH2OH - species[18] = +8.64576797e-03 - 7.50202240e-06 * T + 2.36170391e-09 * T2 - - 2.59421680e-13 * T3; - // species 19: CH3O - species[19] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - - 8.45046400e-14 * T3; - // species 20: CH3OH - species[20] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - - 4.68240880e-13 * T3; - // species 21: C2H - species[21] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - - 7.08931080e-14 * T3; - // species 22: C2H2 - species[22] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; - // species 23: C2H3 - species[23] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; - // species 24: C2H4 - species[24] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; - // species 25: C2H5 - species[25] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; - // species 26: C2H6 - species[26] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; - // species 27: HCCO - species[27] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - - 7.76313280e-14 * T3; - // species 28: CH2CO - species[28] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - - 3.17935280e-13 * T3; - // species 29: HCCOH - species[29] = +6.79236000e-03 - 5.13171280e-06 * T + 1.34963523e-09 * T2 - - 1.19760404e-13 * T3; - // species 30: N2 - species[30] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - } - - // species with no change at a midpoint T - // species 31: AR - species[31] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/grimech30-noArN/mechanism.H b/Support/Mechanism/Models/grimech30-noArN/mechanism.H index 5f4d7ffed..8749da1e1 100644 --- a/Support/Mechanism/Models/grimech30-noArN/mechanism.H +++ b/Support/Mechanism/Models/grimech30-noArN/mechanism.H @@ -2431,6 +2431,230 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: H2 + species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 1: H + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; + // species 2: O + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 3: O2 + species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 4: OH + species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + + 5.45645880e-12 * T3; + // species 5: H2O + species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 6: HO2 + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 7: H2O2 + species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; + // species 8: C + species[8] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + + 1.06608578e-12 * T3; + // species 9: CH + species[9] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - + 5.62436268e-12 * T3; + // species 10: CH2 + species[10] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; + // species 11: CH2(S) + species[11] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; + // species 12: CH3 + species[12] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; + // species 13: CH4 + species[13] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; + // species 14: CO + species[14] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 15: CO2 + species[15] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + // species 16: HCO + species[16] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; + // species 17: CH2O + species[17] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; + // species 18: CH2OH + species[18] = +5.59672304e-03 + 1.18654358e-05 * T - 3.13596036e-08 * T2 + + 1.74786911e-11 * T3; + // species 19: CH3O + species[19] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + + 8.30244000e-12 * T3; + // species 20: CH3OH + species[20] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + + 1.04541079e-10 * T3; + // species 21: C2H + species[21] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - + 4.37326044e-11 * T3; + // species 22: C2H2 + species[22] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; + // species 23: C2H3 + species[23] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; + // species 24: C2H4 + species[24] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; + // species 25: C2H5 + species[25] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; + // species 26: C2H6 + species[26] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; + // species 27: HCCO + species[27] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - + 2.02659244e-11 * T3; + // species 28: CH2CO + species[28] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - + 8.05830460e-12 * T3; + // species 29: HCCOH + species[29] = +3.10722010e-02 - 1.01733728e-04 * T + 1.29411393e-07 * T2 - + 5.60583760e-11 * T3; + // species 30: N2 + species[30] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + // species 31: C3H7 + species[31] = +2.59919800e-02 + 4.76010800e-06 * T - 5.88287070e-08 * T2 + + 3.74929880e-11 * T3; + // species 32: C3H8 + species[32] = +2.64245790e-02 + 1.22119454e-05 * T - 6.59324970e-08 * T2 + + 3.80597012e-11 * T3; + // species 33: CH2CHO + species[33] = +1.07385740e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + + 1.14695400e-11 * T3; + // species 34: CH3CHO + species[34] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + + 8.77244480e-11 * T3; + } else { + // species 0: H2 + species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + // species 1: H + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 2: O + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; + // species 3: O2 + species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 4: OH + species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + + 4.69649504e-14 * T3; + // species 5: H2O + species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 6: HO2 + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 7: H2O2 + species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; + // species 8: C + species[8] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - + 1.94911157e-14 * T3; + // species 9: CH + species[9] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + + 7.04317532e-14 * T3; + // species 10: CH2 + species[10] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; + // species 11: CH2(S) + species[11] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; + // species 12: CH3 + species[12] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; + // species 13: CH4 + species[13] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; + // species 14: CO + species[14] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 15: CO2 + species[15] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + // species 16: HCO + species[16] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; + // species 17: CH2O + species[17] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; + // species 18: CH2OH + species[18] = +8.64576797e-03 - 7.50202240e-06 * T + 2.36170391e-09 * T2 - + 2.59421680e-13 * T3; + // species 19: CH3O + species[19] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - + 8.45046400e-14 * T3; + // species 20: CH3OH + species[20] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - + 4.68240880e-13 * T3; + // species 21: C2H + species[21] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - + 7.08931080e-14 * T3; + // species 22: C2H2 + species[22] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; + // species 23: C2H3 + species[23] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; + // species 24: C2H4 + species[24] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; + // species 25: C2H5 + species[25] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; + // species 26: C2H6 + species[26] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; + // species 27: HCCO + species[27] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - + 7.76313280e-14 * T3; + // species 28: CH2CO + species[28] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - + 3.17935280e-13 * T3; + // species 29: HCCOH + species[29] = +6.79236000e-03 - 5.13171280e-06 * T + 1.34963523e-09 * T2 - + 1.19760404e-13 * T3; + // species 30: N2 + species[30] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + // species 31: C3H7 + species[31] = +1.60442030e-02 - 1.05666440e-05 * T + 2.28895770e-09 * T2 - + 1.57569136e-13 * T3; + // species 32: C3H8 + species[32] = +1.88722390e-02 - 1.25436982e-05 * T + 2.74426947e-09 * T2 - + 1.91352276e-13 * T3; + // species 33: CH2CHO + species[33] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - + 8.70406800e-14 * T3; + // species 34: CH3CHO + species[34] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - + 1.63939452e-13 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -10842,230 +11066,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: H2 - species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 3: O2 - species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 4: OH - species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + - 5.45645880e-12 * T3; - // species 5: H2O - species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 7: H2O2 - species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; - // species 8: C - species[8] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + - 1.06608578e-12 * T3; - // species 9: CH - species[9] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - - 5.62436268e-12 * T3; - // species 10: CH2 - species[10] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; - // species 11: CH2(S) - species[11] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; - // species 12: CH3 - species[12] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; - // species 13: CH4 - species[13] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 14: CO - species[14] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 15: CO2 - species[15] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 16: HCO - species[16] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; - // species 17: CH2O - species[17] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 18: CH2OH - species[18] = +5.59672304e-03 + 1.18654358e-05 * T - 3.13596036e-08 * T2 + - 1.74786911e-11 * T3; - // species 19: CH3O - species[19] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + - 8.30244000e-12 * T3; - // species 20: CH3OH - species[20] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + - 1.04541079e-10 * T3; - // species 21: C2H - species[21] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - - 4.37326044e-11 * T3; - // species 22: C2H2 - species[22] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; - // species 23: C2H3 - species[23] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; - // species 24: C2H4 - species[24] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; - // species 25: C2H5 - species[25] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; - // species 26: C2H6 - species[26] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; - // species 27: HCCO - species[27] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - - 2.02659244e-11 * T3; - // species 28: CH2CO - species[28] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - - 8.05830460e-12 * T3; - // species 29: HCCOH - species[29] = +3.10722010e-02 - 1.01733728e-04 * T + 1.29411393e-07 * T2 - - 5.60583760e-11 * T3; - // species 30: N2 - species[30] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - // species 31: C3H7 - species[31] = +2.59919800e-02 + 4.76010800e-06 * T - 5.88287070e-08 * T2 + - 3.74929880e-11 * T3; - // species 32: C3H8 - species[32] = +2.64245790e-02 + 1.22119454e-05 * T - 6.59324970e-08 * T2 + - 3.80597012e-11 * T3; - // species 33: CH2CHO - species[33] = +1.07385740e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + - 1.14695400e-11 * T3; - // species 34: CH3CHO - species[34] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + - 8.77244480e-11 * T3; - } else { - // species 0: H2 - species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 3: O2 - species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 4: OH - species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + - 4.69649504e-14 * T3; - // species 5: H2O - species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 7: H2O2 - species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; - // species 8: C - species[8] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - - 1.94911157e-14 * T3; - // species 9: CH - species[9] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + - 7.04317532e-14 * T3; - // species 10: CH2 - species[10] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; - // species 11: CH2(S) - species[11] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; - // species 12: CH3 - species[12] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; - // species 13: CH4 - species[13] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 14: CO - species[14] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 15: CO2 - species[15] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 16: HCO - species[16] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; - // species 17: CH2O - species[17] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 18: CH2OH - species[18] = +8.64576797e-03 - 7.50202240e-06 * T + 2.36170391e-09 * T2 - - 2.59421680e-13 * T3; - // species 19: CH3O - species[19] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - - 8.45046400e-14 * T3; - // species 20: CH3OH - species[20] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - - 4.68240880e-13 * T3; - // species 21: C2H - species[21] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - - 7.08931080e-14 * T3; - // species 22: C2H2 - species[22] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; - // species 23: C2H3 - species[23] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; - // species 24: C2H4 - species[24] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; - // species 25: C2H5 - species[25] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; - // species 26: C2H6 - species[26] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; - // species 27: HCCO - species[27] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - - 7.76313280e-14 * T3; - // species 28: CH2CO - species[28] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - - 3.17935280e-13 * T3; - // species 29: HCCOH - species[29] = +6.79236000e-03 - 5.13171280e-06 * T + 1.34963523e-09 * T2 - - 1.19760404e-13 * T3; - // species 30: N2 - species[30] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - // species 31: C3H7 - species[31] = +1.60442030e-02 - 1.05666440e-05 * T + 2.28895770e-09 * T2 - - 1.57569136e-13 * T3; - // species 32: C3H8 - species[32] = +1.88722390e-02 - 1.25436982e-05 * T + 2.74426947e-09 * T2 - - 1.91352276e-13 * T3; - // species 33: CH2CHO - species[33] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - - 8.70406800e-14 * T3; - // species 34: CH3CHO - species[34] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - - 1.63939452e-13 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/grimech30/mechanism.H b/Support/Mechanism/Models/grimech30/mechanism.H index 4b6b321d8..a1bf4b68f 100644 --- a/Support/Mechanism/Models/grimech30/mechanism.H +++ b/Support/Mechanism/Models/grimech30/mechanism.H @@ -3656,29 +3656,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) 0.00000000e+00 * T4 + 4.36600000e+00; } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[53]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 53; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -3686,575 +3667,364 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 - result += y[0] * - (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + - 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * - 0.4960317460317460; + species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; // species 1: H - result += y[1] * - (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + - 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * - 0.9920634920634921; + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; // species 2: O - result += y[2] * - (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * - 0.0625039064941559; + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; // species 3: O2 - result += y[3] * - (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * - 0.0312519532470779; + species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; // species 4: OH - result += y[4] * - (+3.99201543e+00 - 2.40131752e-03 * T + 4.61793841e-06 * T2 - - 3.88113333e-09 * T3 + 1.36411470e-12 * T4) * - 0.0587993179279120; + species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + + 5.45645880e-12 * T3; // species 5: H2O - result += y[5] * - (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * - 0.0555092978073827; + species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; // species 6: HO2 - result += y[6] * - (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * - 0.0302975216627280; + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; // species 7: H2O2 - result += y[7] * - (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * - 0.0293996589639560; + species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; // species 8: C - result += y[8] * - (+2.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - - 7.32234889e-10 * T3 + 2.66521446e-13 * T4) * - 0.0832570144034635; + species[8] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + + 1.06608578e-12 * T3; // species 9: CH - result += y[9] * - (+3.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + - 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * - 0.0768108149627468; + species[9] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - + 5.62436268e-12 * T3; // species 10: CH2 - result += y[10] * - (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * - 0.0712910814857061; + species[10] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + + 6.74966876e-12 * T3; // species 11: CH2(S) - result += y[11] * - (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * - 0.0712910814857061; + species[11] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + + 7.77258948e-12 * T3; // species 12: CH3 - result += y[12] * - (+3.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - - 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * - 0.0665114732291320; + species[12] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; // species 13: CH4 - result += y[13] * - (+5.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - - 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * - 0.0623324814560868; + species[13] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; // species 14: CO - result += y[14] * - (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + - 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * - 0.0357015351660121; + species[14] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; // species 15: CO2 - result += y[15] * - (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + - 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * - 0.0227226249176305; + species[15] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; // species 16: HCO - result += y[16] * - (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * - 0.0344613688055690; + species[16] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + + 1.73507546e-11 * T3; // species 17: CH2O - result += y[17] * - (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * - 0.0333044694598015; + species[17] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; // species 18: CH2OH - result += y[18] * - (+3.86388918e+00 + 5.59672304e-03 * T + 5.93271791e-06 * T2 - - 1.04532012e-08 * T3 + 4.36967278e-12 * T4) * - 0.0322227234645872; + species[18] = +5.59672304e-03 + 1.18654358e-05 * T - 3.13596036e-08 * T2 + + 1.74786911e-11 * T3; // species 19: CH3O - result += y[19] * - (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - - 7.37763600e-09 * T3 + 2.07561000e-12 * T4) * - 0.0322227234645872; + species[19] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + + 8.30244000e-12 * T3; // species 20: CH3OH - result += y[20] * - (+5.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - - 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * - 0.0312090381374446; + species[20] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + + 1.04541079e-10 * T3; // species 21: C2H - result += y[21] * - (+2.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + - 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * - 0.0399520575309628; + species[21] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - + 4.37326044e-11 * T3; // species 22: C2H2 - result += y[22] * - (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + - 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * - 0.0384054074813734; + species[22] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; // species 23: C2H3 - result += y[23] * - (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * - 0.0369740442209569; + species[23] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + + 5.88603492e-11 * T3; // species 24: C2H4 - result += y[24] * - (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * - 0.0356455407428531; + species[24] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; // species 25: C2H5 - result += y[25] * - (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * - 0.0344091941366733; + species[25] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + + 9.22036016e-11 * T3; // species 26: C2H6 - result += y[26] * - (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * - 0.0332557366145660; + species[26] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; // species 27: HCCO - result += y[27] * - (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + - 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * - 0.0243730044602598; + species[27] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - + 2.02659244e-11 * T3; // species 28: CH2CO - result += y[28] * - (+2.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + - 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * - 0.0237885672145967; + species[28] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - + 8.05830460e-12 * T3; // species 29: HCCOH - result += y[29] * - (+1.24237330e+00 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + - 4.31371310e-08 * T3 - 1.40145940e-11 * T4) * - 0.0237885672145967; + species[29] = +3.10722010e-02 - 1.01733728e-04 * T + 1.29411393e-07 * T2 - + 5.60583760e-11 * T3; // species 30: N - result += y[30] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0713928749910759; + species[30] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species 31: NH - result += y[31] * - (+3.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + - 2.48164420e-09 * T3 - 1.03569670e-12 * T4) * - 0.0666000666000666; + species[31] = +3.11791980e-04 - 2.97809680e-06 * T + 7.44493260e-09 * T2 - + 4.14278680e-12 * T3; // species 32: NH2 - result += y[32] * - (+4.20400290e+00 - 2.10613850e-03 * T + 7.10683480e-06 * T2 - - 5.61151970e-09 * T3 + 1.64407170e-12 * T4) * - 0.0624102852150034; + species[32] = -2.10613850e-03 + 1.42136696e-05 * T - 1.68345591e-08 * T2 + + 6.57628680e-12 * T3; // species 33: NH3 - result += y[33] * - (+4.28602740e+00 - 4.66052300e-03 * T + 2.17185130e-05 * T2 - - 2.28088870e-08 * T3 + 8.26380460e-12 * T4) * - 0.0587164582232400; + species[33] = -4.66052300e-03 + 4.34370260e-05 * T - 6.84266610e-08 * T2 + + 3.30552184e-11 * T3; // species 34: NNH - result += y[34] * - (+4.34469270e+00 - 4.84970720e-03 * T + 2.00594590e-05 * T2 - - 2.17264640e-08 * T3 + 7.94695390e-12 * T4) * - 0.0344566191165323; + species[34] = -4.84970720e-03 + 4.01189180e-05 * T - 6.51793920e-08 * T2 + + 3.17878156e-11 * T3; // species 35: NO - result += y[35] * - (+4.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - - 9.33613540e-09 * T3 + 2.80357700e-12 * T4) * - 0.0333266679997334; + species[35] = -4.63897600e-03 + 2.20820440e-05 * T - 2.80084062e-08 * T2 + + 1.12143080e-11 * T3; // species 36: NO2 - result += y[36] * - (+3.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - - 2.04754260e-08 * T3 + 7.83505640e-12 * T4) * - 0.0217367677426367; + species[36] = -1.58542900e-03 + 3.33156240e-05 * T - 6.14262780e-08 * T2 + + 3.13402256e-11 * T3; // species 37: N2O - result += y[37] * - (+2.25715020e+00 + 1.13047280e-02 * T - 1.36713190e-05 * T2 + - 9.68198060e-09 * T3 - 2.93071820e-12 * T4) * - 0.0227205598345943; + species[37] = +1.13047280e-02 - 2.73426380e-05 * T + 2.90459418e-08 * T2 - + 1.17228728e-11 * T3; // species 38: HNO - result += y[38] * - (+4.53349160e+00 - 5.66961710e-03 * T + 1.84732070e-05 * T2 - - 1.71370940e-08 * T3 + 5.54545730e-12 * T4) * - 0.0322435029341588; - // species 39: CN - result += y[39] * - (+3.61293510e+00 - 9.55513270e-04 * T + 2.14429770e-06 * T2 - - 3.15163230e-10 * T3 - 4.64303560e-13 * T4) * - 0.0384349296640787; + species[38] = -5.66961710e-03 + 3.69464140e-05 * T - 5.14112820e-08 * T2 + + 2.21818292e-11 * T3; + // species 39: CN + species[39] = -9.55513270e-04 + 4.28859540e-06 * T - 9.45489690e-10 * T2 - + 1.85721424e-12 * T3; // species 40: HCN - result += y[40] * - (+2.25898860e+00 + 1.00511700e-02 * T - 1.33517630e-05 * T2 + - 1.00923490e-08 * T3 - 3.00890280e-12 * T4) * - 0.0370014060534300; + species[40] = +1.00511700e-02 - 2.67035260e-05 * T + 3.02770470e-08 * T2 - + 1.20356112e-11 * T3; // species 41: H2CN - result += y[41] * - (+2.85166100e+00 + 5.69523310e-03 * T + 1.07114000e-06 * T2 - - 1.62261200e-09 * T3 - 2.35110810e-13 * T4) * - 0.0356709709638296; + species[41] = +5.69523310e-03 + 2.14228000e-06 * T - 4.86783600e-09 * T2 - + 9.40443240e-13 * T3; // species 42: HCNN - result += y[42] * - (+2.52431940e+00 + 1.59606190e-02 * T - 1.88163540e-05 * T2 + - 1.21255400e-08 * T3 - 3.23573780e-12 * T4) * - 0.0243706285185095; + species[42] = +1.59606190e-02 - 3.76327080e-05 * T + 3.63766200e-08 * T2 - + 1.29429512e-11 * T3; // species 46: NCO - result += y[46] * - (+2.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + - 4.80169640e-09 * T3 - 1.33135950e-12 * T4) * - 0.0237998905205036; + species[46] = +8.80516880e-03 - 1.67732268e-05 * T + 1.44050892e-08 * T2 - + 5.32543800e-12 * T3; // species 47: N2 - result += y[47] * - (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * - 0.0356964374955379; + species[47] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; // species 49: C3H7 - result += y[49] * - (+1.05155180e+00 + 2.59919800e-02 * T + 2.38005400e-06 * T2 - - 1.96095690e-08 * T3 + 9.37324700e-12 * T4) * - 0.0232077792476038; + species[49] = +2.59919800e-02 + 4.76010800e-06 * T - 5.88287070e-08 * T2 + + 3.74929880e-11 * T3; // species 50: C3H8 - result += y[50] * - (+9.33553810e-01 + 2.64245790e-02 * T + 6.10597270e-06 * T2 - - 2.19774990e-08 * T3 + 9.51492530e-12 * T4) * - 0.0226772796335352; + species[50] = +2.64245790e-02 + 1.22119454e-05 * T - 6.59324970e-08 * T2 + + 3.80597012e-11 * T3; // species 51: CH2CHO - result += y[51] * - (+3.40906200e+00 + 1.07385740e-02 * T + 1.89149200e-06 * T2 - - 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * - 0.0232315019165989; + species[51] = +1.07385740e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + + 1.14695400e-11 * T3; // species 52: CH3CHO - result += y[52] * - (+4.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - - 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * - 0.0226999296302181; + species[52] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + + 8.77244480e-11 * T3; } else { // species 0: H2 - result += y[0] * - (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * - 0.4960317460317460; + species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; // species 1: H - result += y[1] * - (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * - 0.9920634920634921; + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; // species 2: O - result += y[2] * - (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * - 0.0625039064941559; + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; // species 3: O2 - result += y[3] * - (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + - 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * - 0.0312519532470779; + species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; // species 4: OH - result += y[4] * - (+3.09288767e+00 + 5.48429716e-04 * T + 1.26505228e-07 * T2 - - 8.79461556e-11 * T3 + 1.17412376e-14 * T4) * - 0.0587993179279120; + species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + + 4.69649504e-14 * T3; // species 5: H2O - result += y[5] * - (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * - 0.0555092978073827; + species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; // species 6: HO2 - result += y[6] * - (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + - 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * - 0.0302975216627280; + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; // species 7: H2O2 - result += y[7] * - (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + - 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * - 0.0293996589639560; + species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; // species 8: C - result += y[8] * - (+2.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + - 3.74291029e-11 * T3 - 4.87277893e-15 * T4) * - 0.0832570144034635; + species[8] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - + 1.94911157e-14 * T3; // species 9: CH - result += y[9] * - (+2.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - - 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * - 0.0768108149627468; + species[9] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + + 7.04317532e-14 * T3; // species 10: CH2 - result += y[10] * - (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + - 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * - 0.0712910814857061; + species[10] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - + 7.50910268e-14 * T3; // species 11: CH2(S) - result += y[11] * - (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + - 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * - 0.0712910814857061; + species[11] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - + 1.35886546e-13 * T3; // species 12: CH3 - result += y[12] * - (+2.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + - 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * - 0.0665114732291320; + species[12] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; // species 13: CH4 - result += y[13] * - (+7.48514950e-02 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + - 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * - 0.0623324814560868; + species[13] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; // species 14: CO - result += y[14] * - (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + - 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * - 0.0357015351660121; + species[14] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; // species 15: CO2 - result += y[15] * - (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + - 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * - 0.0227226249176305; + species[15] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; // species 16: HCO - result += y[16] * - (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + - 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * - 0.0344613688055690; + species[16] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - + 2.13403484e-13 * T3; // species 17: CH2O - result += y[17] * - (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + - 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * - 0.0333044694598015; + species[17] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; // species 18: CH2OH - result += y[18] * - (+3.69266569e+00 + 8.64576797e-03 * T - 3.75101120e-06 * T2 + - 7.87234636e-10 * T3 - 6.48554201e-14 * T4) * - 0.0322227234645872; + species[18] = +8.64576797e-03 - 7.50202240e-06 * T + 2.36170391e-09 * T2 - + 2.59421680e-13 * T3; // species 19: CH3O - result += y[19] * - (+3.77079900e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + - 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * - 0.0322227234645872; + species[19] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - + 8.45046400e-14 * T3; // species 20: CH3OH - result += y[20] * - (+1.78970791e+00 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + - 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * - 0.0312090381374446; + species[20] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - + 4.68240880e-13 * T3; // species 21: C2H - result += y[21] * - (+3.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + - 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * - 0.0399520575309628; + species[21] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - + 7.08931080e-14 * T3; // species 22: C2H2 - result += y[22] * - (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + - 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * - 0.0384054074813734; + species[22] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; // species 23: C2H3 - result += y[23] * - (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + - 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * - 0.0369740442209569; + species[23] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - + 3.45042816e-13 * T3; // species 24: C2H4 - result += y[24] * - (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + - 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * - 0.0356455407428531; + species[24] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; // species 25: C2H5 - result += y[25] * - (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + - 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * - 0.0344091941366733; + species[25] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - + 5.98566304e-13 * T3; // species 26: C2H6 - result += y[26] * - (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + - 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * - 0.0332557366145660; + species[26] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; // species 27: HCCO - result += y[27] * - (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + - 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * - 0.0243730044602598; + species[27] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - + 7.76313280e-14 * T3; // species 28: CH2CO - result += y[28] * - (+4.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + - 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * - 0.0237885672145967; + species[28] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - + 3.17935280e-13 * T3; // species 29: HCCOH - result += y[29] * - (+5.92382910e+00 + 6.79236000e-03 * T - 2.56585640e-06 * T2 + - 4.49878410e-10 * T3 - 2.99401010e-14 * T4) * - 0.0237885672145967; + species[29] = +6.79236000e-03 - 5.13171280e-06 * T + 1.34963523e-09 * T2 - + 1.19760404e-13 * T3; // species 30: N - result += y[30] * - (+2.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + - 3.02262450e-11 * T3 - 2.03609820e-15 * T4) * - 0.0713928749910759; + species[30] = +1.74890650e-04 - 2.38047380e-07 * T + 9.06787350e-11 * T2 - + 8.14439280e-15 * T3; // species 31: NH - result += y[31] * - (+2.78369280e+00 + 1.32984300e-03 * T - 4.24780470e-07 * T2 + - 7.83485010e-11 * T3 - 5.50444700e-15 * T4) * - 0.0666000666000666; + species[31] = +1.32984300e-03 - 8.49560940e-07 * T + 2.35045503e-10 * T2 - + 2.20177880e-14 * T3; // species 32: NH2 - result += y[32] * - (+2.83474210e+00 + 3.20730820e-03 * T - 9.33908040e-07 * T2 + - 1.37029530e-10 * T3 - 7.92061440e-15 * T4) * - 0.0624102852150034; + species[32] = +3.20730820e-03 - 1.86781608e-06 * T + 4.11088590e-10 * T2 - + 3.16824576e-14 * T3; // species 33: NH3 - result += y[33] * - (+2.63445210e+00 + 5.66625600e-03 * T - 1.72786760e-06 * T2 + - 2.38671610e-10 * T3 - 1.25787860e-14 * T4) * - 0.0587164582232400; + species[33] = +5.66625600e-03 - 3.45573520e-06 * T + 7.16014830e-10 * T2 - + 5.03151440e-14 * T3; // species 34: NNH - result += y[34] * - (+3.76675440e+00 + 2.89150820e-03 * T - 1.04166200e-06 * T2 + - 1.68425940e-10 * T3 - 1.00918960e-14 * T4) * - 0.0344566191165323; + species[34] = +2.89150820e-03 - 2.08332400e-06 * T + 5.05277820e-10 * T2 - + 4.03675840e-14 * T3; // species 35: NO - result += y[35] * - (+3.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + - 6.94576690e-11 * T3 - 4.03360990e-15 * T4) * - 0.0333266679997334; + species[35] = +1.19110430e-03 - 8.58340960e-07 * T + 2.08373007e-10 * T2 - + 1.61344396e-14 * T3; // species 36: NO2 - result += y[36] * - (+4.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + - 1.57475100e-10 * T3 - 1.05108950e-14 * T4) * - 0.0217367677426367; + species[36] = +2.17239560e-03 - 1.65613812e-06 * T + 4.72425300e-10 * T2 - + 4.20435800e-14 * T3; // species 37: N2O - result += y[37] * - (+4.82307290e+00 + 2.62702510e-03 * T - 9.58508740e-07 * T2 + - 1.60007120e-10 * T3 - 9.77523030e-15 * T4) * - 0.0227205598345943; + species[37] = +2.62702510e-03 - 1.91701748e-06 * T + 4.80021360e-10 * T2 - + 3.91009212e-14 * T3; // species 38: HNO - result += y[38] * - (+2.97925090e+00 + 3.49440590e-03 * T - 7.85497780e-07 * T2 + - 5.74795940e-11 * T3 - 1.93359160e-16 * T4) * - 0.0322435029341588; + species[38] = +3.49440590e-03 - 1.57099556e-06 * T + 1.72438782e-10 * T2 - + 7.73436640e-16 * T3; // species 39: CN - result += y[39] * - (+3.74598050e+00 + 4.34507750e-05 * T + 2.97059840e-07 * T2 - - 6.86518060e-11 * T3 + 4.41341730e-15 * T4) * - 0.0384349296640787; + species[39] = +4.34507750e-05 + 5.94119680e-07 * T - 2.05955418e-10 * T2 + + 1.76536692e-14 * T3; // species 40: HCN - result += y[40] * - (+3.80223920e+00 + 3.14642280e-03 * T - 1.06321850e-06 * T2 + - 1.66197570e-10 * T3 - 9.79975700e-15 * T4) * - 0.0370014060534300; + species[40] = +3.14642280e-03 - 2.12643700e-06 * T + 4.98592710e-10 * T2 - + 3.91990280e-14 * T3; // species 41: H2CN - result += y[41] * - (+5.20970300e+00 + 2.96929110e-03 * T - 2.85558910e-07 * T2 - - 1.63555000e-10 * T3 + 3.04325890e-14 * T4) * - 0.0356709709638296; + species[41] = +2.96929110e-03 - 5.71117820e-07 * T - 4.90665000e-10 * T2 + + 1.21730356e-13 * T3; // species 42: HCNN - result += y[42] * - (+5.89463620e+00 + 3.98959590e-03 * T - 1.59823800e-06 * T2 + - 2.92493950e-10 * T3 - 2.00946860e-14 * T4) * - 0.0243706285185095; + species[42] = +3.98959590e-03 - 3.19647600e-06 * T + 8.77481850e-10 * T2 - + 8.03787440e-14 * T3; // species 46: NCO - result += y[46] * - (+5.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + - 1.47890980e-10 * T3 - 9.09779960e-15 * T4) * - 0.0237998905205036; + species[46] = +2.30517610e-03 - 1.76066306e-06 * T + 4.43672940e-10 * T2 - + 3.63911984e-14 * T3; // species 47: N2 - result += y[47] * - (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + - 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[47] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; // species 49: C3H7 - result += y[49] * - (+7.70269870e+00 + 1.60442030e-02 * T - 5.28332200e-06 * T2 + - 7.62985900e-10 * T3 - 3.93922840e-14 * T4) * - 0.0232077792476038; + species[49] = +1.60442030e-02 - 1.05666440e-05 * T + 2.28895770e-09 * T2 - + 1.57569136e-13 * T3; // species 50: C3H8 - result += y[50] * - (+7.53413680e+00 + 1.88722390e-02 * T - 6.27184910e-06 * T2 + - 9.14756490e-10 * T3 - 4.78380690e-14 * T4) * - 0.0226772796335352; + species[50] = +1.88722390e-02 - 1.25436982e-05 * T + 2.74426947e-09 * T2 - + 1.91352276e-13 * T3; // species 51: CH2CHO - result += y[51] * - (+5.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + - 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * - 0.0232315019165989; + species[51] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - + 8.70406800e-14 * T3; // species 52: CH3CHO - result += y[52] * - (+5.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + - 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * - 0.0226999296302181; + species[52] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - + 1.63939452e-13 * T3; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 43: HCNO - result += y[43] * - (+2.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + - 4.41432836e-09 * T3 - 7.57521466e-13 * T4) * - 0.0232423009877978; + species[43] = +1.27505342e-02 - 2.09588472e-05 * T + 1.32429851e-08 * T2 - + 3.03008586e-12 * T3; } else { // species 43: HCNO - result += y[43] * - (+6.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + - 1.71666528e-10 * T3 - 1.01439391e-14 * T4) * - 0.0232423009877978; + species[43] = +3.02778626e-03 - 2.15408692e-06 * T + 5.14999584e-10 * T2 - + 4.05757564e-14 * T3; } // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN - result += y[44] * - (+3.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + - 5.17195767e-10 * T3 + 1.19360788e-14 * T4) * - 0.0232423009877978; + species[44] = +6.88667922e-03 - 6.42975728e-06 * T + 1.55158730e-09 * T2 + + 4.77443152e-14 * T3; } else { // species 44: HOCN - result += y[44] * - (+5.89784885e+00 + 3.16789393e-03 * T - 1.11801064e-06 * T2 + - 1.77243144e-10 * T3 - 1.04339177e-14 * T4) * - 0.0232423009877978; + species[44] = +3.16789393e-03 - 2.23602128e-06 * T + 5.31729432e-10 * T2 - + 4.17356708e-14 * T3; } // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO - result += y[45] * - (+3.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - - 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * - 0.0232423009877978; + species[45] = +7.30282357e-03 - 4.56100006e-06 * T - 1.98381389e-09 * T2 + + 1.44894301e-12 * T3; } else { // species 45: HNCO - result += y[45] * - (+6.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + - 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * - 0.0232423009877978; + species[45] = +3.17864004e-03 - 2.18757510e-06 * T + 5.12205489e-10 * T2 - + 3.98008782e-14 * T3; } // species with no change at a midpoint T // species 48: AR - result += y[48] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.0250312891113892; - - cpbs = result * 8.31446261815324e+07; + species[48] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[53]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[53]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 53; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -4263,493 +4033,493 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 0: H2 result += y[0] * - (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + (+2.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * 0.4960317460317460; // species 1: H result += y[1] * - (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + (+2.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * 0.9920634920634921; // species 2: O result += y[2] * - (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + (+3.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * 0.0625039064941559; // species 3: O2 result += y[3] * - (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + (+3.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * 0.0312519532470779; // species 4: OH result += y[4] * - (+2.99201543e+00 - 2.40131752e-03 * T + 4.61793841e-06 * T2 - + (+3.99201543e+00 - 2.40131752e-03 * T + 4.61793841e-06 * T2 - 3.88113333e-09 * T3 + 1.36411470e-12 * T4) * 0.0587993179279120; // species 5: H2O result += y[5] * - (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + (+4.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * 0.0555092978073827; // species 6: HO2 result += y[6] * - (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * 0.0302975216627280; // species 7: H2O2 result += y[7] * - (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + (+4.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * 0.0293996589639560; // species 8: C result += y[8] * - (+1.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - + (+2.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - 7.32234889e-10 * T3 + 2.66521446e-13 * T4) * 0.0832570144034635; // species 9: CH result += y[9] * - (+2.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + + (+3.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * 0.0768108149627468; // species 10: CH2 result += y[10] * - (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + (+3.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * 0.0712910814857061; // species 11: CH2(S) result += y[11] * - (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + (+4.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * 0.0712910814857061; // species 12: CH3 result += y[12] * - (+2.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - + (+3.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * 0.0665114732291320; // species 13: CH4 result += y[13] * - (+4.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - + (+5.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * 0.0623324814560868; // species 14: CO result += y[14] * - (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + (+3.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * 0.0357015351660121; // species 15: CO2 result += y[15] * - (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + (+2.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * 0.0227226249176305; // species 16: HCO result += y[16] * - (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + (+4.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * 0.0344613688055690; // species 17: CH2O result += y[17] * - (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + (+4.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * 0.0333044694598015; // species 18: CH2OH result += y[18] * - (+2.86388918e+00 + 5.59672304e-03 * T + 5.93271791e-06 * T2 - + (+3.86388918e+00 + 5.59672304e-03 * T + 5.93271791e-06 * T2 - 1.04532012e-08 * T3 + 4.36967278e-12 * T4) * 0.0322227234645872; // species 19: CH3O result += y[19] * - (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - 7.37763600e-09 * T3 + 2.07561000e-12 * T4) * 0.0322227234645872; // species 20: CH3OH result += y[20] * - (+4.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - + (+5.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * 0.0312090381374446; // species 21: C2H result += y[21] * - (+1.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + + (+2.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * 0.0399520575309628; // species 22: C2H2 result += y[22] * - (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + (+8.08681094e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * 0.0384054074813734; // species 23: C2H3 result += y[23] * - (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + (+3.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * 0.0369740442209569; // species 24: C2H4 result += y[24] * - (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + (+3.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * 0.0356455407428531; // species 25: C2H5 result += y[25] * - (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + (+4.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * 0.0344091941366733; // species 26: C2H6 result += y[26] * - (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + (+4.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * 0.0332557366145660; // species 27: HCCO result += y[27] * - (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + (+2.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * 0.0243730044602598; // species 28: CH2CO result += y[28] * - (+1.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + + (+2.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * 0.0237885672145967; // species 29: HCCOH result += y[29] * - (+2.42373300e-01 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + + (+1.24237330e+00 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + 4.31371310e-08 * T3 - 1.40145940e-11 * T4) * 0.0237885672145967; // species 30: N result += y[30] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.0713928749910759; // species 31: NH result += y[31] * - (+2.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + + (+3.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + 2.48164420e-09 * T3 - 1.03569670e-12 * T4) * 0.0666000666000666; // species 32: NH2 result += y[32] * - (+3.20400290e+00 - 2.10613850e-03 * T + 7.10683480e-06 * T2 - + (+4.20400290e+00 - 2.10613850e-03 * T + 7.10683480e-06 * T2 - 5.61151970e-09 * T3 + 1.64407170e-12 * T4) * 0.0624102852150034; // species 33: NH3 result += y[33] * - (+3.28602740e+00 - 4.66052300e-03 * T + 2.17185130e-05 * T2 - + (+4.28602740e+00 - 4.66052300e-03 * T + 2.17185130e-05 * T2 - 2.28088870e-08 * T3 + 8.26380460e-12 * T4) * 0.0587164582232400; // species 34: NNH result += y[34] * - (+3.34469270e+00 - 4.84970720e-03 * T + 2.00594590e-05 * T2 - + (+4.34469270e+00 - 4.84970720e-03 * T + 2.00594590e-05 * T2 - 2.17264640e-08 * T3 + 7.94695390e-12 * T4) * 0.0344566191165323; // species 35: NO result += y[35] * - (+3.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - + (+4.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - 9.33613540e-09 * T3 + 2.80357700e-12 * T4) * 0.0333266679997334; // species 36: NO2 result += y[36] * - (+2.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - + (+3.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - 2.04754260e-08 * T3 + 7.83505640e-12 * T4) * 0.0217367677426367; // species 37: N2O result += y[37] * - (+1.25715020e+00 + 1.13047280e-02 * T - 1.36713190e-05 * T2 + + (+2.25715020e+00 + 1.13047280e-02 * T - 1.36713190e-05 * T2 + 9.68198060e-09 * T3 - 2.93071820e-12 * T4) * 0.0227205598345943; // species 38: HNO result += y[38] * - (+3.53349160e+00 - 5.66961710e-03 * T + 1.84732070e-05 * T2 - + (+4.53349160e+00 - 5.66961710e-03 * T + 1.84732070e-05 * T2 - 1.71370940e-08 * T3 + 5.54545730e-12 * T4) * 0.0322435029341588; // species 39: CN result += y[39] * - (+2.61293510e+00 - 9.55513270e-04 * T + 2.14429770e-06 * T2 - + (+3.61293510e+00 - 9.55513270e-04 * T + 2.14429770e-06 * T2 - 3.15163230e-10 * T3 - 4.64303560e-13 * T4) * 0.0384349296640787; // species 40: HCN result += y[40] * - (+1.25898860e+00 + 1.00511700e-02 * T - 1.33517630e-05 * T2 + + (+2.25898860e+00 + 1.00511700e-02 * T - 1.33517630e-05 * T2 + 1.00923490e-08 * T3 - 3.00890280e-12 * T4) * 0.0370014060534300; // species 41: H2CN result += y[41] * - (+1.85166100e+00 + 5.69523310e-03 * T + 1.07114000e-06 * T2 - + (+2.85166100e+00 + 5.69523310e-03 * T + 1.07114000e-06 * T2 - 1.62261200e-09 * T3 - 2.35110810e-13 * T4) * 0.0356709709638296; // species 42: HCNN result += y[42] * - (+1.52431940e+00 + 1.59606190e-02 * T - 1.88163540e-05 * T2 + + (+2.52431940e+00 + 1.59606190e-02 * T - 1.88163540e-05 * T2 + 1.21255400e-08 * T3 - 3.23573780e-12 * T4) * 0.0243706285185095; // species 46: NCO result += y[46] * - (+1.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + + (+2.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + 4.80169640e-09 * T3 - 1.33135950e-12 * T4) * 0.0237998905205036; // species 47: N2 result += y[47] * - (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * 0.0356964374955379; // species 49: C3H7 result += y[49] * - (+5.15518000e-02 + 2.59919800e-02 * T + 2.38005400e-06 * T2 - + (+1.05155180e+00 + 2.59919800e-02 * T + 2.38005400e-06 * T2 - 1.96095690e-08 * T3 + 9.37324700e-12 * T4) * 0.0232077792476038; // species 50: C3H8 result += y[50] * - (-6.64461900e-02 + 2.64245790e-02 * T + 6.10597270e-06 * T2 - + (+9.33553810e-01 + 2.64245790e-02 * T + 6.10597270e-06 * T2 - 2.19774990e-08 * T3 + 9.51492530e-12 * T4) * 0.0226772796335352; // species 51: CH2CHO result += y[51] * - (+2.40906200e+00 + 1.07385740e-02 * T + 1.89149200e-06 * T2 - + (+3.40906200e+00 + 1.07385740e-02 * T + 1.89149200e-06 * T2 - 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * 0.0232315019165989; // species 52: CH3CHO result += y[52] * - (+3.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - + (+4.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * 0.0226999296302181; } else { // species 0: H2 result += y[0] * - (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + (+3.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * 0.4960317460317460; // species 1: H result += y[1] * - (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + (+2.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * 0.9920634920634921; // species 2: O result += y[2] * - (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + (+2.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * 0.0625039064941559; // species 3: O2 result += y[3] * - (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + (+3.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * 0.0312519532470779; // species 4: OH result += y[4] * - (+2.09288767e+00 + 5.48429716e-04 * T + 1.26505228e-07 * T2 - + (+3.09288767e+00 + 5.48429716e-04 * T + 1.26505228e-07 * T2 - 8.79461556e-11 * T3 + 1.17412376e-14 * T4) * 0.0587993179279120; // species 5: H2O result += y[5] * - (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + (+3.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * 0.0555092978073827; // species 6: HO2 result += y[6] * - (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * 0.0302975216627280; // species 7: H2O2 result += y[7] * - (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + (+4.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * 0.0293996589639560; // species 8: C result += y[8] * - (+1.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + + (+2.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + 3.74291029e-11 * T3 - 4.87277893e-15 * T4) * 0.0832570144034635; // species 9: CH result += y[9] * - (+1.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - + (+2.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * 0.0768108149627468; // species 10: CH2 result += y[10] * - (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + (+2.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * 0.0712910814857061; // species 11: CH2(S) result += y[11] * - (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + (+2.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * 0.0712910814857061; // species 12: CH3 result += y[12] * - (+1.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + + (+2.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * 0.0665114732291320; // species 13: CH4 result += y[13] * - (-9.25148505e-01 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + + (+7.48514950e-02 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * 0.0623324814560868; // species 14: CO result += y[14] * - (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + (+2.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * 0.0357015351660121; // species 15: CO2 result += y[15] * - (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + (+3.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * 0.0227226249176305; // species 16: HCO result += y[16] * - (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + (+2.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * 0.0344613688055690; // species 17: CH2O result += y[17] * - (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + (+1.76069008e+00 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * 0.0333044694598015; // species 18: CH2OH result += y[18] * - (+2.69266569e+00 + 8.64576797e-03 * T - 3.75101120e-06 * T2 + + (+3.69266569e+00 + 8.64576797e-03 * T - 3.75101120e-06 * T2 + 7.87234636e-10 * T3 - 6.48554201e-14 * T4) * 0.0322227234645872; // species 19: CH3O result += y[19] * - (+2.77079900e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + (+3.77079900e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * 0.0322227234645872; // species 20: CH3OH result += y[20] * - (+7.89707910e-01 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + + (+1.78970791e+00 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * 0.0312090381374446; // species 21: C2H result += y[21] * - (+2.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + + (+3.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * 0.0399520575309628; // species 22: C2H2 result += y[22] * - (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + (+4.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * 0.0384054074813734; // species 23: C2H3 result += y[23] * - (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + (+3.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * 0.0369740442209569; // species 24: C2H4 result += y[24] * - (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + (+2.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * 0.0356455407428531; // species 25: C2H5 result += y[25] * - (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + (+1.95465642e+00 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * 0.0344091941366733; // species 26: C2H6 result += y[26] * - (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + (+1.07188150e+00 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * 0.0332557366145660; // species 27: HCCO result += y[27] * - (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + (+5.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * 0.0243730044602598; // species 28: CH2CO result += y[28] * - (+3.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + + (+4.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * 0.0237885672145967; // species 29: HCCOH result += y[29] * - (+4.92382910e+00 + 6.79236000e-03 * T - 2.56585640e-06 * T2 + + (+5.92382910e+00 + 6.79236000e-03 * T - 2.56585640e-06 * T2 + 4.49878410e-10 * T3 - 2.99401010e-14 * T4) * 0.0237885672145967; // species 30: N result += y[30] * - (+1.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + + (+2.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + 3.02262450e-11 * T3 - 2.03609820e-15 * T4) * 0.0713928749910759; // species 31: NH result += y[31] * - (+1.78369280e+00 + 1.32984300e-03 * T - 4.24780470e-07 * T2 + + (+2.78369280e+00 + 1.32984300e-03 * T - 4.24780470e-07 * T2 + 7.83485010e-11 * T3 - 5.50444700e-15 * T4) * 0.0666000666000666; // species 32: NH2 result += y[32] * - (+1.83474210e+00 + 3.20730820e-03 * T - 9.33908040e-07 * T2 + + (+2.83474210e+00 + 3.20730820e-03 * T - 9.33908040e-07 * T2 + 1.37029530e-10 * T3 - 7.92061440e-15 * T4) * 0.0624102852150034; // species 33: NH3 result += y[33] * - (+1.63445210e+00 + 5.66625600e-03 * T - 1.72786760e-06 * T2 + + (+2.63445210e+00 + 5.66625600e-03 * T - 1.72786760e-06 * T2 + 2.38671610e-10 * T3 - 1.25787860e-14 * T4) * 0.0587164582232400; // species 34: NNH result += y[34] * - (+2.76675440e+00 + 2.89150820e-03 * T - 1.04166200e-06 * T2 + + (+3.76675440e+00 + 2.89150820e-03 * T - 1.04166200e-06 * T2 + 1.68425940e-10 * T3 - 1.00918960e-14 * T4) * 0.0344566191165323; // species 35: NO result += y[35] * - (+2.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + + (+3.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + 6.94576690e-11 * T3 - 4.03360990e-15 * T4) * 0.0333266679997334; // species 36: NO2 result += y[36] * - (+3.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + + (+4.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + 1.57475100e-10 * T3 - 1.05108950e-14 * T4) * 0.0217367677426367; // species 37: N2O result += y[37] * - (+3.82307290e+00 + 2.62702510e-03 * T - 9.58508740e-07 * T2 + + (+4.82307290e+00 + 2.62702510e-03 * T - 9.58508740e-07 * T2 + 1.60007120e-10 * T3 - 9.77523030e-15 * T4) * 0.0227205598345943; // species 38: HNO result += y[38] * - (+1.97925090e+00 + 3.49440590e-03 * T - 7.85497780e-07 * T2 + + (+2.97925090e+00 + 3.49440590e-03 * T - 7.85497780e-07 * T2 + 5.74795940e-11 * T3 - 1.93359160e-16 * T4) * 0.0322435029341588; // species 39: CN result += y[39] * - (+2.74598050e+00 + 4.34507750e-05 * T + 2.97059840e-07 * T2 - + (+3.74598050e+00 + 4.34507750e-05 * T + 2.97059840e-07 * T2 - 6.86518060e-11 * T3 + 4.41341730e-15 * T4) * 0.0384349296640787; // species 40: HCN result += y[40] * - (+2.80223920e+00 + 3.14642280e-03 * T - 1.06321850e-06 * T2 + + (+3.80223920e+00 + 3.14642280e-03 * T - 1.06321850e-06 * T2 + 1.66197570e-10 * T3 - 9.79975700e-15 * T4) * 0.0370014060534300; // species 41: H2CN result += y[41] * - (+4.20970300e+00 + 2.96929110e-03 * T - 2.85558910e-07 * T2 - + (+5.20970300e+00 + 2.96929110e-03 * T - 2.85558910e-07 * T2 - 1.63555000e-10 * T3 + 3.04325890e-14 * T4) * 0.0356709709638296; // species 42: HCNN result += y[42] * - (+4.89463620e+00 + 3.98959590e-03 * T - 1.59823800e-06 * T2 + + (+5.89463620e+00 + 3.98959590e-03 * T - 1.59823800e-06 * T2 + 2.92493950e-10 * T3 - 2.00946860e-14 * T4) * 0.0243706285185095; // species 46: NCO result += y[46] * - (+4.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + + (+5.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + 1.47890980e-10 * T3 - 9.09779960e-15 * T4) * 0.0237998905205036; // species 47: N2 result += y[47] * - (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + (+2.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; // species 49: C3H7 result += y[49] * - (+6.70269870e+00 + 1.60442030e-02 * T - 5.28332200e-06 * T2 + + (+7.70269870e+00 + 1.60442030e-02 * T - 5.28332200e-06 * T2 + 7.62985900e-10 * T3 - 3.93922840e-14 * T4) * 0.0232077792476038; // species 50: C3H8 result += y[50] * - (+6.53413680e+00 + 1.88722390e-02 * T - 6.27184910e-06 * T2 + + (+7.53413680e+00 + 1.88722390e-02 * T - 6.27184910e-06 * T2 + 9.14756490e-10 * T3 - 4.78380690e-14 * T4) * 0.0226772796335352; // species 51: CH2CHO result += y[51] * - (+4.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + + (+5.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * 0.0232315019165989; // species 52: CH3CHO result += y[52] * - (+4.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + + (+5.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * 0.0226999296302181; } @@ -4758,13 +4528,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1382) { // species 43: HCNO result += y[43] * - (+1.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + + (+2.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + 4.41432836e-09 * T3 - 7.57521466e-13 * T4) * 0.0232423009877978; } else { // species 43: HCNO result += y[43] * - (+5.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + + (+6.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + 1.71666528e-10 * T3 - 1.01439391e-14 * T4) * 0.0232423009877978; } @@ -4773,13 +4543,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1368) { // species 44: HOCN result += y[44] * - (+2.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + + (+3.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + 5.17195767e-10 * T3 + 1.19360788e-14 * T4) * 0.0232423009877978; } else { // species 44: HOCN result += y[44] * - (+4.89784885e+00 + 3.16789393e-03 * T - 1.11801064e-06 * T2 + + (+5.89784885e+00 + 3.16789393e-03 * T - 1.11801064e-06 * T2 + 1.77243144e-10 * T3 - 1.04339177e-14 * T4) * 0.0232423009877978; } @@ -4788,13 +4558,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1478) { // species 45: HNCO result += y[45] * - (+2.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - + (+3.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * 0.0232423009877978; } else { // species 45: HNCO result += y[45] * - (+5.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + + (+6.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * 0.0232423009877978; } @@ -4802,717 +4572,609 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species with no change at a midpoint T // species 48: AR result += y[48] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.0250312891113892; - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[53]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[53]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 53; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 - result += - y[0] * - (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + - 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * - 0.4960317460317460; + result += y[0] * + (+1.34433112e+00 + 7.98052075e-03 * T - 1.94781510e-05 * T2 + + 2.01572094e-08 * T3 - 7.37611761e-12 * T4) * + 0.4960317460317460; // species 1: H - result += - y[1] * - (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + - 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[1] * + (+1.50000000e+00 + 7.05332819e-13 * T - 1.99591964e-15 * T2 + + 2.30081632e-18 * T3 - 9.27732332e-22 * T4) * + 0.9920634920634921; // species 2: O - result += - y[2] * - (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+2.16826710e+00 - 3.27931884e-03 * T + 6.64306396e-06 * T2 - + 6.12806624e-09 * T3 + 2.11265971e-12 * T4) * + 0.0625039064941559; // species 3: O2 - result += - y[3] * - (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * - 0.0312519532470779; + result += y[3] * + (+2.78245636e+00 - 2.99673416e-03 * T + 9.84730201e-06 * T2 - + 9.68129509e-09 * T3 + 3.24372837e-12 * T4) * + 0.0312519532470779; // species 4: OH - result += - y[4] * - (+3.99201543e+00 - 1.20065876e-03 * T + 1.53931280e-06 * T2 - - 9.70283332e-10 * T3 + 2.72822940e-13 * T4 + 3.61508056e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+2.99201543e+00 - 2.40131752e-03 * T + 4.61793841e-06 * T2 - + 3.88113333e-09 * T3 + 1.36411470e-12 * T4) * + 0.0587993179279120; // species 5: H2O - result += - y[5] * - (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+3.19864056e+00 - 2.03643410e-03 * T + 6.52040211e-06 * T2 - + 5.48797062e-09 * T3 + 1.77197817e-12 * T4) * + 0.0555092978073827; // species 6: HO2 - result += - y[6] * - (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * - 0.0302975216627280; + result += y[6] * + (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * + 0.0302975216627280; // species 7: H2O2 - result += - y[7] * - (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * - 0.0293996589639560; + result += y[7] * + (+3.27611269e+00 - 5.42822417e-04 * T + 1.67335701e-05 * T2 - + 2.15770813e-08 * T3 + 8.62454363e-12 * T4) * + 0.0293996589639560; // species 8: C - result += - y[8] * - (+2.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - - 1.83058722e-10 * T3 + 5.33042892e-14 * T4 + 8.54438832e+04 * invT) * - 0.0832570144034635; + result += y[8] * + (+1.55423955e+00 - 3.21537724e-04 * T + 7.33792245e-07 * T2 - + 7.32234889e-10 * T3 + 2.66521446e-13 * T4) * + 0.0832570144034635; // species 9: CH - result += - y[9] * - (+3.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + - 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * - 0.0768108149627468; + result += y[9] * + (+2.48981665e+00 + 3.23835541e-04 * T - 1.68899065e-06 * T2 + + 3.16217327e-09 * T3 - 1.40609067e-12 * T4) * + 0.0768108149627468; // species 10: CH2 - result += - y[10] * - (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * - 0.0712910814857061; + result += y[10] * + (+2.76267867e+00 + 9.68872143e-04 * T + 2.79489841e-06 * T2 - + 3.85091153e-09 * T3 + 1.68741719e-12 * T4) * + 0.0712910814857061; // species 11: CH2(S) - result += - y[11] * - (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * - 0.0712910814857061; + result += y[11] * + (+3.19860411e+00 - 2.36661419e-03 * T + 8.23296220e-06 * T2 - + 6.68815981e-09 * T3 + 1.94314737e-12 * T4) * + 0.0712910814857061; // species 12: CH3 - result += - y[12] * - (+3.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - - 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * - 0.0665114732291320; + result += y[12] * + (+2.67359040e+00 + 2.01095175e-03 * T + 5.73021856e-06 * T2 - + 6.87117425e-09 * T3 + 2.54385734e-12 * T4) * + 0.0665114732291320; // species 13: CH4 - result += - y[13] * - (+5.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - - 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * - 0.0623324814560868; + result += y[13] * + (+4.14987613e+00 - 1.36709788e-02 * T + 4.91800599e-05 * T2 - + 4.84743026e-08 * T3 + 1.66693956e-11 * T4) * + 0.0623324814560868; // species 14: CO - result += - y[14] * - (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + - 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * - 0.0357015351660121; + result += y[14] * + (+2.57953347e+00 - 6.10353680e-04 * T + 1.01681433e-06 * T2 + + 9.07005884e-10 * T3 - 9.04424499e-13 * T4) * + 0.0357015351660121; // species 15: CO2 - result += - y[15] * - (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + - 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * - 0.0227226249176305; + result += y[15] * + (+1.35677352e+00 + 8.98459677e-03 * T - 7.12356269e-06 * T2 + + 2.45919022e-09 * T3 - 1.43699548e-13 * T4) * + 0.0227226249176305; // species 16: HCO - result += - y[16] * - (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * - 0.0344613688055690; + result += y[16] * + (+3.22118584e+00 - 3.24392532e-03 * T + 1.37799446e-05 * T2 - + 1.33144093e-08 * T3 + 4.33768865e-12 * T4) * + 0.0344613688055690; // species 17: CH2O - result += - y[17] * - (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * - 0.0333044694598015; + result += y[17] * + (+3.79372315e+00 - 9.90833369e-03 * T + 3.73220008e-05 * T2 - + 3.79285261e-08 * T3 + 1.31772652e-11 * T4) * + 0.0333044694598015; // species 18: CH2OH - result += - y[18] * - (+3.86388918e+00 + 2.79836152e-03 * T + 1.97757264e-06 * T2 - - 2.61330030e-09 * T3 + 8.73934556e-13 * T4 - 3.19391367e+03 * invT) * - 0.0322227234645872; + result += y[18] * + (+2.86388918e+00 + 5.59672304e-03 * T + 5.93271791e-06 * T2 - + 1.04532012e-08 * T3 + 4.36967278e-12 * T4) * + 0.0322227234645872; // species 19: CH3O - result += - y[19] * - (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - - 1.84440900e-09 * T3 + 4.15122000e-13 * T4 + 9.78601100e+02 * invT) * - 0.0322227234645872; + result += y[19] * + (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + 7.37763600e-09 * T3 + 2.07561000e-12 * T4) * + 0.0322227234645872; // species 20: CH3OH - result += - y[20] * - (+5.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - - 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * - 0.0312090381374446; + result += y[20] * + (+4.71539582e+00 - 1.52309129e-02 * T + 6.52441155e-05 * T2 - + 7.10806889e-08 * T3 + 2.61352698e-11 * T4) * + 0.0312090381374446; // species 21: C2H - result += - y[21] * - (+2.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + - 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * - 0.0399520575309628; + result += y[21] * + (+1.88965733e+00 + 1.34099611e-02 * T - 2.84769501e-05 * T2 + + 2.94791045e-08 * T3 - 1.09331511e-11 * T4) * + 0.0399520575309628; // species 22: C2H2 - result += - y[22] * - (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + - 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * - 0.0384054074813734; + result += y[22] * + (-1.91318906e-01 + 2.33615629e-02 * T - 3.55171815e-05 * T2 + + 2.80152437e-08 * T3 - 8.50072974e-12 * T4) * + 0.0384054074813734; // species 23: C2H3 - result += - y[23] * - (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * - 0.0369740442209569; + result += y[23] * + (+2.21246645e+00 + 1.51479162e-03 * T + 2.59209412e-05 * T2 - + 3.57657847e-08 * T3 + 1.47150873e-11 * T4) * + 0.0369740442209569; // species 24: C2H4 - result += - y[24] * - (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * - 0.0356455407428531; + result += y[24] * + (+2.95920148e+00 - 7.57052247e-03 * T + 5.70990292e-05 * T2 - + 6.91588753e-08 * T3 + 2.69884373e-11 * T4) * + 0.0356455407428531; // species 25: C2H5 - result += - y[25] * - (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * - 0.0344091941366733; + result += y[25] * + (+3.30646568e+00 - 4.18658892e-03 * T + 4.97142807e-05 * T2 - + 5.99126606e-08 * T3 + 2.30509004e-11 * T4) * + 0.0344091941366733; // species 26: C2H6 - result += - y[26] * - (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * - 0.0332557366145660; + result += y[26] * + (+3.29142492e+00 - 5.50154270e-03 * T + 5.99438288e-05 * T2 - + 7.08466285e-08 * T3 + 2.68685771e-11 * T4) * + 0.0332557366145660; // species 27: HCCO - result += - y[27] * - (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + - 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * - 0.0243730044602598; + result += y[27] * + (+1.25172140e+00 + 1.76550210e-02 * T - 2.37291010e-05 * T2 + + 1.72757590e-08 * T3 - 5.06648110e-12 * T4) * + 0.0243730044602598; // species 28: CH2CO - result += - y[28] * - (+2.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + - 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.04291804e+03 * invT) * - 0.0237885672145967; + result += y[28] * + (+1.13583630e+00 + 1.81188721e-02 * T - 1.73947474e-05 * T2 + + 9.34397568e-09 * T3 - 2.01457615e-12 * T4) * + 0.0237885672145967; // species 29: HCCOH - result += - y[29] * - (+1.24237330e+00 + 1.55361005e-02 * T - 1.69556213e-05 * T2 + - 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT) * - 0.0237885672145967; + result += y[29] * + (+2.42373300e-01 + 3.10722010e-02 * T - 5.08668640e-05 * T2 + + 4.31371310e-08 * T3 - 1.40145940e-11 * T4) * + 0.0237885672145967; // species 30: N - result += - y[30] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 5.61046370e+04 * invT) * - 0.0713928749910759; + result += y[30] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.0713928749910759; // species 31: NH - result += - y[31] * - (+3.49290850e+00 + 1.55895990e-04 * T - 4.96349467e-07 * T2 + - 6.20411050e-10 * T3 - 2.07139340e-13 * T4 + 4.18806290e+04 * invT) * - 0.0666000666000666; + result += y[31] * + (+2.49290850e+00 + 3.11791980e-04 * T - 1.48904840e-06 * T2 + + 2.48164420e-09 * T3 - 1.03569670e-12 * T4) * + 0.0666000666000666; // species 32: NH2 - result += - y[32] * - (+4.20400290e+00 - 1.05306925e-03 * T + 2.36894493e-06 * T2 - - 1.40287992e-09 * T3 + 3.28814340e-13 * T4 + 2.18859100e+04 * invT) * - 0.0624102852150034; + result += y[32] * + (+3.20400290e+00 - 2.10613850e-03 * T + 7.10683480e-06 * T2 - + 5.61151970e-09 * T3 + 1.64407170e-12 * T4) * + 0.0624102852150034; // species 33: NH3 - result += - y[33] * - (+4.28602740e+00 - 2.33026150e-03 * T + 7.23950433e-06 * T2 - - 5.70222175e-09 * T3 + 1.65276092e-12 * T4 - 6.74172850e+03 * invT) * - 0.0587164582232400; + result += y[33] * + (+3.28602740e+00 - 4.66052300e-03 * T + 2.17185130e-05 * T2 - + 2.28088870e-08 * T3 + 8.26380460e-12 * T4) * + 0.0587164582232400; // species 34: NNH - result += - y[34] * - (+4.34469270e+00 - 2.42485360e-03 * T + 6.68648633e-06 * T2 - - 5.43161600e-09 * T3 + 1.58939078e-12 * T4 + 2.87919730e+04 * invT) * - 0.0344566191165323; + result += y[34] * + (+3.34469270e+00 - 4.84970720e-03 * T + 2.00594590e-05 * T2 - + 2.17264640e-08 * T3 + 7.94695390e-12 * T4) * + 0.0344566191165323; // species 35: NO - result += - y[35] * - (+4.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - - 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + 9.84462300e+03 * invT) * - 0.0333266679997334; + result += y[35] * + (+3.21847630e+00 - 4.63897600e-03 * T + 1.10410220e-05 * T2 - + 9.33613540e-09 * T3 + 2.80357700e-12 * T4) * + 0.0333266679997334; // species 36: NO2 - result += - y[36] * - (+3.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - - 5.11885650e-09 * T3 + 1.56701128e-12 * T4 + 2.89661790e+03 * invT) * - 0.0217367677426367; + result += y[36] * + (+2.94403120e+00 - 1.58542900e-03 * T + 1.66578120e-05 * T2 - + 2.04754260e-08 * T3 + 7.83505640e-12 * T4) * + 0.0217367677426367; // species 37: N2O - result += - y[37] * - (+2.25715020e+00 + 5.65236400e-03 * T - 4.55710633e-06 * T2 + - 2.42049515e-09 * T3 - 5.86143640e-13 * T4 + 8.74177440e+03 * invT) * - 0.0227205598345943; + result += y[37] * + (+1.25715020e+00 + 1.13047280e-02 * T - 1.36713190e-05 * T2 + + 9.68198060e-09 * T3 - 2.93071820e-12 * T4) * + 0.0227205598345943; // species 38: HNO - result += - y[38] * - (+4.53349160e+00 - 2.83480855e-03 * T + 6.15773567e-06 * T2 - - 4.28427350e-09 * T3 + 1.10909146e-12 * T4 + 1.15482970e+04 * invT) * - 0.0322435029341588; + result += y[38] * + (+3.53349160e+00 - 5.66961710e-03 * T + 1.84732070e-05 * T2 - + 1.71370940e-08 * T3 + 5.54545730e-12 * T4) * + 0.0322435029341588; // species 39: CN - result += - y[39] * - (+3.61293510e+00 - 4.77756635e-04 * T + 7.14765900e-07 * T2 - - 7.87908075e-11 * T3 - 9.28607120e-14 * T4 + 5.17083400e+04 * invT) * - 0.0384349296640787; + result += y[39] * + (+2.61293510e+00 - 9.55513270e-04 * T + 2.14429770e-06 * T2 - + 3.15163230e-10 * T3 - 4.64303560e-13 * T4) * + 0.0384349296640787; // species 40: HCN - result += - y[40] * - (+2.25898860e+00 + 5.02558500e-03 * T - 4.45058767e-06 * T2 + - 2.52308725e-09 * T3 - 6.01780560e-13 * T4 + 1.47126330e+04 * invT) * - 0.0370014060534300; + result += y[40] * + (+1.25898860e+00 + 1.00511700e-02 * T - 1.33517630e-05 * T2 + + 1.00923490e-08 * T3 - 3.00890280e-12 * T4) * + 0.0370014060534300; // species 41: H2CN - result += - y[41] * - (+2.85166100e+00 + 2.84761655e-03 * T + 3.57046667e-07 * T2 - - 4.05653000e-10 * T3 - 4.70221620e-14 * T4 + 2.86378200e+04 * invT) * - 0.0356709709638296; + result += y[41] * + (+1.85166100e+00 + 5.69523310e-03 * T + 1.07114000e-06 * T2 - + 1.62261200e-09 * T3 - 2.35110810e-13 * T4) * + 0.0356709709638296; // species 42: HCNN - result += - y[42] * - (+2.52431940e+00 + 7.98030950e-03 * T - 6.27211800e-06 * T2 + - 3.03138500e-09 * T3 - 6.47147560e-13 * T4 + 5.42619840e+04 * invT) * - 0.0243706285185095; + result += y[42] * + (+1.52431940e+00 + 1.59606190e-02 * T - 1.88163540e-05 * T2 + + 1.21255400e-08 * T3 - 3.23573780e-12 * T4) * + 0.0243706285185095; // species 46: NCO - result += - y[46] * - (+2.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + - 1.20042410e-09 * T3 - 2.66271900e-13 * T4 + 1.46824770e+04 * invT) * - 0.0237998905205036; + result += y[46] * + (+1.82693080e+00 + 8.80516880e-03 * T - 8.38661340e-06 * T2 + + 4.80169640e-09 * T3 - 1.33135950e-12 * T4) * + 0.0237998905205036; // species 47: N2 - result += - y[47] * - (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * - 0.0356964374955379; + result += y[47] * + (+2.29867700e+00 + 1.40824040e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485400e-12 * T4) * + 0.0356964374955379; // species 49: C3H7 - result += - y[49] * - (+1.05155180e+00 + 1.29959900e-02 * T + 7.93351333e-07 * T2 - - 4.90239225e-09 * T3 + 1.87464940e-12 * T4 + 1.06318630e+04 * invT) * - 0.0232077792476038; + result += y[49] * + (+5.15518000e-02 + 2.59919800e-02 * T + 2.38005400e-06 * T2 - + 1.96095690e-08 * T3 + 9.37324700e-12 * T4) * + 0.0232077792476038; // species 50: C3H8 - result += - y[50] * - (+9.33553810e-01 + 1.32122895e-02 * T + 2.03532423e-06 * T2 - - 5.49437475e-09 * T3 + 1.90298506e-12 * T4 - 1.39585200e+04 * invT) * - 0.0226772796335352; + result += y[50] * + (-6.64461900e-02 + 2.64245790e-02 * T + 6.10597270e-06 * T2 - + 2.19774990e-08 * T3 + 9.51492530e-12 * T4) * + 0.0226772796335352; // species 51: CH2CHO - result += - y[51] * - (+3.40906200e+00 + 5.36928700e-03 * T + 6.30497333e-07 * T2 - - 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147660e+03 * invT) * - 0.0232315019165989; + result += y[51] * + (+2.40906200e+00 + 1.07385740e-02 * T + 1.89149200e-06 * T2 - + 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * + 0.0232315019165989; // species 52: CH3CHO - result += - y[52] * - (+4.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - - 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * - 0.0226999296302181; + result += y[52] * + (+3.72945950e+00 - 3.19328580e-03 * T + 4.75349210e-05 * T2 - + 5.74586110e-08 * T3 + 2.19311120e-11 * T4) * + 0.0226999296302181; } else { // species 0: H2 - result += - y[0] * - (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * - 0.4960317460317460; + result += y[0] * + (+2.33727920e+00 - 4.94024731e-05 * T + 4.99456778e-07 * T2 - + 1.79566394e-10 * T3 + 2.00255376e-14 * T4) * + 0.4960317460317460; // species 1: H - result += - y[1] * - (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * - 0.9920634920634921; + result += y[1] * + (+1.50000001e+00 - 2.30842973e-11 * T + 1.61561948e-14 * T2 - + 4.73515235e-18 * T3 + 4.98197357e-22 * T4) * + 0.9920634920634921; // species 2: O - result += - y[2] * - (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+1.56942078e+00 - 8.59741137e-05 * T + 4.19484589e-08 * T2 - + 1.00177799e-11 * T3 + 1.22833691e-15 * T4) * + 0.0625039064941559; // species 3: O2 - result += - y[3] * - (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + - 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * - 0.0312519532470779; + result += y[3] * + (+2.28253784e+00 + 1.48308754e-03 * T - 7.57966669e-07 * T2 + + 2.09470555e-10 * T3 - 2.16717794e-14 * T4) * + 0.0312519532470779; // species 4: OH - result += - y[4] * - (+3.09288767e+00 + 2.74214858e-04 * T + 4.21684093e-08 * T2 - - 2.19865389e-11 * T3 + 2.34824752e-15 * T4 + 3.85865700e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+2.09288767e+00 + 5.48429716e-04 * T + 1.26505228e-07 * T2 - + 8.79461556e-11 * T3 + 1.17412376e-14 * T4) * + 0.0587993179279120; // species 5: H2O - result += - y[5] * - (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+2.03399249e+00 + 2.17691804e-03 * T - 1.64072518e-07 * T2 - + 9.70419870e-11 * T3 + 1.68200992e-14 * T4) * + 0.0555092978073827; // species 6: HO2 - result += - y[6] * - (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * - 0.0302975216627280; + result += y[6] * + (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * + 0.0302975216627280; // species 7: H2O2 - result += - y[7] * - (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + - 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * - 0.0293996589639560; + result += y[7] * + (+3.16500285e+00 + 4.90831694e-03 * T - 1.90139225e-06 * T2 + + 3.71185986e-10 * T3 - 2.87908305e-14 * T4) * + 0.0293996589639560; // species 8: C - result += - y[8] * - (+2.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + - 9.35727573e-12 * T3 - 9.74555786e-16 * T4 + 8.54512953e+04 * invT) * - 0.0832570144034635; + result += y[8] * + (+1.49266888e+00 + 4.79889284e-05 * T - 7.24335020e-08 * T2 + + 3.74291029e-11 * T3 - 4.87277893e-15 * T4) * + 0.0832570144034635; // species 9: CH - result += - y[9] * - (+2.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - - 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * - 0.0768108149627468; + result += y[9] * + (+1.87846473e+00 + 9.70913681e-04 * T + 1.44445655e-07 * T2 - + 1.30687849e-10 * T3 + 1.76079383e-14 * T4) * + 0.0768108149627468; // species 10: CH2 - result += - y[10] * - (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + - 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * - 0.0712910814857061; + result += y[10] * + (+1.87410113e+00 + 3.65639292e-03 * T - 1.40894597e-06 * T2 + + 2.60179549e-10 * T3 - 1.87727567e-14 * T4) * + 0.0712910814857061; // species 11: CH2(S) - result += - y[11] * - (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + - 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * - 0.0712910814857061; + result += y[11] * + (+1.29203842e+00 + 4.65588637e-03 * T - 2.01191947e-06 * T2 + + 4.17906000e-10 * T3 - 3.39716365e-14 * T4) * + 0.0712910814857061; // species 12: CH3 - result += - y[12] * - (+2.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + - 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * - 0.0665114732291320; + result += y[12] * + (+1.28571772e+00 + 7.23990037e-03 * T - 2.98714348e-06 * T2 + + 5.95684644e-10 * T3 - 4.67154394e-14 * T4) * + 0.0665114732291320; // species 13: CH4 - result += - y[13] * - (+7.48514950e-02 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + - 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * - 0.0623324814560868; + result += y[13] * + (-9.25148505e-01 + 1.33909467e-02 * T - 5.73285809e-06 * T2 + + 1.22292535e-09 * T3 - 1.01815230e-13 * T4) * + 0.0623324814560868; // species 14: CO - result += - y[14] * - (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + - 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * - 0.0357015351660121; + result += y[14] * + (+1.71518561e+00 + 2.06252743e-03 * T - 9.98825771e-07 * T2 + + 2.30053008e-10 * T3 - 2.03647716e-14 * T4) * + 0.0357015351660121; // species 15: CO2 - result += - y[15] * - (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + - 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * - 0.0227226249176305; + result += y[15] * + (+2.85746029e+00 + 4.41437026e-03 * T - 2.21481404e-06 * T2 + + 5.23490188e-10 * T3 - 4.72084164e-14 * T4) * + 0.0227226249176305; // species 16: HCO - result += - y[16] * - (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + - 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * - 0.0344613688055690; + result += y[16] * + (+1.77217438e+00 + 4.95695526e-03 * T - 2.48445613e-06 * T2 + + 5.89161778e-10 * T3 - 5.33508711e-14 * T4) * + 0.0344613688055690; // species 17: CH2O - result += - y[17] * - (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + - 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * - 0.0333044694598015; + result += y[17] * + (+7.60690080e-01 + 9.20000082e-03 * T - 4.42258813e-06 * T2 + + 1.00641212e-09 * T3 - 8.83855640e-14 * T4) * + 0.0333044694598015; // species 18: CH2OH - result += - y[18] * - (+3.69266569e+00 + 4.32288399e-03 * T - 1.25033707e-06 * T2 + - 1.96808659e-10 * T3 - 1.29710840e-14 * T4 - 3.24250627e+03 * invT) * - 0.0322227234645872; + result += y[18] * + (+2.69266569e+00 + 8.64576797e-03 * T - 3.75101120e-06 * T2 + + 7.87234636e-10 * T3 - 6.48554201e-14 * T4) * + 0.0322227234645872; // species 19: CH3O - result += - y[19] * - (+3.77079900e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + - 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832520e+02 * invT) * - 0.0322227234645872; + result += y[19] * + (+2.77079900e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * + 0.0322227234645872; // species 20: CH3OH - result += - y[20] * - (+1.78970791e+00 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + - 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * - 0.0312090381374446; - // species 21: C2H - result += - y[21] * - (+3.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + - 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * - 0.0399520575309628; + result += y[20] * + (+7.89707910e-01 + 1.40938292e-02 * T - 6.36500835e-06 * T2 + + 1.38171085e-09 * T3 - 1.17060220e-13 * T4) * + 0.0312090381374446; + // species 21: C2H + result += y[21] * + (+2.16780652e+00 + 4.75221902e-03 * T - 1.83787077e-06 * T2 + + 3.04190252e-10 * T3 - 1.77232770e-14 * T4) * + 0.0399520575309628; // species 22: C2H2 - result += - y[22] * - (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + - 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * - 0.0384054074813734; + result += y[22] * + (+3.14756964e+00 + 5.96166664e-03 * T - 2.37294852e-06 * T2 + + 4.67412171e-10 * T3 - 3.61235213e-14 * T4) * + 0.0384054074813734; // species 23: C2H3 - result += - y[23] * - (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + - 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * - 0.0369740442209569; + result += y[23] * + (+2.01672400e+00 + 1.03302292e-02 * T - 4.68082349e-06 * T2 + + 1.01763288e-09 * T3 - 8.62607041e-14 * T4) * + 0.0369740442209569; // species 24: C2H4 - result += - y[24] * - (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + - 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * - 0.0356455407428531; + result += y[24] * + (+1.03611116e+00 + 1.46454151e-02 * T - 6.71077915e-06 * T2 + + 1.47222923e-09 * T3 - 1.25706061e-13 * T4) * + 0.0356455407428531; // species 25: C2H5 - result += - y[25] * - (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + - 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * - 0.0344091941366733; + result += y[25] * + (+9.54656420e-01 + 1.73972722e-02 * T - 7.98206668e-06 * T2 + + 1.75217689e-09 * T3 - 1.49641576e-13 * T4) * + 0.0344091941366733; // species 26: C2H6 - result += - y[26] * - (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + - 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * - 0.0332557366145660; + result += y[26] * + (+7.18815000e-02 + 2.16852677e-02 * T - 1.00256067e-05 * T2 + + 2.21412001e-09 * T3 - 1.90002890e-13 * T4) * + 0.0332557366145660; // species 27: HCCO - result += - y[27] * - (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + - 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * - 0.0243730044602598; + result += y[27] * + (+4.62820580e+00 + 4.08534010e-03 * T - 1.59345470e-06 * T2 + + 2.86260520e-10 * T3 - 1.94078320e-14 * T4) * + 0.0243730044602598; // species 28: CH2CO - result += - y[28] * - (+4.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + - 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.55105311e+03 * invT) * - 0.0237885672145967; + result += y[28] * + (+3.51129732e+00 + 9.00359745e-03 * T - 4.16939635e-06 * T2 + + 9.23345882e-10 * T3 - 7.94838201e-14 * T4) * + 0.0237885672145967; // species 29: HCCOH - result += - y[29] * - (+5.92382910e+00 + 3.39618000e-03 * T - 8.55285467e-07 * T2 + - 1.12469603e-10 * T3 - 5.98802020e-15 * T4 + 7.26462600e+03 * invT) * - 0.0237885672145967; + result += y[29] * + (+4.92382910e+00 + 6.79236000e-03 * T - 2.56585640e-06 * T2 + + 4.49878410e-10 * T3 - 2.99401010e-14 * T4) * + 0.0237885672145967; // species 30: N - result += - y[30] * - (+2.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + - 7.55656125e-12 * T3 - 4.07219640e-16 * T4 + 5.61337730e+04 * invT) * - 0.0713928749910759; + result += y[30] * + (+1.41594290e+00 + 1.74890650e-04 * T - 1.19023690e-07 * T2 + + 3.02262450e-11 * T3 - 2.03609820e-15 * T4) * + 0.0713928749910759; // species 31: NH - result += - y[31] * - (+2.78369280e+00 + 6.64921500e-04 * T - 1.41593490e-07 * T2 + - 1.95871253e-11 * T3 - 1.10088940e-15 * T4 + 4.21208480e+04 * invT) * - 0.0666000666000666; + result += y[31] * + (+1.78369280e+00 + 1.32984300e-03 * T - 4.24780470e-07 * T2 + + 7.83485010e-11 * T3 - 5.50444700e-15 * T4) * + 0.0666000666000666; // species 32: NH2 - result += - y[32] * - (+2.83474210e+00 + 1.60365410e-03 * T - 3.11302680e-07 * T2 + - 3.42573825e-11 * T3 - 1.58412288e-15 * T4 + 2.21719570e+04 * invT) * - 0.0624102852150034; + result += y[32] * + (+1.83474210e+00 + 3.20730820e-03 * T - 9.33908040e-07 * T2 + + 1.37029530e-10 * T3 - 7.92061440e-15 * T4) * + 0.0624102852150034; // species 33: NH3 - result += - y[33] * - (+2.63445210e+00 + 2.83312800e-03 * T - 5.75955867e-07 * T2 + - 5.96679025e-11 * T3 - 2.51575720e-15 * T4 - 6.54469580e+03 * invT) * - 0.0587164582232400; + result += y[33] * + (+1.63445210e+00 + 5.66625600e-03 * T - 1.72786760e-06 * T2 + + 2.38671610e-10 * T3 - 1.25787860e-14 * T4) * + 0.0587164582232400; // species 34: NNH - result += - y[34] * - (+3.76675440e+00 + 1.44575410e-03 * T - 3.47220667e-07 * T2 + - 4.21064850e-11 * T3 - 2.01837920e-15 * T4 + 2.86506970e+04 * invT) * - 0.0344566191165323; + result += y[34] * + (+2.76675440e+00 + 2.89150820e-03 * T - 1.04166200e-06 * T2 + + 1.68425940e-10 * T3 - 1.00918960e-14 * T4) * + 0.0344566191165323; // species 35: NO - result += - y[35] * - (+3.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + - 1.73644173e-11 * T3 - 8.06721980e-16 * T4 + 9.92097460e+03 * invT) * - 0.0333266679997334; + result += y[35] * + (+2.26060560e+00 + 1.19110430e-03 * T - 4.29170480e-07 * T2 + + 6.94576690e-11 * T3 - 4.03360990e-15 * T4) * + 0.0333266679997334; // species 36: NO2 - result += - y[36] * - (+4.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + - 3.93687750e-11 * T3 - 2.10217900e-15 * T4 + 2.31649830e+03 * invT) * - 0.0217367677426367; + result += y[36] * + (+3.88475420e+00 + 2.17239560e-03 * T - 8.28069060e-07 * T2 + + 1.57475100e-10 * T3 - 1.05108950e-14 * T4) * + 0.0217367677426367; // species 37: N2O - result += - y[37] * - (+4.82307290e+00 + 1.31351255e-03 * T - 3.19502913e-07 * T2 + - 4.00017800e-11 * T3 - 1.95504606e-15 * T4 + 8.07340480e+03 * invT) * - 0.0227205598345943; + result += y[37] * + (+3.82307290e+00 + 2.62702510e-03 * T - 9.58508740e-07 * T2 + + 1.60007120e-10 * T3 - 9.77523030e-15 * T4) * + 0.0227205598345943; // species 38: HNO - result += - y[38] * - (+2.97925090e+00 + 1.74720295e-03 * T - 2.61832593e-07 * T2 + - 1.43698985e-11 * T3 - 3.86718320e-17 * T4 + 1.17505820e+04 * invT) * - 0.0322435029341588; + result += y[38] * + (+1.97925090e+00 + 3.49440590e-03 * T - 7.85497780e-07 * T2 + + 5.74795940e-11 * T3 - 1.93359160e-16 * T4) * + 0.0322435029341588; // species 39: CN - result += - y[39] * - (+3.74598050e+00 + 2.17253875e-05 * T + 9.90199467e-08 * T2 - - 1.71629515e-11 * T3 + 8.82683460e-16 * T4 + 5.15361880e+04 * invT) * - 0.0384349296640787; + result += y[39] * + (+2.74598050e+00 + 4.34507750e-05 * T + 2.97059840e-07 * T2 - + 6.86518060e-11 * T3 + 4.41341730e-15 * T4) * + 0.0384349296640787; // species 40: HCN - result += - y[40] * - (+3.80223920e+00 + 1.57321140e-03 * T - 3.54406167e-07 * T2 + - 4.15493925e-11 * T3 - 1.95995140e-15 * T4 + 1.44072920e+04 * invT) * - 0.0370014060534300; + result += y[40] * + (+2.80223920e+00 + 3.14642280e-03 * T - 1.06321850e-06 * T2 + + 1.66197570e-10 * T3 - 9.79975700e-15 * T4) * + 0.0370014060534300; // species 41: H2CN - result += - y[41] * - (+5.20970300e+00 + 1.48464555e-03 * T - 9.51863033e-08 * T2 - - 4.08887500e-11 * T3 + 6.08651780e-15 * T4 + 2.76771090e+04 * invT) * - 0.0356709709638296; + result += y[41] * + (+4.20970300e+00 + 2.96929110e-03 * T - 2.85558910e-07 * T2 - + 1.63555000e-10 * T3 + 3.04325890e-14 * T4) * + 0.0356709709638296; // species 42: HCNN - result += - y[42] * - (+5.89463620e+00 + 1.99479795e-03 * T - 5.32746000e-07 * T2 + - 7.31234875e-11 * T3 - 4.01893720e-15 * T4 + 5.34529410e+04 * invT) * - 0.0243706285185095; + result += y[42] * + (+4.89463620e+00 + 3.98959590e-03 * T - 1.59823800e-06 * T2 + + 2.92493950e-10 * T3 - 2.00946860e-14 * T4) * + 0.0243706285185095; // species 46: NCO - result += - y[46] * - (+5.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + - 3.69727450e-11 * T3 - 1.81955992e-15 * T4 + 1.40041230e+04 * invT) * - 0.0237998905205036; + result += y[46] * + (+4.15218450e+00 + 2.30517610e-03 * T - 8.80331530e-07 * T2 + + 1.47890980e-10 * T3 - 9.09779960e-15 * T4) * + 0.0237998905205036; // species 47: N2 - result += - y[47] * - (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + - 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[47] * + (+1.92664000e+00 + 1.48797680e-03 * T - 5.68476000e-07 * T2 + + 1.00970380e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; // species 49: C3H7 - result += - y[49] * - (+7.70269870e+00 + 8.02210150e-03 * T - 1.76110733e-06 * T2 + - 1.90746475e-10 * T3 - 7.87845680e-15 * T4 + 8.29843360e+03 * invT) * - 0.0232077792476038; + result += y[49] * + (+6.70269870e+00 + 1.60442030e-02 * T - 5.28332200e-06 * T2 + + 7.62985900e-10 * T3 - 3.93922840e-14 * T4) * + 0.0232077792476038; // species 50: C3H8 - result += - y[50] * - (+7.53413680e+00 + 9.43611950e-03 * T - 2.09061637e-06 * T2 + - 2.28689123e-10 * T3 - 9.56761380e-15 * T4 - 1.64675160e+04 * invT) * - 0.0226772796335352; + result += y[50] * + (+6.53413680e+00 + 1.88722390e-02 * T - 6.27184910e-06 * T2 + + 9.14756490e-10 * T3 - 4.78380690e-14 * T4) * + 0.0226772796335352; // species 51: CH2CHO - result += - y[51] * - (+5.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + - 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * - 0.0232315019165989; + result += y[51] * + (+4.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + + 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * + 0.0232315019165989; // species 52: CH3CHO - result += - y[52] * - (+5.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + - 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * - 0.0226999296302181; + result += y[52] * + (+4.40411080e+00 + 1.17230590e-02 * T - 4.22631370e-06 * T2 + + 6.83724510e-10 * T3 - 4.09848630e-14 * T4) * + 0.0226999296302181; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 43: HCNO - result += - y[43] * - (+2.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + - 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + 1.92990252e+04 * invT) * - 0.0232423009877978; + result += y[43] * + (+1.64727989e+00 + 1.27505342e-02 * T - 1.04794236e-05 * T2 + + 4.41432836e-09 * T3 - 7.57521466e-13 * T4) * + 0.0232423009877978; } else { // species 43: HCNO - result += - y[43] * - (+6.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + - 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + 1.79661339e+04 * invT) * - 0.0232423009877978; + result += y[43] * + (+5.59860456e+00 + 3.02778626e-03 * T - 1.07704346e-06 * T2 + + 1.71666528e-10 * T3 - 1.01439391e-14 * T4) * + 0.0232423009877978; } // species with midpoint at T=1368 kelvin if (T < 1368) { // species 44: HOCN - result += - y[44] * - (+3.78604952e+00 + 3.44333961e-03 * T - 1.07162621e-06 * T2 + - 1.29298942e-10 * T3 + 2.38721576e-15 * T4 - 2.82698400e+03 * invT) * - 0.0232423009877978; + result += y[44] * + (+2.78604952e+00 + 6.88667922e-03 * T - 3.21487864e-06 * T2 + + 5.17195767e-10 * T3 + 1.19360788e-14 * T4) * + 0.0232423009877978; } else { // species 44: HOCN - result += - y[44] * - (+5.89784885e+00 + 1.58394696e-03 * T - 3.72670213e-07 * T2 + - 4.43107860e-11 * T3 - 2.08678354e-15 * T4 - 3.70653331e+03 * invT) * - 0.0232423009877978; + result += y[44] * + (+4.89784885e+00 + 3.16789393e-03 * T - 1.11801064e-06 * T2 + + 1.77243144e-10 * T3 - 1.04339177e-14 * T4) * + 0.0232423009877978; } // species with midpoint at T=1478 kelvin if (T < 1478) { // species 45: HNCO - result += - y[45] * - (+3.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - - 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - 1.55873636e+04 * invT) * - 0.0232423009877978; + result += y[45] * + (+2.63096317e+00 + 7.30282357e-03 * T - 2.28050003e-06 * T2 - + 6.61271298e-10 * T3 + 3.62235752e-13 * T4) * + 0.0232423009877978; } else { // species 45: HNCO - result += - y[45] * - (+6.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + - 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT) * - 0.0232423009877978; + result += y[45] * + (+5.22395134e+00 + 3.17864004e-03 * T - 1.09378755e-06 * T2 + + 1.70735163e-10 * T3 - 9.95021955e-15 * T4) * + 0.0232423009877978; } // species with no change at a midpoint T // species 48: AR - result += - y[48] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * - 0.0250312891113892; - - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + result += y[48] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.0250312891113892; - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[53]; // temporary energy array + amrex::Real hml[53]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 53; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -5525,590 +5187,590 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: H2 result += y[0] * - (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + (+2.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * 0.4960317460317460; // species 1: H result += y[1] * - (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + (+2.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 2: O result += y[2] * - (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + (+3.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * 0.0625039064941559; // species 3: O2 result += y[3] * - (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + (+3.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * 0.0312519532470779; // species 4: OH result += y[4] * - (+2.99201543e+00 - 1.20065876e-03 * T + 1.53931280e-06 * T2 - + (+3.99201543e+00 - 1.20065876e-03 * T + 1.53931280e-06 * T2 - 9.70283332e-10 * T3 + 2.72822940e-13 * T4 + 3.61508056e+03 * invT) * 0.0587993179279120; // species 5: H2O result += y[5] * - (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + (+4.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * 0.0555092978073827; // species 6: HO2 result += y[6] * - (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * 0.0302975216627280; // species 7: H2O2 result += y[7] * - (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + (+4.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * 0.0293996589639560; // species 8: C result += y[8] * - (+1.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - + (+2.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - 1.83058722e-10 * T3 + 5.33042892e-14 * T4 + 8.54438832e+04 * invT) * 0.0832570144034635; // species 9: CH result += y[9] * - (+2.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + + (+3.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * 0.0768108149627468; // species 10: CH2 result += y[10] * - (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + (+3.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * 0.0712910814857061; // species 11: CH2(S) result += y[11] * - (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + (+4.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * 0.0712910814857061; // species 12: CH3 result += y[12] * - (+2.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - + (+3.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * 0.0665114732291320; // species 13: CH4 result += y[13] * - (+4.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - + (+5.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * 0.0623324814560868; // species 14: CO result += y[14] * - (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + (+3.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * 0.0357015351660121; // species 15: CO2 result += y[15] * - (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + (+2.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * 0.0227226249176305; // species 16: HCO result += y[16] * - (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + (+4.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * 0.0344613688055690; // species 17: CH2O result += y[17] * - (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + (+4.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * 0.0333044694598015; // species 18: CH2OH result += y[18] * - (+2.86388918e+00 + 2.79836152e-03 * T + 1.97757264e-06 * T2 - + (+3.86388918e+00 + 2.79836152e-03 * T + 1.97757264e-06 * T2 - 2.61330030e-09 * T3 + 8.73934556e-13 * T4 - 3.19391367e+03 * invT) * 0.0322227234645872; // species 19: CH3O result += y[19] * - (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - 1.84440900e-09 * T3 + 4.15122000e-13 * T4 + 9.78601100e+02 * invT) * 0.0322227234645872; // species 20: CH3OH result += y[20] * - (+4.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - + (+5.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * 0.0312090381374446; // species 21: C2H result += y[21] * - (+1.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + + (+2.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * 0.0399520575309628; // species 22: C2H2 result += y[22] * - (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + (+8.08681094e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * 0.0384054074813734; // species 23: C2H3 result += y[23] * - (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + (+3.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * 0.0369740442209569; // species 24: C2H4 result += y[24] * - (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + (+3.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * 0.0356455407428531; // species 25: C2H5 result += y[25] * - (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + (+4.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * 0.0344091941366733; // species 26: C2H6 result += y[26] * - (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + (+4.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * 0.0332557366145660; // species 27: HCCO result += y[27] * - (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + (+2.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * 0.0243730044602598; // species 28: CH2CO result += y[28] * - (+1.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + + (+2.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.04291804e+03 * invT) * 0.0237885672145967; // species 29: HCCOH result += y[29] * - (+2.42373300e-01 + 1.55361005e-02 * T - 1.69556213e-05 * T2 + + (+1.24237330e+00 + 1.55361005e-02 * T - 1.69556213e-05 * T2 + 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT) * 0.0237885672145967; // species 30: N result += y[30] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 5.61046370e+04 * invT) * 0.0713928749910759; // species 31: NH result += y[31] * - (+2.49290850e+00 + 1.55895990e-04 * T - 4.96349467e-07 * T2 + + (+3.49290850e+00 + 1.55895990e-04 * T - 4.96349467e-07 * T2 + 6.20411050e-10 * T3 - 2.07139340e-13 * T4 + 4.18806290e+04 * invT) * 0.0666000666000666; // species 32: NH2 result += y[32] * - (+3.20400290e+00 - 1.05306925e-03 * T + 2.36894493e-06 * T2 - + (+4.20400290e+00 - 1.05306925e-03 * T + 2.36894493e-06 * T2 - 1.40287992e-09 * T3 + 3.28814340e-13 * T4 + 2.18859100e+04 * invT) * 0.0624102852150034; // species 33: NH3 result += y[33] * - (+3.28602740e+00 - 2.33026150e-03 * T + 7.23950433e-06 * T2 - + (+4.28602740e+00 - 2.33026150e-03 * T + 7.23950433e-06 * T2 - 5.70222175e-09 * T3 + 1.65276092e-12 * T4 - 6.74172850e+03 * invT) * 0.0587164582232400; // species 34: NNH result += y[34] * - (+3.34469270e+00 - 2.42485360e-03 * T + 6.68648633e-06 * T2 - + (+4.34469270e+00 - 2.42485360e-03 * T + 6.68648633e-06 * T2 - 5.43161600e-09 * T3 + 1.58939078e-12 * T4 + 2.87919730e+04 * invT) * 0.0344566191165323; // species 35: NO result += y[35] * - (+3.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - + (+4.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + 9.84462300e+03 * invT) * 0.0333266679997334; // species 36: NO2 result += y[36] * - (+2.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - + (+3.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - 5.11885650e-09 * T3 + 1.56701128e-12 * T4 + 2.89661790e+03 * invT) * 0.0217367677426367; // species 37: N2O result += y[37] * - (+1.25715020e+00 + 5.65236400e-03 * T - 4.55710633e-06 * T2 + + (+2.25715020e+00 + 5.65236400e-03 * T - 4.55710633e-06 * T2 + 2.42049515e-09 * T3 - 5.86143640e-13 * T4 + 8.74177440e+03 * invT) * 0.0227205598345943; // species 38: HNO result += y[38] * - (+3.53349160e+00 - 2.83480855e-03 * T + 6.15773567e-06 * T2 - + (+4.53349160e+00 - 2.83480855e-03 * T + 6.15773567e-06 * T2 - 4.28427350e-09 * T3 + 1.10909146e-12 * T4 + 1.15482970e+04 * invT) * 0.0322435029341588; // species 39: CN result += y[39] * - (+2.61293510e+00 - 4.77756635e-04 * T + 7.14765900e-07 * T2 - + (+3.61293510e+00 - 4.77756635e-04 * T + 7.14765900e-07 * T2 - 7.87908075e-11 * T3 - 9.28607120e-14 * T4 + 5.17083400e+04 * invT) * 0.0384349296640787; // species 40: HCN result += y[40] * - (+1.25898860e+00 + 5.02558500e-03 * T - 4.45058767e-06 * T2 + + (+2.25898860e+00 + 5.02558500e-03 * T - 4.45058767e-06 * T2 + 2.52308725e-09 * T3 - 6.01780560e-13 * T4 + 1.47126330e+04 * invT) * 0.0370014060534300; // species 41: H2CN result += y[41] * - (+1.85166100e+00 + 2.84761655e-03 * T + 3.57046667e-07 * T2 - + (+2.85166100e+00 + 2.84761655e-03 * T + 3.57046667e-07 * T2 - 4.05653000e-10 * T3 - 4.70221620e-14 * T4 + 2.86378200e+04 * invT) * 0.0356709709638296; // species 42: HCNN result += y[42] * - (+1.52431940e+00 + 7.98030950e-03 * T - 6.27211800e-06 * T2 + + (+2.52431940e+00 + 7.98030950e-03 * T - 6.27211800e-06 * T2 + 3.03138500e-09 * T3 - 6.47147560e-13 * T4 + 5.42619840e+04 * invT) * 0.0243706285185095; // species 46: NCO result += y[46] * - (+1.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + + (+2.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + 1.20042410e-09 * T3 - 2.66271900e-13 * T4 + 1.46824770e+04 * invT) * 0.0237998905205036; // species 47: N2 result += y[47] * - (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * 0.0356964374955379; // species 49: C3H7 result += y[49] * - (+5.15518000e-02 + 1.29959900e-02 * T + 7.93351333e-07 * T2 - + (+1.05155180e+00 + 1.29959900e-02 * T + 7.93351333e-07 * T2 - 4.90239225e-09 * T3 + 1.87464940e-12 * T4 + 1.06318630e+04 * invT) * 0.0232077792476038; // species 50: C3H8 result += y[50] * - (-6.64461900e-02 + 1.32122895e-02 * T + 2.03532423e-06 * T2 - + (+9.33553810e-01 + 1.32122895e-02 * T + 2.03532423e-06 * T2 - 5.49437475e-09 * T3 + 1.90298506e-12 * T4 - 1.39585200e+04 * invT) * 0.0226772796335352; // species 51: CH2CHO result += y[51] * - (+2.40906200e+00 + 5.36928700e-03 * T + 6.30497333e-07 * T2 - + (+3.40906200e+00 + 5.36928700e-03 * T + 6.30497333e-07 * T2 - 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147660e+03 * invT) * 0.0232315019165989; // species 52: CH3CHO result += y[52] * - (+3.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - + (+4.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * 0.0226999296302181; } else { // species 0: H2 result += y[0] * - (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + (+3.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * 0.4960317460317460; // species 1: H result += y[1] * - (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + (+2.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * 0.9920634920634921; // species 2: O result += y[2] * - (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + (+2.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * 0.0625039064941559; // species 3: O2 result += y[3] * - (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + (+3.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * 0.0312519532470779; // species 4: OH result += y[4] * - (+2.09288767e+00 + 2.74214858e-04 * T + 4.21684093e-08 * T2 - + (+3.09288767e+00 + 2.74214858e-04 * T + 4.21684093e-08 * T2 - 2.19865389e-11 * T3 + 2.34824752e-15 * T4 + 3.85865700e+03 * invT) * 0.0587993179279120; // species 5: H2O result += y[5] * - (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + (+3.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * 0.0555092978073827; // species 6: HO2 result += y[6] * - (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * 0.0302975216627280; // species 7: H2O2 result += y[7] * - (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + (+4.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * 0.0293996589639560; // species 8: C result += y[8] * - (+1.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + + (+2.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + 9.35727573e-12 * T3 - 9.74555786e-16 * T4 + 8.54512953e+04 * invT) * 0.0832570144034635; // species 9: CH result += y[9] * - (+1.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - + (+2.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * 0.0768108149627468; // species 10: CH2 result += y[10] * - (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + (+2.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * 0.0712910814857061; // species 11: CH2(S) result += y[11] * - (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + (+2.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * 0.0712910814857061; // species 12: CH3 result += y[12] * - (+1.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + + (+2.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * 0.0665114732291320; // species 13: CH4 result += y[13] * - (-9.25148505e-01 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + + (+7.48514950e-02 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * 0.0623324814560868; // species 14: CO result += y[14] * - (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + (+2.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * 0.0357015351660121; // species 15: CO2 result += y[15] * - (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + (+3.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * 0.0227226249176305; // species 16: HCO result += y[16] * - (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + (+2.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * 0.0344613688055690; // species 17: CH2O result += y[17] * - (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + (+1.76069008e+00 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * 0.0333044694598015; // species 18: CH2OH result += y[18] * - (+2.69266569e+00 + 4.32288399e-03 * T - 1.25033707e-06 * T2 + + (+3.69266569e+00 + 4.32288399e-03 * T - 1.25033707e-06 * T2 + 1.96808659e-10 * T3 - 1.29710840e-14 * T4 - 3.24250627e+03 * invT) * 0.0322227234645872; // species 19: CH3O result += y[19] * - (+2.77079900e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + (+3.77079900e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832520e+02 * invT) * 0.0322227234645872; // species 20: CH3OH result += y[20] * - (+7.89707910e-01 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + + (+1.78970791e+00 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * 0.0312090381374446; // species 21: C2H result += y[21] * - (+2.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + + (+3.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * 0.0399520575309628; // species 22: C2H2 result += y[22] * - (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + (+4.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * 0.0384054074813734; // species 23: C2H3 result += y[23] * - (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + (+3.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * 0.0369740442209569; // species 24: C2H4 result += y[24] * - (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + (+2.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * 0.0356455407428531; // species 25: C2H5 result += y[25] * - (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + (+1.95465642e+00 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * 0.0344091941366733; // species 26: C2H6 result += y[26] * - (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + (+1.07188150e+00 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * 0.0332557366145660; // species 27: HCCO result += y[27] * - (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + (+5.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * 0.0243730044602598; // species 28: CH2CO result += y[28] * - (+3.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + + (+4.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.55105311e+03 * invT) * 0.0237885672145967; // species 29: HCCOH result += y[29] * - (+4.92382910e+00 + 3.39618000e-03 * T - 8.55285467e-07 * T2 + + (+5.92382910e+00 + 3.39618000e-03 * T - 8.55285467e-07 * T2 + 1.12469603e-10 * T3 - 5.98802020e-15 * T4 + 7.26462600e+03 * invT) * 0.0237885672145967; // species 30: N result += y[30] * - (+1.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + + (+2.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + 7.55656125e-12 * T3 - 4.07219640e-16 * T4 + 5.61337730e+04 * invT) * 0.0713928749910759; // species 31: NH result += y[31] * - (+1.78369280e+00 + 6.64921500e-04 * T - 1.41593490e-07 * T2 + + (+2.78369280e+00 + 6.64921500e-04 * T - 1.41593490e-07 * T2 + 1.95871253e-11 * T3 - 1.10088940e-15 * T4 + 4.21208480e+04 * invT) * 0.0666000666000666; // species 32: NH2 result += y[32] * - (+1.83474210e+00 + 1.60365410e-03 * T - 3.11302680e-07 * T2 + + (+2.83474210e+00 + 1.60365410e-03 * T - 3.11302680e-07 * T2 + 3.42573825e-11 * T3 - 1.58412288e-15 * T4 + 2.21719570e+04 * invT) * 0.0624102852150034; // species 33: NH3 result += y[33] * - (+1.63445210e+00 + 2.83312800e-03 * T - 5.75955867e-07 * T2 + + (+2.63445210e+00 + 2.83312800e-03 * T - 5.75955867e-07 * T2 + 5.96679025e-11 * T3 - 2.51575720e-15 * T4 - 6.54469580e+03 * invT) * 0.0587164582232400; // species 34: NNH result += y[34] * - (+2.76675440e+00 + 1.44575410e-03 * T - 3.47220667e-07 * T2 + + (+3.76675440e+00 + 1.44575410e-03 * T - 3.47220667e-07 * T2 + 4.21064850e-11 * T3 - 2.01837920e-15 * T4 + 2.86506970e+04 * invT) * 0.0344566191165323; // species 35: NO result += y[35] * - (+2.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + + (+3.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + 1.73644173e-11 * T3 - 8.06721980e-16 * T4 + 9.92097460e+03 * invT) * 0.0333266679997334; // species 36: NO2 result += y[36] * - (+3.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + + (+4.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + 3.93687750e-11 * T3 - 2.10217900e-15 * T4 + 2.31649830e+03 * invT) * 0.0217367677426367; // species 37: N2O result += y[37] * - (+3.82307290e+00 + 1.31351255e-03 * T - 3.19502913e-07 * T2 + + (+4.82307290e+00 + 1.31351255e-03 * T - 3.19502913e-07 * T2 + 4.00017800e-11 * T3 - 1.95504606e-15 * T4 + 8.07340480e+03 * invT) * 0.0227205598345943; // species 38: HNO result += y[38] * - (+1.97925090e+00 + 1.74720295e-03 * T - 2.61832593e-07 * T2 + + (+2.97925090e+00 + 1.74720295e-03 * T - 2.61832593e-07 * T2 + 1.43698985e-11 * T3 - 3.86718320e-17 * T4 + 1.17505820e+04 * invT) * 0.0322435029341588; // species 39: CN result += y[39] * - (+2.74598050e+00 + 2.17253875e-05 * T + 9.90199467e-08 * T2 - + (+3.74598050e+00 + 2.17253875e-05 * T + 9.90199467e-08 * T2 - 1.71629515e-11 * T3 + 8.82683460e-16 * T4 + 5.15361880e+04 * invT) * 0.0384349296640787; // species 40: HCN result += y[40] * - (+2.80223920e+00 + 1.57321140e-03 * T - 3.54406167e-07 * T2 + + (+3.80223920e+00 + 1.57321140e-03 * T - 3.54406167e-07 * T2 + 4.15493925e-11 * T3 - 1.95995140e-15 * T4 + 1.44072920e+04 * invT) * 0.0370014060534300; // species 41: H2CN result += y[41] * - (+4.20970300e+00 + 1.48464555e-03 * T - 9.51863033e-08 * T2 - + (+5.20970300e+00 + 1.48464555e-03 * T - 9.51863033e-08 * T2 - 4.08887500e-11 * T3 + 6.08651780e-15 * T4 + 2.76771090e+04 * invT) * 0.0356709709638296; // species 42: HCNN result += y[42] * - (+4.89463620e+00 + 1.99479795e-03 * T - 5.32746000e-07 * T2 + + (+5.89463620e+00 + 1.99479795e-03 * T - 5.32746000e-07 * T2 + 7.31234875e-11 * T3 - 4.01893720e-15 * T4 + 5.34529410e+04 * invT) * 0.0243706285185095; // species 46: NCO result += y[46] * - (+4.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + + (+5.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + 3.69727450e-11 * T3 - 1.81955992e-15 * T4 + 1.40041230e+04 * invT) * 0.0237998905205036; // species 47: N2 result += y[47] * - (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + (+2.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; // species 49: C3H7 result += y[49] * - (+6.70269870e+00 + 8.02210150e-03 * T - 1.76110733e-06 * T2 + + (+7.70269870e+00 + 8.02210150e-03 * T - 1.76110733e-06 * T2 + 1.90746475e-10 * T3 - 7.87845680e-15 * T4 + 8.29843360e+03 * invT) * 0.0232077792476038; // species 50: C3H8 result += y[50] * - (+6.53413680e+00 + 9.43611950e-03 * T - 2.09061637e-06 * T2 + + (+7.53413680e+00 + 9.43611950e-03 * T - 2.09061637e-06 * T2 + 2.28689123e-10 * T3 - 9.56761380e-15 * T4 - 1.64675160e+04 * invT) * 0.0226772796335352; // species 51: CH2CHO result += y[51] * - (+4.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + + (+5.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * 0.0232315019165989; // species 52: CH3CHO result += y[52] * - (+4.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + + (+5.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * 0.0226999296302181; } @@ -6118,14 +5780,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 43: HCNO result += y[43] * - (+1.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + + (+2.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + 1.92990252e+04 * invT) * 0.0232423009877978; } else { // species 43: HCNO result += y[43] * - (+5.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + + (+6.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + 1.79661339e+04 * invT) * 0.0232423009877978; } @@ -6135,14 +5797,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 44: HOCN result += y[44] * - (+2.78604952e+00 + 3.44333961e-03 * T - 1.07162621e-06 * T2 + + (+3.78604952e+00 + 3.44333961e-03 * T - 1.07162621e-06 * T2 + 1.29298942e-10 * T3 + 2.38721576e-15 * T4 - 2.82698400e+03 * invT) * 0.0232423009877978; } else { // species 44: HOCN result += y[44] * - (+4.89784885e+00 + 1.58394696e-03 * T - 3.72670213e-07 * T2 + + (+5.89784885e+00 + 1.58394696e-03 * T - 3.72670213e-07 * T2 + 4.43107860e-11 * T3 - 2.08678354e-15 * T4 - 3.70653331e+03 * invT) * 0.0232423009877978; } @@ -6152,14 +5814,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 45: HNCO result += y[45] * - (+2.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - + (+3.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - 1.55873636e+04 * invT) * 0.0232423009877978; } else { // species 45: HNCO result += y[45] * - (+5.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + + (+6.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT) * 0.0232423009877978; } @@ -6168,9820 +5830,10158 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 48: AR result += y[48] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * 0.0250312891113892; const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[53]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[53]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 53; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); - } - - sbml = result * 8.31446261815324e+07; -} - -// get mixture entropy in mass units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) -{ - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[53]; // temporary storage - amrex::Real x[53]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 53; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (2.016000 * YOW); - x[1] = y[1] / (1.008000 * YOW); - x[2] = y[2] / (15.999000 * YOW); - x[3] = y[3] / (31.998000 * YOW); - x[4] = y[4] / (17.007000 * YOW); - x[5] = y[5] / (18.015000 * YOW); - x[6] = y[6] / (33.006000 * YOW); - x[7] = y[7] / (34.014000 * YOW); - x[8] = y[8] / (12.011000 * YOW); - x[9] = y[9] / (13.019000 * YOW); - x[10] = y[10] / (14.027000 * YOW); - x[11] = y[11] / (14.027000 * YOW); - x[12] = y[12] / (15.035000 * YOW); - x[13] = y[13] / (16.043000 * YOW); - x[14] = y[14] / (28.010000 * YOW); - x[15] = y[15] / (44.009000 * YOW); - x[16] = y[16] / (29.018000 * YOW); - x[17] = y[17] / (30.026000 * YOW); - x[18] = y[18] / (31.034000 * YOW); - x[19] = y[19] / (31.034000 * YOW); - x[20] = y[20] / (32.042000 * YOW); - x[21] = y[21] / (25.030000 * YOW); - x[22] = y[22] / (26.038000 * YOW); - x[23] = y[23] / (27.046000 * YOW); - x[24] = y[24] / (28.054000 * YOW); - x[25] = y[25] / (29.062000 * YOW); - x[26] = y[26] / (30.070000 * YOW); - x[27] = y[27] / (41.029000 * YOW); - x[28] = y[28] / (42.037000 * YOW); - x[29] = y[29] / (42.037000 * YOW); - x[30] = y[30] / (14.007000 * YOW); - x[31] = y[31] / (15.015000 * YOW); - x[32] = y[32] / (16.023000 * YOW); - x[33] = y[33] / (17.031000 * YOW); - x[34] = y[34] / (29.022000 * YOW); - x[35] = y[35] / (30.006000 * YOW); - x[36] = y[36] / (46.005000 * YOW); - x[37] = y[37] / (44.013000 * YOW); - x[38] = y[38] / (31.014000 * YOW); - x[39] = y[39] / (26.018000 * YOW); - x[40] = y[40] / (27.026000 * YOW); - x[41] = y[41] / (28.034000 * YOW); - x[42] = y[42] / (41.033000 * YOW); - x[43] = y[43] / (43.025000 * YOW); - x[44] = y[44] / (43.025000 * YOW); - x[45] = y[45] / (43.025000 * YOW); - x[46] = y[46] / (42.017000 * YOW); - x[47] = y[47] / (28.014000 * YOW); - x[48] = y[48] / (39.950000 * YOW); - x[49] = y[49] / (43.089000 * YOW); - x[50] = y[50] / (44.097000 * YOW); - x[51] = y[51] / (43.045000 * YOW); - x[52] = y[52] / (44.053000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 53; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; -} -// get temperature given internal energy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; - } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); - } - for (int i = 0; i < maxiter; ++i) { - CKUBMS(t1, y, e1); - CKCVBS(t1, y, cv); - dt = (e - e1) / cv; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; + ubml = result * RT; } -// get temperature given enthalpy in mass units and mass fracs +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_HY( - const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real h1, hmin, hmax, cp, t1, dt; - CKHBMS(tmin, y, hmin); - CKHBMS(tmax, y, hmax); - if (h < hmin) { - // Linear Extrapolation below tmin - CKCPBS(tmin, y, cp); - t = tmin - (hmin - h) / cp; - ierr = 1; - return; - } - if (h > hmax) { - // Linear Extrapolation above tmax - CKCPBS(tmax, y, cp); - t = tmax - (hmax - h) / cp; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); - } - for (int i = 0; i < maxiter; ++i) { - CKHBMS(t1, y, h1); - CKCPBS(t1, y, cp); - dt = (h - h1) / cp; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} - -// Compute P = rhoRT/W(x) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPX( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& P) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 2.016000; // H2 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 12.011000; // C - XW += x[9] * 13.019000; // CH - XW += x[10] * 14.027000; // CH2 - XW += x[11] * 14.027000; // CH2(S) - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 16.043000; // CH4 - XW += x[14] * 28.010000; // CO - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH2OH - XW += x[19] * 31.034000; // CH3O - XW += x[20] * 32.042000; // CH3OH - XW += x[21] * 25.030000; // C2H - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 27.046000; // C2H3 - XW += x[24] * 28.054000; // C2H4 - XW += x[25] * 29.062000; // C2H5 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 42.037000; // CH2CO - XW += x[29] * 42.037000; // HCCOH - XW += x[30] * 14.007000; // N - XW += x[31] * 15.015000; // NH - XW += x[32] * 16.023000; // NH2 - XW += x[33] * 17.031000; // NH3 - XW += x[34] * 29.022000; // NNH - XW += x[35] * 30.006000; // NO - XW += x[36] * 46.005000; // NO2 - XW += x[37] * 44.013000; // N2O - XW += x[38] * 31.014000; // HNO - XW += x[39] * 26.018000; // CN - XW += x[40] * 27.026000; // HCN - XW += x[41] * 28.034000; // H2CN - XW += x[42] * 41.033000; // HCNN - XW += x[43] * 43.025000; // HCNO - XW += x[44] * 43.025000; // HOCN - XW += x[45] * 43.025000; // HNCO - XW += x[46] * 42.017000; // NCO - XW += x[47] * 28.014000; // N2 - XW += x[48] * 39.950000; // AR - XW += x[49] * 43.089000; // C3H7 - XW += x[50] * 44.097000; // C3H8 - XW += x[51] * 43.045000; // CH2CHO - XW += x[52] * 44.053000; // CH3CHO - P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(y) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPY( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& P) -{ - amrex::Real YOW = 0; // for computing mean MW - - for (int i = 0; i < 53; i++) { - YOW += y[i] * imw(i); - } - P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(c) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPC( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& P) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 2.016000; // H2 - W += c[1] * 1.008000; // H - W += c[2] * 15.999000; // O - W += c[3] * 31.998000; // O2 - W += c[4] * 17.007000; // OH - W += c[5] * 18.015000; // H2O - W += c[6] * 33.006000; // HO2 - W += c[7] * 34.014000; // H2O2 - W += c[8] * 12.011000; // C - W += c[9] * 13.019000; // CH - W += c[10] * 14.027000; // CH2 - W += c[11] * 14.027000; // CH2(S) - W += c[12] * 15.035000; // CH3 - W += c[13] * 16.043000; // CH4 - W += c[14] * 28.010000; // CO - W += c[15] * 44.009000; // CO2 - W += c[16] * 29.018000; // HCO - W += c[17] * 30.026000; // CH2O - W += c[18] * 31.034000; // CH2OH - W += c[19] * 31.034000; // CH3O - W += c[20] * 32.042000; // CH3OH - W += c[21] * 25.030000; // C2H - W += c[22] * 26.038000; // C2H2 - W += c[23] * 27.046000; // C2H3 - W += c[24] * 28.054000; // C2H4 - W += c[25] * 29.062000; // C2H5 - W += c[26] * 30.070000; // C2H6 - W += c[27] * 41.029000; // HCCO - W += c[28] * 42.037000; // CH2CO - W += c[29] * 42.037000; // HCCOH - W += c[30] * 14.007000; // N - W += c[31] * 15.015000; // NH - W += c[32] * 16.023000; // NH2 - W += c[33] * 17.031000; // NH3 - W += c[34] * 29.022000; // NNH - W += c[35] * 30.006000; // NO - W += c[36] * 46.005000; // NO2 - W += c[37] * 44.013000; // N2O - W += c[38] * 31.014000; // HNO - W += c[39] * 26.018000; // CN - W += c[40] * 27.026000; // HCN - W += c[41] * 28.034000; // H2CN - W += c[42] * 41.033000; // HCNN - W += c[43] * 43.025000; // HCNO - W += c[44] * 43.025000; // HOCN - W += c[45] * 43.025000; // HNCO - W += c[46] * 42.017000; // NCO - W += c[47] * 28.014000; // N2 - W += c[48] * 39.950000; // AR - W += c[49] * 43.089000; // C3H7 - W += c[50] * 44.097000; // C3H8 - W += c[51] * 43.045000; // CH2CHO - W += c[52] * 44.053000; // CH3CHO - - for (int id = 0; id < 53; ++id) { - sumC += c[id]; - } - P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W -} - -// Compute rho = PW(x)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOX( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& rho) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 2.016000; // H2 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 12.011000; // C - XW += x[9] * 13.019000; // CH - XW += x[10] * 14.027000; // CH2 - XW += x[11] * 14.027000; // CH2(S) - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 16.043000; // CH4 - XW += x[14] * 28.010000; // CO - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH2OH - XW += x[19] * 31.034000; // CH3O - XW += x[20] * 32.042000; // CH3OH - XW += x[21] * 25.030000; // C2H - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 27.046000; // C2H3 - XW += x[24] * 28.054000; // C2H4 - XW += x[25] * 29.062000; // C2H5 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 42.037000; // CH2CO - XW += x[29] * 42.037000; // HCCOH - XW += x[30] * 14.007000; // N - XW += x[31] * 15.015000; // NH - XW += x[32] * 16.023000; // NH2 - XW += x[33] * 17.031000; // NH3 - XW += x[34] * 29.022000; // NNH - XW += x[35] * 30.006000; // NO - XW += x[36] * 46.005000; // NO2 - XW += x[37] * 44.013000; // N2O - XW += x[38] * 31.014000; // HNO - XW += x[39] * 26.018000; // CN - XW += x[40] * 27.026000; // HCN - XW += x[41] * 28.034000; // H2CN - XW += x[42] * 41.033000; // HCNN - XW += x[43] * 43.025000; // HCNO - XW += x[44] * 43.025000; // HOCN - XW += x[45] * 43.025000; // HNCO - XW += x[46] * 42.017000; // NCO - XW += x[47] * 28.014000; // N2 - XW += x[48] * 39.950000; // AR - XW += x[49] * 43.089000; // C3H7 - XW += x[50] * 44.097000; // C3H8 - XW += x[51] * 43.045000; // CH2CHO - XW += x[52] * 44.053000; // CH3CHO - rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) -} - -// Compute rho = P*W(y)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOY( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& rho) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 53; i++) { - YOW += y[i] * imw(i); - } - - rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) -} - -// Compute rho = P*W(c)/(R*T) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOC( - const amrex::Real P, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& rho) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 2.016000; // H2 - W += c[1] * 1.008000; // H - W += c[2] * 15.999000; // O - W += c[3] * 31.998000; // O2 - W += c[4] * 17.007000; // OH - W += c[5] * 18.015000; // H2O - W += c[6] * 33.006000; // HO2 - W += c[7] * 34.014000; // H2O2 - W += c[8] * 12.011000; // C - W += c[9] * 13.019000; // CH - W += c[10] * 14.027000; // CH2 - W += c[11] * 14.027000; // CH2(S) - W += c[12] * 15.035000; // CH3 - W += c[13] * 16.043000; // CH4 - W += c[14] * 28.010000; // CO - W += c[15] * 44.009000; // CO2 - W += c[16] * 29.018000; // HCO - W += c[17] * 30.026000; // CH2O - W += c[18] * 31.034000; // CH2OH - W += c[19] * 31.034000; // CH3O - W += c[20] * 32.042000; // CH3OH - W += c[21] * 25.030000; // C2H - W += c[22] * 26.038000; // C2H2 - W += c[23] * 27.046000; // C2H3 - W += c[24] * 28.054000; // C2H4 - W += c[25] * 29.062000; // C2H5 - W += c[26] * 30.070000; // C2H6 - W += c[27] * 41.029000; // HCCO - W += c[28] * 42.037000; // CH2CO - W += c[29] * 42.037000; // HCCOH - W += c[30] * 14.007000; // N - W += c[31] * 15.015000; // NH - W += c[32] * 16.023000; // NH2 - W += c[33] * 17.031000; // NH3 - W += c[34] * 29.022000; // NNH - W += c[35] * 30.006000; // NO - W += c[36] * 46.005000; // NO2 - W += c[37] * 44.013000; // N2O - W += c[38] * 31.014000; // HNO - W += c[39] * 26.018000; // CN - W += c[40] * 27.026000; // HCN - W += c[41] * 28.034000; // H2CN - W += c[42] * 41.033000; // HCNN - W += c[43] * 43.025000; // HCNO - W += c[44] * 43.025000; // HOCN - W += c[45] * 43.025000; // HNCO - W += c[46] * 42.017000; // NCO - W += c[47] * 28.014000; // N2 - W += c[48] * 39.950000; // AR - W += c[49] * 43.089000; // C3H7 - W += c[50] * 44.097000; // C3H8 - W += c[51] * 43.045000; // CH2CHO - W += c[52] * 44.053000; // CH3CHO - - for (int id = 0; id < 53; ++id) { - sumC += c[id]; - } - rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) -} - -// get molecular weight for all species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWT(amrex::Real wt[]) -{ - get_mw(wt); -} - -// given y[species]: mass fractions -// s mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWY(const amrex::Real y[], amrex::Real& wtm) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 53; i++) { - YOW += y[i] * imw(i); - } - - wtm = 1.0 / YOW; -} - -// given x[species]: mole fractions -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWX(const amrex::Real x[], amrex::Real& wtm) -{ - amrex::Real XW = 0; // see Eq 4 in CK Manual - XW += x[0] * 2.016000; // H2 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 12.011000; // C - XW += x[9] * 13.019000; // CH - XW += x[10] * 14.027000; // CH2 - XW += x[11] * 14.027000; // CH2(S) - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 16.043000; // CH4 - XW += x[14] * 28.010000; // CO - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH2OH - XW += x[19] * 31.034000; // CH3O - XW += x[20] * 32.042000; // CH3OH - XW += x[21] * 25.030000; // C2H - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 27.046000; // C2H3 - XW += x[24] * 28.054000; // C2H4 - XW += x[25] * 29.062000; // C2H5 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 42.037000; // CH2CO - XW += x[29] * 42.037000; // HCCOH - XW += x[30] * 14.007000; // N - XW += x[31] * 15.015000; // NH - XW += x[32] * 16.023000; // NH2 - XW += x[33] * 17.031000; // NH3 - XW += x[34] * 29.022000; // NNH - XW += x[35] * 30.006000; // NO - XW += x[36] * 46.005000; // NO2 - XW += x[37] * 44.013000; // N2O - XW += x[38] * 31.014000; // HNO - XW += x[39] * 26.018000; // CN - XW += x[40] * 27.026000; // HCN - XW += x[41] * 28.034000; // H2CN - XW += x[42] * 41.033000; // HCNN - XW += x[43] * 43.025000; // HCNO - XW += x[44] * 43.025000; // HOCN - XW += x[45] * 43.025000; // HNCO - XW += x[46] * 42.017000; // NCO - XW += x[47] * 28.014000; // N2 - XW += x[48] * 39.950000; // AR - XW += x[49] * 43.089000; // C3H7 - XW += x[50] * 44.097000; // C3H8 - XW += x[51] * 43.045000; // CH2CHO - XW += x[52] * 44.053000; // CH3CHO - wtm = XW; -} - -// given c[species]: molar concentration -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWC(const amrex::Real c[], amrex::Real& wtm) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 2.016000; // H2 - W += c[1] * 1.008000; // H - W += c[2] * 15.999000; // O - W += c[3] * 31.998000; // O2 - W += c[4] * 17.007000; // OH - W += c[5] * 18.015000; // H2O - W += c[6] * 33.006000; // HO2 - W += c[7] * 34.014000; // H2O2 - W += c[8] * 12.011000; // C - W += c[9] * 13.019000; // CH - W += c[10] * 14.027000; // CH2 - W += c[11] * 14.027000; // CH2(S) - W += c[12] * 15.035000; // CH3 - W += c[13] * 16.043000; // CH4 - W += c[14] * 28.010000; // CO - W += c[15] * 44.009000; // CO2 - W += c[16] * 29.018000; // HCO - W += c[17] * 30.026000; // CH2O - W += c[18] * 31.034000; // CH2OH - W += c[19] * 31.034000; // CH3O - W += c[20] * 32.042000; // CH3OH - W += c[21] * 25.030000; // C2H - W += c[22] * 26.038000; // C2H2 - W += c[23] * 27.046000; // C2H3 - W += c[24] * 28.054000; // C2H4 - W += c[25] * 29.062000; // C2H5 - W += c[26] * 30.070000; // C2H6 - W += c[27] * 41.029000; // HCCO - W += c[28] * 42.037000; // CH2CO - W += c[29] * 42.037000; // HCCOH - W += c[30] * 14.007000; // N - W += c[31] * 15.015000; // NH - W += c[32] * 16.023000; // NH2 - W += c[33] * 17.031000; // NH3 - W += c[34] * 29.022000; // NNH - W += c[35] * 30.006000; // NO - W += c[36] * 46.005000; // NO2 - W += c[37] * 44.013000; // N2O - W += c[38] * 31.014000; // HNO - W += c[39] * 26.018000; // CN - W += c[40] * 27.026000; // HCN - W += c[41] * 28.034000; // H2CN - W += c[42] * 41.033000; // HCNN - W += c[43] * 43.025000; // HCNO - W += c[44] * 43.025000; // HOCN - W += c[45] * 43.025000; // HNCO - W += c[46] * 42.017000; // NCO - W += c[47] * 28.014000; // N2 - W += c[48] * 39.950000; // AR - W += c[49] * 43.089000; // C3H7 - W += c[50] * 44.097000; // C3H8 - W += c[51] * 43.045000; // CH2CHO - W += c[52] * 44.053000; // CH3CHO - - for (int id = 0; id < 53; ++id) { - sumC += c[id]; - } - // CK provides no guard against division by zero - wtm = W / sumC; -} - -// get Cp/R as a function of T -// for all species (Eq 19) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPOR(const amrex::Real T, amrex::Real cpor[]) -{ - cp_R(cpor, T); -} - -// get H/RT as a function of T -// for all species (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHORT(const amrex::Real T, amrex::Real hort[]) -{ - speciesEnthalpy(hort, T); -} - -// get S/R as a function of T -// for all species (Eq 21) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSOR(const amrex::Real T, amrex::Real sor[]) -{ - speciesEntropy(sor, T); -} - -// convert y[species] (mass fracs) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTX(const amrex::Real y[], amrex::Real x[]) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 53; i++) { - YOW += y[i] * imw(i); - } - - amrex::Real YOWINV = 1.0 / YOW; - - for (int i = 0; i < 53; i++) { - x[i] = y[i] * imw(i) * YOWINV; - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real c[]) -{ - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 53; i++) { - c[i] = y[i] * imw(i); - } - for (int i = 0; i < 53; i++) { - YOW += c[i]; - } - - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // Now compute conversion - - for (int i = 0; i < 53; i++) { - c[i] = PWORT * y[i] * imw(i); - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCR( - const amrex::Real rho, - amrex::Real /*T*/, - const amrex::Real y[], - amrex::Real c[]) -{ - - for (int i = 0; i < 53; i++) { - c[i] = rho * y[i] * imw(i); - } -} - -// convert x[species] (mole fracs) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTY(const amrex::Real x[], amrex::Real y[]) -{ - amrex::Real XW = 0; // See Eq 4, 9 in CK Manual - // Compute mean molecular wt first - XW += x[0] * 2.016000; // H2 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 12.011000; // C - XW += x[9] * 13.019000; // CH - XW += x[10] * 14.027000; // CH2 - XW += x[11] * 14.027000; // CH2(S) - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 16.043000; // CH4 - XW += x[14] * 28.010000; // CO - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH2OH - XW += x[19] * 31.034000; // CH3O - XW += x[20] * 32.042000; // CH3OH - XW += x[21] * 25.030000; // C2H - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 27.046000; // C2H3 - XW += x[24] * 28.054000; // C2H4 - XW += x[25] * 29.062000; // C2H5 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 42.037000; // CH2CO - XW += x[29] * 42.037000; // HCCOH - XW += x[30] * 14.007000; // N - XW += x[31] * 15.015000; // NH - XW += x[32] * 16.023000; // NH2 - XW += x[33] * 17.031000; // NH3 - XW += x[34] * 29.022000; // NNH - XW += x[35] * 30.006000; // NO - XW += x[36] * 46.005000; // NO2 - XW += x[37] * 44.013000; // N2O - XW += x[38] * 31.014000; // HNO - XW += x[39] * 26.018000; // CN - XW += x[40] * 27.026000; // HCN - XW += x[41] * 28.034000; // H2CN - XW += x[42] * 41.033000; // HCNN - XW += x[43] * 43.025000; // HCNO - XW += x[44] * 43.025000; // HOCN - XW += x[45] * 43.025000; // HNCO - XW += x[46] * 42.017000; // NCO - XW += x[47] * 28.014000; // N2 - XW += x[48] * 39.950000; // AR - XW += x[49] * 43.089000; // C3H7 - XW += x[50] * 44.097000; // C3H8 - XW += x[51] * 43.045000; // CH2CHO - XW += x[52] * 44.053000; // CH3CHO - // Now compute conversion - amrex::Real XWinv = 1.0 / XW; - y[0] = x[0] * 2.016000 * XWinv; - y[1] = x[1] * 1.008000 * XWinv; - y[2] = x[2] * 15.999000 * XWinv; - y[3] = x[3] * 31.998000 * XWinv; - y[4] = x[4] * 17.007000 * XWinv; - y[5] = x[5] * 18.015000 * XWinv; - y[6] = x[6] * 33.006000 * XWinv; - y[7] = x[7] * 34.014000 * XWinv; - y[8] = x[8] * 12.011000 * XWinv; - y[9] = x[9] * 13.019000 * XWinv; - y[10] = x[10] * 14.027000 * XWinv; - y[11] = x[11] * 14.027000 * XWinv; - y[12] = x[12] * 15.035000 * XWinv; - y[13] = x[13] * 16.043000 * XWinv; - y[14] = x[14] * 28.010000 * XWinv; - y[15] = x[15] * 44.009000 * XWinv; - y[16] = x[16] * 29.018000 * XWinv; - y[17] = x[17] * 30.026000 * XWinv; - y[18] = x[18] * 31.034000 * XWinv; - y[19] = x[19] * 31.034000 * XWinv; - y[20] = x[20] * 32.042000 * XWinv; - y[21] = x[21] * 25.030000 * XWinv; - y[22] = x[22] * 26.038000 * XWinv; - y[23] = x[23] * 27.046000 * XWinv; - y[24] = x[24] * 28.054000 * XWinv; - y[25] = x[25] * 29.062000 * XWinv; - y[26] = x[26] * 30.070000 * XWinv; - y[27] = x[27] * 41.029000 * XWinv; - y[28] = x[28] * 42.037000 * XWinv; - y[29] = x[29] * 42.037000 * XWinv; - y[30] = x[30] * 14.007000 * XWinv; - y[31] = x[31] * 15.015000 * XWinv; - y[32] = x[32] * 16.023000 * XWinv; - y[33] = x[33] * 17.031000 * XWinv; - y[34] = x[34] * 29.022000 * XWinv; - y[35] = x[35] * 30.006000 * XWinv; - y[36] = x[36] * 46.005000 * XWinv; - y[37] = x[37] * 44.013000 * XWinv; - y[38] = x[38] * 31.014000 * XWinv; - y[39] = x[39] * 26.018000 * XWinv; - y[40] = x[40] * 27.026000 * XWinv; - y[41] = x[41] * 28.034000 * XWinv; - y[42] = x[42] * 41.033000 * XWinv; - y[43] = x[43] * 43.025000 * XWinv; - y[44] = x[44] * 43.025000 * XWinv; - y[45] = x[45] * 43.025000 * XWinv; - y[46] = x[46] * 42.017000 * XWinv; - y[47] = x[47] * 28.014000 * XWinv; - y[48] = x[48] * 39.950000 * XWinv; - y[49] = x[49] * 43.089000 * XWinv; - y[50] = x[50] * 44.097000 * XWinv; - y[51] = x[51] * 43.045000 * XWinv; - y[52] = x[52] * 44.053000 * XWinv; -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT - - // Compute conversion, see Eq 10 - for (int id = 0; id < 53; ++id) { - c[id] = x[id] * PORT; - } -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCR( - const amrex::Real rho, - const amrex::Real /*T*/, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 2.016000; // H2 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 12.011000; // C - XW += x[9] * 13.019000; // CH - XW += x[10] * 14.027000; // CH2 - XW += x[11] * 14.027000; // CH2(S) - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 16.043000; // CH4 - XW += x[14] * 28.010000; // CO - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH2OH - XW += x[19] * 31.034000; // CH3O - XW += x[20] * 32.042000; // CH3OH - XW += x[21] * 25.030000; // C2H - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 27.046000; // C2H3 - XW += x[24] * 28.054000; // C2H4 - XW += x[25] * 29.062000; // C2H5 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 42.037000; // CH2CO - XW += x[29] * 42.037000; // HCCOH - XW += x[30] * 14.007000; // N - XW += x[31] * 15.015000; // NH - XW += x[32] * 16.023000; // NH2 - XW += x[33] * 17.031000; // NH3 - XW += x[34] * 29.022000; // NNH - XW += x[35] * 30.006000; // NO - XW += x[36] * 46.005000; // NO2 - XW += x[37] * 44.013000; // N2O - XW += x[38] * 31.014000; // HNO - XW += x[39] * 26.018000; // CN - XW += x[40] * 27.026000; // HCN - XW += x[41] * 28.034000; // H2CN - XW += x[42] * 41.033000; // HCNN - XW += x[43] * 43.025000; // HCNO - XW += x[44] * 43.025000; // HOCN - XW += x[45] * 43.025000; // HNCO - XW += x[46] * 42.017000; // NCO - XW += x[47] * 28.014000; // N2 - XW += x[48] * 39.950000; // AR - XW += x[49] * 43.089000; // C3H7 - XW += x[50] * 44.097000; // C3H8 - XW += x[51] * 43.045000; // CH2CHO - XW += x[52] * 44.053000; // CH3CHO - ROW = rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 53; ++id) { - c[id] = x[id] * ROW; - } -} - -// convert c[species] (molar conc) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTX(const amrex::Real c[], amrex::Real x[]) -{ - amrex::Real sumC = 0; - - // compute sum of c - for (int id = 0; id < 53; ++id) { - sumC += c[id]; - } - - // See Eq 13 - amrex::Real sumCinv = 1.0 / sumC; - for (int id = 0; id < 53; ++id) { - x[id] = c[id] * sumCinv; - } -} - -// convert c[species] (molar conc) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTY(const amrex::Real c[], amrex::Real y[]) -{ - amrex::Real CW = 0; // See Eq 12 in CK Manual - // compute denominator in eq 12 first - CW += c[0] * 2.016000; // H2 - CW += c[1] * 1.008000; // H - CW += c[2] * 15.999000; // O - CW += c[3] * 31.998000; // O2 - CW += c[4] * 17.007000; // OH - CW += c[5] * 18.015000; // H2O - CW += c[6] * 33.006000; // HO2 - CW += c[7] * 34.014000; // H2O2 - CW += c[8] * 12.011000; // C - CW += c[9] * 13.019000; // CH - CW += c[10] * 14.027000; // CH2 - CW += c[11] * 14.027000; // CH2(S) - CW += c[12] * 15.035000; // CH3 - CW += c[13] * 16.043000; // CH4 - CW += c[14] * 28.010000; // CO - CW += c[15] * 44.009000; // CO2 - CW += c[16] * 29.018000; // HCO - CW += c[17] * 30.026000; // CH2O - CW += c[18] * 31.034000; // CH2OH - CW += c[19] * 31.034000; // CH3O - CW += c[20] * 32.042000; // CH3OH - CW += c[21] * 25.030000; // C2H - CW += c[22] * 26.038000; // C2H2 - CW += c[23] * 27.046000; // C2H3 - CW += c[24] * 28.054000; // C2H4 - CW += c[25] * 29.062000; // C2H5 - CW += c[26] * 30.070000; // C2H6 - CW += c[27] * 41.029000; // HCCO - CW += c[28] * 42.037000; // CH2CO - CW += c[29] * 42.037000; // HCCOH - CW += c[30] * 14.007000; // N - CW += c[31] * 15.015000; // NH - CW += c[32] * 16.023000; // NH2 - CW += c[33] * 17.031000; // NH3 - CW += c[34] * 29.022000; // NNH - CW += c[35] * 30.006000; // NO - CW += c[36] * 46.005000; // NO2 - CW += c[37] * 44.013000; // N2O - CW += c[38] * 31.014000; // HNO - CW += c[39] * 26.018000; // CN - CW += c[40] * 27.026000; // HCN - CW += c[41] * 28.034000; // H2CN - CW += c[42] * 41.033000; // HCNN - CW += c[43] * 43.025000; // HCNO - CW += c[44] * 43.025000; // HOCN - CW += c[45] * 43.025000; // HNCO - CW += c[46] * 42.017000; // NCO - CW += c[47] * 28.014000; // N2 - CW += c[48] * 39.950000; // AR - CW += c[49] * 43.089000; // C3H7 - CW += c[50] * 44.097000; // C3H8 - CW += c[51] * 43.045000; // CH2CHO - CW += c[52] * 44.053000; // CH3CHO - // Now compute conversion - amrex::Real CWinv = 1.0 / CW; - y[0] = c[0] * 2.016000 * CWinv; - y[1] = c[1] * 1.008000 * CWinv; - y[2] = c[2] * 15.999000 * CWinv; - y[3] = c[3] * 31.998000 * CWinv; - y[4] = c[4] * 17.007000 * CWinv; - y[5] = c[5] * 18.015000 * CWinv; - y[6] = c[6] * 33.006000 * CWinv; - y[7] = c[7] * 34.014000 * CWinv; - y[8] = c[8] * 12.011000 * CWinv; - y[9] = c[9] * 13.019000 * CWinv; - y[10] = c[10] * 14.027000 * CWinv; - y[11] = c[11] * 14.027000 * CWinv; - y[12] = c[12] * 15.035000 * CWinv; - y[13] = c[13] * 16.043000 * CWinv; - y[14] = c[14] * 28.010000 * CWinv; - y[15] = c[15] * 44.009000 * CWinv; - y[16] = c[16] * 29.018000 * CWinv; - y[17] = c[17] * 30.026000 * CWinv; - y[18] = c[18] * 31.034000 * CWinv; - y[19] = c[19] * 31.034000 * CWinv; - y[20] = c[20] * 32.042000 * CWinv; - y[21] = c[21] * 25.030000 * CWinv; - y[22] = c[22] * 26.038000 * CWinv; - y[23] = c[23] * 27.046000 * CWinv; - y[24] = c[24] * 28.054000 * CWinv; - y[25] = c[25] * 29.062000 * CWinv; - y[26] = c[26] * 30.070000 * CWinv; - y[27] = c[27] * 41.029000 * CWinv; - y[28] = c[28] * 42.037000 * CWinv; - y[29] = c[29] * 42.037000 * CWinv; - y[30] = c[30] * 14.007000 * CWinv; - y[31] = c[31] * 15.015000 * CWinv; - y[32] = c[32] * 16.023000 * CWinv; - y[33] = c[33] * 17.031000 * CWinv; - y[34] = c[34] * 29.022000 * CWinv; - y[35] = c[35] * 30.006000 * CWinv; - y[36] = c[36] * 46.005000 * CWinv; - y[37] = c[37] * 44.013000 * CWinv; - y[38] = c[38] * 31.014000 * CWinv; - y[39] = c[39] * 26.018000 * CWinv; - y[40] = c[40] * 27.026000 * CWinv; - y[41] = c[41] * 28.034000 * CWinv; - y[42] = c[42] * 41.033000 * CWinv; - y[43] = c[43] * 43.025000 * CWinv; - y[44] = c[44] * 43.025000 * CWinv; - y[45] = c[45] * 43.025000 * CWinv; - y[46] = c[46] * 42.017000 * CWinv; - y[47] = c[47] * 28.014000 * CWinv; - y[48] = c[48] * 39.950000 * CWinv; - y[49] = c[49] * 43.089000 * CWinv; - y[50] = c[50] * 44.097000 * CWinv; - y[51] = c[51] * 43.045000 * CWinv; - y[52] = c[52] * 44.053000 * CWinv; -} - -// get specific heat at constant volume as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVML(const amrex::Real T, amrex::Real cvml[]) -{ - cv_R(cvml, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - cvml[id] *= 8.31446261815324e+07; - } -} - -// get specific heat at constant pressure as a -// function of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPML(const amrex::Real T, amrex::Real cpml[]) -{ - cp_R(cpml, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - cpml[id] *= 8.31446261815324e+07; - } -} - -// get internal energy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUML(const amrex::Real T, amrex::Real uml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - uml[id] *= RT; - } -} - -// get enthalpy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHML(const amrex::Real T, amrex::Real hml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - hml[id] *= RT; - } -} - -// Returns the standard-state entropies in molar units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSML(const amrex::Real T, amrex::Real sml[]) -{ - speciesEntropy(sml, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - sml[id] *= 8.31446261815324e+07; - } -} - -// Returns the specific heats at constant volume -// in mass units (Eq. 29) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVMS(const amrex::Real T, amrex::Real cvms[]) -{ - cv_R(cvms, T); - // multiply by R/molecularweight - cvms[0] *= 4.124237409798234e+07; // H2 - cvms[1] *= 8.248474819596468e+07; // H - cvms[2] *= 5.196863940342046e+06; // O - cvms[3] *= 2.598431970171023e+06; // O2 - cvms[4] *= 4.888847308845322e+06; // OH - cvms[5] *= 4.615299815794193e+06; // H2O - cvms[6] *= 2.519076112874398e+06; // HO2 - cvms[7] *= 2.444423654422661e+06; // H2O2 - cvms[8] *= 6.922373339566431e+06; // C - cvms[9] *= 6.386406496776436e+06; // CH - cvms[10] *= 5.927470320206203e+06; // CH2 - cvms[11] *= 5.927470320206203e+06; // CH2(S) - cvms[12] *= 5.530071578419182e+06; // CH3 - cvms[13] *= 5.182610869633635e+06; // CH4 - cvms[14] *= 2.968390795484913e+06; // CO - cvms[15] *= 1.889264154639560e+06; // CO2 - cvms[16] *= 2.865277627042952e+06; // HCO - cvms[17] *= 2.769087663409458e+06; // CH2O - cvms[18] *= 2.679146297013998e+06; // CH2OH - cvms[19] *= 2.679146297013998e+06; // CH3O - cvms[20] *= 2.594863809423020e+06; // CH3OH - cvms[21] *= 3.321798888594982e+06; // C2H - cvms[22] *= 3.193203248388218e+06; // C2H2 - cvms[23] *= 3.074193085170909e+06; // C2H3 - cvms[24] *= 2.963735160103101e+06; // C2H4 - cvms[25] *= 2.860939583701480e+06; // C2H5 - cvms[26] *= 2.765035789209591e+06; // C2H6 - cvms[27] *= 2.026484344769124e+06; // HCCO - cvms[28] *= 1.977891528451897e+06; // CH2CO - cvms[29] *= 1.977891528451897e+06; // HCCOH - cvms[30] *= 5.935933903157878e+06; // N - cvms[31] *= 5.537437641127699e+06; // NH - cvms[32] *= 5.189079834084279e+06; // NH2 - cvms[33] *= 4.881957969674852e+06; // NH3 - cvms[34] *= 2.864882715923520e+06; // NNH - cvms[35] *= 2.770933352713870e+06; // NO - cvms[36] *= 1.807295428356318e+06; // NO2 - cvms[37] *= 1.889092454082485e+06; // N2O - cvms[38] *= 2.680873998243773e+06; // HNO - cvms[39] *= 3.195657859233315e+06; // CN - cvms[40] *= 3.076468074503530e+06; // HCN - cvms[41] *= 2.965849546319912e+06; // H2CN - cvms[42] *= 2.026286797980464e+06; // HCNN - cvms[43] *= 1.932472427229109e+06; // HCNO - cvms[44] *= 1.932472427229109e+06; // HOCN - cvms[45] *= 1.932472427229109e+06; // HNCO - cvms[46] *= 1.978833000488669e+06; // NCO - cvms[47] *= 2.967966951578939e+06; // N2 - cvms[48] *= 2.081217176008320e+06; // AR - cvms[49] *= 1.929602130045543e+06; // C3H7 - cvms[50] *= 1.885493937944359e+06; // C3H8 - cvms[51] *= 1.931574542491170e+06; // CH2CHO - cvms[52] *= 1.887377163451579e+06; // CH3CHO -} - -// Returns the specific heats at constant pressure -// in mass units (Eq. 26) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPMS(const amrex::Real T, amrex::Real cpms[]) -{ - cp_R(cpms, T); - // multiply by R/molecularweight - cpms[0] *= 4.124237409798234e+07; // H2 - cpms[1] *= 8.248474819596468e+07; // H - cpms[2] *= 5.196863940342046e+06; // O - cpms[3] *= 2.598431970171023e+06; // O2 - cpms[4] *= 4.888847308845322e+06; // OH - cpms[5] *= 4.615299815794193e+06; // H2O - cpms[6] *= 2.519076112874398e+06; // HO2 - cpms[7] *= 2.444423654422661e+06; // H2O2 - cpms[8] *= 6.922373339566431e+06; // C - cpms[9] *= 6.386406496776436e+06; // CH - cpms[10] *= 5.927470320206203e+06; // CH2 - cpms[11] *= 5.927470320206203e+06; // CH2(S) - cpms[12] *= 5.530071578419182e+06; // CH3 - cpms[13] *= 5.182610869633635e+06; // CH4 - cpms[14] *= 2.968390795484913e+06; // CO - cpms[15] *= 1.889264154639560e+06; // CO2 - cpms[16] *= 2.865277627042952e+06; // HCO - cpms[17] *= 2.769087663409458e+06; // CH2O - cpms[18] *= 2.679146297013998e+06; // CH2OH - cpms[19] *= 2.679146297013998e+06; // CH3O - cpms[20] *= 2.594863809423020e+06; // CH3OH - cpms[21] *= 3.321798888594982e+06; // C2H - cpms[22] *= 3.193203248388218e+06; // C2H2 - cpms[23] *= 3.074193085170909e+06; // C2H3 - cpms[24] *= 2.963735160103101e+06; // C2H4 - cpms[25] *= 2.860939583701480e+06; // C2H5 - cpms[26] *= 2.765035789209591e+06; // C2H6 - cpms[27] *= 2.026484344769124e+06; // HCCO - cpms[28] *= 1.977891528451897e+06; // CH2CO - cpms[29] *= 1.977891528451897e+06; // HCCOH - cpms[30] *= 5.935933903157878e+06; // N - cpms[31] *= 5.537437641127699e+06; // NH - cpms[32] *= 5.189079834084279e+06; // NH2 - cpms[33] *= 4.881957969674852e+06; // NH3 - cpms[34] *= 2.864882715923520e+06; // NNH - cpms[35] *= 2.770933352713870e+06; // NO - cpms[36] *= 1.807295428356318e+06; // NO2 - cpms[37] *= 1.889092454082485e+06; // N2O - cpms[38] *= 2.680873998243773e+06; // HNO - cpms[39] *= 3.195657859233315e+06; // CN - cpms[40] *= 3.076468074503530e+06; // HCN - cpms[41] *= 2.965849546319912e+06; // H2CN - cpms[42] *= 2.026286797980464e+06; // HCNN - cpms[43] *= 1.932472427229109e+06; // HCNO - cpms[44] *= 1.932472427229109e+06; // HOCN - cpms[45] *= 1.932472427229109e+06; // HNCO - cpms[46] *= 1.978833000488669e+06; // NCO - cpms[47] *= 2.967966951578939e+06; // N2 - cpms[48] *= 2.081217176008320e+06; // AR - cpms[49] *= 1.929602130045543e+06; // C3H7 - cpms[50] *= 1.885493937944359e+06; // C3H8 - cpms[51] *= 1.931574542491170e+06; // CH2CHO - cpms[52] *= 1.887377163451579e+06; // CH3CHO -} - -// Returns internal energy in mass units (Eq 30.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUMS(const amrex::Real T, amrex::Real ums[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesInternalEnergy(ums, T); - - for (int i = 0; i < 53; i++) { - ums[i] *= RT * imw(i); - } -} - -// Returns enthalpy in mass units (Eq 27.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHMS(const amrex::Real T, amrex::Real hms[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesEnthalpy(hms, T); - - for (int i = 0; i < 53; i++) { - hms[i] *= RT * imw(i); - } -} - -// Returns the entropies in mass units (Eq 28.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSMS(const amrex::Real T, amrex::Real sms[]) -{ - speciesEntropy(sms, T); - // multiply by R/molecularweight - sms[0] *= 4.124237409798234e+07; // H2 - sms[1] *= 8.248474819596468e+07; // H - sms[2] *= 5.196863940342046e+06; // O - sms[3] *= 2.598431970171023e+06; // O2 - sms[4] *= 4.888847308845322e+06; // OH - sms[5] *= 4.615299815794193e+06; // H2O - sms[6] *= 2.519076112874398e+06; // HO2 - sms[7] *= 2.444423654422661e+06; // H2O2 - sms[8] *= 6.922373339566431e+06; // C - sms[9] *= 6.386406496776436e+06; // CH - sms[10] *= 5.927470320206203e+06; // CH2 - sms[11] *= 5.927470320206203e+06; // CH2(S) - sms[12] *= 5.530071578419182e+06; // CH3 - sms[13] *= 5.182610869633635e+06; // CH4 - sms[14] *= 2.968390795484913e+06; // CO - sms[15] *= 1.889264154639560e+06; // CO2 - sms[16] *= 2.865277627042952e+06; // HCO - sms[17] *= 2.769087663409458e+06; // CH2O - sms[18] *= 2.679146297013998e+06; // CH2OH - sms[19] *= 2.679146297013998e+06; // CH3O - sms[20] *= 2.594863809423020e+06; // CH3OH - sms[21] *= 3.321798888594982e+06; // C2H - sms[22] *= 3.193203248388218e+06; // C2H2 - sms[23] *= 3.074193085170909e+06; // C2H3 - sms[24] *= 2.963735160103101e+06; // C2H4 - sms[25] *= 2.860939583701480e+06; // C2H5 - sms[26] *= 2.765035789209591e+06; // C2H6 - sms[27] *= 2.026484344769124e+06; // HCCO - sms[28] *= 1.977891528451897e+06; // CH2CO - sms[29] *= 1.977891528451897e+06; // HCCOH - sms[30] *= 5.935933903157878e+06; // N - sms[31] *= 5.537437641127699e+06; // NH - sms[32] *= 5.189079834084279e+06; // NH2 - sms[33] *= 4.881957969674852e+06; // NH3 - sms[34] *= 2.864882715923520e+06; // NNH - sms[35] *= 2.770933352713870e+06; // NO - sms[36] *= 1.807295428356318e+06; // NO2 - sms[37] *= 1.889092454082485e+06; // N2O - sms[38] *= 2.680873998243773e+06; // HNO - sms[39] *= 3.195657859233315e+06; // CN - sms[40] *= 3.076468074503530e+06; // HCN - sms[41] *= 2.965849546319912e+06; // H2CN - sms[42] *= 2.026286797980464e+06; // HCNN - sms[43] *= 1.932472427229109e+06; // HCNO - sms[44] *= 1.932472427229109e+06; // HOCN - sms[45] *= 1.932472427229109e+06; // HNCO - sms[46] *= 1.978833000488669e+06; // NCO - sms[47] *= 2.967966951578939e+06; // N2 - sms[48] *= 2.081217176008320e+06; // AR - sms[49] *= 1.929602130045543e+06; // C3H7 - sms[50] *= 1.885493937944359e+06; // C3H8 - sms[51] *= 1.931574542491170e+06; // CH2CHO - sms[52] *= 1.887377163451579e+06; // CH3CHO -} - -// GPU version of productionRate: no more use of thermo namespace vectors -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -comp_qfqr( - amrex::Real* qf, - amrex::Real* qr, - const amrex::Real* sc, - const amrex::Real* /*sc_qss*/, - const amrex::Real T, - const amrex::Real invT, - const amrex::Real logT) -{ - - // reaction 49: CH2 + H (+M) <=> CH3 (+M) - qf[0] = sc[1] * sc[10]; - qr[0] = sc[12]; - - // reaction 51: CH3 + H (+M) <=> CH4 (+M) - qf[1] = sc[1] * sc[12]; - qr[1] = sc[13]; - - // reaction 53: H + HCO (+M) <=> CH2O (+M) - qf[2] = sc[1] * sc[16]; - qr[2] = sc[17]; - - // reaction 55: CH2O + H (+M) <=> CH2OH (+M) - qf[3] = sc[1] * sc[17]; - qr[3] = sc[18]; - - // reaction 56: CH2O + H (+M) <=> CH3O (+M) - qf[4] = sc[1] * sc[17]; - qr[4] = sc[19]; - - // reaction 58: CH2OH + H (+M) <=> CH3OH (+M) - qf[5] = sc[1] * sc[18]; - qr[5] = sc[20]; - - // reaction 62: CH3O + H (+M) <=> CH3OH (+M) - qf[6] = sc[1] * sc[19]; - qr[6] = sc[20]; - - // reaction 69: C2H + H (+M) <=> C2H2 (+M) - qf[7] = sc[1] * sc[21]; - qr[7] = sc[22]; - - // reaction 70: C2H2 + H (+M) <=> C2H3 (+M) - qf[8] = sc[1] * sc[22]; - qr[8] = sc[23]; - - // reaction 71: C2H3 + H (+M) <=> C2H4 (+M) - qf[9] = sc[1] * sc[23]; - qr[9] = sc[24]; - - // reaction 73: C2H4 + H (+M) <=> C2H5 (+M) - qf[10] = sc[1] * sc[24]; - qr[10] = sc[25]; - - // reaction 75: C2H5 + H (+M) <=> C2H6 (+M) - qf[11] = sc[1] * sc[25]; - qr[11] = sc[26]; - - // reaction 82: CO + H2 (+M) <=> CH2O (+M) - qf[12] = sc[0] * sc[14]; - qr[12] = sc[17]; - - // reaction 84: 2 OH (+M) <=> H2O2 (+M) - qf[13] = (sc[4] * sc[4]); - qr[13] = sc[7]; - - // reaction 94: CH3 + OH (+M) <=> CH3OH (+M) - qf[14] = sc[4] * sc[12]; - qr[14] = sc[20]; - - // reaction 130: CH + CO (+M) <=> HCCO (+M) - qf[15] = sc[9] * sc[14]; - qr[15] = sc[27]; - - // reaction 139: CH2 + CO (+M) <=> CH2CO (+M) - qf[16] = sc[10] * sc[14]; - qr[16] = sc[28]; - - // reaction 146: CH2(S) + H2O (+M) <=> CH3OH (+M) - qf[17] = sc[5] * sc[11]; - qr[17] = sc[20]; - - // reaction 157: 2 CH3 (+M) <=> C2H6 (+M) - qf[18] = (sc[12] * sc[12]); - qr[18] = sc[26]; - - // reaction 173: C2H4 (+M) <=> C2H2 + H2 (+M) - qf[19] = sc[24]; - qr[19] = sc[0] * sc[22]; - - // reaction 240: CH + N2 (+M) <=> HCNN (+M) - qf[20] = sc[9] * sc[47]; - qr[20] = sc[42]; - - // reaction 288: CH + H2 (+M) <=> CH3 (+M) - qf[21] = sc[0] * sc[9]; - qr[21] = sc[12]; - - // reaction 303: CH2CO + H (+M) <=> CH2CHO (+M) - qf[22] = sc[1] * sc[28]; - qr[22] = sc[51]; - - // reaction 311: C2H5 + CH3 (+M) <=> C3H8 (+M) - qf[23] = sc[12] * sc[25]; - qr[23] = sc[50]; - - // reaction 317: C2H4 + CH3 (+M) <=> C3H7 (+M) - qf[24] = sc[12] * sc[24]; - qr[24] = sc[49]; - - // reaction 319: C3H7 + H (+M) <=> C3H8 (+M) - qf[25] = sc[1] * sc[49]; - qr[25] = sc[50]; - - // reaction 11: CO + O (+M) <=> CO2 (+M) - qf[26] = sc[2] * sc[14]; - qr[26] = sc[15]; - - // reaction 184: N2O (+M) <=> N2 + O (+M) - qf[27] = sc[37]; - qr[27] = sc[2] * sc[47]; - - // reaction 236: H + HCN (+M) <=> H2CN (+M) - qf[28] = sc[1] * sc[40]; - qr[28] = sc[41]; - - // reaction 0: 2 O + M <=> O2 + M - qf[29] = (sc[2] * sc[2]); - qr[29] = sc[3]; - - // reaction 1: H + O + M <=> OH + M - qf[30] = sc[1] * sc[2]; - qr[30] = sc[4]; - - // reaction 32: H + O2 + M <=> HO2 + M - qf[31] = sc[1] * sc[3]; - qr[31] = sc[6]; - - // reaction 33: H + O2 + O2 <=> HO2 + O2 - qf[32] = sc[1] * (sc[3] * sc[3]); - qr[32] = sc[3] * sc[6]; - - // reaction 34: H + O2 + H2O <=> HO2 + H2O - qf[33] = sc[1] * sc[3] * sc[5]; - qr[33] = sc[5] * sc[6]; - - // reaction 35: H + O2 + N2 <=> HO2 + N2 - qf[34] = sc[1] * sc[3] * sc[47]; - qr[34] = sc[6] * sc[47]; - - // reaction 36: H + O2 + AR <=> HO2 + AR - qf[35] = sc[1] * sc[3] * sc[48]; - qr[35] = sc[6] * sc[48]; - - // reaction 38: 2 H + M <=> H2 + M - qf[36] = (sc[1] * sc[1]); - qr[36] = sc[0]; - - // reaction 39: 2 H + H2 <=> H2 + H2 - qf[37] = sc[0] * (sc[1] * sc[1]); - qr[37] = (sc[0] * sc[0]); - - // reaction 40: 2 H + H2O <=> H2 + H2O - qf[38] = (sc[1] * sc[1]) * sc[5]; - qr[38] = sc[0] * sc[5]; - - // reaction 41: 2 H + CO2 <=> H2 + CO2 - qf[39] = (sc[1] * sc[1]) * sc[15]; - qr[39] = sc[0] * sc[15]; - - // reaction 42: H + OH + M <=> H2O + M - qf[40] = sc[1] * sc[4]; - qr[40] = sc[5]; - - // reaction 165: HCO + H2O <=> CO + H + H2O - qf[41] = sc[5] * sc[16]; - qr[41] = sc[1] * sc[5] * sc[14]; - - // reaction 166: HCO + M <=> CO + H + M - qf[42] = sc[16]; - qr[42] = sc[1] * sc[14]; - - // reaction 186: NO + O + M <=> NO2 + M - qf[43] = sc[2] * sc[35]; - qr[43] = sc[36]; - - // reaction 204: NNH + M <=> H + N2 + M - qf[44] = sc[34]; - qr[44] = sc[1] * sc[47]; - - // reaction 211: H + NO + M <=> HNO + M - qf[45] = sc[1] * sc[35]; - qr[45] = sc[38]; - - // reaction 226: NCO + M <=> CO + N + M - qf[46] = sc[46]; - qr[46] = sc[14] * sc[30]; - - // reaction 229: HCN + M <=> CN + H + M - qf[47] = sc[40]; - qr[47] = sc[1] * sc[39]; - - // reaction 268: HNCO + M <=> CO + NH + M - qf[48] = sc[45]; - qr[48] = sc[14] * sc[31]; - - // reaction 302: CH3CHO + CH3 => CH4 + CO + CH3 - qf[49] = sc[12] * sc[52]; - qr[49] = 0.0; - - // reaction 2: H2 + O <=> H + OH - qf[50] = sc[0] * sc[2]; - qr[50] = sc[1] * sc[4]; - - // reaction 3: HO2 + O <=> O2 + OH - qf[51] = sc[2] * sc[6]; - qr[51] = sc[3] * sc[4]; - - // reaction 4: H2O2 + O <=> HO2 + OH - qf[52] = sc[2] * sc[7]; - qr[52] = sc[4] * sc[6]; - - // reaction 5: CH + O <=> CO + H - qf[53] = sc[2] * sc[9]; - qr[53] = sc[1] * sc[14]; - - // reaction 6: CH2 + O <=> H + HCO - qf[54] = sc[2] * sc[10]; - qr[54] = sc[1] * sc[16]; - - // reaction 7: CH2(S) + O <=> CO + H2 - qf[55] = sc[2] * sc[11]; - qr[55] = sc[0] * sc[14]; - - // reaction 8: CH2(S) + O <=> H + HCO - qf[56] = sc[2] * sc[11]; - qr[56] = sc[1] * sc[16]; - - // reaction 9: CH3 + O <=> CH2O + H - qf[57] = sc[2] * sc[12]; - qr[57] = sc[1] * sc[17]; - - // reaction 10: CH4 + O <=> CH3 + OH - qf[58] = sc[2] * sc[13]; - qr[58] = sc[4] * sc[12]; - - // reaction 12: HCO + O <=> CO + OH - qf[59] = sc[2] * sc[16]; - qr[59] = sc[4] * sc[14]; - - // reaction 13: HCO + O <=> CO2 + H - qf[60] = sc[2] * sc[16]; - qr[60] = sc[1] * sc[15]; - - // reaction 14: CH2O + O <=> HCO + OH - qf[61] = sc[2] * sc[17]; - qr[61] = sc[4] * sc[16]; - - // reaction 15: CH2OH + O <=> CH2O + OH - qf[62] = sc[2] * sc[18]; - qr[62] = sc[4] * sc[17]; - - // reaction 16: CH3O + O <=> CH2O + OH - qf[63] = sc[2] * sc[19]; - qr[63] = sc[4] * sc[17]; - - // reaction 17: CH3OH + O <=> CH2OH + OH - qf[64] = sc[2] * sc[20]; - qr[64] = sc[4] * sc[18]; - - // reaction 18: CH3OH + O <=> CH3O + OH - qf[65] = sc[2] * sc[20]; - qr[65] = sc[4] * sc[19]; - - // reaction 19: C2H + O <=> CH + CO - qf[66] = sc[2] * sc[21]; - qr[66] = sc[9] * sc[14]; - - // reaction 20: C2H2 + O <=> H + HCCO - qf[67] = sc[2] * sc[22]; - qr[67] = sc[1] * sc[27]; - - // reaction 21: C2H2 + O <=> C2H + OH - qf[68] = sc[2] * sc[22]; - qr[68] = sc[4] * sc[21]; - - // reaction 22: C2H2 + O <=> CH2 + CO - qf[69] = sc[2] * sc[22]; - qr[69] = sc[10] * sc[14]; - - // reaction 23: C2H3 + O <=> CH2CO + H - qf[70] = sc[2] * sc[23]; - qr[70] = sc[1] * sc[28]; - - // reaction 24: C2H4 + O <=> CH3 + HCO - qf[71] = sc[2] * sc[24]; - qr[71] = sc[12] * sc[16]; - - // reaction 25: C2H5 + O <=> CH2O + CH3 - qf[72] = sc[2] * sc[25]; - qr[72] = sc[12] * sc[17]; - - // reaction 26: C2H6 + O <=> C2H5 + OH - qf[73] = sc[2] * sc[26]; - qr[73] = sc[4] * sc[25]; - - // reaction 27: HCCO + O <=> 2 CO + H - qf[74] = sc[2] * sc[27]; - qr[74] = sc[1] * (sc[14] * sc[14]); - - // reaction 28: CH2CO + O <=> HCCO + OH - qf[75] = sc[2] * sc[28]; - qr[75] = sc[4] * sc[27]; - - // reaction 29: CH2CO + O <=> CH2 + CO2 - qf[76] = sc[2] * sc[28]; - qr[76] = sc[10] * sc[15]; - - // reaction 30: CO + O2 <=> CO2 + O - qf[77] = sc[3] * sc[14]; - qr[77] = sc[2] * sc[15]; - - // reaction 31: CH2O + O2 <=> HCO + HO2 - qf[78] = sc[3] * sc[17]; - qr[78] = sc[6] * sc[16]; - - // reaction 37: H + O2 <=> O + OH - qf[79] = sc[1] * sc[3]; - qr[79] = sc[2] * sc[4]; - - // reaction 43: H + HO2 <=> H2O + O - qf[80] = sc[1] * sc[6]; - qr[80] = sc[2] * sc[5]; - - // reaction 44: H + HO2 <=> H2 + O2 - qf[81] = sc[1] * sc[6]; - qr[81] = sc[0] * sc[3]; - - // reaction 45: H + HO2 <=> 2 OH - qf[82] = sc[1] * sc[6]; - qr[82] = (sc[4] * sc[4]); - - // reaction 46: H + H2O2 <=> H2 + HO2 - qf[83] = sc[1] * sc[7]; - qr[83] = sc[0] * sc[6]; - - // reaction 47: H + H2O2 <=> H2O + OH - qf[84] = sc[1] * sc[7]; - qr[84] = sc[4] * sc[5]; - - // reaction 48: CH + H <=> C + H2 - qf[85] = sc[1] * sc[9]; - qr[85] = sc[0] * sc[8]; - - // reaction 50: CH2(S) + H <=> CH + H2 - qf[86] = sc[1] * sc[11]; - qr[86] = sc[0] * sc[9]; - - // reaction 52: CH4 + H <=> CH3 + H2 - qf[87] = sc[1] * sc[13]; - qr[87] = sc[0] * sc[12]; - - // reaction 54: H + HCO <=> CO + H2 - qf[88] = sc[1] * sc[16]; - qr[88] = sc[0] * sc[14]; - - // reaction 57: CH2O + H <=> H2 + HCO - qf[89] = sc[1] * sc[17]; - qr[89] = sc[0] * sc[16]; - - // reaction 59: CH2OH + H <=> CH2O + H2 - qf[90] = sc[1] * sc[18]; - qr[90] = sc[0] * sc[17]; - - // reaction 60: CH2OH + H <=> CH3 + OH - qf[91] = sc[1] * sc[18]; - qr[91] = sc[4] * sc[12]; - - // reaction 61: CH2OH + H <=> CH2(S) + H2O - qf[92] = sc[1] * sc[18]; - qr[92] = sc[5] * sc[11]; - - // reaction 63: CH3O + H <=> CH2OH + H - qf[93] = sc[1] * sc[19]; - qr[93] = sc[1] * sc[18]; - - // reaction 64: CH3O + H <=> CH2O + H2 - qf[94] = sc[1] * sc[19]; - qr[94] = sc[0] * sc[17]; - - // reaction 65: CH3O + H <=> CH3 + OH - qf[95] = sc[1] * sc[19]; - qr[95] = sc[4] * sc[12]; - - // reaction 66: CH3O + H <=> CH2(S) + H2O - qf[96] = sc[1] * sc[19]; - qr[96] = sc[5] * sc[11]; - - // reaction 67: CH3OH + H <=> CH2OH + H2 - qf[97] = sc[1] * sc[20]; - qr[97] = sc[0] * sc[18]; - - // reaction 68: CH3OH + H <=> CH3O + H2 - qf[98] = sc[1] * sc[20]; - qr[98] = sc[0] * sc[19]; - - // reaction 72: C2H3 + H <=> C2H2 + H2 - qf[99] = sc[1] * sc[23]; - qr[99] = sc[0] * sc[22]; - - // reaction 74: C2H4 + H <=> C2H3 + H2 - qf[100] = sc[1] * sc[24]; - qr[100] = sc[0] * sc[23]; - - // reaction 76: C2H5 + H <=> C2H4 + H2 - qf[101] = sc[1] * sc[25]; - qr[101] = sc[0] * sc[24]; - - // reaction 77: C2H6 + H <=> C2H5 + H2 - qf[102] = sc[1] * sc[26]; - qr[102] = sc[0] * sc[25]; - - // reaction 78: H + HCCO <=> CH2(S) + CO - qf[103] = sc[1] * sc[27]; - qr[103] = sc[11] * sc[14]; - - // reaction 79: CH2CO + H <=> H2 + HCCO - qf[104] = sc[1] * sc[28]; - qr[104] = sc[0] * sc[27]; - - // reaction 80: CH2CO + H <=> CH3 + CO - qf[105] = sc[1] * sc[28]; - qr[105] = sc[12] * sc[14]; - - // reaction 81: H + HCCOH <=> CH2CO + H - qf[106] = sc[1] * sc[29]; - qr[106] = sc[1] * sc[28]; - - // reaction 83: H2 + OH <=> H + H2O - qf[107] = sc[0] * sc[4]; - qr[107] = sc[1] * sc[5]; - - // reaction 85: 2 OH <=> H2O + O - qf[108] = (sc[4] * sc[4]); - qr[108] = sc[2] * sc[5]; - - // reaction 86: HO2 + OH <=> H2O + O2 - qf[109] = sc[4] * sc[6]; - qr[109] = sc[3] * sc[5]; - - // reaction 87: H2O2 + OH <=> H2O + HO2 - qf[110] = sc[4] * sc[7]; - qr[110] = sc[5] * sc[6]; - - // reaction 88: H2O2 + OH <=> H2O + HO2 - qf[111] = sc[4] * sc[7]; - qr[111] = sc[5] * sc[6]; - - // reaction 89: C + OH <=> CO + H - qf[112] = sc[4] * sc[8]; - qr[112] = sc[1] * sc[14]; - - // reaction 90: CH + OH <=> H + HCO - qf[113] = sc[4] * sc[9]; - qr[113] = sc[1] * sc[16]; - - // reaction 91: CH2 + OH <=> CH2O + H - qf[114] = sc[4] * sc[10]; - qr[114] = sc[1] * sc[17]; - - // reaction 92: CH2 + OH <=> CH + H2O - qf[115] = sc[4] * sc[10]; - qr[115] = sc[5] * sc[9]; - - // reaction 93: CH2(S) + OH <=> CH2O + H - qf[116] = sc[4] * sc[11]; - qr[116] = sc[1] * sc[17]; - - // reaction 95: CH3 + OH <=> CH2 + H2O - qf[117] = sc[4] * sc[12]; - qr[117] = sc[5] * sc[10]; - - // reaction 96: CH3 + OH <=> CH2(S) + H2O - qf[118] = sc[4] * sc[12]; - qr[118] = sc[5] * sc[11]; - - // reaction 97: CH4 + OH <=> CH3 + H2O - qf[119] = sc[4] * sc[13]; - qr[119] = sc[5] * sc[12]; - - // reaction 98: CO + OH <=> CO2 + H - qf[120] = sc[4] * sc[14]; - qr[120] = sc[1] * sc[15]; - - // reaction 99: HCO + OH <=> CO + H2O - qf[121] = sc[4] * sc[16]; - qr[121] = sc[5] * sc[14]; - - // reaction 100: CH2O + OH <=> H2O + HCO - qf[122] = sc[4] * sc[17]; - qr[122] = sc[5] * sc[16]; - - // reaction 101: CH2OH + OH <=> CH2O + H2O - qf[123] = sc[4] * sc[18]; - qr[123] = sc[5] * sc[17]; - - // reaction 102: CH3O + OH <=> CH2O + H2O - qf[124] = sc[4] * sc[19]; - qr[124] = sc[5] * sc[17]; - - // reaction 103: CH3OH + OH <=> CH2OH + H2O - qf[125] = sc[4] * sc[20]; - qr[125] = sc[5] * sc[18]; - - // reaction 104: CH3OH + OH <=> CH3O + H2O - qf[126] = sc[4] * sc[20]; - qr[126] = sc[5] * sc[19]; - - // reaction 105: C2H + OH <=> H + HCCO - qf[127] = sc[4] * sc[21]; - qr[127] = sc[1] * sc[27]; - - // reaction 106: C2H2 + OH <=> CH2CO + H - qf[128] = sc[4] * sc[22]; - qr[128] = sc[1] * sc[28]; - - // reaction 107: C2H2 + OH <=> H + HCCOH - qf[129] = sc[4] * sc[22]; - qr[129] = sc[1] * sc[29]; - - // reaction 108: C2H2 + OH <=> C2H + H2O - qf[130] = sc[4] * sc[22]; - qr[130] = sc[5] * sc[21]; - - // reaction 109: C2H2 + OH <=> CH3 + CO - qf[131] = sc[4] * sc[22]; - qr[131] = sc[12] * sc[14]; - - // reaction 110: C2H3 + OH <=> C2H2 + H2O - qf[132] = sc[4] * sc[23]; - qr[132] = sc[5] * sc[22]; - - // reaction 111: C2H4 + OH <=> C2H3 + H2O - qf[133] = sc[4] * sc[24]; - qr[133] = sc[5] * sc[23]; - - // reaction 112: C2H6 + OH <=> C2H5 + H2O - qf[134] = sc[4] * sc[26]; - qr[134] = sc[5] * sc[25]; - - // reaction 113: CH2CO + OH <=> H2O + HCCO - qf[135] = sc[4] * sc[28]; - qr[135] = sc[5] * sc[27]; - - // reaction 114: 2 HO2 <=> H2O2 + O2 - qf[136] = (sc[6] * sc[6]); - qr[136] = sc[3] * sc[7]; - - // reaction 115: 2 HO2 <=> H2O2 + O2 - qf[137] = (sc[6] * sc[6]); - qr[137] = sc[3] * sc[7]; - - // reaction 116: CH2 + HO2 <=> CH2O + OH - qf[138] = sc[6] * sc[10]; - qr[138] = sc[4] * sc[17]; - - // reaction 117: CH3 + HO2 <=> CH4 + O2 - qf[139] = sc[6] * sc[12]; - qr[139] = sc[3] * sc[13]; - - // reaction 118: CH3 + HO2 <=> CH3O + OH - qf[140] = sc[6] * sc[12]; - qr[140] = sc[4] * sc[19]; - - // reaction 119: CO + HO2 <=> CO2 + OH - qf[141] = sc[6] * sc[14]; - qr[141] = sc[4] * sc[15]; - - // reaction 120: CH2O + HO2 <=> H2O2 + HCO - qf[142] = sc[6] * sc[17]; - qr[142] = sc[7] * sc[16]; - - // reaction 121: C + O2 <=> CO + O - qf[143] = sc[3] * sc[8]; - qr[143] = sc[2] * sc[14]; - - // reaction 122: C + CH2 <=> C2H + H - qf[144] = sc[8] * sc[10]; - qr[144] = sc[1] * sc[21]; - - // reaction 123: C + CH3 <=> C2H2 + H - qf[145] = sc[8] * sc[12]; - qr[145] = sc[1] * sc[22]; - - // reaction 124: CH + O2 <=> HCO + O - qf[146] = sc[3] * sc[9]; - qr[146] = sc[2] * sc[16]; - - // reaction 125: CH + H2 <=> CH2 + H - qf[147] = sc[0] * sc[9]; - qr[147] = sc[1] * sc[10]; - - // reaction 126: CH + H2O <=> CH2O + H - qf[148] = sc[5] * sc[9]; - qr[148] = sc[1] * sc[17]; - - // reaction 127: CH + CH2 <=> C2H2 + H - qf[149] = sc[9] * sc[10]; - qr[149] = sc[1] * sc[22]; - - // reaction 128: CH + CH3 <=> C2H3 + H - qf[150] = sc[9] * sc[12]; - qr[150] = sc[1] * sc[23]; - - // reaction 129: CH + CH4 <=> C2H4 + H - qf[151] = sc[9] * sc[13]; - qr[151] = sc[1] * sc[24]; - - // reaction 131: CH + CO2 <=> CO + HCO - qf[152] = sc[9] * sc[15]; - qr[152] = sc[14] * sc[16]; - - // reaction 132: CH + CH2O <=> CH2CO + H - qf[153] = sc[9] * sc[17]; - qr[153] = sc[1] * sc[28]; - - // reaction 133: CH + HCCO <=> C2H2 + CO - qf[154] = sc[9] * sc[27]; - qr[154] = sc[14] * sc[22]; - - // reaction 134: CH2 + O2 => CO + H + OH - qf[155] = sc[3] * sc[10]; - qr[155] = 0.0; - - // reaction 135: CH2 + H2 <=> CH3 + H - qf[156] = sc[0] * sc[10]; - qr[156] = sc[1] * sc[12]; - - // reaction 136: 2 CH2 <=> C2H2 + H2 - qf[157] = (sc[10] * sc[10]); - qr[157] = sc[0] * sc[22]; - - // reaction 137: CH2 + CH3 <=> C2H4 + H - qf[158] = sc[10] * sc[12]; - qr[158] = sc[1] * sc[24]; - - // reaction 138: CH2 + CH4 <=> 2 CH3 - qf[159] = sc[10] * sc[13]; - qr[159] = (sc[12] * sc[12]); - - // reaction 140: CH2 + HCCO <=> C2H3 + CO - qf[160] = sc[10] * sc[27]; - qr[160] = sc[14] * sc[23]; - - // reaction 141: CH2(S) + N2 <=> CH2 + N2 - qf[161] = sc[11] * sc[47]; - qr[161] = sc[10] * sc[47]; - - // reaction 142: AR + CH2(S) <=> AR + CH2 - qf[162] = sc[11] * sc[48]; - qr[162] = sc[10] * sc[48]; - - // reaction 143: CH2(S) + O2 <=> CO + H + OH - qf[163] = sc[3] * sc[11]; - qr[163] = sc[1] * sc[4] * sc[14]; - - // reaction 144: CH2(S) + O2 <=> CO + H2O - qf[164] = sc[3] * sc[11]; - qr[164] = sc[5] * sc[14]; - - // reaction 145: CH2(S) + H2 <=> CH3 + H - qf[165] = sc[0] * sc[11]; - qr[165] = sc[1] * sc[12]; - - // reaction 147: CH2(S) + H2O <=> CH2 + H2O - qf[166] = sc[5] * sc[11]; - qr[166] = sc[5] * sc[10]; - - // reaction 148: CH2(S) + CH3 <=> C2H4 + H - qf[167] = sc[11] * sc[12]; - qr[167] = sc[1] * sc[24]; - - // reaction 149: CH2(S) + CH4 <=> 2 CH3 - qf[168] = sc[11] * sc[13]; - qr[168] = (sc[12] * sc[12]); - - // reaction 150: CH2(S) + CO <=> CH2 + CO - qf[169] = sc[11] * sc[14]; - qr[169] = sc[10] * sc[14]; - - // reaction 151: CH2(S) + CO2 <=> CH2 + CO2 - qf[170] = sc[11] * sc[15]; - qr[170] = sc[10] * sc[15]; - - // reaction 152: CH2(S) + CO2 <=> CH2O + CO - qf[171] = sc[11] * sc[15]; - qr[171] = sc[14] * sc[17]; - - // reaction 153: C2H6 + CH2(S) <=> C2H5 + CH3 - qf[172] = sc[11] * sc[26]; - qr[172] = sc[12] * sc[25]; - - // reaction 154: CH3 + O2 <=> CH3O + O - qf[173] = sc[3] * sc[12]; - qr[173] = sc[2] * sc[19]; - - // reaction 155: CH3 + O2 <=> CH2O + OH - qf[174] = sc[3] * sc[12]; - qr[174] = sc[4] * sc[17]; - - // reaction 156: CH3 + H2O2 <=> CH4 + HO2 - qf[175] = sc[7] * sc[12]; - qr[175] = sc[6] * sc[13]; - - // reaction 158: 2 CH3 <=> C2H5 + H - qf[176] = (sc[12] * sc[12]); - qr[176] = sc[1] * sc[25]; - - // reaction 159: CH3 + HCO <=> CH4 + CO - qf[177] = sc[12] * sc[16]; - qr[177] = sc[13] * sc[14]; - - // reaction 160: CH2O + CH3 <=> CH4 + HCO - qf[178] = sc[12] * sc[17]; - qr[178] = sc[13] * sc[16]; - - // reaction 161: CH3 + CH3OH <=> CH2OH + CH4 - qf[179] = sc[12] * sc[20]; - qr[179] = sc[13] * sc[18]; - - // reaction 162: CH3 + CH3OH <=> CH3O + CH4 - qf[180] = sc[12] * sc[20]; - qr[180] = sc[13] * sc[19]; - - // reaction 163: C2H4 + CH3 <=> C2H3 + CH4 - qf[181] = sc[12] * sc[24]; - qr[181] = sc[13] * sc[23]; - - // reaction 164: C2H6 + CH3 <=> C2H5 + CH4 - qf[182] = sc[12] * sc[26]; - qr[182] = sc[13] * sc[25]; - - // reaction 167: HCO + O2 <=> CO + HO2 - qf[183] = sc[3] * sc[16]; - qr[183] = sc[6] * sc[14]; - - // reaction 168: CH2OH + O2 <=> CH2O + HO2 - qf[184] = sc[3] * sc[18]; - qr[184] = sc[6] * sc[17]; - - // reaction 169: CH3O + O2 <=> CH2O + HO2 - qf[185] = sc[3] * sc[19]; - qr[185] = sc[6] * sc[17]; - - // reaction 170: C2H + O2 <=> CO + HCO - qf[186] = sc[3] * sc[21]; - qr[186] = sc[14] * sc[16]; - - // reaction 171: C2H + H2 <=> C2H2 + H - qf[187] = sc[0] * sc[21]; - qr[187] = sc[1] * sc[22]; - - // reaction 172: C2H3 + O2 <=> CH2O + HCO - qf[188] = sc[3] * sc[23]; - qr[188] = sc[16] * sc[17]; - - // reaction 174: C2H5 + O2 <=> C2H4 + HO2 - qf[189] = sc[3] * sc[25]; - qr[189] = sc[6] * sc[24]; - - // reaction 175: HCCO + O2 <=> 2 CO + OH - qf[190] = sc[3] * sc[27]; - qr[190] = sc[4] * (sc[14] * sc[14]); - - // reaction 176: 2 HCCO <=> C2H2 + 2 CO - qf[191] = (sc[27] * sc[27]); - qr[191] = (sc[14] * sc[14]) * sc[22]; - - // reaction 177: N + NO <=> N2 + O - qf[192] = sc[30] * sc[35]; - qr[192] = sc[2] * sc[47]; - - // reaction 178: N + O2 <=> NO + O - qf[193] = sc[3] * sc[30]; - qr[193] = sc[2] * sc[35]; - - // reaction 179: N + OH <=> H + NO - qf[194] = sc[4] * sc[30]; - qr[194] = sc[1] * sc[35]; - - // reaction 180: N2O + O <=> N2 + O2 - qf[195] = sc[2] * sc[37]; - qr[195] = sc[3] * sc[47]; - - // reaction 181: N2O + O <=> 2 NO - qf[196] = sc[2] * sc[37]; - qr[196] = (sc[35] * sc[35]); - - // reaction 182: H + N2O <=> N2 + OH - qf[197] = sc[1] * sc[37]; - qr[197] = sc[4] * sc[47]; - - // reaction 183: N2O + OH <=> HO2 + N2 - qf[198] = sc[4] * sc[37]; - qr[198] = sc[6] * sc[47]; - - // reaction 185: HO2 + NO <=> NO2 + OH - qf[199] = sc[6] * sc[35]; - qr[199] = sc[4] * sc[36]; - - // reaction 187: NO2 + O <=> NO + O2 - qf[200] = sc[2] * sc[36]; - qr[200] = sc[3] * sc[35]; - - // reaction 188: H + NO2 <=> NO + OH - qf[201] = sc[1] * sc[36]; - qr[201] = sc[4] * sc[35]; - - // reaction 189: NH + O <=> H + NO - qf[202] = sc[2] * sc[31]; - qr[202] = sc[1] * sc[35]; - - // reaction 190: H + NH <=> H2 + N - qf[203] = sc[1] * sc[31]; - qr[203] = sc[0] * sc[30]; - - // reaction 191: NH + OH <=> H + HNO - qf[204] = sc[4] * sc[31]; - qr[204] = sc[1] * sc[38]; - - // reaction 192: NH + OH <=> H2O + N - qf[205] = sc[4] * sc[31]; - qr[205] = sc[5] * sc[30]; - - // reaction 193: NH + O2 <=> HNO + O - qf[206] = sc[3] * sc[31]; - qr[206] = sc[2] * sc[38]; - - // reaction 194: NH + O2 <=> NO + OH - qf[207] = sc[3] * sc[31]; - qr[207] = sc[4] * sc[35]; - - // reaction 195: N + NH <=> H + N2 - qf[208] = sc[30] * sc[31]; - qr[208] = sc[1] * sc[47]; - - // reaction 196: H2O + NH <=> H2 + HNO - qf[209] = sc[5] * sc[31]; - qr[209] = sc[0] * sc[38]; - - // reaction 197: NH + NO <=> N2 + OH - qf[210] = sc[31] * sc[35]; - qr[210] = sc[4] * sc[47]; - - // reaction 198: NH + NO <=> H + N2O - qf[211] = sc[31] * sc[35]; - qr[211] = sc[1] * sc[37]; - - // reaction 199: NH2 + O <=> NH + OH - qf[212] = sc[2] * sc[32]; - qr[212] = sc[4] * sc[31]; - - // reaction 200: NH2 + O <=> H + HNO - qf[213] = sc[2] * sc[32]; - qr[213] = sc[1] * sc[38]; - - // reaction 201: H + NH2 <=> H2 + NH - qf[214] = sc[1] * sc[32]; - qr[214] = sc[0] * sc[31]; - - // reaction 202: NH2 + OH <=> H2O + NH - qf[215] = sc[4] * sc[32]; - qr[215] = sc[5] * sc[31]; - - // reaction 203: NNH <=> H + N2 - qf[216] = sc[34]; - qr[216] = sc[1] * sc[47]; - - // reaction 205: NNH + O2 <=> HO2 + N2 - qf[217] = sc[3] * sc[34]; - qr[217] = sc[6] * sc[47]; - - // reaction 206: NNH + O <=> N2 + OH - qf[218] = sc[2] * sc[34]; - qr[218] = sc[4] * sc[47]; - - // reaction 207: NNH + O <=> NH + NO - qf[219] = sc[2] * sc[34]; - qr[219] = sc[31] * sc[35]; - - // reaction 208: H + NNH <=> H2 + N2 - qf[220] = sc[1] * sc[34]; - qr[220] = sc[0] * sc[47]; - - // reaction 209: NNH + OH <=> H2O + N2 - qf[221] = sc[4] * sc[34]; - qr[221] = sc[5] * sc[47]; - - // reaction 210: CH3 + NNH <=> CH4 + N2 - qf[222] = sc[12] * sc[34]; - qr[222] = sc[13] * sc[47]; - - // reaction 212: HNO + O <=> NO + OH - qf[223] = sc[2] * sc[38]; - qr[223] = sc[4] * sc[35]; - - // reaction 213: H + HNO <=> H2 + NO - qf[224] = sc[1] * sc[38]; - qr[224] = sc[0] * sc[35]; - - // reaction 214: HNO + OH <=> H2O + NO - qf[225] = sc[4] * sc[38]; - qr[225] = sc[5] * sc[35]; - - // reaction 215: HNO + O2 <=> HO2 + NO - qf[226] = sc[3] * sc[38]; - qr[226] = sc[6] * sc[35]; - - // reaction 216: CN + O <=> CO + N - qf[227] = sc[2] * sc[39]; - qr[227] = sc[14] * sc[30]; - - // reaction 217: CN + OH <=> H + NCO - qf[228] = sc[4] * sc[39]; - qr[228] = sc[1] * sc[46]; - - // reaction 218: CN + H2O <=> HCN + OH - qf[229] = sc[5] * sc[39]; - qr[229] = sc[4] * sc[40]; - - // reaction 219: CN + O2 <=> NCO + O - qf[230] = sc[3] * sc[39]; - qr[230] = sc[2] * sc[46]; - - // reaction 220: CN + H2 <=> H + HCN - qf[231] = sc[0] * sc[39]; - qr[231] = sc[1] * sc[40]; - - // reaction 221: NCO + O <=> CO + NO - qf[232] = sc[2] * sc[46]; - qr[232] = sc[14] * sc[35]; - - // reaction 222: H + NCO <=> CO + NH - qf[233] = sc[1] * sc[46]; - qr[233] = sc[14] * sc[31]; - - // reaction 223: NCO + OH <=> CO + H + NO - qf[234] = sc[4] * sc[46]; - qr[234] = sc[1] * sc[14] * sc[35]; - - // reaction 224: N + NCO <=> CO + N2 - qf[235] = sc[30] * sc[46]; - qr[235] = sc[14] * sc[47]; - - // reaction 225: NCO + O2 <=> CO2 + NO - qf[236] = sc[3] * sc[46]; - qr[236] = sc[15] * sc[35]; - - // reaction 227: NCO + NO <=> CO + N2O - qf[237] = sc[35] * sc[46]; - qr[237] = sc[14] * sc[37]; - - // reaction 228: NCO + NO <=> CO2 + N2 - qf[238] = sc[35] * sc[46]; - qr[238] = sc[15] * sc[47]; - - // reaction 230: HCN + O <=> H + NCO - qf[239] = sc[2] * sc[40]; - qr[239] = sc[1] * sc[46]; - - // reaction 231: HCN + O <=> CO + NH - qf[240] = sc[2] * sc[40]; - qr[240] = sc[14] * sc[31]; - - // reaction 232: HCN + O <=> CN + OH - qf[241] = sc[2] * sc[40]; - qr[241] = sc[4] * sc[39]; - - // reaction 233: HCN + OH <=> H + HOCN - qf[242] = sc[4] * sc[40]; - qr[242] = sc[1] * sc[44]; - - // reaction 234: HCN + OH <=> H + HNCO - qf[243] = sc[4] * sc[40]; - qr[243] = sc[1] * sc[45]; - - // reaction 235: HCN + OH <=> CO + NH2 - qf[244] = sc[4] * sc[40]; - qr[244] = sc[14] * sc[32]; - - // reaction 237: H2CN + N <=> CH2 + N2 - qf[245] = sc[30] * sc[41]; - qr[245] = sc[10] * sc[47]; - - // reaction 238: C + N2 <=> CN + N - qf[246] = sc[8] * sc[47]; - qr[246] = sc[30] * sc[39]; - - // reaction 239: CH + N2 <=> HCN + N - qf[247] = sc[9] * sc[47]; - qr[247] = sc[30] * sc[40]; - - // reaction 241: CH2 + N2 <=> HCN + NH - qf[248] = sc[10] * sc[47]; - qr[248] = sc[31] * sc[40]; - - // reaction 242: CH2(S) + N2 <=> HCN + NH - qf[249] = sc[11] * sc[47]; - qr[249] = sc[31] * sc[40]; - - // reaction 243: C + NO <=> CN + O - qf[250] = sc[8] * sc[35]; - qr[250] = sc[2] * sc[39]; - - // reaction 244: C + NO <=> CO + N - qf[251] = sc[8] * sc[35]; - qr[251] = sc[14] * sc[30]; - - // reaction 245: CH + NO <=> HCN + O - qf[252] = sc[9] * sc[35]; - qr[252] = sc[2] * sc[40]; - - // reaction 246: CH + NO <=> H + NCO - qf[253] = sc[9] * sc[35]; - qr[253] = sc[1] * sc[46]; - - // reaction 247: CH + NO <=> HCO + N - qf[254] = sc[9] * sc[35]; - qr[254] = sc[16] * sc[30]; - - // reaction 248: CH2 + NO <=> H + HNCO - qf[255] = sc[10] * sc[35]; - qr[255] = sc[1] * sc[45]; - - // reaction 249: CH2 + NO <=> HCN + OH - qf[256] = sc[10] * sc[35]; - qr[256] = sc[4] * sc[40]; - - // reaction 250: CH2 + NO <=> H + HCNO - qf[257] = sc[10] * sc[35]; - qr[257] = sc[1] * sc[43]; - - // reaction 251: CH2(S) + NO <=> H + HNCO - qf[258] = sc[11] * sc[35]; - qr[258] = sc[1] * sc[45]; - - // reaction 252: CH2(S) + NO <=> HCN + OH - qf[259] = sc[11] * sc[35]; - qr[259] = sc[4] * sc[40]; - - // reaction 253: CH2(S) + NO <=> H + HCNO - qf[260] = sc[11] * sc[35]; - qr[260] = sc[1] * sc[43]; - - // reaction 254: CH3 + NO <=> H2O + HCN - qf[261] = sc[12] * sc[35]; - qr[261] = sc[5] * sc[40]; - - // reaction 255: CH3 + NO <=> H2CN + OH - qf[262] = sc[12] * sc[35]; - qr[262] = sc[4] * sc[41]; - - // reaction 256: HCNN + O <=> CO + H + N2 - qf[263] = sc[2] * sc[42]; - qr[263] = sc[1] * sc[14] * sc[47]; - - // reaction 257: HCNN + O <=> HCN + NO - qf[264] = sc[2] * sc[42]; - qr[264] = sc[35] * sc[40]; - - // reaction 258: HCNN + O2 <=> HCO + N2 + O - qf[265] = sc[3] * sc[42]; - qr[265] = sc[2] * sc[16] * sc[47]; - - // reaction 259: HCNN + OH <=> H + HCO + N2 - qf[266] = sc[4] * sc[42]; - qr[266] = sc[1] * sc[16] * sc[47]; - - // reaction 260: H + HCNN <=> CH2 + N2 - qf[267] = sc[1] * sc[42]; - qr[267] = sc[10] * sc[47]; - - // reaction 261: HNCO + O <=> CO2 + NH - qf[268] = sc[2] * sc[45]; - qr[268] = sc[15] * sc[31]; - - // reaction 262: HNCO + O <=> CO + HNO - qf[269] = sc[2] * sc[45]; - qr[269] = sc[14] * sc[38]; - - // reaction 263: HNCO + O <=> NCO + OH - qf[270] = sc[2] * sc[45]; - qr[270] = sc[4] * sc[46]; - - // reaction 264: H + HNCO <=> CO + NH2 - qf[271] = sc[1] * sc[45]; - qr[271] = sc[14] * sc[32]; - - // reaction 265: H + HNCO <=> H2 + NCO - qf[272] = sc[1] * sc[45]; - qr[272] = sc[0] * sc[46]; - - // reaction 266: HNCO + OH <=> H2O + NCO - qf[273] = sc[4] * sc[45]; - qr[273] = sc[5] * sc[46]; - - // reaction 267: HNCO + OH <=> CO2 + NH2 - qf[274] = sc[4] * sc[45]; - qr[274] = sc[15] * sc[32]; - - // reaction 269: H + HCNO <=> H + HNCO - qf[275] = sc[1] * sc[43]; - qr[275] = sc[1] * sc[45]; - - // reaction 270: H + HCNO <=> HCN + OH - qf[276] = sc[1] * sc[43]; - qr[276] = sc[4] * sc[40]; - - // reaction 271: H + HCNO <=> CO + NH2 - qf[277] = sc[1] * sc[43]; - qr[277] = sc[14] * sc[32]; - - // reaction 272: H + HOCN <=> H + HNCO - qf[278] = sc[1] * sc[44]; - qr[278] = sc[1] * sc[45]; - - // reaction 273: HCCO + NO <=> CO + HCNO - qf[279] = sc[27] * sc[35]; - qr[279] = sc[14] * sc[43]; - - // reaction 274: CH3 + N <=> H + H2CN - qf[280] = sc[12] * sc[30]; - qr[280] = sc[1] * sc[41]; - - // reaction 275: CH3 + N <=> H2 + HCN - qf[281] = sc[12] * sc[30]; - qr[281] = sc[0] * sc[40]; - - // reaction 276: H + NH3 <=> H2 + NH2 - qf[282] = sc[1] * sc[33]; - qr[282] = sc[0] * sc[32]; - - // reaction 277: NH3 + OH <=> H2O + NH2 - qf[283] = sc[4] * sc[33]; - qr[283] = sc[5] * sc[32]; - - // reaction 278: NH3 + O <=> NH2 + OH - qf[284] = sc[2] * sc[33]; - qr[284] = sc[4] * sc[32]; - - // reaction 279: CO2 + NH <=> CO + HNO - qf[285] = sc[15] * sc[31]; - qr[285] = sc[14] * sc[38]; - - // reaction 280: CN + NO2 <=> NCO + NO - qf[286] = sc[36] * sc[39]; - qr[286] = sc[35] * sc[46]; - - // reaction 281: NCO + NO2 <=> CO2 + N2O - qf[287] = sc[36] * sc[46]; - qr[287] = sc[15] * sc[37]; - - // reaction 282: CO2 + N <=> CO + NO - qf[288] = sc[15] * sc[30]; - qr[288] = sc[14] * sc[35]; - - // reaction 283: CH3 + O => CO + H + H2 - qf[289] = sc[2] * sc[12]; - qr[289] = 0.0; - - // reaction 284: C2H4 + O <=> CH2CHO + H - qf[290] = sc[2] * sc[24]; - qr[290] = sc[1] * sc[51]; - - // reaction 285: C2H5 + O <=> CH3CHO + H - qf[291] = sc[2] * sc[25]; - qr[291] = sc[1] * sc[52]; - - // reaction 286: HO2 + OH <=> H2O + O2 - qf[292] = sc[4] * sc[6]; - qr[292] = sc[3] * sc[5]; - - // reaction 287: CH3 + OH => CH2O + H2 - qf[293] = sc[4] * sc[12]; - qr[293] = 0.0; - - // reaction 289: CH2 + O2 => CO2 + 2 H - qf[294] = sc[3] * sc[10]; - qr[294] = 0.0; - - // reaction 290: CH2 + O2 <=> CH2O + O - qf[295] = sc[3] * sc[10]; - qr[295] = sc[2] * sc[17]; - - // reaction 291: 2 CH2 => C2H2 + 2 H - qf[296] = (sc[10] * sc[10]); - qr[296] = 0.0; - - // reaction 292: CH2(S) + H2O => CH2O + H2 - qf[297] = sc[5] * sc[11]; - qr[297] = 0.0; - - // reaction 293: C2H3 + O2 <=> CH2CHO + O - qf[298] = sc[3] * sc[23]; - qr[298] = sc[2] * sc[51]; - - // reaction 294: C2H3 + O2 <=> C2H2 + HO2 - qf[299] = sc[3] * sc[23]; - qr[299] = sc[6] * sc[22]; - - // reaction 295: CH3CHO + O <=> CH2CHO + OH - qf[300] = sc[2] * sc[52]; - qr[300] = sc[4] * sc[51]; - - // reaction 296: CH3CHO + O => CH3 + CO + OH - qf[301] = sc[2] * sc[52]; - qr[301] = 0.0; - - // reaction 297: CH3CHO + O2 => CH3 + CO + HO2 - qf[302] = sc[3] * sc[52]; - qr[302] = 0.0; - - // reaction 298: CH3CHO + H <=> CH2CHO + H2 - qf[303] = sc[1] * sc[52]; - qr[303] = sc[0] * sc[51]; - - // reaction 299: CH3CHO + H => CH3 + CO + H2 - qf[304] = sc[1] * sc[52]; - qr[304] = 0.0; - - // reaction 300: CH3CHO + OH => CH3 + CO + H2O - qf[305] = sc[4] * sc[52]; - qr[305] = 0.0; - - // reaction 301: CH3CHO + HO2 => CH3 + CO + H2O2 - qf[306] = sc[6] * sc[52]; - qr[306] = 0.0; - - // reaction 304: CH2CHO + O => CH2 + CO2 + H - qf[307] = sc[2] * sc[51]; - qr[307] = 0.0; - - // reaction 305: CH2CHO + O2 => CH2O + CO + OH - qf[308] = sc[3] * sc[51]; - qr[308] = 0.0; - - // reaction 306: CH2CHO + O2 => 2 HCO + OH - qf[309] = sc[3] * sc[51]; - qr[309] = 0.0; - - // reaction 307: CH2CHO + H <=> CH3 + HCO - qf[310] = sc[1] * sc[51]; - qr[310] = sc[12] * sc[16]; - - // reaction 308: CH2CHO + H <=> CH2CO + H2 - qf[311] = sc[1] * sc[51]; - qr[311] = sc[0] * sc[28]; - - // reaction 309: CH2CHO + OH <=> CH2CO + H2O - qf[312] = sc[4] * sc[51]; - qr[312] = sc[5] * sc[28]; - - // reaction 310: CH2CHO + OH <=> CH2OH + HCO - qf[313] = sc[4] * sc[51]; - qr[313] = sc[16] * sc[18]; - - // reaction 312: C3H8 + O <=> C3H7 + OH - qf[314] = sc[2] * sc[50]; - qr[314] = sc[4] * sc[49]; - - // reaction 313: C3H8 + H <=> C3H7 + H2 - qf[315] = sc[1] * sc[50]; - qr[315] = sc[0] * sc[49]; - - // reaction 314: C3H8 + OH <=> C3H7 + H2O - qf[316] = sc[4] * sc[50]; - qr[316] = sc[5] * sc[49]; - - // reaction 315: C3H7 + H2O2 <=> C3H8 + HO2 - qf[317] = sc[7] * sc[49]; - qr[317] = sc[6] * sc[50]; - - // reaction 316: C3H8 + CH3 <=> C3H7 + CH4 - qf[318] = sc[12] * sc[50]; - qr[318] = sc[13] * sc[49]; - - // reaction 318: C3H7 + O <=> C2H5 + CH2O - qf[319] = sc[2] * sc[49]; - qr[319] = sc[17] * sc[25]; - - // reaction 320: C3H7 + H <=> C2H5 + CH3 - qf[320] = sc[1] * sc[49]; - qr[320] = sc[12] * sc[25]; - - // reaction 321: C3H7 + OH <=> C2H5 + CH2OH - qf[321] = sc[4] * sc[49]; - qr[321] = sc[18] * sc[25]; - - // reaction 322: C3H7 + HO2 <=> C3H8 + O2 - qf[322] = sc[6] * sc[49]; - qr[322] = sc[3] * sc[50]; - - // reaction 323: C3H7 + HO2 => C2H5 + CH2O + OH - qf[323] = sc[6] * sc[49]; - qr[323] = 0.0; - - // reaction 324: C3H7 + CH3 <=> 2 C2H5 - qf[324] = sc[12] * sc[49]; - qr[324] = (sc[25] * sc[25]); - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 53; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[53]; - gibbs(g_RT, T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - amrex::Real refC = 101325 / 8.31446 * invT; - amrex::Real refCinv = 1 / refC; - - // Evaluate the kfs - amrex::Real k_f, Corr; - amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; - - // reaction 0: 2 O + M <=> O2 + M - k_f = 120000 * exp((-1) * logT); - Corr = mixture + (1.4) * sc[0] + (14.4) * sc[5] + sc[13] + (0.75) * sc[14] + - (2.6) * sc[15] + (2) * sc[26] + (-0.17) * sc[48]; - qf[29] *= Corr * k_f; - qr[29] *= Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC); - // reaction 1: H + O + M <=> OH + M - k_f = 500000 * exp((-1) * logT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[30] *= Corr * k_f; - qr[30] *= Corr * k_f * exp(-(g_RT[1] + g_RT[2] - g_RT[4])) * (refC); - // reaction 2: H2 + O <=> H + OH - k_f = 0.0387 * exp((2.7) * logT - (3150.13632793755) * invT); - qf[50] *= k_f; - qr[50] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[2] - g_RT[4])); - // reaction 3: HO2 + O <=> O2 + OH - k_f = 20000000; - qf[51] *= k_f; - qr[51] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6])); - // reaction 4: H2O2 + O <=> HO2 + OH - k_f = 9.63 * exp((2) * logT - (2012.86666321888) * invT); - qf[52] *= k_f; - qr[52] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[6] + g_RT[7])); - // reaction 5: CH + O <=> CO + H - k_f = 57000000; - qf[53] *= k_f; - qr[53] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[9] - g_RT[14])); - // reaction 6: CH2 + O <=> H + HCO - k_f = 80000000; - qf[54] *= k_f; - qr[54] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[10] - g_RT[16])); - // reaction 7: CH2(S) + O <=> CO + H2 - k_f = 15000000; - qf[55] *= k_f; - qr[55] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[11] - g_RT[14])); - // reaction 8: CH2(S) + O <=> H + HCO - k_f = 15000000; - qf[56] *= k_f; - qr[56] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[11] - g_RT[16])); - // reaction 9: CH3 + O <=> CH2O + H - k_f = 50600000; - qf[57] *= k_f; - qr[57] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[12] - g_RT[17])); - // reaction 10: CH4 + O <=> CH3 + OH - k_f = 1020 * exp((1.5) * logT - (4327.66332592059) * invT); - qf[58] *= k_f; - qr[58] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[12] + g_RT[13])); - // reaction 11: CO + O (+M) <=> CO2 (+M) - k_f = 18000 * exp(-(1200.17174794426) * invT); - Corr = mixture + sc[0] + (5) * sc[3] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - (2.5) * sc[15] + (2) * sc[26] + (-0.5) * sc[48]; - redP = Corr / k_f * 602 * exp(-(1509.64999741416) * invT); - Corr = redP / (1. + redP); - qf[26] *= Corr * k_f; - qr[26] *= Corr * k_f * exp(-(g_RT[2] + g_RT[14] - g_RT[15])) * (refC); - // reaction 12: HCO + O <=> CO + OH - k_f = 30000000; - qf[59] *= k_f; - qr[59] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[14] + g_RT[16])); - // reaction 13: HCO + O <=> CO2 + H - k_f = 30000000; - qf[60] *= k_f; - qr[60] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[15] + g_RT[16])); - // reaction 14: CH2O + O <=> HCO + OH - k_f = 39000000 * exp(-(1781.38699694871) * invT); - qf[61] *= k_f; - qr[61] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[16] + g_RT[17])); - // reaction 15: CH2OH + O <=> CH2O + OH - k_f = 10000000; - qf[62] *= k_f; - qr[62] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[18])); - // reaction 16: CH3O + O <=> CH2O + OH - k_f = 10000000; - qf[63] *= k_f; - qr[63] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[19])); - // reaction 17: CH3OH + O <=> CH2OH + OH - k_f = 0.388 * exp((2.5) * logT - (1559.97166399463) * invT); - qf[64] *= k_f; - qr[64] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[18] + g_RT[20])); - // reaction 18: CH3OH + O <=> CH3O + OH - k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); - qf[65] *= k_f; - qr[65] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[19] + g_RT[20])); - // reaction 19: C2H + O <=> CH + CO - k_f = 50000000; - qf[66] *= k_f; - qr[66] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[14] + g_RT[21])); - // reaction 20: C2H2 + O <=> H + HCCO - k_f = 13.5 * exp((2) * logT - (956.111665028967) * invT); - qf[67] *= k_f; - qr[67] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[22] - g_RT[27])); - // reaction 21: C2H2 + O <=> C2H + OH - k_f = 46000000000000 * exp((-1.41) * logT - (14568.1224750466) * invT); - qf[68] *= k_f; - qr[68] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[21] + g_RT[22])); - // reaction 22: C2H2 + O <=> CH2 + CO - k_f = 6.94 * exp((2) * logT - (956.111665028967) * invT); - qf[69] *= k_f; - qr[69] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[14] + g_RT[22])); - // reaction 23: C2H3 + O <=> CH2CO + H - k_f = 30000000; - qf[70] *= k_f; - qr[70] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[23] - g_RT[28])); - // reaction 24: C2H4 + O <=> CH3 + HCO - k_f = 12.5 * exp((1.83) * logT - (110.707666477038) * invT); - qf[71] *= k_f; - qr[71] *= k_f * exp(-(g_RT[2] - g_RT[12] - g_RT[16] + g_RT[24])); - // reaction 25: C2H5 + O <=> CH2O + CH3 - k_f = 22400000; - qf[72] *= k_f; - qr[72] *= k_f * exp(-(g_RT[2] - g_RT[12] - g_RT[17] + g_RT[25])); - // reaction 26: C2H6 + O <=> C2H5 + OH - k_f = 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); - qf[73] *= k_f; - qr[73] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[25] + g_RT[26])); - // reaction 27: HCCO + O <=> 2 CO + H - k_f = 100000000; - qf[74] *= k_f; - qr[74] *= k_f * exp(-(-g_RT[1] + g_RT[2] - 2.000000 * g_RT[14] + g_RT[27])) * - (refCinv); - // reaction 28: CH2CO + O <=> HCCO + OH - k_f = 10000000 * exp(-(4025.73332643776) * invT); - qf[75] *= k_f; - qr[75] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[27] + g_RT[28])); - // reaction 29: CH2CO + O <=> CH2 + CO2 - k_f = 1750000 * exp(-(679.342498836372) * invT); - qf[76] *= k_f; - qr[76] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[15] + g_RT[28])); - // reaction 30: CO + O2 <=> CO2 + O - k_f = 2500000 * exp(-(24053.7566254656) * invT); - qf[77] *= k_f; - qr[77] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[14] - g_RT[15])); - // reaction 31: CH2O + O2 <=> HCO + HO2 - k_f = 100000000 * exp(-(20128.6666321888) * invT); - qf[78] *= k_f; - qr[78] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[16] + g_RT[17])); - // reaction 32: H + O2 + M <=> HO2 + M - k_f = 2800000 * exp((-0.86) * logT); - Corr = mixture + (-1) * sc[3] + (-1) * sc[5] + (-0.25) * sc[14] + - (0.5) * sc[15] + (0.5) * sc[26] + (-1) * sc[47] + (-1) * sc[48]; - qf[31] *= Corr * k_f; - qr[31] *= Corr * k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); - // reaction 33: H + O2 + O2 <=> HO2 + O2 - k_f = 20800000 * exp((-1.24) * logT); - qf[32] *= k_f; - qr[32] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); - // reaction 34: H + O2 + H2O <=> HO2 + H2O - k_f = 11260000 * exp((-0.76) * logT); - qf[33] *= k_f; - qr[33] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); - // reaction 35: H + O2 + N2 <=> HO2 + N2 - k_f = 26000000 * exp((-1.24) * logT); - qf[34] *= k_f; - qr[34] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); - // reaction 36: H + O2 + AR <=> HO2 + AR - k_f = 700000 * exp((-0.8) * logT); - qf[35] *= k_f; - qr[35] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); - // reaction 37: H + O2 <=> O + OH - k_f = 26500000000 * exp((-0.6707) * logT - (8575.31520197823) * invT); - qf[79] *= k_f; - qr[79] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4])); - // reaction 38: 2 H + M <=> H2 + M - k_f = 1000000 * exp((-1) * logT); - Corr = mixture + (-1) * sc[0] + (-1) * sc[5] + sc[13] + (-1) * sc[15] + - (2) * sc[26] + (-0.37) * sc[48]; - qf[36] *= Corr * k_f; - qr[36] *= Corr * k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); - // reaction 39: 2 H + H2 <=> H2 + H2 - k_f = 90000 * exp((-0.6) * logT); - qf[37] *= k_f; - qr[37] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); - // reaction 40: 2 H + H2O <=> H2 + H2O - k_f = 60000000 * exp((-1.25) * logT); - qf[38] *= k_f; - qr[38] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); - // reaction 41: 2 H + CO2 <=> H2 + CO2 - k_f = 550000000 * exp((-2) * logT); - qf[39] *= k_f; - qr[39] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); - // reaction 42: H + OH + M <=> H2O + M - k_f = 22000000000 * exp((-2) * logT); - Corr = mixture + (-0.27) * sc[0] + (2.65) * sc[5] + sc[13] + (2) * sc[26] + - (-0.62) * sc[48]; - qf[40] *= Corr * k_f; - qr[40] *= Corr * k_f * exp(-(g_RT[1] + g_RT[4] - g_RT[5])) * (refC); - // reaction 43: H + HO2 <=> H2O + O - k_f = 3970000 * exp(-(337.658382754967) * invT); - qf[80] *= k_f; - qr[80] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[5] + g_RT[6])); - // reaction 44: H + HO2 <=> H2 + O2 - k_f = 44800000 * exp(-(537.435399079441) * invT); - qf[81] *= k_f; - qr[81] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] + g_RT[6])); - // reaction 45: H + HO2 <=> 2 OH - k_f = 84000000 * exp(-(319.542582785997) * invT); - qf[82] *= k_f; - qr[82] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[4] + g_RT[6])); - // reaction 46: H + H2O2 <=> H2 + HO2 - k_f = 12.1 * exp((2) * logT - (2616.72666218454) * invT); - qf[83] *= k_f; - qr[83] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[6] + g_RT[7])); - // reaction 47: H + H2O2 <=> H2O + OH - k_f = 10000000 * exp(-(1811.57999689699) * invT); - qf[84] *= k_f; - qr[84] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[5] + g_RT[7])); - // reaction 48: CH + H <=> C + H2 - k_f = 165000000; - qf[85] *= k_f; - qr[85] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[8] + g_RT[9])); - // reaction 49: CH2 + H (+M) <=> CH3 (+M) - k_f = 600000000; - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 104000000000000 * - exp(-2.76 * logT - (805.146665287552) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.438) * exp(-T * 0.010989010989011) + - 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[0] *= Corr * k_f; - qr[0] *= Corr * k_f * exp(-(g_RT[1] + g_RT[10] - g_RT[12])) * (refC); - // reaction 50: CH2(S) + H <=> CH + H2 - k_f = 30000000; - qf[86] *= k_f; - qr[86] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[11])); - // reaction 51: CH3 + H (+M) <=> CH4 (+M) - k_f = 13900000000 * exp((-0.534) * logT - (269.72413287133) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + (2) * sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 2.62e+21 * exp(-4.76 * logT - (1227.84866456352) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.217) * exp(-T * 0.0135135135135135) + - 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[1] *= Corr * k_f; - qr[1] *= Corr * k_f * exp(-(g_RT[1] + g_RT[12] - g_RT[13])) * (refC); - // reaction 52: CH4 + H <=> CH3 + H2 - k_f = 660 * exp((1.62) * logT - (5454.86865732316) * invT); - qf[87] *= k_f; - qr[87] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[12] + g_RT[13])); - // reaction 53: H + HCO (+M) <=> CH2O (+M) - k_f = 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = - Corr / k_f * 2470000000000 * exp(-2.57 * logT - (213.867082967006) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2176) * exp(-T * 0.003690036900369) + - 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[2] *= Corr * k_f; - qr[2] *= Corr * k_f * exp(-(g_RT[1] + g_RT[16] - g_RT[17])) * (refC); - // reaction 54: H + HCO <=> CO + H2 - k_f = 73400000; - qf[88] *= k_f; - qr[88] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[14] + g_RT[16])); - // reaction 55: CH2O + H (+M) <=> CH2OH (+M) - k_f = 540000 * exp((0.454) * logT - (1811.57999689699) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = Corr / k_f * 1.27e+20 * exp(-4.82 * logT - (3286.00482770482) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2813) * exp(-T * 0.00970873786407767) + - 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[3] *= Corr * k_f; - qr[3] *= Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[18])) * (refC); - // reaction 56: CH2O + H (+M) <=> CH3O (+M) - k_f = 540000 * exp((0.454) * logT - (1308.36333109227) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = Corr / k_f * 2.2e+18 * exp(-4.8 * logT - (2797.88466187424) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.242) * exp(-T * 0.0106382978723404) + - 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[4] *= Corr * k_f; - qr[4] *= Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[19])) * (refC); - // reaction 57: CH2O + H <=> H2 + HCO - k_f = 57.4 * exp((1.9) * logT - (1379.82009763654) * invT); - qf[89] *= k_f; - qr[89] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[16] + g_RT[17])); - // reaction 58: CH2OH + H (+M) <=> CH3OH (+M) - k_f = 1055000 * exp((0.5) * logT - (43.2766332592059) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = Corr / k_f * 4.36e+19 * exp(-4.65 * logT - (2556.34066228798) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4) * exp(-T * 0.01) + 0.6 * exp(-T * 1.11111111111111e-05) + - exp(-10000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[5] *= Corr * k_f; - qr[5] *= Corr * k_f * exp(-(g_RT[1] + g_RT[18] - g_RT[20])) * (refC); - // reaction 59: CH2OH + H <=> CH2O + H2 - k_f = 20000000; - qf[90] *= k_f; - qr[90] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[18])); - // reaction 60: CH2OH + H <=> CH3 + OH - k_f = 165000 * exp((0.65) * logT - (-142.91353308854) * invT); - qf[91] *= k_f; - qr[91] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[18])); - // reaction 61: CH2OH + H <=> CH2(S) + H2O - k_f = 32800000 * exp((-0.09) * logT - (306.962166140879) * invT); - qf[92] *= k_f; - qr[92] *= k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[18])); - // reaction 62: CH3O + H (+M) <=> CH3OH (+M) - k_f = 2430000 * exp((0.515) * logT - (25.160833290236) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = Corr / k_f * 4.66e+29 * exp(-7.44 * logT - (7085.29065453045) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.3) * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + - exp(-10000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[6] *= Corr * k_f; - qr[6] *= Corr * k_f * exp(-(g_RT[1] + g_RT[19] - g_RT[20])) * (refC); - // reaction 63: CH3O + H <=> CH2OH + H - k_f = 41.5 * exp((1.63) * logT - (968.188865008281) * invT); - qf[93] *= k_f; - qr[93] *= k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[18] + g_RT[19])); - // reaction 64: CH3O + H <=> CH2O + H2 - k_f = 20000000; - qf[94] *= k_f; - qr[94] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[19])); - // reaction 65: CH3O + H <=> CH3 + OH - k_f = 1500000 * exp((0.5) * logT - (-55.3538332385192) * invT); - qf[95] *= k_f; - qr[95] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[19])); - // reaction 66: CH3O + H <=> CH2(S) + H2O - k_f = 262000000 * exp((-0.23) * logT - (538.44183241105) * invT); - qf[96] *= k_f; - qr[96] *= k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[19])); - // reaction 67: CH3OH + H <=> CH2OH + H2 - k_f = 17 * exp((2.1) * logT - (2450.66516246898) * invT); - qf[97] *= k_f; - qr[97] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[18] + g_RT[20])); - // reaction 68: CH3OH + H <=> CH3O + H2 - k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); - qf[98] *= k_f; - qr[98] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[19] + g_RT[20])); - // reaction 69: C2H + H (+M) <=> C2H2 (+M) - k_f = 100000000000 * exp((-1) * logT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 3.75e+21 * exp(-4.8 * logT - (956.111665028967) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.3536) * exp(-T * 0.00757575757575758) + - 0.6464 * exp(-T * 0.000760456273764259) + exp(-5566 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[7] *= Corr * k_f; - qr[7] *= Corr * k_f * exp(-(g_RT[1] + g_RT[21] - g_RT[22])) * (refC); - // reaction 70: C2H2 + H (+M) <=> C2H3 (+M) - k_f = 5600000 * exp(-(1207.71999793133) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 3.8e+28 * exp(-7.27 * logT - (3633.22432711008) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2493) * exp(-T * 0.0101522842639594) + - 0.7507 * exp(-T * 0.000768049155145929) + exp(-4167 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[8] *= Corr * k_f; - qr[8] *= Corr * k_f * exp(-(g_RT[1] + g_RT[22] - g_RT[23])) * (refC); - // reaction 71: C2H3 + H (+M) <=> C2H4 (+M) - k_f = 6080000 * exp((0.27) * logT - (140.900666425322) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.67933047167) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.218) * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[9] *= Corr * k_f; - qr[9] *= Corr * k_f * exp(-(g_RT[1] + g_RT[23] - g_RT[24])) * (refC); - // reaction 72: C2H3 + H <=> C2H2 + H2 - k_f = 30000000; - qf[99] *= k_f; - qr[99] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[22] + g_RT[23])); - // reaction 73: C2H4 + H (+M) <=> C2H5 (+M) - k_f = 540000 * exp((0.454) * logT - (915.85433176459) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 6e+29 * exp(-7.62 * logT - (3507.4201606589) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.0247000000000001) * exp(-T * 0.00476190476190476) + - 0.9753 * exp(-T * 0.00101626016260163) + exp(-4374 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[10] *= Corr * k_f; - qr[10] *= Corr * k_f * exp(-(g_RT[1] + g_RT[24] - g_RT[25])) * (refC); - // reaction 74: C2H4 + H <=> C2H3 + H2 - k_f = 1.325 * exp((2.53) * logT - (6159.37198944977) * invT); - qf[100] *= k_f; - qr[100] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[23] + g_RT[24])); - // reaction 75: C2H5 + H (+M) <=> C2H6 (+M) - k_f = 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3364.00341090455) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.1578) * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[11] *= Corr * k_f; - qr[11] *= Corr * k_f * exp(-(g_RT[1] + g_RT[25] - g_RT[26])) * (refC); - // reaction 76: C2H5 + H <=> C2H4 + H2 - k_f = 2000000; - qf[101] *= k_f; - qr[101] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[24] + g_RT[25])); - // reaction 77: C2H6 + H <=> C2H5 + H2 - k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); - qf[102] *= k_f; - qr[102] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[25] + g_RT[26])); - // reaction 78: H + HCCO <=> CH2(S) + CO - k_f = 100000000; - qf[103] *= k_f; - qr[103] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[14] + g_RT[27])); - // reaction 79: CH2CO + H <=> H2 + HCCO - k_f = 50000000 * exp(-(4025.73332643776) * invT); - qf[104] *= k_f; - qr[104] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[27] + g_RT[28])); - // reaction 80: CH2CO + H <=> CH3 + CO - k_f = 11300000 * exp(-(1725.02673037858) * invT); - qf[105] *= k_f; - qr[105] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[14] + g_RT[28])); - // reaction 81: H + HCCOH <=> CH2CO + H - k_f = 10000000; - qf[106] *= k_f; - qr[106] *= k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[28] + g_RT[29])); - // reaction 82: CO + H2 (+M) <=> CH2O (+M) - k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 5.07e+15 * exp(-3.42 * logT - (42446.3257606281) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.0679999999999999) * exp(-T * 0.0050761421319797) + - 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[12] *= Corr * k_f; - qr[12] *= Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[17])) * (refC); - // reaction 83: H2 + OH <=> H + H2O - k_f = 216 * exp((1.51) * logT - (1726.03316371019) * invT); - qf[107] *= k_f; - qr[107] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[4] - g_RT[5])); - // reaction 84: 2 OH (+M) <=> H2O2 (+M) - k_f = 74000000 * exp((-0.37) * logT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 2300000 * exp(-0.9 * logT - (-855.468331868023) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2654) * exp(-T * 0.0106382978723404) + - 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[13] *= Corr * k_f; - qr[13] *= Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[7])) * (refC); - // reaction 85: 2 OH <=> H2O + O - k_f = 0.0357 * exp((2.4) * logT - (-1061.78716484796) * invT); - qf[108] *= k_f; - qr[108] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[4] - g_RT[5])); - // reaction 86: HO2 + OH <=> H2O + O2 - k_f = 14500000 * exp(-(-251.60833290236) * invT); - qf[109] *= k_f; - qr[109] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])); - // reaction 87: H2O2 + OH <=> H2O + HO2 - k_f = 2000000 * exp(-(214.873516298615) * invT); - qf[110] *= k_f; - qr[110] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); - // reaction 88: H2O2 + OH <=> H2O + HO2 - k_f = 1700000000000 * exp(-(14799.6021413168) * invT); - qf[111] *= k_f; - qr[111] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); - // reaction 89: C + OH <=> CO + H - k_f = 50000000; - qf[112] *= k_f; - qr[112] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[8] - g_RT[14])); - // reaction 90: CH + OH <=> H + HCO - k_f = 30000000; - qf[113] *= k_f; - qr[113] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[9] - g_RT[16])); - // reaction 91: CH2 + OH <=> CH2O + H - k_f = 20000000; - qf[114] *= k_f; - qr[114] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[10] - g_RT[17])); - // reaction 92: CH2 + OH <=> CH + H2O - k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); - qf[115] *= k_f; - qr[115] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[9] + g_RT[10])); - // reaction 93: CH2(S) + OH <=> CH2O + H - k_f = 30000000; - qf[116] *= k_f; - qr[116] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[11] - g_RT[17])); - // reaction 94: CH3 + OH (+M) <=> CH3OH (+M) - k_f = 2790000000000 * exp((-1.43) * logT - (669.278165520277) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = Corr / k_f * 4e+24 * exp(-5.92 * logT - (1580.10033062682) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.588) * exp(-T * 0.00512820512820513) + - 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[14] *= Corr * k_f; - qr[14] *= Corr * k_f * exp(-(g_RT[4] + g_RT[12] - g_RT[20])) * (refC); - // reaction 95: CH3 + OH <=> CH2 + H2O - k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); - qf[117] *= k_f; - qr[117] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[10] + g_RT[12])); - // reaction 96: CH3 + OH <=> CH2(S) + H2O - k_f = 644000000000 * exp((-1.34) * logT - (713.058015445288) * invT); - qf[118] *= k_f; - qr[118] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[12])); - // reaction 97: CH4 + OH <=> CH3 + H2O - k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); - qf[119] *= k_f; - qr[119] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[12] + g_RT[13])); - // reaction 98: CO + OH <=> CO2 + H - k_f = 47.6 * exp((1.228) * logT - (35.2251666063304) * invT); - qf[120] *= k_f; - qr[120] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[14] - g_RT[15])); - // reaction 99: HCO + OH <=> CO + H2O - k_f = 50000000; - qf[121] *= k_f; - qr[121] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[14] + g_RT[16])); - // reaction 100: CH2O + OH <=> H2O + HCO - k_f = 3430 * exp((1.18) * logT - (-224.93784961471) * invT); - qf[122] *= k_f; - qr[122] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[16] + g_RT[17])); - // reaction 101: CH2OH + OH <=> CH2O + H2O - k_f = 5000000; - qf[123] *= k_f; - qr[123] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[18])); - // reaction 102: CH3O + OH <=> CH2O + H2O - k_f = 5000000; - qf[124] *= k_f; - qr[124] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19])); - // reaction 103: CH3OH + OH <=> CH2OH + H2O - k_f = 1.44 * exp((2) * logT - (-422.701999275965) * invT); - qf[125] *= k_f; - qr[125] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[18] + g_RT[20])); - // reaction 104: CH3OH + OH <=> CH3O + H2O - k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); - qf[126] *= k_f; - qr[126] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[19] + g_RT[20])); - // reaction 105: C2H + OH <=> H + HCCO - k_f = 20000000; - qf[127] *= k_f; - qr[127] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[21] - g_RT[27])); - // reaction 106: C2H2 + OH <=> CH2CO + H - k_f = 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); - qf[128] *= k_f; - qr[128] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[28])); - // reaction 107: C2H2 + OH <=> H + HCCOH - k_f = 0.504 * exp((2.3) * logT - (6793.42498836372) * invT); - qf[129] *= k_f; - qr[129] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[29])); - // reaction 108: C2H2 + OH <=> C2H + H2O - k_f = 33.7 * exp((2) * logT - (7045.03332126608) * invT); - qf[130] *= k_f; - qr[130] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[21] + g_RT[22])); - // reaction 109: C2H2 + OH <=> CH3 + CO - k_f = 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); - qf[131] *= k_f; - qr[131] *= k_f * exp(-(g_RT[4] - g_RT[12] - g_RT[14] + g_RT[22])); - // reaction 110: C2H3 + OH <=> C2H2 + H2O - k_f = 5000000; - qf[132] *= k_f; - qr[132] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[23])); - // reaction 111: C2H4 + OH <=> C2H3 + H2O - k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); - qf[133] *= k_f; - qr[133] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[23] + g_RT[24])); - // reaction 112: C2H6 + OH <=> C2H5 + H2O - k_f = 3.54 * exp((2.12) * logT - (437.798499250106) * invT); - qf[134] *= k_f; - qr[134] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[25] + g_RT[26])); - // reaction 113: CH2CO + OH <=> H2O + HCCO - k_f = 7500000 * exp(-(1006.43333160944) * invT); - qf[135] *= k_f; - qr[135] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[27] + g_RT[28])); - // reaction 114: 2 HO2 <=> H2O2 + O2 - k_f = 130000 * exp(-(-820.243165261693) * invT); - qf[136] *= k_f; - qr[136] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); - // reaction 115: 2 HO2 <=> H2O2 + O2 - k_f = 420000000 * exp(-(6038.59998965664) * invT); - qf[137] *= k_f; - qr[137] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); - // reaction 116: CH2 + HO2 <=> CH2O + OH - k_f = 20000000; - qf[138] *= k_f; - qr[138] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[10] - g_RT[17])); - // reaction 117: CH3 + HO2 <=> CH4 + O2 - k_f = 1000000; - qf[139] *= k_f; - qr[139] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[12] - g_RT[13])); - // reaction 118: CH3 + HO2 <=> CH3O + OH - k_f = 37800000; - qf[140] *= k_f; - qr[140] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[12] - g_RT[19])); - // reaction 119: CO + HO2 <=> CO2 + OH - k_f = 150000000 * exp(-(11875.9133129914) * invT); - qf[141] *= k_f; - qr[141] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[14] - g_RT[15])); - // reaction 120: CH2O + HO2 <=> H2O2 + HCO - k_f = 5.6 * exp((2) * logT - (6038.59998965664) * invT); - qf[142] *= k_f; - qr[142] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[16] + g_RT[17])); - // reaction 121: C + O2 <=> CO + O - k_f = 58000000 * exp(-(289.852799503519) * invT); - qf[143] *= k_f; - qr[143] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[8] - g_RT[14])); - // reaction 122: C + CH2 <=> C2H + H - k_f = 50000000; - qf[144] *= k_f; - qr[144] *= k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[10] - g_RT[21])); - // reaction 123: C + CH3 <=> C2H2 + H - k_f = 50000000; - qf[145] *= k_f; - qr[145] *= k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[12] - g_RT[22])); - // reaction 124: CH + O2 <=> HCO + O - k_f = 67100000; - qf[146] *= k_f; - qr[146] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[16])); - // reaction 125: CH + H2 <=> CH2 + H - k_f = 108000000 * exp(-(1565.00383065268) * invT); - qf[147] *= k_f; - qr[147] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[9] - g_RT[10])); - // reaction 126: CH + H2O <=> CH2O + H - k_f = 5710000 * exp(-(-379.928582682563) * invT); - qf[148] *= k_f; - qr[148] *= k_f * exp(-(-g_RT[1] + g_RT[5] + g_RT[9] - g_RT[17])); - // reaction 127: CH + CH2 <=> C2H2 + H - k_f = 40000000; - qf[149] *= k_f; - qr[149] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[10] - g_RT[22])); - // reaction 128: CH + CH3 <=> C2H3 + H - k_f = 30000000; - qf[150] *= k_f; - qr[150] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[12] - g_RT[23])); - // reaction 129: CH + CH4 <=> C2H4 + H - k_f = 60000000; - qf[151] *= k_f; - qr[151] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[13] - g_RT[24])); - // reaction 130: CH + CO (+M) <=> HCCO (+M) - k_f = 50000000; - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 2.69e+16 * exp(-3.74 * logT - (974.227464997937) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4243) * exp(-T * 0.00421940928270042) + - 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[15] *= Corr * k_f; - qr[15] *= Corr * k_f * exp(-(g_RT[9] + g_RT[14] - g_RT[27])) * (refC); - // reaction 131: CH + CO2 <=> CO + HCO - k_f = 190000000 * exp(-(7946.79758638813) * invT); - qf[152] *= k_f; - qr[152] *= k_f * exp(-(g_RT[9] - g_RT[14] + g_RT[15] - g_RT[16])); - // reaction 132: CH + CH2O <=> CH2CO + H - k_f = 94600000 * exp(-(-259.156582889431) * invT); - qf[153] *= k_f; - qr[153] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[17] - g_RT[28])); - // reaction 133: CH + HCCO <=> C2H2 + CO - k_f = 50000000; - qf[154] *= k_f; - qr[154] *= k_f * exp(-(g_RT[9] - g_RT[14] - g_RT[22] + g_RT[27])); - // reaction 134: CH2 + O2 => CO + H + OH - k_f = 5000000 * exp(-(754.82499870708) * invT); - qf[155] *= k_f; - qr[155] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[10] - g_RT[14])) * - (refCinv); - // reaction 135: CH2 + H2 <=> CH3 + H - k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); - qf[156] *= k_f; - qr[156] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[10] - g_RT[12])); - // reaction 136: 2 CH2 <=> C2H2 + H2 - k_f = 1600000000 * exp(-(6010.41985637157) * invT); - qf[157] *= k_f; - qr[157] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[10] - g_RT[22])); - // reaction 137: CH2 + CH3 <=> C2H4 + H - k_f = 40000000; - qf[158] *= k_f; - qr[158] *= k_f * exp(-(-g_RT[1] + g_RT[10] + g_RT[12] - g_RT[24])); - // reaction 138: CH2 + CH4 <=> 2 CH3 - k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); - qf[159] *= k_f; - qr[159] *= k_f * exp(-(g_RT[10] - 2.000000 * g_RT[12] + g_RT[13])); - // reaction 139: CH2 + CO (+M) <=> CH2CO (+M) - k_f = 810000 * exp((0.5) * logT - (2269.50716277929) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.32224388449) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4093) * exp(-T * 0.00363636363636364) + - 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[16] *= Corr * k_f; - qr[16] *= Corr * k_f * exp(-(g_RT[10] + g_RT[14] - g_RT[28])) * (refC); - // reaction 140: CH2 + HCCO <=> C2H3 + CO - k_f = 30000000; - qf[160] *= k_f; - qr[160] *= k_f * exp(-(g_RT[10] - g_RT[14] - g_RT[23] + g_RT[27])); - // reaction 141: CH2(S) + N2 <=> CH2 + N2 - k_f = 15000000 * exp(-(301.929999482832) * invT); - qf[161] *= k_f; - qr[161] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[47] - g_RT[47])); - // reaction 142: AR + CH2(S) <=> AR + CH2 - k_f = 9000000 * exp(-(301.929999482832) * invT); - qf[162] *= k_f; - qr[162] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[48] - g_RT[48])); - // reaction 143: CH2(S) + O2 <=> CO + H + OH - k_f = 28000000; - qf[163] *= k_f; - qr[163] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[11] - g_RT[14])) * - (refCinv); - // reaction 144: CH2(S) + O2 <=> CO + H2O - k_f = 12000000; - qf[164] *= k_f; - qr[164] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[11] - g_RT[14])); - // reaction 145: CH2(S) + H2 <=> CH3 + H - k_f = 70000000; - qf[165] *= k_f; - qr[165] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[11] - g_RT[12])); - // reaction 146: CH2(S) + H2O (+M) <=> CH3OH (+M) - k_f = 482000000000 * exp((-1.16) * logT - (576.183082346404) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = Corr / k_f * 1.88e+26 * exp(-6.36 * logT - (2536.21199565579) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.3973) * exp(-T * 0.00480769230769231) + - 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[17] *= Corr * k_f; - qr[17] *= Corr * k_f * exp(-(g_RT[5] + g_RT[11] - g_RT[20])) * (refC); - // reaction 147: CH2(S) + H2O <=> CH2 + H2O - k_f = 30000000; - qf[166] *= k_f; - qr[166] *= k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[10] + g_RT[11])); - // reaction 148: CH2(S) + CH3 <=> C2H4 + H - k_f = 12000000 * exp(-(-286.83349950869) * invT); - qf[167] *= k_f; - qr[167] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[12] - g_RT[24])); - // reaction 149: CH2(S) + CH4 <=> 2 CH3 - k_f = 16000000 * exp(-(-286.83349950869) * invT); - qf[168] *= k_f; - qr[168] *= k_f * exp(-(g_RT[11] - 2.000000 * g_RT[12] + g_RT[13])); - // reaction 150: CH2(S) + CO <=> CH2 + CO - k_f = 9000000; - qf[169] *= k_f; - qr[169] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[14] - g_RT[14])); - // reaction 151: CH2(S) + CO2 <=> CH2 + CO2 - k_f = 7000000; - qf[170] *= k_f; - qr[170] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[15] - g_RT[15])); - // reaction 152: CH2(S) + CO2 <=> CH2O + CO - k_f = 14000000; - qf[171] *= k_f; - qr[171] *= k_f * exp(-(g_RT[11] - g_RT[14] + g_RT[15] - g_RT[17])); - // reaction 153: C2H6 + CH2(S) <=> C2H5 + CH3 - k_f = 40000000 * exp(-(-276.769166192596) * invT); - qf[172] *= k_f; - qr[172] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[25] + g_RT[26])); - // reaction 154: CH3 + O2 <=> CH3O + O - k_f = 35600000 * exp(-(15338.0439737279) * invT); - qf[173] *= k_f; - qr[173] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[19])); - // reaction 155: CH3 + O2 <=> CH2O + OH - k_f = 2310000 * exp(-(10222.8465658229) * invT); - qf[174] *= k_f; - qr[174] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[17])); - // reaction 156: CH3 + H2O2 <=> CH4 + HO2 - k_f = 0.0245 * exp((2.47) * logT - (2606.66232886845) * invT); - qf[175] *= k_f; - qr[175] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[12] - g_RT[13])); - // reaction 157: 2 CH3 (+M) <=> C2H6 (+M) - k_f = 67700000000 * exp((-1.18) * logT - (329.103699436287) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 3.4e+29 * exp(-7.03 * logT - (1389.88443095264) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.381) * exp(-T * 0.0136612021857923) + - 0.619 * exp(-T * 0.000847457627118644) + exp(-9999 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[18] *= Corr * k_f; - qr[18] *= Corr * k_f * exp(-(2.000000 * g_RT[12] - g_RT[26])) * (refC); - // reaction 158: 2 CH3 <=> C2H5 + H - k_f = 6840000 * exp((0.1) * logT - (5334.09665753003) * invT); - qf[176] *= k_f; - qr[176] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[12] - g_RT[25])); - // reaction 159: CH3 + HCO <=> CH4 + CO - k_f = 26480000; - qf[177] *= k_f; - qr[177] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[14] + g_RT[16])); - // reaction 160: CH2O + CH3 <=> CH4 + HCO - k_f = 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); - qf[178] *= k_f; - qr[178] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[16] + g_RT[17])); - // reaction 161: CH3 + CH3OH <=> CH2OH + CH4 - k_f = 30 * exp((1.5) * logT - (5001.97365809891) * invT); - qf[179] *= k_f; - qr[179] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[18] + g_RT[20])); - // reaction 162: CH3 + CH3OH <=> CH3O + CH4 - k_f = 10 * exp((1.5) * logT - (5001.97365809891) * invT); - qf[180] *= k_f; - qr[180] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[19] + g_RT[20])); - // reaction 163: C2H4 + CH3 <=> C2H3 + CH4 - k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); - qf[181] *= k_f; - qr[181] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[23] + g_RT[24])); - // reaction 164: C2H6 + CH3 <=> C2H5 + CH4 - k_f = 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); - qf[182] *= k_f; - qr[182] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[25] + g_RT[26])); - // reaction 165: HCO + H2O <=> CO + H + H2O - k_f = 1500000000000 * exp((-1) * logT - (8554.68331868023) * invT); - qf[41] *= k_f; - qr[41] *= k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * (refCinv); - // reaction 166: HCO + M <=> CO + H + M - k_f = 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); - Corr = mixture + sc[0] + (-1) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - qf[42] *= Corr * k_f; - qr[42] *= Corr * k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * (refCinv); - // reaction 167: HCO + O2 <=> CO + HO2 - k_f = 13450000 * exp(-(201.286666321888) * invT); - qf[183] *= k_f; - qr[183] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[14] + g_RT[16])); - // reaction 168: CH2OH + O2 <=> CH2O + HO2 - k_f = 18000000 * exp(-(452.894999224248) * invT); - qf[184] *= k_f; - qr[184] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[18])); - // reaction 169: CH3O + O2 <=> CH2O + HO2 - k_f = 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); - qf[185] *= k_f; - qr[185] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[19])); - // reaction 170: C2H + O2 <=> CO + HCO - k_f = 10000000 * exp(-(-379.928582682563) * invT); - qf[186] *= k_f; - qr[186] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[16] + g_RT[21])); - // reaction 171: C2H + H2 <=> C2H2 + H - k_f = 56800 * exp((0.9) * logT - (1002.91081494881) * invT); - qf[187] *= k_f; - qr[187] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[21] - g_RT[22])); - // reaction 172: C2H3 + O2 <=> CH2O + HCO - k_f = 45800000000 * exp((-1.39) * logT - (510.76491579179) * invT); - qf[188] *= k_f; - qr[188] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[17] + g_RT[23])); - // reaction 173: C2H4 (+M) <=> C2H2 + H2 (+M) - k_f = 8000000000000 * exp((0.44) * logT - (43664.1100918755) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 1.58e+45 * exp(-9.3 * logT - (49214.5899157016) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2655) * exp(-T * 0.00555555555555556) + - 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[19] *= Corr * k_f; - qr[19] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[22] + g_RT[24])) * (refCinv); - // reaction 174: C2H5 + O2 <=> C2H4 + HO2 - k_f = 840000 * exp(-(1949.96457999329) * invT); - qf[189] *= k_f; - qr[189] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[24] + g_RT[25])); - // reaction 175: HCCO + O2 <=> 2 CO + OH - k_f = 3200000 * exp(-(429.747032597231) * invT); - qf[190] *= k_f; - qr[190] *= k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[14] + g_RT[27])) * - (refCinv); - // reaction 176: 2 HCCO <=> C2H2 + 2 CO - k_f = 10000000; - qf[191] *= k_f; - qr[191] *= k_f * - exp(-(-2.000000 * g_RT[14] - g_RT[22] + 2.000000 * g_RT[27])) * - (refCinv); - // reaction 177: N + NO <=> N2 + O - k_f = 27000000 * exp(-(178.641916360675) * invT); - qf[192] *= k_f; - qr[192] *= k_f * exp(-(-g_RT[2] + g_RT[30] + g_RT[35] - g_RT[47])); - // reaction 178: N + O2 <=> NO + O - k_f = 9000 * exp((1) * logT - (3270.90832773068) * invT); - qf[193] *= k_f; - qr[193] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[30] - g_RT[35])); - // reaction 179: N + OH <=> H + NO - k_f = 33600000 * exp(-(193.738416334817) * invT); - qf[194] *= k_f; - qr[194] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[30] - g_RT[35])); - // reaction 180: N2O + O <=> N2 + O2 - k_f = 1400000 * exp(-(5439.77215734902) * invT); - qf[195] *= k_f; - qr[195] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[37] - g_RT[47])); - // reaction 181: N2O + O <=> 2 NO - k_f = 29000000 * exp(-(11649.4658133793) * invT); - qf[196] *= k_f; - qr[196] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[35] + g_RT[37])); - // reaction 182: H + N2O <=> N2 + OH - k_f = 387000000 * exp(-(9500.73065039311) * invT); - qf[197] *= k_f; - qr[197] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[37] - g_RT[47])); - // reaction 183: N2O + OH <=> HO2 + N2 - k_f = 2000000 * exp(-(10597.7429818474) * invT); - qf[198] *= k_f; - qr[198] *= k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[37] - g_RT[47])); - // reaction 184: N2O (+M) <=> N2 + O (+M) - k_f = 79100000000 * exp(-(28190.1976183804) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.375) * sc[48]; - redP = Corr / k_f * 637000000 * exp(-(28502.1919511793) * invT); - Corr = redP / (1. + redP); - qf[27] *= Corr * k_f; - qr[27] *= Corr * k_f * exp(-(-g_RT[2] + g_RT[37] - g_RT[47])) * (refCinv); - // reaction 185: HO2 + NO <=> NO2 + OH - k_f = 2110000 * exp(-(-241.543999586265) * invT); - qf[199] *= k_f; - qr[199] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[35] - g_RT[36])); - // reaction 186: NO + O + M <=> NO2 + M - k_f = 106000000 * exp((-1.41) * logT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[43] *= Corr * k_f; - qr[43] *= Corr * k_f * exp(-(g_RT[2] + g_RT[35] - g_RT[36])) * (refC); - // reaction 187: NO2 + O <=> NO + O2 - k_f = 3900000 * exp(-(-120.771999793133) * invT); - qf[200] *= k_f; - qr[200] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[35] + g_RT[36])); - // reaction 188: H + NO2 <=> NO + OH - k_f = 132000000 * exp(-(181.157999689699) * invT); - qf[201] *= k_f; - qr[201] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[35] + g_RT[36])); - // reaction 189: NH + O <=> H + NO - k_f = 40000000; - qf[202] *= k_f; - qr[202] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[31] - g_RT[35])); - // reaction 190: H + NH <=> H2 + N - k_f = 32000000 * exp(-(166.061499715557) * invT); - qf[203] *= k_f; - qr[203] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[30] + g_RT[31])); - // reaction 191: NH + OH <=> H + HNO - k_f = 20000000; - qf[204] *= k_f; - qr[204] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[31] - g_RT[38])); - // reaction 192: NH + OH <=> H2O + N - k_f = 2000 * exp((1.2) * logT); - qf[205] *= k_f; - qr[205] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[30] + g_RT[31])); - // reaction 193: NH + O2 <=> HNO + O - k_f = 0.461 * exp((2) * logT - (3270.90832773068) * invT); - qf[206] *= k_f; - qr[206] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[31] - g_RT[38])); - // reaction 194: NH + O2 <=> NO + OH - k_f = 1.28 * exp((1.5) * logT - (50.321666580472) * invT); - qf[207] *= k_f; - qr[207] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[31] - g_RT[35])); - // reaction 195: N + NH <=> H + N2 - k_f = 15000000; - qf[208] *= k_f; - qr[208] *= k_f * exp(-(-g_RT[1] + g_RT[30] + g_RT[31] - g_RT[47])); - // reaction 196: H2O + NH <=> H2 + HNO - k_f = 20000000 * exp(-(6969.55082139537) * invT); - qf[209] *= k_f; - qr[209] *= k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[31] - g_RT[38])); - // reaction 197: NH + NO <=> N2 + OH - k_f = 21600000 * exp((-0.23) * logT); - qf[210] *= k_f; - qr[210] *= k_f * exp(-(-g_RT[4] + g_RT[31] + g_RT[35] - g_RT[47])); - // reaction 198: NH + NO <=> H + N2O - k_f = 365000000 * exp((-0.45) * logT); - qf[211] *= k_f; - qr[211] *= k_f * exp(-(-g_RT[1] + g_RT[31] + g_RT[35] - g_RT[37])); - // reaction 199: NH2 + O <=> NH + OH - k_f = 3000000; - qf[212] *= k_f; - qr[212] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[31] + g_RT[32])); - // reaction 200: NH2 + O <=> H + HNO - k_f = 39000000; - qf[213] *= k_f; - qr[213] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[32] - g_RT[38])); - // reaction 201: H + NH2 <=> H2 + NH - k_f = 40000000 * exp(-(1836.74083018723) * invT); - qf[214] *= k_f; - qr[214] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[31] + g_RT[32])); - // reaction 202: NH2 + OH <=> H2O + NH - k_f = 90 * exp((1.5) * logT - (-231.479666270171) * invT); - qf[215] *= k_f; - qr[215] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[31] + g_RT[32])); - // reaction 203: NNH <=> H + N2 - k_f = 330000000; - qf[216] *= k_f; - qr[216] *= k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * (refCinv); - // reaction 204: NNH + M <=> H + N2 + M - k_f = 130000000 * exp((-0.11) * logT - (2506.0189957075) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[44] *= Corr * k_f; - qr[44] *= Corr * k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * (refCinv); - // reaction 205: NNH + O2 <=> HO2 + N2 - k_f = 5000000; - qf[217] *= k_f; - qr[217] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[34] - g_RT[47])); - // reaction 206: NNH + O <=> N2 + OH - k_f = 25000000; - qf[218] *= k_f; - qr[218] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[34] - g_RT[47])); - // reaction 207: NNH + O <=> NH + NO - k_f = 70000000; - qf[219] *= k_f; - qr[219] *= k_f * exp(-(g_RT[2] - g_RT[31] + g_RT[34] - g_RT[35])); - // reaction 208: H + NNH <=> H2 + N2 - k_f = 50000000; - qf[220] *= k_f; - qr[220] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[34] - g_RT[47])); - // reaction 209: NNH + OH <=> H2O + N2 - k_f = 20000000; - qf[221] *= k_f; - qr[221] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[34] - g_RT[47])); - // reaction 210: CH3 + NNH <=> CH4 + N2 - k_f = 25000000; - qf[222] *= k_f; - qr[222] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[34] - g_RT[47])); - // reaction 211: H + NO + M <=> HNO + M - k_f = 44800000 * exp((-1.32) * logT - (372.380332695493) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[45] *= Corr * k_f; - qr[45] *= Corr * k_f * exp(-(g_RT[1] + g_RT[35] - g_RT[38])) * (refC); - // reaction 212: HNO + O <=> NO + OH - k_f = 25000000; - qf[223] *= k_f; - qr[223] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[35] + g_RT[38])); - // reaction 213: H + HNO <=> H2 + NO - k_f = 900000 * exp((0.72) * logT - (332.122999431115) * invT); - qf[224] *= k_f; - qr[224] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[35] + g_RT[38])); - // reaction 214: HNO + OH <=> H2O + NO - k_f = 13 * exp((1.9) * logT - (-478.055832514484) * invT); - qf[225] *= k_f; - qr[225] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[38])); - // reaction 215: HNO + O2 <=> HO2 + NO - k_f = 10000000 * exp(-(6541.81665546136) * invT); - qf[226] *= k_f; - qr[226] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[35] + g_RT[38])); - // reaction 216: CN + O <=> CO + N - k_f = 77000000; - qf[227] *= k_f; - qr[227] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[30] + g_RT[39])); - // reaction 217: CN + OH <=> H + NCO - k_f = 40000000; - qf[228] *= k_f; - qr[228] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[39] - g_RT[46])); - // reaction 218: CN + H2O <=> HCN + OH - k_f = 8000000 * exp(-(3753.99632690321) * invT); - qf[229] *= k_f; - qr[229] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[39] - g_RT[40])); - // reaction 219: CN + O2 <=> NCO + O - k_f = 6140000 * exp(-(-221.415332954077) * invT); - qf[230] *= k_f; - qr[230] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[39] - g_RT[46])); - // reaction 220: CN + H2 <=> H + HCN - k_f = 0.295 * exp((2.45) * logT - (1127.20533140257) * invT); - qf[231] *= k_f; - qr[231] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[39] - g_RT[40])); - // reaction 221: NCO + O <=> CO + NO - k_f = 23500000; - qf[232] *= k_f; - qr[232] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[35] + g_RT[46])); - // reaction 222: H + NCO <=> CO + NH - k_f = 54000000; - qf[233] *= k_f; - qr[233] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[31] + g_RT[46])); - // reaction 223: NCO + OH <=> CO + H + NO - k_f = 2500000; - qf[234] *= k_f; - qr[234] *= k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[14] - g_RT[35] + g_RT[46])) * - (refCinv); - // reaction 224: N + NCO <=> CO + N2 - k_f = 20000000; - qf[235] *= k_f; - qr[235] *= k_f * exp(-(-g_RT[14] + g_RT[30] + g_RT[46] - g_RT[47])); - // reaction 225: NCO + O2 <=> CO2 + NO - k_f = 2000000 * exp(-(10064.3333160944) * invT); - qf[236] *= k_f; - qr[236] *= k_f * exp(-(g_RT[3] - g_RT[15] - g_RT[35] + g_RT[46])); - // reaction 226: NCO + M <=> CO + N + M - k_f = 310000000 * exp(-(27198.8607867451) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[46] *= Corr * k_f; - qr[46] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[30] + g_RT[46])) * (refCinv); - // reaction 227: NCO + NO <=> CO + N2O - k_f = 190000000000 * exp((-1.52) * logT - (372.380332695493) * invT); - qf[237] *= k_f; - qr[237] *= k_f * exp(-(-g_RT[14] + g_RT[35] - g_RT[37] + g_RT[46])); - // reaction 228: NCO + NO <=> CO2 + N2 - k_f = 3800000000000 * exp((-2) * logT - (402.573332643776) * invT); - qf[238] *= k_f; - qr[238] *= k_f * exp(-(-g_RT[15] + g_RT[35] + g_RT[46] - g_RT[47])); - // reaction 229: HCN + M <=> CN + H + M - k_f = 1.04e+23 * exp((-3.3) * logT - (63707.2298908775) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[47] *= Corr * k_f; - qr[47] *= Corr * k_f * exp(-(-g_RT[1] - g_RT[39] + g_RT[40])) * (refCinv); - // reaction 230: HCN + O <=> H + NCO - k_f = 0.0203 * exp((2.64) * logT - (2506.0189957075) * invT); - qf[239] *= k_f; - qr[239] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[40] - g_RT[46])); - // reaction 231: HCN + O <=> CO + NH - k_f = 0.00507 * exp((2.64) * logT - (2506.0189957075) * invT); - qf[240] *= k_f; - qr[240] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[31] + g_RT[40])); - // reaction 232: HCN + O <=> CN + OH - k_f = 3910 * exp((1.58) * logT - (13385.5633104055) * invT); - qf[241] *= k_f; - qr[241] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[39] + g_RT[40])); - // reaction 233: HCN + OH <=> H + HOCN - k_f = 1.1 * exp((2.03) * logT - (6728.0068218091) * invT); - qf[242] *= k_f; - qr[242] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[44])); - // reaction 234: HCN + OH <=> H + HNCO - k_f = 0.0044 * exp((2.26) * logT - (3220.58666115021) * invT); - qf[243] *= k_f; - qr[243] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[45])); - // reaction 235: HCN + OH <=> CO + NH2 - k_f = 0.00016 * exp((2.56) * logT - (4528.94999224248) * invT); - qf[244] *= k_f; - qr[244] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[32] + g_RT[40])); - // reaction 236: H + HCN (+M) <=> H2CN (+M) - k_f = 33000000; - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = - Corr / k_f * 140000000000000 * exp(-3.4 * logT - (956.111665028967) * invT); - Corr = redP / (1. + redP); - qf[28] *= Corr * k_f; - qr[28] *= Corr * k_f * exp(-(g_RT[1] + g_RT[40] - g_RT[41])) * (refC); - // reaction 237: H2CN + N <=> CH2 + N2 - k_f = 60000000 * exp(-(201.286666321888) * invT); - qf[245] *= k_f; - qr[245] *= k_f * exp(-(-g_RT[10] + g_RT[30] + g_RT[41] - g_RT[47])); - // reaction 238: C + N2 <=> CN + N - k_f = 63000000 * exp(-(23158.0309603332) * invT); - qf[246] *= k_f; - qr[246] *= k_f * exp(-(g_RT[8] - g_RT[30] - g_RT[39] + g_RT[47])); - // reaction 239: CH + N2 <=> HCN + N - k_f = 3120 * exp((0.88) * logT - (10129.751482649) * invT); - qf[247] *= k_f; - qr[247] *= k_f * exp(-(g_RT[9] - g_RT[30] - g_RT[40] + g_RT[47])); - // reaction 240: CH + N2 (+M) <=> HCNN (+M) - k_f = 3100000 * exp((0.15) * logT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26]; - redP = - Corr / k_f * 13000000000000 * exp(-3.16 * logT - (372.380332695493) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.333) * exp(-T * 0.00425531914893617) + - 0.667 * exp(-T * 0.000472366556447804) + exp(-4536 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[20] *= Corr * k_f; - qr[20] *= Corr * k_f * exp(-(g_RT[9] - g_RT[42] + g_RT[47])) * (refC); - // reaction 241: CH2 + N2 <=> HCN + NH - k_f = 10000000 * exp(-(37238.0332695493) * invT); - qf[248] *= k_f; - qr[248] *= k_f * exp(-(g_RT[10] - g_RT[31] - g_RT[40] + g_RT[47])); - // reaction 242: CH2(S) + N2 <=> HCN + NH - k_f = 100000 * exp(-(32709.0832773068) * invT); - qf[249] *= k_f; - qr[249] *= k_f * exp(-(g_RT[11] - g_RT[31] - g_RT[40] + g_RT[47])); - // reaction 243: C + NO <=> CN + O - k_f = 19000000; - qf[250] *= k_f; - qr[250] *= k_f * exp(-(-g_RT[2] + g_RT[8] + g_RT[35] - g_RT[39])); - // reaction 244: C + NO <=> CO + N - k_f = 29000000; - qf[251] *= k_f; - qr[251] *= k_f * exp(-(g_RT[8] - g_RT[14] - g_RT[30] + g_RT[35])); - // reaction 245: CH + NO <=> HCN + O - k_f = 41000000; - qf[252] *= k_f; - qr[252] *= k_f * exp(-(-g_RT[2] + g_RT[9] + g_RT[35] - g_RT[40])); - // reaction 246: CH + NO <=> H + NCO - k_f = 16200000; - qf[253] *= k_f; - qr[253] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[35] - g_RT[46])); - // reaction 247: CH + NO <=> HCO + N - k_f = 24600000; - qf[254] *= k_f; - qr[254] *= k_f * exp(-(g_RT[9] - g_RT[16] - g_RT[30] + g_RT[35])); - // reaction 248: CH2 + NO <=> H + HNCO - k_f = 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); - qf[255] *= k_f; - qr[255] *= k_f * exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[45])); - // reaction 249: CH2 + NO <=> HCN + OH - k_f = 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); - qf[256] *= k_f; - qr[256] *= k_f * exp(-(-g_RT[4] + g_RT[10] + g_RT[35] - g_RT[40])); - // reaction 250: CH2 + NO <=> H + HCNO - k_f = 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); - qf[257] *= k_f; - qr[257] *= k_f * exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[43])); - // reaction 251: CH2(S) + NO <=> H + HNCO - k_f = 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); - qf[258] *= k_f; - qr[258] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[45])); - // reaction 252: CH2(S) + NO <=> HCN + OH - k_f = 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); - qf[259] *= k_f; - qr[259] *= k_f * exp(-(-g_RT[4] + g_RT[11] + g_RT[35] - g_RT[40])); - // reaction 253: CH2(S) + NO <=> H + HCNO - k_f = 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); - qf[260] *= k_f; - qr[260] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[43])); - // reaction 254: CH3 + NO <=> H2O + HCN - k_f = 96000000 * exp(-(14492.6399751759) * invT); - qf[261] *= k_f; - qr[261] *= k_f * exp(-(-g_RT[5] + g_RT[12] + g_RT[35] - g_RT[40])); - // reaction 255: CH3 + NO <=> H2CN + OH - k_f = 1000000 * exp(-(10944.9624812527) * invT); - qf[262] *= k_f; - qr[262] *= k_f * exp(-(-g_RT[4] + g_RT[12] + g_RT[35] - g_RT[41])); - // reaction 256: HCNN + O <=> CO + H + N2 - k_f = 22000000; - qf[263] *= k_f; - qr[263] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[14] + g_RT[42] - g_RT[47])) * - (refCinv); - // reaction 257: HCNN + O <=> HCN + NO - k_f = 2000000; - qf[264] *= k_f; - qr[264] *= k_f * exp(-(g_RT[2] - g_RT[35] - g_RT[40] + g_RT[42])); - // reaction 258: HCNN + O2 <=> HCO + N2 + O - k_f = 12000000; - qf[265] *= k_f; - qr[265] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[16] + g_RT[42] - g_RT[47])) * - (refCinv); - // reaction 259: HCNN + OH <=> H + HCO + N2 - k_f = 12000000; - qf[266] *= k_f; - qr[266] *= k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[16] + g_RT[42] - g_RT[47])) * - (refCinv); - // reaction 260: H + HCNN <=> CH2 + N2 - k_f = 100000000; - qf[267] *= k_f; - qr[267] *= k_f * exp(-(g_RT[1] - g_RT[10] + g_RT[42] - g_RT[47])); - // reaction 261: HNCO + O <=> CO2 + NH - k_f = 98 * exp((1.41) * logT - (4277.34165934012) * invT); - qf[268] *= k_f; - qr[268] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[31] + g_RT[45])); - // reaction 262: HNCO + O <=> CO + HNO - k_f = 150 * exp((1.57) * logT - (22141.5332954077) * invT); - qf[269] *= k_f; - qr[269] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[38] + g_RT[45])); - // reaction 263: HNCO + O <=> NCO + OH - k_f = 2.2 * exp((2.11) * logT - (5736.6699901738) * invT); - qf[270] *= k_f; - qr[270] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[46])); - // reaction 264: H + HNCO <=> CO + NH2 - k_f = 22.5 * exp((1.7) * logT - (1912.22333005793) * invT); - qf[271] *= k_f; - qr[271] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[45])); - // reaction 265: H + HNCO <=> H2 + NCO - k_f = 0.105 * exp((2.5) * logT - (6692.78165520277) * invT); - qf[272] *= k_f; - qr[272] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[45] - g_RT[46])); - // reaction 266: HNCO + OH <=> H2O + NCO - k_f = 33 * exp((1.5) * logT - (1811.57999689699) * invT); - qf[273] *= k_f; - qr[273] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[45] - g_RT[46])); - // reaction 267: HNCO + OH <=> CO2 + NH2 - k_f = 3.3 * exp((1.5) * logT - (1811.57999689699) * invT); - qf[274] *= k_f; - qr[274] *= k_f * exp(-(g_RT[4] - g_RT[15] - g_RT[32] + g_RT[45])); - // reaction 268: HNCO + M <=> CO + NH + M - k_f = 11800000000 * exp(-(42632.5159269759) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - qf[48] *= Corr * k_f; - qr[48] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[31] + g_RT[45])) * (refCinv); - // reaction 269: H + HCNO <=> H + HNCO - k_f = 2100000000 * exp((-0.69) * logT - (1434.16749754345) * invT); - qf[275] *= k_f; - qr[275] *= k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[43] - g_RT[45])); - // reaction 270: H + HCNO <=> HCN + OH - k_f = 270000 * exp((0.18) * logT - (1066.81933150601) * invT); - qf[276] *= k_f; - qr[276] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[40] + g_RT[43])); - // reaction 271: H + HCNO <=> CO + NH2 - k_f = 170000000 * exp((-0.75) * logT - (1454.29616417564) * invT); - qf[277] *= k_f; - qr[277] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[43])); - // reaction 272: H + HOCN <=> H + HNCO - k_f = 20 * exp((2) * logT - (1006.43333160944) * invT); - qf[278] *= k_f; - qr[278] *= k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[44] - g_RT[45])); - // reaction 273: HCCO + NO <=> CO + HCNO - k_f = 9000000; - qf[279] *= k_f; - qr[279] *= k_f * exp(-(-g_RT[14] + g_RT[27] + g_RT[35] - g_RT[43])); - // reaction 274: CH3 + N <=> H + H2CN - k_f = 610000000 * exp((-0.31) * logT - (145.932833083369) * invT); - qf[280] *= k_f; - qr[280] *= k_f * exp(-(-g_RT[1] + g_RT[12] + g_RT[30] - g_RT[41])); - // reaction 275: CH3 + N <=> H2 + HCN - k_f = 3700000 * exp((0.15) * logT - (-45.2894999224248) * invT); - qf[281] *= k_f; - qr[281] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[30] - g_RT[40])); - // reaction 276: H + NH3 <=> H2 + NH2 - k_f = 0.54 * exp((2.4) * logT - (4989.3932414538) * invT); - qf[282] *= k_f; - qr[282] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[32] + g_RT[33])); - // reaction 277: NH3 + OH <=> H2O + NH2 - k_f = 50 * exp((1.6) * logT - (480.571915843507) * invT); - qf[283] *= k_f; - qr[283] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[32] + g_RT[33])); - // reaction 278: NH3 + O <=> NH2 + OH - k_f = 9.4 * exp((1.94) * logT - (3250.77966109849) * invT); - qf[284] *= k_f; - qr[284] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[32] + g_RT[33])); - // reaction 279: CO2 + NH <=> CO + HNO - k_f = 10000000 * exp(-(7221.15915429773) * invT); - qf[285] *= k_f; - qr[285] *= k_f * exp(-(-g_RT[14] + g_RT[15] + g_RT[31] - g_RT[38])); - // reaction 280: CN + NO2 <=> NCO + NO - k_f = 6160000000 * exp((-0.752) * logT - (173.609749702628) * invT); - qf[286] *= k_f; - qr[286] *= k_f * exp(-(-g_RT[35] + g_RT[36] + g_RT[39] - g_RT[46])); - // reaction 281: NCO + NO2 <=> CO2 + N2O - k_f = 3250000 * exp(-(-354.767749392327) * invT); - qf[287] *= k_f; - qr[287] *= k_f * exp(-(-g_RT[15] + g_RT[36] - g_RT[37] + g_RT[46])); - // reaction 282: CO2 + N <=> CO + NO - k_f = 3000000 * exp(-(5686.34832359333) * invT); - qf[288] *= k_f; - qr[288] *= k_f * exp(-(-g_RT[14] + g_RT[15] + g_RT[30] - g_RT[35])); - // reaction 283: CH3 + O => CO + H + H2 - k_f = 33700000; - qf[289] *= k_f; - qr[289] *= k_f * exp(-(-g_RT[0] - g_RT[1] + g_RT[2] + g_RT[12] - g_RT[14])) * - (refCinv); - // reaction 284: C2H4 + O <=> CH2CHO + H - k_f = 6.7 * exp((1.83) * logT - (110.707666477038) * invT); - qf[290] *= k_f; - qr[290] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[24] - g_RT[51])); - // reaction 285: C2H5 + O <=> CH3CHO + H - k_f = 109600000; - qf[291] *= k_f; - qr[291] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[25] - g_RT[52])); - // reaction 286: HO2 + OH <=> H2O + O2 - k_f = 5000000000 * exp(-(8720.74481839579) * invT); - qf[292] *= k_f; - qr[292] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])); - // reaction 287: CH3 + OH => CH2O + H2 - k_f = 8000 * exp((0.5) * logT - (-883.145248487283) * invT); - qf[293] *= k_f; - qr[293] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[12] - g_RT[17])); - // reaction 288: CH + H2 (+M) <=> CH3 (+M) - k_f = 1970000 * exp((0.43) * logT - (-186.190166347746) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = - Corr / k_f * 48200000000000 * exp(-2.8 * logT - (296.897832824785) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.422) * exp(-T * 0.00819672131147541) + - 0.578 * exp(-T * 0.000394477317554241) + exp(-9365 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[21] *= Corr * k_f; - qr[21] *= Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[12])) * (refC); - // reaction 289: CH2 + O2 => CO2 + 2 H - k_f = 5800000 * exp(-(754.82499870708) * invT); - qf[294] *= k_f; - qr[294] *= k_f * exp(-(-2.000000 * g_RT[1] + g_RT[3] + g_RT[10] - g_RT[15])) * - (refCinv); - // reaction 290: CH2 + O2 <=> CH2O + O - k_f = 2400000 * exp(-(754.82499870708) * invT); - qf[295] *= k_f; - qr[295] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[10] - g_RT[17])); - // reaction 291: 2 CH2 => C2H2 + 2 H - k_f = 200000000 * exp(-(5529.84794052807) * invT); - qf[296] *= k_f; - qr[296] *= k_f * - exp(-(-2.000000 * g_RT[1] + 2.000000 * g_RT[10] - g_RT[22])) * - (refCinv); - // reaction 292: CH2(S) + H2O => CH2O + H2 - k_f = 68200 * exp((0.25) * logT - (-470.507582527413) * invT); - qf[297] *= k_f; - qr[297] *= k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[11] - g_RT[17])); - // reaction 293: C2H3 + O2 <=> CH2CHO + O - k_f = 303000 * exp((0.29) * logT - (5.53538332385192) * invT); - qf[298] *= k_f; - qr[298] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[23] - g_RT[51])); - // reaction 294: C2H3 + O2 <=> C2H2 + HO2 - k_f = 1.337 * exp((1.61) * logT - (-193.235199669012) * invT); - qf[299] *= k_f; - qr[299] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[22] + g_RT[23])); - // reaction 295: CH3CHO + O <=> CH2CHO + OH - k_f = 2920000 * exp(-(909.815731774933) * invT); - qf[300] *= k_f; - qr[300] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[51] + g_RT[52])); - // reaction 296: CH3CHO + O => CH3 + CO + OH - k_f = 2920000 * exp(-(909.815731774933) * invT); - qf[301] *= k_f; - qr[301] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[12] - g_RT[14] + g_RT[52])) * - (refCinv); - // reaction 297: CH3CHO + O2 => CH3 + CO + HO2 - k_f = 30100000 * exp(-(19700.9324662548) * invT); - qf[302] *= k_f; - qr[302] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[12] - g_RT[14] + g_RT[52])) * - (refCinv); - // reaction 298: CH3CHO + H <=> CH2CHO + H2 - k_f = 2050 * exp((1.16) * logT - (1210.23608126035) * invT); - qf[303] *= k_f; - qr[303] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[51] + g_RT[52])); - // reaction 299: CH3CHO + H => CH3 + CO + H2 - k_f = 2050 * exp((1.16) * logT - (1210.23608126035) * invT); - qf[304] *= k_f; - qr[304] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[12] - g_RT[14] + g_RT[52])) * - (refCinv); - // reaction 300: CH3CHO + OH => CH3 + CO + H2O - k_f = 23430 * exp((0.73) * logT - (-560.080149040653) * invT); - qf[305] *= k_f; - qr[305] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[12] - g_RT[14] + g_RT[52])) * - (refCinv); - // reaction 301: CH3CHO + HO2 => CH3 + CO + H2O2 - k_f = 3010000 * exp(-(5999.85230638967) * invT); - qf[306] *= k_f; - qr[306] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[12] - g_RT[14] + g_RT[52])) * - (refCinv); - // reaction 302: CH3CHO + CH3 => CH4 + CO + CH3 - k_f = 2.72 * exp((1.77) * logT - (2979.04266156394) * invT); - qf[49] *= k_f; - qr[49] *= k_f * exp(-(-g_RT[13] - g_RT[14] + g_RT[52])) * (refCinv); - // reaction 303: CH2CO + H (+M) <=> CH2CHO (+M) - k_f = 486500 * exp((0.422) * logT - (-883.145248487283) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 1.012e+30 * exp(-7.63 * logT - (1939.39703001139) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.535) * exp(-T * 0.00497512437810945) + - 0.465 * exp(-T * 0.000564015792442188) + exp(-5333 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[22] *= Corr * k_f; - qr[22] *= Corr * k_f * exp(-(g_RT[1] + g_RT[28] - g_RT[51])) * (refC); - // reaction 304: CH2CHO + O => CH2 + CO2 + H - k_f = 150000000; - qf[307] *= k_f; - qr[307] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[10] - g_RT[15] + g_RT[51])) * - (refCinv); - // reaction 305: CH2CHO + O2 => CH2O + CO + OH - k_f = 18100; - qf[308] *= k_f; - qr[308] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[14] - g_RT[17] + g_RT[51])) * - (refCinv); - // reaction 306: CH2CHO + O2 => 2 HCO + OH - k_f = 23500; - qf[309] *= k_f; - qr[309] *= k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[16] + g_RT[51])) * - (refCinv); - // reaction 307: CH2CHO + H <=> CH3 + HCO - k_f = 22000000; - qf[310] *= k_f; - qr[310] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[16] + g_RT[51])); - // reaction 308: CH2CHO + H <=> CH2CO + H2 - k_f = 11000000; - qf[311] *= k_f; - qr[311] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[28] + g_RT[51])); - // reaction 309: CH2CHO + OH <=> CH2CO + H2O - k_f = 12000000; - qf[312] *= k_f; - qr[312] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[28] + g_RT[51])); - // reaction 310: CH2CHO + OH <=> CH2OH + HCO - k_f = 30100000; - qf[313] *= k_f; - qr[313] *= k_f * exp(-(g_RT[4] - g_RT[16] - g_RT[18] + g_RT[51])); - // reaction 311: C2H5 + CH3 (+M) <=> C3H8 (+M) - k_f = 9430000; - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 2.71e+62 * exp(-16.82 * logT - (6574.52573873866) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.8473) * exp(-T * 0.00343642611683849) + - 0.1527 * exp(-T * 0.000364697301239971) + exp(-7748 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[23] *= Corr * k_f; - qr[23] *= Corr * k_f * exp(-(g_RT[12] + g_RT[25] - g_RT[50])) * (refC); - // reaction 312: C3H8 + O <=> C3H7 + OH - k_f = 0.193 * exp((2.68) * logT - (1869.95313013034) * invT); - qf[314] *= k_f; - qr[314] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[49] + g_RT[50])); - // reaction 313: C3H8 + H <=> C3H7 + H2 - k_f = 1.32 * exp((2.54) * logT - (3399.73179417669) * invT); - qf[315] *= k_f; - qr[315] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[49] + g_RT[50])); - // reaction 314: C3H8 + OH <=> C3H7 + H2O - k_f = 31.6 * exp((1.8) * logT - (470.004365861608) * invT); - qf[316] *= k_f; - qr[316] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[49] + g_RT[50])); - // reaction 315: C3H7 + H2O2 <=> C3H8 + HO2 - k_f = 0.000378 * exp((2.72) * logT - (754.82499870708) * invT); - qf[317] *= k_f; - qr[317] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[49] - g_RT[50])); - // reaction 316: C3H8 + CH3 <=> C3H7 + CH4 - k_f = 9.03e-07 * exp((3.65) * logT - (3600.01202716696) * invT); - qf[318] *= k_f; - qr[318] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[49] + g_RT[50])); - // reaction 317: C2H4 + CH3 (+M) <=> C3H7 (+M) - k_f = 2.55 * exp((1.6) * logT - (2868.3349950869) * invT); - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 3e+51 * exp(-14.6 * logT - (9143.44681767176) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.8106) * exp(-T * 0.0036101083032491) + - 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[24] *= Corr * k_f; - qr[24] *= Corr * k_f * exp(-(g_RT[12] + g_RT[24] - g_RT[49])) * (refC); - // reaction 318: C3H7 + O <=> C2H5 + CH2O - k_f = 96400000; - qf[319] *= k_f; - qr[319] *= k_f * exp(-(g_RT[2] - g_RT[17] - g_RT[25] + g_RT[49])); - // reaction 319: C3H7 + H (+M) <=> C3H8 (+M) - k_f = 36130000; - Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + - (2) * sc[26] + (-0.3) * sc[48]; - redP = Corr / k_f * 4.42e+49 * exp(-13.545 * logT - (5715.0316735442) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.685) * exp(-T * 0.002710027100271) + - 0.315 * exp(-T * 0.00030441400304414) + exp(-6667 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[25] *= Corr * k_f; - qr[25] *= Corr * k_f * exp(-(g_RT[1] + g_RT[49] - g_RT[50])) * (refC); - // reaction 320: C3H7 + H <=> C2H5 + CH3 - k_f = 4.06 * exp((2.19) * logT - (447.8628325662) * invT); - qf[320] *= k_f; - qr[320] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[25] + g_RT[49])); - // reaction 321: C3H7 + OH <=> C2H5 + CH2OH - k_f = 24100000; - qf[321] *= k_f; - qr[321] *= k_f * exp(-(g_RT[4] - g_RT[18] - g_RT[25] + g_RT[49])); - // reaction 322: C3H7 + HO2 <=> C3H8 + O2 - k_f = 25500 * exp((0.255) * logT - (-474.533315853851) * invT); - qf[322] *= k_f; - qr[322] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[49] - g_RT[50])); - // reaction 323: C3H7 + HO2 => C2H5 + CH2O + OH - k_f = 24100000; - qf[323] *= k_f; - qr[323] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[17] - g_RT[25] + g_RT[49])) * - (refCinv); - // reaction 324: C3H7 + CH3 <=> 2 C2H5 - k_f = 19270000 * exp((-0.32) * logT); - qf[324] *= k_f; - qr[324] *= k_f * exp(-(g_RT[12] - 2.000000 * g_RT[25] + g_RT[49])); -} - -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) -{ - const amrex::Real invT = 1.0 / T; - const amrex::Real logT = log(T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - const amrex::Real refC = 101325 / 8.31446 * invT; - const amrex::Real refCinv = 1 / refC; - - for (int i = 0; i < 53; ++i) { - wdot[i] = 0.0; - } - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 53; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[53]; - gibbs(g_RT, T); - - { - // reaction 49: CH2 + H (+M) <=> CH3 (+M) - const amrex::Real k_f = 600000000; - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = Corr / k_f * 104000000000000 * - exp(-2.76 * logT - 805.146665287552 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.438 * exp(-T * 0.010989010989011) + - 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[10]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[10] - g_RT[12])) * (refC) * (sc[12]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[10] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 51: CH3 + H (+M) <=> CH4 (+M) - const amrex::Real k_f = - 13900000000 * exp((-0.534) * logT - (269.72413287133) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + (2) * sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 2.62e+21 * exp(-4.76 * logT - 1227.84866456352 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.217 * exp(-T * 0.0135135135135135) + - 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[12]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[12] - g_RT[13])) * (refC) * (sc[13]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[12] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 53: H + HCO (+M) <=> CH2O (+M) - const amrex::Real k_f = - 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 2470000000000 * exp(-2.57 * logT - 213.867082967006 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2176 * exp(-T * 0.003690036900369) + - 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[16]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[16] - g_RT[17])) * (refC) * (sc[17]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[16] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 55: CH2O + H (+M) <=> CH2OH (+M) - const amrex::Real k_f = - 540000 * exp((0.454) * logT - (1811.57999689699) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 1.27e+20 * exp(-4.82 * logT - 3286.00482770482 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2813 * exp(-T * 0.00970873786407767) + - 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[17]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[18])) * (refC) * (sc[18]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[17] -= qdot; - wdot[18] += qdot; - } - - { - // reaction 56: CH2O + H (+M) <=> CH3O (+M) - const amrex::Real k_f = - 540000 * exp((0.454) * logT - (1308.36333109227) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 2.2e+18 * exp(-4.8 * logT - 2797.88466187424 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.242 * exp(-T * 0.0106382978723404) + - 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[17]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[19])) * (refC) * (sc[19]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[17] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 58: CH2OH + H (+M) <=> CH3OH (+M) - const amrex::Real k_f = - 1055000 * exp((0.5) * logT - (43.2766332592059) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 4.36e+19 * exp(-4.65 * logT - 2556.34066228798 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4 * exp(-T * 0.01) + 0.6 * exp(-T * 1.11111111111111e-05) + - exp(-10000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[18]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[18] - g_RT[20])) * (refC) * (sc[20]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[18] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 62: CH3O + H (+M) <=> CH3OH (+M) - const amrex::Real k_f = - 2430000 * exp((0.515) * logT - (25.160833290236) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 4.66e+29 * exp(-7.44 * logT - 7085.29065453045 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.3 * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + - exp(-10000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[19]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[19] - g_RT[20])) * (refC) * (sc[20]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[19] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 69: C2H + H (+M) <=> C2H2 (+M) - const amrex::Real k_f = 100000000000 * exp((-1) * logT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 3.75e+21 * exp(-4.8 * logT - 956.111665028967 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.3536 * exp(-T * 0.00757575757575758) + - 0.6464 * exp(-T * 0.000760456273764259) + exp(-5566 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[21]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[21] - g_RT[22])) * (refC) * (sc[22]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[21] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 70: C2H2 + H (+M) <=> C2H3 (+M) - const amrex::Real k_f = 5600000 * exp(-(1207.71999793133) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 3.8e+28 * exp(-7.27 * logT - 3633.22432711008 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2493 * exp(-T * 0.0101522842639594) + - 0.7507 * exp(-T * 0.000768049155145929) + exp(-4167 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[22]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[22] - g_RT[23])) * (refC) * (sc[23]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[22] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 71: C2H3 + H (+M) <=> C2H4 (+M) - const amrex::Real k_f = - 6080000 * exp((0.27) * logT - (140.900666425322) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.67933047167 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.218 * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[23]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[23] - g_RT[24])) * (refC) * (sc[24]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[23] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 73: C2H4 + H (+M) <=> C2H5 (+M) - const amrex::Real k_f = - 540000 * exp((0.454) * logT - (915.85433176459) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 6e+29 * exp(-7.62 * logT - 3507.4201606589 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.0247000000000001 * exp(-T * 0.00476190476190476) + - 0.9753 * exp(-T * 0.00101626016260163) + exp(-4374 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[24]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[24] - g_RT[25])) * (refC) * (sc[25]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[24] -= qdot; - wdot[25] += qdot; - } - - { - // reaction 75: C2H5 + H (+M) <=> C2H6 (+M) - const amrex::Real k_f = - 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3364.00341090455 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.1578 * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[25]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[25] - g_RT[26])) * (refC) * (sc[26]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[25] -= qdot; - wdot[26] += qdot; - } - - { - // reaction 82: CO + H2 (+M) <=> CH2O (+M) - const amrex::Real k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 5.07e+15 * exp(-3.42 * logT - 42446.3257606281 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.0679999999999999 * exp(-T * 0.0050761421319797) + - 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[17])) * (refC) * (sc[17]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[14] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 84: 2 OH (+M) <=> H2O2 (+M) - const amrex::Real k_f = 74000000 * exp((-0.37) * logT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 2300000 * exp(-0.9 * logT - -855.468331868023 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2654 * exp(-T * 0.0106382978723404) + - 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[4] * sc[4])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[7])) * (refC) * (sc[7]); - const amrex::Real qdot = qf - qr; - wdot[4] -= 2.000000 * qdot; - wdot[7] += qdot; - } - - { - // reaction 94: CH3 + OH (+M) <=> CH3OH (+M) - const amrex::Real k_f = - 2790000000000 * exp((-1.43) * logT - (669.278165520277) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 4e+24 * exp(-5.92 * logT - 1580.10033062682 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.588 * exp(-T * 0.00512820512820513) + - 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[4] * sc[12]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[4] + g_RT[12] - g_RT[20])) * (refC) * (sc[20]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[12] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 130: CH + CO (+M) <=> HCCO (+M) - const amrex::Real k_f = 50000000; - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 2.69e+16 * exp(-3.74 * logT - 974.227464997937 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4243 * exp(-T * 0.00421940928270042) + - 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[9] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[9] + g_RT[14] - g_RT[27])) * (refC) * (sc[27]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[14] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 139: CH2 + CO (+M) <=> CH2CO (+M) - const amrex::Real k_f = - 810000 * exp((0.5) * logT - (2269.50716277929) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.32224388449 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4093 * exp(-T * 0.00363636363636364) + - 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[10] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[10] + g_RT[14] - g_RT[28])) * (refC) * (sc[28]); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[14] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 146: CH2(S) + H2O (+M) <=> CH3OH (+M) - const amrex::Real k_f = - 482000000000 * exp((-1.16) * logT - (576.183082346404) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 1.88e+26 * exp(-6.36 * logT - 2536.21199565579 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.3973 * exp(-T * 0.00480769230769231) + - 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[5] * sc[11]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[5] + g_RT[11] - g_RT[20])) * (refC) * (sc[20]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[11] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 157: 2 CH3 (+M) <=> C2H6 (+M) - const amrex::Real k_f = - 67700000000 * exp((-1.18) * logT - (329.103699436287) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 3.4e+29 * exp(-7.03 * logT - 1389.88443095264 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.381 * exp(-T * 0.0136612021857923) + - 0.619 * exp(-T * 0.000847457627118644) + exp(-9999 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[12] * sc[12])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[12] - g_RT[26])) * (refC) * (sc[26]); - const amrex::Real qdot = qf - qr; - wdot[12] -= 2.000000 * qdot; - wdot[26] += qdot; - } - - { - // reaction 173: C2H4 (+M) <=> C2H2 + H2 (+M) - const amrex::Real k_f = - 8000000000000 * exp((0.44) * logT - (43664.1100918755) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 1.58e+45 * exp(-9.3 * logT - 49214.5899157016 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2655 * exp(-T * 0.00555555555555556) + - 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[24]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] - g_RT[22] + g_RT[24])) * - (refCinv) * (sc[0] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 240: CH + N2 (+M) <=> HCNN (+M) - const amrex::Real k_f = 3100000 * exp((0.15) * logT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26]; - const amrex::Real redP = - Corr / k_f * 13000000000000 * exp(-3.16 * logT - 372.380332695493 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.333 * exp(-T * 0.00425531914893617) + - 0.667 * exp(-T * 0.000472366556447804) + exp(-4536 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[9] * sc[47]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[9] - g_RT[42] + g_RT[47])) * (refC) * (sc[42]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[42] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 288: CH + H2 (+M) <=> CH3 (+M) - const amrex::Real k_f = - 1970000 * exp((0.43) * logT - (-186.190166347746) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 48200000000000 * exp(-2.8 * logT - 296.897832824785 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.422 * exp(-T * 0.00819672131147541) + - 0.578 * exp(-T * 0.000394477317554241) + exp(-9365 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[9]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[12])) * (refC) * (sc[12]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[9] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 303: CH2CO + H (+M) <=> CH2CHO (+M) - const amrex::Real k_f = - 486500 * exp((0.422) * logT - (-883.145248487283) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 1.012e+30 * exp(-7.63 * logT - 1939.39703001139 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.535 * exp(-T * 0.00497512437810945) + - 0.465 * exp(-T * 0.000564015792442188) + exp(-5333 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[28]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[28] - g_RT[51])) * (refC) * (sc[51]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[28] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 311: C2H5 + CH3 (+M) <=> C3H8 (+M) - const amrex::Real k_f = 9430000; - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 2.71e+62 * exp(-16.82 * logT - 6574.52573873866 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.8473 * exp(-T * 0.00343642611683849) + - 0.1527 * exp(-T * 0.000364697301239971) + exp(-7748 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[12] * sc[25]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[12] + g_RT[25] - g_RT[50])) * (refC) * (sc[50]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[25] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 317: C2H4 + CH3 (+M) <=> C3H7 (+M) - const amrex::Real k_f = 2.55 * exp((1.6) * logT - (2868.3349950869) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 3e+51 * exp(-14.6 * logT - 9143.44681767176 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.8106 * exp(-T * 0.0036101083032491) + - 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[12] * sc[24]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[12] + g_RT[24] - g_RT[49])) * (refC) * (sc[49]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[24] -= qdot; - wdot[49] += qdot; - } - - { - // reaction 319: C3H7 + H (+M) <=> C3H8 (+M) - const amrex::Real k_f = 36130000; - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 4.42e+49 * exp(-13.545 * logT - 5715.0316735442 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.685 * exp(-T * 0.002710027100271) + - 0.315 * exp(-T * 0.00030441400304414) + exp(-6667 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[49]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[49] - g_RT[50])) * (refC) * (sc[50]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[49] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 11: CO + O (+M) <=> CO2 (+M) - const amrex::Real k_f = 18000 * exp(-(1200.17174794426) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[3] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + (2.5) * sc[15] + (2) * sc[26] + - (-0.5) * sc[48]; - const amrex::Real redP = Corr / k_f * 602 * exp(-1509.64999741416 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[2] * sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[14] - g_RT[15])) * (refC) * (sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 184: N2O (+M) <=> N2 + O (+M) - const amrex::Real k_f = 79100000000 * exp(-(28190.1976183804) * invT); - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.375) * sc[48]; - const amrex::Real redP = - Corr / k_f * 637000000 * exp(-28502.1919511793 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[37]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] + g_RT[37] - g_RT[47])) * - (refCinv) * (sc[2] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[37] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 236: H + HCN (+M) <=> H2CN (+M) - const amrex::Real k_f = 33000000; - amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + - sc[15] + (2) * sc[26] + (-0.3) * sc[48]; - const amrex::Real redP = - Corr / k_f * 140000000000000 * exp(-3.4 * logT - 956.111665028967 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[1] * sc[40]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[40] - g_RT[41])) * (refC) * (sc[41]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[40] -= qdot; - wdot[41] += qdot; - } - - { - // reaction 0: 2 O + M <=> O2 + M - const amrex::Real k_f = 120000 * exp((-1) * logT); - const amrex::Real Corr = mixture + (1.4) * sc[0] + (14.4) * sc[5] + sc[13] + - (0.75) * sc[14] + (2.6) * sc[15] + (2) * sc[26] + - (-0.17) * sc[48]; - const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC) * (sc[3]); - const amrex::Real qdot = qf - qr; - wdot[2] -= 2.000000 * qdot; - wdot[3] += qdot; - } - - { - // reaction 1: H + O + M <=> OH + M - const amrex::Real k_f = 500000 * exp((-1) * logT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[2]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[2] - g_RT[4])) * (refC) * (sc[4]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] -= qdot; - wdot[4] += qdot; - } - - { - // reaction 32: H + O2 + M <=> HO2 + M - const amrex::Real k_f = 2800000 * exp((-0.86) * logT); - const amrex::Real Corr = mixture + (-1) * sc[3] + (-1) * sc[5] + - (-0.25) * sc[14] + (0.5) * sc[15] + - (0.5) * sc[26] + (-1) * sc[47] + (-1) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[3]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[6]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - } - - { - // reaction 33: H + O2 + O2 <=> HO2 + O2 - const amrex::Real k_f = 20800000 * exp((-1.24) * logT); - const amrex::Real qf = k_f * (sc[1] * (sc[3] * sc[3])); - const amrex::Real qr = - k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[3] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - } - - { - // reaction 34: H + O2 + H2O <=> HO2 + H2O - const amrex::Real k_f = 11260000 * exp((-0.76) * logT); - const amrex::Real qf = k_f * (sc[1] * sc[3] * sc[5]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[5] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - } - - { - // reaction 35: H + O2 + N2 <=> HO2 + N2 - const amrex::Real k_f = 26000000 * exp((-1.24) * logT); - const amrex::Real qf = k_f * (sc[1] * sc[3] * sc[47]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[6] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - } - - { - // reaction 36: H + O2 + AR <=> HO2 + AR - const amrex::Real k_f = 700000 * exp((-0.8) * logT); - const amrex::Real qf = k_f * (sc[1] * sc[3] * sc[48]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[6] * sc[48]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - } - - { - // reaction 38: 2 H + M <=> H2 + M - const amrex::Real k_f = 1000000 * exp((-1) * logT); - const amrex::Real Corr = mixture + (-1) * sc[0] + (-1) * sc[5] + sc[13] + - (-1) * sc[15] + (2) * sc[26] + (-0.37) * sc[48]; - const amrex::Real qf = Corr * k_f * ((sc[1] * sc[1])); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * (sc[0]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= 2.000000 * qdot; - } - - { - // reaction 39: 2 H + H2 <=> H2 + H2 - const amrex::Real k_f = 90000 * exp((-0.6) * logT); - const amrex::Real qf = k_f * (sc[0] * (sc[1] * sc[1])); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * ((sc[0] * sc[0])); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= 2.000000 * qdot; - } - - { - // reaction 40: 2 H + H2O <=> H2 + H2O - const amrex::Real k_f = 60000000 * exp((-1.25) * logT); - const amrex::Real qf = k_f * ((sc[1] * sc[1]) * sc[5]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * (sc[0] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= 2.000000 * qdot; - } - - { - // reaction 41: 2 H + CO2 <=> H2 + CO2 - const amrex::Real k_f = 550000000 * exp((-2) * logT); - const amrex::Real qf = k_f * ((sc[1] * sc[1]) * sc[15]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * (sc[0] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= 2.000000 * qdot; - } - - { - // reaction 42: H + OH + M <=> H2O + M - const amrex::Real k_f = 22000000000 * exp((-2) * logT); - const amrex::Real Corr = mixture + (-0.27) * sc[0] + (2.65) * sc[5] + - sc[13] + (2) * sc[26] + (-0.62) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[4]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[4] - g_RT[5])) * (refC) * (sc[5]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - } - - { - // reaction 165: HCO + H2O <=> CO + H + H2O - const amrex::Real k_f = - 1500000000000 * exp((-1) * logT - (8554.68331868023) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[16]); - const amrex::Real qr = k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * - (refCinv) * (sc[1] * sc[5] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 166: HCO + M <=> CO + H + M - const amrex::Real k_f = - 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); - const amrex::Real Corr = mixture + sc[0] + (-1) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26]; - const amrex::Real qf = Corr * k_f * (sc[16]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * - (refCinv) * (sc[1] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 186: NO + O + M <=> NO2 + M - const amrex::Real k_f = 106000000 * exp((-1.41) * logT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[2] * sc[35]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[35] - g_RT[36])) * (refC) * (sc[36]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[35] -= qdot; - wdot[36] += qdot; - } - - { - // reaction 204: NNH + M <=> H + N2 + M - const amrex::Real k_f = - 130000000 * exp((-0.11) * logT - (2506.0189957075) * invT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[34]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * - (refCinv) * (sc[1] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 211: H + NO + M <=> HNO + M - const amrex::Real k_f = - 44800000 * exp((-1.32) * logT - (372.380332695493) * invT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[35]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[35] - g_RT[38])) * (refC) * (sc[38]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[35] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 226: NCO + M <=> CO + N + M - const amrex::Real k_f = 310000000 * exp(-(27198.8607867451) * invT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[46]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[14] - g_RT[30] + g_RT[46])) * (refCinv) * - (sc[14] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[30] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 229: HCN + M <=> CN + H + M - const amrex::Real k_f = - 1.04e+23 * exp((-3.3) * logT - (63707.2298908775) * invT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[40]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] - g_RT[39] + g_RT[40])) * - (refCinv) * (sc[1] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[39] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 268: HNCO + M <=> CO + NH + M - const amrex::Real k_f = 11800000000 * exp(-(42632.5159269759) * invT); - const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + - (0.5) * sc[14] + sc[15] + (2) * sc[26] + - (-0.3) * sc[48]; - const amrex::Real qf = Corr * k_f * (sc[45]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[14] - g_RT[31] + g_RT[45])) * (refCinv) * - (sc[14] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[31] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 302: CH3CHO + CH3 => CH4 + CO + CH3 - const amrex::Real k_f = - 2.72 * exp((1.77) * logT - (2979.04266156394) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[13] += qdot; - wdot[14] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 2: H2 + O <=> H + OH - const amrex::Real k_f = - 0.0387 * exp((2.7) * logT - (3150.13632793755) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[2]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[2] - g_RT[4])) * (sc[1] * sc[4]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[4] += qdot; - } - - { - // reaction 3: HO2 + O <=> O2 + OH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[2] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6])) * (sc[3] * sc[4]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[4] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 4: H2O2 + O <=> HO2 + OH - const amrex::Real k_f = 9.63 * exp((2) * logT - (2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[7]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[6] + g_RT[7])) * (sc[4] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 5: CH + O <=> CO + H - const amrex::Real k_f = 57000000; - const amrex::Real qf = k_f * (sc[2] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[9] - g_RT[14])) * (sc[1] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[9] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 6: CH2 + O <=> H + HCO - const amrex::Real k_f = 80000000; - const amrex::Real qf = k_f * (sc[2] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[10] - g_RT[16])) * (sc[1] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[10] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 7: CH2(S) + O <=> CO + H2 - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[2] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[11] - g_RT[14])) * (sc[0] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[11] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 8: CH2(S) + O <=> H + HCO - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[2] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[11] - g_RT[16])) * (sc[1] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[11] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 9: CH3 + O <=> CH2O + H - const amrex::Real k_f = 50600000; - const amrex::Real qf = k_f * (sc[2] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[12] - g_RT[17])) * (sc[1] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[12] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 10: CH4 + O <=> CH3 + OH - const amrex::Real k_f = - 1020 * exp((1.5) * logT - (4327.66332592059) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[13]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[12] + g_RT[13])) * (sc[4] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 12: HCO + O <=> CO + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[14] + g_RT[16])) * (sc[4] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 13: HCO + O <=> CO2 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[16]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[15] + g_RT[16])) * (sc[1] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[15] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 14: CH2O + O <=> HCO + OH - const amrex::Real k_f = 39000000 * exp(-(1781.38699694871) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[16] + g_RT[17])) * (sc[4] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 15: CH2OH + O <=> CH2O + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[2] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[18])) * (sc[4] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[17] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 16: CH3O + O <=> CH2O + OH - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[2] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[19])) * (sc[4] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[17] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 17: CH3OH + O <=> CH2OH + OH - const amrex::Real k_f = - 0.388 * exp((2.5) * logT - (1559.97166399463) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[18] + g_RT[20])) * (sc[4] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[18] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 18: CH3OH + O <=> CH3O + OH - const amrex::Real k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[19] + g_RT[20])) * (sc[4] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[19] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 19: C2H + O <=> CH + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[2] * sc[21]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[14] + g_RT[21])) * (sc[9] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[14] += qdot; - wdot[21] -= qdot; - } - - { - // reaction 20: C2H2 + O <=> H + HCCO - const amrex::Real k_f = 13.5 * exp((2) * logT - (956.111665028967) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[22]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[22] - g_RT[27])) * (sc[1] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[22] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 21: C2H2 + O <=> C2H + OH - const amrex::Real k_f = - 46000000000000 * exp((-1.41) * logT - (14568.1224750466) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[21] + g_RT[22])) * (sc[4] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[21] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 22: C2H2 + O <=> CH2 + CO - const amrex::Real k_f = 6.94 * exp((2) * logT - (956.111665028967) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[22]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] - g_RT[14] + g_RT[22])) * - (sc[10] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[14] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 23: C2H3 + O <=> CH2CO + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[23]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[23] - g_RT[28])) * (sc[1] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[23] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 24: C2H4 + O <=> CH3 + HCO - const amrex::Real k_f = - 12.5 * exp((1.83) * logT - (110.707666477038) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[24]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[12] - g_RT[16] + g_RT[24])) * - (sc[12] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[12] += qdot; - wdot[16] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 25: C2H5 + O <=> CH2O + CH3 - const amrex::Real k_f = 22400000; - const amrex::Real qf = k_f * (sc[2] * sc[25]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[12] - g_RT[17] + g_RT[25])) * - (sc[12] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[12] += qdot; - wdot[17] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 26: C2H6 + O <=> C2H5 + OH - const amrex::Real k_f = - 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[26]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[25] + g_RT[26])) * (sc[4] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[25] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 27: HCCO + O <=> 2 CO + H - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[2] * sc[27]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] - 2.000000 * g_RT[14] + g_RT[27])) * - (refCinv) * (sc[1] * (sc[14] * sc[14])); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[14] += 2.000000 * qdot; - wdot[27] -= qdot; - } - - { - // reaction 28: CH2CO + O <=> HCCO + OH - const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[28]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[27] + g_RT[28])) * (sc[4] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[27] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 29: CH2CO + O <=> CH2 + CO2 - const amrex::Real k_f = 1750000 * exp(-(679.342498836372) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[10] - g_RT[15] + g_RT[28])) * - (sc[10] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[15] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 30: CO + O2 <=> CO2 + O - const amrex::Real k_f = 2500000 * exp(-(24053.7566254656) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[14] - g_RT[15])) * (sc[2] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 31: CH2O + O2 <=> HCO + HO2 - const amrex::Real k_f = 100000000 * exp(-(20128.6666321888) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[16] + g_RT[17])) * (sc[6] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 37: H + O2 <=> O + OH - const amrex::Real k_f = - 26500000000 * exp((-0.6707) * logT - (8575.31520197823) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[3]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4])) * (sc[2] * sc[4]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[4] += qdot; - } - - { - // reaction 43: H + HO2 <=> H2O + O - const amrex::Real k_f = 3970000 * exp(-(337.658382754967) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[5] + g_RT[6])) * (sc[2] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] += qdot; - wdot[5] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 44: H + HO2 <=> H2 + O2 - const amrex::Real k_f = 44800000 * exp(-(537.435399079441) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[6]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] + g_RT[6])) * (sc[0] * sc[3]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 45: H + HO2 <=> 2 OH - const amrex::Real k_f = 84000000 * exp(-(319.542582785997) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[6]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - 2.000000 * g_RT[4] + g_RT[6])) * ((sc[4] * sc[4])); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += 2.000000 * qdot; - wdot[6] -= qdot; - } - - { - // reaction 46: H + H2O2 <=> H2 + HO2 - const amrex::Real k_f = 12.1 * exp((2) * logT - (2616.72666218454) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[7]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[6] + g_RT[7])) * (sc[0] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[6] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 47: H + H2O2 <=> H2O + OH - const amrex::Real k_f = 10000000 * exp(-(1811.57999689699) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[7]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[5] + g_RT[7])) * (sc[4] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[5] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 48: CH + H <=> C + H2 - const amrex::Real k_f = 165000000; - const amrex::Real qf = k_f * (sc[1] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[8] + g_RT[9])) * (sc[0] * sc[8]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[8] += qdot; - wdot[9] -= qdot; - } - - { - // reaction 50: CH2(S) + H <=> CH + H2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[1] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[11])) * (sc[0] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[9] += qdot; - wdot[11] -= qdot; - } - - { - // reaction 52: CH4 + H <=> CH3 + H2 - const amrex::Real k_f = - 660 * exp((1.62) * logT - (5454.86865732316) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[13]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[12] + g_RT[13])) * (sc[0] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 54: H + HCO <=> CO + H2 - const amrex::Real k_f = 73400000; - const amrex::Real qf = k_f * (sc[1] * sc[16]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[14] + g_RT[16])) * (sc[0] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 57: CH2O + H <=> H2 + HCO - const amrex::Real k_f = - 57.4 * exp((1.9) * logT - (1379.82009763654) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[17]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[16] + g_RT[17])) * (sc[0] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 59: CH2OH + H <=> CH2O + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[1] * sc[18]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[18])) * (sc[0] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[17] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 60: CH2OH + H <=> CH3 + OH - const amrex::Real k_f = - 165000 * exp((0.65) * logT - (-142.91353308854) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[18])) * (sc[4] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[12] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 61: CH2OH + H <=> CH2(S) + H2O - const amrex::Real k_f = - 32800000 * exp((-0.09) * logT - (306.962166140879) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[18])) * (sc[5] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 63: CH3O + H <=> CH2OH + H - const amrex::Real k_f = - 41.5 * exp((1.63) * logT - (968.188865008281) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[18] + g_RT[19])) * (sc[1] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[1] += qdot; - wdot[18] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 64: CH3O + H <=> CH2O + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[1] * sc[19]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[19])) * (sc[0] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[17] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 65: CH3O + H <=> CH3 + OH - const amrex::Real k_f = - 1500000 * exp((0.5) * logT - (-55.3538332385192) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[19])) * (sc[4] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[12] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 66: CH3O + H <=> CH2(S) + H2O - const amrex::Real k_f = - 262000000 * exp((-0.23) * logT - (538.44183241105) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[19])) * (sc[5] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 67: CH3OH + H <=> CH2OH + H2 - const amrex::Real k_f = 17 * exp((2.1) * logT - (2450.66516246898) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[18] + g_RT[20])) * (sc[0] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[18] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 68: CH3OH + H <=> CH3O + H2 - const amrex::Real k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[20]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[19] + g_RT[20])) * (sc[0] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[19] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 72: C2H3 + H <=> C2H2 + H2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[1] * sc[23]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[22] + g_RT[23])) * (sc[0] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[22] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 74: C2H4 + H <=> C2H3 + H2 - const amrex::Real k_f = - 1.325 * exp((2.53) * logT - (6159.37198944977) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[24]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[23] + g_RT[24])) * (sc[0] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[23] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 76: C2H5 + H <=> C2H4 + H2 - const amrex::Real k_f = 2000000; - const amrex::Real qf = k_f * (sc[1] * sc[25]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[24] + g_RT[25])) * (sc[0] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[24] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 77: C2H6 + H <=> C2H5 + H2 - const amrex::Real k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[26]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[25] + g_RT[26])) * (sc[0] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[25] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 78: H + HCCO <=> CH2(S) + CO - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[1] * sc[27]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[11] - g_RT[14] + g_RT[27])) * - (sc[11] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[11] += qdot; - wdot[14] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 79: CH2CO + H <=> H2 + HCCO - const amrex::Real k_f = 50000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[28]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[27] + g_RT[28])) * (sc[0] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[27] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 80: CH2CO + H <=> CH3 + CO - const amrex::Real k_f = 11300000 * exp(-(1725.02673037858) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[28]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[12] - g_RT[14] + g_RT[28])) * - (sc[12] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 81: H + HCCOH <=> CH2CO + H - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[1] * sc[29]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[28] + g_RT[29])) * (sc[1] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[1] += qdot; - wdot[28] += qdot; - wdot[29] -= qdot; - } - - { - // reaction 83: H2 + OH <=> H + H2O - const amrex::Real k_f = - 216 * exp((1.51) * logT - (1726.03316371019) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[4]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[4] - g_RT[5])) * (sc[1] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - } - - { - // reaction 85: 2 OH <=> H2O + O - const amrex::Real k_f = - 0.0357 * exp((2.4) * logT - (-1061.78716484796) * invT); - const amrex::Real qf = k_f * ((sc[4] * sc[4])); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[4] - g_RT[5])) * (sc[2] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= 2.000000 * qdot; - wdot[5] += qdot; - } - - { - // reaction 86: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = 14500000 * exp(-(-251.60833290236) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[6]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])) * (sc[3] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 87: H2O2 + OH <=> H2O + HO2 - const amrex::Real k_f = 2000000 * exp(-(214.873516298615) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[7]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])) * (sc[5] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 88: H2O2 + OH <=> H2O + HO2 - const amrex::Real k_f = 1700000000000 * exp(-(14799.6021413168) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[7]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])) * (sc[5] * sc[6]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; - } - - { - // reaction 89: C + OH <=> CO + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[4] * sc[8]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[8] - g_RT[14])) * (sc[1] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[8] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 90: CH + OH <=> H + HCO - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[4] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[9] - g_RT[16])) * (sc[1] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[9] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 91: CH2 + OH <=> CH2O + H - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[4] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[10] - g_RT[17])) * (sc[1] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[10] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 92: CH2 + OH <=> CH + H2O - const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[10]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[9] + g_RT[10])) * (sc[5] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 93: CH2(S) + OH <=> CH2O + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[4] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[11] - g_RT[17])) * (sc[1] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[11] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 95: CH3 + OH <=> CH2 + H2O - const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[12]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[10] + g_RT[12])) * (sc[5] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[10] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 96: CH3 + OH <=> CH2(S) + H2O - const amrex::Real k_f = - 644000000000 * exp((-1.34) * logT - (713.058015445288) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[12]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[12])) * (sc[5] * sc[11]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 97: CH4 + OH <=> CH3 + H2O - const amrex::Real k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[13]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[12] + g_RT[13])) * (sc[5] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 98: CO + OH <=> CO2 + H - const amrex::Real k_f = - 47.6 * exp((1.228) * logT - (35.2251666063304) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[14] - g_RT[15])) * (sc[1] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 99: HCO + OH <=> CO + H2O - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[4] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[14] + g_RT[16])) * (sc[5] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 100: CH2O + OH <=> H2O + HCO - const amrex::Real k_f = - 3430 * exp((1.18) * logT - (-224.93784961471) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[16] + g_RT[17])) * (sc[5] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 101: CH2OH + OH <=> CH2O + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[4] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[18])) * (sc[5] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[17] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 102: CH3O + OH <=> CH2O + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[4] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19])) * (sc[5] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[17] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 103: CH3OH + OH <=> CH2OH + H2O - const amrex::Real k_f = 1.44 * exp((2) * logT - (-422.701999275965) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[18] + g_RT[20])) * (sc[5] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[18] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 104: CH3OH + OH <=> CH3O + H2O - const amrex::Real k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[19] + g_RT[20])) * (sc[5] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[19] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 105: C2H + OH <=> H + HCCO - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[4] * sc[21]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[21] - g_RT[27])) * (sc[1] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[21] -= qdot; - wdot[27] += qdot; - } - - { - // reaction 106: C2H2 + OH <=> CH2CO + H - const amrex::Real k_f = - 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[22]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[28])) * (sc[1] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[22] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 107: C2H2 + OH <=> H + HCCOH - const amrex::Real k_f = - 0.504 * exp((2.3) * logT - (6793.42498836372) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[22]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[29])) * (sc[1] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[22] -= qdot; - wdot[29] += qdot; - } - - { - // reaction 108: C2H2 + OH <=> C2H + H2O - const amrex::Real k_f = 33.7 * exp((2) * logT - (7045.03332126608) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[22]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[21] + g_RT[22])) * (sc[5] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[21] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 109: C2H2 + OH <=> CH3 + CO - const amrex::Real k_f = - 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[22]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[12] - g_RT[14] + g_RT[22])) * - (sc[12] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[22] -= qdot; - } - - { - // reaction 110: C2H3 + OH <=> C2H2 + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[4] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[23])) * (sc[5] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[22] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 111: C2H4 + OH <=> C2H3 + H2O - const amrex::Real k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[23] + g_RT[24])) * (sc[5] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[23] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 112: C2H6 + OH <=> C2H5 + H2O - const amrex::Real k_f = - 3.54 * exp((2.12) * logT - (437.798499250106) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[26]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[25] + g_RT[26])) * (sc[5] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[25] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 113: CH2CO + OH <=> H2O + HCCO - const amrex::Real k_f = 7500000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[28]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[27] + g_RT[28])) * (sc[5] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[27] += qdot; - wdot[28] -= qdot; - } - - { - // reaction 114: 2 HO2 <=> H2O2 + O2 - const amrex::Real k_f = 130000 * exp(-(-820.243165261693) * invT); - const amrex::Real qf = k_f * ((sc[6] * sc[6])); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])) * (sc[3] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= 2.000000 * qdot; - wdot[7] += qdot; - } - - { - // reaction 115: 2 HO2 <=> H2O2 + O2 - const amrex::Real k_f = 420000000 * exp(-(6038.59998965664) * invT); - const amrex::Real qf = k_f * ((sc[6] * sc[6])); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])) * (sc[3] * sc[7]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= 2.000000 * qdot; - wdot[7] += qdot; - } - - { - // reaction 116: CH2 + HO2 <=> CH2O + OH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[6] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[10] - g_RT[17])) * (sc[4] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[10] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 117: CH3 + HO2 <=> CH4 + O2 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[6] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[12] - g_RT[13])) * (sc[3] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[12] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 118: CH3 + HO2 <=> CH3O + OH - const amrex::Real k_f = 37800000; - const amrex::Real qf = k_f * (sc[6] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[12] - g_RT[19])) * (sc[4] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[12] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 119: CO + HO2 <=> CO2 + OH - const amrex::Real k_f = 150000000 * exp(-(11875.9133129914) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[14]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[14] - g_RT[15])) * (sc[4] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[14] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 120: CH2O + HO2 <=> H2O2 + HCO - const amrex::Real k_f = 5.6 * exp((2) * logT - (6038.59998965664) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[17]); - const amrex::Real qr = - k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[16] + g_RT[17])) * (sc[7] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 121: C + O2 <=> CO + O - const amrex::Real k_f = 58000000 * exp(-(289.852799503519) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[8]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[8] - g_RT[14])) * (sc[2] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[8] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 122: C + CH2 <=> C2H + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[8] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[10] - g_RT[21])) * (sc[1] * sc[21]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[8] -= qdot; - wdot[10] -= qdot; - wdot[21] += qdot; - } - - { - // reaction 123: C + CH3 <=> C2H2 + H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[8] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[12] - g_RT[22])) * (sc[1] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[8] -= qdot; - wdot[12] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 124: CH + O2 <=> HCO + O - const amrex::Real k_f = 67100000; - const amrex::Real qf = k_f * (sc[3] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[16])) * (sc[2] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[9] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 125: CH + H2 <=> CH2 + H - const amrex::Real k_f = 108000000 * exp(-(1565.00383065268) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[9]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[9] - g_RT[10])) * (sc[1] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[9] -= qdot; - wdot[10] += qdot; - } - - { - // reaction 126: CH + H2O <=> CH2O + H - const amrex::Real k_f = 5710000 * exp(-(-379.928582682563) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[9]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[5] + g_RT[9] - g_RT[17])) * (sc[1] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[5] -= qdot; - wdot[9] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 127: CH + CH2 <=> C2H2 + H - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[9] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[10] - g_RT[22])) * (sc[1] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[9] -= qdot; - wdot[10] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 128: CH + CH3 <=> C2H3 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[9] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[12] - g_RT[23])) * (sc[1] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[9] -= qdot; - wdot[12] -= qdot; - wdot[23] += qdot; - } - - { - // reaction 129: CH + CH4 <=> C2H4 + H - const amrex::Real k_f = 60000000; - const amrex::Real qf = k_f * (sc[9] * sc[13]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[13] - g_RT[24])) * (sc[1] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[9] -= qdot; - wdot[13] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 131: CH + CO2 <=> CO + HCO - const amrex::Real k_f = 190000000 * exp(-(7946.79758638813) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[15]); - const amrex::Real qr = k_f * - exp(-(g_RT[9] - g_RT[14] + g_RT[15] - g_RT[16])) * - (sc[14] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[14] += qdot; - wdot[15] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 132: CH + CH2O <=> CH2CO + H - const amrex::Real k_f = 94600000 * exp(-(-259.156582889431) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[17]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[17] - g_RT[28])) * (sc[1] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[9] -= qdot; - wdot[17] -= qdot; - wdot[28] += qdot; - } - - { - // reaction 133: CH + HCCO <=> C2H2 + CO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[9] * sc[27]); - const amrex::Real qr = k_f * - exp(-(g_RT[9] - g_RT[14] - g_RT[22] + g_RT[27])) * - (sc[14] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[14] += qdot; - wdot[22] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 134: CH2 + O2 => CO + H + OH - const amrex::Real k_f = 5000000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[10] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 135: CH2 + H2 <=> CH3 + H - const amrex::Real k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[10]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[10] - g_RT[12])) * (sc[1] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[10] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 136: 2 CH2 <=> C2H2 + H2 - const amrex::Real k_f = 1600000000 * exp(-(6010.41985637157) * invT); - const amrex::Real qf = k_f * ((sc[10] * sc[10])); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + 2.000000 * g_RT[10] - g_RT[22])) * - (sc[0] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[10] -= 2.000000 * qdot; - wdot[22] += qdot; - } - - { - // reaction 137: CH2 + CH3 <=> C2H4 + H - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[10] * sc[12]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[10] + g_RT[12] - g_RT[24])) * - (sc[1] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[10] -= qdot; - wdot[12] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 138: CH2 + CH4 <=> 2 CH3 - const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[13]); - const amrex::Real qr = k_f * - exp(-(g_RT[10] - 2.000000 * g_RT[12] + g_RT[13])) * - ((sc[12] * sc[12])); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[12] += 2.000000 * qdot; - wdot[13] -= qdot; - } - - { - // reaction 140: CH2 + HCCO <=> C2H3 + CO - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[10] * sc[27]); - const amrex::Real qr = k_f * - exp(-(g_RT[10] - g_RT[14] - g_RT[23] + g_RT[27])) * - (sc[14] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[14] += qdot; - wdot[23] += qdot; - wdot[27] -= qdot; - } - - { - // reaction 141: CH2(S) + N2 <=> CH2 + N2 - const amrex::Real k_f = 15000000 * exp(-(301.929999482832) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[47]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[11] + g_RT[47] - g_RT[47])) * - (sc[10] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[47] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 142: AR + CH2(S) <=> AR + CH2 - const amrex::Real k_f = 9000000 * exp(-(301.929999482832) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[48]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[11] + g_RT[48] - g_RT[48])) * - (sc[10] * sc[48]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[48] -= qdot; - wdot[48] += qdot; - } - - { - // reaction 143: CH2(S) + O2 <=> CO + H + OH - const amrex::Real k_f = 28000000; - const amrex::Real qf = k_f * (sc[3] * sc[11]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[11] - g_RT[14])) * - (refCinv) * (sc[1] * sc[4] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[11] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 144: CH2(S) + O2 <=> CO + H2O - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[3] * sc[11]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[11] - g_RT[14])) * (sc[5] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[5] += qdot; - wdot[11] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 145: CH2(S) + H2 <=> CH3 + H - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[0] * sc[11]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[11] - g_RT[12])) * (sc[1] * sc[12]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[11] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 147: CH2(S) + H2O <=> CH2 + H2O - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[5] * sc[11]); - const amrex::Real qr = - k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[10] + g_RT[11])) * (sc[5] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[5] -= qdot; - wdot[5] += qdot; - wdot[10] += qdot; - wdot[11] -= qdot; - } - - { - // reaction 148: CH2(S) + CH3 <=> C2H4 + H - const amrex::Real k_f = 12000000 * exp(-(-286.83349950869) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[12]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[11] + g_RT[12] - g_RT[24])) * - (sc[1] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[11] -= qdot; - wdot[12] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 149: CH2(S) + CH4 <=> 2 CH3 - const amrex::Real k_f = 16000000 * exp(-(-286.83349950869) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[13]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - 2.000000 * g_RT[12] + g_RT[13])) * - ((sc[12] * sc[12])); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += 2.000000 * qdot; - wdot[13] -= qdot; - } - - { - // reaction 150: CH2(S) + CO <=> CH2 + CO - const amrex::Real k_f = 9000000; - const amrex::Real qf = k_f * (sc[11] * sc[14]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[11] + g_RT[14] - g_RT[14])) * - (sc[10] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[14] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 151: CH2(S) + CO2 <=> CH2 + CO2 - const amrex::Real k_f = 7000000; - const amrex::Real qf = k_f * (sc[11] * sc[15]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[11] + g_RT[15] - g_RT[15])) * - (sc[10] * sc[15]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[15] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 152: CH2(S) + CO2 <=> CH2O + CO - const amrex::Real k_f = 14000000; - const amrex::Real qf = k_f * (sc[11] * sc[15]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[14] + g_RT[15] - g_RT[17])) * - (sc[14] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[14] += qdot; - wdot[15] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 153: C2H6 + CH2(S) <=> C2H5 + CH3 - const amrex::Real k_f = 40000000 * exp(-(-276.769166192596) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[26]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[25] + g_RT[26])) * - (sc[12] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[25] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 154: CH3 + O2 <=> CH3O + O - const amrex::Real k_f = 35600000 * exp(-(15338.0439737279) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[19])) * (sc[2] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[12] -= qdot; - wdot[19] += qdot; - } - - { - // reaction 155: CH3 + O2 <=> CH2O + OH - const amrex::Real k_f = 2310000 * exp(-(10222.8465658229) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[12]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[17])) * (sc[4] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[12] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 156: CH3 + H2O2 <=> CH4 + HO2 - const amrex::Real k_f = - 0.0245 * exp((2.47) * logT - (2606.66232886845) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[12]); - const amrex::Real qr = - k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[12] - g_RT[13])) * (sc[6] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[12] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 158: 2 CH3 <=> C2H5 + H - const amrex::Real k_f = - 6840000 * exp((0.1) * logT - (5334.09665753003) * invT); - const amrex::Real qf = k_f * ((sc[12] * sc[12])); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + 2.000000 * g_RT[12] - g_RT[25])) * - (sc[1] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[12] -= 2.000000 * qdot; - wdot[25] += qdot; - } - - { - // reaction 159: CH3 + HCO <=> CH4 + CO - const amrex::Real k_f = 26480000; - const amrex::Real qf = k_f * (sc[12] * sc[16]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[14] + g_RT[16])) * - (sc[13] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 160: CH2O + CH3 <=> CH4 + HCO - const amrex::Real k_f = - 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[17]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[16] + g_RT[17])) * - (sc[13] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; - } - - { - // reaction 161: CH3 + CH3OH <=> CH2OH + CH4 - const amrex::Real k_f = 30 * exp((1.5) * logT - (5001.97365809891) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[20]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[18] + g_RT[20])) * - (sc[13] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[18] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 162: CH3 + CH3OH <=> CH3O + CH4 - const amrex::Real k_f = 10 * exp((1.5) * logT - (5001.97365809891) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[20]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[19] + g_RT[20])) * - (sc[13] * sc[19]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[19] += qdot; - wdot[20] -= qdot; - } - - { - // reaction 163: C2H4 + CH3 <=> C2H3 + CH4 - const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[24]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[23] + g_RT[24])) * - (sc[13] * sc[23]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[23] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 164: C2H6 + CH3 <=> C2H5 + CH4 - const amrex::Real k_f = - 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[26]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[25] + g_RT[26])) * - (sc[13] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[25] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 167: HCO + O2 <=> CO + HO2 - const amrex::Real k_f = 13450000 * exp(-(201.286666321888) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[16]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[14] + g_RT[16])) * (sc[6] * sc[14]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; - } - - { - // reaction 168: CH2OH + O2 <=> CH2O + HO2 - const amrex::Real k_f = 18000000 * exp(-(452.894999224248) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[18]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[18])) * (sc[6] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[17] += qdot; - wdot[18] -= qdot; - } - - { - // reaction 169: CH3O + O2 <=> CH2O + HO2 - const amrex::Real k_f = - 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[19]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[19])) * (sc[6] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[17] += qdot; - wdot[19] -= qdot; - } - - { - // reaction 170: C2H + O2 <=> CO + HCO - const amrex::Real k_f = 10000000 * exp(-(-379.928582682563) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[21]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[14] - g_RT[16] + g_RT[21])) * - (sc[14] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[14] += qdot; - wdot[16] += qdot; - wdot[21] -= qdot; - } - - { - // reaction 171: C2H + H2 <=> C2H2 + H - const amrex::Real k_f = - 56800 * exp((0.9) * logT - (1002.91081494881) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[21]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[21] - g_RT[22])) * (sc[1] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[21] -= qdot; - wdot[22] += qdot; - } - - { - // reaction 172: C2H3 + O2 <=> CH2O + HCO - const amrex::Real k_f = - 45800000000 * exp((-1.39) * logT - (510.76491579179) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[23]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[16] - g_RT[17] + g_RT[23])) * - (sc[16] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[17] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 174: C2H5 + O2 <=> C2H4 + HO2 - const amrex::Real k_f = 840000 * exp(-(1949.96457999329) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[25]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[24] + g_RT[25])) * (sc[6] * sc[24]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[24] += qdot; - wdot[25] -= qdot; - } - - { - // reaction 175: HCCO + O2 <=> 2 CO + OH - const amrex::Real k_f = 3200000 * exp(-(429.747032597231) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[27]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[14] + g_RT[27])) * - (refCinv) * (sc[4] * (sc[14] * sc[14])); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[14] += 2.000000 * qdot; - wdot[27] -= qdot; - } - - { - // reaction 176: 2 HCCO <=> C2H2 + 2 CO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * ((sc[27] * sc[27])); - const amrex::Real qr = - k_f * exp(-(-2.000000 * g_RT[14] - g_RT[22] + 2.000000 * g_RT[27])) * - (refCinv) * ((sc[14] * sc[14]) * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[14] += 2.000000 * qdot; - wdot[22] += qdot; - wdot[27] -= 2.000000 * qdot; - } - - { - // reaction 177: N + NO <=> N2 + O - const amrex::Real k_f = 27000000 * exp(-(178.641916360675) * invT); - const amrex::Real qf = k_f * (sc[30] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[2] + g_RT[30] + g_RT[35] - g_RT[47])) * - (sc[2] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[30] -= qdot; - wdot[35] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 178: N + O2 <=> NO + O - const amrex::Real k_f = 9000 * exp((1) * logT - (3270.90832773068) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[30]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[30] - g_RT[35])) * (sc[2] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[30] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 179: N + OH <=> H + NO - const amrex::Real k_f = 33600000 * exp(-(193.738416334817) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[30]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[30] - g_RT[35])) * (sc[1] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[30] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 180: N2O + O <=> N2 + O2 - const amrex::Real k_f = 1400000 * exp(-(5439.77215734902) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[37]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[37] - g_RT[47])) * (sc[3] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[37] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 181: N2O + O <=> 2 NO - const amrex::Real k_f = 29000000 * exp(-(11649.4658133793) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[37]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - 2.000000 * g_RT[35] + g_RT[37])) * - ((sc[35] * sc[35])); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[35] += 2.000000 * qdot; - wdot[37] -= qdot; - } - - { - // reaction 182: H + N2O <=> N2 + OH - const amrex::Real k_f = 387000000 * exp(-(9500.73065039311) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[37]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[37] - g_RT[47])) * (sc[4] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[37] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 183: N2O + OH <=> HO2 + N2 - const amrex::Real k_f = 2000000 * exp(-(10597.7429818474) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[37]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[37] - g_RT[47])) * (sc[6] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[37] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 185: HO2 + NO <=> NO2 + OH - const amrex::Real k_f = 2110000 * exp(-(-241.543999586265) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[35]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[35] - g_RT[36])) * (sc[4] * sc[36]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[35] -= qdot; - wdot[36] += qdot; - } - - { - // reaction 187: NO2 + O <=> NO + O2 - const amrex::Real k_f = 3900000 * exp(-(-120.771999793133) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[35] + g_RT[36])) * (sc[3] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 188: H + NO2 <=> NO + OH - const amrex::Real k_f = 132000000 * exp(-(181.157999689699) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[36]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[35] + g_RT[36])) * (sc[4] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 189: NH + O <=> H + NO - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[2] * sc[31]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[31] - g_RT[35])) * (sc[1] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[31] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 190: H + NH <=> H2 + N - const amrex::Real k_f = 32000000 * exp(-(166.061499715557) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[31]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[30] + g_RT[31])) * (sc[0] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[30] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 191: NH + OH <=> H + HNO - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[4] * sc[31]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[31] - g_RT[38])) * (sc[1] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[31] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 192: NH + OH <=> H2O + N - const amrex::Real k_f = 2000 * exp((1.2) * logT); - const amrex::Real qf = k_f * (sc[4] * sc[31]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[30] + g_RT[31])) * (sc[5] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[30] += qdot; - wdot[31] -= qdot; - } - - { - // reaction 193: NH + O2 <=> HNO + O - const amrex::Real k_f = 0.461 * exp((2) * logT - (3270.90832773068) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[31]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[31] - g_RT[38])) * (sc[2] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[31] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 194: NH + O2 <=> NO + OH - const amrex::Real k_f = 1.28 * exp((1.5) * logT - (50.321666580472) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[31]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[31] - g_RT[35])) * (sc[4] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[31] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 195: N + NH <=> H + N2 - const amrex::Real k_f = 15000000; - const amrex::Real qf = k_f * (sc[30] * sc[31]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[30] + g_RT[31] - g_RT[47])) * - (sc[1] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[30] -= qdot; - wdot[31] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 196: H2O + NH <=> H2 + HNO - const amrex::Real k_f = 20000000 * exp(-(6969.55082139537) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[31]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[31] - g_RT[38])) * (sc[0] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[5] -= qdot; - wdot[31] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 197: NH + NO <=> N2 + OH - const amrex::Real k_f = 21600000 * exp((-0.23) * logT); - const amrex::Real qf = k_f * (sc[31] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[31] + g_RT[35] - g_RT[47])) * - (sc[4] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[31] -= qdot; - wdot[35] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 198: NH + NO <=> H + N2O - const amrex::Real k_f = 365000000 * exp((-0.45) * logT); - const amrex::Real qf = k_f * (sc[31] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[31] + g_RT[35] - g_RT[37])) * - (sc[1] * sc[37]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[31] -= qdot; - wdot[35] -= qdot; - wdot[37] += qdot; - } - - { - // reaction 199: NH2 + O <=> NH + OH - const amrex::Real k_f = 3000000; - const amrex::Real qf = k_f * (sc[2] * sc[32]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[31] + g_RT[32])) * (sc[4] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[31] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 200: NH2 + O <=> H + HNO - const amrex::Real k_f = 39000000; - const amrex::Real qf = k_f * (sc[2] * sc[32]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[32] - g_RT[38])) * (sc[1] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[32] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 201: H + NH2 <=> H2 + NH - const amrex::Real k_f = 40000000 * exp(-(1836.74083018723) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[32]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[31] + g_RT[32])) * (sc[0] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[31] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 202: NH2 + OH <=> H2O + NH - const amrex::Real k_f = 90 * exp((1.5) * logT - (-231.479666270171) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[32]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[31] + g_RT[32])) * (sc[5] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[31] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 203: NNH <=> H + N2 - const amrex::Real k_f = 330000000; - const amrex::Real qf = k_f * (sc[34]); - const amrex::Real qr = k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * - (refCinv) * (sc[1] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 205: NNH + O2 <=> HO2 + N2 - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[3] * sc[34]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[34] - g_RT[47])) * (sc[6] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 206: NNH + O <=> N2 + OH - const amrex::Real k_f = 25000000; - const amrex::Real qf = k_f * (sc[2] * sc[34]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[34] - g_RT[47])) * (sc[4] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 207: NNH + O <=> NH + NO - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[2] * sc[34]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[31] + g_RT[34] - g_RT[35])) * - (sc[31] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[31] += qdot; - wdot[34] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 208: H + NNH <=> H2 + N2 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[1] * sc[34]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[34] - g_RT[47])) * (sc[0] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 209: NNH + OH <=> H2O + N2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[4] * sc[34]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[34] - g_RT[47])) * (sc[5] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 210: CH3 + NNH <=> CH4 + N2 - const amrex::Real k_f = 25000000; - const amrex::Real qf = k_f * (sc[12] * sc[34]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] + g_RT[34] - g_RT[47])) * - (sc[13] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 212: HNO + O <=> NO + OH - const amrex::Real k_f = 25000000; - const amrex::Real qf = k_f * (sc[2] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[35] + g_RT[38])) * (sc[4] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[35] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 213: H + HNO <=> H2 + NO - const amrex::Real k_f = - 900000 * exp((0.72) * logT - (332.122999431115) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[38]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[35] + g_RT[38])) * (sc[0] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[35] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 214: HNO + OH <=> H2O + NO - const amrex::Real k_f = 13 * exp((1.9) * logT - (-478.055832514484) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[38])) * (sc[5] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[35] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 215: HNO + O2 <=> HO2 + NO - const amrex::Real k_f = 10000000 * exp(-(6541.81665546136) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[38]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[35] + g_RT[38])) * (sc[6] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[35] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 216: CN + O <=> CO + N - const amrex::Real k_f = 77000000; - const amrex::Real qf = k_f * (sc[2] * sc[39]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[30] + g_RT[39])) * - (sc[14] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[30] += qdot; - wdot[39] -= qdot; - } - - { - // reaction 217: CN + OH <=> H + NCO - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[4] * sc[39]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[39] - g_RT[46])) * (sc[1] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[39] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 218: CN + H2O <=> HCN + OH - const amrex::Real k_f = 8000000 * exp(-(3753.99632690321) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[39]); - const amrex::Real qr = - k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[39] - g_RT[40])) * (sc[4] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[39] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 219: CN + O2 <=> NCO + O - const amrex::Real k_f = 6140000 * exp(-(-221.415332954077) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[39]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[39] - g_RT[46])) * (sc[2] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[39] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 220: CN + H2 <=> H + HCN - const amrex::Real k_f = - 0.295 * exp((2.45) * logT - (1127.20533140257) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[39]); - const amrex::Real qr = - k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[39] - g_RT[40])) * (sc[1] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[39] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 221: NCO + O <=> CO + NO - const amrex::Real k_f = 23500000; - const amrex::Real qf = k_f * (sc[2] * sc[46]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[35] + g_RT[46])) * - (sc[14] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[35] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 222: H + NCO <=> CO + NH - const amrex::Real k_f = 54000000; - const amrex::Real qf = k_f * (sc[1] * sc[46]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[14] - g_RT[31] + g_RT[46])) * - (sc[14] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[31] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 223: NCO + OH <=> CO + H + NO - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[4] * sc[46]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[14] - g_RT[35] + g_RT[46])) * - (refCinv) * (sc[1] * sc[14] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[14] += qdot; - wdot[35] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 224: N + NCO <=> CO + N2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[30] * sc[46]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[30] + g_RT[46] - g_RT[47])) * - (sc[14] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[30] -= qdot; - wdot[46] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 225: NCO + O2 <=> CO2 + NO - const amrex::Real k_f = 2000000 * exp(-(10064.3333160944) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[46]); - const amrex::Real qr = k_f * - exp(-(g_RT[3] - g_RT[15] - g_RT[35] + g_RT[46])) * - (sc[15] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[15] += qdot; - wdot[35] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 227: NCO + NO <=> CO + N2O - const amrex::Real k_f = - 190000000000 * exp((-1.52) * logT - (372.380332695493) * invT); - const amrex::Real qf = k_f * (sc[35] * sc[46]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[35] - g_RT[37] + g_RT[46])) * - (sc[14] * sc[37]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[35] -= qdot; - wdot[37] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 228: NCO + NO <=> CO2 + N2 - const amrex::Real k_f = - 3800000000000 * exp((-2) * logT - (402.573332643776) * invT); - const amrex::Real qf = k_f * (sc[35] * sc[46]); - const amrex::Real qr = k_f * - exp(-(-g_RT[15] + g_RT[35] + g_RT[46] - g_RT[47])) * - (sc[15] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[35] -= qdot; - wdot[46] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 230: HCN + O <=> H + NCO - const amrex::Real k_f = - 0.0203 * exp((2.64) * logT - (2506.0189957075) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[40]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[40] - g_RT[46])) * (sc[1] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[40] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 231: HCN + O <=> CO + NH - const amrex::Real k_f = - 0.00507 * exp((2.64) * logT - (2506.0189957075) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[40]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[31] + g_RT[40])) * - (sc[14] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[31] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 232: HCN + O <=> CN + OH - const amrex::Real k_f = - 3910 * exp((1.58) * logT - (13385.5633104055) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[40]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[39] + g_RT[40])) * (sc[4] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[39] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 233: HCN + OH <=> H + HOCN - const amrex::Real k_f = 1.1 * exp((2.03) * logT - (6728.0068218091) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[40]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[44])) * (sc[1] * sc[44]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[40] -= qdot; - wdot[44] += qdot; - } - - { - // reaction 234: HCN + OH <=> H + HNCO - const amrex::Real k_f = - 0.0044 * exp((2.26) * logT - (3220.58666115021) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[40]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[45])) * (sc[1] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[40] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 235: HCN + OH <=> CO + NH2 - const amrex::Real k_f = - 0.00016 * exp((2.56) * logT - (4528.94999224248) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[40]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[14] - g_RT[32] + g_RT[40])) * - (sc[14] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[14] += qdot; - wdot[32] += qdot; - wdot[40] -= qdot; - } - - { - // reaction 237: H2CN + N <=> CH2 + N2 - const amrex::Real k_f = 60000000 * exp(-(201.286666321888) * invT); - const amrex::Real qf = k_f * (sc[30] * sc[41]); - const amrex::Real qr = k_f * - exp(-(-g_RT[10] + g_RT[30] + g_RT[41] - g_RT[47])) * - (sc[10] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[30] -= qdot; - wdot[41] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 238: C + N2 <=> CN + N - const amrex::Real k_f = 63000000 * exp(-(23158.0309603332) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[47]); - const amrex::Real qr = k_f * - exp(-(g_RT[8] - g_RT[30] - g_RT[39] + g_RT[47])) * - (sc[30] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[30] += qdot; - wdot[39] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 239: CH + N2 <=> HCN + N - const amrex::Real k_f = - 3120 * exp((0.88) * logT - (10129.751482649) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[47]); - const amrex::Real qr = k_f * - exp(-(g_RT[9] - g_RT[30] - g_RT[40] + g_RT[47])) * - (sc[30] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[30] += qdot; - wdot[40] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 241: CH2 + N2 <=> HCN + NH - const amrex::Real k_f = 10000000 * exp(-(37238.0332695493) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[47]); - const amrex::Real qr = k_f * - exp(-(g_RT[10] - g_RT[31] - g_RT[40] + g_RT[47])) * - (sc[31] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[31] += qdot; - wdot[40] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 242: CH2(S) + N2 <=> HCN + NH - const amrex::Real k_f = 100000 * exp(-(32709.0832773068) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[47]); - const amrex::Real qr = k_f * - exp(-(g_RT[11] - g_RT[31] - g_RT[40] + g_RT[47])) * - (sc[31] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[31] += qdot; - wdot[40] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 243: C + NO <=> CN + O - const amrex::Real k_f = 19000000; - const amrex::Real qf = k_f * (sc[8] * sc[35]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[8] + g_RT[35] - g_RT[39])) * (sc[2] * sc[39]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[8] -= qdot; - wdot[35] -= qdot; - wdot[39] += qdot; - } - - { - // reaction 244: C + NO <=> CO + N - const amrex::Real k_f = 29000000; - const amrex::Real qf = k_f * (sc[8] * sc[35]); - const amrex::Real qr = k_f * - exp(-(g_RT[8] - g_RT[14] - g_RT[30] + g_RT[35])) * - (sc[14] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[14] += qdot; - wdot[30] += qdot; - wdot[35] -= qdot; - } - - { - // reaction 245: CH + NO <=> HCN + O - const amrex::Real k_f = 41000000; - const amrex::Real qf = k_f * (sc[9] * sc[35]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[9] + g_RT[35] - g_RT[40])) * (sc[2] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[9] -= qdot; - wdot[35] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 246: CH + NO <=> H + NCO - const amrex::Real k_f = 16200000; - const amrex::Real qf = k_f * (sc[9] * sc[35]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[35] - g_RT[46])) * (sc[1] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[9] -= qdot; - wdot[35] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 247: CH + NO <=> HCO + N - const amrex::Real k_f = 24600000; - const amrex::Real qf = k_f * (sc[9] * sc[35]); - const amrex::Real qr = k_f * - exp(-(g_RT[9] - g_RT[16] - g_RT[30] + g_RT[35])) * - (sc[16] * sc[30]); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[16] += qdot; - wdot[30] += qdot; - wdot[35] -= qdot; - } - - { - // reaction 248: CH2 + NO <=> H + HNCO - const amrex::Real k_f = - 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[45])) * - (sc[1] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[10] -= qdot; - wdot[35] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 249: CH2 + NO <=> HCN + OH - const amrex::Real k_f = - 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[10] + g_RT[35] - g_RT[40])) * - (sc[4] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[10] -= qdot; - wdot[35] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 250: CH2 + NO <=> H + HCNO - const amrex::Real k_f = - 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[43])) * - (sc[1] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[10] -= qdot; - wdot[35] -= qdot; - wdot[43] += qdot; - } - - { - // reaction 251: CH2(S) + NO <=> H + HNCO - const amrex::Real k_f = - 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[45])) * - (sc[1] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[11] -= qdot; - wdot[35] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 252: CH2(S) + NO <=> HCN + OH - const amrex::Real k_f = - 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[11] + g_RT[35] - g_RT[40])) * - (sc[4] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[11] -= qdot; - wdot[35] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 253: CH2(S) + NO <=> H + HCNO - const amrex::Real k_f = - 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[43])) * - (sc[1] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[11] -= qdot; - wdot[35] -= qdot; - wdot[43] += qdot; - } - - { - // reaction 254: CH3 + NO <=> H2O + HCN - const amrex::Real k_f = 96000000 * exp(-(14492.6399751759) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[5] + g_RT[12] + g_RT[35] - g_RT[40])) * - (sc[5] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[12] -= qdot; - wdot[35] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 255: CH3 + NO <=> H2CN + OH - const amrex::Real k_f = 1000000 * exp(-(10944.9624812527) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[4] + g_RT[12] + g_RT[35] - g_RT[41])) * - (sc[4] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[12] -= qdot; - wdot[35] -= qdot; - wdot[41] += qdot; - } - - { - // reaction 256: HCNN + O <=> CO + H + N2 - const amrex::Real k_f = 22000000; - const amrex::Real qf = k_f * (sc[2] * sc[42]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[14] + g_RT[42] - g_RT[47])) * - (refCinv) * (sc[1] * sc[14] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[42] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 257: HCNN + O <=> HCN + NO - const amrex::Real k_f = 2000000; - const amrex::Real qf = k_f * (sc[2] * sc[42]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[35] - g_RT[40] + g_RT[42])) * - (sc[35] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[35] += qdot; - wdot[40] += qdot; - wdot[42] -= qdot; - } - - { - // reaction 258: HCNN + O2 <=> HCO + N2 + O - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[3] * sc[42]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[16] + g_RT[42] - g_RT[47])) * - (refCinv) * (sc[2] * sc[16] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[42] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 259: HCNN + OH <=> H + HCO + N2 - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[4] * sc[42]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[16] + g_RT[42] - g_RT[47])) * - (refCinv) * (sc[1] * sc[16] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[16] += qdot; - wdot[42] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 260: H + HCNN <=> CH2 + N2 - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[1] * sc[42]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[10] + g_RT[42] - g_RT[47])) * - (sc[10] * sc[47]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[10] += qdot; - wdot[42] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 261: HNCO + O <=> CO2 + NH - const amrex::Real k_f = 98 * exp((1.41) * logT - (4277.34165934012) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[15] - g_RT[31] + g_RT[45])) * - (sc[15] * sc[31]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[15] += qdot; - wdot[31] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 262: HNCO + O <=> CO + HNO - const amrex::Real k_f = - 150 * exp((1.57) * logT - (22141.5332954077) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[14] - g_RT[38] + g_RT[45])) * - (sc[14] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[14] += qdot; - wdot[38] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 263: HNCO + O <=> NCO + OH - const amrex::Real k_f = 2.2 * exp((2.11) * logT - (5736.6699901738) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[45]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[46])) * (sc[4] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[45] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 264: H + HNCO <=> CO + NH2 - const amrex::Real k_f = - 22.5 * exp((1.7) * logT - (1912.22333005793) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[45])) * - (sc[14] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[32] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 265: H + HNCO <=> H2 + NCO - const amrex::Real k_f = - 0.105 * exp((2.5) * logT - (6692.78165520277) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[45]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[45] - g_RT[46])) * (sc[0] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[45] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 266: HNCO + OH <=> H2O + NCO - const amrex::Real k_f = 33 * exp((1.5) * logT - (1811.57999689699) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[45]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[45] - g_RT[46])) * (sc[5] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[45] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 267: HNCO + OH <=> CO2 + NH2 - const amrex::Real k_f = 3.3 * exp((1.5) * logT - (1811.57999689699) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[45]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[15] - g_RT[32] + g_RT[45])) * - (sc[15] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[15] += qdot; - wdot[32] += qdot; - wdot[45] -= qdot; - } - - { - // reaction 269: H + HCNO <=> H + HNCO - const amrex::Real k_f = - 2100000000 * exp((-0.69) * logT - (1434.16749754345) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[43] - g_RT[45])) * (sc[1] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[1] += qdot; - wdot[43] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 270: H + HCNO <=> HCN + OH - const amrex::Real k_f = - 270000 * exp((0.18) * logT - (1066.81933150601) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[43]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[40] + g_RT[43])) * (sc[4] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[40] += qdot; - wdot[43] -= qdot; - } - - { - // reaction 271: H + HCNO <=> CO + NH2 - const amrex::Real k_f = - 170000000 * exp((-0.75) * logT - (1454.29616417564) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[43]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[43])) * - (sc[14] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[32] += qdot; - wdot[43] -= qdot; - } - - { - // reaction 272: H + HOCN <=> H + HNCO - const amrex::Real k_f = 20 * exp((2) * logT - (1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[44]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[44] - g_RT[45])) * (sc[1] * sc[45]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[1] += qdot; - wdot[44] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 273: HCCO + NO <=> CO + HCNO - const amrex::Real k_f = 9000000; - const amrex::Real qf = k_f * (sc[27] * sc[35]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[27] + g_RT[35] - g_RT[43])) * - (sc[14] * sc[43]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[27] -= qdot; - wdot[35] -= qdot; - wdot[43] += qdot; - } - - { - // reaction 274: CH3 + N <=> H + H2CN - const amrex::Real k_f = - 610000000 * exp((-0.31) * logT - (145.932833083369) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[30]); - const amrex::Real qr = k_f * - exp(-(-g_RT[1] + g_RT[12] + g_RT[30] - g_RT[41])) * - (sc[1] * sc[41]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[12] -= qdot; - wdot[30] -= qdot; - wdot[41] += qdot; - } - - { - // reaction 275: CH3 + N <=> H2 + HCN - const amrex::Real k_f = - 3700000 * exp((0.15) * logT - (-45.2894999224248) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[30]); - const amrex::Real qr = k_f * - exp(-(-g_RT[0] + g_RT[12] + g_RT[30] - g_RT[40])) * - (sc[0] * sc[40]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[12] -= qdot; - wdot[30] -= qdot; - wdot[40] += qdot; - } - - { - // reaction 276: H + NH3 <=> H2 + NH2 - const amrex::Real k_f = 0.54 * exp((2.4) * logT - (4989.3932414538) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[33]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[32] + g_RT[33])) * (sc[0] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[32] += qdot; - wdot[33] -= qdot; - } - - { - // reaction 277: NH3 + OH <=> H2O + NH2 - const amrex::Real k_f = 50 * exp((1.6) * logT - (480.571915843507) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[33]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[32] + g_RT[33])) * (sc[5] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[32] += qdot; - wdot[33] -= qdot; - } - - { - // reaction 278: NH3 + O <=> NH2 + OH - const amrex::Real k_f = - 9.4 * exp((1.94) * logT - (3250.77966109849) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[33]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[32] + g_RT[33])) * (sc[4] * sc[32]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[32] += qdot; - wdot[33] -= qdot; - } - - { - // reaction 279: CO2 + NH <=> CO + HNO - const amrex::Real k_f = 10000000 * exp(-(7221.15915429773) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[31]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[15] + g_RT[31] - g_RT[38])) * - (sc[14] * sc[38]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[15] -= qdot; - wdot[31] -= qdot; - wdot[38] += qdot; - } - - { - // reaction 280: CN + NO2 <=> NCO + NO - const amrex::Real k_f = - 6160000000 * exp((-0.752) * logT - (173.609749702628) * invT); - const amrex::Real qf = k_f * (sc[36] * sc[39]); - const amrex::Real qr = k_f * - exp(-(-g_RT[35] + g_RT[36] + g_RT[39] - g_RT[46])) * - (sc[35] * sc[46]); - const amrex::Real qdot = qf - qr; - wdot[35] += qdot; - wdot[36] -= qdot; - wdot[39] -= qdot; - wdot[46] += qdot; - } - - { - // reaction 281: NCO + NO2 <=> CO2 + N2O - const amrex::Real k_f = 3250000 * exp(-(-354.767749392327) * invT); - const amrex::Real qf = k_f * (sc[36] * sc[46]); - const amrex::Real qr = k_f * - exp(-(-g_RT[15] + g_RT[36] - g_RT[37] + g_RT[46])) * - (sc[15] * sc[37]); - const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[36] -= qdot; - wdot[37] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 282: CO2 + N <=> CO + NO - const amrex::Real k_f = 3000000 * exp(-(5686.34832359333) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[30]); - const amrex::Real qr = k_f * - exp(-(-g_RT[14] + g_RT[15] + g_RT[30] - g_RT[35])) * - (sc[14] * sc[35]); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[15] -= qdot; - wdot[30] -= qdot; - wdot[35] += qdot; - } - - { - // reaction 283: CH3 + O => CO + H + H2 - const amrex::Real k_f = 33700000; - const amrex::Real qf = k_f * (sc[2] * sc[12]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[12] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 284: C2H4 + O <=> CH2CHO + H - const amrex::Real k_f = - 6.7 * exp((1.83) * logT - (110.707666477038) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[24]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[24] - g_RT[51])) * (sc[1] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[24] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 285: C2H5 + O <=> CH3CHO + H - const amrex::Real k_f = 109600000; - const amrex::Real qf = k_f * (sc[2] * sc[25]); - const amrex::Real qr = - k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[25] - g_RT[52])) * (sc[1] * sc[52]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[25] -= qdot; - wdot[52] += qdot; - } - - { - // reaction 286: HO2 + OH <=> H2O + O2 - const amrex::Real k_f = 5000000000 * exp(-(8720.74481839579) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[6]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])) * (sc[3] * sc[5]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 287: CH3 + OH => CH2O + H2 - const amrex::Real k_f = - 8000 * exp((0.5) * logT - (-883.145248487283) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[12]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[12] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 289: CH2 + O2 => CO2 + 2 H - const amrex::Real k_f = 5800000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += 2.000000 * qdot; - wdot[3] -= qdot; - wdot[10] -= qdot; - wdot[15] += qdot; - } - - { - // reaction 290: CH2 + O2 <=> CH2O + O - const amrex::Real k_f = 2400000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[10]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[10] - g_RT[17])) * (sc[2] * sc[17]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[10] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 291: 2 CH2 => C2H2 + 2 H - const amrex::Real k_f = 200000000 * exp(-(5529.84794052807) * invT); - const amrex::Real qf = k_f * ((sc[10] * sc[10])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += 2.000000 * qdot; - wdot[10] -= 2.000000 * qdot; - wdot[22] += qdot; - } - - { - // reaction 292: CH2(S) + H2O => CH2O + H2 - const amrex::Real k_f = - 68200 * exp((0.25) * logT - (-470.507582527413) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[11]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[5] -= qdot; - wdot[11] -= qdot; - wdot[17] += qdot; - } - - { - // reaction 293: C2H3 + O2 <=> CH2CHO + O - const amrex::Real k_f = - 303000 * exp((0.29) * logT - (5.53538332385192) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[23]); - const amrex::Real qr = - k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[23] - g_RT[51])) * (sc[2] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[23] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 294: C2H3 + O2 <=> C2H2 + HO2 - const amrex::Real k_f = - 1.337 * exp((1.61) * logT - (-193.235199669012) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[23]); - const amrex::Real qr = - k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[22] + g_RT[23])) * (sc[6] * sc[22]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[22] += qdot; - wdot[23] -= qdot; - } - - { - // reaction 295: CH3CHO + O <=> CH2CHO + OH - const amrex::Real k_f = 2920000 * exp(-(909.815731774933) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[52]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[51] + g_RT[52])) * (sc[4] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[51] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 296: CH3CHO + O => CH3 + CO + OH - const amrex::Real k_f = 2920000 * exp(-(909.815731774933) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 297: CH3CHO + O2 => CH3 + CO + HO2 - const amrex::Real k_f = 30100000 * exp(-(19700.9324662548) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 298: CH3CHO + H <=> CH2CHO + H2 - const amrex::Real k_f = - 2050 * exp((1.16) * logT - (1210.23608126035) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[52]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[51] + g_RT[52])) * (sc[0] * sc[51]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[51] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 299: CH3CHO + H => CH3 + CO + H2 - const amrex::Real k_f = - 2050 * exp((1.16) * logT - (1210.23608126035) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 300: CH3CHO + OH => CH3 + CO + H2O - const amrex::Real k_f = - 23430 * exp((0.73) * logT - (-560.080149040653) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 301: CH3CHO + HO2 => CH3 + CO + H2O2 - const amrex::Real k_f = 3010000 * exp(-(5999.85230638967) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[52]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[12] += qdot; - wdot[14] += qdot; - wdot[52] -= qdot; - } - - { - // reaction 304: CH2CHO + O => CH2 + CO2 + H - const amrex::Real k_f = 150000000; - const amrex::Real qf = k_f * (sc[2] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[15] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 305: CH2CHO + O2 => CH2O + CO + OH - const amrex::Real k_f = 18100; - const amrex::Real qf = k_f * (sc[3] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[14] += qdot; - wdot[17] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 306: CH2CHO + O2 => 2 HCO + OH - const amrex::Real k_f = 23500; - const amrex::Real qf = k_f * (sc[3] * sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[16] += 2.000000 * qdot; - wdot[51] -= qdot; - } - - { - // reaction 307: CH2CHO + H <=> CH3 + HCO - const amrex::Real k_f = 22000000; - const amrex::Real qf = k_f * (sc[1] * sc[51]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[12] - g_RT[16] + g_RT[51])) * - (sc[12] * sc[16]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[12] += qdot; - wdot[16] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 308: CH2CHO + H <=> CH2CO + H2 - const amrex::Real k_f = 11000000; - const amrex::Real qf = k_f * (sc[1] * sc[51]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[28] + g_RT[51])) * (sc[0] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[28] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 309: CH2CHO + OH <=> CH2CO + H2O - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[4] * sc[51]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[28] + g_RT[51])) * (sc[5] * sc[28]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[28] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 310: CH2CHO + OH <=> CH2OH + HCO - const amrex::Real k_f = 30100000; - const amrex::Real qf = k_f * (sc[4] * sc[51]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[16] - g_RT[18] + g_RT[51])) * - (sc[16] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[16] += qdot; - wdot[18] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 312: C3H8 + O <=> C3H7 + OH - const amrex::Real k_f = - 0.193 * exp((2.68) * logT - (1869.95313013034) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[50]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[49] + g_RT[50])) * (sc[4] * sc[49]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 313: C3H8 + H <=> C3H7 + H2 - const amrex::Real k_f = - 1.32 * exp((2.54) * logT - (3399.73179417669) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[50]); - const amrex::Real qr = - k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[49] + g_RT[50])) * (sc[0] * sc[49]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 314: C3H8 + OH <=> C3H7 + H2O - const amrex::Real k_f = - 31.6 * exp((1.8) * logT - (470.004365861608) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[50]); - const amrex::Real qr = - k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[49] + g_RT[50])) * (sc[5] * sc[49]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 315: C3H7 + H2O2 <=> C3H8 + HO2 - const amrex::Real k_f = - 0.000378 * exp((2.72) * logT - (754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[49]); - const amrex::Real qr = - k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[49] - g_RT[50])) * (sc[6] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[49] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 316: C3H8 + CH3 <=> C3H7 + CH4 - const amrex::Real k_f = - 9.03e-07 * exp((3.65) * logT - (3600.01202716696) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[50]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - g_RT[13] - g_RT[49] + g_RT[50])) * - (sc[13] * sc[49]); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 318: C3H7 + O <=> C2H5 + CH2O - const amrex::Real k_f = 96400000; - const amrex::Real qf = k_f * (sc[2] * sc[49]); - const amrex::Real qr = k_f * - exp(-(g_RT[2] - g_RT[17] - g_RT[25] + g_RT[49])) * - (sc[17] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[17] += qdot; - wdot[25] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 320: C3H7 + H <=> C2H5 + CH3 - const amrex::Real k_f = 4.06 * exp((2.19) * logT - (447.8628325662) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[49]); - const amrex::Real qr = k_f * - exp(-(g_RT[1] - g_RT[12] - g_RT[25] + g_RT[49])) * - (sc[12] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[12] += qdot; - wdot[25] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 321: C3H7 + OH <=> C2H5 + CH2OH - const amrex::Real k_f = 24100000; - const amrex::Real qf = k_f * (sc[4] * sc[49]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[18] - g_RT[25] + g_RT[49])) * - (sc[18] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[18] += qdot; - wdot[25] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 322: C3H7 + HO2 <=> C3H8 + O2 - const amrex::Real k_f = - 25500 * exp((0.255) * logT - (-474.533315853851) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[49]); - const amrex::Real qr = - k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[49] - g_RT[50])) * (sc[3] * sc[50]); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[49] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 323: C3H7 + HO2 => C2H5 + CH2O + OH - const amrex::Real k_f = 24100000; - const amrex::Real qf = k_f * (sc[6] * sc[49]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[17] += qdot; - wdot[25] += qdot; - wdot[49] -= qdot; - } - - { - // reaction 324: C3H7 + CH3 <=> 2 C2H5 - const amrex::Real k_f = 19270000 * exp((-0.32) * logT); - const amrex::Real qf = k_f * (sc[12] * sc[49]); - const amrex::Real qr = k_f * - exp(-(g_RT[12] - 2.000000 * g_RT[25] + g_RT[49])) * - ((sc[25] * sc[25])); - const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[25] += 2.000000 * qdot; - wdot[49] -= qdot; - } -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 53; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[53]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 53; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 53; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[53]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - - // Compute conversion, see Eq 10 - for (int id = 0; id < 53; ++id) { - c[id] = x[id] * PORT; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[53]; // temporary storage - - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 53; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); - } - - // call productionRate - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[53]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 2.016000; // H2 - XW += x[1] * 1.008000; // H - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 12.011000; // C - XW += x[9] * 13.019000; // CH - XW += x[10] * 14.027000; // CH2 - XW += x[11] * 14.027000; // CH2(S) - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 16.043000; // CH4 - XW += x[14] * 28.010000; // CO - XW += x[15] * 44.009000; // CO2 - XW += x[16] * 29.018000; // HCO - XW += x[17] * 30.026000; // CH2O - XW += x[18] * 31.034000; // CH2OH - XW += x[19] * 31.034000; // CH3O - XW += x[20] * 32.042000; // CH3OH - XW += x[21] * 25.030000; // C2H - XW += x[22] * 26.038000; // C2H2 - XW += x[23] * 27.046000; // C2H3 - XW += x[24] * 28.054000; // C2H4 - XW += x[25] * 29.062000; // C2H5 - XW += x[26] * 30.070000; // C2H6 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 42.037000; // CH2CO - XW += x[29] * 42.037000; // HCCOH - XW += x[30] * 14.007000; // N - XW += x[31] * 15.015000; // NH - XW += x[32] * 16.023000; // NH2 - XW += x[33] * 17.031000; // NH3 - XW += x[34] * 29.022000; // NNH - XW += x[35] * 30.006000; // NO - XW += x[36] * 46.005000; // NO2 - XW += x[37] * 44.013000; // N2O - XW += x[38] * 31.014000; // HNO - XW += x[39] * 26.018000; // CN - XW += x[40] * 27.026000; // HCN - XW += x[41] * 28.034000; // H2CN - XW += x[42] * 41.033000; // HCNN - XW += x[43] * 43.025000; // HCNO - XW += x[44] * 43.025000; // HOCN - XW += x[45] * 43.025000; // HNCO - XW += x[46] * 42.017000; // NCO - XW += x[47] * 28.014000; // N2 - XW += x[48] * 39.950000; // AR - XW += x[49] * 43.089000; // C3H7 - XW += x[50] * 44.097000; // C3H8 - XW += x[51] * 43.045000; // CH2CHO - XW += x[52] * 44.053000; // CH3CHO - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 53; ++id) { - c[id] = x[id] * ROW; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 53; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // H2 - kcharge[1] = 0; // H - kcharge[2] = 0; // O - kcharge[3] = 0; // O2 - kcharge[4] = 0; // OH - kcharge[5] = 0; // H2O - kcharge[6] = 0; // HO2 - kcharge[7] = 0; // H2O2 - kcharge[8] = 0; // C - kcharge[9] = 0; // CH - kcharge[10] = 0; // CH2 - kcharge[11] = 0; // CH2(S) - kcharge[12] = 0; // CH3 - kcharge[13] = 0; // CH4 - kcharge[14] = 0; // CO - kcharge[15] = 0; // CO2 - kcharge[16] = 0; // HCO - kcharge[17] = 0; // CH2O - kcharge[18] = 0; // CH2OH - kcharge[19] = 0; // CH3O - kcharge[20] = 0; // CH3OH - kcharge[21] = 0; // C2H - kcharge[22] = 0; // C2H2 - kcharge[23] = 0; // C2H3 - kcharge[24] = 0; // C2H4 - kcharge[25] = 0; // C2H5 - kcharge[26] = 0; // C2H6 - kcharge[27] = 0; // HCCO - kcharge[28] = 0; // CH2CO - kcharge[29] = 0; // HCCOH - kcharge[30] = 0; // N - kcharge[31] = 0; // NH - kcharge[32] = 0; // NH2 - kcharge[33] = 0; // NH3 - kcharge[34] = 0; // NNH - kcharge[35] = 0; // NO - kcharge[36] = 0; // NO2 - kcharge[37] = 0; // N2O - kcharge[38] = 0; // HNO - kcharge[39] = 0; // CN - kcharge[40] = 0; // HCN - kcharge[41] = 0; // H2CN - kcharge[42] = 0; // HCNN - kcharge[43] = 0; // HCNO - kcharge[44] = 0; // HOCN - kcharge[45] = 0; // HNCO - kcharge[46] = 0; // NCO - kcharge[47] = 0; // N2 - kcharge[48] = 0; // AR - kcharge[49] = 0; // C3H7 - kcharge[50] = 0; // C3H8 - kcharge[51] = 0; // CH2CHO - kcharge[52] = 0; // CH3CHO -} - -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ - - int kchrg[53]; - CKCHRG(kchrg); - - for (int id = 0; id < 53; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); - } -} - -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: H2 - species[0] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; + result += + y[0] * + (+1.34433112e+00 + 3.99026037e-03 * T - 6.49271700e-06 * T2 + + 5.03930235e-09 * T3 - 1.47522352e-12 * T4 - 9.17935173e+02 * invT) * + 0.4960317460317460; // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; + result += + y[1] * + (+1.50000000e+00 + 3.52666409e-13 * T - 6.65306547e-16 * T2 + + 5.75204080e-19 * T3 - 1.85546466e-22 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; + result += + y[2] * + (+2.16826710e+00 - 1.63965942e-03 * T + 2.21435465e-06 * T2 - + 1.53201656e-09 * T3 + 4.22531942e-13 * T4 + 2.91222592e+04 * invT) * + 0.0625039064941559; // species 3: O2 - species[3] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; + result += + y[3] * + (+2.78245636e+00 - 1.49836708e-03 * T + 3.28243400e-06 * T2 - + 2.42032377e-09 * T3 + 6.48745674e-13 * T4 - 1.06394356e+03 * invT) * + 0.0312519532470779; // species 4: OH - species[4] = -2.40131752e-03 + 9.23587682e-06 * T - 1.16434000e-08 * T2 + - 5.45645880e-12 * T3; + result += + y[4] * + (+2.99201543e+00 - 1.20065876e-03 * T + 1.53931280e-06 * T2 - + 9.70283332e-10 * T3 + 2.72822940e-13 * T4 + 3.61508056e+03 * invT) * + 0.0587993179279120; // species 5: H2O - species[5] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; + result += + y[5] * + (+3.19864056e+00 - 1.01821705e-03 * T + 2.17346737e-06 * T2 - + 1.37199266e-09 * T3 + 3.54395634e-13 * T4 - 3.02937267e+04 * invT) * + 0.0555092978073827; // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; + result += + y[6] * + (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * + 0.0302975216627280; // species 7: H2O2 - species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; + result += + y[7] * + (+3.27611269e+00 - 2.71411208e-04 * T + 5.57785670e-06 * T2 - + 5.39427032e-09 * T3 + 1.72490873e-12 * T4 - 1.77025821e+04 * invT) * + 0.0293996589639560; // species 8: C - species[8] = -3.21537724e-04 + 1.46758449e-06 * T - 2.19670467e-09 * T2 + - 1.06608578e-12 * T3; + result += + y[8] * + (+1.55423955e+00 - 1.60768862e-04 * T + 2.44597415e-07 * T2 - + 1.83058722e-10 * T3 + 5.33042892e-14 * T4 + 8.54438832e+04 * invT) * + 0.0832570144034635; // species 9: CH - species[9] = +3.23835541e-04 - 3.37798130e-06 * T + 9.48651981e-09 * T2 - - 5.62436268e-12 * T3; + result += + y[9] * + (+2.48981665e+00 + 1.61917771e-04 * T - 5.62996883e-07 * T2 + + 7.90543317e-10 * T3 - 2.81218134e-13 * T4 + 7.07972934e+04 * invT) * + 0.0768108149627468; // species 10: CH2 - species[10] = +9.68872143e-04 + 5.58979682e-06 * T - 1.15527346e-08 * T2 + - 6.74966876e-12 * T3; + result += + y[10] * + (+2.76267867e+00 + 4.84436072e-04 * T + 9.31632803e-07 * T2 - + 9.62727883e-10 * T3 + 3.37483438e-13 * T4 + 4.60040401e+04 * invT) * + 0.0712910814857061; // species 11: CH2(S) - species[11] = -2.36661419e-03 + 1.64659244e-05 * T - 2.00644794e-08 * T2 + - 7.77258948e-12 * T3; + result += + y[11] * + (+3.19860411e+00 - 1.18330710e-03 * T + 2.74432073e-06 * T2 - + 1.67203995e-09 * T3 + 3.88629474e-13 * T4 + 5.04968163e+04 * invT) * + 0.0712910814857061; // species 12: CH3 - species[12] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; + result += + y[12] * + (+2.67359040e+00 + 1.00547588e-03 * T + 1.91007285e-06 * T2 - + 1.71779356e-09 * T3 + 5.08771468e-13 * T4 + 1.64449988e+04 * invT) * + 0.0665114732291320; // species 13: CH4 - species[13] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; + result += + y[13] * + (+4.14987613e+00 - 6.83548940e-03 * T + 1.63933533e-05 * T2 - + 1.21185757e-08 * T3 + 3.33387912e-12 * T4 - 1.02466476e+04 * invT) * + 0.0623324814560868; // species 14: CO - species[14] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; + result += + y[14] * + (+2.57953347e+00 - 3.05176840e-04 * T + 3.38938110e-07 * T2 + + 2.26751471e-10 * T3 - 1.80884900e-13 * T4 - 1.43440860e+04 * invT) * + 0.0357015351660121; // species 15: CO2 - species[15] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; + result += + y[15] * + (+1.35677352e+00 + 4.49229839e-03 * T - 2.37452090e-06 * T2 + + 6.14797555e-10 * T3 - 2.87399096e-14 * T4 - 4.83719697e+04 * invT) * + 0.0227226249176305; // species 16: HCO - species[16] = -3.24392532e-03 + 2.75598892e-05 * T - 3.99432279e-08 * T2 + - 1.73507546e-11 * T3; + result += + y[16] * + (+3.22118584e+00 - 1.62196266e-03 * T + 4.59331487e-06 * T2 - + 3.32860233e-09 * T3 + 8.67537730e-13 * T4 + 3.83956496e+03 * invT) * + 0.0344613688055690; // species 17: CH2O - species[17] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; + result += + y[17] * + (+3.79372315e+00 - 4.95416684e-03 * T + 1.24406669e-05 * T2 - + 9.48213152e-09 * T3 + 2.63545304e-12 * T4 - 1.43089567e+04 * invT) * + 0.0333044694598015; // species 18: CH2OH - species[18] = +5.59672304e-03 + 1.18654358e-05 * T - 3.13596036e-08 * T2 + - 1.74786911e-11 * T3; + result += + y[18] * + (+2.86388918e+00 + 2.79836152e-03 * T + 1.97757264e-06 * T2 - + 2.61330030e-09 * T3 + 8.73934556e-13 * T4 - 3.19391367e+03 * invT) * + 0.0322227234645872; // species 19: CH3O - species[19] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + - 8.30244000e-12 * T3; + result += + y[19] * + (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + 1.84440900e-09 * T3 + 4.15122000e-13 * T4 + 9.78601100e+02 * invT) * + 0.0322227234645872; // species 20: CH3OH - species[20] = -1.52309129e-02 + 1.30488231e-04 * T - 2.13242067e-07 * T2 + - 1.04541079e-10 * T3; + result += + y[20] * + (+4.71539582e+00 - 7.61545645e-03 * T + 2.17480385e-05 * T2 - + 1.77701722e-08 * T3 + 5.22705396e-12 * T4 - 2.56427656e+04 * invT) * + 0.0312090381374446; // species 21: C2H - species[21] = +1.34099611e-02 - 5.69539002e-05 * T + 8.84373135e-08 * T2 - - 4.37326044e-11 * T3; + result += + y[21] * + (+1.88965733e+00 + 6.70498055e-03 * T - 9.49231670e-06 * T2 + + 7.36977613e-09 * T3 - 2.18663022e-12 * T4 + 6.68393932e+04 * invT) * + 0.0399520575309628; // species 22: C2H2 - species[22] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; + result += + y[22] * + (-1.91318906e-01 + 1.16807815e-02 * T - 1.18390605e-05 * T2 + + 7.00381092e-09 * T3 - 1.70014595e-12 * T4 + 2.64289807e+04 * invT) * + 0.0384054074813734; // species 23: C2H3 - species[23] = +1.51479162e-03 + 5.18418824e-05 * T - 1.07297354e-07 * T2 + - 5.88603492e-11 * T3; + result += + y[23] * + (+2.21246645e+00 + 7.57395810e-04 * T + 8.64031373e-06 * T2 - + 8.94144617e-09 * T3 + 2.94301746e-12 * T4 + 3.48598468e+04 * invT) * + 0.0369740442209569; // species 24: C2H4 - species[24] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; + result += + y[24] * + (+2.95920148e+00 - 3.78526124e-03 * T + 1.90330097e-05 * T2 - + 1.72897188e-08 * T3 + 5.39768746e-12 * T4 + 5.08977593e+03 * invT) * + 0.0356455407428531; // species 25: C2H5 - species[25] = -4.18658892e-03 + 9.94285614e-05 * T - 1.79737982e-07 * T2 + - 9.22036016e-11 * T3; + result += + y[25] * + (+3.30646568e+00 - 2.09329446e-03 * T + 1.65714269e-05 * T2 - + 1.49781651e-08 * T3 + 4.61018008e-12 * T4 + 1.28416265e+04 * invT) * + 0.0344091941366733; // species 26: C2H6 - species[26] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; + result += + y[26] * + (+3.29142492e+00 - 2.75077135e-03 * T + 1.99812763e-05 * T2 - + 1.77116571e-08 * T3 + 5.37371542e-12 * T4 - 1.15222055e+04 * invT) * + 0.0332557366145660; // species 27: HCCO - species[27] = +1.76550210e-02 - 4.74582020e-05 * T + 5.18272770e-08 * T2 - - 2.02659244e-11 * T3; + result += + y[27] * + (+1.25172140e+00 + 8.82751050e-03 * T - 7.90970033e-06 * T2 + + 4.31893975e-09 * T3 - 1.01329622e-12 * T4 + 2.00594490e+04 * invT) * + 0.0243730044602598; // species 28: CH2CO - species[28] = +1.81188721e-02 - 3.47894948e-05 * T + 2.80319270e-08 * T2 - - 8.05830460e-12 * T3; + result += + y[28] * + (+1.13583630e+00 + 9.05943605e-03 * T - 5.79824913e-06 * T2 + + 2.33599392e-09 * T3 - 4.02915230e-13 * T4 - 7.04291804e+03 * invT) * + 0.0237885672145967; // species 29: HCCOH - species[29] = +3.10722010e-02 - 1.01733728e-04 * T + 1.29411393e-07 * T2 - - 5.60583760e-11 * T3; + result += + y[29] * + (+2.42373300e-01 + 1.55361005e-02 * T - 1.69556213e-05 * T2 + + 1.07842828e-08 * T3 - 2.80291880e-12 * T4 + 8.03161430e+03 * invT) * + 0.0237885672145967; // species 30: N - species[30] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + result += + y[30] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 5.61046370e+04 * invT) * + 0.0713928749910759; // species 31: NH - species[31] = +3.11791980e-04 - 2.97809680e-06 * T + 7.44493260e-09 * T2 - - 4.14278680e-12 * T3; + result += + y[31] * + (+2.49290850e+00 + 1.55895990e-04 * T - 4.96349467e-07 * T2 + + 6.20411050e-10 * T3 - 2.07139340e-13 * T4 + 4.18806290e+04 * invT) * + 0.0666000666000666; // species 32: NH2 - species[32] = -2.10613850e-03 + 1.42136696e-05 * T - 1.68345591e-08 * T2 + - 6.57628680e-12 * T3; + result += + y[32] * + (+3.20400290e+00 - 1.05306925e-03 * T + 2.36894493e-06 * T2 - + 1.40287992e-09 * T3 + 3.28814340e-13 * T4 + 2.18859100e+04 * invT) * + 0.0624102852150034; // species 33: NH3 - species[33] = -4.66052300e-03 + 4.34370260e-05 * T - 6.84266610e-08 * T2 + - 3.30552184e-11 * T3; + result += + y[33] * + (+3.28602740e+00 - 2.33026150e-03 * T + 7.23950433e-06 * T2 - + 5.70222175e-09 * T3 + 1.65276092e-12 * T4 - 6.74172850e+03 * invT) * + 0.0587164582232400; // species 34: NNH - species[34] = -4.84970720e-03 + 4.01189180e-05 * T - 6.51793920e-08 * T2 + - 3.17878156e-11 * T3; + result += + y[34] * + (+3.34469270e+00 - 2.42485360e-03 * T + 6.68648633e-06 * T2 - + 5.43161600e-09 * T3 + 1.58939078e-12 * T4 + 2.87919730e+04 * invT) * + 0.0344566191165323; // species 35: NO - species[35] = -4.63897600e-03 + 2.20820440e-05 * T - 2.80084062e-08 * T2 + - 1.12143080e-11 * T3; + result += + y[35] * + (+3.21847630e+00 - 2.31948800e-03 * T + 3.68034067e-06 * T2 - + 2.33403385e-09 * T3 + 5.60715400e-13 * T4 + 9.84462300e+03 * invT) * + 0.0333266679997334; // species 36: NO2 - species[36] = -1.58542900e-03 + 3.33156240e-05 * T - 6.14262780e-08 * T2 + - 3.13402256e-11 * T3; + result += + y[36] * + (+2.94403120e+00 - 7.92714500e-04 * T + 5.55260400e-06 * T2 - + 5.11885650e-09 * T3 + 1.56701128e-12 * T4 + 2.89661790e+03 * invT) * + 0.0217367677426367; // species 37: N2O - species[37] = +1.13047280e-02 - 2.73426380e-05 * T + 2.90459418e-08 * T2 - - 1.17228728e-11 * T3; + result += + y[37] * + (+1.25715020e+00 + 5.65236400e-03 * T - 4.55710633e-06 * T2 + + 2.42049515e-09 * T3 - 5.86143640e-13 * T4 + 8.74177440e+03 * invT) * + 0.0227205598345943; // species 38: HNO - species[38] = -5.66961710e-03 + 3.69464140e-05 * T - 5.14112820e-08 * T2 + - 2.21818292e-11 * T3; + result += + y[38] * + (+3.53349160e+00 - 2.83480855e-03 * T + 6.15773567e-06 * T2 - + 4.28427350e-09 * T3 + 1.10909146e-12 * T4 + 1.15482970e+04 * invT) * + 0.0322435029341588; // species 39: CN - species[39] = -9.55513270e-04 + 4.28859540e-06 * T - 9.45489690e-10 * T2 - - 1.85721424e-12 * T3; + result += + y[39] * + (+2.61293510e+00 - 4.77756635e-04 * T + 7.14765900e-07 * T2 - + 7.87908075e-11 * T3 - 9.28607120e-14 * T4 + 5.17083400e+04 * invT) * + 0.0384349296640787; // species 40: HCN - species[40] = +1.00511700e-02 - 2.67035260e-05 * T + 3.02770470e-08 * T2 - - 1.20356112e-11 * T3; + result += + y[40] * + (+1.25898860e+00 + 5.02558500e-03 * T - 4.45058767e-06 * T2 + + 2.52308725e-09 * T3 - 6.01780560e-13 * T4 + 1.47126330e+04 * invT) * + 0.0370014060534300; // species 41: H2CN - species[41] = +5.69523310e-03 + 2.14228000e-06 * T - 4.86783600e-09 * T2 - - 9.40443240e-13 * T3; + result += + y[41] * + (+1.85166100e+00 + 2.84761655e-03 * T + 3.57046667e-07 * T2 - + 4.05653000e-10 * T3 - 4.70221620e-14 * T4 + 2.86378200e+04 * invT) * + 0.0356709709638296; // species 42: HCNN - species[42] = +1.59606190e-02 - 3.76327080e-05 * T + 3.63766200e-08 * T2 - - 1.29429512e-11 * T3; + result += + y[42] * + (+1.52431940e+00 + 7.98030950e-03 * T - 6.27211800e-06 * T2 + + 3.03138500e-09 * T3 - 6.47147560e-13 * T4 + 5.42619840e+04 * invT) * + 0.0243706285185095; // species 46: NCO - species[46] = +8.80516880e-03 - 1.67732268e-05 * T + 1.44050892e-08 * T2 - - 5.32543800e-12 * T3; + result += + y[46] * + (+1.82693080e+00 + 4.40258440e-03 * T - 2.79553780e-06 * T2 + + 1.20042410e-09 * T3 - 2.66271900e-13 * T4 + 1.46824770e+04 * invT) * + 0.0237998905205036; // species 47: N2 - species[47] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; + result += + y[47] * + (+2.29867700e+00 + 7.04120200e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88970800e-13 * T4 - 1.02089990e+03 * invT) * + 0.0356964374955379; // species 49: C3H7 - species[49] = +2.59919800e-02 + 4.76010800e-06 * T - 5.88287070e-08 * T2 + - 3.74929880e-11 * T3; + result += + y[49] * + (+5.15518000e-02 + 1.29959900e-02 * T + 7.93351333e-07 * T2 - + 4.90239225e-09 * T3 + 1.87464940e-12 * T4 + 1.06318630e+04 * invT) * + 0.0232077792476038; // species 50: C3H8 - species[50] = +2.64245790e-02 + 1.22119454e-05 * T - 6.59324970e-08 * T2 + - 3.80597012e-11 * T3; + result += + y[50] * + (-6.64461900e-02 + 1.32122895e-02 * T + 2.03532423e-06 * T2 - + 5.49437475e-09 * T3 + 1.90298506e-12 * T4 - 1.39585200e+04 * invT) * + 0.0226772796335352; // species 51: CH2CHO - species[51] = +1.07385740e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + - 1.14695400e-11 * T3; + result += + y[51] * + (+2.40906200e+00 + 5.36928700e-03 * T + 6.30497333e-07 * T2 - + 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147660e+03 * invT) * + 0.0232315019165989; // species 52: CH3CHO - species[52] = -3.19328580e-03 + 9.50698420e-05 * T - 1.72375833e-07 * T2 + - 8.77244480e-11 * T3; + result += + y[52] * + (+3.72945950e+00 - 1.59664290e-03 * T + 1.58449737e-05 * T2 - + 1.43646527e-08 * T3 + 4.38622240e-12 * T4 - 2.15728780e+04 * invT) * + 0.0226999296302181; } else { // species 0: H2 - species[0] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; + result += + y[0] * + (+2.33727920e+00 - 2.47012365e-05 * T + 1.66485593e-07 * T2 - + 4.48915985e-11 * T3 + 4.00510752e-15 * T4 - 9.50158922e+02 * invT) * + 0.4960317460317460; // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; + result += + y[1] * + (+1.50000001e+00 - 1.15421486e-11 * T + 5.38539827e-15 * T2 - + 1.18378809e-18 * T3 + 9.96394714e-23 * T4 + 2.54736599e+04 * invT) * + 0.9920634920634921; // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; + result += + y[2] * + (+1.56942078e+00 - 4.29870569e-05 * T + 1.39828196e-08 * T2 - + 2.50444497e-12 * T3 + 2.45667382e-16 * T4 + 2.92175791e+04 * invT) * + 0.0625039064941559; // species 3: O2 - species[3] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; + result += + y[3] * + (+2.28253784e+00 + 7.41543770e-04 * T - 2.52655556e-07 * T2 + + 5.23676387e-11 * T3 - 4.33435588e-15 * T4 - 1.08845772e+03 * invT) * + 0.0312519532470779; // species 4: OH - species[4] = +5.48429716e-04 + 2.53010456e-07 * T - 2.63838467e-10 * T2 + - 4.69649504e-14 * T3; + result += + y[4] * + (+2.09288767e+00 + 2.74214858e-04 * T + 4.21684093e-08 * T2 - + 2.19865389e-11 * T3 + 2.34824752e-15 * T4 + 3.85865700e+03 * invT) * + 0.0587993179279120; // species 5: H2O - species[5] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; + result += + y[5] * + (+2.03399249e+00 + 1.08845902e-03 * T - 5.46908393e-08 * T2 - + 2.42604967e-11 * T3 + 3.36401984e-15 * T4 - 3.00042971e+04 * invT) * + 0.0555092978073827; // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; + result += + y[6] * + (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * + 0.0302975216627280; // species 7: H2O2 - species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; + result += + y[7] * + (+3.16500285e+00 + 2.45415847e-03 * T - 6.33797417e-07 * T2 + + 9.27964965e-11 * T3 - 5.75816610e-15 * T4 - 1.78617877e+04 * invT) * + 0.0293996589639560; // species 8: C - species[8] = +4.79889284e-05 - 1.44867004e-07 * T + 1.12287309e-10 * T2 - - 1.94911157e-14 * T3; + result += + y[8] * + (+1.49266888e+00 + 2.39944642e-05 * T - 2.41445007e-08 * T2 + + 9.35727573e-12 * T3 - 9.74555786e-16 * T4 + 8.54512953e+04 * invT) * + 0.0832570144034635; // species 9: CH - species[9] = +9.70913681e-04 + 2.88891310e-07 * T - 3.92063547e-10 * T2 + - 7.04317532e-14 * T3; + result += + y[9] * + (+1.87846473e+00 + 4.85456840e-04 * T + 4.81485517e-08 * T2 - + 3.26719623e-11 * T3 + 3.52158766e-15 * T4 + 7.10124364e+04 * invT) * + 0.0768108149627468; // species 10: CH2 - species[10] = +3.65639292e-03 - 2.81789194e-06 * T + 7.80538647e-10 * T2 - - 7.50910268e-14 * T3; + result += + y[10] * + (+1.87410113e+00 + 1.82819646e-03 * T - 4.69648657e-07 * T2 + + 6.50448872e-11 * T3 - 3.75455134e-15 * T4 + 4.62636040e+04 * invT) * + 0.0712910814857061; // species 11: CH2(S) - species[11] = +4.65588637e-03 - 4.02383894e-06 * T + 1.25371800e-09 * T2 - - 1.35886546e-13 * T3; + result += + y[11] * + (+1.29203842e+00 + 2.32794318e-03 * T - 6.70639823e-07 * T2 + + 1.04476500e-10 * T3 - 6.79432730e-15 * T4 + 5.09259997e+04 * invT) * + 0.0712910814857061; // species 12: CH3 - species[12] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; + result += + y[12] * + (+1.28571772e+00 + 3.61995018e-03 * T - 9.95714493e-07 * T2 + + 1.48921161e-10 * T3 - 9.34308788e-15 * T4 + 1.67755843e+04 * invT) * + 0.0665114732291320; // species 13: CH4 - species[13] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; + result += + y[13] * + (-9.25148505e-01 + 6.69547335e-03 * T - 1.91095270e-06 * T2 + + 3.05731338e-10 * T3 - 2.03630460e-14 * T4 - 9.46834459e+03 * invT) * + 0.0623324814560868; // species 14: CO - species[14] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; + result += + y[14] * + (+1.71518561e+00 + 1.03126372e-03 * T - 3.32941924e-07 * T2 + + 5.75132520e-11 * T3 - 4.07295432e-15 * T4 - 1.41518724e+04 * invT) * + 0.0357015351660121; // species 15: CO2 - species[15] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; + result += + y[15] * + (+2.85746029e+00 + 2.20718513e-03 * T - 7.38271347e-07 * T2 + + 1.30872547e-10 * T3 - 9.44168328e-15 * T4 - 4.87591660e+04 * invT) * + 0.0227226249176305; // species 16: HCO - species[16] = +4.95695526e-03 - 4.96891226e-06 * T + 1.76748533e-09 * T2 - - 2.13403484e-13 * T3; + result += + y[16] * + (+1.77217438e+00 + 2.47847763e-03 * T - 8.28152043e-07 * T2 + + 1.47290445e-10 * T3 - 1.06701742e-14 * T4 + 4.01191815e+03 * invT) * + 0.0344613688055690; // species 17: CH2O - species[17] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; + result += + y[17] * + (+7.60690080e-01 + 4.60000041e-03 * T - 1.47419604e-06 * T2 + + 2.51603030e-10 * T3 - 1.76771128e-14 * T4 - 1.39958323e+04 * invT) * + 0.0333044694598015; // species 18: CH2OH - species[18] = +8.64576797e-03 - 7.50202240e-06 * T + 2.36170391e-09 * T2 - - 2.59421680e-13 * T3; + result += + y[18] * + (+2.69266569e+00 + 4.32288399e-03 * T - 1.25033707e-06 * T2 + + 1.96808659e-10 * T3 - 1.29710840e-14 * T4 - 3.24250627e+03 * invT) * + 0.0322227234645872; // species 19: CH3O - species[19] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - - 8.45046400e-14 * T3; + result += + y[19] * + (+2.77079900e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832520e+02 * invT) * + 0.0322227234645872; // species 20: CH3OH - species[20] = +1.40938292e-02 - 1.27300167e-05 * T + 4.14513255e-09 * T2 - - 4.68240880e-13 * T3; + result += + y[20] * + (+7.89707910e-01 + 7.04691460e-03 * T - 2.12166945e-06 * T2 + + 3.45427713e-10 * T3 - 2.34120440e-14 * T4 - 2.53748747e+04 * invT) * + 0.0312090381374446; // species 21: C2H - species[21] = +4.75221902e-03 - 3.67574154e-06 * T + 9.12570756e-10 * T2 - - 7.08931080e-14 * T3; + result += + y[21] * + (+2.16780652e+00 + 2.37610951e-03 * T - 6.12623590e-07 * T2 + + 7.60475630e-11 * T3 - 3.54465540e-15 * T4 + 6.71210650e+04 * invT) * + 0.0399520575309628; // species 22: C2H2 - species[22] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; + result += + y[22] * + (+3.14756964e+00 + 2.98083332e-03 * T - 7.90982840e-07 * T2 + + 1.16853043e-10 * T3 - 7.22470426e-15 * T4 + 2.59359992e+04 * invT) * + 0.0384054074813734; // species 23: C2H3 - species[23] = +1.03302292e-02 - 9.36164698e-06 * T + 3.05289864e-09 * T2 - - 3.45042816e-13 * T3; + result += + y[23] * + (+2.01672400e+00 + 5.16511460e-03 * T - 1.56027450e-06 * T2 + + 2.54408220e-10 * T3 - 1.72521408e-14 * T4 + 3.46128739e+04 * invT) * + 0.0369740442209569; // species 24: C2H4 - species[24] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; + result += + y[24] * + (+1.03611116e+00 + 7.32270755e-03 * T - 2.23692638e-06 * T2 + + 3.68057308e-10 * T3 - 2.51412122e-14 * T4 + 4.93988614e+03 * invT) * + 0.0356455407428531; // species 25: C2H5 - species[25] = +1.73972722e-02 - 1.59641334e-05 * T + 5.25653067e-09 * T2 - - 5.98566304e-13 * T3; + result += + y[25] * + (+9.54656420e-01 + 8.69863610e-03 * T - 2.66068889e-06 * T2 + + 4.38044223e-10 * T3 - 2.99283152e-14 * T4 + 1.28575200e+04 * invT) * + 0.0344091941366733; // species 26: C2H6 - species[26] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; + result += + y[26] * + (+7.18815000e-02 + 1.08426339e-02 * T - 3.34186890e-06 * T2 + + 5.53530003e-10 * T3 - 3.80005780e-14 * T4 - 1.14263932e+04 * invT) * + 0.0332557366145660; // species 27: HCCO - species[27] = +4.08534010e-03 - 3.18690940e-06 * T + 8.58781560e-10 * T2 - - 7.76313280e-14 * T3; + result += + y[27] * + (+4.62820580e+00 + 2.04267005e-03 * T - 5.31151567e-07 * T2 + + 7.15651300e-11 * T3 - 3.88156640e-15 * T4 + 1.93272150e+04 * invT) * + 0.0243730044602598; // species 28: CH2CO - species[28] = +9.00359745e-03 - 8.33879270e-06 * T + 2.77003765e-09 * T2 - - 3.17935280e-13 * T3; + result += + y[28] * + (+3.51129732e+00 + 4.50179872e-03 * T - 1.38979878e-06 * T2 + + 2.30836470e-10 * T3 - 1.58967640e-14 * T4 - 7.55105311e+03 * invT) * + 0.0237885672145967; // species 29: HCCOH - species[29] = +6.79236000e-03 - 5.13171280e-06 * T + 1.34963523e-09 * T2 - - 1.19760404e-13 * T3; + result += + y[29] * + (+4.92382910e+00 + 3.39618000e-03 * T - 8.55285467e-07 * T2 + + 1.12469603e-10 * T3 - 5.98802020e-15 * T4 + 7.26462600e+03 * invT) * + 0.0237885672145967; // species 30: N - species[30] = +1.74890650e-04 - 2.38047380e-07 * T + 9.06787350e-11 * T2 - - 8.14439280e-15 * T3; + result += + y[30] * + (+1.41594290e+00 + 8.74453250e-05 * T - 3.96745633e-08 * T2 + + 7.55656125e-12 * T3 - 4.07219640e-16 * T4 + 5.61337730e+04 * invT) * + 0.0713928749910759; // species 31: NH - species[31] = +1.32984300e-03 - 8.49560940e-07 * T + 2.35045503e-10 * T2 - - 2.20177880e-14 * T3; + result += + y[31] * + (+1.78369280e+00 + 6.64921500e-04 * T - 1.41593490e-07 * T2 + + 1.95871253e-11 * T3 - 1.10088940e-15 * T4 + 4.21208480e+04 * invT) * + 0.0666000666000666; // species 32: NH2 - species[32] = +3.20730820e-03 - 1.86781608e-06 * T + 4.11088590e-10 * T2 - - 3.16824576e-14 * T3; + result += + y[32] * + (+1.83474210e+00 + 1.60365410e-03 * T - 3.11302680e-07 * T2 + + 3.42573825e-11 * T3 - 1.58412288e-15 * T4 + 2.21719570e+04 * invT) * + 0.0624102852150034; // species 33: NH3 - species[33] = +5.66625600e-03 - 3.45573520e-06 * T + 7.16014830e-10 * T2 - - 5.03151440e-14 * T3; + result += + y[33] * + (+1.63445210e+00 + 2.83312800e-03 * T - 5.75955867e-07 * T2 + + 5.96679025e-11 * T3 - 2.51575720e-15 * T4 - 6.54469580e+03 * invT) * + 0.0587164582232400; // species 34: NNH - species[34] = +2.89150820e-03 - 2.08332400e-06 * T + 5.05277820e-10 * T2 - - 4.03675840e-14 * T3; + result += + y[34] * + (+2.76675440e+00 + 1.44575410e-03 * T - 3.47220667e-07 * T2 + + 4.21064850e-11 * T3 - 2.01837920e-15 * T4 + 2.86506970e+04 * invT) * + 0.0344566191165323; // species 35: NO - species[35] = +1.19110430e-03 - 8.58340960e-07 * T + 2.08373007e-10 * T2 - - 1.61344396e-14 * T3; + result += + y[35] * + (+2.26060560e+00 + 5.95552150e-04 * T - 1.43056827e-07 * T2 + + 1.73644173e-11 * T3 - 8.06721980e-16 * T4 + 9.92097460e+03 * invT) * + 0.0333266679997334; // species 36: NO2 - species[36] = +2.17239560e-03 - 1.65613812e-06 * T + 4.72425300e-10 * T2 - - 4.20435800e-14 * T3; + result += + y[36] * + (+3.88475420e+00 + 1.08619780e-03 * T - 2.76023020e-07 * T2 + + 3.93687750e-11 * T3 - 2.10217900e-15 * T4 + 2.31649830e+03 * invT) * + 0.0217367677426367; // species 37: N2O - species[37] = +2.62702510e-03 - 1.91701748e-06 * T + 4.80021360e-10 * T2 - - 3.91009212e-14 * T3; + result += + y[37] * + (+3.82307290e+00 + 1.31351255e-03 * T - 3.19502913e-07 * T2 + + 4.00017800e-11 * T3 - 1.95504606e-15 * T4 + 8.07340480e+03 * invT) * + 0.0227205598345943; // species 38: HNO - species[38] = +3.49440590e-03 - 1.57099556e-06 * T + 1.72438782e-10 * T2 - - 7.73436640e-16 * T3; + result += + y[38] * + (+1.97925090e+00 + 1.74720295e-03 * T - 2.61832593e-07 * T2 + + 1.43698985e-11 * T3 - 3.86718320e-17 * T4 + 1.17505820e+04 * invT) * + 0.0322435029341588; // species 39: CN - species[39] = +4.34507750e-05 + 5.94119680e-07 * T - 2.05955418e-10 * T2 + - 1.76536692e-14 * T3; + result += + y[39] * + (+2.74598050e+00 + 2.17253875e-05 * T + 9.90199467e-08 * T2 - + 1.71629515e-11 * T3 + 8.82683460e-16 * T4 + 5.15361880e+04 * invT) * + 0.0384349296640787; // species 40: HCN - species[40] = +3.14642280e-03 - 2.12643700e-06 * T + 4.98592710e-10 * T2 - - 3.91990280e-14 * T3; + result += + y[40] * + (+2.80223920e+00 + 1.57321140e-03 * T - 3.54406167e-07 * T2 + + 4.15493925e-11 * T3 - 1.95995140e-15 * T4 + 1.44072920e+04 * invT) * + 0.0370014060534300; // species 41: H2CN - species[41] = +2.96929110e-03 - 5.71117820e-07 * T - 4.90665000e-10 * T2 + - 1.21730356e-13 * T3; + result += + y[41] * + (+4.20970300e+00 + 1.48464555e-03 * T - 9.51863033e-08 * T2 - + 4.08887500e-11 * T3 + 6.08651780e-15 * T4 + 2.76771090e+04 * invT) * + 0.0356709709638296; // species 42: HCNN - species[42] = +3.98959590e-03 - 3.19647600e-06 * T + 8.77481850e-10 * T2 - - 8.03787440e-14 * T3; + result += + y[42] * + (+4.89463620e+00 + 1.99479795e-03 * T - 5.32746000e-07 * T2 + + 7.31234875e-11 * T3 - 4.01893720e-15 * T4 + 5.34529410e+04 * invT) * + 0.0243706285185095; // species 46: NCO - species[46] = +2.30517610e-03 - 1.76066306e-06 * T + 4.43672940e-10 * T2 - - 3.63911984e-14 * T3; + result += + y[46] * + (+4.15218450e+00 + 1.15258805e-03 * T - 2.93443843e-07 * T2 + + 3.69727450e-11 * T3 - 1.81955992e-15 * T4 + 1.40041230e+04 * invT) * + 0.0237998905205036; // species 47: N2 - species[47] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; + result += + y[47] * + (+1.92664000e+00 + 7.43988400e-04 * T - 1.89492000e-07 * T2 + + 2.52425950e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; // species 49: C3H7 - species[49] = +1.60442030e-02 - 1.05666440e-05 * T + 2.28895770e-09 * T2 - - 1.57569136e-13 * T3; + result += + y[49] * + (+6.70269870e+00 + 8.02210150e-03 * T - 1.76110733e-06 * T2 + + 1.90746475e-10 * T3 - 7.87845680e-15 * T4 + 8.29843360e+03 * invT) * + 0.0232077792476038; // species 50: C3H8 - species[50] = +1.88722390e-02 - 1.25436982e-05 * T + 2.74426947e-09 * T2 - - 1.91352276e-13 * T3; + result += + y[50] * + (+6.53413680e+00 + 9.43611950e-03 * T - 2.09061637e-06 * T2 + + 2.28689123e-10 * T3 - 9.56761380e-15 * T4 - 1.64675160e+04 * invT) * + 0.0226772796335352; // species 51: CH2CHO - species[51] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - - 8.70406800e-14 * T3; + result += + y[51] * + (+4.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + + 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * + 0.0232315019165989; // species 52: CH3CHO - species[52] = +1.17230590e-02 - 8.45262740e-06 * T + 2.05117353e-09 * T2 - - 1.63939452e-13 * T3; + result += + y[52] * + (+4.40411080e+00 + 5.86152950e-03 * T - 1.40877123e-06 * T2 + + 1.70931128e-10 * T3 - 8.19697260e-15 * T4 - 2.25931220e+04 * invT) * + 0.0226999296302181; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 43: HCNO + result += + y[43] * + (+1.64727989e+00 + 6.37526710e-03 * T - 3.49314120e-06 * T2 + + 1.10358209e-09 * T3 - 1.51504293e-13 * T4 + 1.92990252e+04 * invT) * + 0.0232423009877978; + } else { + // species 43: HCNO + result += + y[43] * + (+5.59860456e+00 + 1.51389313e-03 * T - 3.59014487e-07 * T2 + + 4.29166320e-11 * T3 - 2.02878782e-15 * T4 + 1.79661339e+04 * invT) * + 0.0232423009877978; + } + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 44: HOCN + result += + y[44] * + (+2.78604952e+00 + 3.44333961e-03 * T - 1.07162621e-06 * T2 + + 1.29298942e-10 * T3 + 2.38721576e-15 * T4 - 2.82698400e+03 * invT) * + 0.0232423009877978; + } else { + // species 44: HOCN + result += + y[44] * + (+4.89784885e+00 + 1.58394696e-03 * T - 3.72670213e-07 * T2 + + 4.43107860e-11 * T3 - 2.08678354e-15 * T4 - 3.70653331e+03 * invT) * + 0.0232423009877978; + } + + // species with midpoint at T=1478 kelvin + if (T < 1478) { + // species 45: HNCO + result += + y[45] * + (+2.63096317e+00 + 3.65141179e-03 * T - 7.60166677e-07 * T2 - + 1.65317825e-10 * T3 + 7.24471504e-14 * T4 - 1.55873636e+04 * invT) * + 0.0232423009877978; + } else { + // species 45: HNCO + result += + y[45] * + (+5.22395134e+00 + 1.58932002e-03 * T - 3.64595850e-07 * T2 + + 4.26837908e-11 * T3 - 1.99004391e-15 * T4 - 1.66599344e+04 * invT) * + 0.0232423009877978; + } + + // species with no change at a midpoint T + // species 48: AR + result += + y[48] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * + 0.0250312891113892; + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[53]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 53; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[53]; // temporary storage + amrex::Real x[53]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 53; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (2.016000 * YOW); + x[1] = y[1] / (1.008000 * YOW); + x[2] = y[2] / (15.999000 * YOW); + x[3] = y[3] / (31.998000 * YOW); + x[4] = y[4] / (17.007000 * YOW); + x[5] = y[5] / (18.015000 * YOW); + x[6] = y[6] / (33.006000 * YOW); + x[7] = y[7] / (34.014000 * YOW); + x[8] = y[8] / (12.011000 * YOW); + x[9] = y[9] / (13.019000 * YOW); + x[10] = y[10] / (14.027000 * YOW); + x[11] = y[11] / (14.027000 * YOW); + x[12] = y[12] / (15.035000 * YOW); + x[13] = y[13] / (16.043000 * YOW); + x[14] = y[14] / (28.010000 * YOW); + x[15] = y[15] / (44.009000 * YOW); + x[16] = y[16] / (29.018000 * YOW); + x[17] = y[17] / (30.026000 * YOW); + x[18] = y[18] / (31.034000 * YOW); + x[19] = y[19] / (31.034000 * YOW); + x[20] = y[20] / (32.042000 * YOW); + x[21] = y[21] / (25.030000 * YOW); + x[22] = y[22] / (26.038000 * YOW); + x[23] = y[23] / (27.046000 * YOW); + x[24] = y[24] / (28.054000 * YOW); + x[25] = y[25] / (29.062000 * YOW); + x[26] = y[26] / (30.070000 * YOW); + x[27] = y[27] / (41.029000 * YOW); + x[28] = y[28] / (42.037000 * YOW); + x[29] = y[29] / (42.037000 * YOW); + x[30] = y[30] / (14.007000 * YOW); + x[31] = y[31] / (15.015000 * YOW); + x[32] = y[32] / (16.023000 * YOW); + x[33] = y[33] / (17.031000 * YOW); + x[34] = y[34] / (29.022000 * YOW); + x[35] = y[35] / (30.006000 * YOW); + x[36] = y[36] / (46.005000 * YOW); + x[37] = y[37] / (44.013000 * YOW); + x[38] = y[38] / (31.014000 * YOW); + x[39] = y[39] / (26.018000 * YOW); + x[40] = y[40] / (27.026000 * YOW); + x[41] = y[41] / (28.034000 * YOW); + x[42] = y[42] / (41.033000 * YOW); + x[43] = y[43] / (43.025000 * YOW); + x[44] = y[44] / (43.025000 * YOW); + x[45] = y[45] / (43.025000 * YOW); + x[46] = y[46] / (42.017000 * YOW); + x[47] = y[47] / (28.014000 * YOW); + x[48] = y[48] / (39.950000 * YOW); + x[49] = y[49] / (43.089000 * YOW); + x[50] = y[50] / (44.097000 * YOW); + x[51] = y[51] / (43.045000 * YOW); + x[52] = y[52] / (44.053000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 53; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); + if (h < hmin) { + // Linear Extrapolation below tmin + CKCPBS(tmin, y, cp); + t = tmin - (hmin - h) / cp; + ierr = 1; + return; + } + if (h > hmax) { + // Linear Extrapolation above tmax + CKCPBS(tmax, y, cp); + t = tmax - (hmax - h) / cp; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + } + for (int i = 0; i < maxiter; ++i) { + CKHBMS(t1, y, h1); + CKCPBS(t1, y, cp); + dt = (h - h1) / cp; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// Compute P = rhoRT/W(x) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPX( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& P) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 2.016000; // H2 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 12.011000; // C + XW += x[9] * 13.019000; // CH + XW += x[10] * 14.027000; // CH2 + XW += x[11] * 14.027000; // CH2(S) + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 16.043000; // CH4 + XW += x[14] * 28.010000; // CO + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH2OH + XW += x[19] * 31.034000; // CH3O + XW += x[20] * 32.042000; // CH3OH + XW += x[21] * 25.030000; // C2H + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 27.046000; // C2H3 + XW += x[24] * 28.054000; // C2H4 + XW += x[25] * 29.062000; // C2H5 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 42.037000; // CH2CO + XW += x[29] * 42.037000; // HCCOH + XW += x[30] * 14.007000; // N + XW += x[31] * 15.015000; // NH + XW += x[32] * 16.023000; // NH2 + XW += x[33] * 17.031000; // NH3 + XW += x[34] * 29.022000; // NNH + XW += x[35] * 30.006000; // NO + XW += x[36] * 46.005000; // NO2 + XW += x[37] * 44.013000; // N2O + XW += x[38] * 31.014000; // HNO + XW += x[39] * 26.018000; // CN + XW += x[40] * 27.026000; // HCN + XW += x[41] * 28.034000; // H2CN + XW += x[42] * 41.033000; // HCNN + XW += x[43] * 43.025000; // HCNO + XW += x[44] * 43.025000; // HOCN + XW += x[45] * 43.025000; // HNCO + XW += x[46] * 42.017000; // NCO + XW += x[47] * 28.014000; // N2 + XW += x[48] * 39.950000; // AR + XW += x[49] * 43.089000; // C3H7 + XW += x[50] * 44.097000; // C3H8 + XW += x[51] * 43.045000; // CH2CHO + XW += x[52] * 44.053000; // CH3CHO + P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(y) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPY( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& P) +{ + amrex::Real YOW = 0; // for computing mean MW + + for (int i = 0; i < 53; i++) { + YOW += y[i] * imw(i); + } + P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(c) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPC( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& P) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 2.016000; // H2 + W += c[1] * 1.008000; // H + W += c[2] * 15.999000; // O + W += c[3] * 31.998000; // O2 + W += c[4] * 17.007000; // OH + W += c[5] * 18.015000; // H2O + W += c[6] * 33.006000; // HO2 + W += c[7] * 34.014000; // H2O2 + W += c[8] * 12.011000; // C + W += c[9] * 13.019000; // CH + W += c[10] * 14.027000; // CH2 + W += c[11] * 14.027000; // CH2(S) + W += c[12] * 15.035000; // CH3 + W += c[13] * 16.043000; // CH4 + W += c[14] * 28.010000; // CO + W += c[15] * 44.009000; // CO2 + W += c[16] * 29.018000; // HCO + W += c[17] * 30.026000; // CH2O + W += c[18] * 31.034000; // CH2OH + W += c[19] * 31.034000; // CH3O + W += c[20] * 32.042000; // CH3OH + W += c[21] * 25.030000; // C2H + W += c[22] * 26.038000; // C2H2 + W += c[23] * 27.046000; // C2H3 + W += c[24] * 28.054000; // C2H4 + W += c[25] * 29.062000; // C2H5 + W += c[26] * 30.070000; // C2H6 + W += c[27] * 41.029000; // HCCO + W += c[28] * 42.037000; // CH2CO + W += c[29] * 42.037000; // HCCOH + W += c[30] * 14.007000; // N + W += c[31] * 15.015000; // NH + W += c[32] * 16.023000; // NH2 + W += c[33] * 17.031000; // NH3 + W += c[34] * 29.022000; // NNH + W += c[35] * 30.006000; // NO + W += c[36] * 46.005000; // NO2 + W += c[37] * 44.013000; // N2O + W += c[38] * 31.014000; // HNO + W += c[39] * 26.018000; // CN + W += c[40] * 27.026000; // HCN + W += c[41] * 28.034000; // H2CN + W += c[42] * 41.033000; // HCNN + W += c[43] * 43.025000; // HCNO + W += c[44] * 43.025000; // HOCN + W += c[45] * 43.025000; // HNCO + W += c[46] * 42.017000; // NCO + W += c[47] * 28.014000; // N2 + W += c[48] * 39.950000; // AR + W += c[49] * 43.089000; // C3H7 + W += c[50] * 44.097000; // C3H8 + W += c[51] * 43.045000; // CH2CHO + W += c[52] * 44.053000; // CH3CHO + + for (int id = 0; id < 53; ++id) { + sumC += c[id]; + } + P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W +} + +// Compute rho = PW(x)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOX( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& rho) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 2.016000; // H2 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 12.011000; // C + XW += x[9] * 13.019000; // CH + XW += x[10] * 14.027000; // CH2 + XW += x[11] * 14.027000; // CH2(S) + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 16.043000; // CH4 + XW += x[14] * 28.010000; // CO + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH2OH + XW += x[19] * 31.034000; // CH3O + XW += x[20] * 32.042000; // CH3OH + XW += x[21] * 25.030000; // C2H + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 27.046000; // C2H3 + XW += x[24] * 28.054000; // C2H4 + XW += x[25] * 29.062000; // C2H5 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 42.037000; // CH2CO + XW += x[29] * 42.037000; // HCCOH + XW += x[30] * 14.007000; // N + XW += x[31] * 15.015000; // NH + XW += x[32] * 16.023000; // NH2 + XW += x[33] * 17.031000; // NH3 + XW += x[34] * 29.022000; // NNH + XW += x[35] * 30.006000; // NO + XW += x[36] * 46.005000; // NO2 + XW += x[37] * 44.013000; // N2O + XW += x[38] * 31.014000; // HNO + XW += x[39] * 26.018000; // CN + XW += x[40] * 27.026000; // HCN + XW += x[41] * 28.034000; // H2CN + XW += x[42] * 41.033000; // HCNN + XW += x[43] * 43.025000; // HCNO + XW += x[44] * 43.025000; // HOCN + XW += x[45] * 43.025000; // HNCO + XW += x[46] * 42.017000; // NCO + XW += x[47] * 28.014000; // N2 + XW += x[48] * 39.950000; // AR + XW += x[49] * 43.089000; // C3H7 + XW += x[50] * 44.097000; // C3H8 + XW += x[51] * 43.045000; // CH2CHO + XW += x[52] * 44.053000; // CH3CHO + rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) +} + +// Compute rho = P*W(y)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOY( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& rho) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 53; i++) { + YOW += y[i] * imw(i); + } + + rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) +} + +// Compute rho = P*W(c)/(R*T) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOC( + const amrex::Real P, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& rho) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 2.016000; // H2 + W += c[1] * 1.008000; // H + W += c[2] * 15.999000; // O + W += c[3] * 31.998000; // O2 + W += c[4] * 17.007000; // OH + W += c[5] * 18.015000; // H2O + W += c[6] * 33.006000; // HO2 + W += c[7] * 34.014000; // H2O2 + W += c[8] * 12.011000; // C + W += c[9] * 13.019000; // CH + W += c[10] * 14.027000; // CH2 + W += c[11] * 14.027000; // CH2(S) + W += c[12] * 15.035000; // CH3 + W += c[13] * 16.043000; // CH4 + W += c[14] * 28.010000; // CO + W += c[15] * 44.009000; // CO2 + W += c[16] * 29.018000; // HCO + W += c[17] * 30.026000; // CH2O + W += c[18] * 31.034000; // CH2OH + W += c[19] * 31.034000; // CH3O + W += c[20] * 32.042000; // CH3OH + W += c[21] * 25.030000; // C2H + W += c[22] * 26.038000; // C2H2 + W += c[23] * 27.046000; // C2H3 + W += c[24] * 28.054000; // C2H4 + W += c[25] * 29.062000; // C2H5 + W += c[26] * 30.070000; // C2H6 + W += c[27] * 41.029000; // HCCO + W += c[28] * 42.037000; // CH2CO + W += c[29] * 42.037000; // HCCOH + W += c[30] * 14.007000; // N + W += c[31] * 15.015000; // NH + W += c[32] * 16.023000; // NH2 + W += c[33] * 17.031000; // NH3 + W += c[34] * 29.022000; // NNH + W += c[35] * 30.006000; // NO + W += c[36] * 46.005000; // NO2 + W += c[37] * 44.013000; // N2O + W += c[38] * 31.014000; // HNO + W += c[39] * 26.018000; // CN + W += c[40] * 27.026000; // HCN + W += c[41] * 28.034000; // H2CN + W += c[42] * 41.033000; // HCNN + W += c[43] * 43.025000; // HCNO + W += c[44] * 43.025000; // HOCN + W += c[45] * 43.025000; // HNCO + W += c[46] * 42.017000; // NCO + W += c[47] * 28.014000; // N2 + W += c[48] * 39.950000; // AR + W += c[49] * 43.089000; // C3H7 + W += c[50] * 44.097000; // C3H8 + W += c[51] * 43.045000; // CH2CHO + W += c[52] * 44.053000; // CH3CHO + + for (int id = 0; id < 53; ++id) { + sumC += c[id]; + } + rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) +} + +// get molecular weight for all species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWT(amrex::Real wt[]) +{ + get_mw(wt); +} + +// given y[species]: mass fractions +// s mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWY(const amrex::Real y[], amrex::Real& wtm) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 53; i++) { + YOW += y[i] * imw(i); + } + + wtm = 1.0 / YOW; +} + +// given x[species]: mole fractions +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWX(const amrex::Real x[], amrex::Real& wtm) +{ + amrex::Real XW = 0; // see Eq 4 in CK Manual + XW += x[0] * 2.016000; // H2 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 12.011000; // C + XW += x[9] * 13.019000; // CH + XW += x[10] * 14.027000; // CH2 + XW += x[11] * 14.027000; // CH2(S) + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 16.043000; // CH4 + XW += x[14] * 28.010000; // CO + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH2OH + XW += x[19] * 31.034000; // CH3O + XW += x[20] * 32.042000; // CH3OH + XW += x[21] * 25.030000; // C2H + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 27.046000; // C2H3 + XW += x[24] * 28.054000; // C2H4 + XW += x[25] * 29.062000; // C2H5 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 42.037000; // CH2CO + XW += x[29] * 42.037000; // HCCOH + XW += x[30] * 14.007000; // N + XW += x[31] * 15.015000; // NH + XW += x[32] * 16.023000; // NH2 + XW += x[33] * 17.031000; // NH3 + XW += x[34] * 29.022000; // NNH + XW += x[35] * 30.006000; // NO + XW += x[36] * 46.005000; // NO2 + XW += x[37] * 44.013000; // N2O + XW += x[38] * 31.014000; // HNO + XW += x[39] * 26.018000; // CN + XW += x[40] * 27.026000; // HCN + XW += x[41] * 28.034000; // H2CN + XW += x[42] * 41.033000; // HCNN + XW += x[43] * 43.025000; // HCNO + XW += x[44] * 43.025000; // HOCN + XW += x[45] * 43.025000; // HNCO + XW += x[46] * 42.017000; // NCO + XW += x[47] * 28.014000; // N2 + XW += x[48] * 39.950000; // AR + XW += x[49] * 43.089000; // C3H7 + XW += x[50] * 44.097000; // C3H8 + XW += x[51] * 43.045000; // CH2CHO + XW += x[52] * 44.053000; // CH3CHO + wtm = XW; +} + +// given c[species]: molar concentration +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWC(const amrex::Real c[], amrex::Real& wtm) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 2.016000; // H2 + W += c[1] * 1.008000; // H + W += c[2] * 15.999000; // O + W += c[3] * 31.998000; // O2 + W += c[4] * 17.007000; // OH + W += c[5] * 18.015000; // H2O + W += c[6] * 33.006000; // HO2 + W += c[7] * 34.014000; // H2O2 + W += c[8] * 12.011000; // C + W += c[9] * 13.019000; // CH + W += c[10] * 14.027000; // CH2 + W += c[11] * 14.027000; // CH2(S) + W += c[12] * 15.035000; // CH3 + W += c[13] * 16.043000; // CH4 + W += c[14] * 28.010000; // CO + W += c[15] * 44.009000; // CO2 + W += c[16] * 29.018000; // HCO + W += c[17] * 30.026000; // CH2O + W += c[18] * 31.034000; // CH2OH + W += c[19] * 31.034000; // CH3O + W += c[20] * 32.042000; // CH3OH + W += c[21] * 25.030000; // C2H + W += c[22] * 26.038000; // C2H2 + W += c[23] * 27.046000; // C2H3 + W += c[24] * 28.054000; // C2H4 + W += c[25] * 29.062000; // C2H5 + W += c[26] * 30.070000; // C2H6 + W += c[27] * 41.029000; // HCCO + W += c[28] * 42.037000; // CH2CO + W += c[29] * 42.037000; // HCCOH + W += c[30] * 14.007000; // N + W += c[31] * 15.015000; // NH + W += c[32] * 16.023000; // NH2 + W += c[33] * 17.031000; // NH3 + W += c[34] * 29.022000; // NNH + W += c[35] * 30.006000; // NO + W += c[36] * 46.005000; // NO2 + W += c[37] * 44.013000; // N2O + W += c[38] * 31.014000; // HNO + W += c[39] * 26.018000; // CN + W += c[40] * 27.026000; // HCN + W += c[41] * 28.034000; // H2CN + W += c[42] * 41.033000; // HCNN + W += c[43] * 43.025000; // HCNO + W += c[44] * 43.025000; // HOCN + W += c[45] * 43.025000; // HNCO + W += c[46] * 42.017000; // NCO + W += c[47] * 28.014000; // N2 + W += c[48] * 39.950000; // AR + W += c[49] * 43.089000; // C3H7 + W += c[50] * 44.097000; // C3H8 + W += c[51] * 43.045000; // CH2CHO + W += c[52] * 44.053000; // CH3CHO + + for (int id = 0; id < 53; ++id) { + sumC += c[id]; + } + // CK provides no guard against division by zero + wtm = W / sumC; +} + +// get Cp/R as a function of T +// for all species (Eq 19) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPOR(const amrex::Real T, amrex::Real cpor[]) +{ + cp_R(cpor, T); +} + +// get H/RT as a function of T +// for all species (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHORT(const amrex::Real T, amrex::Real hort[]) +{ + speciesEnthalpy(hort, T); +} + +// get S/R as a function of T +// for all species (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSOR(const amrex::Real T, amrex::Real sor[]) +{ + speciesEntropy(sor, T); +} + +// convert y[species] (mass fracs) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTX(const amrex::Real y[], amrex::Real x[]) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 53; i++) { + YOW += y[i] * imw(i); + } + + amrex::Real YOWINV = 1.0 / YOW; + + for (int i = 0; i < 53; i++) { + x[i] = y[i] * imw(i) * YOWINV; + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real c[]) +{ + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 53; i++) { + c[i] = y[i] * imw(i); + } + for (int i = 0; i < 53; i++) { + YOW += c[i]; + } + + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // Now compute conversion + + for (int i = 0; i < 53; i++) { + c[i] = PWORT * y[i] * imw(i); + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCR( + const amrex::Real rho, + amrex::Real /*T*/, + const amrex::Real y[], + amrex::Real c[]) +{ + + for (int i = 0; i < 53; i++) { + c[i] = rho * y[i] * imw(i); + } +} + +// convert x[species] (mole fracs) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTY(const amrex::Real x[], amrex::Real y[]) +{ + amrex::Real XW = 0; // See Eq 4, 9 in CK Manual + // Compute mean molecular wt first + XW += x[0] * 2.016000; // H2 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 12.011000; // C + XW += x[9] * 13.019000; // CH + XW += x[10] * 14.027000; // CH2 + XW += x[11] * 14.027000; // CH2(S) + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 16.043000; // CH4 + XW += x[14] * 28.010000; // CO + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH2OH + XW += x[19] * 31.034000; // CH3O + XW += x[20] * 32.042000; // CH3OH + XW += x[21] * 25.030000; // C2H + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 27.046000; // C2H3 + XW += x[24] * 28.054000; // C2H4 + XW += x[25] * 29.062000; // C2H5 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 42.037000; // CH2CO + XW += x[29] * 42.037000; // HCCOH + XW += x[30] * 14.007000; // N + XW += x[31] * 15.015000; // NH + XW += x[32] * 16.023000; // NH2 + XW += x[33] * 17.031000; // NH3 + XW += x[34] * 29.022000; // NNH + XW += x[35] * 30.006000; // NO + XW += x[36] * 46.005000; // NO2 + XW += x[37] * 44.013000; // N2O + XW += x[38] * 31.014000; // HNO + XW += x[39] * 26.018000; // CN + XW += x[40] * 27.026000; // HCN + XW += x[41] * 28.034000; // H2CN + XW += x[42] * 41.033000; // HCNN + XW += x[43] * 43.025000; // HCNO + XW += x[44] * 43.025000; // HOCN + XW += x[45] * 43.025000; // HNCO + XW += x[46] * 42.017000; // NCO + XW += x[47] * 28.014000; // N2 + XW += x[48] * 39.950000; // AR + XW += x[49] * 43.089000; // C3H7 + XW += x[50] * 44.097000; // C3H8 + XW += x[51] * 43.045000; // CH2CHO + XW += x[52] * 44.053000; // CH3CHO + // Now compute conversion + amrex::Real XWinv = 1.0 / XW; + y[0] = x[0] * 2.016000 * XWinv; + y[1] = x[1] * 1.008000 * XWinv; + y[2] = x[2] * 15.999000 * XWinv; + y[3] = x[3] * 31.998000 * XWinv; + y[4] = x[4] * 17.007000 * XWinv; + y[5] = x[5] * 18.015000 * XWinv; + y[6] = x[6] * 33.006000 * XWinv; + y[7] = x[7] * 34.014000 * XWinv; + y[8] = x[8] * 12.011000 * XWinv; + y[9] = x[9] * 13.019000 * XWinv; + y[10] = x[10] * 14.027000 * XWinv; + y[11] = x[11] * 14.027000 * XWinv; + y[12] = x[12] * 15.035000 * XWinv; + y[13] = x[13] * 16.043000 * XWinv; + y[14] = x[14] * 28.010000 * XWinv; + y[15] = x[15] * 44.009000 * XWinv; + y[16] = x[16] * 29.018000 * XWinv; + y[17] = x[17] * 30.026000 * XWinv; + y[18] = x[18] * 31.034000 * XWinv; + y[19] = x[19] * 31.034000 * XWinv; + y[20] = x[20] * 32.042000 * XWinv; + y[21] = x[21] * 25.030000 * XWinv; + y[22] = x[22] * 26.038000 * XWinv; + y[23] = x[23] * 27.046000 * XWinv; + y[24] = x[24] * 28.054000 * XWinv; + y[25] = x[25] * 29.062000 * XWinv; + y[26] = x[26] * 30.070000 * XWinv; + y[27] = x[27] * 41.029000 * XWinv; + y[28] = x[28] * 42.037000 * XWinv; + y[29] = x[29] * 42.037000 * XWinv; + y[30] = x[30] * 14.007000 * XWinv; + y[31] = x[31] * 15.015000 * XWinv; + y[32] = x[32] * 16.023000 * XWinv; + y[33] = x[33] * 17.031000 * XWinv; + y[34] = x[34] * 29.022000 * XWinv; + y[35] = x[35] * 30.006000 * XWinv; + y[36] = x[36] * 46.005000 * XWinv; + y[37] = x[37] * 44.013000 * XWinv; + y[38] = x[38] * 31.014000 * XWinv; + y[39] = x[39] * 26.018000 * XWinv; + y[40] = x[40] * 27.026000 * XWinv; + y[41] = x[41] * 28.034000 * XWinv; + y[42] = x[42] * 41.033000 * XWinv; + y[43] = x[43] * 43.025000 * XWinv; + y[44] = x[44] * 43.025000 * XWinv; + y[45] = x[45] * 43.025000 * XWinv; + y[46] = x[46] * 42.017000 * XWinv; + y[47] = x[47] * 28.014000 * XWinv; + y[48] = x[48] * 39.950000 * XWinv; + y[49] = x[49] * 43.089000 * XWinv; + y[50] = x[50] * 44.097000 * XWinv; + y[51] = x[51] * 43.045000 * XWinv; + y[52] = x[52] * 44.053000 * XWinv; +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT + + // Compute conversion, see Eq 10 + for (int id = 0; id < 53; ++id) { + c[id] = x[id] * PORT; + } +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCR( + const amrex::Real rho, + const amrex::Real /*T*/, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 2.016000; // H2 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 12.011000; // C + XW += x[9] * 13.019000; // CH + XW += x[10] * 14.027000; // CH2 + XW += x[11] * 14.027000; // CH2(S) + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 16.043000; // CH4 + XW += x[14] * 28.010000; // CO + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH2OH + XW += x[19] * 31.034000; // CH3O + XW += x[20] * 32.042000; // CH3OH + XW += x[21] * 25.030000; // C2H + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 27.046000; // C2H3 + XW += x[24] * 28.054000; // C2H4 + XW += x[25] * 29.062000; // C2H5 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 42.037000; // CH2CO + XW += x[29] * 42.037000; // HCCOH + XW += x[30] * 14.007000; // N + XW += x[31] * 15.015000; // NH + XW += x[32] * 16.023000; // NH2 + XW += x[33] * 17.031000; // NH3 + XW += x[34] * 29.022000; // NNH + XW += x[35] * 30.006000; // NO + XW += x[36] * 46.005000; // NO2 + XW += x[37] * 44.013000; // N2O + XW += x[38] * 31.014000; // HNO + XW += x[39] * 26.018000; // CN + XW += x[40] * 27.026000; // HCN + XW += x[41] * 28.034000; // H2CN + XW += x[42] * 41.033000; // HCNN + XW += x[43] * 43.025000; // HCNO + XW += x[44] * 43.025000; // HOCN + XW += x[45] * 43.025000; // HNCO + XW += x[46] * 42.017000; // NCO + XW += x[47] * 28.014000; // N2 + XW += x[48] * 39.950000; // AR + XW += x[49] * 43.089000; // C3H7 + XW += x[50] * 44.097000; // C3H8 + XW += x[51] * 43.045000; // CH2CHO + XW += x[52] * 44.053000; // CH3CHO + ROW = rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 53; ++id) { + c[id] = x[id] * ROW; + } +} + +// convert c[species] (molar conc) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTX(const amrex::Real c[], amrex::Real x[]) +{ + amrex::Real sumC = 0; + + // compute sum of c + for (int id = 0; id < 53; ++id) { + sumC += c[id]; + } + + // See Eq 13 + amrex::Real sumCinv = 1.0 / sumC; + for (int id = 0; id < 53; ++id) { + x[id] = c[id] * sumCinv; + } +} + +// convert c[species] (molar conc) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTY(const amrex::Real c[], amrex::Real y[]) +{ + amrex::Real CW = 0; // See Eq 12 in CK Manual + // compute denominator in eq 12 first + CW += c[0] * 2.016000; // H2 + CW += c[1] * 1.008000; // H + CW += c[2] * 15.999000; // O + CW += c[3] * 31.998000; // O2 + CW += c[4] * 17.007000; // OH + CW += c[5] * 18.015000; // H2O + CW += c[6] * 33.006000; // HO2 + CW += c[7] * 34.014000; // H2O2 + CW += c[8] * 12.011000; // C + CW += c[9] * 13.019000; // CH + CW += c[10] * 14.027000; // CH2 + CW += c[11] * 14.027000; // CH2(S) + CW += c[12] * 15.035000; // CH3 + CW += c[13] * 16.043000; // CH4 + CW += c[14] * 28.010000; // CO + CW += c[15] * 44.009000; // CO2 + CW += c[16] * 29.018000; // HCO + CW += c[17] * 30.026000; // CH2O + CW += c[18] * 31.034000; // CH2OH + CW += c[19] * 31.034000; // CH3O + CW += c[20] * 32.042000; // CH3OH + CW += c[21] * 25.030000; // C2H + CW += c[22] * 26.038000; // C2H2 + CW += c[23] * 27.046000; // C2H3 + CW += c[24] * 28.054000; // C2H4 + CW += c[25] * 29.062000; // C2H5 + CW += c[26] * 30.070000; // C2H6 + CW += c[27] * 41.029000; // HCCO + CW += c[28] * 42.037000; // CH2CO + CW += c[29] * 42.037000; // HCCOH + CW += c[30] * 14.007000; // N + CW += c[31] * 15.015000; // NH + CW += c[32] * 16.023000; // NH2 + CW += c[33] * 17.031000; // NH3 + CW += c[34] * 29.022000; // NNH + CW += c[35] * 30.006000; // NO + CW += c[36] * 46.005000; // NO2 + CW += c[37] * 44.013000; // N2O + CW += c[38] * 31.014000; // HNO + CW += c[39] * 26.018000; // CN + CW += c[40] * 27.026000; // HCN + CW += c[41] * 28.034000; // H2CN + CW += c[42] * 41.033000; // HCNN + CW += c[43] * 43.025000; // HCNO + CW += c[44] * 43.025000; // HOCN + CW += c[45] * 43.025000; // HNCO + CW += c[46] * 42.017000; // NCO + CW += c[47] * 28.014000; // N2 + CW += c[48] * 39.950000; // AR + CW += c[49] * 43.089000; // C3H7 + CW += c[50] * 44.097000; // C3H8 + CW += c[51] * 43.045000; // CH2CHO + CW += c[52] * 44.053000; // CH3CHO + // Now compute conversion + amrex::Real CWinv = 1.0 / CW; + y[0] = c[0] * 2.016000 * CWinv; + y[1] = c[1] * 1.008000 * CWinv; + y[2] = c[2] * 15.999000 * CWinv; + y[3] = c[3] * 31.998000 * CWinv; + y[4] = c[4] * 17.007000 * CWinv; + y[5] = c[5] * 18.015000 * CWinv; + y[6] = c[6] * 33.006000 * CWinv; + y[7] = c[7] * 34.014000 * CWinv; + y[8] = c[8] * 12.011000 * CWinv; + y[9] = c[9] * 13.019000 * CWinv; + y[10] = c[10] * 14.027000 * CWinv; + y[11] = c[11] * 14.027000 * CWinv; + y[12] = c[12] * 15.035000 * CWinv; + y[13] = c[13] * 16.043000 * CWinv; + y[14] = c[14] * 28.010000 * CWinv; + y[15] = c[15] * 44.009000 * CWinv; + y[16] = c[16] * 29.018000 * CWinv; + y[17] = c[17] * 30.026000 * CWinv; + y[18] = c[18] * 31.034000 * CWinv; + y[19] = c[19] * 31.034000 * CWinv; + y[20] = c[20] * 32.042000 * CWinv; + y[21] = c[21] * 25.030000 * CWinv; + y[22] = c[22] * 26.038000 * CWinv; + y[23] = c[23] * 27.046000 * CWinv; + y[24] = c[24] * 28.054000 * CWinv; + y[25] = c[25] * 29.062000 * CWinv; + y[26] = c[26] * 30.070000 * CWinv; + y[27] = c[27] * 41.029000 * CWinv; + y[28] = c[28] * 42.037000 * CWinv; + y[29] = c[29] * 42.037000 * CWinv; + y[30] = c[30] * 14.007000 * CWinv; + y[31] = c[31] * 15.015000 * CWinv; + y[32] = c[32] * 16.023000 * CWinv; + y[33] = c[33] * 17.031000 * CWinv; + y[34] = c[34] * 29.022000 * CWinv; + y[35] = c[35] * 30.006000 * CWinv; + y[36] = c[36] * 46.005000 * CWinv; + y[37] = c[37] * 44.013000 * CWinv; + y[38] = c[38] * 31.014000 * CWinv; + y[39] = c[39] * 26.018000 * CWinv; + y[40] = c[40] * 27.026000 * CWinv; + y[41] = c[41] * 28.034000 * CWinv; + y[42] = c[42] * 41.033000 * CWinv; + y[43] = c[43] * 43.025000 * CWinv; + y[44] = c[44] * 43.025000 * CWinv; + y[45] = c[45] * 43.025000 * CWinv; + y[46] = c[46] * 42.017000 * CWinv; + y[47] = c[47] * 28.014000 * CWinv; + y[48] = c[48] * 39.950000 * CWinv; + y[49] = c[49] * 43.089000 * CWinv; + y[50] = c[50] * 44.097000 * CWinv; + y[51] = c[51] * 43.045000 * CWinv; + y[52] = c[52] * 44.053000 * CWinv; +} + +// get specific heat at constant volume as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVML(const amrex::Real T, amrex::Real cvml[]) +{ + cv_R(cvml, T); + + // convert to chemkin units + for (int id = 0; id < 53; ++id) { + cvml[id] *= 8.31446261815324e+07; + } +} + +// get specific heat at constant pressure as a +// function of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPML(const amrex::Real T, amrex::Real cpml[]) +{ + cp_R(cpml, T); + + // convert to chemkin units + for (int id = 0; id < 53; ++id) { + cpml[id] *= 8.31446261815324e+07; + } +} + +// get internal energy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUML(const amrex::Real T, amrex::Real uml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); + + // convert to chemkin units + for (int id = 0; id < 53; ++id) { + uml[id] *= RT; + } +} + +// get enthalpy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHML(const amrex::Real T, amrex::Real hml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesEnthalpy(hml, T); + + // convert to chemkin units + for (int id = 0; id < 53; ++id) { + hml[id] *= RT; + } +} + +// Returns the standard-state entropies in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSML(const amrex::Real T, amrex::Real sml[]) +{ + speciesEntropy(sml, T); + + // convert to chemkin units + for (int id = 0; id < 53; ++id) { + sml[id] *= 8.31446261815324e+07; + } +} + +// Returns the specific heats at constant volume +// in mass units (Eq. 29) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVMS(const amrex::Real T, amrex::Real cvms[]) +{ + cv_R(cvms, T); + // multiply by R/molecularweight + cvms[0] *= 4.124237409798234e+07; // H2 + cvms[1] *= 8.248474819596468e+07; // H + cvms[2] *= 5.196863940342046e+06; // O + cvms[3] *= 2.598431970171023e+06; // O2 + cvms[4] *= 4.888847308845322e+06; // OH + cvms[5] *= 4.615299815794193e+06; // H2O + cvms[6] *= 2.519076112874398e+06; // HO2 + cvms[7] *= 2.444423654422661e+06; // H2O2 + cvms[8] *= 6.922373339566431e+06; // C + cvms[9] *= 6.386406496776436e+06; // CH + cvms[10] *= 5.927470320206203e+06; // CH2 + cvms[11] *= 5.927470320206203e+06; // CH2(S) + cvms[12] *= 5.530071578419182e+06; // CH3 + cvms[13] *= 5.182610869633635e+06; // CH4 + cvms[14] *= 2.968390795484913e+06; // CO + cvms[15] *= 1.889264154639560e+06; // CO2 + cvms[16] *= 2.865277627042952e+06; // HCO + cvms[17] *= 2.769087663409458e+06; // CH2O + cvms[18] *= 2.679146297013998e+06; // CH2OH + cvms[19] *= 2.679146297013998e+06; // CH3O + cvms[20] *= 2.594863809423020e+06; // CH3OH + cvms[21] *= 3.321798888594982e+06; // C2H + cvms[22] *= 3.193203248388218e+06; // C2H2 + cvms[23] *= 3.074193085170909e+06; // C2H3 + cvms[24] *= 2.963735160103101e+06; // C2H4 + cvms[25] *= 2.860939583701480e+06; // C2H5 + cvms[26] *= 2.765035789209591e+06; // C2H6 + cvms[27] *= 2.026484344769124e+06; // HCCO + cvms[28] *= 1.977891528451897e+06; // CH2CO + cvms[29] *= 1.977891528451897e+06; // HCCOH + cvms[30] *= 5.935933903157878e+06; // N + cvms[31] *= 5.537437641127699e+06; // NH + cvms[32] *= 5.189079834084279e+06; // NH2 + cvms[33] *= 4.881957969674852e+06; // NH3 + cvms[34] *= 2.864882715923520e+06; // NNH + cvms[35] *= 2.770933352713870e+06; // NO + cvms[36] *= 1.807295428356318e+06; // NO2 + cvms[37] *= 1.889092454082485e+06; // N2O + cvms[38] *= 2.680873998243773e+06; // HNO + cvms[39] *= 3.195657859233315e+06; // CN + cvms[40] *= 3.076468074503530e+06; // HCN + cvms[41] *= 2.965849546319912e+06; // H2CN + cvms[42] *= 2.026286797980464e+06; // HCNN + cvms[43] *= 1.932472427229109e+06; // HCNO + cvms[44] *= 1.932472427229109e+06; // HOCN + cvms[45] *= 1.932472427229109e+06; // HNCO + cvms[46] *= 1.978833000488669e+06; // NCO + cvms[47] *= 2.967966951578939e+06; // N2 + cvms[48] *= 2.081217176008320e+06; // AR + cvms[49] *= 1.929602130045543e+06; // C3H7 + cvms[50] *= 1.885493937944359e+06; // C3H8 + cvms[51] *= 1.931574542491170e+06; // CH2CHO + cvms[52] *= 1.887377163451579e+06; // CH3CHO +} + +// Returns the specific heats at constant pressure +// in mass units (Eq. 26) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPMS(const amrex::Real T, amrex::Real cpms[]) +{ + cp_R(cpms, T); + // multiply by R/molecularweight + cpms[0] *= 4.124237409798234e+07; // H2 + cpms[1] *= 8.248474819596468e+07; // H + cpms[2] *= 5.196863940342046e+06; // O + cpms[3] *= 2.598431970171023e+06; // O2 + cpms[4] *= 4.888847308845322e+06; // OH + cpms[5] *= 4.615299815794193e+06; // H2O + cpms[6] *= 2.519076112874398e+06; // HO2 + cpms[7] *= 2.444423654422661e+06; // H2O2 + cpms[8] *= 6.922373339566431e+06; // C + cpms[9] *= 6.386406496776436e+06; // CH + cpms[10] *= 5.927470320206203e+06; // CH2 + cpms[11] *= 5.927470320206203e+06; // CH2(S) + cpms[12] *= 5.530071578419182e+06; // CH3 + cpms[13] *= 5.182610869633635e+06; // CH4 + cpms[14] *= 2.968390795484913e+06; // CO + cpms[15] *= 1.889264154639560e+06; // CO2 + cpms[16] *= 2.865277627042952e+06; // HCO + cpms[17] *= 2.769087663409458e+06; // CH2O + cpms[18] *= 2.679146297013998e+06; // CH2OH + cpms[19] *= 2.679146297013998e+06; // CH3O + cpms[20] *= 2.594863809423020e+06; // CH3OH + cpms[21] *= 3.321798888594982e+06; // C2H + cpms[22] *= 3.193203248388218e+06; // C2H2 + cpms[23] *= 3.074193085170909e+06; // C2H3 + cpms[24] *= 2.963735160103101e+06; // C2H4 + cpms[25] *= 2.860939583701480e+06; // C2H5 + cpms[26] *= 2.765035789209591e+06; // C2H6 + cpms[27] *= 2.026484344769124e+06; // HCCO + cpms[28] *= 1.977891528451897e+06; // CH2CO + cpms[29] *= 1.977891528451897e+06; // HCCOH + cpms[30] *= 5.935933903157878e+06; // N + cpms[31] *= 5.537437641127699e+06; // NH + cpms[32] *= 5.189079834084279e+06; // NH2 + cpms[33] *= 4.881957969674852e+06; // NH3 + cpms[34] *= 2.864882715923520e+06; // NNH + cpms[35] *= 2.770933352713870e+06; // NO + cpms[36] *= 1.807295428356318e+06; // NO2 + cpms[37] *= 1.889092454082485e+06; // N2O + cpms[38] *= 2.680873998243773e+06; // HNO + cpms[39] *= 3.195657859233315e+06; // CN + cpms[40] *= 3.076468074503530e+06; // HCN + cpms[41] *= 2.965849546319912e+06; // H2CN + cpms[42] *= 2.026286797980464e+06; // HCNN + cpms[43] *= 1.932472427229109e+06; // HCNO + cpms[44] *= 1.932472427229109e+06; // HOCN + cpms[45] *= 1.932472427229109e+06; // HNCO + cpms[46] *= 1.978833000488669e+06; // NCO + cpms[47] *= 2.967966951578939e+06; // N2 + cpms[48] *= 2.081217176008320e+06; // AR + cpms[49] *= 1.929602130045543e+06; // C3H7 + cpms[50] *= 1.885493937944359e+06; // C3H8 + cpms[51] *= 1.931574542491170e+06; // CH2CHO + cpms[52] *= 1.887377163451579e+06; // CH3CHO +} + +// Returns internal energy in mass units (Eq 30.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUMS(const amrex::Real T, amrex::Real ums[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesInternalEnergy(ums, T); + + for (int i = 0; i < 53; i++) { + ums[i] *= RT * imw(i); + } +} + +// Returns enthalpy in mass units (Eq 27.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHMS(const amrex::Real T, amrex::Real hms[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesEnthalpy(hms, T); + + for (int i = 0; i < 53; i++) { + hms[i] *= RT * imw(i); + } +} + +// Returns the entropies in mass units (Eq 28.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSMS(const amrex::Real T, amrex::Real sms[]) +{ + speciesEntropy(sms, T); + // multiply by R/molecularweight + sms[0] *= 4.124237409798234e+07; // H2 + sms[1] *= 8.248474819596468e+07; // H + sms[2] *= 5.196863940342046e+06; // O + sms[3] *= 2.598431970171023e+06; // O2 + sms[4] *= 4.888847308845322e+06; // OH + sms[5] *= 4.615299815794193e+06; // H2O + sms[6] *= 2.519076112874398e+06; // HO2 + sms[7] *= 2.444423654422661e+06; // H2O2 + sms[8] *= 6.922373339566431e+06; // C + sms[9] *= 6.386406496776436e+06; // CH + sms[10] *= 5.927470320206203e+06; // CH2 + sms[11] *= 5.927470320206203e+06; // CH2(S) + sms[12] *= 5.530071578419182e+06; // CH3 + sms[13] *= 5.182610869633635e+06; // CH4 + sms[14] *= 2.968390795484913e+06; // CO + sms[15] *= 1.889264154639560e+06; // CO2 + sms[16] *= 2.865277627042952e+06; // HCO + sms[17] *= 2.769087663409458e+06; // CH2O + sms[18] *= 2.679146297013998e+06; // CH2OH + sms[19] *= 2.679146297013998e+06; // CH3O + sms[20] *= 2.594863809423020e+06; // CH3OH + sms[21] *= 3.321798888594982e+06; // C2H + sms[22] *= 3.193203248388218e+06; // C2H2 + sms[23] *= 3.074193085170909e+06; // C2H3 + sms[24] *= 2.963735160103101e+06; // C2H4 + sms[25] *= 2.860939583701480e+06; // C2H5 + sms[26] *= 2.765035789209591e+06; // C2H6 + sms[27] *= 2.026484344769124e+06; // HCCO + sms[28] *= 1.977891528451897e+06; // CH2CO + sms[29] *= 1.977891528451897e+06; // HCCOH + sms[30] *= 5.935933903157878e+06; // N + sms[31] *= 5.537437641127699e+06; // NH + sms[32] *= 5.189079834084279e+06; // NH2 + sms[33] *= 4.881957969674852e+06; // NH3 + sms[34] *= 2.864882715923520e+06; // NNH + sms[35] *= 2.770933352713870e+06; // NO + sms[36] *= 1.807295428356318e+06; // NO2 + sms[37] *= 1.889092454082485e+06; // N2O + sms[38] *= 2.680873998243773e+06; // HNO + sms[39] *= 3.195657859233315e+06; // CN + sms[40] *= 3.076468074503530e+06; // HCN + sms[41] *= 2.965849546319912e+06; // H2CN + sms[42] *= 2.026286797980464e+06; // HCNN + sms[43] *= 1.932472427229109e+06; // HCNO + sms[44] *= 1.932472427229109e+06; // HOCN + sms[45] *= 1.932472427229109e+06; // HNCO + sms[46] *= 1.978833000488669e+06; // NCO + sms[47] *= 2.967966951578939e+06; // N2 + sms[48] *= 2.081217176008320e+06; // AR + sms[49] *= 1.929602130045543e+06; // C3H7 + sms[50] *= 1.885493937944359e+06; // C3H8 + sms[51] *= 1.931574542491170e+06; // CH2CHO + sms[52] *= 1.887377163451579e+06; // CH3CHO +} + +// GPU version of productionRate: no more use of thermo namespace vectors +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +comp_qfqr( + amrex::Real* qf, + amrex::Real* qr, + const amrex::Real* sc, + const amrex::Real* /*sc_qss*/, + const amrex::Real T, + const amrex::Real invT, + const amrex::Real logT) +{ + + // reaction 49: CH2 + H (+M) <=> CH3 (+M) + qf[0] = sc[1] * sc[10]; + qr[0] = sc[12]; + + // reaction 51: CH3 + H (+M) <=> CH4 (+M) + qf[1] = sc[1] * sc[12]; + qr[1] = sc[13]; + + // reaction 53: H + HCO (+M) <=> CH2O (+M) + qf[2] = sc[1] * sc[16]; + qr[2] = sc[17]; + + // reaction 55: CH2O + H (+M) <=> CH2OH (+M) + qf[3] = sc[1] * sc[17]; + qr[3] = sc[18]; + + // reaction 56: CH2O + H (+M) <=> CH3O (+M) + qf[4] = sc[1] * sc[17]; + qr[4] = sc[19]; + + // reaction 58: CH2OH + H (+M) <=> CH3OH (+M) + qf[5] = sc[1] * sc[18]; + qr[5] = sc[20]; + + // reaction 62: CH3O + H (+M) <=> CH3OH (+M) + qf[6] = sc[1] * sc[19]; + qr[6] = sc[20]; + + // reaction 69: C2H + H (+M) <=> C2H2 (+M) + qf[7] = sc[1] * sc[21]; + qr[7] = sc[22]; + + // reaction 70: C2H2 + H (+M) <=> C2H3 (+M) + qf[8] = sc[1] * sc[22]; + qr[8] = sc[23]; + + // reaction 71: C2H3 + H (+M) <=> C2H4 (+M) + qf[9] = sc[1] * sc[23]; + qr[9] = sc[24]; + + // reaction 73: C2H4 + H (+M) <=> C2H5 (+M) + qf[10] = sc[1] * sc[24]; + qr[10] = sc[25]; + + // reaction 75: C2H5 + H (+M) <=> C2H6 (+M) + qf[11] = sc[1] * sc[25]; + qr[11] = sc[26]; + + // reaction 82: CO + H2 (+M) <=> CH2O (+M) + qf[12] = sc[0] * sc[14]; + qr[12] = sc[17]; + + // reaction 84: 2 OH (+M) <=> H2O2 (+M) + qf[13] = (sc[4] * sc[4]); + qr[13] = sc[7]; + + // reaction 94: CH3 + OH (+M) <=> CH3OH (+M) + qf[14] = sc[4] * sc[12]; + qr[14] = sc[20]; + + // reaction 130: CH + CO (+M) <=> HCCO (+M) + qf[15] = sc[9] * sc[14]; + qr[15] = sc[27]; + + // reaction 139: CH2 + CO (+M) <=> CH2CO (+M) + qf[16] = sc[10] * sc[14]; + qr[16] = sc[28]; + + // reaction 146: CH2(S) + H2O (+M) <=> CH3OH (+M) + qf[17] = sc[5] * sc[11]; + qr[17] = sc[20]; + + // reaction 157: 2 CH3 (+M) <=> C2H6 (+M) + qf[18] = (sc[12] * sc[12]); + qr[18] = sc[26]; + + // reaction 173: C2H4 (+M) <=> C2H2 + H2 (+M) + qf[19] = sc[24]; + qr[19] = sc[0] * sc[22]; + + // reaction 240: CH + N2 (+M) <=> HCNN (+M) + qf[20] = sc[9] * sc[47]; + qr[20] = sc[42]; + + // reaction 288: CH + H2 (+M) <=> CH3 (+M) + qf[21] = sc[0] * sc[9]; + qr[21] = sc[12]; + + // reaction 303: CH2CO + H (+M) <=> CH2CHO (+M) + qf[22] = sc[1] * sc[28]; + qr[22] = sc[51]; + + // reaction 311: C2H5 + CH3 (+M) <=> C3H8 (+M) + qf[23] = sc[12] * sc[25]; + qr[23] = sc[50]; + + // reaction 317: C2H4 + CH3 (+M) <=> C3H7 (+M) + qf[24] = sc[12] * sc[24]; + qr[24] = sc[49]; + + // reaction 319: C3H7 + H (+M) <=> C3H8 (+M) + qf[25] = sc[1] * sc[49]; + qr[25] = sc[50]; + + // reaction 11: CO + O (+M) <=> CO2 (+M) + qf[26] = sc[2] * sc[14]; + qr[26] = sc[15]; + + // reaction 184: N2O (+M) <=> N2 + O (+M) + qf[27] = sc[37]; + qr[27] = sc[2] * sc[47]; + + // reaction 236: H + HCN (+M) <=> H2CN (+M) + qf[28] = sc[1] * sc[40]; + qr[28] = sc[41]; + + // reaction 0: 2 O + M <=> O2 + M + qf[29] = (sc[2] * sc[2]); + qr[29] = sc[3]; + + // reaction 1: H + O + M <=> OH + M + qf[30] = sc[1] * sc[2]; + qr[30] = sc[4]; + + // reaction 32: H + O2 + M <=> HO2 + M + qf[31] = sc[1] * sc[3]; + qr[31] = sc[6]; + + // reaction 33: H + O2 + O2 <=> HO2 + O2 + qf[32] = sc[1] * (sc[3] * sc[3]); + qr[32] = sc[3] * sc[6]; + + // reaction 34: H + O2 + H2O <=> HO2 + H2O + qf[33] = sc[1] * sc[3] * sc[5]; + qr[33] = sc[5] * sc[6]; + + // reaction 35: H + O2 + N2 <=> HO2 + N2 + qf[34] = sc[1] * sc[3] * sc[47]; + qr[34] = sc[6] * sc[47]; + + // reaction 36: H + O2 + AR <=> HO2 + AR + qf[35] = sc[1] * sc[3] * sc[48]; + qr[35] = sc[6] * sc[48]; + + // reaction 38: 2 H + M <=> H2 + M + qf[36] = (sc[1] * sc[1]); + qr[36] = sc[0]; + + // reaction 39: 2 H + H2 <=> H2 + H2 + qf[37] = sc[0] * (sc[1] * sc[1]); + qr[37] = (sc[0] * sc[0]); + + // reaction 40: 2 H + H2O <=> H2 + H2O + qf[38] = (sc[1] * sc[1]) * sc[5]; + qr[38] = sc[0] * sc[5]; + + // reaction 41: 2 H + CO2 <=> H2 + CO2 + qf[39] = (sc[1] * sc[1]) * sc[15]; + qr[39] = sc[0] * sc[15]; + + // reaction 42: H + OH + M <=> H2O + M + qf[40] = sc[1] * sc[4]; + qr[40] = sc[5]; + + // reaction 165: HCO + H2O <=> CO + H + H2O + qf[41] = sc[5] * sc[16]; + qr[41] = sc[1] * sc[5] * sc[14]; + + // reaction 166: HCO + M <=> CO + H + M + qf[42] = sc[16]; + qr[42] = sc[1] * sc[14]; + + // reaction 186: NO + O + M <=> NO2 + M + qf[43] = sc[2] * sc[35]; + qr[43] = sc[36]; + + // reaction 204: NNH + M <=> H + N2 + M + qf[44] = sc[34]; + qr[44] = sc[1] * sc[47]; + + // reaction 211: H + NO + M <=> HNO + M + qf[45] = sc[1] * sc[35]; + qr[45] = sc[38]; + + // reaction 226: NCO + M <=> CO + N + M + qf[46] = sc[46]; + qr[46] = sc[14] * sc[30]; + + // reaction 229: HCN + M <=> CN + H + M + qf[47] = sc[40]; + qr[47] = sc[1] * sc[39]; + + // reaction 268: HNCO + M <=> CO + NH + M + qf[48] = sc[45]; + qr[48] = sc[14] * sc[31]; + + // reaction 302: CH3CHO + CH3 => CH4 + CO + CH3 + qf[49] = sc[12] * sc[52]; + qr[49] = 0.0; + + // reaction 2: H2 + O <=> H + OH + qf[50] = sc[0] * sc[2]; + qr[50] = sc[1] * sc[4]; + + // reaction 3: HO2 + O <=> O2 + OH + qf[51] = sc[2] * sc[6]; + qr[51] = sc[3] * sc[4]; + + // reaction 4: H2O2 + O <=> HO2 + OH + qf[52] = sc[2] * sc[7]; + qr[52] = sc[4] * sc[6]; + + // reaction 5: CH + O <=> CO + H + qf[53] = sc[2] * sc[9]; + qr[53] = sc[1] * sc[14]; + + // reaction 6: CH2 + O <=> H + HCO + qf[54] = sc[2] * sc[10]; + qr[54] = sc[1] * sc[16]; + + // reaction 7: CH2(S) + O <=> CO + H2 + qf[55] = sc[2] * sc[11]; + qr[55] = sc[0] * sc[14]; + + // reaction 8: CH2(S) + O <=> H + HCO + qf[56] = sc[2] * sc[11]; + qr[56] = sc[1] * sc[16]; + + // reaction 9: CH3 + O <=> CH2O + H + qf[57] = sc[2] * sc[12]; + qr[57] = sc[1] * sc[17]; + + // reaction 10: CH4 + O <=> CH3 + OH + qf[58] = sc[2] * sc[13]; + qr[58] = sc[4] * sc[12]; + + // reaction 12: HCO + O <=> CO + OH + qf[59] = sc[2] * sc[16]; + qr[59] = sc[4] * sc[14]; + + // reaction 13: HCO + O <=> CO2 + H + qf[60] = sc[2] * sc[16]; + qr[60] = sc[1] * sc[15]; + + // reaction 14: CH2O + O <=> HCO + OH + qf[61] = sc[2] * sc[17]; + qr[61] = sc[4] * sc[16]; + + // reaction 15: CH2OH + O <=> CH2O + OH + qf[62] = sc[2] * sc[18]; + qr[62] = sc[4] * sc[17]; + + // reaction 16: CH3O + O <=> CH2O + OH + qf[63] = sc[2] * sc[19]; + qr[63] = sc[4] * sc[17]; + + // reaction 17: CH3OH + O <=> CH2OH + OH + qf[64] = sc[2] * sc[20]; + qr[64] = sc[4] * sc[18]; + + // reaction 18: CH3OH + O <=> CH3O + OH + qf[65] = sc[2] * sc[20]; + qr[65] = sc[4] * sc[19]; + + // reaction 19: C2H + O <=> CH + CO + qf[66] = sc[2] * sc[21]; + qr[66] = sc[9] * sc[14]; + + // reaction 20: C2H2 + O <=> H + HCCO + qf[67] = sc[2] * sc[22]; + qr[67] = sc[1] * sc[27]; + + // reaction 21: C2H2 + O <=> C2H + OH + qf[68] = sc[2] * sc[22]; + qr[68] = sc[4] * sc[21]; + + // reaction 22: C2H2 + O <=> CH2 + CO + qf[69] = sc[2] * sc[22]; + qr[69] = sc[10] * sc[14]; + + // reaction 23: C2H3 + O <=> CH2CO + H + qf[70] = sc[2] * sc[23]; + qr[70] = sc[1] * sc[28]; + + // reaction 24: C2H4 + O <=> CH3 + HCO + qf[71] = sc[2] * sc[24]; + qr[71] = sc[12] * sc[16]; + + // reaction 25: C2H5 + O <=> CH2O + CH3 + qf[72] = sc[2] * sc[25]; + qr[72] = sc[12] * sc[17]; + + // reaction 26: C2H6 + O <=> C2H5 + OH + qf[73] = sc[2] * sc[26]; + qr[73] = sc[4] * sc[25]; + + // reaction 27: HCCO + O <=> 2 CO + H + qf[74] = sc[2] * sc[27]; + qr[74] = sc[1] * (sc[14] * sc[14]); + + // reaction 28: CH2CO + O <=> HCCO + OH + qf[75] = sc[2] * sc[28]; + qr[75] = sc[4] * sc[27]; + + // reaction 29: CH2CO + O <=> CH2 + CO2 + qf[76] = sc[2] * sc[28]; + qr[76] = sc[10] * sc[15]; + + // reaction 30: CO + O2 <=> CO2 + O + qf[77] = sc[3] * sc[14]; + qr[77] = sc[2] * sc[15]; + + // reaction 31: CH2O + O2 <=> HCO + HO2 + qf[78] = sc[3] * sc[17]; + qr[78] = sc[6] * sc[16]; + + // reaction 37: H + O2 <=> O + OH + qf[79] = sc[1] * sc[3]; + qr[79] = sc[2] * sc[4]; + + // reaction 43: H + HO2 <=> H2O + O + qf[80] = sc[1] * sc[6]; + qr[80] = sc[2] * sc[5]; + + // reaction 44: H + HO2 <=> H2 + O2 + qf[81] = sc[1] * sc[6]; + qr[81] = sc[0] * sc[3]; + + // reaction 45: H + HO2 <=> 2 OH + qf[82] = sc[1] * sc[6]; + qr[82] = (sc[4] * sc[4]); + + // reaction 46: H + H2O2 <=> H2 + HO2 + qf[83] = sc[1] * sc[7]; + qr[83] = sc[0] * sc[6]; + + // reaction 47: H + H2O2 <=> H2O + OH + qf[84] = sc[1] * sc[7]; + qr[84] = sc[4] * sc[5]; + + // reaction 48: CH + H <=> C + H2 + qf[85] = sc[1] * sc[9]; + qr[85] = sc[0] * sc[8]; + + // reaction 50: CH2(S) + H <=> CH + H2 + qf[86] = sc[1] * sc[11]; + qr[86] = sc[0] * sc[9]; + + // reaction 52: CH4 + H <=> CH3 + H2 + qf[87] = sc[1] * sc[13]; + qr[87] = sc[0] * sc[12]; + + // reaction 54: H + HCO <=> CO + H2 + qf[88] = sc[1] * sc[16]; + qr[88] = sc[0] * sc[14]; + + // reaction 57: CH2O + H <=> H2 + HCO + qf[89] = sc[1] * sc[17]; + qr[89] = sc[0] * sc[16]; + + // reaction 59: CH2OH + H <=> CH2O + H2 + qf[90] = sc[1] * sc[18]; + qr[90] = sc[0] * sc[17]; + + // reaction 60: CH2OH + H <=> CH3 + OH + qf[91] = sc[1] * sc[18]; + qr[91] = sc[4] * sc[12]; + + // reaction 61: CH2OH + H <=> CH2(S) + H2O + qf[92] = sc[1] * sc[18]; + qr[92] = sc[5] * sc[11]; + + // reaction 63: CH3O + H <=> CH2OH + H + qf[93] = sc[1] * sc[19]; + qr[93] = sc[1] * sc[18]; + + // reaction 64: CH3O + H <=> CH2O + H2 + qf[94] = sc[1] * sc[19]; + qr[94] = sc[0] * sc[17]; + + // reaction 65: CH3O + H <=> CH3 + OH + qf[95] = sc[1] * sc[19]; + qr[95] = sc[4] * sc[12]; + + // reaction 66: CH3O + H <=> CH2(S) + H2O + qf[96] = sc[1] * sc[19]; + qr[96] = sc[5] * sc[11]; + + // reaction 67: CH3OH + H <=> CH2OH + H2 + qf[97] = sc[1] * sc[20]; + qr[97] = sc[0] * sc[18]; + + // reaction 68: CH3OH + H <=> CH3O + H2 + qf[98] = sc[1] * sc[20]; + qr[98] = sc[0] * sc[19]; + + // reaction 72: C2H3 + H <=> C2H2 + H2 + qf[99] = sc[1] * sc[23]; + qr[99] = sc[0] * sc[22]; + + // reaction 74: C2H4 + H <=> C2H3 + H2 + qf[100] = sc[1] * sc[24]; + qr[100] = sc[0] * sc[23]; + + // reaction 76: C2H5 + H <=> C2H4 + H2 + qf[101] = sc[1] * sc[25]; + qr[101] = sc[0] * sc[24]; + + // reaction 77: C2H6 + H <=> C2H5 + H2 + qf[102] = sc[1] * sc[26]; + qr[102] = sc[0] * sc[25]; + + // reaction 78: H + HCCO <=> CH2(S) + CO + qf[103] = sc[1] * sc[27]; + qr[103] = sc[11] * sc[14]; + + // reaction 79: CH2CO + H <=> H2 + HCCO + qf[104] = sc[1] * sc[28]; + qr[104] = sc[0] * sc[27]; + + // reaction 80: CH2CO + H <=> CH3 + CO + qf[105] = sc[1] * sc[28]; + qr[105] = sc[12] * sc[14]; + + // reaction 81: H + HCCOH <=> CH2CO + H + qf[106] = sc[1] * sc[29]; + qr[106] = sc[1] * sc[28]; + + // reaction 83: H2 + OH <=> H + H2O + qf[107] = sc[0] * sc[4]; + qr[107] = sc[1] * sc[5]; + + // reaction 85: 2 OH <=> H2O + O + qf[108] = (sc[4] * sc[4]); + qr[108] = sc[2] * sc[5]; + + // reaction 86: HO2 + OH <=> H2O + O2 + qf[109] = sc[4] * sc[6]; + qr[109] = sc[3] * sc[5]; + + // reaction 87: H2O2 + OH <=> H2O + HO2 + qf[110] = sc[4] * sc[7]; + qr[110] = sc[5] * sc[6]; + + // reaction 88: H2O2 + OH <=> H2O + HO2 + qf[111] = sc[4] * sc[7]; + qr[111] = sc[5] * sc[6]; + + // reaction 89: C + OH <=> CO + H + qf[112] = sc[4] * sc[8]; + qr[112] = sc[1] * sc[14]; + + // reaction 90: CH + OH <=> H + HCO + qf[113] = sc[4] * sc[9]; + qr[113] = sc[1] * sc[16]; + + // reaction 91: CH2 + OH <=> CH2O + H + qf[114] = sc[4] * sc[10]; + qr[114] = sc[1] * sc[17]; + + // reaction 92: CH2 + OH <=> CH + H2O + qf[115] = sc[4] * sc[10]; + qr[115] = sc[5] * sc[9]; + + // reaction 93: CH2(S) + OH <=> CH2O + H + qf[116] = sc[4] * sc[11]; + qr[116] = sc[1] * sc[17]; + + // reaction 95: CH3 + OH <=> CH2 + H2O + qf[117] = sc[4] * sc[12]; + qr[117] = sc[5] * sc[10]; + + // reaction 96: CH3 + OH <=> CH2(S) + H2O + qf[118] = sc[4] * sc[12]; + qr[118] = sc[5] * sc[11]; + + // reaction 97: CH4 + OH <=> CH3 + H2O + qf[119] = sc[4] * sc[13]; + qr[119] = sc[5] * sc[12]; + + // reaction 98: CO + OH <=> CO2 + H + qf[120] = sc[4] * sc[14]; + qr[120] = sc[1] * sc[15]; + + // reaction 99: HCO + OH <=> CO + H2O + qf[121] = sc[4] * sc[16]; + qr[121] = sc[5] * sc[14]; + + // reaction 100: CH2O + OH <=> H2O + HCO + qf[122] = sc[4] * sc[17]; + qr[122] = sc[5] * sc[16]; + + // reaction 101: CH2OH + OH <=> CH2O + H2O + qf[123] = sc[4] * sc[18]; + qr[123] = sc[5] * sc[17]; + + // reaction 102: CH3O + OH <=> CH2O + H2O + qf[124] = sc[4] * sc[19]; + qr[124] = sc[5] * sc[17]; + + // reaction 103: CH3OH + OH <=> CH2OH + H2O + qf[125] = sc[4] * sc[20]; + qr[125] = sc[5] * sc[18]; + + // reaction 104: CH3OH + OH <=> CH3O + H2O + qf[126] = sc[4] * sc[20]; + qr[126] = sc[5] * sc[19]; + + // reaction 105: C2H + OH <=> H + HCCO + qf[127] = sc[4] * sc[21]; + qr[127] = sc[1] * sc[27]; + + // reaction 106: C2H2 + OH <=> CH2CO + H + qf[128] = sc[4] * sc[22]; + qr[128] = sc[1] * sc[28]; + + // reaction 107: C2H2 + OH <=> H + HCCOH + qf[129] = sc[4] * sc[22]; + qr[129] = sc[1] * sc[29]; + + // reaction 108: C2H2 + OH <=> C2H + H2O + qf[130] = sc[4] * sc[22]; + qr[130] = sc[5] * sc[21]; + + // reaction 109: C2H2 + OH <=> CH3 + CO + qf[131] = sc[4] * sc[22]; + qr[131] = sc[12] * sc[14]; + + // reaction 110: C2H3 + OH <=> C2H2 + H2O + qf[132] = sc[4] * sc[23]; + qr[132] = sc[5] * sc[22]; + + // reaction 111: C2H4 + OH <=> C2H3 + H2O + qf[133] = sc[4] * sc[24]; + qr[133] = sc[5] * sc[23]; + + // reaction 112: C2H6 + OH <=> C2H5 + H2O + qf[134] = sc[4] * sc[26]; + qr[134] = sc[5] * sc[25]; + + // reaction 113: CH2CO + OH <=> H2O + HCCO + qf[135] = sc[4] * sc[28]; + qr[135] = sc[5] * sc[27]; + + // reaction 114: 2 HO2 <=> H2O2 + O2 + qf[136] = (sc[6] * sc[6]); + qr[136] = sc[3] * sc[7]; + + // reaction 115: 2 HO2 <=> H2O2 + O2 + qf[137] = (sc[6] * sc[6]); + qr[137] = sc[3] * sc[7]; + + // reaction 116: CH2 + HO2 <=> CH2O + OH + qf[138] = sc[6] * sc[10]; + qr[138] = sc[4] * sc[17]; + + // reaction 117: CH3 + HO2 <=> CH4 + O2 + qf[139] = sc[6] * sc[12]; + qr[139] = sc[3] * sc[13]; + + // reaction 118: CH3 + HO2 <=> CH3O + OH + qf[140] = sc[6] * sc[12]; + qr[140] = sc[4] * sc[19]; + + // reaction 119: CO + HO2 <=> CO2 + OH + qf[141] = sc[6] * sc[14]; + qr[141] = sc[4] * sc[15]; + + // reaction 120: CH2O + HO2 <=> H2O2 + HCO + qf[142] = sc[6] * sc[17]; + qr[142] = sc[7] * sc[16]; + + // reaction 121: C + O2 <=> CO + O + qf[143] = sc[3] * sc[8]; + qr[143] = sc[2] * sc[14]; + + // reaction 122: C + CH2 <=> C2H + H + qf[144] = sc[8] * sc[10]; + qr[144] = sc[1] * sc[21]; + + // reaction 123: C + CH3 <=> C2H2 + H + qf[145] = sc[8] * sc[12]; + qr[145] = sc[1] * sc[22]; + + // reaction 124: CH + O2 <=> HCO + O + qf[146] = sc[3] * sc[9]; + qr[146] = sc[2] * sc[16]; + + // reaction 125: CH + H2 <=> CH2 + H + qf[147] = sc[0] * sc[9]; + qr[147] = sc[1] * sc[10]; + + // reaction 126: CH + H2O <=> CH2O + H + qf[148] = sc[5] * sc[9]; + qr[148] = sc[1] * sc[17]; + + // reaction 127: CH + CH2 <=> C2H2 + H + qf[149] = sc[9] * sc[10]; + qr[149] = sc[1] * sc[22]; + + // reaction 128: CH + CH3 <=> C2H3 + H + qf[150] = sc[9] * sc[12]; + qr[150] = sc[1] * sc[23]; + + // reaction 129: CH + CH4 <=> C2H4 + H + qf[151] = sc[9] * sc[13]; + qr[151] = sc[1] * sc[24]; + + // reaction 131: CH + CO2 <=> CO + HCO + qf[152] = sc[9] * sc[15]; + qr[152] = sc[14] * sc[16]; + + // reaction 132: CH + CH2O <=> CH2CO + H + qf[153] = sc[9] * sc[17]; + qr[153] = sc[1] * sc[28]; + + // reaction 133: CH + HCCO <=> C2H2 + CO + qf[154] = sc[9] * sc[27]; + qr[154] = sc[14] * sc[22]; + + // reaction 134: CH2 + O2 => CO + H + OH + qf[155] = sc[3] * sc[10]; + qr[155] = 0.0; + + // reaction 135: CH2 + H2 <=> CH3 + H + qf[156] = sc[0] * sc[10]; + qr[156] = sc[1] * sc[12]; + + // reaction 136: 2 CH2 <=> C2H2 + H2 + qf[157] = (sc[10] * sc[10]); + qr[157] = sc[0] * sc[22]; + + // reaction 137: CH2 + CH3 <=> C2H4 + H + qf[158] = sc[10] * sc[12]; + qr[158] = sc[1] * sc[24]; + + // reaction 138: CH2 + CH4 <=> 2 CH3 + qf[159] = sc[10] * sc[13]; + qr[159] = (sc[12] * sc[12]); + + // reaction 140: CH2 + HCCO <=> C2H3 + CO + qf[160] = sc[10] * sc[27]; + qr[160] = sc[14] * sc[23]; + + // reaction 141: CH2(S) + N2 <=> CH2 + N2 + qf[161] = sc[11] * sc[47]; + qr[161] = sc[10] * sc[47]; + + // reaction 142: AR + CH2(S) <=> AR + CH2 + qf[162] = sc[11] * sc[48]; + qr[162] = sc[10] * sc[48]; + + // reaction 143: CH2(S) + O2 <=> CO + H + OH + qf[163] = sc[3] * sc[11]; + qr[163] = sc[1] * sc[4] * sc[14]; + + // reaction 144: CH2(S) + O2 <=> CO + H2O + qf[164] = sc[3] * sc[11]; + qr[164] = sc[5] * sc[14]; + + // reaction 145: CH2(S) + H2 <=> CH3 + H + qf[165] = sc[0] * sc[11]; + qr[165] = sc[1] * sc[12]; + + // reaction 147: CH2(S) + H2O <=> CH2 + H2O + qf[166] = sc[5] * sc[11]; + qr[166] = sc[5] * sc[10]; + + // reaction 148: CH2(S) + CH3 <=> C2H4 + H + qf[167] = sc[11] * sc[12]; + qr[167] = sc[1] * sc[24]; + + // reaction 149: CH2(S) + CH4 <=> 2 CH3 + qf[168] = sc[11] * sc[13]; + qr[168] = (sc[12] * sc[12]); + + // reaction 150: CH2(S) + CO <=> CH2 + CO + qf[169] = sc[11] * sc[14]; + qr[169] = sc[10] * sc[14]; + + // reaction 151: CH2(S) + CO2 <=> CH2 + CO2 + qf[170] = sc[11] * sc[15]; + qr[170] = sc[10] * sc[15]; + + // reaction 152: CH2(S) + CO2 <=> CH2O + CO + qf[171] = sc[11] * sc[15]; + qr[171] = sc[14] * sc[17]; + + // reaction 153: C2H6 + CH2(S) <=> C2H5 + CH3 + qf[172] = sc[11] * sc[26]; + qr[172] = sc[12] * sc[25]; + + // reaction 154: CH3 + O2 <=> CH3O + O + qf[173] = sc[3] * sc[12]; + qr[173] = sc[2] * sc[19]; + + // reaction 155: CH3 + O2 <=> CH2O + OH + qf[174] = sc[3] * sc[12]; + qr[174] = sc[4] * sc[17]; + + // reaction 156: CH3 + H2O2 <=> CH4 + HO2 + qf[175] = sc[7] * sc[12]; + qr[175] = sc[6] * sc[13]; + + // reaction 158: 2 CH3 <=> C2H5 + H + qf[176] = (sc[12] * sc[12]); + qr[176] = sc[1] * sc[25]; + + // reaction 159: CH3 + HCO <=> CH4 + CO + qf[177] = sc[12] * sc[16]; + qr[177] = sc[13] * sc[14]; + + // reaction 160: CH2O + CH3 <=> CH4 + HCO + qf[178] = sc[12] * sc[17]; + qr[178] = sc[13] * sc[16]; + + // reaction 161: CH3 + CH3OH <=> CH2OH + CH4 + qf[179] = sc[12] * sc[20]; + qr[179] = sc[13] * sc[18]; + + // reaction 162: CH3 + CH3OH <=> CH3O + CH4 + qf[180] = sc[12] * sc[20]; + qr[180] = sc[13] * sc[19]; + + // reaction 163: C2H4 + CH3 <=> C2H3 + CH4 + qf[181] = sc[12] * sc[24]; + qr[181] = sc[13] * sc[23]; + + // reaction 164: C2H6 + CH3 <=> C2H5 + CH4 + qf[182] = sc[12] * sc[26]; + qr[182] = sc[13] * sc[25]; + + // reaction 167: HCO + O2 <=> CO + HO2 + qf[183] = sc[3] * sc[16]; + qr[183] = sc[6] * sc[14]; + + // reaction 168: CH2OH + O2 <=> CH2O + HO2 + qf[184] = sc[3] * sc[18]; + qr[184] = sc[6] * sc[17]; + + // reaction 169: CH3O + O2 <=> CH2O + HO2 + qf[185] = sc[3] * sc[19]; + qr[185] = sc[6] * sc[17]; + + // reaction 170: C2H + O2 <=> CO + HCO + qf[186] = sc[3] * sc[21]; + qr[186] = sc[14] * sc[16]; + + // reaction 171: C2H + H2 <=> C2H2 + H + qf[187] = sc[0] * sc[21]; + qr[187] = sc[1] * sc[22]; + + // reaction 172: C2H3 + O2 <=> CH2O + HCO + qf[188] = sc[3] * sc[23]; + qr[188] = sc[16] * sc[17]; + + // reaction 174: C2H5 + O2 <=> C2H4 + HO2 + qf[189] = sc[3] * sc[25]; + qr[189] = sc[6] * sc[24]; + + // reaction 175: HCCO + O2 <=> 2 CO + OH + qf[190] = sc[3] * sc[27]; + qr[190] = sc[4] * (sc[14] * sc[14]); + + // reaction 176: 2 HCCO <=> C2H2 + 2 CO + qf[191] = (sc[27] * sc[27]); + qr[191] = (sc[14] * sc[14]) * sc[22]; + + // reaction 177: N + NO <=> N2 + O + qf[192] = sc[30] * sc[35]; + qr[192] = sc[2] * sc[47]; + + // reaction 178: N + O2 <=> NO + O + qf[193] = sc[3] * sc[30]; + qr[193] = sc[2] * sc[35]; + + // reaction 179: N + OH <=> H + NO + qf[194] = sc[4] * sc[30]; + qr[194] = sc[1] * sc[35]; + + // reaction 180: N2O + O <=> N2 + O2 + qf[195] = sc[2] * sc[37]; + qr[195] = sc[3] * sc[47]; + + // reaction 181: N2O + O <=> 2 NO + qf[196] = sc[2] * sc[37]; + qr[196] = (sc[35] * sc[35]); + + // reaction 182: H + N2O <=> N2 + OH + qf[197] = sc[1] * sc[37]; + qr[197] = sc[4] * sc[47]; + + // reaction 183: N2O + OH <=> HO2 + N2 + qf[198] = sc[4] * sc[37]; + qr[198] = sc[6] * sc[47]; + + // reaction 185: HO2 + NO <=> NO2 + OH + qf[199] = sc[6] * sc[35]; + qr[199] = sc[4] * sc[36]; + + // reaction 187: NO2 + O <=> NO + O2 + qf[200] = sc[2] * sc[36]; + qr[200] = sc[3] * sc[35]; + + // reaction 188: H + NO2 <=> NO + OH + qf[201] = sc[1] * sc[36]; + qr[201] = sc[4] * sc[35]; + + // reaction 189: NH + O <=> H + NO + qf[202] = sc[2] * sc[31]; + qr[202] = sc[1] * sc[35]; + + // reaction 190: H + NH <=> H2 + N + qf[203] = sc[1] * sc[31]; + qr[203] = sc[0] * sc[30]; + + // reaction 191: NH + OH <=> H + HNO + qf[204] = sc[4] * sc[31]; + qr[204] = sc[1] * sc[38]; + + // reaction 192: NH + OH <=> H2O + N + qf[205] = sc[4] * sc[31]; + qr[205] = sc[5] * sc[30]; + + // reaction 193: NH + O2 <=> HNO + O + qf[206] = sc[3] * sc[31]; + qr[206] = sc[2] * sc[38]; + + // reaction 194: NH + O2 <=> NO + OH + qf[207] = sc[3] * sc[31]; + qr[207] = sc[4] * sc[35]; + + // reaction 195: N + NH <=> H + N2 + qf[208] = sc[30] * sc[31]; + qr[208] = sc[1] * sc[47]; + + // reaction 196: H2O + NH <=> H2 + HNO + qf[209] = sc[5] * sc[31]; + qr[209] = sc[0] * sc[38]; + + // reaction 197: NH + NO <=> N2 + OH + qf[210] = sc[31] * sc[35]; + qr[210] = sc[4] * sc[47]; + + // reaction 198: NH + NO <=> H + N2O + qf[211] = sc[31] * sc[35]; + qr[211] = sc[1] * sc[37]; + + // reaction 199: NH2 + O <=> NH + OH + qf[212] = sc[2] * sc[32]; + qr[212] = sc[4] * sc[31]; + + // reaction 200: NH2 + O <=> H + HNO + qf[213] = sc[2] * sc[32]; + qr[213] = sc[1] * sc[38]; + + // reaction 201: H + NH2 <=> H2 + NH + qf[214] = sc[1] * sc[32]; + qr[214] = sc[0] * sc[31]; + + // reaction 202: NH2 + OH <=> H2O + NH + qf[215] = sc[4] * sc[32]; + qr[215] = sc[5] * sc[31]; + + // reaction 203: NNH <=> H + N2 + qf[216] = sc[34]; + qr[216] = sc[1] * sc[47]; + + // reaction 205: NNH + O2 <=> HO2 + N2 + qf[217] = sc[3] * sc[34]; + qr[217] = sc[6] * sc[47]; + + // reaction 206: NNH + O <=> N2 + OH + qf[218] = sc[2] * sc[34]; + qr[218] = sc[4] * sc[47]; + + // reaction 207: NNH + O <=> NH + NO + qf[219] = sc[2] * sc[34]; + qr[219] = sc[31] * sc[35]; + + // reaction 208: H + NNH <=> H2 + N2 + qf[220] = sc[1] * sc[34]; + qr[220] = sc[0] * sc[47]; + + // reaction 209: NNH + OH <=> H2O + N2 + qf[221] = sc[4] * sc[34]; + qr[221] = sc[5] * sc[47]; + + // reaction 210: CH3 + NNH <=> CH4 + N2 + qf[222] = sc[12] * sc[34]; + qr[222] = sc[13] * sc[47]; + + // reaction 212: HNO + O <=> NO + OH + qf[223] = sc[2] * sc[38]; + qr[223] = sc[4] * sc[35]; + + // reaction 213: H + HNO <=> H2 + NO + qf[224] = sc[1] * sc[38]; + qr[224] = sc[0] * sc[35]; + + // reaction 214: HNO + OH <=> H2O + NO + qf[225] = sc[4] * sc[38]; + qr[225] = sc[5] * sc[35]; + + // reaction 215: HNO + O2 <=> HO2 + NO + qf[226] = sc[3] * sc[38]; + qr[226] = sc[6] * sc[35]; + + // reaction 216: CN + O <=> CO + N + qf[227] = sc[2] * sc[39]; + qr[227] = sc[14] * sc[30]; + + // reaction 217: CN + OH <=> H + NCO + qf[228] = sc[4] * sc[39]; + qr[228] = sc[1] * sc[46]; + + // reaction 218: CN + H2O <=> HCN + OH + qf[229] = sc[5] * sc[39]; + qr[229] = sc[4] * sc[40]; + + // reaction 219: CN + O2 <=> NCO + O + qf[230] = sc[3] * sc[39]; + qr[230] = sc[2] * sc[46]; + + // reaction 220: CN + H2 <=> H + HCN + qf[231] = sc[0] * sc[39]; + qr[231] = sc[1] * sc[40]; + + // reaction 221: NCO + O <=> CO + NO + qf[232] = sc[2] * sc[46]; + qr[232] = sc[14] * sc[35]; + + // reaction 222: H + NCO <=> CO + NH + qf[233] = sc[1] * sc[46]; + qr[233] = sc[14] * sc[31]; + + // reaction 223: NCO + OH <=> CO + H + NO + qf[234] = sc[4] * sc[46]; + qr[234] = sc[1] * sc[14] * sc[35]; + + // reaction 224: N + NCO <=> CO + N2 + qf[235] = sc[30] * sc[46]; + qr[235] = sc[14] * sc[47]; + + // reaction 225: NCO + O2 <=> CO2 + NO + qf[236] = sc[3] * sc[46]; + qr[236] = sc[15] * sc[35]; + + // reaction 227: NCO + NO <=> CO + N2O + qf[237] = sc[35] * sc[46]; + qr[237] = sc[14] * sc[37]; + + // reaction 228: NCO + NO <=> CO2 + N2 + qf[238] = sc[35] * sc[46]; + qr[238] = sc[15] * sc[47]; + + // reaction 230: HCN + O <=> H + NCO + qf[239] = sc[2] * sc[40]; + qr[239] = sc[1] * sc[46]; + + // reaction 231: HCN + O <=> CO + NH + qf[240] = sc[2] * sc[40]; + qr[240] = sc[14] * sc[31]; + + // reaction 232: HCN + O <=> CN + OH + qf[241] = sc[2] * sc[40]; + qr[241] = sc[4] * sc[39]; + + // reaction 233: HCN + OH <=> H + HOCN + qf[242] = sc[4] * sc[40]; + qr[242] = sc[1] * sc[44]; + + // reaction 234: HCN + OH <=> H + HNCO + qf[243] = sc[4] * sc[40]; + qr[243] = sc[1] * sc[45]; + + // reaction 235: HCN + OH <=> CO + NH2 + qf[244] = sc[4] * sc[40]; + qr[244] = sc[14] * sc[32]; + + // reaction 237: H2CN + N <=> CH2 + N2 + qf[245] = sc[30] * sc[41]; + qr[245] = sc[10] * sc[47]; + + // reaction 238: C + N2 <=> CN + N + qf[246] = sc[8] * sc[47]; + qr[246] = sc[30] * sc[39]; + + // reaction 239: CH + N2 <=> HCN + N + qf[247] = sc[9] * sc[47]; + qr[247] = sc[30] * sc[40]; + + // reaction 241: CH2 + N2 <=> HCN + NH + qf[248] = sc[10] * sc[47]; + qr[248] = sc[31] * sc[40]; + + // reaction 242: CH2(S) + N2 <=> HCN + NH + qf[249] = sc[11] * sc[47]; + qr[249] = sc[31] * sc[40]; + + // reaction 243: C + NO <=> CN + O + qf[250] = sc[8] * sc[35]; + qr[250] = sc[2] * sc[39]; + + // reaction 244: C + NO <=> CO + N + qf[251] = sc[8] * sc[35]; + qr[251] = sc[14] * sc[30]; + + // reaction 245: CH + NO <=> HCN + O + qf[252] = sc[9] * sc[35]; + qr[252] = sc[2] * sc[40]; + + // reaction 246: CH + NO <=> H + NCO + qf[253] = sc[9] * sc[35]; + qr[253] = sc[1] * sc[46]; + + // reaction 247: CH + NO <=> HCO + N + qf[254] = sc[9] * sc[35]; + qr[254] = sc[16] * sc[30]; + + // reaction 248: CH2 + NO <=> H + HNCO + qf[255] = sc[10] * sc[35]; + qr[255] = sc[1] * sc[45]; + + // reaction 249: CH2 + NO <=> HCN + OH + qf[256] = sc[10] * sc[35]; + qr[256] = sc[4] * sc[40]; + + // reaction 250: CH2 + NO <=> H + HCNO + qf[257] = sc[10] * sc[35]; + qr[257] = sc[1] * sc[43]; + + // reaction 251: CH2(S) + NO <=> H + HNCO + qf[258] = sc[11] * sc[35]; + qr[258] = sc[1] * sc[45]; + + // reaction 252: CH2(S) + NO <=> HCN + OH + qf[259] = sc[11] * sc[35]; + qr[259] = sc[4] * sc[40]; + + // reaction 253: CH2(S) + NO <=> H + HCNO + qf[260] = sc[11] * sc[35]; + qr[260] = sc[1] * sc[43]; + + // reaction 254: CH3 + NO <=> H2O + HCN + qf[261] = sc[12] * sc[35]; + qr[261] = sc[5] * sc[40]; + + // reaction 255: CH3 + NO <=> H2CN + OH + qf[262] = sc[12] * sc[35]; + qr[262] = sc[4] * sc[41]; + + // reaction 256: HCNN + O <=> CO + H + N2 + qf[263] = sc[2] * sc[42]; + qr[263] = sc[1] * sc[14] * sc[47]; + + // reaction 257: HCNN + O <=> HCN + NO + qf[264] = sc[2] * sc[42]; + qr[264] = sc[35] * sc[40]; + + // reaction 258: HCNN + O2 <=> HCO + N2 + O + qf[265] = sc[3] * sc[42]; + qr[265] = sc[2] * sc[16] * sc[47]; + + // reaction 259: HCNN + OH <=> H + HCO + N2 + qf[266] = sc[4] * sc[42]; + qr[266] = sc[1] * sc[16] * sc[47]; + + // reaction 260: H + HCNN <=> CH2 + N2 + qf[267] = sc[1] * sc[42]; + qr[267] = sc[10] * sc[47]; + + // reaction 261: HNCO + O <=> CO2 + NH + qf[268] = sc[2] * sc[45]; + qr[268] = sc[15] * sc[31]; + + // reaction 262: HNCO + O <=> CO + HNO + qf[269] = sc[2] * sc[45]; + qr[269] = sc[14] * sc[38]; + + // reaction 263: HNCO + O <=> NCO + OH + qf[270] = sc[2] * sc[45]; + qr[270] = sc[4] * sc[46]; + + // reaction 264: H + HNCO <=> CO + NH2 + qf[271] = sc[1] * sc[45]; + qr[271] = sc[14] * sc[32]; + + // reaction 265: H + HNCO <=> H2 + NCO + qf[272] = sc[1] * sc[45]; + qr[272] = sc[0] * sc[46]; + + // reaction 266: HNCO + OH <=> H2O + NCO + qf[273] = sc[4] * sc[45]; + qr[273] = sc[5] * sc[46]; + + // reaction 267: HNCO + OH <=> CO2 + NH2 + qf[274] = sc[4] * sc[45]; + qr[274] = sc[15] * sc[32]; + + // reaction 269: H + HCNO <=> H + HNCO + qf[275] = sc[1] * sc[43]; + qr[275] = sc[1] * sc[45]; + + // reaction 270: H + HCNO <=> HCN + OH + qf[276] = sc[1] * sc[43]; + qr[276] = sc[4] * sc[40]; + + // reaction 271: H + HCNO <=> CO + NH2 + qf[277] = sc[1] * sc[43]; + qr[277] = sc[14] * sc[32]; + + // reaction 272: H + HOCN <=> H + HNCO + qf[278] = sc[1] * sc[44]; + qr[278] = sc[1] * sc[45]; + + // reaction 273: HCCO + NO <=> CO + HCNO + qf[279] = sc[27] * sc[35]; + qr[279] = sc[14] * sc[43]; + + // reaction 274: CH3 + N <=> H + H2CN + qf[280] = sc[12] * sc[30]; + qr[280] = sc[1] * sc[41]; + + // reaction 275: CH3 + N <=> H2 + HCN + qf[281] = sc[12] * sc[30]; + qr[281] = sc[0] * sc[40]; + + // reaction 276: H + NH3 <=> H2 + NH2 + qf[282] = sc[1] * sc[33]; + qr[282] = sc[0] * sc[32]; + + // reaction 277: NH3 + OH <=> H2O + NH2 + qf[283] = sc[4] * sc[33]; + qr[283] = sc[5] * sc[32]; + + // reaction 278: NH3 + O <=> NH2 + OH + qf[284] = sc[2] * sc[33]; + qr[284] = sc[4] * sc[32]; + + // reaction 279: CO2 + NH <=> CO + HNO + qf[285] = sc[15] * sc[31]; + qr[285] = sc[14] * sc[38]; + + // reaction 280: CN + NO2 <=> NCO + NO + qf[286] = sc[36] * sc[39]; + qr[286] = sc[35] * sc[46]; + + // reaction 281: NCO + NO2 <=> CO2 + N2O + qf[287] = sc[36] * sc[46]; + qr[287] = sc[15] * sc[37]; + + // reaction 282: CO2 + N <=> CO + NO + qf[288] = sc[15] * sc[30]; + qr[288] = sc[14] * sc[35]; + + // reaction 283: CH3 + O => CO + H + H2 + qf[289] = sc[2] * sc[12]; + qr[289] = 0.0; + + // reaction 284: C2H4 + O <=> CH2CHO + H + qf[290] = sc[2] * sc[24]; + qr[290] = sc[1] * sc[51]; + + // reaction 285: C2H5 + O <=> CH3CHO + H + qf[291] = sc[2] * sc[25]; + qr[291] = sc[1] * sc[52]; + + // reaction 286: HO2 + OH <=> H2O + O2 + qf[292] = sc[4] * sc[6]; + qr[292] = sc[3] * sc[5]; + + // reaction 287: CH3 + OH => CH2O + H2 + qf[293] = sc[4] * sc[12]; + qr[293] = 0.0; + + // reaction 289: CH2 + O2 => CO2 + 2 H + qf[294] = sc[3] * sc[10]; + qr[294] = 0.0; + + // reaction 290: CH2 + O2 <=> CH2O + O + qf[295] = sc[3] * sc[10]; + qr[295] = sc[2] * sc[17]; + + // reaction 291: 2 CH2 => C2H2 + 2 H + qf[296] = (sc[10] * sc[10]); + qr[296] = 0.0; + + // reaction 292: CH2(S) + H2O => CH2O + H2 + qf[297] = sc[5] * sc[11]; + qr[297] = 0.0; + + // reaction 293: C2H3 + O2 <=> CH2CHO + O + qf[298] = sc[3] * sc[23]; + qr[298] = sc[2] * sc[51]; + + // reaction 294: C2H3 + O2 <=> C2H2 + HO2 + qf[299] = sc[3] * sc[23]; + qr[299] = sc[6] * sc[22]; + + // reaction 295: CH3CHO + O <=> CH2CHO + OH + qf[300] = sc[2] * sc[52]; + qr[300] = sc[4] * sc[51]; + + // reaction 296: CH3CHO + O => CH3 + CO + OH + qf[301] = sc[2] * sc[52]; + qr[301] = 0.0; + + // reaction 297: CH3CHO + O2 => CH3 + CO + HO2 + qf[302] = sc[3] * sc[52]; + qr[302] = 0.0; + + // reaction 298: CH3CHO + H <=> CH2CHO + H2 + qf[303] = sc[1] * sc[52]; + qr[303] = sc[0] * sc[51]; + + // reaction 299: CH3CHO + H => CH3 + CO + H2 + qf[304] = sc[1] * sc[52]; + qr[304] = 0.0; + + // reaction 300: CH3CHO + OH => CH3 + CO + H2O + qf[305] = sc[4] * sc[52]; + qr[305] = 0.0; + + // reaction 301: CH3CHO + HO2 => CH3 + CO + H2O2 + qf[306] = sc[6] * sc[52]; + qr[306] = 0.0; + + // reaction 304: CH2CHO + O => CH2 + CO2 + H + qf[307] = sc[2] * sc[51]; + qr[307] = 0.0; + + // reaction 305: CH2CHO + O2 => CH2O + CO + OH + qf[308] = sc[3] * sc[51]; + qr[308] = 0.0; + + // reaction 306: CH2CHO + O2 => 2 HCO + OH + qf[309] = sc[3] * sc[51]; + qr[309] = 0.0; + + // reaction 307: CH2CHO + H <=> CH3 + HCO + qf[310] = sc[1] * sc[51]; + qr[310] = sc[12] * sc[16]; + + // reaction 308: CH2CHO + H <=> CH2CO + H2 + qf[311] = sc[1] * sc[51]; + qr[311] = sc[0] * sc[28]; + + // reaction 309: CH2CHO + OH <=> CH2CO + H2O + qf[312] = sc[4] * sc[51]; + qr[312] = sc[5] * sc[28]; + + // reaction 310: CH2CHO + OH <=> CH2OH + HCO + qf[313] = sc[4] * sc[51]; + qr[313] = sc[16] * sc[18]; + + // reaction 312: C3H8 + O <=> C3H7 + OH + qf[314] = sc[2] * sc[50]; + qr[314] = sc[4] * sc[49]; + + // reaction 313: C3H8 + H <=> C3H7 + H2 + qf[315] = sc[1] * sc[50]; + qr[315] = sc[0] * sc[49]; + + // reaction 314: C3H8 + OH <=> C3H7 + H2O + qf[316] = sc[4] * sc[50]; + qr[316] = sc[5] * sc[49]; + + // reaction 315: C3H7 + H2O2 <=> C3H8 + HO2 + qf[317] = sc[7] * sc[49]; + qr[317] = sc[6] * sc[50]; + + // reaction 316: C3H8 + CH3 <=> C3H7 + CH4 + qf[318] = sc[12] * sc[50]; + qr[318] = sc[13] * sc[49]; + + // reaction 318: C3H7 + O <=> C2H5 + CH2O + qf[319] = sc[2] * sc[49]; + qr[319] = sc[17] * sc[25]; + + // reaction 320: C3H7 + H <=> C2H5 + CH3 + qf[320] = sc[1] * sc[49]; + qr[320] = sc[12] * sc[25]; + + // reaction 321: C3H7 + OH <=> C2H5 + CH2OH + qf[321] = sc[4] * sc[49]; + qr[321] = sc[18] * sc[25]; + + // reaction 322: C3H7 + HO2 <=> C3H8 + O2 + qf[322] = sc[6] * sc[49]; + qr[322] = sc[3] * sc[50]; + + // reaction 323: C3H7 + HO2 => C2H5 + CH2O + OH + qf[323] = sc[6] * sc[49]; + qr[323] = 0.0; + + // reaction 324: C3H7 + CH3 <=> 2 C2H5 + qf[324] = sc[12] * sc[49]; + qr[324] = (sc[25] * sc[25]); + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 53; ++i) { + mixture += sc[i]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[53]; + gibbs(g_RT, T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + amrex::Real refC = 101325 / 8.31446 * invT; + amrex::Real refCinv = 1 / refC; + + // Evaluate the kfs + amrex::Real k_f, Corr; + amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; + + // reaction 0: 2 O + M <=> O2 + M + k_f = 120000 * exp((-1) * logT); + Corr = mixture + (1.4) * sc[0] + (14.4) * sc[5] + sc[13] + (0.75) * sc[14] + + (2.6) * sc[15] + (2) * sc[26] + (-0.17) * sc[48]; + qf[29] *= Corr * k_f; + qr[29] *= Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC); + // reaction 1: H + O + M <=> OH + M + k_f = 500000 * exp((-1) * logT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[30] *= Corr * k_f; + qr[30] *= Corr * k_f * exp(-(g_RT[1] + g_RT[2] - g_RT[4])) * (refC); + // reaction 2: H2 + O <=> H + OH + k_f = 0.0387 * exp((2.7) * logT - (3150.13632793755) * invT); + qf[50] *= k_f; + qr[50] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[2] - g_RT[4])); + // reaction 3: HO2 + O <=> O2 + OH + k_f = 20000000; + qf[51] *= k_f; + qr[51] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6])); + // reaction 4: H2O2 + O <=> HO2 + OH + k_f = 9.63 * exp((2) * logT - (2012.86666321888) * invT); + qf[52] *= k_f; + qr[52] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[6] + g_RT[7])); + // reaction 5: CH + O <=> CO + H + k_f = 57000000; + qf[53] *= k_f; + qr[53] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[9] - g_RT[14])); + // reaction 6: CH2 + O <=> H + HCO + k_f = 80000000; + qf[54] *= k_f; + qr[54] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[10] - g_RT[16])); + // reaction 7: CH2(S) + O <=> CO + H2 + k_f = 15000000; + qf[55] *= k_f; + qr[55] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[11] - g_RT[14])); + // reaction 8: CH2(S) + O <=> H + HCO + k_f = 15000000; + qf[56] *= k_f; + qr[56] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[11] - g_RT[16])); + // reaction 9: CH3 + O <=> CH2O + H + k_f = 50600000; + qf[57] *= k_f; + qr[57] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[12] - g_RT[17])); + // reaction 10: CH4 + O <=> CH3 + OH + k_f = 1020 * exp((1.5) * logT - (4327.66332592059) * invT); + qf[58] *= k_f; + qr[58] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[12] + g_RT[13])); + // reaction 11: CO + O (+M) <=> CO2 (+M) + k_f = 18000 * exp(-(1200.17174794426) * invT); + Corr = mixture + sc[0] + (5) * sc[3] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + (2.5) * sc[15] + (2) * sc[26] + (-0.5) * sc[48]; + redP = Corr / k_f * 602 * exp(-(1509.64999741416) * invT); + Corr = redP / (1. + redP); + qf[26] *= Corr * k_f; + qr[26] *= Corr * k_f * exp(-(g_RT[2] + g_RT[14] - g_RT[15])) * (refC); + // reaction 12: HCO + O <=> CO + OH + k_f = 30000000; + qf[59] *= k_f; + qr[59] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[14] + g_RT[16])); + // reaction 13: HCO + O <=> CO2 + H + k_f = 30000000; + qf[60] *= k_f; + qr[60] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[15] + g_RT[16])); + // reaction 14: CH2O + O <=> HCO + OH + k_f = 39000000 * exp(-(1781.38699694871) * invT); + qf[61] *= k_f; + qr[61] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[16] + g_RT[17])); + // reaction 15: CH2OH + O <=> CH2O + OH + k_f = 10000000; + qf[62] *= k_f; + qr[62] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[18])); + // reaction 16: CH3O + O <=> CH2O + OH + k_f = 10000000; + qf[63] *= k_f; + qr[63] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[19])); + // reaction 17: CH3OH + O <=> CH2OH + OH + k_f = 0.388 * exp((2.5) * logT - (1559.97166399463) * invT); + qf[64] *= k_f; + qr[64] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[18] + g_RT[20])); + // reaction 18: CH3OH + O <=> CH3O + OH + k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); + qf[65] *= k_f; + qr[65] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[19] + g_RT[20])); + // reaction 19: C2H + O <=> CH + CO + k_f = 50000000; + qf[66] *= k_f; + qr[66] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[14] + g_RT[21])); + // reaction 20: C2H2 + O <=> H + HCCO + k_f = 13.5 * exp((2) * logT - (956.111665028967) * invT); + qf[67] *= k_f; + qr[67] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[22] - g_RT[27])); + // reaction 21: C2H2 + O <=> C2H + OH + k_f = 46000000000000 * exp((-1.41) * logT - (14568.1224750466) * invT); + qf[68] *= k_f; + qr[68] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[21] + g_RT[22])); + // reaction 22: C2H2 + O <=> CH2 + CO + k_f = 6.94 * exp((2) * logT - (956.111665028967) * invT); + qf[69] *= k_f; + qr[69] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[14] + g_RT[22])); + // reaction 23: C2H3 + O <=> CH2CO + H + k_f = 30000000; + qf[70] *= k_f; + qr[70] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[23] - g_RT[28])); + // reaction 24: C2H4 + O <=> CH3 + HCO + k_f = 12.5 * exp((1.83) * logT - (110.707666477038) * invT); + qf[71] *= k_f; + qr[71] *= k_f * exp(-(g_RT[2] - g_RT[12] - g_RT[16] + g_RT[24])); + // reaction 25: C2H5 + O <=> CH2O + CH3 + k_f = 22400000; + qf[72] *= k_f; + qr[72] *= k_f * exp(-(g_RT[2] - g_RT[12] - g_RT[17] + g_RT[25])); + // reaction 26: C2H6 + O <=> C2H5 + OH + k_f = 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); + qf[73] *= k_f; + qr[73] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[25] + g_RT[26])); + // reaction 27: HCCO + O <=> 2 CO + H + k_f = 100000000; + qf[74] *= k_f; + qr[74] *= k_f * exp(-(-g_RT[1] + g_RT[2] - 2.000000 * g_RT[14] + g_RT[27])) * + (refCinv); + // reaction 28: CH2CO + O <=> HCCO + OH + k_f = 10000000 * exp(-(4025.73332643776) * invT); + qf[75] *= k_f; + qr[75] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[27] + g_RT[28])); + // reaction 29: CH2CO + O <=> CH2 + CO2 + k_f = 1750000 * exp(-(679.342498836372) * invT); + qf[76] *= k_f; + qr[76] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[15] + g_RT[28])); + // reaction 30: CO + O2 <=> CO2 + O + k_f = 2500000 * exp(-(24053.7566254656) * invT); + qf[77] *= k_f; + qr[77] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[14] - g_RT[15])); + // reaction 31: CH2O + O2 <=> HCO + HO2 + k_f = 100000000 * exp(-(20128.6666321888) * invT); + qf[78] *= k_f; + qr[78] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[16] + g_RT[17])); + // reaction 32: H + O2 + M <=> HO2 + M + k_f = 2800000 * exp((-0.86) * logT); + Corr = mixture + (-1) * sc[3] + (-1) * sc[5] + (-0.25) * sc[14] + + (0.5) * sc[15] + (0.5) * sc[26] + (-1) * sc[47] + (-1) * sc[48]; + qf[31] *= Corr * k_f; + qr[31] *= Corr * k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); + // reaction 33: H + O2 + O2 <=> HO2 + O2 + k_f = 20800000 * exp((-1.24) * logT); + qf[32] *= k_f; + qr[32] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); + // reaction 34: H + O2 + H2O <=> HO2 + H2O + k_f = 11260000 * exp((-0.76) * logT); + qf[33] *= k_f; + qr[33] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); + // reaction 35: H + O2 + N2 <=> HO2 + N2 + k_f = 26000000 * exp((-1.24) * logT); + qf[34] *= k_f; + qr[34] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); + // reaction 36: H + O2 + AR <=> HO2 + AR + k_f = 700000 * exp((-0.8) * logT); + qf[35] *= k_f; + qr[35] *= k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC); + // reaction 37: H + O2 <=> O + OH + k_f = 26500000000 * exp((-0.6707) * logT - (8575.31520197823) * invT); + qf[79] *= k_f; + qr[79] *= k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4])); + // reaction 38: 2 H + M <=> H2 + M + k_f = 1000000 * exp((-1) * logT); + Corr = mixture + (-1) * sc[0] + (-1) * sc[5] + sc[13] + (-1) * sc[15] + + (2) * sc[26] + (-0.37) * sc[48]; + qf[36] *= Corr * k_f; + qr[36] *= Corr * k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); + // reaction 39: 2 H + H2 <=> H2 + H2 + k_f = 90000 * exp((-0.6) * logT); + qf[37] *= k_f; + qr[37] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); + // reaction 40: 2 H + H2O <=> H2 + H2O + k_f = 60000000 * exp((-1.25) * logT); + qf[38] *= k_f; + qr[38] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); + // reaction 41: 2 H + CO2 <=> H2 + CO2 + k_f = 550000000 * exp((-2) * logT); + qf[39] *= k_f; + qr[39] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC); + // reaction 42: H + OH + M <=> H2O + M + k_f = 22000000000 * exp((-2) * logT); + Corr = mixture + (-0.27) * sc[0] + (2.65) * sc[5] + sc[13] + (2) * sc[26] + + (-0.62) * sc[48]; + qf[40] *= Corr * k_f; + qr[40] *= Corr * k_f * exp(-(g_RT[1] + g_RT[4] - g_RT[5])) * (refC); + // reaction 43: H + HO2 <=> H2O + O + k_f = 3970000 * exp(-(337.658382754967) * invT); + qf[80] *= k_f; + qr[80] *= k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[5] + g_RT[6])); + // reaction 44: H + HO2 <=> H2 + O2 + k_f = 44800000 * exp(-(537.435399079441) * invT); + qf[81] *= k_f; + qr[81] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] + g_RT[6])); + // reaction 45: H + HO2 <=> 2 OH + k_f = 84000000 * exp(-(319.542582785997) * invT); + qf[82] *= k_f; + qr[82] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[4] + g_RT[6])); + // reaction 46: H + H2O2 <=> H2 + HO2 + k_f = 12.1 * exp((2) * logT - (2616.72666218454) * invT); + qf[83] *= k_f; + qr[83] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[6] + g_RT[7])); + // reaction 47: H + H2O2 <=> H2O + OH + k_f = 10000000 * exp(-(1811.57999689699) * invT); + qf[84] *= k_f; + qr[84] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[5] + g_RT[7])); + // reaction 48: CH + H <=> C + H2 + k_f = 165000000; + qf[85] *= k_f; + qr[85] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[8] + g_RT[9])); + // reaction 49: CH2 + H (+M) <=> CH3 (+M) + k_f = 600000000; + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 104000000000000 * + exp(-2.76 * logT - (805.146665287552) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.438) * exp(-T * 0.010989010989011) + + 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[0] *= Corr * k_f; + qr[0] *= Corr * k_f * exp(-(g_RT[1] + g_RT[10] - g_RT[12])) * (refC); + // reaction 50: CH2(S) + H <=> CH + H2 + k_f = 30000000; + qf[86] *= k_f; + qr[86] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[11])); + // reaction 51: CH3 + H (+M) <=> CH4 (+M) + k_f = 13900000000 * exp((-0.534) * logT - (269.72413287133) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + (2) * sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 2.62e+21 * exp(-4.76 * logT - (1227.84866456352) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.217) * exp(-T * 0.0135135135135135) + + 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[1] *= Corr * k_f; + qr[1] *= Corr * k_f * exp(-(g_RT[1] + g_RT[12] - g_RT[13])) * (refC); + // reaction 52: CH4 + H <=> CH3 + H2 + k_f = 660 * exp((1.62) * logT - (5454.86865732316) * invT); + qf[87] *= k_f; + qr[87] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[12] + g_RT[13])); + // reaction 53: H + HCO (+M) <=> CH2O (+M) + k_f = 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = + Corr / k_f * 2470000000000 * exp(-2.57 * logT - (213.867082967006) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2176) * exp(-T * 0.003690036900369) + + 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[2] *= Corr * k_f; + qr[2] *= Corr * k_f * exp(-(g_RT[1] + g_RT[16] - g_RT[17])) * (refC); + // reaction 54: H + HCO <=> CO + H2 + k_f = 73400000; + qf[88] *= k_f; + qr[88] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[14] + g_RT[16])); + // reaction 55: CH2O + H (+M) <=> CH2OH (+M) + k_f = 540000 * exp((0.454) * logT - (1811.57999689699) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = Corr / k_f * 1.27e+20 * exp(-4.82 * logT - (3286.00482770482) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2813) * exp(-T * 0.00970873786407767) + + 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[3] *= Corr * k_f; + qr[3] *= Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[18])) * (refC); + // reaction 56: CH2O + H (+M) <=> CH3O (+M) + k_f = 540000 * exp((0.454) * logT - (1308.36333109227) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = Corr / k_f * 2.2e+18 * exp(-4.8 * logT - (2797.88466187424) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.242) * exp(-T * 0.0106382978723404) + + 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[4] *= Corr * k_f; + qr[4] *= Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[19])) * (refC); + // reaction 57: CH2O + H <=> H2 + HCO + k_f = 57.4 * exp((1.9) * logT - (1379.82009763654) * invT); + qf[89] *= k_f; + qr[89] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[16] + g_RT[17])); + // reaction 58: CH2OH + H (+M) <=> CH3OH (+M) + k_f = 1055000 * exp((0.5) * logT - (43.2766332592059) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = Corr / k_f * 4.36e+19 * exp(-4.65 * logT - (2556.34066228798) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4) * exp(-T * 0.01) + 0.6 * exp(-T * 1.11111111111111e-05) + + exp(-10000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[5] *= Corr * k_f; + qr[5] *= Corr * k_f * exp(-(g_RT[1] + g_RT[18] - g_RT[20])) * (refC); + // reaction 59: CH2OH + H <=> CH2O + H2 + k_f = 20000000; + qf[90] *= k_f; + qr[90] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[18])); + // reaction 60: CH2OH + H <=> CH3 + OH + k_f = 165000 * exp((0.65) * logT - (-142.91353308854) * invT); + qf[91] *= k_f; + qr[91] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[18])); + // reaction 61: CH2OH + H <=> CH2(S) + H2O + k_f = 32800000 * exp((-0.09) * logT - (306.962166140879) * invT); + qf[92] *= k_f; + qr[92] *= k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[18])); + // reaction 62: CH3O + H (+M) <=> CH3OH (+M) + k_f = 2430000 * exp((0.515) * logT - (25.160833290236) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = Corr / k_f * 4.66e+29 * exp(-7.44 * logT - (7085.29065453045) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3) * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + + exp(-10000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[6] *= Corr * k_f; + qr[6] *= Corr * k_f * exp(-(g_RT[1] + g_RT[19] - g_RT[20])) * (refC); + // reaction 63: CH3O + H <=> CH2OH + H + k_f = 41.5 * exp((1.63) * logT - (968.188865008281) * invT); + qf[93] *= k_f; + qr[93] *= k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[18] + g_RT[19])); + // reaction 64: CH3O + H <=> CH2O + H2 + k_f = 20000000; + qf[94] *= k_f; + qr[94] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[19])); + // reaction 65: CH3O + H <=> CH3 + OH + k_f = 1500000 * exp((0.5) * logT - (-55.3538332385192) * invT); + qf[95] *= k_f; + qr[95] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[19])); + // reaction 66: CH3O + H <=> CH2(S) + H2O + k_f = 262000000 * exp((-0.23) * logT - (538.44183241105) * invT); + qf[96] *= k_f; + qr[96] *= k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[19])); + // reaction 67: CH3OH + H <=> CH2OH + H2 + k_f = 17 * exp((2.1) * logT - (2450.66516246898) * invT); + qf[97] *= k_f; + qr[97] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[18] + g_RT[20])); + // reaction 68: CH3OH + H <=> CH3O + H2 + k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); + qf[98] *= k_f; + qr[98] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[19] + g_RT[20])); + // reaction 69: C2H + H (+M) <=> C2H2 (+M) + k_f = 100000000000 * exp((-1) * logT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 3.75e+21 * exp(-4.8 * logT - (956.111665028967) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3536) * exp(-T * 0.00757575757575758) + + 0.6464 * exp(-T * 0.000760456273764259) + exp(-5566 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[7] *= Corr * k_f; + qr[7] *= Corr * k_f * exp(-(g_RT[1] + g_RT[21] - g_RT[22])) * (refC); + // reaction 70: C2H2 + H (+M) <=> C2H3 (+M) + k_f = 5600000 * exp(-(1207.71999793133) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 3.8e+28 * exp(-7.27 * logT - (3633.22432711008) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2493) * exp(-T * 0.0101522842639594) + + 0.7507 * exp(-T * 0.000768049155145929) + exp(-4167 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[8] *= Corr * k_f; + qr[8] *= Corr * k_f * exp(-(g_RT[1] + g_RT[22] - g_RT[23])) * (refC); + // reaction 71: C2H3 + H (+M) <=> C2H4 (+M) + k_f = 6080000 * exp((0.27) * logT - (140.900666425322) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.67933047167) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.218) * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[9] *= Corr * k_f; + qr[9] *= Corr * k_f * exp(-(g_RT[1] + g_RT[23] - g_RT[24])) * (refC); + // reaction 72: C2H3 + H <=> C2H2 + H2 + k_f = 30000000; + qf[99] *= k_f; + qr[99] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[22] + g_RT[23])); + // reaction 73: C2H4 + H (+M) <=> C2H5 (+M) + k_f = 540000 * exp((0.454) * logT - (915.85433176459) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 6e+29 * exp(-7.62 * logT - (3507.4201606589) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.0247000000000001) * exp(-T * 0.00476190476190476) + + 0.9753 * exp(-T * 0.00101626016260163) + exp(-4374 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[10] *= Corr * k_f; + qr[10] *= Corr * k_f * exp(-(g_RT[1] + g_RT[24] - g_RT[25])) * (refC); + // reaction 74: C2H4 + H <=> C2H3 + H2 + k_f = 1.325 * exp((2.53) * logT - (6159.37198944977) * invT); + qf[100] *= k_f; + qr[100] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[23] + g_RT[24])); + // reaction 75: C2H5 + H (+M) <=> C2H6 (+M) + k_f = 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3364.00341090455) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.1578) * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[11] *= Corr * k_f; + qr[11] *= Corr * k_f * exp(-(g_RT[1] + g_RT[25] - g_RT[26])) * (refC); + // reaction 76: C2H5 + H <=> C2H4 + H2 + k_f = 2000000; + qf[101] *= k_f; + qr[101] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[24] + g_RT[25])); + // reaction 77: C2H6 + H <=> C2H5 + H2 + k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); + qf[102] *= k_f; + qr[102] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[25] + g_RT[26])); + // reaction 78: H + HCCO <=> CH2(S) + CO + k_f = 100000000; + qf[103] *= k_f; + qr[103] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[14] + g_RT[27])); + // reaction 79: CH2CO + H <=> H2 + HCCO + k_f = 50000000 * exp(-(4025.73332643776) * invT); + qf[104] *= k_f; + qr[104] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[27] + g_RT[28])); + // reaction 80: CH2CO + H <=> CH3 + CO + k_f = 11300000 * exp(-(1725.02673037858) * invT); + qf[105] *= k_f; + qr[105] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[14] + g_RT[28])); + // reaction 81: H + HCCOH <=> CH2CO + H + k_f = 10000000; + qf[106] *= k_f; + qr[106] *= k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[28] + g_RT[29])); + // reaction 82: CO + H2 (+M) <=> CH2O (+M) + k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 5.07e+15 * exp(-3.42 * logT - (42446.3257606281) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.0679999999999999) * exp(-T * 0.0050761421319797) + + 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[12] *= Corr * k_f; + qr[12] *= Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[17])) * (refC); + // reaction 83: H2 + OH <=> H + H2O + k_f = 216 * exp((1.51) * logT - (1726.03316371019) * invT); + qf[107] *= k_f; + qr[107] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[4] - g_RT[5])); + // reaction 84: 2 OH (+M) <=> H2O2 (+M) + k_f = 74000000 * exp((-0.37) * logT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 2300000 * exp(-0.9 * logT - (-855.468331868023) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2654) * exp(-T * 0.0106382978723404) + + 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[13] *= Corr * k_f; + qr[13] *= Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[7])) * (refC); + // reaction 85: 2 OH <=> H2O + O + k_f = 0.0357 * exp((2.4) * logT - (-1061.78716484796) * invT); + qf[108] *= k_f; + qr[108] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[4] - g_RT[5])); + // reaction 86: HO2 + OH <=> H2O + O2 + k_f = 14500000 * exp(-(-251.60833290236) * invT); + qf[109] *= k_f; + qr[109] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])); + // reaction 87: H2O2 + OH <=> H2O + HO2 + k_f = 2000000 * exp(-(214.873516298615) * invT); + qf[110] *= k_f; + qr[110] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); + // reaction 88: H2O2 + OH <=> H2O + HO2 + k_f = 1700000000000 * exp(-(14799.6021413168) * invT); + qf[111] *= k_f; + qr[111] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); + // reaction 89: C + OH <=> CO + H + k_f = 50000000; + qf[112] *= k_f; + qr[112] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[8] - g_RT[14])); + // reaction 90: CH + OH <=> H + HCO + k_f = 30000000; + qf[113] *= k_f; + qr[113] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[9] - g_RT[16])); + // reaction 91: CH2 + OH <=> CH2O + H + k_f = 20000000; + qf[114] *= k_f; + qr[114] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[10] - g_RT[17])); + // reaction 92: CH2 + OH <=> CH + H2O + k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); + qf[115] *= k_f; + qr[115] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[9] + g_RT[10])); + // reaction 93: CH2(S) + OH <=> CH2O + H + k_f = 30000000; + qf[116] *= k_f; + qr[116] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[11] - g_RT[17])); + // reaction 94: CH3 + OH (+M) <=> CH3OH (+M) + k_f = 2790000000000 * exp((-1.43) * logT - (669.278165520277) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = Corr / k_f * 4e+24 * exp(-5.92 * logT - (1580.10033062682) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.588) * exp(-T * 0.00512820512820513) + + 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[14] *= Corr * k_f; + qr[14] *= Corr * k_f * exp(-(g_RT[4] + g_RT[12] - g_RT[20])) * (refC); + // reaction 95: CH3 + OH <=> CH2 + H2O + k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); + qf[117] *= k_f; + qr[117] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[10] + g_RT[12])); + // reaction 96: CH3 + OH <=> CH2(S) + H2O + k_f = 644000000000 * exp((-1.34) * logT - (713.058015445288) * invT); + qf[118] *= k_f; + qr[118] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[12])); + // reaction 97: CH4 + OH <=> CH3 + H2O + k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); + qf[119] *= k_f; + qr[119] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[12] + g_RT[13])); + // reaction 98: CO + OH <=> CO2 + H + k_f = 47.6 * exp((1.228) * logT - (35.2251666063304) * invT); + qf[120] *= k_f; + qr[120] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[14] - g_RT[15])); + // reaction 99: HCO + OH <=> CO + H2O + k_f = 50000000; + qf[121] *= k_f; + qr[121] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[14] + g_RT[16])); + // reaction 100: CH2O + OH <=> H2O + HCO + k_f = 3430 * exp((1.18) * logT - (-224.93784961471) * invT); + qf[122] *= k_f; + qr[122] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[16] + g_RT[17])); + // reaction 101: CH2OH + OH <=> CH2O + H2O + k_f = 5000000; + qf[123] *= k_f; + qr[123] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[18])); + // reaction 102: CH3O + OH <=> CH2O + H2O + k_f = 5000000; + qf[124] *= k_f; + qr[124] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19])); + // reaction 103: CH3OH + OH <=> CH2OH + H2O + k_f = 1.44 * exp((2) * logT - (-422.701999275965) * invT); + qf[125] *= k_f; + qr[125] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[18] + g_RT[20])); + // reaction 104: CH3OH + OH <=> CH3O + H2O + k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); + qf[126] *= k_f; + qr[126] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[19] + g_RT[20])); + // reaction 105: C2H + OH <=> H + HCCO + k_f = 20000000; + qf[127] *= k_f; + qr[127] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[21] - g_RT[27])); + // reaction 106: C2H2 + OH <=> CH2CO + H + k_f = 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); + qf[128] *= k_f; + qr[128] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[28])); + // reaction 107: C2H2 + OH <=> H + HCCOH + k_f = 0.504 * exp((2.3) * logT - (6793.42498836372) * invT); + qf[129] *= k_f; + qr[129] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[29])); + // reaction 108: C2H2 + OH <=> C2H + H2O + k_f = 33.7 * exp((2) * logT - (7045.03332126608) * invT); + qf[130] *= k_f; + qr[130] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[21] + g_RT[22])); + // reaction 109: C2H2 + OH <=> CH3 + CO + k_f = 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); + qf[131] *= k_f; + qr[131] *= k_f * exp(-(g_RT[4] - g_RT[12] - g_RT[14] + g_RT[22])); + // reaction 110: C2H3 + OH <=> C2H2 + H2O + k_f = 5000000; + qf[132] *= k_f; + qr[132] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[23])); + // reaction 111: C2H4 + OH <=> C2H3 + H2O + k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); + qf[133] *= k_f; + qr[133] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[23] + g_RT[24])); + // reaction 112: C2H6 + OH <=> C2H5 + H2O + k_f = 3.54 * exp((2.12) * logT - (437.798499250106) * invT); + qf[134] *= k_f; + qr[134] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[25] + g_RT[26])); + // reaction 113: CH2CO + OH <=> H2O + HCCO + k_f = 7500000 * exp(-(1006.43333160944) * invT); + qf[135] *= k_f; + qr[135] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[27] + g_RT[28])); + // reaction 114: 2 HO2 <=> H2O2 + O2 + k_f = 130000 * exp(-(-820.243165261693) * invT); + qf[136] *= k_f; + qr[136] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); + // reaction 115: 2 HO2 <=> H2O2 + O2 + k_f = 420000000 * exp(-(6038.59998965664) * invT); + qf[137] *= k_f; + qr[137] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); + // reaction 116: CH2 + HO2 <=> CH2O + OH + k_f = 20000000; + qf[138] *= k_f; + qr[138] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[10] - g_RT[17])); + // reaction 117: CH3 + HO2 <=> CH4 + O2 + k_f = 1000000; + qf[139] *= k_f; + qr[139] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[12] - g_RT[13])); + // reaction 118: CH3 + HO2 <=> CH3O + OH + k_f = 37800000; + qf[140] *= k_f; + qr[140] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[12] - g_RT[19])); + // reaction 119: CO + HO2 <=> CO2 + OH + k_f = 150000000 * exp(-(11875.9133129914) * invT); + qf[141] *= k_f; + qr[141] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[14] - g_RT[15])); + // reaction 120: CH2O + HO2 <=> H2O2 + HCO + k_f = 5.6 * exp((2) * logT - (6038.59998965664) * invT); + qf[142] *= k_f; + qr[142] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[16] + g_RT[17])); + // reaction 121: C + O2 <=> CO + O + k_f = 58000000 * exp(-(289.852799503519) * invT); + qf[143] *= k_f; + qr[143] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[8] - g_RT[14])); + // reaction 122: C + CH2 <=> C2H + H + k_f = 50000000; + qf[144] *= k_f; + qr[144] *= k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[10] - g_RT[21])); + // reaction 123: C + CH3 <=> C2H2 + H + k_f = 50000000; + qf[145] *= k_f; + qr[145] *= k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[12] - g_RT[22])); + // reaction 124: CH + O2 <=> HCO + O + k_f = 67100000; + qf[146] *= k_f; + qr[146] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[16])); + // reaction 125: CH + H2 <=> CH2 + H + k_f = 108000000 * exp(-(1565.00383065268) * invT); + qf[147] *= k_f; + qr[147] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[9] - g_RT[10])); + // reaction 126: CH + H2O <=> CH2O + H + k_f = 5710000 * exp(-(-379.928582682563) * invT); + qf[148] *= k_f; + qr[148] *= k_f * exp(-(-g_RT[1] + g_RT[5] + g_RT[9] - g_RT[17])); + // reaction 127: CH + CH2 <=> C2H2 + H + k_f = 40000000; + qf[149] *= k_f; + qr[149] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[10] - g_RT[22])); + // reaction 128: CH + CH3 <=> C2H3 + H + k_f = 30000000; + qf[150] *= k_f; + qr[150] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[12] - g_RT[23])); + // reaction 129: CH + CH4 <=> C2H4 + H + k_f = 60000000; + qf[151] *= k_f; + qr[151] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[13] - g_RT[24])); + // reaction 130: CH + CO (+M) <=> HCCO (+M) + k_f = 50000000; + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 2.69e+16 * exp(-3.74 * logT - (974.227464997937) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4243) * exp(-T * 0.00421940928270042) + + 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[15] *= Corr * k_f; + qr[15] *= Corr * k_f * exp(-(g_RT[9] + g_RT[14] - g_RT[27])) * (refC); + // reaction 131: CH + CO2 <=> CO + HCO + k_f = 190000000 * exp(-(7946.79758638813) * invT); + qf[152] *= k_f; + qr[152] *= k_f * exp(-(g_RT[9] - g_RT[14] + g_RT[15] - g_RT[16])); + // reaction 132: CH + CH2O <=> CH2CO + H + k_f = 94600000 * exp(-(-259.156582889431) * invT); + qf[153] *= k_f; + qr[153] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[17] - g_RT[28])); + // reaction 133: CH + HCCO <=> C2H2 + CO + k_f = 50000000; + qf[154] *= k_f; + qr[154] *= k_f * exp(-(g_RT[9] - g_RT[14] - g_RT[22] + g_RT[27])); + // reaction 134: CH2 + O2 => CO + H + OH + k_f = 5000000 * exp(-(754.82499870708) * invT); + qf[155] *= k_f; + qr[155] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[10] - g_RT[14])) * + (refCinv); + // reaction 135: CH2 + H2 <=> CH3 + H + k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); + qf[156] *= k_f; + qr[156] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[10] - g_RT[12])); + // reaction 136: 2 CH2 <=> C2H2 + H2 + k_f = 1600000000 * exp(-(6010.41985637157) * invT); + qf[157] *= k_f; + qr[157] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[10] - g_RT[22])); + // reaction 137: CH2 + CH3 <=> C2H4 + H + k_f = 40000000; + qf[158] *= k_f; + qr[158] *= k_f * exp(-(-g_RT[1] + g_RT[10] + g_RT[12] - g_RT[24])); + // reaction 138: CH2 + CH4 <=> 2 CH3 + k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); + qf[159] *= k_f; + qr[159] *= k_f * exp(-(g_RT[10] - 2.000000 * g_RT[12] + g_RT[13])); + // reaction 139: CH2 + CO (+M) <=> CH2CO (+M) + k_f = 810000 * exp((0.5) * logT - (2269.50716277929) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.32224388449) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4093) * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[16] *= Corr * k_f; + qr[16] *= Corr * k_f * exp(-(g_RT[10] + g_RT[14] - g_RT[28])) * (refC); + // reaction 140: CH2 + HCCO <=> C2H3 + CO + k_f = 30000000; + qf[160] *= k_f; + qr[160] *= k_f * exp(-(g_RT[10] - g_RT[14] - g_RT[23] + g_RT[27])); + // reaction 141: CH2(S) + N2 <=> CH2 + N2 + k_f = 15000000 * exp(-(301.929999482832) * invT); + qf[161] *= k_f; + qr[161] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[47] - g_RT[47])); + // reaction 142: AR + CH2(S) <=> AR + CH2 + k_f = 9000000 * exp(-(301.929999482832) * invT); + qf[162] *= k_f; + qr[162] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[48] - g_RT[48])); + // reaction 143: CH2(S) + O2 <=> CO + H + OH + k_f = 28000000; + qf[163] *= k_f; + qr[163] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[11] - g_RT[14])) * + (refCinv); + // reaction 144: CH2(S) + O2 <=> CO + H2O + k_f = 12000000; + qf[164] *= k_f; + qr[164] *= k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[11] - g_RT[14])); + // reaction 145: CH2(S) + H2 <=> CH3 + H + k_f = 70000000; + qf[165] *= k_f; + qr[165] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[11] - g_RT[12])); + // reaction 146: CH2(S) + H2O (+M) <=> CH3OH (+M) + k_f = 482000000000 * exp((-1.16) * logT - (576.183082346404) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = Corr / k_f * 1.88e+26 * exp(-6.36 * logT - (2536.21199565579) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.3973) * exp(-T * 0.00480769230769231) + + 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[17] *= Corr * k_f; + qr[17] *= Corr * k_f * exp(-(g_RT[5] + g_RT[11] - g_RT[20])) * (refC); + // reaction 147: CH2(S) + H2O <=> CH2 + H2O + k_f = 30000000; + qf[166] *= k_f; + qr[166] *= k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[10] + g_RT[11])); + // reaction 148: CH2(S) + CH3 <=> C2H4 + H + k_f = 12000000 * exp(-(-286.83349950869) * invT); + qf[167] *= k_f; + qr[167] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[12] - g_RT[24])); + // reaction 149: CH2(S) + CH4 <=> 2 CH3 + k_f = 16000000 * exp(-(-286.83349950869) * invT); + qf[168] *= k_f; + qr[168] *= k_f * exp(-(g_RT[11] - 2.000000 * g_RT[12] + g_RT[13])); + // reaction 150: CH2(S) + CO <=> CH2 + CO + k_f = 9000000; + qf[169] *= k_f; + qr[169] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[14] - g_RT[14])); + // reaction 151: CH2(S) + CO2 <=> CH2 + CO2 + k_f = 7000000; + qf[170] *= k_f; + qr[170] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[15] - g_RT[15])); + // reaction 152: CH2(S) + CO2 <=> CH2O + CO + k_f = 14000000; + qf[171] *= k_f; + qr[171] *= k_f * exp(-(g_RT[11] - g_RT[14] + g_RT[15] - g_RT[17])); + // reaction 153: C2H6 + CH2(S) <=> C2H5 + CH3 + k_f = 40000000 * exp(-(-276.769166192596) * invT); + qf[172] *= k_f; + qr[172] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[25] + g_RT[26])); + // reaction 154: CH3 + O2 <=> CH3O + O + k_f = 35600000 * exp(-(15338.0439737279) * invT); + qf[173] *= k_f; + qr[173] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[19])); + // reaction 155: CH3 + O2 <=> CH2O + OH + k_f = 2310000 * exp(-(10222.8465658229) * invT); + qf[174] *= k_f; + qr[174] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[17])); + // reaction 156: CH3 + H2O2 <=> CH4 + HO2 + k_f = 0.0245 * exp((2.47) * logT - (2606.66232886845) * invT); + qf[175] *= k_f; + qr[175] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[12] - g_RT[13])); + // reaction 157: 2 CH3 (+M) <=> C2H6 (+M) + k_f = 67700000000 * exp((-1.18) * logT - (329.103699436287) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 3.4e+29 * exp(-7.03 * logT - (1389.88443095264) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.381) * exp(-T * 0.0136612021857923) + + 0.619 * exp(-T * 0.000847457627118644) + exp(-9999 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[18] *= Corr * k_f; + qr[18] *= Corr * k_f * exp(-(2.000000 * g_RT[12] - g_RT[26])) * (refC); + // reaction 158: 2 CH3 <=> C2H5 + H + k_f = 6840000 * exp((0.1) * logT - (5334.09665753003) * invT); + qf[176] *= k_f; + qr[176] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[12] - g_RT[25])); + // reaction 159: CH3 + HCO <=> CH4 + CO + k_f = 26480000; + qf[177] *= k_f; + qr[177] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[14] + g_RT[16])); + // reaction 160: CH2O + CH3 <=> CH4 + HCO + k_f = 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); + qf[178] *= k_f; + qr[178] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[16] + g_RT[17])); + // reaction 161: CH3 + CH3OH <=> CH2OH + CH4 + k_f = 30 * exp((1.5) * logT - (5001.97365809891) * invT); + qf[179] *= k_f; + qr[179] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[18] + g_RT[20])); + // reaction 162: CH3 + CH3OH <=> CH3O + CH4 + k_f = 10 * exp((1.5) * logT - (5001.97365809891) * invT); + qf[180] *= k_f; + qr[180] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[19] + g_RT[20])); + // reaction 163: C2H4 + CH3 <=> C2H3 + CH4 + k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); + qf[181] *= k_f; + qr[181] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[23] + g_RT[24])); + // reaction 164: C2H6 + CH3 <=> C2H5 + CH4 + k_f = 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); + qf[182] *= k_f; + qr[182] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[25] + g_RT[26])); + // reaction 165: HCO + H2O <=> CO + H + H2O + k_f = 1500000000000 * exp((-1) * logT - (8554.68331868023) * invT); + qf[41] *= k_f; + qr[41] *= k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * (refCinv); + // reaction 166: HCO + M <=> CO + H + M + k_f = 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); + Corr = mixture + sc[0] + (-1) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + qf[42] *= Corr * k_f; + qr[42] *= Corr * k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * (refCinv); + // reaction 167: HCO + O2 <=> CO + HO2 + k_f = 13450000 * exp(-(201.286666321888) * invT); + qf[183] *= k_f; + qr[183] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[14] + g_RT[16])); + // reaction 168: CH2OH + O2 <=> CH2O + HO2 + k_f = 18000000 * exp(-(452.894999224248) * invT); + qf[184] *= k_f; + qr[184] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[18])); + // reaction 169: CH3O + O2 <=> CH2O + HO2 + k_f = 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); + qf[185] *= k_f; + qr[185] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[19])); + // reaction 170: C2H + O2 <=> CO + HCO + k_f = 10000000 * exp(-(-379.928582682563) * invT); + qf[186] *= k_f; + qr[186] *= k_f * exp(-(g_RT[3] - g_RT[14] - g_RT[16] + g_RT[21])); + // reaction 171: C2H + H2 <=> C2H2 + H + k_f = 56800 * exp((0.9) * logT - (1002.91081494881) * invT); + qf[187] *= k_f; + qr[187] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[21] - g_RT[22])); + // reaction 172: C2H3 + O2 <=> CH2O + HCO + k_f = 45800000000 * exp((-1.39) * logT - (510.76491579179) * invT); + qf[188] *= k_f; + qr[188] *= k_f * exp(-(g_RT[3] - g_RT[16] - g_RT[17] + g_RT[23])); + // reaction 173: C2H4 (+M) <=> C2H2 + H2 (+M) + k_f = 8000000000000 * exp((0.44) * logT - (43664.1100918755) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 1.58e+45 * exp(-9.3 * logT - (49214.5899157016) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2655) * exp(-T * 0.00555555555555556) + + 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[19] *= Corr * k_f; + qr[19] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[22] + g_RT[24])) * (refCinv); + // reaction 174: C2H5 + O2 <=> C2H4 + HO2 + k_f = 840000 * exp(-(1949.96457999329) * invT); + qf[189] *= k_f; + qr[189] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[24] + g_RT[25])); + // reaction 175: HCCO + O2 <=> 2 CO + OH + k_f = 3200000 * exp(-(429.747032597231) * invT); + qf[190] *= k_f; + qr[190] *= k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[14] + g_RT[27])) * + (refCinv); + // reaction 176: 2 HCCO <=> C2H2 + 2 CO + k_f = 10000000; + qf[191] *= k_f; + qr[191] *= k_f * + exp(-(-2.000000 * g_RT[14] - g_RT[22] + 2.000000 * g_RT[27])) * + (refCinv); + // reaction 177: N + NO <=> N2 + O + k_f = 27000000 * exp(-(178.641916360675) * invT); + qf[192] *= k_f; + qr[192] *= k_f * exp(-(-g_RT[2] + g_RT[30] + g_RT[35] - g_RT[47])); + // reaction 178: N + O2 <=> NO + O + k_f = 9000 * exp((1) * logT - (3270.90832773068) * invT); + qf[193] *= k_f; + qr[193] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[30] - g_RT[35])); + // reaction 179: N + OH <=> H + NO + k_f = 33600000 * exp(-(193.738416334817) * invT); + qf[194] *= k_f; + qr[194] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[30] - g_RT[35])); + // reaction 180: N2O + O <=> N2 + O2 + k_f = 1400000 * exp(-(5439.77215734902) * invT); + qf[195] *= k_f; + qr[195] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[37] - g_RT[47])); + // reaction 181: N2O + O <=> 2 NO + k_f = 29000000 * exp(-(11649.4658133793) * invT); + qf[196] *= k_f; + qr[196] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[35] + g_RT[37])); + // reaction 182: H + N2O <=> N2 + OH + k_f = 387000000 * exp(-(9500.73065039311) * invT); + qf[197] *= k_f; + qr[197] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[37] - g_RT[47])); + // reaction 183: N2O + OH <=> HO2 + N2 + k_f = 2000000 * exp(-(10597.7429818474) * invT); + qf[198] *= k_f; + qr[198] *= k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[37] - g_RT[47])); + // reaction 184: N2O (+M) <=> N2 + O (+M) + k_f = 79100000000 * exp(-(28190.1976183804) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.375) * sc[48]; + redP = Corr / k_f * 637000000 * exp(-(28502.1919511793) * invT); + Corr = redP / (1. + redP); + qf[27] *= Corr * k_f; + qr[27] *= Corr * k_f * exp(-(-g_RT[2] + g_RT[37] - g_RT[47])) * (refCinv); + // reaction 185: HO2 + NO <=> NO2 + OH + k_f = 2110000 * exp(-(-241.543999586265) * invT); + qf[199] *= k_f; + qr[199] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[35] - g_RT[36])); + // reaction 186: NO + O + M <=> NO2 + M + k_f = 106000000 * exp((-1.41) * logT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[43] *= Corr * k_f; + qr[43] *= Corr * k_f * exp(-(g_RT[2] + g_RT[35] - g_RT[36])) * (refC); + // reaction 187: NO2 + O <=> NO + O2 + k_f = 3900000 * exp(-(-120.771999793133) * invT); + qf[200] *= k_f; + qr[200] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[35] + g_RT[36])); + // reaction 188: H + NO2 <=> NO + OH + k_f = 132000000 * exp(-(181.157999689699) * invT); + qf[201] *= k_f; + qr[201] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[35] + g_RT[36])); + // reaction 189: NH + O <=> H + NO + k_f = 40000000; + qf[202] *= k_f; + qr[202] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[31] - g_RT[35])); + // reaction 190: H + NH <=> H2 + N + k_f = 32000000 * exp(-(166.061499715557) * invT); + qf[203] *= k_f; + qr[203] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[30] + g_RT[31])); + // reaction 191: NH + OH <=> H + HNO + k_f = 20000000; + qf[204] *= k_f; + qr[204] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[31] - g_RT[38])); + // reaction 192: NH + OH <=> H2O + N + k_f = 2000 * exp((1.2) * logT); + qf[205] *= k_f; + qr[205] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[30] + g_RT[31])); + // reaction 193: NH + O2 <=> HNO + O + k_f = 0.461 * exp((2) * logT - (3270.90832773068) * invT); + qf[206] *= k_f; + qr[206] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[31] - g_RT[38])); + // reaction 194: NH + O2 <=> NO + OH + k_f = 1.28 * exp((1.5) * logT - (50.321666580472) * invT); + qf[207] *= k_f; + qr[207] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[31] - g_RT[35])); + // reaction 195: N + NH <=> H + N2 + k_f = 15000000; + qf[208] *= k_f; + qr[208] *= k_f * exp(-(-g_RT[1] + g_RT[30] + g_RT[31] - g_RT[47])); + // reaction 196: H2O + NH <=> H2 + HNO + k_f = 20000000 * exp(-(6969.55082139537) * invT); + qf[209] *= k_f; + qr[209] *= k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[31] - g_RT[38])); + // reaction 197: NH + NO <=> N2 + OH + k_f = 21600000 * exp((-0.23) * logT); + qf[210] *= k_f; + qr[210] *= k_f * exp(-(-g_RT[4] + g_RT[31] + g_RT[35] - g_RT[47])); + // reaction 198: NH + NO <=> H + N2O + k_f = 365000000 * exp((-0.45) * logT); + qf[211] *= k_f; + qr[211] *= k_f * exp(-(-g_RT[1] + g_RT[31] + g_RT[35] - g_RT[37])); + // reaction 199: NH2 + O <=> NH + OH + k_f = 3000000; + qf[212] *= k_f; + qr[212] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[31] + g_RT[32])); + // reaction 200: NH2 + O <=> H + HNO + k_f = 39000000; + qf[213] *= k_f; + qr[213] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[32] - g_RT[38])); + // reaction 201: H + NH2 <=> H2 + NH + k_f = 40000000 * exp(-(1836.74083018723) * invT); + qf[214] *= k_f; + qr[214] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[31] + g_RT[32])); + // reaction 202: NH2 + OH <=> H2O + NH + k_f = 90 * exp((1.5) * logT - (-231.479666270171) * invT); + qf[215] *= k_f; + qr[215] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[31] + g_RT[32])); + // reaction 203: NNH <=> H + N2 + k_f = 330000000; + qf[216] *= k_f; + qr[216] *= k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * (refCinv); + // reaction 204: NNH + M <=> H + N2 + M + k_f = 130000000 * exp((-0.11) * logT - (2506.0189957075) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[44] *= Corr * k_f; + qr[44] *= Corr * k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * (refCinv); + // reaction 205: NNH + O2 <=> HO2 + N2 + k_f = 5000000; + qf[217] *= k_f; + qr[217] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[34] - g_RT[47])); + // reaction 206: NNH + O <=> N2 + OH + k_f = 25000000; + qf[218] *= k_f; + qr[218] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[34] - g_RT[47])); + // reaction 207: NNH + O <=> NH + NO + k_f = 70000000; + qf[219] *= k_f; + qr[219] *= k_f * exp(-(g_RT[2] - g_RT[31] + g_RT[34] - g_RT[35])); + // reaction 208: H + NNH <=> H2 + N2 + k_f = 50000000; + qf[220] *= k_f; + qr[220] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[34] - g_RT[47])); + // reaction 209: NNH + OH <=> H2O + N2 + k_f = 20000000; + qf[221] *= k_f; + qr[221] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[34] - g_RT[47])); + // reaction 210: CH3 + NNH <=> CH4 + N2 + k_f = 25000000; + qf[222] *= k_f; + qr[222] *= k_f * exp(-(g_RT[12] - g_RT[13] + g_RT[34] - g_RT[47])); + // reaction 211: H + NO + M <=> HNO + M + k_f = 44800000 * exp((-1.32) * logT - (372.380332695493) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[45] *= Corr * k_f; + qr[45] *= Corr * k_f * exp(-(g_RT[1] + g_RT[35] - g_RT[38])) * (refC); + // reaction 212: HNO + O <=> NO + OH + k_f = 25000000; + qf[223] *= k_f; + qr[223] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[35] + g_RT[38])); + // reaction 213: H + HNO <=> H2 + NO + k_f = 900000 * exp((0.72) * logT - (332.122999431115) * invT); + qf[224] *= k_f; + qr[224] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[35] + g_RT[38])); + // reaction 214: HNO + OH <=> H2O + NO + k_f = 13 * exp((1.9) * logT - (-478.055832514484) * invT); + qf[225] *= k_f; + qr[225] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[38])); + // reaction 215: HNO + O2 <=> HO2 + NO + k_f = 10000000 * exp(-(6541.81665546136) * invT); + qf[226] *= k_f; + qr[226] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[35] + g_RT[38])); + // reaction 216: CN + O <=> CO + N + k_f = 77000000; + qf[227] *= k_f; + qr[227] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[30] + g_RT[39])); + // reaction 217: CN + OH <=> H + NCO + k_f = 40000000; + qf[228] *= k_f; + qr[228] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[39] - g_RT[46])); + // reaction 218: CN + H2O <=> HCN + OH + k_f = 8000000 * exp(-(3753.99632690321) * invT); + qf[229] *= k_f; + qr[229] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[39] - g_RT[40])); + // reaction 219: CN + O2 <=> NCO + O + k_f = 6140000 * exp(-(-221.415332954077) * invT); + qf[230] *= k_f; + qr[230] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[39] - g_RT[46])); + // reaction 220: CN + H2 <=> H + HCN + k_f = 0.295 * exp((2.45) * logT - (1127.20533140257) * invT); + qf[231] *= k_f; + qr[231] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[39] - g_RT[40])); + // reaction 221: NCO + O <=> CO + NO + k_f = 23500000; + qf[232] *= k_f; + qr[232] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[35] + g_RT[46])); + // reaction 222: H + NCO <=> CO + NH + k_f = 54000000; + qf[233] *= k_f; + qr[233] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[31] + g_RT[46])); + // reaction 223: NCO + OH <=> CO + H + NO + k_f = 2500000; + qf[234] *= k_f; + qr[234] *= k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[14] - g_RT[35] + g_RT[46])) * + (refCinv); + // reaction 224: N + NCO <=> CO + N2 + k_f = 20000000; + qf[235] *= k_f; + qr[235] *= k_f * exp(-(-g_RT[14] + g_RT[30] + g_RT[46] - g_RT[47])); + // reaction 225: NCO + O2 <=> CO2 + NO + k_f = 2000000 * exp(-(10064.3333160944) * invT); + qf[236] *= k_f; + qr[236] *= k_f * exp(-(g_RT[3] - g_RT[15] - g_RT[35] + g_RT[46])); + // reaction 226: NCO + M <=> CO + N + M + k_f = 310000000 * exp(-(27198.8607867451) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[46] *= Corr * k_f; + qr[46] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[30] + g_RT[46])) * (refCinv); + // reaction 227: NCO + NO <=> CO + N2O + k_f = 190000000000 * exp((-1.52) * logT - (372.380332695493) * invT); + qf[237] *= k_f; + qr[237] *= k_f * exp(-(-g_RT[14] + g_RT[35] - g_RT[37] + g_RT[46])); + // reaction 228: NCO + NO <=> CO2 + N2 + k_f = 3800000000000 * exp((-2) * logT - (402.573332643776) * invT); + qf[238] *= k_f; + qr[238] *= k_f * exp(-(-g_RT[15] + g_RT[35] + g_RT[46] - g_RT[47])); + // reaction 229: HCN + M <=> CN + H + M + k_f = 1.04e+23 * exp((-3.3) * logT - (63707.2298908775) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[47] *= Corr * k_f; + qr[47] *= Corr * k_f * exp(-(-g_RT[1] - g_RT[39] + g_RT[40])) * (refCinv); + // reaction 230: HCN + O <=> H + NCO + k_f = 0.0203 * exp((2.64) * logT - (2506.0189957075) * invT); + qf[239] *= k_f; + qr[239] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[40] - g_RT[46])); + // reaction 231: HCN + O <=> CO + NH + k_f = 0.00507 * exp((2.64) * logT - (2506.0189957075) * invT); + qf[240] *= k_f; + qr[240] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[31] + g_RT[40])); + // reaction 232: HCN + O <=> CN + OH + k_f = 3910 * exp((1.58) * logT - (13385.5633104055) * invT); + qf[241] *= k_f; + qr[241] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[39] + g_RT[40])); + // reaction 233: HCN + OH <=> H + HOCN + k_f = 1.1 * exp((2.03) * logT - (6728.0068218091) * invT); + qf[242] *= k_f; + qr[242] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[44])); + // reaction 234: HCN + OH <=> H + HNCO + k_f = 0.0044 * exp((2.26) * logT - (3220.58666115021) * invT); + qf[243] *= k_f; + qr[243] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[45])); + // reaction 235: HCN + OH <=> CO + NH2 + k_f = 0.00016 * exp((2.56) * logT - (4528.94999224248) * invT); + qf[244] *= k_f; + qr[244] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[32] + g_RT[40])); + // reaction 236: H + HCN (+M) <=> H2CN (+M) + k_f = 33000000; + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = + Corr / k_f * 140000000000000 * exp(-3.4 * logT - (956.111665028967) * invT); + Corr = redP / (1. + redP); + qf[28] *= Corr * k_f; + qr[28] *= Corr * k_f * exp(-(g_RT[1] + g_RT[40] - g_RT[41])) * (refC); + // reaction 237: H2CN + N <=> CH2 + N2 + k_f = 60000000 * exp(-(201.286666321888) * invT); + qf[245] *= k_f; + qr[245] *= k_f * exp(-(-g_RT[10] + g_RT[30] + g_RT[41] - g_RT[47])); + // reaction 238: C + N2 <=> CN + N + k_f = 63000000 * exp(-(23158.0309603332) * invT); + qf[246] *= k_f; + qr[246] *= k_f * exp(-(g_RT[8] - g_RT[30] - g_RT[39] + g_RT[47])); + // reaction 239: CH + N2 <=> HCN + N + k_f = 3120 * exp((0.88) * logT - (10129.751482649) * invT); + qf[247] *= k_f; + qr[247] *= k_f * exp(-(g_RT[9] - g_RT[30] - g_RT[40] + g_RT[47])); + // reaction 240: CH + N2 (+M) <=> HCNN (+M) + k_f = 3100000 * exp((0.15) * logT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26]; + redP = + Corr / k_f * 13000000000000 * exp(-3.16 * logT - (372.380332695493) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.333) * exp(-T * 0.00425531914893617) + + 0.667 * exp(-T * 0.000472366556447804) + exp(-4536 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[20] *= Corr * k_f; + qr[20] *= Corr * k_f * exp(-(g_RT[9] - g_RT[42] + g_RT[47])) * (refC); + // reaction 241: CH2 + N2 <=> HCN + NH + k_f = 10000000 * exp(-(37238.0332695493) * invT); + qf[248] *= k_f; + qr[248] *= k_f * exp(-(g_RT[10] - g_RT[31] - g_RT[40] + g_RT[47])); + // reaction 242: CH2(S) + N2 <=> HCN + NH + k_f = 100000 * exp(-(32709.0832773068) * invT); + qf[249] *= k_f; + qr[249] *= k_f * exp(-(g_RT[11] - g_RT[31] - g_RT[40] + g_RT[47])); + // reaction 243: C + NO <=> CN + O + k_f = 19000000; + qf[250] *= k_f; + qr[250] *= k_f * exp(-(-g_RT[2] + g_RT[8] + g_RT[35] - g_RT[39])); + // reaction 244: C + NO <=> CO + N + k_f = 29000000; + qf[251] *= k_f; + qr[251] *= k_f * exp(-(g_RT[8] - g_RT[14] - g_RT[30] + g_RT[35])); + // reaction 245: CH + NO <=> HCN + O + k_f = 41000000; + qf[252] *= k_f; + qr[252] *= k_f * exp(-(-g_RT[2] + g_RT[9] + g_RT[35] - g_RT[40])); + // reaction 246: CH + NO <=> H + NCO + k_f = 16200000; + qf[253] *= k_f; + qr[253] *= k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[35] - g_RT[46])); + // reaction 247: CH + NO <=> HCO + N + k_f = 24600000; + qf[254] *= k_f; + qr[254] *= k_f * exp(-(g_RT[9] - g_RT[16] - g_RT[30] + g_RT[35])); + // reaction 248: CH2 + NO <=> H + HNCO + k_f = 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); + qf[255] *= k_f; + qr[255] *= k_f * exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[45])); + // reaction 249: CH2 + NO <=> HCN + OH + k_f = 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); + qf[256] *= k_f; + qr[256] *= k_f * exp(-(-g_RT[4] + g_RT[10] + g_RT[35] - g_RT[40])); + // reaction 250: CH2 + NO <=> H + HCNO + k_f = 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); + qf[257] *= k_f; + qr[257] *= k_f * exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[43])); + // reaction 251: CH2(S) + NO <=> H + HNCO + k_f = 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); + qf[258] *= k_f; + qr[258] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[45])); + // reaction 252: CH2(S) + NO <=> HCN + OH + k_f = 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); + qf[259] *= k_f; + qr[259] *= k_f * exp(-(-g_RT[4] + g_RT[11] + g_RT[35] - g_RT[40])); + // reaction 253: CH2(S) + NO <=> H + HCNO + k_f = 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); + qf[260] *= k_f; + qr[260] *= k_f * exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[43])); + // reaction 254: CH3 + NO <=> H2O + HCN + k_f = 96000000 * exp(-(14492.6399751759) * invT); + qf[261] *= k_f; + qr[261] *= k_f * exp(-(-g_RT[5] + g_RT[12] + g_RT[35] - g_RT[40])); + // reaction 255: CH3 + NO <=> H2CN + OH + k_f = 1000000 * exp(-(10944.9624812527) * invT); + qf[262] *= k_f; + qr[262] *= k_f * exp(-(-g_RT[4] + g_RT[12] + g_RT[35] - g_RT[41])); + // reaction 256: HCNN + O <=> CO + H + N2 + k_f = 22000000; + qf[263] *= k_f; + qr[263] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[14] + g_RT[42] - g_RT[47])) * + (refCinv); + // reaction 257: HCNN + O <=> HCN + NO + k_f = 2000000; + qf[264] *= k_f; + qr[264] *= k_f * exp(-(g_RT[2] - g_RT[35] - g_RT[40] + g_RT[42])); + // reaction 258: HCNN + O2 <=> HCO + N2 + O + k_f = 12000000; + qf[265] *= k_f; + qr[265] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[16] + g_RT[42] - g_RT[47])) * + (refCinv); + // reaction 259: HCNN + OH <=> H + HCO + N2 + k_f = 12000000; + qf[266] *= k_f; + qr[266] *= k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[16] + g_RT[42] - g_RT[47])) * + (refCinv); + // reaction 260: H + HCNN <=> CH2 + N2 + k_f = 100000000; + qf[267] *= k_f; + qr[267] *= k_f * exp(-(g_RT[1] - g_RT[10] + g_RT[42] - g_RT[47])); + // reaction 261: HNCO + O <=> CO2 + NH + k_f = 98 * exp((1.41) * logT - (4277.34165934012) * invT); + qf[268] *= k_f; + qr[268] *= k_f * exp(-(g_RT[2] - g_RT[15] - g_RT[31] + g_RT[45])); + // reaction 262: HNCO + O <=> CO + HNO + k_f = 150 * exp((1.57) * logT - (22141.5332954077) * invT); + qf[269] *= k_f; + qr[269] *= k_f * exp(-(g_RT[2] - g_RT[14] - g_RT[38] + g_RT[45])); + // reaction 263: HNCO + O <=> NCO + OH + k_f = 2.2 * exp((2.11) * logT - (5736.6699901738) * invT); + qf[270] *= k_f; + qr[270] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[46])); + // reaction 264: H + HNCO <=> CO + NH2 + k_f = 22.5 * exp((1.7) * logT - (1912.22333005793) * invT); + qf[271] *= k_f; + qr[271] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[45])); + // reaction 265: H + HNCO <=> H2 + NCO + k_f = 0.105 * exp((2.5) * logT - (6692.78165520277) * invT); + qf[272] *= k_f; + qr[272] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[45] - g_RT[46])); + // reaction 266: HNCO + OH <=> H2O + NCO + k_f = 33 * exp((1.5) * logT - (1811.57999689699) * invT); + qf[273] *= k_f; + qr[273] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[45] - g_RT[46])); + // reaction 267: HNCO + OH <=> CO2 + NH2 + k_f = 3.3 * exp((1.5) * logT - (1811.57999689699) * invT); + qf[274] *= k_f; + qr[274] *= k_f * exp(-(g_RT[4] - g_RT[15] - g_RT[32] + g_RT[45])); + // reaction 268: HNCO + M <=> CO + NH + M + k_f = 11800000000 * exp(-(42632.5159269759) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + qf[48] *= Corr * k_f; + qr[48] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[31] + g_RT[45])) * (refCinv); + // reaction 269: H + HCNO <=> H + HNCO + k_f = 2100000000 * exp((-0.69) * logT - (1434.16749754345) * invT); + qf[275] *= k_f; + qr[275] *= k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[43] - g_RT[45])); + // reaction 270: H + HCNO <=> HCN + OH + k_f = 270000 * exp((0.18) * logT - (1066.81933150601) * invT); + qf[276] *= k_f; + qr[276] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[40] + g_RT[43])); + // reaction 271: H + HCNO <=> CO + NH2 + k_f = 170000000 * exp((-0.75) * logT - (1454.29616417564) * invT); + qf[277] *= k_f; + qr[277] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[43])); + // reaction 272: H + HOCN <=> H + HNCO + k_f = 20 * exp((2) * logT - (1006.43333160944) * invT); + qf[278] *= k_f; + qr[278] *= k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[44] - g_RT[45])); + // reaction 273: HCCO + NO <=> CO + HCNO + k_f = 9000000; + qf[279] *= k_f; + qr[279] *= k_f * exp(-(-g_RT[14] + g_RT[27] + g_RT[35] - g_RT[43])); + // reaction 274: CH3 + N <=> H + H2CN + k_f = 610000000 * exp((-0.31) * logT - (145.932833083369) * invT); + qf[280] *= k_f; + qr[280] *= k_f * exp(-(-g_RT[1] + g_RT[12] + g_RT[30] - g_RT[41])); + // reaction 275: CH3 + N <=> H2 + HCN + k_f = 3700000 * exp((0.15) * logT - (-45.2894999224248) * invT); + qf[281] *= k_f; + qr[281] *= k_f * exp(-(-g_RT[0] + g_RT[12] + g_RT[30] - g_RT[40])); + // reaction 276: H + NH3 <=> H2 + NH2 + k_f = 0.54 * exp((2.4) * logT - (4989.3932414538) * invT); + qf[282] *= k_f; + qr[282] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[32] + g_RT[33])); + // reaction 277: NH3 + OH <=> H2O + NH2 + k_f = 50 * exp((1.6) * logT - (480.571915843507) * invT); + qf[283] *= k_f; + qr[283] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[32] + g_RT[33])); + // reaction 278: NH3 + O <=> NH2 + OH + k_f = 9.4 * exp((1.94) * logT - (3250.77966109849) * invT); + qf[284] *= k_f; + qr[284] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[32] + g_RT[33])); + // reaction 279: CO2 + NH <=> CO + HNO + k_f = 10000000 * exp(-(7221.15915429773) * invT); + qf[285] *= k_f; + qr[285] *= k_f * exp(-(-g_RT[14] + g_RT[15] + g_RT[31] - g_RT[38])); + // reaction 280: CN + NO2 <=> NCO + NO + k_f = 6160000000 * exp((-0.752) * logT - (173.609749702628) * invT); + qf[286] *= k_f; + qr[286] *= k_f * exp(-(-g_RT[35] + g_RT[36] + g_RT[39] - g_RT[46])); + // reaction 281: NCO + NO2 <=> CO2 + N2O + k_f = 3250000 * exp(-(-354.767749392327) * invT); + qf[287] *= k_f; + qr[287] *= k_f * exp(-(-g_RT[15] + g_RT[36] - g_RT[37] + g_RT[46])); + // reaction 282: CO2 + N <=> CO + NO + k_f = 3000000 * exp(-(5686.34832359333) * invT); + qf[288] *= k_f; + qr[288] *= k_f * exp(-(-g_RT[14] + g_RT[15] + g_RT[30] - g_RT[35])); + // reaction 283: CH3 + O => CO + H + H2 + k_f = 33700000; + qf[289] *= k_f; + qr[289] *= k_f * exp(-(-g_RT[0] - g_RT[1] + g_RT[2] + g_RT[12] - g_RT[14])) * + (refCinv); + // reaction 284: C2H4 + O <=> CH2CHO + H + k_f = 6.7 * exp((1.83) * logT - (110.707666477038) * invT); + qf[290] *= k_f; + qr[290] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[24] - g_RT[51])); + // reaction 285: C2H5 + O <=> CH3CHO + H + k_f = 109600000; + qf[291] *= k_f; + qr[291] *= k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[25] - g_RT[52])); + // reaction 286: HO2 + OH <=> H2O + O2 + k_f = 5000000000 * exp(-(8720.74481839579) * invT); + qf[292] *= k_f; + qr[292] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])); + // reaction 287: CH3 + OH => CH2O + H2 + k_f = 8000 * exp((0.5) * logT - (-883.145248487283) * invT); + qf[293] *= k_f; + qr[293] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[12] - g_RT[17])); + // reaction 288: CH + H2 (+M) <=> CH3 (+M) + k_f = 1970000 * exp((0.43) * logT - (-186.190166347746) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = + Corr / k_f * 48200000000000 * exp(-2.8 * logT - (296.897832824785) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.422) * exp(-T * 0.00819672131147541) + + 0.578 * exp(-T * 0.000394477317554241) + exp(-9365 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[21] *= Corr * k_f; + qr[21] *= Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[12])) * (refC); + // reaction 289: CH2 + O2 => CO2 + 2 H + k_f = 5800000 * exp(-(754.82499870708) * invT); + qf[294] *= k_f; + qr[294] *= k_f * exp(-(-2.000000 * g_RT[1] + g_RT[3] + g_RT[10] - g_RT[15])) * + (refCinv); + // reaction 290: CH2 + O2 <=> CH2O + O + k_f = 2400000 * exp(-(754.82499870708) * invT); + qf[295] *= k_f; + qr[295] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[10] - g_RT[17])); + // reaction 291: 2 CH2 => C2H2 + 2 H + k_f = 200000000 * exp(-(5529.84794052807) * invT); + qf[296] *= k_f; + qr[296] *= k_f * + exp(-(-2.000000 * g_RT[1] + 2.000000 * g_RT[10] - g_RT[22])) * + (refCinv); + // reaction 292: CH2(S) + H2O => CH2O + H2 + k_f = 68200 * exp((0.25) * logT - (-470.507582527413) * invT); + qf[297] *= k_f; + qr[297] *= k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[11] - g_RT[17])); + // reaction 293: C2H3 + O2 <=> CH2CHO + O + k_f = 303000 * exp((0.29) * logT - (5.53538332385192) * invT); + qf[298] *= k_f; + qr[298] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[23] - g_RT[51])); + // reaction 294: C2H3 + O2 <=> C2H2 + HO2 + k_f = 1.337 * exp((1.61) * logT - (-193.235199669012) * invT); + qf[299] *= k_f; + qr[299] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[22] + g_RT[23])); + // reaction 295: CH3CHO + O <=> CH2CHO + OH + k_f = 2920000 * exp(-(909.815731774933) * invT); + qf[300] *= k_f; + qr[300] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[51] + g_RT[52])); + // reaction 296: CH3CHO + O => CH3 + CO + OH + k_f = 2920000 * exp(-(909.815731774933) * invT); + qf[301] *= k_f; + qr[301] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[12] - g_RT[14] + g_RT[52])) * + (refCinv); + // reaction 297: CH3CHO + O2 => CH3 + CO + HO2 + k_f = 30100000 * exp(-(19700.9324662548) * invT); + qf[302] *= k_f; + qr[302] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[12] - g_RT[14] + g_RT[52])) * + (refCinv); + // reaction 298: CH3CHO + H <=> CH2CHO + H2 + k_f = 2050 * exp((1.16) * logT - (1210.23608126035) * invT); + qf[303] *= k_f; + qr[303] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[51] + g_RT[52])); + // reaction 299: CH3CHO + H => CH3 + CO + H2 + k_f = 2050 * exp((1.16) * logT - (1210.23608126035) * invT); + qf[304] *= k_f; + qr[304] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[12] - g_RT[14] + g_RT[52])) * + (refCinv); + // reaction 300: CH3CHO + OH => CH3 + CO + H2O + k_f = 23430 * exp((0.73) * logT - (-560.080149040653) * invT); + qf[305] *= k_f; + qr[305] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[12] - g_RT[14] + g_RT[52])) * + (refCinv); + // reaction 301: CH3CHO + HO2 => CH3 + CO + H2O2 + k_f = 3010000 * exp(-(5999.85230638967) * invT); + qf[306] *= k_f; + qr[306] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[12] - g_RT[14] + g_RT[52])) * + (refCinv); + // reaction 302: CH3CHO + CH3 => CH4 + CO + CH3 + k_f = 2.72 * exp((1.77) * logT - (2979.04266156394) * invT); + qf[49] *= k_f; + qr[49] *= k_f * exp(-(-g_RT[13] - g_RT[14] + g_RT[52])) * (refCinv); + // reaction 303: CH2CO + H (+M) <=> CH2CHO (+M) + k_f = 486500 * exp((0.422) * logT - (-883.145248487283) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 1.012e+30 * exp(-7.63 * logT - (1939.39703001139) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.535) * exp(-T * 0.00497512437810945) + + 0.465 * exp(-T * 0.000564015792442188) + exp(-5333 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[22] *= Corr * k_f; + qr[22] *= Corr * k_f * exp(-(g_RT[1] + g_RT[28] - g_RT[51])) * (refC); + // reaction 304: CH2CHO + O => CH2 + CO2 + H + k_f = 150000000; + qf[307] *= k_f; + qr[307] *= k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[10] - g_RT[15] + g_RT[51])) * + (refCinv); + // reaction 305: CH2CHO + O2 => CH2O + CO + OH + k_f = 18100; + qf[308] *= k_f; + qr[308] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[14] - g_RT[17] + g_RT[51])) * + (refCinv); + // reaction 306: CH2CHO + O2 => 2 HCO + OH + k_f = 23500; + qf[309] *= k_f; + qr[309] *= k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[16] + g_RT[51])) * + (refCinv); + // reaction 307: CH2CHO + H <=> CH3 + HCO + k_f = 22000000; + qf[310] *= k_f; + qr[310] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[16] + g_RT[51])); + // reaction 308: CH2CHO + H <=> CH2CO + H2 + k_f = 11000000; + qf[311] *= k_f; + qr[311] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[28] + g_RT[51])); + // reaction 309: CH2CHO + OH <=> CH2CO + H2O + k_f = 12000000; + qf[312] *= k_f; + qr[312] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[28] + g_RT[51])); + // reaction 310: CH2CHO + OH <=> CH2OH + HCO + k_f = 30100000; + qf[313] *= k_f; + qr[313] *= k_f * exp(-(g_RT[4] - g_RT[16] - g_RT[18] + g_RT[51])); + // reaction 311: C2H5 + CH3 (+M) <=> C3H8 (+M) + k_f = 9430000; + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 2.71e+62 * exp(-16.82 * logT - (6574.52573873866) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.8473) * exp(-T * 0.00343642611683849) + + 0.1527 * exp(-T * 0.000364697301239971) + exp(-7748 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[23] *= Corr * k_f; + qr[23] *= Corr * k_f * exp(-(g_RT[12] + g_RT[25] - g_RT[50])) * (refC); + // reaction 312: C3H8 + O <=> C3H7 + OH + k_f = 0.193 * exp((2.68) * logT - (1869.95313013034) * invT); + qf[314] *= k_f; + qr[314] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[49] + g_RT[50])); + // reaction 313: C3H8 + H <=> C3H7 + H2 + k_f = 1.32 * exp((2.54) * logT - (3399.73179417669) * invT); + qf[315] *= k_f; + qr[315] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[49] + g_RT[50])); + // reaction 314: C3H8 + OH <=> C3H7 + H2O + k_f = 31.6 * exp((1.8) * logT - (470.004365861608) * invT); + qf[316] *= k_f; + qr[316] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[49] + g_RT[50])); + // reaction 315: C3H7 + H2O2 <=> C3H8 + HO2 + k_f = 0.000378 * exp((2.72) * logT - (754.82499870708) * invT); + qf[317] *= k_f; + qr[317] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[49] - g_RT[50])); + // reaction 316: C3H8 + CH3 <=> C3H7 + CH4 + k_f = 9.03e-07 * exp((3.65) * logT - (3600.01202716696) * invT); + qf[318] *= k_f; + qr[318] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[49] + g_RT[50])); + // reaction 317: C2H4 + CH3 (+M) <=> C3H7 (+M) + k_f = 2.55 * exp((1.6) * logT - (2868.3349950869) * invT); + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 3e+51 * exp(-14.6 * logT - (9143.44681767176) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.8106) * exp(-T * 0.0036101083032491) + + 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[24] *= Corr * k_f; + qr[24] *= Corr * k_f * exp(-(g_RT[12] + g_RT[24] - g_RT[49])) * (refC); + // reaction 318: C3H7 + O <=> C2H5 + CH2O + k_f = 96400000; + qf[319] *= k_f; + qr[319] *= k_f * exp(-(g_RT[2] - g_RT[17] - g_RT[25] + g_RT[49])); + // reaction 319: C3H7 + H (+M) <=> C3H8 (+M) + k_f = 36130000; + Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + sc[15] + + (2) * sc[26] + (-0.3) * sc[48]; + redP = Corr / k_f * 4.42e+49 * exp(-13.545 * logT - (5715.0316735442) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.685) * exp(-T * 0.002710027100271) + + 0.315 * exp(-T * 0.00030441400304414) + exp(-6667 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[25] *= Corr * k_f; + qr[25] *= Corr * k_f * exp(-(g_RT[1] + g_RT[49] - g_RT[50])) * (refC); + // reaction 320: C3H7 + H <=> C2H5 + CH3 + k_f = 4.06 * exp((2.19) * logT - (447.8628325662) * invT); + qf[320] *= k_f; + qr[320] *= k_f * exp(-(g_RT[1] - g_RT[12] - g_RT[25] + g_RT[49])); + // reaction 321: C3H7 + OH <=> C2H5 + CH2OH + k_f = 24100000; + qf[321] *= k_f; + qr[321] *= k_f * exp(-(g_RT[4] - g_RT[18] - g_RT[25] + g_RT[49])); + // reaction 322: C3H7 + HO2 <=> C3H8 + O2 + k_f = 25500 * exp((0.255) * logT - (-474.533315853851) * invT); + qf[322] *= k_f; + qr[322] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[49] - g_RT[50])); + // reaction 323: C3H7 + HO2 => C2H5 + CH2O + OH + k_f = 24100000; + qf[323] *= k_f; + qr[323] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[17] - g_RT[25] + g_RT[49])) * + (refCinv); + // reaction 324: C3H7 + CH3 <=> 2 C2H5 + k_f = 19270000 * exp((-0.32) * logT); + qf[324] *= k_f; + qr[324] *= k_f * exp(-(g_RT[12] - 2.000000 * g_RT[25] + g_RT[49])); +} + +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) +{ + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + const amrex::Real refC = 101325 / 8.31446 * invT; + const amrex::Real refCinv = 1 / refC; + + for (int i = 0; i < 53; ++i) { + wdot[i] = 0.0; + } + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 53; ++i) { + mixture += sc[i]; + } + + // compute the Gibbs free energy + amrex::Real g_RT[53]; + gibbs(g_RT, T); + + { + // reaction 49: CH2 + H (+M) <=> CH3 (+M) + const amrex::Real k_f = 600000000; + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = Corr / k_f * 104000000000000 * + exp(-2.76 * logT - 805.146665287552 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.438 * exp(-T * 0.010989010989011) + + 0.562 * exp(-T * 0.000171350239890336) + exp(-8552 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[10]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[10] - g_RT[12])) * (refC) * (sc[12]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[10] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 51: CH3 + H (+M) <=> CH4 (+M) + const amrex::Real k_f = + 13900000000 * exp((-0.534) * logT - (269.72413287133) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + (2) * sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 2.62e+21 * exp(-4.76 * logT - 1227.84866456352 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.217 * exp(-T * 0.0135135135135135) + + 0.783 * exp(-T * 0.000340020401224073) + exp(-6964 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[12]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[12] - g_RT[13])) * (refC) * (sc[13]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[12] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 53: H + HCO (+M) <=> CH2O (+M) + const amrex::Real k_f = + 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 2470000000000 * exp(-2.57 * logT - 213.867082967006 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2176 * exp(-T * 0.003690036900369) + + 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[16]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[16] - g_RT[17])) * (refC) * (sc[17]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[16] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 55: CH2O + H (+M) <=> CH2OH (+M) + const amrex::Real k_f = + 540000 * exp((0.454) * logT - (1811.57999689699) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 1.27e+20 * exp(-4.82 * logT - 3286.00482770482 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2813 * exp(-T * 0.00970873786407767) + + 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[17]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[18])) * (refC) * (sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + } + + { + // reaction 56: CH2O + H (+M) <=> CH3O (+M) + const amrex::Real k_f = + 540000 * exp((0.454) * logT - (1308.36333109227) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 2.2e+18 * exp(-4.8 * logT - 2797.88466187424 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.242 * exp(-T * 0.0106382978723404) + + 0.758 * exp(-T * 0.000643086816720257) + exp(-4200 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[17]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[17] - g_RT[19])) * (refC) * (sc[19]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[17] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 58: CH2OH + H (+M) <=> CH3OH (+M) + const amrex::Real k_f = + 1055000 * exp((0.5) * logT - (43.2766332592059) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 4.36e+19 * exp(-4.65 * logT - 2556.34066228798 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4 * exp(-T * 0.01) + 0.6 * exp(-T * 1.11111111111111e-05) + + exp(-10000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[18]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[18] - g_RT[20])) * (refC) * (sc[20]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[18] -= qdot; + wdot[20] += qdot; + } + + { + // reaction 62: CH3O + H (+M) <=> CH3OH (+M) + const amrex::Real k_f = + 2430000 * exp((0.515) * logT - (25.160833290236) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 4.66e+29 * exp(-7.44 * logT - 7085.29065453045 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3 * exp(-T * 0.01) + 0.7 * exp(-T * 1.11111111111111e-05) + + exp(-10000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[19]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[19] - g_RT[20])) * (refC) * (sc[20]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + } + + { + // reaction 69: C2H + H (+M) <=> C2H2 (+M) + const amrex::Real k_f = 100000000000 * exp((-1) * logT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 3.75e+21 * exp(-4.8 * logT - 956.111665028967 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3536 * exp(-T * 0.00757575757575758) + + 0.6464 * exp(-T * 0.000760456273764259) + exp(-5566 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[21]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[21] - g_RT[22])) * (refC) * (sc[22]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[21] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 70: C2H2 + H (+M) <=> C2H3 (+M) + const amrex::Real k_f = 5600000 * exp(-(1207.71999793133) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 3.8e+28 * exp(-7.27 * logT - 3633.22432711008 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2493 * exp(-T * 0.0101522842639594) + + 0.7507 * exp(-T * 0.000768049155145929) + exp(-4167 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[22]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[22] - g_RT[23])) * (refC) * (sc[23]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[22] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 71: C2H3 + H (+M) <=> C2H4 (+M) + const amrex::Real k_f = + 6080000 * exp((0.27) * logT - (140.900666425322) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.67933047167 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.218 * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[23]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[23] - g_RT[24])) * (refC) * (sc[24]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[23] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 73: C2H4 + H (+M) <=> C2H5 (+M) + const amrex::Real k_f = + 540000 * exp((0.454) * logT - (915.85433176459) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 6e+29 * exp(-7.62 * logT - 3507.4201606589 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.0247000000000001 * exp(-T * 0.00476190476190476) + + 0.9753 * exp(-T * 0.00101626016260163) + exp(-4374 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[24]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[24] - g_RT[25])) * (refC) * (sc[25]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[24] -= qdot; + wdot[25] += qdot; + } + + { + // reaction 75: C2H5 + H (+M) <=> C2H6 (+M) + const amrex::Real k_f = + 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3364.00341090455 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.1578 * exp(-T * 0.008) + 0.8422 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[25]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[25] - g_RT[26])) * (refC) * (sc[26]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[25] -= qdot; + wdot[26] += qdot; + } + + { + // reaction 82: CO + H2 (+M) <=> CH2O (+M) + const amrex::Real k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 5.07e+15 * exp(-3.42 * logT - 42446.3257606281 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.0679999999999999 * exp(-T * 0.0050761421319797) + + 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[14] - g_RT[17])) * (refC) * (sc[17]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[14] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 84: 2 OH (+M) <=> H2O2 (+M) + const amrex::Real k_f = 74000000 * exp((-0.37) * logT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 2300000 * exp(-0.9 * logT - -855.468331868023 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2654 * exp(-T * 0.0106382978723404) + + 0.7346 * exp(-T * 0.000569476082004556) + exp(-5182 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[4] * sc[4])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[7])) * (refC) * (sc[7]); + const amrex::Real qdot = qf - qr; + wdot[4] -= 2.000000 * qdot; + wdot[7] += qdot; + } + + { + // reaction 94: CH3 + OH (+M) <=> CH3OH (+M) + const amrex::Real k_f = + 2790000000000 * exp((-1.43) * logT - (669.278165520277) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 4e+24 * exp(-5.92 * logT - 1580.10033062682 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.588 * exp(-T * 0.00512820512820513) + + 0.412 * exp(-T * 0.000169491525423729) + exp(-6394 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[4] * sc[12]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[4] + g_RT[12] - g_RT[20])) * (refC) * (sc[20]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[12] -= qdot; + wdot[20] += qdot; + } + + { + // reaction 130: CH + CO (+M) <=> HCCO (+M) + const amrex::Real k_f = 50000000; + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 2.69e+16 * exp(-3.74 * logT - 974.227464997937 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4243 * exp(-T * 0.00421940928270042) + + 0.5757 * exp(-T * 0.000605326876513317) + exp(-5069 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[9] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[9] + g_RT[14] - g_RT[27])) * (refC) * (sc[27]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[14] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 139: CH2 + CO (+M) <=> CH2CO (+M) + const amrex::Real k_f = + 810000 * exp((0.5) * logT - (2269.50716277929) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.32224388449 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4093 * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[10] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[10] + g_RT[14] - g_RT[28])) * (refC) * (sc[28]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[14] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 146: CH2(S) + H2O (+M) <=> CH3OH (+M) + const amrex::Real k_f = + 482000000000 * exp((-1.16) * logT - (576.183082346404) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 1.88e+26 * exp(-6.36 * logT - 2536.21199565579 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.3973 * exp(-T * 0.00480769230769231) + + 0.6027 * exp(-T * 0.000254971953085161) + exp(-10180 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[5] * sc[11]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[5] + g_RT[11] - g_RT[20])) * (refC) * (sc[20]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[11] -= qdot; + wdot[20] += qdot; + } + + { + // reaction 157: 2 CH3 (+M) <=> C2H6 (+M) + const amrex::Real k_f = + 67700000000 * exp((-1.18) * logT - (329.103699436287) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 3.4e+29 * exp(-7.03 * logT - 1389.88443095264 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.381 * exp(-T * 0.0136612021857923) + + 0.619 * exp(-T * 0.000847457627118644) + exp(-9999 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[12] * sc[12])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[12] - g_RT[26])) * (refC) * (sc[26]); + const amrex::Real qdot = qf - qr; + wdot[12] -= 2.000000 * qdot; + wdot[26] += qdot; + } + + { + // reaction 173: C2H4 (+M) <=> C2H2 + H2 (+M) + const amrex::Real k_f = + 8000000000000 * exp((0.44) * logT - (43664.1100918755) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 1.58e+45 * exp(-9.3 * logT - 49214.5899157016 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2655 * exp(-T * 0.00555555555555556) + + 0.7345 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[24]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] - g_RT[22] + g_RT[24])) * + (refCinv) * (sc[0] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[22] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 240: CH + N2 (+M) <=> HCNN (+M) + const amrex::Real k_f = 3100000 * exp((0.15) * logT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26]; + const amrex::Real redP = + Corr / k_f * 13000000000000 * exp(-3.16 * logT - 372.380332695493 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.333 * exp(-T * 0.00425531914893617) + + 0.667 * exp(-T * 0.000472366556447804) + exp(-4536 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[9] * sc[47]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[9] - g_RT[42] + g_RT[47])) * (refC) * (sc[42]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[42] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 288: CH + H2 (+M) <=> CH3 (+M) + const amrex::Real k_f = + 1970000 * exp((0.43) * logT - (-186.190166347746) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 48200000000000 * exp(-2.8 * logT - 296.897832824785 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.422 * exp(-T * 0.00819672131147541) + + 0.578 * exp(-T * 0.000394477317554241) + exp(-9365 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[9]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[12])) * (refC) * (sc[12]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[9] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 303: CH2CO + H (+M) <=> CH2CHO (+M) + const amrex::Real k_f = + 486500 * exp((0.422) * logT - (-883.145248487283) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 1.012e+30 * exp(-7.63 * logT - 1939.39703001139 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.535 * exp(-T * 0.00497512437810945) + + 0.465 * exp(-T * 0.000564015792442188) + exp(-5333 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[28]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[28] - g_RT[51])) * (refC) * (sc[51]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[28] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 311: C2H5 + CH3 (+M) <=> C3H8 (+M) + const amrex::Real k_f = 9430000; + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 2.71e+62 * exp(-16.82 * logT - 6574.52573873866 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.8473 * exp(-T * 0.00343642611683849) + + 0.1527 * exp(-T * 0.000364697301239971) + exp(-7748 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[12] * sc[25]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[12] + g_RT[25] - g_RT[50])) * (refC) * (sc[50]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[25] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 317: C2H4 + CH3 (+M) <=> C3H7 (+M) + const amrex::Real k_f = 2.55 * exp((1.6) * logT - (2868.3349950869) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 3e+51 * exp(-14.6 * logT - 9143.44681767176 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.8106 * exp(-T * 0.0036101083032491) + + 0.1894 * exp(-T * 0.000114311842706904) + exp(-7891 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[12] * sc[24]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[12] + g_RT[24] - g_RT[49])) * (refC) * (sc[49]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[24] -= qdot; + wdot[49] += qdot; + } + + { + // reaction 319: C3H7 + H (+M) <=> C3H8 (+M) + const amrex::Real k_f = 36130000; + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 4.42e+49 * exp(-13.545 * logT - 5715.0316735442 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.685 * exp(-T * 0.002710027100271) + + 0.315 * exp(-T * 0.00030441400304414) + exp(-6667 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[49]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[49] - g_RT[50])) * (refC) * (sc[50]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[49] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 11: CO + O (+M) <=> CO2 (+M) + const amrex::Real k_f = 18000 * exp(-(1200.17174794426) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[3] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + (2.5) * sc[15] + (2) * sc[26] + + (-0.5) * sc[48]; + const amrex::Real redP = Corr / k_f * 602 * exp(-1509.64999741416 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[2] * sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[14] - g_RT[15])) * (refC) * (sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 184: N2O (+M) <=> N2 + O (+M) + const amrex::Real k_f = 79100000000 * exp(-(28190.1976183804) * invT); + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.375) * sc[48]; + const amrex::Real redP = + Corr / k_f * 637000000 * exp(-28502.1919511793 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[37]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[2] + g_RT[37] - g_RT[47])) * + (refCinv) * (sc[2] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[37] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 236: H + HCN (+M) <=> H2CN (+M) + const amrex::Real k_f = 33000000; + amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + (0.5) * sc[14] + + sc[15] + (2) * sc[26] + (-0.3) * sc[48]; + const amrex::Real redP = + Corr / k_f * 140000000000000 * exp(-3.4 * logT - 956.111665028967 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[1] * sc[40]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[40] - g_RT[41])) * (refC) * (sc[41]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[40] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 0: 2 O + M <=> O2 + M + const amrex::Real k_f = 120000 * exp((-1) * logT); + const amrex::Real Corr = mixture + (1.4) * sc[0] + (14.4) * sc[5] + sc[13] + + (0.75) * sc[14] + (2.6) * sc[15] + (2) * sc[26] + + (-0.17) * sc[48]; + const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC) * (sc[3]); + const amrex::Real qdot = qf - qr; + wdot[2] -= 2.000000 * qdot; + wdot[3] += qdot; + } + + { + // reaction 1: H + O + M <=> OH + M + const amrex::Real k_f = 500000 * exp((-1) * logT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[2]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[2] - g_RT[4])) * (refC) * (sc[4]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + } + + { + // reaction 32: H + O2 + M <=> HO2 + M + const amrex::Real k_f = 2800000 * exp((-0.86) * logT); + const amrex::Real Corr = mixture + (-1) * sc[3] + (-1) * sc[5] + + (-0.25) * sc[14] + (0.5) * sc[15] + + (0.5) * sc[26] + (-1) * sc[47] + (-1) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[3]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[6]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + } + + { + // reaction 33: H + O2 + O2 <=> HO2 + O2 + const amrex::Real k_f = 20800000 * exp((-1.24) * logT); + const amrex::Real qf = k_f * (sc[1] * (sc[3] * sc[3])); + const amrex::Real qr = + k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[3] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + } + + { + // reaction 34: H + O2 + H2O <=> HO2 + H2O + const amrex::Real k_f = 11260000 * exp((-0.76) * logT); + const amrex::Real qf = k_f * (sc[1] * sc[3] * sc[5]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[5] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + } + + { + // reaction 35: H + O2 + N2 <=> HO2 + N2 + const amrex::Real k_f = 26000000 * exp((-1.24) * logT); + const amrex::Real qf = k_f * (sc[1] * sc[3] * sc[47]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[6] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + } + + { + // reaction 36: H + O2 + AR <=> HO2 + AR + const amrex::Real k_f = 700000 * exp((-0.8) * logT); + const amrex::Real qf = k_f * (sc[1] * sc[3] * sc[48]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] + g_RT[3] - g_RT[6])) * (refC) * (sc[6] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + } + + { + // reaction 38: 2 H + M <=> H2 + M + const amrex::Real k_f = 1000000 * exp((-1) * logT); + const amrex::Real Corr = mixture + (-1) * sc[0] + (-1) * sc[5] + sc[13] + + (-1) * sc[15] + (2) * sc[26] + (-0.37) * sc[48]; + const amrex::Real qf = Corr * k_f * ((sc[1] * sc[1])); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * (sc[0]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= 2.000000 * qdot; + } + + { + // reaction 39: 2 H + H2 <=> H2 + H2 + const amrex::Real k_f = 90000 * exp((-0.6) * logT); + const amrex::Real qf = k_f * (sc[0] * (sc[1] * sc[1])); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * ((sc[0] * sc[0])); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= 2.000000 * qdot; + } + + { + // reaction 40: 2 H + H2O <=> H2 + H2O + const amrex::Real k_f = 60000000 * exp((-1.25) * logT); + const amrex::Real qf = k_f * ((sc[1] * sc[1]) * sc[5]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * (sc[0] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= 2.000000 * qdot; + } + + { + // reaction 41: 2 H + CO2 <=> H2 + CO2 + const amrex::Real k_f = 550000000 * exp((-2) * logT); + const amrex::Real qf = k_f * ((sc[1] * sc[1]) * sc[15]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[1])) * (refC) * (sc[0] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= 2.000000 * qdot; + } + + { + // reaction 42: H + OH + M <=> H2O + M + const amrex::Real k_f = 22000000000 * exp((-2) * logT); + const amrex::Real Corr = mixture + (-0.27) * sc[0] + (2.65) * sc[5] + + sc[13] + (2) * sc[26] + (-0.62) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[4]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[4] - g_RT[5])) * (refC) * (sc[5]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + } + + { + // reaction 165: HCO + H2O <=> CO + H + H2O + const amrex::Real k_f = + 1500000000000 * exp((-1) * logT - (8554.68331868023) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[16]); + const amrex::Real qr = k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * + (refCinv) * (sc[1] * sc[5] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 166: HCO + M <=> CO + H + M + const amrex::Real k_f = + 187000000000 * exp((-1) * logT - (8554.68331868023) * invT); + const amrex::Real Corr = mixture + sc[0] + (-1) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26]; + const amrex::Real qf = Corr * k_f * (sc[16]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] - g_RT[14] + g_RT[16])) * + (refCinv) * (sc[1] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 186: NO + O + M <=> NO2 + M + const amrex::Real k_f = 106000000 * exp((-1.41) * logT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[2] * sc[35]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[35] - g_RT[36])) * (refC) * (sc[36]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[35] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 204: NNH + M <=> H + N2 + M + const amrex::Real k_f = + 130000000 * exp((-0.11) * logT - (2506.0189957075) * invT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[34]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * + (refCinv) * (sc[1] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 211: H + NO + M <=> HNO + M + const amrex::Real k_f = + 44800000 * exp((-1.32) * logT - (372.380332695493) * invT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[35]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[35] - g_RT[38])) * (refC) * (sc[38]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[35] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 226: NCO + M <=> CO + N + M + const amrex::Real k_f = 310000000 * exp(-(27198.8607867451) * invT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[46]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[14] - g_RT[30] + g_RT[46])) * (refCinv) * + (sc[14] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[30] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 229: HCN + M <=> CN + H + M + const amrex::Real k_f = + 1.04e+23 * exp((-3.3) * logT - (63707.2298908775) * invT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[40]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] - g_RT[39] + g_RT[40])) * + (refCinv) * (sc[1] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[39] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 268: HNCO + M <=> CO + NH + M + const amrex::Real k_f = 11800000000 * exp(-(42632.5159269759) * invT); + const amrex::Real Corr = mixture + sc[0] + (5) * sc[5] + sc[13] + + (0.5) * sc[14] + sc[15] + (2) * sc[26] + + (-0.3) * sc[48]; + const amrex::Real qf = Corr * k_f * (sc[45]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[14] - g_RT[31] + g_RT[45])) * (refCinv) * + (sc[14] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[31] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 302: CH3CHO + CH3 => CH4 + CO + CH3 + const amrex::Real k_f = + 2.72 * exp((1.77) * logT - (2979.04266156394) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[13] += qdot; + wdot[14] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 2: H2 + O <=> H + OH + const amrex::Real k_f = + 0.0387 * exp((2.7) * logT - (3150.13632793755) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[2]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[2] - g_RT[4])) * (sc[1] * sc[4]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + } + + { + // reaction 3: HO2 + O <=> O2 + OH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[2] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6])) * (sc[3] * sc[4]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 4: H2O2 + O <=> HO2 + OH + const amrex::Real k_f = 9.63 * exp((2) * logT - (2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[7]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[6] + g_RT[7])) * (sc[4] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 5: CH + O <=> CO + H + const amrex::Real k_f = 57000000; + const amrex::Real qf = k_f * (sc[2] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[9] - g_RT[14])) * (sc[1] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[9] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 6: CH2 + O <=> H + HCO + const amrex::Real k_f = 80000000; + const amrex::Real qf = k_f * (sc[2] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[10] - g_RT[16])) * (sc[1] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[10] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 7: CH2(S) + O <=> CO + H2 + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[2] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[11] - g_RT[14])) * (sc[0] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[11] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 8: CH2(S) + O <=> H + HCO + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[2] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[11] - g_RT[16])) * (sc[1] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[11] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 9: CH3 + O <=> CH2O + H + const amrex::Real k_f = 50600000; + const amrex::Real qf = k_f * (sc[2] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[12] - g_RT[17])) * (sc[1] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[12] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 10: CH4 + O <=> CH3 + OH + const amrex::Real k_f = + 1020 * exp((1.5) * logT - (4327.66332592059) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[12] + g_RT[13])) * (sc[4] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 12: HCO + O <=> CO + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[14] + g_RT[16])) * (sc[4] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 13: HCO + O <=> CO2 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[16]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[15] + g_RT[16])) * (sc[1] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[15] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 14: CH2O + O <=> HCO + OH + const amrex::Real k_f = 39000000 * exp(-(1781.38699694871) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[16] + g_RT[17])) * (sc[4] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 15: CH2OH + O <=> CH2O + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[2] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[18])) * (sc[4] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 16: CH3O + O <=> CH2O + OH + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[2] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[17] + g_RT[19])) * (sc[4] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 17: CH3OH + O <=> CH2OH + OH + const amrex::Real k_f = + 0.388 * exp((2.5) * logT - (1559.97166399463) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[18] + g_RT[20])) * (sc[4] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[18] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 18: CH3OH + O <=> CH3O + OH + const amrex::Real k_f = 0.13 * exp((2.5) * logT - (2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[19] + g_RT[20])) * (sc[4] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 19: C2H + O <=> CH + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[2] * sc[21]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[14] + g_RT[21])) * (sc[9] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[14] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 20: C2H2 + O <=> H + HCCO + const amrex::Real k_f = 13.5 * exp((2) * logT - (956.111665028967) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[22]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[22] - g_RT[27])) * (sc[1] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[22] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 21: C2H2 + O <=> C2H + OH + const amrex::Real k_f = + 46000000000000 * exp((-1.41) * logT - (14568.1224750466) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[21] + g_RT[22])) * (sc[4] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[21] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 22: C2H2 + O <=> CH2 + CO + const amrex::Real k_f = 6.94 * exp((2) * logT - (956.111665028967) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[22]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] - g_RT[14] + g_RT[22])) * + (sc[10] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[14] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 23: C2H3 + O <=> CH2CO + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[23]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[23] - g_RT[28])) * (sc[1] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[23] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 24: C2H4 + O <=> CH3 + HCO + const amrex::Real k_f = + 12.5 * exp((1.83) * logT - (110.707666477038) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[24]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[12] - g_RT[16] + g_RT[24])) * + (sc[12] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[12] += qdot; + wdot[16] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 25: C2H5 + O <=> CH2O + CH3 + const amrex::Real k_f = 22400000; + const amrex::Real qf = k_f * (sc[2] * sc[25]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[12] - g_RT[17] + g_RT[25])) * + (sc[12] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[12] += qdot; + wdot[17] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 26: C2H6 + O <=> C2H5 + OH + const amrex::Real k_f = + 89.8 * exp((1.92) * logT - (2863.30282842885) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[26]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[25] + g_RT[26])) * (sc[4] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 27: HCCO + O <=> 2 CO + H + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[2] * sc[27]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - 2.000000 * g_RT[14] + g_RT[27])) * + (refCinv) * (sc[1] * (sc[14] * sc[14])); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[14] += 2.000000 * qdot; + wdot[27] -= qdot; + } + + { + // reaction 28: CH2CO + O <=> HCCO + OH + const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[28]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[27] + g_RT[28])) * (sc[4] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 29: CH2CO + O <=> CH2 + CO2 + const amrex::Real k_f = 1750000 * exp(-(679.342498836372) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[10] - g_RT[15] + g_RT[28])) * + (sc[10] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[15] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 30: CO + O2 <=> CO2 + O + const amrex::Real k_f = 2500000 * exp(-(24053.7566254656) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[14] - g_RT[15])) * (sc[2] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 31: CH2O + O2 <=> HCO + HO2 + const amrex::Real k_f = 100000000 * exp(-(20128.6666321888) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[16] + g_RT[17])) * (sc[6] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 37: H + O2 <=> O + OH + const amrex::Real k_f = + 26500000000 * exp((-0.6707) * logT - (8575.31520197823) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[3]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] + g_RT[3] - g_RT[4])) * (sc[2] * sc[4]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + } + + { + // reaction 43: H + HO2 <=> H2O + O + const amrex::Real k_f = 3970000 * exp(-(337.658382754967) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[2] - g_RT[5] + g_RT[6])) * (sc[2] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[2] += qdot; + wdot[5] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 44: H + HO2 <=> H2 + O2 + const amrex::Real k_f = 44800000 * exp(-(537.435399079441) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[6]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[3] + g_RT[6])) * (sc[0] * sc[3]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 45: H + HO2 <=> 2 OH + const amrex::Real k_f = 84000000 * exp(-(319.542582785997) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[6]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - 2.000000 * g_RT[4] + g_RT[6])) * ((sc[4] * sc[4])); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += 2.000000 * qdot; + wdot[6] -= qdot; + } + + { + // reaction 46: H + H2O2 <=> H2 + HO2 + const amrex::Real k_f = 12.1 * exp((2) * logT - (2616.72666218454) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[7]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[6] + g_RT[7])) * (sc[0] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 47: H + H2O2 <=> H2O + OH + const amrex::Real k_f = 10000000 * exp(-(1811.57999689699) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[7]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[5] + g_RT[7])) * (sc[4] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[5] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 48: CH + H <=> C + H2 + const amrex::Real k_f = 165000000; + const amrex::Real qf = k_f * (sc[1] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[8] + g_RT[9])) * (sc[0] * sc[8]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[8] += qdot; + wdot[9] -= qdot; + } + + { + // reaction 50: CH2(S) + H <=> CH + H2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[1] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[11])) * (sc[0] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[11] -= qdot; + } + + { + // reaction 52: CH4 + H <=> CH3 + H2 + const amrex::Real k_f = + 660 * exp((1.62) * logT - (5454.86865732316) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[12] + g_RT[13])) * (sc[0] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 54: H + HCO <=> CO + H2 + const amrex::Real k_f = 73400000; + const amrex::Real qf = k_f * (sc[1] * sc[16]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[14] + g_RT[16])) * (sc[0] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 57: CH2O + H <=> H2 + HCO + const amrex::Real k_f = + 57.4 * exp((1.9) * logT - (1379.82009763654) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[17]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[16] + g_RT[17])) * (sc[0] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 59: CH2OH + H <=> CH2O + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[1] * sc[18]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[18])) * (sc[0] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 60: CH2OH + H <=> CH3 + OH + const amrex::Real k_f = + 165000 * exp((0.65) * logT - (-142.91353308854) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[18])) * (sc[4] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[12] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 61: CH2OH + H <=> CH2(S) + H2O + const amrex::Real k_f = + 32800000 * exp((-0.09) * logT - (306.962166140879) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[18])) * (sc[5] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 63: CH3O + H <=> CH2OH + H + const amrex::Real k_f = + 41.5 * exp((1.63) * logT - (968.188865008281) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[18] + g_RT[19])) * (sc[1] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[1] += qdot; + wdot[18] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 64: CH3O + H <=> CH2O + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[1] * sc[19]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[19])) * (sc[0] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 65: CH3O + H <=> CH3 + OH + const amrex::Real k_f = + 1500000 * exp((0.5) * logT - (-55.3538332385192) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[12] + g_RT[19])) * (sc[4] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[12] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 66: CH3O + H <=> CH2(S) + H2O + const amrex::Real k_f = + 262000000 * exp((-0.23) * logT - (538.44183241105) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[5] - g_RT[11] + g_RT[19])) * (sc[5] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 67: CH3OH + H <=> CH2OH + H2 + const amrex::Real k_f = 17 * exp((2.1) * logT - (2450.66516246898) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[18] + g_RT[20])) * (sc[0] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[18] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 68: CH3OH + H <=> CH3O + H2 + const amrex::Real k_f = 4.2 * exp((2.1) * logT - (2450.66516246898) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[20]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[19] + g_RT[20])) * (sc[0] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 72: C2H3 + H <=> C2H2 + H2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[1] * sc[23]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[22] + g_RT[23])) * (sc[0] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 74: C2H4 + H <=> C2H3 + H2 + const amrex::Real k_f = + 1.325 * exp((2.53) * logT - (6159.37198944977) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[24]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[23] + g_RT[24])) * (sc[0] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 76: C2H5 + H <=> C2H4 + H2 + const amrex::Real k_f = 2000000; + const amrex::Real qf = k_f * (sc[1] * sc[25]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[24] + g_RT[25])) * (sc[0] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[24] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 77: C2H6 + H <=> C2H5 + H2 + const amrex::Real k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[26]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[25] + g_RT[26])) * (sc[0] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 78: H + HCCO <=> CH2(S) + CO + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[1] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[11] - g_RT[14] + g_RT[27])) * + (sc[11] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[11] += qdot; + wdot[14] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 79: CH2CO + H <=> H2 + HCCO + const amrex::Real k_f = 50000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[28]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[27] + g_RT[28])) * (sc[0] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 80: CH2CO + H <=> CH3 + CO + const amrex::Real k_f = 11300000 * exp(-(1725.02673037858) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[28]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[12] - g_RT[14] + g_RT[28])) * + (sc[12] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 81: H + HCCOH <=> CH2CO + H + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[1] * sc[29]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[1] - g_RT[28] + g_RT[29])) * (sc[1] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[1] += qdot; + wdot[28] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 83: H2 + OH <=> H + H2O + const amrex::Real k_f = + 216 * exp((1.51) * logT - (1726.03316371019) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[4]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[4] - g_RT[5])) * (sc[1] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + } + + { + // reaction 85: 2 OH <=> H2O + O + const amrex::Real k_f = + 0.0357 * exp((2.4) * logT - (-1061.78716484796) * invT); + const amrex::Real qf = k_f * ((sc[4] * sc[4])); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[4] - g_RT[5])) * (sc[2] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= 2.000000 * qdot; + wdot[5] += qdot; + } + + { + // reaction 86: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = 14500000 * exp(-(-251.60833290236) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[6]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])) * (sc[3] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 87: H2O2 + OH <=> H2O + HO2 + const amrex::Real k_f = 2000000 * exp(-(214.873516298615) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[7]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])) * (sc[5] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 88: H2O2 + OH <=> H2O + HO2 + const amrex::Real k_f = 1700000000000 * exp(-(14799.6021413168) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[7]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])) * (sc[5] * sc[6]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 89: C + OH <=> CO + H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[4] * sc[8]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[8] - g_RT[14])) * (sc[1] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[8] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 90: CH + OH <=> H + HCO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[4] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[9] - g_RT[16])) * (sc[1] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[9] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 91: CH2 + OH <=> CH2O + H + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[10] - g_RT[17])) * (sc[1] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[10] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 92: CH2 + OH <=> CH + H2O + const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[9] + g_RT[10])) * (sc[5] * sc[9]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + } + + { + // reaction 93: CH2(S) + OH <=> CH2O + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[4] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[11] - g_RT[17])) * (sc[1] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[11] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 95: CH3 + OH <=> CH2 + H2O + const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[10] + g_RT[12])) * (sc[5] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[10] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 96: CH3 + OH <=> CH2(S) + H2O + const amrex::Real k_f = + 644000000000 * exp((-1.34) * logT - (713.058015445288) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[12])) * (sc[5] * sc[11]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + } + + { + // reaction 97: CH4 + OH <=> CH3 + H2O + const amrex::Real k_f = 100 * exp((1.6) * logT - (1570.03599731073) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[13]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[12] + g_RT[13])) * (sc[5] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + } + + { + // reaction 98: CO + OH <=> CO2 + H + const amrex::Real k_f = + 47.6 * exp((1.228) * logT - (35.2251666063304) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[14] - g_RT[15])) * (sc[1] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 99: HCO + OH <=> CO + H2O + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[4] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[14] + g_RT[16])) * (sc[5] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 100: CH2O + OH <=> H2O + HCO + const amrex::Real k_f = + 3430 * exp((1.18) * logT - (-224.93784961471) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[16] + g_RT[17])) * (sc[5] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 101: CH2OH + OH <=> CH2O + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[4] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[18])) * (sc[5] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 102: CH3O + OH <=> CH2O + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[4] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19])) * (sc[5] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 103: CH3OH + OH <=> CH2OH + H2O + const amrex::Real k_f = 1.44 * exp((2) * logT - (-422.701999275965) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[18] + g_RT[20])) * (sc[5] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[18] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 104: CH3OH + OH <=> CH3O + H2O + const amrex::Real k_f = 6.3 * exp((2) * logT - (754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[19] + g_RT[20])) * (sc[5] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 105: C2H + OH <=> H + HCCO + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[21]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[21] - g_RT[27])) * (sc[1] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[21] -= qdot; + wdot[27] += qdot; + } + + { + // reaction 106: C2H2 + OH <=> CH2CO + H + const amrex::Real k_f = + 2.18e-10 * exp((4.5) * logT - (-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[28])) * (sc[1] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[22] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 107: C2H2 + OH <=> H + HCCOH + const amrex::Real k_f = + 0.504 * exp((2.3) * logT - (6793.42498836372) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[22] - g_RT[29])) * (sc[1] * sc[29]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[22] -= qdot; + wdot[29] += qdot; + } + + { + // reaction 108: C2H2 + OH <=> C2H + H2O + const amrex::Real k_f = 33.7 * exp((2) * logT - (7045.03332126608) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[21] + g_RT[22])) * (sc[5] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[21] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 109: C2H2 + OH <=> CH3 + CO + const amrex::Real k_f = + 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[12] - g_RT[14] + g_RT[22])) * + (sc[12] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 110: C2H3 + OH <=> C2H2 + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[4] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[23])) * (sc[5] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 111: C2H4 + OH <=> C2H3 + H2O + const amrex::Real k_f = 3.6 * exp((2) * logT - (1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[23] + g_RT[24])) * (sc[5] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 112: C2H6 + OH <=> C2H5 + H2O + const amrex::Real k_f = + 3.54 * exp((2.12) * logT - (437.798499250106) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[26]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[25] + g_RT[26])) * (sc[5] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 113: CH2CO + OH <=> H2O + HCCO + const amrex::Real k_f = 7500000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[28]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[27] + g_RT[28])) * (sc[5] * sc[27]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[27] += qdot; + wdot[28] -= qdot; + } + + { + // reaction 114: 2 HO2 <=> H2O2 + O2 + const amrex::Real k_f = 130000 * exp(-(-820.243165261693) * invT); + const amrex::Real qf = k_f * ((sc[6] * sc[6])); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])) * (sc[3] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= 2.000000 * qdot; + wdot[7] += qdot; + } + + { + // reaction 115: 2 HO2 <=> H2O2 + O2 + const amrex::Real k_f = 420000000 * exp(-(6038.59998965664) * invT); + const amrex::Real qf = k_f * ((sc[6] * sc[6])); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])) * (sc[3] * sc[7]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= 2.000000 * qdot; + wdot[7] += qdot; + } + + { + // reaction 116: CH2 + HO2 <=> CH2O + OH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[6] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[10] - g_RT[17])) * (sc[4] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[10] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 117: CH3 + HO2 <=> CH4 + O2 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[6] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[12] - g_RT[13])) * (sc[3] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[12] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 118: CH3 + HO2 <=> CH3O + OH + const amrex::Real k_f = 37800000; + const amrex::Real qf = k_f * (sc[6] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[12] - g_RT[19])) * (sc[4] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[12] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 119: CO + HO2 <=> CO2 + OH + const amrex::Real k_f = 150000000 * exp(-(11875.9133129914) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[14]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[14] - g_RT[15])) * (sc[4] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[14] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 120: CH2O + HO2 <=> H2O2 + HCO + const amrex::Real k_f = 5.6 * exp((2) * logT - (6038.59998965664) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[17]); + const amrex::Real qr = + k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[16] + g_RT[17])) * (sc[7] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 121: C + O2 <=> CO + O + const amrex::Real k_f = 58000000 * exp(-(289.852799503519) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[8]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[8] - g_RT[14])) * (sc[2] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[8] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 122: C + CH2 <=> C2H + H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[8] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[10] - g_RT[21])) * (sc[1] * sc[21]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[8] -= qdot; + wdot[10] -= qdot; + wdot[21] += qdot; + } + + { + // reaction 123: C + CH3 <=> C2H2 + H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[8] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[8] + g_RT[12] - g_RT[22])) * (sc[1] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[8] -= qdot; + wdot[12] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 124: CH + O2 <=> HCO + O + const amrex::Real k_f = 67100000; + const amrex::Real qf = k_f * (sc[3] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[16])) * (sc[2] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[9] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 125: CH + H2 <=> CH2 + H + const amrex::Real k_f = 108000000 * exp(-(1565.00383065268) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[9]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[9] - g_RT[10])) * (sc[1] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + } + + { + // reaction 126: CH + H2O <=> CH2O + H + const amrex::Real k_f = 5710000 * exp(-(-379.928582682563) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[9]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[5] + g_RT[9] - g_RT[17])) * (sc[1] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[5] -= qdot; + wdot[9] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 127: CH + CH2 <=> C2H2 + H + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[9] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[10] - g_RT[22])) * (sc[1] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[10] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 128: CH + CH3 <=> C2H3 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[9] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[12] - g_RT[23])) * (sc[1] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[12] -= qdot; + wdot[23] += qdot; + } + + { + // reaction 129: CH + CH4 <=> C2H4 + H + const amrex::Real k_f = 60000000; + const amrex::Real qf = k_f * (sc[9] * sc[13]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[13] - g_RT[24])) * (sc[1] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[13] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 131: CH + CO2 <=> CO + HCO + const amrex::Real k_f = 190000000 * exp(-(7946.79758638813) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[15]); + const amrex::Real qr = k_f * + exp(-(g_RT[9] - g_RT[14] + g_RT[15] - g_RT[16])) * + (sc[14] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[14] += qdot; + wdot[15] -= qdot; + wdot[16] += qdot; + } + + { + // reaction 132: CH + CH2O <=> CH2CO + H + const amrex::Real k_f = 94600000 * exp(-(-259.156582889431) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[17]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[17] - g_RT[28])) * (sc[1] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[17] -= qdot; + wdot[28] += qdot; + } + + { + // reaction 133: CH + HCCO <=> C2H2 + CO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[9] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[9] - g_RT[14] - g_RT[22] + g_RT[27])) * + (sc[14] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[14] += qdot; + wdot[22] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 134: CH2 + O2 => CO + H + OH + const amrex::Real k_f = 5000000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[10]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 135: CH2 + H2 <=> CH3 + H + const amrex::Real k_f = 0.5 * exp((2) * logT - (3638.25649376812) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[10]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[10] - g_RT[12])) * (sc[1] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[10] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 136: 2 CH2 <=> C2H2 + H2 + const amrex::Real k_f = 1600000000 * exp(-(6010.41985637157) * invT); + const amrex::Real qf = k_f * ((sc[10] * sc[10])); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + 2.000000 * g_RT[10] - g_RT[22])) * + (sc[0] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[10] -= 2.000000 * qdot; + wdot[22] += qdot; + } + + { + // reaction 137: CH2 + CH3 <=> C2H4 + H + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[10] * sc[12]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[10] + g_RT[12] - g_RT[24])) * + (sc[1] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[10] -= qdot; + wdot[12] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 138: CH2 + CH4 <=> 2 CH3 + const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[13]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - 2.000000 * g_RT[12] + g_RT[13])) * + ((sc[12] * sc[12])); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[12] += 2.000000 * qdot; + wdot[13] -= qdot; + } + + { + // reaction 140: CH2 + HCCO <=> C2H3 + CO + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[10] * sc[27]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - g_RT[14] - g_RT[23] + g_RT[27])) * + (sc[14] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[14] += qdot; + wdot[23] += qdot; + wdot[27] -= qdot; + } + + { + // reaction 141: CH2(S) + N2 <=> CH2 + N2 + const amrex::Real k_f = 15000000 * exp(-(301.929999482832) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[47]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[11] + g_RT[47] - g_RT[47])) * + (sc[10] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[47] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 142: AR + CH2(S) <=> AR + CH2 + const amrex::Real k_f = 9000000 * exp(-(301.929999482832) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[48]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[11] + g_RT[48] - g_RT[48])) * + (sc[10] * sc[48]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[48] -= qdot; + wdot[48] += qdot; + } + + { + // reaction 143: CH2(S) + O2 <=> CO + H + OH + const amrex::Real k_f = 28000000; + const amrex::Real qf = k_f * (sc[3] * sc[11]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[11] - g_RT[14])) * + (refCinv) * (sc[1] * sc[4] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[11] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 144: CH2(S) + O2 <=> CO + H2O + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[3] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[5] + g_RT[11] - g_RT[14])) * (sc[5] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[5] += qdot; + wdot[11] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 145: CH2(S) + H2 <=> CH3 + H + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[0] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[11] - g_RT[12])) * (sc[1] * sc[12]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + } + + { + // reaction 147: CH2(S) + H2O <=> CH2 + H2O + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[5] * sc[11]); + const amrex::Real qr = + k_f * exp(-(g_RT[5] - g_RT[5] - g_RT[10] + g_RT[11])) * (sc[5] * sc[10]); + const amrex::Real qdot = qf - qr; + wdot[5] -= qdot; + wdot[5] += qdot; + wdot[10] += qdot; + wdot[11] -= qdot; + } + + { + // reaction 148: CH2(S) + CH3 <=> C2H4 + H + const amrex::Real k_f = 12000000 * exp(-(-286.83349950869) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[12]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[11] + g_RT[12] - g_RT[24])) * + (sc[1] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[11] -= qdot; + wdot[12] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 149: CH2(S) + CH4 <=> 2 CH3 + const amrex::Real k_f = 16000000 * exp(-(-286.83349950869) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[13]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - 2.000000 * g_RT[12] + g_RT[13])) * + ((sc[12] * sc[12])); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += 2.000000 * qdot; + wdot[13] -= qdot; + } + + { + // reaction 150: CH2(S) + CO <=> CH2 + CO + const amrex::Real k_f = 9000000; + const amrex::Real qf = k_f * (sc[11] * sc[14]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[11] + g_RT[14] - g_RT[14])) * + (sc[10] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[14] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 151: CH2(S) + CO2 <=> CH2 + CO2 + const amrex::Real k_f = 7000000; + const amrex::Real qf = k_f * (sc[11] * sc[15]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[11] + g_RT[15] - g_RT[15])) * + (sc[10] * sc[15]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[15] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 152: CH2(S) + CO2 <=> CH2O + CO + const amrex::Real k_f = 14000000; + const amrex::Real qf = k_f * (sc[11] * sc[15]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[14] + g_RT[15] - g_RT[17])) * + (sc[14] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[14] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 153: C2H6 + CH2(S) <=> C2H5 + CH3 + const amrex::Real k_f = 40000000 * exp(-(-276.769166192596) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[26]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[25] + g_RT[26])) * + (sc[12] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 154: CH3 + O2 <=> CH3O + O + const amrex::Real k_f = 35600000 * exp(-(15338.0439737279) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[12] - g_RT[19])) * (sc[2] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[12] -= qdot; + wdot[19] += qdot; + } + + { + // reaction 155: CH3 + O2 <=> CH2O + OH + const amrex::Real k_f = 2310000 * exp(-(10222.8465658229) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[12]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[17])) * (sc[4] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[12] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 156: CH3 + H2O2 <=> CH4 + HO2 + const amrex::Real k_f = + 0.0245 * exp((2.47) * logT - (2606.66232886845) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[12]); + const amrex::Real qr = + k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[12] - g_RT[13])) * (sc[6] * sc[13]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[12] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 158: 2 CH3 <=> C2H5 + H + const amrex::Real k_f = + 6840000 * exp((0.1) * logT - (5334.09665753003) * invT); + const amrex::Real qf = k_f * ((sc[12] * sc[12])); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + 2.000000 * g_RT[12] - g_RT[25])) * + (sc[1] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[12] -= 2.000000 * qdot; + wdot[25] += qdot; + } + + { + // reaction 159: CH3 + HCO <=> CH4 + CO + const amrex::Real k_f = 26480000; + const amrex::Real qf = k_f * (sc[12] * sc[16]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[14] + g_RT[16])) * + (sc[13] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 160: CH2O + CH3 <=> CH4 + HCO + const amrex::Real k_f = + 0.00332 * exp((2.81) * logT - (2948.84966161566) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[17]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[16] + g_RT[17])) * + (sc[13] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + } + + { + // reaction 161: CH3 + CH3OH <=> CH2OH + CH4 + const amrex::Real k_f = 30 * exp((1.5) * logT - (5001.97365809891) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[20]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[18] + g_RT[20])) * + (sc[13] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[18] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 162: CH3 + CH3OH <=> CH3O + CH4 + const amrex::Real k_f = 10 * exp((1.5) * logT - (5001.97365809891) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[20]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[19] + g_RT[20])) * + (sc[13] * sc[19]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + } + + { + // reaction 163: C2H4 + CH3 <=> C2H3 + CH4 + const amrex::Real k_f = 0.227 * exp((2) * logT - (4629.59332540342) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[24]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[23] + g_RT[24])) * + (sc[13] * sc[23]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 164: C2H6 + CH3 <=> C2H5 + CH4 + const amrex::Real k_f = + 6.14 * exp((1.74) * logT - (5258.61415765932) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[26]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[25] + g_RT[26])) * + (sc[13] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + } + + { + // reaction 167: HCO + O2 <=> CO + HO2 + const amrex::Real k_f = 13450000 * exp(-(201.286666321888) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[16]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[14] + g_RT[16])) * (sc[6] * sc[14]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; + } + + { + // reaction 168: CH2OH + O2 <=> CH2O + HO2 + const amrex::Real k_f = 18000000 * exp(-(452.894999224248) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[18]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[18])) * (sc[6] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + } + + { + // reaction 169: CH3O + O2 <=> CH2O + HO2 + const amrex::Real k_f = + 4.28e-19 * exp((7.6) * logT - (-1776.35483029066) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[17] + g_RT[19])) * (sc[6] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; + } + + { + // reaction 170: C2H + O2 <=> CO + HCO + const amrex::Real k_f = 10000000 * exp(-(-379.928582682563) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[21]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[14] - g_RT[16] + g_RT[21])) * + (sc[14] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[14] += qdot; + wdot[16] += qdot; + wdot[21] -= qdot; + } + + { + // reaction 171: C2H + H2 <=> C2H2 + H + const amrex::Real k_f = + 56800 * exp((0.9) * logT - (1002.91081494881) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[21]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[21] - g_RT[22])) * (sc[1] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[21] -= qdot; + wdot[22] += qdot; + } + + { + // reaction 172: C2H3 + O2 <=> CH2O + HCO + const amrex::Real k_f = + 45800000000 * exp((-1.39) * logT - (510.76491579179) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[23]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[16] - g_RT[17] + g_RT[23])) * + (sc[16] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[17] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 174: C2H5 + O2 <=> C2H4 + HO2 + const amrex::Real k_f = 840000 * exp(-(1949.96457999329) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[25]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[24] + g_RT[25])) * (sc[6] * sc[24]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[24] += qdot; + wdot[25] -= qdot; + } + + { + // reaction 175: HCCO + O2 <=> 2 CO + OH + const amrex::Real k_f = 3200000 * exp(-(429.747032597231) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[27]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[14] + g_RT[27])) * + (refCinv) * (sc[4] * (sc[14] * sc[14])); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[14] += 2.000000 * qdot; + wdot[27] -= qdot; + } + + { + // reaction 176: 2 HCCO <=> C2H2 + 2 CO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * ((sc[27] * sc[27])); + const amrex::Real qr = + k_f * exp(-(-2.000000 * g_RT[14] - g_RT[22] + 2.000000 * g_RT[27])) * + (refCinv) * ((sc[14] * sc[14]) * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[14] += 2.000000 * qdot; + wdot[22] += qdot; + wdot[27] -= 2.000000 * qdot; + } + + { + // reaction 177: N + NO <=> N2 + O + const amrex::Real k_f = 27000000 * exp(-(178.641916360675) * invT); + const amrex::Real qf = k_f * (sc[30] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[2] + g_RT[30] + g_RT[35] - g_RT[47])) * + (sc[2] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[30] -= qdot; + wdot[35] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 178: N + O2 <=> NO + O + const amrex::Real k_f = 9000 * exp((1) * logT - (3270.90832773068) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[30]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[30] - g_RT[35])) * (sc[2] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[30] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 179: N + OH <=> H + NO + const amrex::Real k_f = 33600000 * exp(-(193.738416334817) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[30]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[30] - g_RT[35])) * (sc[1] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[30] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 180: N2O + O <=> N2 + O2 + const amrex::Real k_f = 1400000 * exp(-(5439.77215734902) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[37] - g_RT[47])) * (sc[3] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[37] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 181: N2O + O <=> 2 NO + const amrex::Real k_f = 29000000 * exp(-(11649.4658133793) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[37]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - 2.000000 * g_RT[35] + g_RT[37])) * + ((sc[35] * sc[35])); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[35] += 2.000000 * qdot; + wdot[37] -= qdot; + } + + { + // reaction 182: H + N2O <=> N2 + OH + const amrex::Real k_f = 387000000 * exp(-(9500.73065039311) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[37] - g_RT[47])) * (sc[4] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[37] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 183: N2O + OH <=> HO2 + N2 + const amrex::Real k_f = 2000000 * exp(-(10597.7429818474) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[37]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[37] - g_RT[47])) * (sc[6] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[37] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 185: HO2 + NO <=> NO2 + OH + const amrex::Real k_f = 2110000 * exp(-(-241.543999586265) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[35] - g_RT[36])) * (sc[4] * sc[36]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[35] -= qdot; + wdot[36] += qdot; + } + + { + // reaction 187: NO2 + O <=> NO + O2 + const amrex::Real k_f = 3900000 * exp(-(-120.771999793133) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[35] + g_RT[36])) * (sc[3] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 188: H + NO2 <=> NO + OH + const amrex::Real k_f = 132000000 * exp(-(181.157999689699) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[36]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[35] + g_RT[36])) * (sc[4] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; + } + + { + // reaction 189: NH + O <=> H + NO + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[2] * sc[31]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[31] - g_RT[35])) * (sc[1] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[31] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 190: H + NH <=> H2 + N + const amrex::Real k_f = 32000000 * exp(-(166.061499715557) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[31]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[30] + g_RT[31])) * (sc[0] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[30] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 191: NH + OH <=> H + HNO + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[31]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[31] - g_RT[38])) * (sc[1] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[31] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 192: NH + OH <=> H2O + N + const amrex::Real k_f = 2000 * exp((1.2) * logT); + const amrex::Real qf = k_f * (sc[4] * sc[31]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[30] + g_RT[31])) * (sc[5] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[30] += qdot; + wdot[31] -= qdot; + } + + { + // reaction 193: NH + O2 <=> HNO + O + const amrex::Real k_f = 0.461 * exp((2) * logT - (3270.90832773068) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[31]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[31] - g_RT[38])) * (sc[2] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[31] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 194: NH + O2 <=> NO + OH + const amrex::Real k_f = 1.28 * exp((1.5) * logT - (50.321666580472) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[31]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[31] - g_RT[35])) * (sc[4] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[31] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 195: N + NH <=> H + N2 + const amrex::Real k_f = 15000000; + const amrex::Real qf = k_f * (sc[30] * sc[31]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[30] + g_RT[31] - g_RT[47])) * + (sc[1] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[30] -= qdot; + wdot[31] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 196: H2O + NH <=> H2 + HNO + const amrex::Real k_f = 20000000 * exp(-(6969.55082139537) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[31]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[5] + g_RT[31] - g_RT[38])) * (sc[0] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[5] -= qdot; + wdot[31] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 197: NH + NO <=> N2 + OH + const amrex::Real k_f = 21600000 * exp((-0.23) * logT); + const amrex::Real qf = k_f * (sc[31] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[31] + g_RT[35] - g_RT[47])) * + (sc[4] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[31] -= qdot; + wdot[35] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 198: NH + NO <=> H + N2O + const amrex::Real k_f = 365000000 * exp((-0.45) * logT); + const amrex::Real qf = k_f * (sc[31] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[31] + g_RT[35] - g_RT[37])) * + (sc[1] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[31] -= qdot; + wdot[35] -= qdot; + wdot[37] += qdot; + } + + { + // reaction 199: NH2 + O <=> NH + OH + const amrex::Real k_f = 3000000; + const amrex::Real qf = k_f * (sc[2] * sc[32]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[31] + g_RT[32])) * (sc[4] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[31] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 200: NH2 + O <=> H + HNO + const amrex::Real k_f = 39000000; + const amrex::Real qf = k_f * (sc[2] * sc[32]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[32] - g_RT[38])) * (sc[1] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[32] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 201: H + NH2 <=> H2 + NH + const amrex::Real k_f = 40000000 * exp(-(1836.74083018723) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[32]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[31] + g_RT[32])) * (sc[0] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[31] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 202: NH2 + OH <=> H2O + NH + const amrex::Real k_f = 90 * exp((1.5) * logT - (-231.479666270171) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[32]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[31] + g_RT[32])) * (sc[5] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[31] += qdot; + wdot[32] -= qdot; + } + + { + // reaction 203: NNH <=> H + N2 + const amrex::Real k_f = 330000000; + const amrex::Real qf = k_f * (sc[34]); + const amrex::Real qr = k_f * exp(-(-g_RT[1] + g_RT[34] - g_RT[47])) * + (refCinv) * (sc[1] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 205: NNH + O2 <=> HO2 + N2 + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[3] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[34] - g_RT[47])) * (sc[6] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 206: NNH + O <=> N2 + OH + const amrex::Real k_f = 25000000; + const amrex::Real qf = k_f * (sc[2] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[34] - g_RT[47])) * (sc[4] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 207: NNH + O <=> NH + NO + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[2] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[31] + g_RT[34] - g_RT[35])) * + (sc[31] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[31] += qdot; + wdot[34] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 208: H + NNH <=> H2 + N2 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[1] * sc[34]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[34] - g_RT[47])) * (sc[0] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 209: NNH + OH <=> H2O + N2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[4] * sc[34]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[34] - g_RT[47])) * (sc[5] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 210: CH3 + NNH <=> CH4 + N2 + const amrex::Real k_f = 25000000; + const amrex::Real qf = k_f * (sc[12] * sc[34]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] + g_RT[34] - g_RT[47])) * + (sc[13] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 212: HNO + O <=> NO + OH + const amrex::Real k_f = 25000000; + const amrex::Real qf = k_f * (sc[2] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[35] + g_RT[38])) * (sc[4] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[35] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 213: H + HNO <=> H2 + NO + const amrex::Real k_f = + 900000 * exp((0.72) * logT - (332.122999431115) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[38]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[35] + g_RT[38])) * (sc[0] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[35] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 214: HNO + OH <=> H2O + NO + const amrex::Real k_f = 13 * exp((1.9) * logT - (-478.055832514484) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[38])) * (sc[5] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[35] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 215: HNO + O2 <=> HO2 + NO + const amrex::Real k_f = 10000000 * exp(-(6541.81665546136) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[38]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[35] + g_RT[38])) * (sc[6] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[35] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 216: CN + O <=> CO + N + const amrex::Real k_f = 77000000; + const amrex::Real qf = k_f * (sc[2] * sc[39]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[30] + g_RT[39])) * + (sc[14] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[30] += qdot; + wdot[39] -= qdot; + } + + { + // reaction 217: CN + OH <=> H + NCO + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[4] * sc[39]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[39] - g_RT[46])) * (sc[1] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[39] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 218: CN + H2O <=> HCN + OH + const amrex::Real k_f = 8000000 * exp(-(3753.99632690321) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[39]); + const amrex::Real qr = + k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[39] - g_RT[40])) * (sc[4] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[39] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 219: CN + O2 <=> NCO + O + const amrex::Real k_f = 6140000 * exp(-(-221.415332954077) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[39]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[39] - g_RT[46])) * (sc[2] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[39] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 220: CN + H2 <=> H + HCN + const amrex::Real k_f = + 0.295 * exp((2.45) * logT - (1127.20533140257) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[39]); + const amrex::Real qr = + k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[39] - g_RT[40])) * (sc[1] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[39] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 221: NCO + O <=> CO + NO + const amrex::Real k_f = 23500000; + const amrex::Real qf = k_f * (sc[2] * sc[46]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[35] + g_RT[46])) * + (sc[14] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[35] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 222: H + NCO <=> CO + NH + const amrex::Real k_f = 54000000; + const amrex::Real qf = k_f * (sc[1] * sc[46]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[14] - g_RT[31] + g_RT[46])) * + (sc[14] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[31] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 223: NCO + OH <=> CO + H + NO + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[4] * sc[46]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[14] - g_RT[35] + g_RT[46])) * + (refCinv) * (sc[1] * sc[14] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[14] += qdot; + wdot[35] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 224: N + NCO <=> CO + N2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[30] * sc[46]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[30] + g_RT[46] - g_RT[47])) * + (sc[14] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[30] -= qdot; + wdot[46] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 225: NCO + O2 <=> CO2 + NO + const amrex::Real k_f = 2000000 * exp(-(10064.3333160944) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[46]); + const amrex::Real qr = k_f * + exp(-(g_RT[3] - g_RT[15] - g_RT[35] + g_RT[46])) * + (sc[15] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[15] += qdot; + wdot[35] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 227: NCO + NO <=> CO + N2O + const amrex::Real k_f = + 190000000000 * exp((-1.52) * logT - (372.380332695493) * invT); + const amrex::Real qf = k_f * (sc[35] * sc[46]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[35] - g_RT[37] + g_RT[46])) * + (sc[14] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[35] -= qdot; + wdot[37] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 228: NCO + NO <=> CO2 + N2 + const amrex::Real k_f = + 3800000000000 * exp((-2) * logT - (402.573332643776) * invT); + const amrex::Real qf = k_f * (sc[35] * sc[46]); + const amrex::Real qr = k_f * + exp(-(-g_RT[15] + g_RT[35] + g_RT[46] - g_RT[47])) * + (sc[15] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[35] -= qdot; + wdot[46] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 230: HCN + O <=> H + NCO + const amrex::Real k_f = + 0.0203 * exp((2.64) * logT - (2506.0189957075) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[40]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[40] - g_RT[46])) * (sc[1] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[40] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 231: HCN + O <=> CO + NH + const amrex::Real k_f = + 0.00507 * exp((2.64) * logT - (2506.0189957075) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[31] + g_RT[40])) * + (sc[14] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[31] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 232: HCN + O <=> CN + OH + const amrex::Real k_f = + 3910 * exp((1.58) * logT - (13385.5633104055) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[40]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[39] + g_RT[40])) * (sc[4] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[39] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 233: HCN + OH <=> H + HOCN + const amrex::Real k_f = 1.1 * exp((2.03) * logT - (6728.0068218091) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[40]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[44])) * (sc[1] * sc[44]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[40] -= qdot; + wdot[44] += qdot; + } + + { + // reaction 234: HCN + OH <=> H + HNCO + const amrex::Real k_f = + 0.0044 * exp((2.26) * logT - (3220.58666115021) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[40]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[40] - g_RT[45])) * (sc[1] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[40] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 235: HCN + OH <=> CO + NH2 + const amrex::Real k_f = + 0.00016 * exp((2.56) * logT - (4528.94999224248) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[40]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[14] - g_RT[32] + g_RT[40])) * + (sc[14] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[14] += qdot; + wdot[32] += qdot; + wdot[40] -= qdot; + } + + { + // reaction 237: H2CN + N <=> CH2 + N2 + const amrex::Real k_f = 60000000 * exp(-(201.286666321888) * invT); + const amrex::Real qf = k_f * (sc[30] * sc[41]); + const amrex::Real qr = k_f * + exp(-(-g_RT[10] + g_RT[30] + g_RT[41] - g_RT[47])) * + (sc[10] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[30] -= qdot; + wdot[41] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 238: C + N2 <=> CN + N + const amrex::Real k_f = 63000000 * exp(-(23158.0309603332) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[8] - g_RT[30] - g_RT[39] + g_RT[47])) * + (sc[30] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[30] += qdot; + wdot[39] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 239: CH + N2 <=> HCN + N + const amrex::Real k_f = + 3120 * exp((0.88) * logT - (10129.751482649) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[9] - g_RT[30] - g_RT[40] + g_RT[47])) * + (sc[30] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[30] += qdot; + wdot[40] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 241: CH2 + N2 <=> HCN + NH + const amrex::Real k_f = 10000000 * exp(-(37238.0332695493) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[10] - g_RT[31] - g_RT[40] + g_RT[47])) * + (sc[31] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[31] += qdot; + wdot[40] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 242: CH2(S) + N2 <=> HCN + NH + const amrex::Real k_f = 100000 * exp(-(32709.0832773068) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[47]); + const amrex::Real qr = k_f * + exp(-(g_RT[11] - g_RT[31] - g_RT[40] + g_RT[47])) * + (sc[31] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[31] += qdot; + wdot[40] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 243: C + NO <=> CN + O + const amrex::Real k_f = 19000000; + const amrex::Real qf = k_f * (sc[8] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[8] + g_RT[35] - g_RT[39])) * (sc[2] * sc[39]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[8] -= qdot; + wdot[35] -= qdot; + wdot[39] += qdot; + } + + { + // reaction 244: C + NO <=> CO + N + const amrex::Real k_f = 29000000; + const amrex::Real qf = k_f * (sc[8] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[8] - g_RT[14] - g_RT[30] + g_RT[35])) * + (sc[14] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[14] += qdot; + wdot[30] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 245: CH + NO <=> HCN + O + const amrex::Real k_f = 41000000; + const amrex::Real qf = k_f * (sc[9] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[9] + g_RT[35] - g_RT[40])) * (sc[2] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[9] -= qdot; + wdot[35] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 246: CH + NO <=> H + NCO + const amrex::Real k_f = 16200000; + const amrex::Real qf = k_f * (sc[9] * sc[35]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[9] + g_RT[35] - g_RT[46])) * (sc[1] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[35] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 247: CH + NO <=> HCO + N + const amrex::Real k_f = 24600000; + const amrex::Real qf = k_f * (sc[9] * sc[35]); + const amrex::Real qr = k_f * + exp(-(g_RT[9] - g_RT[16] - g_RT[30] + g_RT[35])) * + (sc[16] * sc[30]); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[16] += qdot; + wdot[30] += qdot; + wdot[35] -= qdot; + } + + { + // reaction 248: CH2 + NO <=> H + HNCO + const amrex::Real k_f = + 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[45])) * + (sc[1] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[10] -= qdot; + wdot[35] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 249: CH2 + NO <=> HCN + OH + const amrex::Real k_f = + 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[10] + g_RT[35] - g_RT[40])) * + (sc[4] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[35] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 250: CH2 + NO <=> H + HCNO + const amrex::Real k_f = + 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[10] + g_RT[35] - g_RT[43])) * + (sc[1] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[10] -= qdot; + wdot[35] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 251: CH2(S) + NO <=> H + HNCO + const amrex::Real k_f = + 310000000000 * exp((-1.38) * logT - (639.085165571994) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[45])) * + (sc[1] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[11] -= qdot; + wdot[35] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 252: CH2(S) + NO <=> HCN + OH + const amrex::Real k_f = + 290000000 * exp((-0.69) * logT - (382.444666011587) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[11] + g_RT[35] - g_RT[40])) * + (sc[4] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[11] -= qdot; + wdot[35] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 253: CH2(S) + NO <=> H + HCNO + const amrex::Real k_f = + 38000000 * exp((-0.36) * logT - (291.865666166737) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[11] + g_RT[35] - g_RT[43])) * + (sc[1] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[11] -= qdot; + wdot[35] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 254: CH3 + NO <=> H2O + HCN + const amrex::Real k_f = 96000000 * exp(-(14492.6399751759) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[5] + g_RT[12] + g_RT[35] - g_RT[40])) * + (sc[5] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[5] += qdot; + wdot[12] -= qdot; + wdot[35] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 255: CH3 + NO <=> H2CN + OH + const amrex::Real k_f = 1000000 * exp(-(10944.9624812527) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[4] + g_RT[12] + g_RT[35] - g_RT[41])) * + (sc[4] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[12] -= qdot; + wdot[35] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 256: HCNN + O <=> CO + H + N2 + const amrex::Real k_f = 22000000; + const amrex::Real qf = k_f * (sc[2] * sc[42]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] - g_RT[14] + g_RT[42] - g_RT[47])) * + (refCinv) * (sc[1] * sc[14] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[42] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 257: HCNN + O <=> HCN + NO + const amrex::Real k_f = 2000000; + const amrex::Real qf = k_f * (sc[2] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[35] - g_RT[40] + g_RT[42])) * + (sc[35] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[35] += qdot; + wdot[40] += qdot; + wdot[42] -= qdot; + } + + { + // reaction 258: HCNN + O2 <=> HCO + N2 + O + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[3] * sc[42]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[16] + g_RT[42] - g_RT[47])) * + (refCinv) * (sc[2] * sc[16] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[42] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 259: HCNN + OH <=> H + HCO + N2 + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[4] * sc[42]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[16] + g_RT[42] - g_RT[47])) * + (refCinv) * (sc[1] * sc[16] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[16] += qdot; + wdot[42] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 260: H + HCNN <=> CH2 + N2 + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[1] * sc[42]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[10] + g_RT[42] - g_RT[47])) * + (sc[10] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[10] += qdot; + wdot[42] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 261: HNCO + O <=> CO2 + NH + const amrex::Real k_f = 98 * exp((1.41) * logT - (4277.34165934012) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[15] - g_RT[31] + g_RT[45])) * + (sc[15] * sc[31]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[15] += qdot; + wdot[31] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 262: HNCO + O <=> CO + HNO + const amrex::Real k_f = + 150 * exp((1.57) * logT - (22141.5332954077) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[14] - g_RT[38] + g_RT[45])) * + (sc[14] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[14] += qdot; + wdot[38] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 263: HNCO + O <=> NCO + OH + const amrex::Real k_f = 2.2 * exp((2.11) * logT - (5736.6699901738) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[46])) * (sc[4] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[45] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 264: H + HNCO <=> CO + NH2 + const amrex::Real k_f = + 22.5 * exp((1.7) * logT - (1912.22333005793) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[45])) * + (sc[14] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[32] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 265: H + HNCO <=> H2 + NCO + const amrex::Real k_f = + 0.105 * exp((2.5) * logT - (6692.78165520277) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[45]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[45] - g_RT[46])) * (sc[0] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[45] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 266: HNCO + OH <=> H2O + NCO + const amrex::Real k_f = 33 * exp((1.5) * logT - (1811.57999689699) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[45]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[45] - g_RT[46])) * (sc[5] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[45] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 267: HNCO + OH <=> CO2 + NH2 + const amrex::Real k_f = 3.3 * exp((1.5) * logT - (1811.57999689699) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[45]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[15] - g_RT[32] + g_RT[45])) * + (sc[15] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[15] += qdot; + wdot[32] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 269: H + HCNO <=> H + HNCO + const amrex::Real k_f = + 2100000000 * exp((-0.69) * logT - (1434.16749754345) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[43] - g_RT[45])) * (sc[1] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[1] += qdot; + wdot[43] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 270: H + HCNO <=> HCN + OH + const amrex::Real k_f = + 270000 * exp((0.18) * logT - (1066.81933150601) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[43]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[40] + g_RT[43])) * (sc[4] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[40] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 271: H + HCNO <=> CO + NH2 + const amrex::Real k_f = + 170000000 * exp((-0.75) * logT - (1454.29616417564) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[43]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[14] - g_RT[32] + g_RT[43])) * + (sc[14] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[32] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 272: H + HOCN <=> H + HNCO + const amrex::Real k_f = 20 * exp((2) * logT - (1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[44]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[1] + g_RT[44] - g_RT[45])) * (sc[1] * sc[45]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[1] += qdot; + wdot[44] -= qdot; + wdot[45] += qdot; + } + + { + // reaction 273: HCCO + NO <=> CO + HCNO + const amrex::Real k_f = 9000000; + const amrex::Real qf = k_f * (sc[27] * sc[35]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[27] + g_RT[35] - g_RT[43])) * + (sc[14] * sc[43]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[27] -= qdot; + wdot[35] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 274: CH3 + N <=> H + H2CN + const amrex::Real k_f = + 610000000 * exp((-0.31) * logT - (145.932833083369) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[30]); + const amrex::Real qr = k_f * + exp(-(-g_RT[1] + g_RT[12] + g_RT[30] - g_RT[41])) * + (sc[1] * sc[41]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[12] -= qdot; + wdot[30] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 275: CH3 + N <=> H2 + HCN + const amrex::Real k_f = + 3700000 * exp((0.15) * logT - (-45.2894999224248) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[30]); + const amrex::Real qr = k_f * + exp(-(-g_RT[0] + g_RT[12] + g_RT[30] - g_RT[40])) * + (sc[0] * sc[40]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[12] -= qdot; + wdot[30] -= qdot; + wdot[40] += qdot; + } + + { + // reaction 276: H + NH3 <=> H2 + NH2 + const amrex::Real k_f = 0.54 * exp((2.4) * logT - (4989.3932414538) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[33]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[32] + g_RT[33])) * (sc[0] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 277: NH3 + OH <=> H2O + NH2 + const amrex::Real k_f = 50 * exp((1.6) * logT - (480.571915843507) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[32] + g_RT[33])) * (sc[5] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 278: NH3 + O <=> NH2 + OH + const amrex::Real k_f = + 9.4 * exp((1.94) * logT - (3250.77966109849) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[33]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[32] + g_RT[33])) * (sc[4] * sc[32]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + } + + { + // reaction 279: CO2 + NH <=> CO + HNO + const amrex::Real k_f = 10000000 * exp(-(7221.15915429773) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[31]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[15] + g_RT[31] - g_RT[38])) * + (sc[14] * sc[38]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[15] -= qdot; + wdot[31] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 280: CN + NO2 <=> NCO + NO + const amrex::Real k_f = + 6160000000 * exp((-0.752) * logT - (173.609749702628) * invT); + const amrex::Real qf = k_f * (sc[36] * sc[39]); + const amrex::Real qr = k_f * + exp(-(-g_RT[35] + g_RT[36] + g_RT[39] - g_RT[46])) * + (sc[35] * sc[46]); + const amrex::Real qdot = qf - qr; + wdot[35] += qdot; + wdot[36] -= qdot; + wdot[39] -= qdot; + wdot[46] += qdot; + } + + { + // reaction 281: NCO + NO2 <=> CO2 + N2O + const amrex::Real k_f = 3250000 * exp(-(-354.767749392327) * invT); + const amrex::Real qf = k_f * (sc[36] * sc[46]); + const amrex::Real qr = k_f * + exp(-(-g_RT[15] + g_RT[36] - g_RT[37] + g_RT[46])) * + (sc[15] * sc[37]); + const amrex::Real qdot = qf - qr; + wdot[15] += qdot; + wdot[36] -= qdot; + wdot[37] += qdot; + wdot[46] -= qdot; + } + + { + // reaction 282: CO2 + N <=> CO + NO + const amrex::Real k_f = 3000000 * exp(-(5686.34832359333) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[30]); + const amrex::Real qr = k_f * + exp(-(-g_RT[14] + g_RT[15] + g_RT[30] - g_RT[35])) * + (sc[14] * sc[35]); + const amrex::Real qdot = qf - qr; + wdot[14] += qdot; + wdot[15] -= qdot; + wdot[30] -= qdot; + wdot[35] += qdot; + } + + { + // reaction 283: CH3 + O => CO + H + H2 + const amrex::Real k_f = 33700000; + const amrex::Real qf = k_f * (sc[2] * sc[12]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[12] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 284: C2H4 + O <=> CH2CHO + H + const amrex::Real k_f = + 6.7 * exp((1.83) * logT - (110.707666477038) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[24]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[24] - g_RT[51])) * (sc[1] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[24] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 285: C2H5 + O <=> CH3CHO + H + const amrex::Real k_f = 109600000; + const amrex::Real qf = k_f * (sc[2] * sc[25]); + const amrex::Real qr = + k_f * exp(-(-g_RT[1] + g_RT[2] + g_RT[25] - g_RT[52])) * (sc[1] * sc[52]); + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[25] -= qdot; + wdot[52] += qdot; + } + + { + // reaction 286: HO2 + OH <=> H2O + O2 + const amrex::Real k_f = 5000000000 * exp(-(8720.74481839579) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[6]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])) * (sc[3] * sc[5]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 287: CH3 + OH => CH2O + H2 + const amrex::Real k_f = + 8000 * exp((0.5) * logT - (-883.145248487283) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[12]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[12] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 289: CH2 + O2 => CO2 + 2 H + const amrex::Real k_f = 5800000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[10]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += 2.000000 * qdot; + wdot[3] -= qdot; + wdot[10] -= qdot; + wdot[15] += qdot; + } + + { + // reaction 290: CH2 + O2 <=> CH2O + O + const amrex::Real k_f = 2400000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[10]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[10] - g_RT[17])) * (sc[2] * sc[17]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[10] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 291: 2 CH2 => C2H2 + 2 H + const amrex::Real k_f = 200000000 * exp(-(5529.84794052807) * invT); + const amrex::Real qf = k_f * ((sc[10] * sc[10])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += 2.000000 * qdot; + wdot[10] -= 2.000000 * qdot; + wdot[22] += qdot; + } + + { + // reaction 292: CH2(S) + H2O => CH2O + H2 + const amrex::Real k_f = + 68200 * exp((0.25) * logT - (-470.507582527413) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[11]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[5] -= qdot; + wdot[11] -= qdot; + wdot[17] += qdot; + } + + { + // reaction 293: C2H3 + O2 <=> CH2CHO + O + const amrex::Real k_f = + 303000 * exp((0.29) * logT - (5.53538332385192) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[23]); + const amrex::Real qr = + k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[23] - g_RT[51])) * (sc[2] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[23] -= qdot; + wdot[51] += qdot; + } + + { + // reaction 294: C2H3 + O2 <=> C2H2 + HO2 + const amrex::Real k_f = + 1.337 * exp((1.61) * logT - (-193.235199669012) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[23]); + const amrex::Real qr = + k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[22] + g_RT[23])) * (sc[6] * sc[22]); + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[22] += qdot; + wdot[23] -= qdot; + } + + { + // reaction 295: CH3CHO + O <=> CH2CHO + OH + const amrex::Real k_f = 2920000 * exp(-(909.815731774933) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[52]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[51] + g_RT[52])) * (sc[4] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[51] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 296: CH3CHO + O => CH3 + CO + OH + const amrex::Real k_f = 2920000 * exp(-(909.815731774933) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 297: CH3CHO + O2 => CH3 + CO + HO2 + const amrex::Real k_f = 30100000 * exp(-(19700.9324662548) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 298: CH3CHO + H <=> CH2CHO + H2 + const amrex::Real k_f = + 2050 * exp((1.16) * logT - (1210.23608126035) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[52]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[51] + g_RT[52])) * (sc[0] * sc[51]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[51] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 299: CH3CHO + H => CH3 + CO + H2 + const amrex::Real k_f = + 2050 * exp((1.16) * logT - (1210.23608126035) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 300: CH3CHO + OH => CH3 + CO + H2O + const amrex::Real k_f = + 23430 * exp((0.73) * logT - (-560.080149040653) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 301: CH3CHO + HO2 => CH3 + CO + H2O2 + const amrex::Real k_f = 3010000 * exp(-(5999.85230638967) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[12] += qdot; + wdot[14] += qdot; + wdot[52] -= qdot; + } + + { + // reaction 304: CH2CHO + O => CH2 + CO2 + H + const amrex::Real k_f = 150000000; + const amrex::Real qf = k_f * (sc[2] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] += qdot; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[15] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 305: CH2CHO + O2 => CH2O + CO + OH + const amrex::Real k_f = 18100; + const amrex::Real qf = k_f * (sc[3] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[14] += qdot; + wdot[17] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 306: CH2CHO + O2 => 2 HCO + OH + const amrex::Real k_f = 23500; + const amrex::Real qf = k_f * (sc[3] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[16] += 2.000000 * qdot; + wdot[51] -= qdot; + } + + { + // reaction 307: CH2CHO + H <=> CH3 + HCO + const amrex::Real k_f = 22000000; + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[12] - g_RT[16] + g_RT[51])) * + (sc[12] * sc[16]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[12] += qdot; + wdot[16] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 308: CH2CHO + H <=> CH2CO + H2 + const amrex::Real k_f = 11000000; + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[28] + g_RT[51])) * (sc[0] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[28] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 309: CH2CHO + OH <=> CH2CO + H2O + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[4] * sc[51]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[28] + g_RT[51])) * (sc[5] * sc[28]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[28] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 310: CH2CHO + OH <=> CH2OH + HCO + const amrex::Real k_f = 30100000; + const amrex::Real qf = k_f * (sc[4] * sc[51]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[16] - g_RT[18] + g_RT[51])) * + (sc[16] * sc[18]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[16] += qdot; + wdot[18] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 312: C3H8 + O <=> C3H7 + OH + const amrex::Real k_f = + 0.193 * exp((2.68) * logT - (1869.95313013034) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[49] + g_RT[50])) * (sc[4] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[49] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 313: C3H8 + H <=> C3H7 + H2 + const amrex::Real k_f = + 1.32 * exp((2.54) * logT - (3399.73179417669) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[50]); + const amrex::Real qr = + k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[49] + g_RT[50])) * (sc[0] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[49] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 314: C3H8 + OH <=> C3H7 + H2O + const amrex::Real k_f = + 31.6 * exp((1.8) * logT - (470.004365861608) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[50]); + const amrex::Real qr = + k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[49] + g_RT[50])) * (sc[5] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[49] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 315: C3H7 + H2O2 <=> C3H8 + HO2 + const amrex::Real k_f = + 0.000378 * exp((2.72) * logT - (754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[49]); + const amrex::Real qr = + k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[49] - g_RT[50])) * (sc[6] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[49] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 316: C3H8 + CH3 <=> C3H7 + CH4 + const amrex::Real k_f = + 9.03e-07 * exp((3.65) * logT - (3600.01202716696) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[50]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - g_RT[13] - g_RT[49] + g_RT[50])) * + (sc[13] * sc[49]); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[49] += qdot; + wdot[50] -= qdot; + } + + { + // reaction 318: C3H7 + O <=> C2H5 + CH2O + const amrex::Real k_f = 96400000; + const amrex::Real qf = k_f * (sc[2] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[2] - g_RT[17] - g_RT[25] + g_RT[49])) * + (sc[17] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[17] += qdot; + wdot[25] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 320: C3H7 + H <=> C2H5 + CH3 + const amrex::Real k_f = 4.06 * exp((2.19) * logT - (447.8628325662) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[1] - g_RT[12] - g_RT[25] + g_RT[49])) * + (sc[12] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[12] += qdot; + wdot[25] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 321: C3H7 + OH <=> C2H5 + CH2OH + const amrex::Real k_f = 24100000; + const amrex::Real qf = k_f * (sc[4] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[18] - g_RT[25] + g_RT[49])) * + (sc[18] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[18] += qdot; + wdot[25] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 322: C3H7 + HO2 <=> C3H8 + O2 + const amrex::Real k_f = + 25500 * exp((0.255) * logT - (-474.533315853851) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[49]); + const amrex::Real qr = + k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[49] - g_RT[50])) * (sc[3] * sc[50]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[49] -= qdot; + wdot[50] += qdot; + } + + { + // reaction 323: C3H7 + HO2 => C2H5 + CH2O + OH + const amrex::Real k_f = 24100000; + const amrex::Real qf = k_f * (sc[6] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[17] += qdot; + wdot[25] += qdot; + wdot[49] -= qdot; + } + + { + // reaction 324: C3H7 + CH3 <=> 2 C2H5 + const amrex::Real k_f = 19270000 * exp((-0.32) * logT); + const amrex::Real qf = k_f * (sc[12] * sc[49]); + const amrex::Real qr = k_f * + exp(-(g_RT[12] - 2.000000 * g_RT[25] + g_RT[49])) * + ((sc[25] * sc[25])); + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[25] += 2.000000 * qdot; + wdot[49] -= qdot; + } +} + +// compute the production rate for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) +{ + + // convert to SI + for (int id = 0; id < 53; ++id) { + C[id] *= 1.0e6; + } + + // convert to chemkin units + productionRate(wdot, C, T); + + // convert to chemkin units + for (int id = 0; id < 53; ++id) { + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[53]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 53; i++) { + YOW += y[i] * imw(i); + } + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 53; i++) { + c[i] = PWORT * y[i] * imw(i); } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 43: HCNO - species[43] = +1.27505342e-02 - 2.09588472e-05 * T + 1.32429851e-08 * T2 - - 3.03008586e-12 * T3; - } else { - // species 43: HCNO - species[43] = +3.02778626e-03 - 2.15408692e-06 * T + 5.14999584e-10 * T2 - - 4.05757564e-14 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 53; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 44: HOCN - species[44] = +6.88667922e-03 - 6.42975728e-06 * T + 1.55158730e-09 * T2 + - 4.77443152e-14 * T3; - } else { - // species 44: HOCN - species[44] = +3.16789393e-03 - 2.23602128e-06 * T + 5.31729432e-10 * T2 - - 4.17356708e-14 * T3; +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[53]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units + + // Compute conversion, see Eq 10 + for (int id = 0; id < 53; ++id) { + c[id] = x[id] * PORT; } - // species with midpoint at T=1478 kelvin - if (T < 1478) { - // species 45: HNCO - species[45] = +7.30282357e-03 - 4.56100006e-06 * T - 1.98381389e-09 * T2 + - 1.44894301e-12 * T3; - } else { - // species 45: HNCO - species[45] = +3.17864004e-03 - 2.18757510e-06 * T + 5.12205489e-10 * T2 - - 3.98008782e-14 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 53; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with no change at a midpoint T - // species 48: AR - species[48] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[53]; // temporary storage + + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 53; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); + } + + // call productionRate + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 53; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[53]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 2.016000; // H2 + XW += x[1] * 1.008000; // H + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 12.011000; // C + XW += x[9] * 13.019000; // CH + XW += x[10] * 14.027000; // CH2 + XW += x[11] * 14.027000; // CH2(S) + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 16.043000; // CH4 + XW += x[14] * 28.010000; // CO + XW += x[15] * 44.009000; // CO2 + XW += x[16] * 29.018000; // HCO + XW += x[17] * 30.026000; // CH2O + XW += x[18] * 31.034000; // CH2OH + XW += x[19] * 31.034000; // CH3O + XW += x[20] * 32.042000; // CH3OH + XW += x[21] * 25.030000; // C2H + XW += x[22] * 26.038000; // C2H2 + XW += x[23] * 27.046000; // C2H3 + XW += x[24] * 28.054000; // C2H4 + XW += x[25] * 29.062000; // C2H5 + XW += x[26] * 30.070000; // C2H6 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 42.037000; // CH2CO + XW += x[29] * 42.037000; // HCCOH + XW += x[30] * 14.007000; // N + XW += x[31] * 15.015000; // NH + XW += x[32] * 16.023000; // NH2 + XW += x[33] * 17.031000; // NH3 + XW += x[34] * 29.022000; // NNH + XW += x[35] * 30.006000; // NO + XW += x[36] * 46.005000; // NO2 + XW += x[37] * 44.013000; // N2O + XW += x[38] * 31.014000; // HNO + XW += x[39] * 26.018000; // CN + XW += x[40] * 27.026000; // HCN + XW += x[41] * 28.034000; // H2CN + XW += x[42] * 41.033000; // HCNN + XW += x[43] * 43.025000; // HCNO + XW += x[44] * 43.025000; // HOCN + XW += x[45] * 43.025000; // HNCO + XW += x[46] * 42.017000; // NCO + XW += x[47] * 28.014000; // N2 + XW += x[48] * 39.950000; // AR + XW += x[49] * 43.089000; // C3H7 + XW += x[50] * 44.097000; // C3H8 + XW += x[51] * 43.045000; // CH2CHO + XW += x[52] * 44.053000; // CH3CHO + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 53; ++id) { + c[id] = x[id] * ROW; + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 53; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // H2 + kcharge[1] = 0; // H + kcharge[2] = 0; // O + kcharge[3] = 0; // O2 + kcharge[4] = 0; // OH + kcharge[5] = 0; // H2O + kcharge[6] = 0; // HO2 + kcharge[7] = 0; // H2O2 + kcharge[8] = 0; // C + kcharge[9] = 0; // CH + kcharge[10] = 0; // CH2 + kcharge[11] = 0; // CH2(S) + kcharge[12] = 0; // CH3 + kcharge[13] = 0; // CH4 + kcharge[14] = 0; // CO + kcharge[15] = 0; // CO2 + kcharge[16] = 0; // HCO + kcharge[17] = 0; // CH2O + kcharge[18] = 0; // CH2OH + kcharge[19] = 0; // CH3O + kcharge[20] = 0; // CH3OH + kcharge[21] = 0; // C2H + kcharge[22] = 0; // C2H2 + kcharge[23] = 0; // C2H3 + kcharge[24] = 0; // C2H4 + kcharge[25] = 0; // C2H5 + kcharge[26] = 0; // C2H6 + kcharge[27] = 0; // HCCO + kcharge[28] = 0; // CH2CO + kcharge[29] = 0; // HCCOH + kcharge[30] = 0; // N + kcharge[31] = 0; // NH + kcharge[32] = 0; // NH2 + kcharge[33] = 0; // NH3 + kcharge[34] = 0; // NNH + kcharge[35] = 0; // NO + kcharge[36] = 0; // NO2 + kcharge[37] = 0; // N2O + kcharge[38] = 0; // HNO + kcharge[39] = 0; // CN + kcharge[40] = 0; // HCN + kcharge[41] = 0; // H2CN + kcharge[42] = 0; // HCNN + kcharge[43] = 0; // HCNO + kcharge[44] = 0; // HOCN + kcharge[45] = 0; // HNCO + kcharge[46] = 0; // NCO + kcharge[47] = 0; // N2 + kcharge[48] = 0; // AR + kcharge[49] = 0; // C3H7 + kcharge[50] = 0; // C3H8 + kcharge[51] = 0; // CH2CHO + kcharge[52] = 0; // CH3CHO +} + +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ + + int kchrg[53]; + CKCHRG(kchrg); + + for (int id = 0; id < 53; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); + } } // compute an approx to the reaction Jacobian diff --git a/Support/Mechanism/Models/heptane_3sp/mechanism.H b/Support/Mechanism/Models/heptane_3sp/mechanism.H index e8c45c0a0..9879cc218 100644 --- a/Support/Mechanism/Models/heptane_3sp/mechanism.H +++ b/Support/Mechanism/Models/heptane_3sp/mechanism.H @@ -450,6 +450,43 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC7H16 + species[0] = +8.54355820e-02 - 1.05069357e-04 * T + 4.88837163e-08 * T2 - + 8.09579700e-12 * T3; + } else { + // species 0: NC7H16 + species[0] = +3.47675750e-02 - 2.36814258e-05 * T + 5.49895434e-09 * T2 - + 4.24521064e-13 * T3; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: O2 + species[1] = +1.12748635e-03 - 1.15123009e-06 * T + 3.94163169e-09 * T2 - + 3.50742157e-12 * T3; + // species 2: N2 + species[2] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; + } else { + // species 1: O2 + species[1] = +6.13519689e-04 - 2.51768398e-07 * T + 5.32584444e-11 * T2 - + 4.54574124e-15 * T3; + // species 2: N2 + species[2] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -1543,43 +1580,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC7H16 - species[0] = +8.54355820e-02 - 1.05069357e-04 * T + 4.88837163e-08 * T2 - - 8.09579700e-12 * T3; - } else { - // species 0: NC7H16 - species[0] = +3.47675750e-02 - 2.36814258e-05 * T + 5.49895434e-09 * T2 - - 4.24521064e-13 * T3; - } - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: O2 - species[1] = +1.12748635e-03 - 1.15123009e-06 * T + 3.94163169e-09 * T2 - - 3.50742157e-12 * T3; - // species 2: N2 - species[2] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - } else { - // species 1: O2 - species[1] = +6.13519689e-04 - 2.51768398e-07 * T + 5.32584444e-11 * T2 - - 4.54574124e-15 * T3; - // species 2: N2 - species[2] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/heptane_fc/mechanism.H b/Support/Mechanism/Models/heptane_fc/mechanism.H index e50e43af3..8651d72fa 100644 --- a/Support/Mechanism/Models/heptane_fc/mechanism.H +++ b/Support/Mechanism/Models/heptane_fc/mechanism.H @@ -3977,29 +3977,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[52]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 52; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -4007,620 +3988,413 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 - result += y[0] * - (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * - 0.0356964374955379; + species[0] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; // species 1: O - result += y[1] * - (+2.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - - 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * - 0.0625039064941559; + species[1] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + + 1.55627840e-12 * T3; // species 2: H2 - result += y[2] * - (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - - 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * - 0.4960317460317460; + species[2] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + + 1.65394880e-12 * T3; // species 5: H2O - result += y[5] * - (+3.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + - 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * - 0.0555092978073827; + species[5] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - + 1.00263520e-11 * T3; // species 6: O2 - result += y[6] * - (+3.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + - 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * - 0.0312519532470779; + species[6] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - + 3.50742160e-12 * T3; // species 8: H2O2 - result += y[8] * - (+3.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - - 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * - 0.0293996589639560; + species[8] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + + 9.88606000e-12 * T3; // species 9: CH - result += y[9] * - (+3.20020200e+00 + 2.07287600e-03 * T - 5.13443100e-06 * T2 + - 5.73389000e-09 * T3 - 1.95553300e-12 * T4) * - 0.0768108149627468; + species[9] = +2.07287600e-03 - 1.02688620e-05 * T + 1.72016700e-08 * T2 - + 7.82213200e-12 * T3; // species 10: HCO - result += y[10] * - (+2.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + - 1.08982500e-08 * T3 - 4.57488500e-12 * T4) * - 0.0344613688055690; + species[10] = +6.19914700e-03 - 1.92461680e-05 * T + 3.26947500e-08 * T2 - + 1.82995400e-11 * T3; // species 11: CH2 - result += y[11] * - (+3.76223700e+00 + 1.15981900e-03 * T + 2.48958500e-07 * T2 + - 8.80083600e-10 * T3 - 7.33243500e-13 * T4) * - 0.0712910814857061; + species[11] = +1.15981900e-03 + 4.97917000e-07 * T + 2.64025080e-09 * T2 - + 2.93297400e-12 * T3; // species 12: CO2 - result += y[12] * - (+2.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + - 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * - 0.0227226249176305; + species[12] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - + 8.46912000e-12 * T3; // species 13: CO - result += y[13] * - (+3.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + - 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * - 0.0357015351660121; + species[13] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - + 9.89980400e-12 * T3; // species 14: CH2O - result += y[14] * - (+1.65273100e+00 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + - 2.05003100e-08 * T3 - 8.41323700e-12 * T4) * - 0.0333044694598015; + species[14] = +1.26314400e-02 - 3.77633600e-05 * T + 6.15009300e-08 * T2 - + 3.36529480e-11 * T3; // species 15: CH2GSG - result += y[15] * - (+3.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + - 2.49255100e-09 * T3 - 1.98126600e-12 * T4) * - 0.0712910814857061; + species[15] = -1.69908900e-04 + 2.05073800e-06 * T + 7.47765300e-09 * T2 - + 7.92506400e-12 * T3; // species 16: CH3 - result += y[16] * - (+2.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + - 1.62182900e-08 * T3 - 5.86495300e-12 * T4) * - 0.0665114732291320; + species[16] = +1.11241000e-02 - 3.36044000e-05 * T + 4.86548700e-08 * T2 - + 2.34598120e-11 * T3; // species 17: CH3O - result += y[17] * - (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - - 7.37763600e-09 * T3 + 2.07561100e-12 * T4) * - 0.0322227234645872; + species[17] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + + 8.30244400e-12 * T3; // species 18: CH4 - result += y[18] * - (+7.78741500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + - 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * - 0.0623324814560868; + species[18] = +1.74766800e-02 - 5.56681800e-05 * T + 9.14912400e-08 * T2 - + 4.89572400e-11 * T3; // species 19: CH3OH - result += y[19] * - (+2.66011500e+00 + 7.34150800e-03 * T + 7.17005100e-06 * T2 - - 8.79319400e-09 * T3 + 2.39057000e-12 * T4) * - 0.0312090381374446; + species[19] = +7.34150800e-03 + 1.43401020e-05 * T - 2.63795820e-08 * T2 + + 9.56228000e-12 * T3; // species 21: C2H5 - result += y[21] * - (+2.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + - 9.33870300e-10 * T3 - 3.92777300e-12 * T4) * - 0.0344091941366733; + species[21] = +8.71913300e-03 + 8.83967800e-06 * T + 2.80161090e-09 * T2 - + 1.57110920e-11 * T3; // species 22: CH2CO - result += y[22] * - (+2.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - - 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * - 0.0237885672145967; + species[22] = +1.21187100e-02 - 4.69009200e-06 * T - 1.94000550e-08 * T2 + + 1.56225960e-11 * T3; // species 26: C2H2 - result += y[26] * - (+2.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + - 9.07899200e-09 * T3 - 1.91274600e-12 * T4) * - 0.0384054074813734; + species[26] = +1.51904500e-02 - 3.23263800e-05 * T + 2.72369760e-08 * T2 - + 7.65098400e-12 * T3; // species 27: HCCO - result += y[27] * - (+5.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - - 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * - 0.0243730044602598; + species[27] = +4.45347800e-03 + 4.53656600e-07 * T - 4.44628500e-09 * T2 + + 9.00296800e-13 * T3; // species 28: C2H3 - result += y[28] * - (+2.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - - 1.32164200e-09 * T3 - 1.18478400e-12 * T4) * - 0.0369740442209569; + species[28] = +7.37147600e-03 + 4.21974600e-06 * T - 3.96492600e-09 * T2 - + 4.73913600e-12 * T3; // species 29: CH2CHO - result += y[29] * - (+3.40906200e+00 + 1.07385700e-02 * T + 1.89149200e-06 * T2 - - 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * - 0.0232315019165989; + species[29] = +1.07385700e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + + 1.14695400e-11 * T3; // species 31: C2H4 - result += y[31] * - (-8.61488000e-01 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + - 2.78515200e-08 * T3 - 9.73787900e-12 * T4) * - 0.0356455407428531; + species[31] = +2.79616300e-02 - 6.77735400e-05 * T + 8.35545600e-08 * T2 - + 3.89515160e-11 * T3; // species 33: CH3CO - result += y[33] * - (+3.12527800e+00 + 9.77822000e-03 * T + 4.52144800e-06 * T2 - - 9.00946200e-09 * T3 + 3.19371800e-12 * T4) * - 0.0232315019165989; + species[33] = +9.77822000e-03 + 9.04289600e-06 * T - 2.70283860e-08 * T2 + + 1.27748720e-11 * T3; // species 35: C3H2 - result += y[35] * - (+3.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + - 4.26801900e-08 * T3 - 1.48215200e-11 * T4) * - 0.0262818996557071; + species[35] = +2.48257200e-02 - 9.18327400e-05 * T + 1.28040570e-07 * T2 - + 5.92860800e-11 * T3; // species 36: C3H3 - result += y[36] * - (+4.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - - 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * - 0.0256036049875823; + species[36] = +1.10802800e-02 + 5.58664600e-07 * T - 1.64376360e-08 * T2 + + 7.79851600e-12 * T3; // species 39: NXC3H7 - result += y[39] * - (+1.92253700e+00 + 2.47892700e-02 * T + 1.81024900e-06 * T2 - - 1.78326600e-08 * T3 + 8.58299600e-12 * T4) * - 0.0232077792476038; + species[39] = +2.47892700e-02 + 3.62049800e-06 * T - 5.34979800e-08 * T2 + + 3.43319840e-11 * T3; } else { // species 0: N2 - result += y[0] * - (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + - 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[0] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; // species 1: O - result += y[1] * - (+2.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + - 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * - 0.0625039064941559; + species[1] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - + 1.74722080e-15 * T3; // species 2: H2 - result += y[2] * - (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - - 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * - 0.4960317460317460; + species[2] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + + 6.33100800e-15 * T3; // species 5: H2O - result += y[5] * - (+2.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + - 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * - 0.0555092978073827; + species[5] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - + 2.55664720e-14 * T3; // species 6: O2 - result += y[6] * - (+3.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + - 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * - 0.0312519532470779; + species[6] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - + 4.54574000e-15 * T3; // species 8: H2O2 - result += y[8] * - (+4.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + - 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * - 0.0293996589639560; + species[8] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - + 5.72661600e-14 * T3; // species 9: CH - result += y[9] * - (+2.19622300e+00 + 2.34038100e-03 * T - 7.05820100e-07 * T2 + - 9.00758200e-11 * T3 - 3.85504000e-15 * T4) * - 0.0768108149627468; + species[9] = +2.34038100e-03 - 1.41164020e-06 * T + 2.70227460e-10 * T2 - + 1.54201600e-14 * T3; // species 10: HCO - result += y[10] * - (+3.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + - 2.47057300e-10 * T3 - 1.71385100e-14 * T4) * - 0.0344613688055690; + species[10] = +3.34557300e-03 - 2.67001200e-06 * T + 7.41171900e-10 * T2 - + 6.85540400e-14 * T3; // species 11: CH2 - result += y[11] * - (+3.63640800e+00 + 1.93305700e-03 * T - 1.68701600e-07 * T2 - - 1.00989900e-10 * T3 + 1.80825600e-14 * T4) * - 0.0712910814857061; + species[11] = +1.93305700e-03 - 3.37403200e-07 * T - 3.02969700e-10 * T2 + + 7.23302400e-14 * T3; // species 12: CO2 - result += y[12] * - (+4.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + - 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * - 0.0227226249176305; + species[12] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - + 6.67613200e-14 * T3; // species 13: CO - result += y[13] * - (+3.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + - 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * - 0.0357015351660121; - // species 14: CH2O - result += y[14] * - (+2.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + - 4.73715300e-10 * T3 - 3.21251700e-14 * T4) * - 0.0333044694598015; + species[13] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - + 2.76438080e-14 * T3; + // species 14: CH2O + species[14] = +6.68132100e-03 - 5.25791000e-06 * T + 1.42114590e-09 * T2 - + 1.28500680e-13 * T3; // species 15: CH2GSG - result += y[15] * - (+3.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - - 1.10467300e-10 * T3 + 2.02135000e-14 * T4) * - 0.0712910814857061; + species[15] = +2.06678800e-03 - 3.82823200e-07 * T - 3.31401900e-10 * T2 + + 8.08540000e-14 * T3; // species 16: CH3 - result += y[16] * - (+2.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + - 3.78516100e-10 * T3 - 2.45215900e-14 * T4) * - 0.0665114732291320; + species[16] = +6.13797400e-03 - 4.46069000e-06 * T + 1.13554830e-09 * T2 - + 9.80863600e-14 * T3; // species 17: CH3O - result += y[17] * - (+3.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + - 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * - 0.0322227234645872; + species[17] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - + 8.45046400e-14 * T3; // species 18: CH4 - result += y[18] * - (+1.68347900e+00 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + - 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * - 0.0623324814560868; + species[18] = +1.02372400e-02 - 7.75025800e-06 * T + 2.03567550e-09 * T2 - + 1.80136920e-13 * T3; // species 19: CH3OH - result += y[19] * - (+4.02906100e+00 + 9.37659300e-03 * T - 3.05025400e-06 * T2 + - 4.35879300e-10 * T3 - 2.22472300e-14 * T4) * - 0.0312090381374446; + species[19] = +9.37659300e-03 - 6.10050800e-06 * T + 1.30763790e-09 * T2 - + 8.89889200e-14 * T3; // species 21: C2H5 - result += y[21] * - (+7.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - - 2.34787900e-10 * T3 + 3.88087700e-14 * T4) * - 0.0344091941366733; + species[21] = +6.48407700e-03 - 1.28561300e-06 * T - 7.04363700e-10 * T2 + + 1.55235080e-13 * T3; // species 22: CH2CO - result += y[22] * - (+6.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + - 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * - 0.0237885672145967; + species[22] = +5.80484000e-03 - 3.84190800e-06 * T + 8.38345500e-10 * T2 - + 5.83547200e-14 * T3; // species 26: C2H2 - result += y[26] * - (+4.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + - 3.28637900e-10 * T3 - 2.15671000e-14 * T4) * - 0.0384054074813734; + species[26] = +5.37603900e-03 - 3.82563400e-06 * T + 9.85913700e-10 * T2 - + 8.62684000e-14 * T3; // species 27: HCCO - result += y[27] * - (+6.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - - 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * - 0.0243730044602598; + species[27] = +2.00040000e-03 - 4.05521400e-07 * T - 3.12339600e-10 * T2 + + 7.86066000e-14 * T3; // species 28: C2H3 - result += y[28] * - (+5.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - - 1.44126700e-10 * T3 + 2.37864400e-14 * T4) * - 0.0369740442209569; + species[28] = +4.01774600e-03 - 7.93348000e-07 * T - 4.32380100e-10 * T2 + + 9.51457600e-14 * T3; // species 29: CH2CHO - result += y[29] * - (+5.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + - 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * - 0.0232315019165989; + species[29] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - + 8.70406800e-14 * T3; // species 31: C2H4 - result += y[31] * - (+3.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + - 7.84460100e-10 * T3 - 5.26684800e-14 * T4) * - 0.0356455407428531; + species[31] = +1.14851800e-02 - 8.83677000e-06 * T + 2.35338030e-09 * T2 - + 2.10673920e-13 * T3; // species 33: CH3CO - result += y[33] * - (+5.61227900e+00 + 8.44988600e-03 * T - 2.85414700e-06 * T2 + - 4.23837600e-10 * T3 - 2.26840400e-14 * T4) * - 0.0232315019165989; + species[33] = +8.44988600e-03 - 5.70829400e-06 * T + 1.27151280e-09 * T2 - + 9.07361600e-14 * T3; // species 35: C3H2 - result += y[35] * - (+7.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - - 6.45559900e-11 * T3 + 1.66388700e-14 * T4) * - 0.0262818996557071; + species[35] = +2.74874900e-03 - 8.74188600e-07 * T - 1.93667970e-10 * T2 + + 6.65554800e-14 * T3; // species 36: C3H3 - result += y[36] * - (+8.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - - 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * - 0.0256036049875823; + species[36] = +4.35719500e-03 - 8.21813400e-07 * T - 7.10616900e-10 * T2 + + 1.75060800e-13 * T3; // species 39: NXC3H7 - result += y[39] * - (+7.97829100e+00 + 1.57611300e-02 * T - 5.17324300e-06 * T2 + - 7.44389200e-10 * T3 - 3.82497800e-14 * T4) * - 0.0232077792476038; + species[39] = +1.57611300e-02 - 1.03464860e-05 * T + 2.23316760e-09 * T2 - + 1.52999120e-13 * T3; } // species with no change at a midpoint T // species 3: H - result += y[3] * - (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; + species[3] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH - result += y[4] * - (+3.43586219e+00 + 2.02235804e-04 * T - 1.13546412e-07 * T2 + - 2.42445149e-10 * T3 - 7.43651031e-14 * T4) * - 0.0587993179279120; + species[4] = +2.02235804e-04 - 2.27092824e-07 * T + 7.27335447e-10 * T2 - + 2.97460412e-13 * T3; } else { // species 4: OH - result += y[4] * - (+2.62599754e+00 + 1.31992406e-03 * T - 3.59724670e-07 * T2 + - 4.25630800e-11 * T3 - 1.82048016e-15 * T4) * - 0.0587993179279120; + species[4] = +1.31992406e-03 - 7.19449340e-07 * T + 1.27689240e-10 * T2 - + 7.28192064e-15 * T3; } // species with midpoint at T=1390 kelvin if (T < 1390) { // species 7: HO2 - result += y[7] * - (+3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * - 0.0302975216627280; + species[7] = +3.66767950e-03 - 1.86477024e-06 * T - 9.77558757e-10 * T2 + + 6.04559648e-13 * T3; // species 25: CH3O2H - result += y[25] * - (+3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * - 0.0208155533814866; + species[25] = +1.90129767e-02 - 2.26772574e-05 * T + 1.02091996e-08 * T2 - + 1.64732089e-12 * T3; } else { // species 7: HO2 - result += y[7] * - (+4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * - 0.0302975216627280; + species[7] = +2.38452835e-03 - 1.61269598e-06 * T + 3.72575169e-10 * T2 - + 2.86560043e-14 * T3; // species 25: CH3O2H - result += y[25] * - (+8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * - 0.0208155533814866; + species[25] = +8.06817909e-03 - 5.54189842e-06 * T + 1.29399673e-09 * T2 - + 1.00276858e-13 * T3; } // species with midpoint at T=1384 kelvin if (T < 1384) { // species 20: C2H6 - result += y[20] * - (-2.52854344e-02 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + - 2.08340901e-09 * T3 - 5.29868616e-14 * T4) * - 0.0332557366145660; + species[20] = +2.40764754e-02 - 2.23786944e-05 * T + 6.25022703e-09 * T2 - + 2.11947446e-13 * T3; // species 40: NXC3H7O2 - result += y[40] * - (+2.10731492e+00 + 3.96164986e-02 * T - 2.49491599e-05 * T2 + - 8.59450300e-09 * T3 - 1.31240330e-12 * T4) * - 0.0133178845872122; + species[40] = +3.96164986e-02 - 4.98983198e-05 * T + 2.57835090e-08 * T2 - + 5.24961320e-12 * T3; } else { // species 20: C2H6 - result += y[20] * - (+6.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + - 6.87391726e-10 * T3 - 3.98901732e-14 * T4) * - 0.0332557366145660; + species[20] = +1.29236361e-02 - 8.85054392e-06 * T + 2.06217518e-09 * T2 - + 1.59560693e-13 * T3; // species 40: NXC3H7O2 - result += y[40] * - (+1.26327059e+01 + 1.69910726e-02 * T - 5.88866873e-06 * T2 + - 9.22195396e-10 * T3 - 5.38230675e-14 * T4) * - 0.0133178845872122; + species[40] = +1.69910726e-02 - 1.17773375e-05 * T + 2.76658619e-09 * T2 - + 2.15292270e-13 * T3; } // species with midpoint at T=1376 kelvin if (T < 1376) { // species 23: HOCHO - result += y[23] * - (+1.43548185e+00 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + - 3.32132977e-09 * T3 - 4.02176103e-13 * T4) * - 0.0217273221075502; + species[23] = +1.63363016e-02 - 2.12514842e-05 * T + 9.96398931e-09 * T2 - + 1.60870441e-12 * T3; } else { // species 23: HOCHO - result += y[23] * - (+6.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + - 2.89719163e-10 * T3 - 1.70892199e-14 * T4) * - 0.0217273221075502; + species[23] = +5.14289368e-03 - 3.64477026e-06 * T + 8.69157489e-10 * T2 - + 6.83568796e-14 * T3; } // species with midpoint at T=1385 kelvin if (T < 1385) { // species 24: CH3O2 - result += y[24] * - (+4.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + - 2.09409267e-10 * T3 + 4.18339103e-14 * T4) * - 0.0212616673399528; + species[24] = +1.00873599e-02 - 6.43012368e-06 * T + 6.28227801e-10 * T2 + + 1.67335641e-13 * T3; // species 45: PXC4H9O2 - result += y[45] * - (+1.94363650e+00 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + - 1.13064860e-08 * T3 - 1.70118606e-12 * T4) * - 0.0112215813452432; + species[45] = +5.15513163e-02 - 6.56568800e-05 * T + 3.39194580e-08 * T2 - + 6.80474424e-12 * T3; } else { // species 24: CH3O2 - result += y[24] * - (+5.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + - 4.13891337e-10 * T3 - 2.39007330e-14 * T4) * - 0.0212616673399528; + species[24] = +7.90728626e-03 - 5.36492468e-06 * T + 1.24167401e-09 * T2 - + 9.56029320e-14 * T3; // species 45: PXC4H9O2 - result += y[45] * - (+1.57845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + - 1.16558071e-09 * T3 - 6.79885609e-14 * T4) * - 0.0112215813452432; + species[45] = +2.15210910e-02 - 1.48981803e-05 * T + 3.49674213e-09 * T2 - + 2.71954244e-13 * T3; } // species with midpoint at T=1388 kelvin if (T < 1388) { // species 30: C3H6 - result += y[30] * - (+3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + - 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * - 0.0237636938285687; + species[30] = +2.89107662e-02 - 3.09773616e-05 * T + 1.16644263e-08 * T2 - + 1.35156141e-12 * T3; } else { // species 30: C3H6 - result += y[30] * - (+8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + - 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * - 0.0237636938285687; + species[30] = +1.37023634e-02 - 9.32499466e-06 * T + 2.16376321e-09 * T2 - + 1.66948050e-13 * T3; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 32: C2H5O - result += y[32] * - (+4.94420708e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + - 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * - 0.0221921395441735; + species[32] = +2.71774434e-02 - 3.31818020e-05 * T + 1.54561260e-08 * T2 - + 2.59398766e-12 * T3; } else { // species 32: C2H5O - result += y[32] * - (+7.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + - 5.94414105e-10 * T3 - 3.43894538e-14 * T4) * - 0.0221921395441735; + species[32] = +1.13072907e-02 - 7.68842842e-06 * T + 1.78324232e-09 * T2 - + 1.37557815e-13 * T3; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 34: C2H5O2 - result += y[34] * - (+2.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + - 5.87951878e-09 * T3 - 9.20899069e-13 * T4) * - 0.0163773337700622; + species[34] = +2.76942578e-02 - 3.41608212e-05 * T + 1.76385563e-08 * T2 - + 3.68359628e-12 * T3; // species 50: C7H15X2 - result += y[50] * - (-3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * - 0.0100809500287307; + species[50] = +7.56726570e-02 - 8.14947268e-05 * T + 2.79803683e-08 * T2 - + 1.96944298e-12 * T3; } else { // species 34: C2H5O2 - result += y[34] * - (+9.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + - 6.77583033e-10 * T3 - 3.95784568e-14 * T4) * - 0.0163773337700622; + species[34] = +1.24472545e-02 - 8.64323152e-06 * T + 2.03274910e-09 * T2 - + 1.58313827e-13 * T3; // species 50: C7H15X2 - result += y[50] * - (+2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * - 0.0100809500287307; + species[50] = +3.23324804e-02 - 2.18547614e-05 * T + 5.05071180e-09 * T2 - + 3.88709636e-13 * T3; } // species with midpoint at T=1400 kelvin if (T < 1400) { // species 37: C3H4XA - result += y[37] * - (+2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * - 0.0249594409085237; + species[37] = +1.63343700e-02 - 3.52990000e-06 * T - 1.39420950e-08 * T2 + + 6.91652400e-12 * T3; } else { // species 37: C3H4XA - result += y[37] * - (+9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * - 0.0249594409085237; + species[37] = +5.30213800e-03 - 7.40223600e-07 * T - 9.07915800e-10 * T2 + + 2.03583240e-13 * T3; } // species with midpoint at T=1397 kelvin if (T < 1397) { // species 38: C3H5XA - result += y[38] * - (-5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * - 0.0243468945535997; + species[38] = +3.34559100e-02 - 5.06802054e-05 * T + 3.08597262e-08 * T2 - + 6.93033360e-12 * T3; // species 48: C5H11X1 - result += y[48] * - (-9.05255912e-01 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + - 1.46093470e-08 * T3 - 2.18859615e-12 * T4) * - 0.0140561966743039; + species[48] = +6.10632852e-02 - 8.18983650e-05 * T + 4.38280410e-08 * T2 - + 8.75438460e-12 * T3; } else { // species 38: C3H5XA - result += y[38] * - (+8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * - 0.0243468945535997; + species[38] = +1.12695483e-02 - 7.67585728e-06 * T + 1.78217736e-09 * T2 - + 1.37567212e-13 * T3; // species 48: C5H11X1 - result += y[48] * - (+1.53234740e+01 + 2.39041200e-02 * T - 8.14771619e-06 * T2 + - 1.26176236e-09 * T3 - 7.30677335e-14 * T4) * - 0.0140561966743039; + species[48] = +2.39041200e-02 - 1.62954324e-05 * T + 3.78528708e-09 * T2 - + 2.92270934e-13 * T3; } // species with midpoint at T=1398 kelvin if (T < 1398) { // species 41: C4H6 - result += y[41] * - (-1.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + - 1.91549552e-08 * T3 - 3.57158507e-12 * T4) * - 0.0184870221104784; + species[41] = +4.78706062e-02 - 8.30893600e-05 * T + 5.74648656e-08 * T2 - + 1.42863403e-11 * T3; } else { // species 41: C4H6 - result += y[41] * - (+1.11633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + - 7.29693836e-10 * T3 - 4.23486203e-14 * T4) * - 0.0184870221104784; + species[41] = +1.37163965e-02 - 9.39431566e-06 * T + 2.18908151e-09 * T2 - + 1.69394481e-13 * T3; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 42: C4H7 - result += y[42] * - (-3.50508352e-01 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + - 1.05403914e-08 * T3 - 1.60059854e-12 * T4) * - 0.0181488203266788; + species[42] = +4.26511243e-02 - 5.81958746e-05 * T + 3.16211742e-08 * T2 - + 6.40239416e-12 * T3; // species 43: C4H8X1 - result += y[43] * - (-8.31372089e-01 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + - 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * - 0.0178227703714265; + species[43] = +4.52580978e-02 - 5.87317118e-05 * T + 3.00661308e-08 * T2 - + 5.72766720e-12 * T3; // species 46: C5H9 - result += y[46] * - (-1.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + - 1.26883901e-08 * T3 - 1.78538835e-12 * T4) * - 0.0144661275623128; + species[46] = +5.57608487e-02 - 7.40287856e-05 * T + 3.80651703e-08 * T2 - + 7.14155340e-12 * T3; // species 47: C5H10X1 - result += y[47] * - (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + - 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * - 0.0142582162971412; + species[47] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - + 7.18439156e-12 * T3; // species 49: C6H12X1 - result += y[49] * - (-1.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + - 1.56967343e-08 * T3 - 2.21296175e-12 * T4) * - 0.0118818469142844; + species[49] = +6.98655426e-02 - 9.18816044e-05 * T + 4.70902029e-08 * T2 - + 8.85184700e-12 * T3; } else { // species 42: C4H7 - result += y[42] * - (+1.12103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + - 8.45941053e-10 * T3 - 4.89772739e-14 * T4) * - 0.0181488203266788; + species[42] = +1.60483196e-02 - 1.09300458e-05 * T + 2.53782316e-09 * T2 - + 1.95909096e-13 * T3; // species 43: C4H8X1 - result += y[43] * - (+1.13508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + - 9.54652959e-10 * T3 - 5.53089641e-14 * T4) * - 0.0178227703714265; + species[43] = +1.80617877e-02 - 1.23218606e-05 * T + 2.86395888e-09 * T2 - + 2.21235856e-13 * T3; // species 46: C5H9 - result += y[46] * - (+1.41860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + - 1.09607133e-09 * T3 - 6.35322208e-14 * T4) * - 0.0144661275623128; + species[46] = +2.07128899e-02 - 1.41392123e-05 * T + 3.28821399e-09 * T2 - + 2.54128883e-13 * T3; // species 47: C5H10X1 - result += y[47] * - (+1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + - 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * - 0.0142582162971412; + species[47] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - + 2.73754056e-13 * T3; // species 49: C6H12X1 - result += y[49] * - (+1.78337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + - 1.40819768e-09 * T3 - 8.15124244e-14 * T4) * - 0.0118818469142844; + species[49] = +2.67377658e-02 - 1.82007355e-05 * T + 4.22459304e-09 * T2 - + 3.26049698e-13 * T3; } // species with midpoint at T=1395 kelvin if (T < 1395) { // species 44: PXC4H9 - result += y[44] * - (-4.37779725e-01 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + - 1.09786472e-08 * T3 - 1.62010664e-12 * T4) * - 0.0175082288675678; + species[44] = +4.78972364e-02 - 6.28046318e-05 * T + 3.29359416e-08 * T2 - + 6.48042656e-12 * T3; } else { // species 44: PXC4H9 - result += y[44] * - (+1.21510082e+01 + 1.94310717e-02 * T - 6.61577950e-06 * T2 + - 1.02375136e-09 * T3 - 5.92529707e-14 * T4) * - 0.0175082288675678; + species[44] = +1.94310717e-02 - 1.32315590e-05 * T + 3.07125408e-09 * T2 - + 2.37011883e-13 * T3; } // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NXC7H16 - result += y[51] * - (-1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * - 0.0099795419390250; + species[51] = +8.54355820e-02 - 1.05069357e-04 * T + 4.88837163e-08 * T2 - + 8.09579700e-12 * T3; } else { // species 51: NXC7H16 - result += y[51] * - (+2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + - 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * - 0.0099795419390250; + species[51] = +3.47675750e-02 - 2.36814258e-05 * T + 5.49895434e-09 * T2 - + 4.24521064e-13 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[52]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[52]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 52; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -4629,283 +4403,283 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 0: N2 result += y[0] * - (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * 0.0356964374955379; // species 1: O result += y[1] * - (+1.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - + (+2.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * 0.0625039064941559; // species 2: H2 result += y[2] * - (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - + (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * 0.4960317460317460; // species 5: H2O result += y[5] * - (+2.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + + (+3.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * 0.0555092978073827; // species 6: O2 result += y[6] * - (+2.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + + (+3.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * 0.0312519532470779; // species 8: H2O2 result += y[8] * - (+2.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - + (+3.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * 0.0293996589639560; // species 9: CH result += y[9] * - (+2.20020200e+00 + 2.07287600e-03 * T - 5.13443100e-06 * T2 + + (+3.20020200e+00 + 2.07287600e-03 * T - 5.13443100e-06 * T2 + 5.73389000e-09 * T3 - 1.95553300e-12 * T4) * 0.0768108149627468; // species 10: HCO result += y[10] * - (+1.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + + (+2.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + 1.08982500e-08 * T3 - 4.57488500e-12 * T4) * 0.0344613688055690; // species 11: CH2 result += y[11] * - (+2.76223700e+00 + 1.15981900e-03 * T + 2.48958500e-07 * T2 + + (+3.76223700e+00 + 1.15981900e-03 * T + 2.48958500e-07 * T2 + 8.80083600e-10 * T3 - 7.33243500e-13 * T4) * 0.0712910814857061; // species 12: CO2 result += y[12] * - (+1.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + + (+2.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * 0.0227226249176305; // species 13: CO result += y[13] * - (+2.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + + (+3.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * 0.0357015351660121; // species 14: CH2O result += y[14] * - (+6.52731000e-01 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + + (+1.65273100e+00 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + 2.05003100e-08 * T3 - 8.41323700e-12 * T4) * 0.0333044694598015; // species 15: CH2GSG result += y[15] * - (+2.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + + (+3.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + 2.49255100e-09 * T3 - 1.98126600e-12 * T4) * 0.0712910814857061; // species 16: CH3 result += y[16] * - (+1.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + + (+2.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + 1.62182900e-08 * T3 - 5.86495300e-12 * T4) * 0.0665114732291320; // species 17: CH3O result += y[17] * - (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - 7.37763600e-09 * T3 + 2.07561100e-12 * T4) * 0.0322227234645872; // species 18: CH4 result += y[18] * - (-2.21258500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + + (+7.78741500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * 0.0623324814560868; // species 19: CH3OH result += y[19] * - (+1.66011500e+00 + 7.34150800e-03 * T + 7.17005100e-06 * T2 - + (+2.66011500e+00 + 7.34150800e-03 * T + 7.17005100e-06 * T2 - 8.79319400e-09 * T3 + 2.39057000e-12 * T4) * 0.0312090381374446; // species 21: C2H5 result += y[21] * - (+1.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + + (+2.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + 9.33870300e-10 * T3 - 3.92777300e-12 * T4) * 0.0344091941366733; // species 22: CH2CO result += y[22] * - (+1.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - + (+2.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * 0.0237885672145967; // species 26: C2H2 result += y[26] * - (+1.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + + (+2.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + 9.07899200e-09 * T3 - 1.91274600e-12 * T4) * 0.0384054074813734; // species 27: HCCO result += y[27] * - (+4.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - + (+5.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * 0.0243730044602598; // species 28: C2H3 result += y[28] * - (+1.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - + (+2.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - 1.32164200e-09 * T3 - 1.18478400e-12 * T4) * 0.0369740442209569; // species 29: CH2CHO result += y[29] * - (+2.40906200e+00 + 1.07385700e-02 * T + 1.89149200e-06 * T2 - + (+3.40906200e+00 + 1.07385700e-02 * T + 1.89149200e-06 * T2 - 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * 0.0232315019165989; // species 31: C2H4 result += y[31] * - (-1.86148800e+00 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + + (-8.61488000e-01 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + 2.78515200e-08 * T3 - 9.73787900e-12 * T4) * 0.0356455407428531; // species 33: CH3CO result += y[33] * - (+2.12527800e+00 + 9.77822000e-03 * T + 4.52144800e-06 * T2 - + (+3.12527800e+00 + 9.77822000e-03 * T + 4.52144800e-06 * T2 - 9.00946200e-09 * T3 + 3.19371800e-12 * T4) * 0.0232315019165989; // species 35: C3H2 result += y[35] * - (+2.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + + (+3.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + 4.26801900e-08 * T3 - 1.48215200e-11 * T4) * 0.0262818996557071; // species 36: C3H3 result += y[36] * - (+3.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - + (+4.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * 0.0256036049875823; // species 39: NXC3H7 result += y[39] * - (+9.22537000e-01 + 2.47892700e-02 * T + 1.81024900e-06 * T2 - + (+1.92253700e+00 + 2.47892700e-02 * T + 1.81024900e-06 * T2 - 1.78326600e-08 * T3 + 8.58299600e-12 * T4) * 0.0232077792476038; } else { // species 0: N2 result += y[0] * - (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + + (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; // species 1: O result += y[1] * - (+1.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + + (+2.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * 0.0625039064941559; // species 2: H2 result += y[2] * - (+1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - + (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * 0.4960317460317460; // species 5: H2O result += y[5] * - (+1.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + + (+2.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * 0.0555092978073827; // species 6: O2 result += y[6] * - (+2.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + + (+3.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * 0.0312519532470779; // species 8: H2O2 result += y[8] * - (+3.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + + (+4.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * 0.0293996589639560; // species 9: CH result += y[9] * - (+1.19622300e+00 + 2.34038100e-03 * T - 7.05820100e-07 * T2 + + (+2.19622300e+00 + 2.34038100e-03 * T - 7.05820100e-07 * T2 + 9.00758200e-11 * T3 - 3.85504000e-15 * T4) * 0.0768108149627468; // species 10: HCO result += y[10] * - (+2.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + + (+3.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + 2.47057300e-10 * T3 - 1.71385100e-14 * T4) * 0.0344613688055690; // species 11: CH2 result += y[11] * - (+2.63640800e+00 + 1.93305700e-03 * T - 1.68701600e-07 * T2 - + (+3.63640800e+00 + 1.93305700e-03 * T - 1.68701600e-07 * T2 - 1.00989900e-10 * T3 + 1.80825600e-14 * T4) * 0.0712910814857061; // species 12: CO2 result += y[12] * - (+3.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + + (+4.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * 0.0227226249176305; // species 13: CO result += y[13] * - (+2.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + + (+3.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * 0.0357015351660121; // species 14: CH2O result += y[14] * - (+1.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + + (+2.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + 4.73715300e-10 * T3 - 3.21251700e-14 * T4) * 0.0333044694598015; // species 15: CH2GSG result += y[15] * - (+2.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - + (+3.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - 1.10467300e-10 * T3 + 2.02135000e-14 * T4) * 0.0712910814857061; // species 16: CH3 result += y[16] * - (+1.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + + (+2.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + 3.78516100e-10 * T3 - 2.45215900e-14 * T4) * 0.0665114732291320; // species 17: CH3O result += y[17] * - (+2.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + (+3.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * 0.0322227234645872; // species 18: CH4 result += y[18] * - (+6.83479000e-01 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + + (+1.68347900e+00 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * 0.0623324814560868; // species 19: CH3OH result += y[19] * - (+3.02906100e+00 + 9.37659300e-03 * T - 3.05025400e-06 * T2 + + (+4.02906100e+00 + 9.37659300e-03 * T - 3.05025400e-06 * T2 + 4.35879300e-10 * T3 - 2.22472300e-14 * T4) * 0.0312090381374446; // species 21: C2H5 result += y[21] * - (+6.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - + (+7.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - 2.34787900e-10 * T3 + 3.88087700e-14 * T4) * 0.0344091941366733; // species 22: CH2CO result += y[22] * - (+5.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + + (+6.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * 0.0237885672145967; // species 26: C2H2 result += y[26] * - (+3.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + + (+4.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + 3.28637900e-10 * T3 - 2.15671000e-14 * T4) * 0.0384054074813734; // species 27: HCCO result += y[27] * - (+5.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - + (+6.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * 0.0243730044602598; // species 28: C2H3 result += y[28] * - (+4.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - + (+5.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - 1.44126700e-10 * T3 + 2.37864400e-14 * T4) * 0.0369740442209569; // species 29: CH2CHO result += y[29] * - (+4.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + + (+5.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * 0.0232315019165989; // species 31: C2H4 result += y[31] * - (+2.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + + (+3.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + 7.84460100e-10 * T3 - 5.26684800e-14 * T4) * 0.0356455407428531; // species 33: CH3CO result += y[33] * - (+4.61227900e+00 + 8.44988600e-03 * T - 2.85414700e-06 * T2 + + (+5.61227900e+00 + 8.44988600e-03 * T - 2.85414700e-06 * T2 + 4.23837600e-10 * T3 - 2.26840400e-14 * T4) * 0.0232315019165989; // species 35: C3H2 result += y[35] * - (+6.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - + (+7.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - 6.45559900e-11 * T3 + 1.66388700e-14 * T4) * 0.0262818996557071; // species 36: C3H3 result += y[36] * - (+7.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - + (+8.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * 0.0256036049875823; // species 39: NXC3H7 result += y[39] * - (+6.97829100e+00 + 1.57611300e-02 * T - 5.17324300e-06 * T2 + + (+7.97829100e+00 + 1.57611300e-02 * T - 5.17324300e-06 * T2 + 7.44389200e-10 * T3 - 3.82497800e-14 * T4) * 0.0232077792476038; } @@ -4913,7 +4687,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species with no change at a midpoint T // species 3: H result += y[3] * - (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.9920634920634921; @@ -4921,13 +4695,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1357) { // species 4: OH result += y[4] * - (+2.43586219e+00 + 2.02235804e-04 * T - 1.13546412e-07 * T2 + + (+3.43586219e+00 + 2.02235804e-04 * T - 1.13546412e-07 * T2 + 2.42445149e-10 * T3 - 7.43651031e-14 * T4) * 0.0587993179279120; } else { // species 4: OH result += y[4] * - (+1.62599754e+00 + 1.31992406e-03 * T - 3.59724670e-07 * T2 + + (+2.62599754e+00 + 1.31992406e-03 * T - 3.59724670e-07 * T2 + 4.25630800e-11 * T3 - 1.82048016e-15 * T4) * 0.0587993179279120; } @@ -4936,23 +4710,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1390) { // species 7: HO2 result += y[7] * - (+2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + (+3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * 0.0302975216627280; // species 25: CH3O2H result += y[25] * - (+2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + (+3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * 0.0208155533814866; } else { // species 7: HO2 result += y[7] * - (+3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + (+4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * 0.0302975216627280; // species 25: CH3O2H result += y[25] * - (+7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + (+8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * 0.0208155533814866; } @@ -4961,23 +4735,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1384) { // species 20: C2H6 result += y[20] * - (-1.02528543e+00 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + + (-2.52854344e-02 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + 2.08340901e-09 * T3 - 5.29868616e-14 * T4) * 0.0332557366145660; // species 40: NXC3H7O2 result += y[40] * - (+1.10731492e+00 + 3.96164986e-02 * T - 2.49491599e-05 * T2 + + (+2.10731492e+00 + 3.96164986e-02 * T - 2.49491599e-05 * T2 + 8.59450300e-09 * T3 - 1.31240330e-12 * T4) * 0.0133178845872122; } else { // species 20: C2H6 result += y[20] * - (+5.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + + (+6.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + 6.87391726e-10 * T3 - 3.98901732e-14 * T4) * 0.0332557366145660; // species 40: NXC3H7O2 result += y[40] * - (+1.16327059e+01 + 1.69910726e-02 * T - 5.88866873e-06 * T2 + + (+1.26327059e+01 + 1.69910726e-02 * T - 5.88866873e-06 * T2 + 9.22195396e-10 * T3 - 5.38230675e-14 * T4) * 0.0133178845872122; } @@ -4986,13 +4760,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1376) { // species 23: HOCHO result += y[23] * - (+4.35481850e-01 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + + (+1.43548185e+00 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + 3.32132977e-09 * T3 - 4.02176103e-13 * T4) * 0.0217273221075502; } else { // species 23: HOCHO result += y[23] * - (+5.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + + (+6.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + 2.89719163e-10 * T3 - 1.70892199e-14 * T4) * 0.0217273221075502; } @@ -5001,23 +4775,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1385) { // species 24: CH3O2 result += y[24] * - (+3.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + + (+4.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + 2.09409267e-10 * T3 + 4.18339103e-14 * T4) * 0.0212616673399528; // species 45: PXC4H9O2 result += y[45] * - (+9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + + (+1.94363650e+00 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + 1.13064860e-08 * T3 - 1.70118606e-12 * T4) * 0.0112215813452432; } else { // species 24: CH3O2 result += y[24] * - (+4.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + + (+5.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + 4.13891337e-10 * T3 - 2.39007330e-14 * T4) * 0.0212616673399528; // species 45: PXC4H9O2 result += y[45] * - (+1.47845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + + (+1.57845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + 1.16558071e-09 * T3 - 6.79885609e-14 * T4) * 0.0112215813452432; } @@ -5026,13 +4800,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1388) { // species 30: C3H6 result += y[30] * - (-6.05384556e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + (+3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * 0.0237636938285687; } else { // species 30: C3H6 result += y[30] * - (+7.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + (+8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * 0.0237636938285687; } @@ -5041,13 +4815,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1389) { // species 32: C2H5O result += y[32] * - (-5.05579292e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + + (+4.94420708e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * 0.0221921395441735; } else { // species 32: C2H5O result += y[32] * - (+6.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + + (+7.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + 5.94414105e-10 * T3 - 3.43894538e-14 * T4) * 0.0221921395441735; } @@ -5056,23 +4830,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1382) { // species 34: C2H5O2 result += y[34] * - (+1.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + + (+2.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + 5.87951878e-09 * T3 - 9.20899069e-13 * T4) * 0.0163773337700622; // species 50: C7H15X2 result += y[50] * - (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + (-3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * 0.0100809500287307; } else { // species 34: C2H5O2 result += y[34] * - (+8.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + + (+9.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + 6.77583033e-10 * T3 - 3.95784568e-14 * T4) * 0.0163773337700622; // species 50: C7H15X2 result += y[50] * - (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + (+2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * 0.0100809500287307; } @@ -5081,13 +4855,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1400) { // species 37: C3H4XA result += y[37] * - (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + (+2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * 0.0249594409085237; } else { // species 37: C3H4XA result += y[37] * - (+8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + (+9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * 0.0249594409085237; } @@ -5096,23 +4870,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1397) { // species 38: C3H5XA result += y[38] * - (-1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + (-5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * 0.0243468945535997; // species 48: C5H11X1 result += y[48] * - (-1.90525591e+00 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + + (-9.05255912e-01 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + 1.46093470e-08 * T3 - 2.18859615e-12 * T4) * 0.0140561966743039; } else { // species 38: C3H5XA result += y[38] * - (+7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + (+8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * 0.0243468945535997; // species 48: C5H11X1 result += y[48] * - (+1.43234740e+01 + 2.39041200e-02 * T - 8.14771619e-06 * T2 + + (+1.53234740e+01 + 2.39041200e-02 * T - 8.14771619e-06 * T2 + 1.26176236e-09 * T3 - 7.30677335e-14 * T4) * 0.0140561966743039; } @@ -5121,13 +4895,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1398) { // species 41: C4H6 result += y[41] * - (-2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + + (-1.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + 1.91549552e-08 * T3 - 3.57158507e-12 * T4) * 0.0184870221104784; } else { // species 41: C4H6 result += y[41] * - (+1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + (+1.11633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + 7.29693836e-10 * T3 - 4.23486203e-14 * T4) * 0.0184870221104784; } @@ -5136,53 +4910,53 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1392) { // species 42: C4H7 result += y[42] * - (-1.35050835e+00 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + + (-3.50508352e-01 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + 1.05403914e-08 * T3 - 1.60059854e-12 * T4) * 0.0181488203266788; // species 43: C4H8X1 result += y[43] * - (-1.83137209e+00 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + + (-8.31372089e-01 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * 0.0178227703714265; // species 46: C5H9 result += y[46] * - (-2.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + + (-1.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + 1.26883901e-08 * T3 - 1.78538835e-12 * T4) * 0.0144661275623128; // species 47: C5H10X1 result += y[47] * - (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * 0.0142582162971412; // species 49: C6H12X1 result += y[49] * - (-2.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + + (-1.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + 1.56967343e-08 * T3 - 2.21296175e-12 * T4) * 0.0118818469142844; } else { // species 42: C4H7 result += y[42] * - (+1.02103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + + (+1.12103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + 8.45941053e-10 * T3 - 4.89772739e-14 * T4) * 0.0181488203266788; // species 43: C4H8X1 result += y[43] * - (+1.03508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + + (+1.13508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + 9.54652959e-10 * T3 - 5.53089641e-14 * T4) * 0.0178227703714265; // species 46: C5H9 result += y[46] * - (+1.31860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + + (+1.41860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + 1.09607133e-09 * T3 - 6.35322208e-14 * T4) * 0.0144661275623128; // species 47: C5H10X1 result += y[47] * - (+1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + (+1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * 0.0142582162971412; // species 49: C6H12X1 result += y[49] * - (+1.68337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + + (+1.78337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + 1.40819768e-09 * T3 - 8.15124244e-14 * T4) * 0.0118818469142844; } @@ -5191,13 +4965,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1395) { // species 44: PXC4H9 result += y[44] * - (-1.43777972e+00 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + + (-4.37779725e-01 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + 1.09786472e-08 * T3 - 1.62010664e-12 * T4) * 0.0175082288675678; } else { // species 44: PXC4H9 result += y[44] * - (+1.11510082e+01 + 1.94310717e-02 * T - 6.61577950e-06 * T2 + + (+1.21510082e+01 + 1.94310717e-02 * T - 6.61577950e-06 * T2 + 1.02375136e-09 * T3 - 5.92529707e-14 * T4) * 0.0175082288675678; } @@ -5206,767 +4980,661 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1391) { // species 51: NXC7H16 result += y[51] * - (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + (-1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * 0.0099795419390250; } else { // species 51: NXC7H16 result += y[51] * - (+2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + (+2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * 0.0099795419390250; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[52]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[52]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 52; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: N2 - result += - y[0] * - (+3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * - 0.0356964374955379; + result += y[0] * + (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * + 0.0356964374955379; // species 1: O - result += - y[1] * - (+2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * - 0.0625039064941559; + result += y[1] * + (+1.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - + 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * + 0.0625039064941559; // species 2: H2 - result += - y[2] * - (+3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * - 0.4960317460317460; + result += y[2] * + (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - + 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * + 0.4960317460317460; // species 5: H2O - result += - y[5] * - (+3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + - 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+2.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + + 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * + 0.0555092978073827; // species 6: O2 - result += - y[6] * - (+3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + - 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * - 0.0312519532470779; + result += y[6] * + (+2.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + + 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * + 0.0312519532470779; // species 8: H2O2 - result += - y[8] * - (+3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * - 0.0293996589639560; + result += y[8] * + (+2.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - + 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * + 0.0293996589639560; // species 9: CH - result += - y[9] * - (+3.20020200e+00 + 1.03643800e-03 * T - 1.71147700e-06 * T2 + - 1.43347250e-09 * T3 - 3.91106600e-13 * T4 + 7.04525900e+04 * invT) * - 0.0768108149627468; + result += y[9] * + (+2.20020200e+00 + 2.07287600e-03 * T - 5.13443100e-06 * T2 + + 5.73389000e-09 * T3 - 1.95553300e-12 * T4) * + 0.0768108149627468; // species 10: HCO - result += - y[10] * - (+2.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + - 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + 4.15992200e+03 * invT) * - 0.0344613688055690; + result += y[10] * + (+1.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + + 1.08982500e-08 * T3 - 4.57488500e-12 * T4) * + 0.0344613688055690; // species 11: CH2 - result += - y[11] * - (+3.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + - 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + 4.53679100e+04 * invT) * - 0.0712910814857061; + result += y[11] * + (+2.76223700e+00 + 1.15981900e-03 * T + 2.48958500e-07 * T2 + + 8.80083600e-10 * T3 - 7.33243500e-13 * T4) * + 0.0712910814857061; // species 12: CO2 - result += - y[12] * - (+2.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + - 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * - 0.0227226249176305; + result += y[12] * + (+1.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + + 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * + 0.0227226249176305; // species 13: CO - result += - y[13] * - (+3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + - 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * - 0.0357015351660121; + result += y[13] * + (+2.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + + 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * + 0.0357015351660121; // species 14: CH2O - result += - y[14] * - (+1.65273100e+00 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + - 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - 1.48654000e+04 * invT) * - 0.0333044694598015; + result += y[14] * + (+6.52731000e-01 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + + 2.05003100e-08 * T3 - 8.41323700e-12 * T4) * + 0.0333044694598015; // species 15: CH2GSG - result += - y[15] * - (+3.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + - 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + 4.98936800e+04 * invT) * - 0.0712910814857061; + result += y[15] * + (+2.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + + 2.49255100e-09 * T3 - 1.98126600e-12 * T4) * + 0.0712910814857061; // species 16: CH3 - result += - y[16] * - (+2.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + - 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + 1.64237800e+04 * invT) * - 0.0665114732291320; + result += y[16] * + (+1.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + + 1.62182900e-08 * T3 - 5.86495300e-12 * T4) * + 0.0665114732291320; // species 17: CH3O - result += - y[17] * - (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - - 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + 9.78601100e+02 * invT) * - 0.0322227234645872; - // species 18: CH4 - result += - y[18] * - (+7.78741500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + - 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * - 0.0623324814560868; + result += y[17] * + (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + 7.37763600e-09 * T3 + 2.07561100e-12 * T4) * + 0.0322227234645872; + // species 18: CH4 + result += y[18] * + (-2.21258500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + + 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * + 0.0623324814560868; // species 19: CH3OH - result += - y[19] * - (+2.66011500e+00 + 3.67075400e-03 * T + 2.39001700e-06 * T2 - - 2.19829850e-09 * T3 + 4.78114000e-13 * T4 - 2.53534800e+04 * invT) * - 0.0312090381374446; + result += y[19] * + (+1.66011500e+00 + 7.34150800e-03 * T + 7.17005100e-06 * T2 - + 8.79319400e-09 * T3 + 2.39057000e-12 * T4) * + 0.0312090381374446; // species 21: C2H5 - result += - y[21] * - (+2.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + - 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + 1.28704000e+04 * invT) * - 0.0344091941366733; + result += y[21] * + (+1.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + + 9.33870300e-10 * T3 - 3.92777300e-12 * T4) * + 0.0344091941366733; // species 22: CH2CO - result += - y[22] * - (+2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * - 0.0237885672145967; + result += y[22] * + (+1.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - + 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * + 0.0237885672145967; // species 26: C2H2 - result += - y[26] * - (+2.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + - 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + 2.61244400e+04 * invT) * - 0.0384054074813734; + result += y[26] * + (+1.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + + 9.07899200e-09 * T3 - 1.91274600e-12 * T4) * + 0.0384054074813734; // species 27: HCCO - result += - y[27] * - (+5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * - 0.0243730044602598; + result += y[27] * + (+4.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - + 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * + 0.0243730044602598; // species 28: C2H3 - result += - y[28] * - (+2.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - - 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + 3.33522500e+04 * invT) * - 0.0369740442209569; + result += y[28] * + (+1.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - + 1.32164200e-09 * T3 - 1.18478400e-12 * T4) * + 0.0369740442209569; // species 29: CH2CHO - result += - y[29] * - (+3.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - - 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147700e+03 * invT) * - 0.0232315019165989; + result += y[29] * + (+2.40906200e+00 + 1.07385700e-02 * T + 1.89149200e-06 * T2 - + 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * + 0.0232315019165989; // species 31: C2H4 - result += - y[31] * - (-8.61488000e-01 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + - 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + 5.57304600e+03 * invT) * - 0.0356455407428531; + result += y[31] * + (-1.86148800e+00 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + + 2.78515200e-08 * T3 - 9.73787900e-12 * T4) * + 0.0356455407428531; // species 33: CH3CO - result += - y[33] * - (+3.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - - 2.25236550e-09 * T3 + 6.38743600e-13 * T4 - 4.10850800e+03 * invT) * - 0.0232315019165989; + result += y[33] * + (+2.12527800e+00 + 9.77822000e-03 * T + 4.52144800e-06 * T2 - + 9.00946200e-09 * T3 + 3.19371800e-12 * T4) * + 0.0232315019165989; // species 35: C3H2 - result += - y[35] * - (+3.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + - 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + 6.35042100e+04 * invT) * - 0.0262818996557071; + result += y[35] * + (+2.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + + 4.26801900e-08 * T3 - 1.48215200e-11 * T4) * + 0.0262818996557071; // species 36: C3H3 - result += - y[36] * - (+4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * - 0.0256036049875823; + result += y[36] * + (+3.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - + 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * + 0.0256036049875823; // species 39: NXC3H7 - result += - y[39] * - (+1.92253700e+00 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - - 4.45816500e-09 * T3 + 1.71659920e-12 * T4 + 9.71328100e+03 * invT) * - 0.0232077792476038; + result += y[39] * + (+9.22537000e-01 + 2.47892700e-02 * T + 1.81024900e-06 * T2 - + 1.78326600e-08 * T3 + 8.58299600e-12 * T4) * + 0.0232077792476038; } else { // species 0: N2 - result += - y[0] * - (+2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + - 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[0] * + (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; // species 1: O - result += - y[1] * - (+2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + - 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * - 0.0625039064941559; + result += y[1] * + (+1.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + + 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * + 0.0625039064941559; // species 2: H2 - result += - y[2] * - (+2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * - 0.4960317460317460; + result += y[2] * + (+1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - + 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * + 0.4960317460317460; // species 5: H2O - result += - y[5] * - (+2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + - 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+1.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + + 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * + 0.0555092978073827; // species 6: O2 - result += - y[6] * - (+3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + - 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * - 0.0312519532470779; + result += y[6] * + (+2.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + + 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * + 0.0312519532470779; // species 8: H2O2 - result += - y[8] * - (+4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + - 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * - 0.0293996589639560; + result += y[8] * + (+3.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + + 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * + 0.0293996589639560; // species 9: CH - result += - y[9] * - (+2.19622300e+00 + 1.17019050e-03 * T - 2.35273367e-07 * T2 + - 2.25189550e-11 * T3 - 7.71008000e-16 * T4 + 7.08672300e+04 * invT) * - 0.0768108149627468; + result += y[9] * + (+1.19622300e+00 + 2.34038100e-03 * T - 7.05820100e-07 * T2 + + 9.00758200e-11 * T3 - 3.85504000e-15 * T4) * + 0.0768108149627468; // species 10: HCO - result += - y[10] * - (+3.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + - 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + 3.91632400e+03 * invT) * - 0.0344613688055690; + result += y[10] * + (+2.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + + 2.47057300e-10 * T3 - 1.71385100e-14 * T4) * + 0.0344613688055690; // species 11: CH2 - result += - y[11] * - (+3.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - - 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + 4.53413400e+04 * invT) * - 0.0712910814857061; + result += y[11] * + (+2.63640800e+00 + 1.93305700e-03 * T - 1.68701600e-07 * T2 - + 1.00989900e-10 * T3 + 1.80825600e-14 * T4) * + 0.0712910814857061; // species 12: CO2 - result += - y[12] * - (+4.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + - 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * - 0.0227226249176305; + result += y[12] * + (+3.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + + 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * + 0.0227226249176305; // species 13: CO - result += - y[13] * - (+3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + - 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * - 0.0357015351660121; + result += y[13] * + (+2.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + + 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * + 0.0357015351660121; // species 14: CH2O - result += - y[14] * - (+2.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + - 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - 1.53203700e+04 * invT) * - 0.0333044694598015; + result += y[14] * + (+1.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + + 4.73715300e-10 * T3 - 3.21251700e-14 * T4) * + 0.0333044694598015; // species 15: CH2GSG - result += - y[15] * - (+3.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - - 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + 4.98497500e+04 * invT) * - 0.0712910814857061; + result += y[15] * + (+2.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - + 1.10467300e-10 * T3 + 2.02135000e-14 * T4) * + 0.0712910814857061; // species 16: CH3 - result += - y[16] * - (+2.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + - 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + 1.64378100e+04 * invT) * - 0.0665114732291320; + result += y[16] * + (+1.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + + 3.78516100e-10 * T3 - 2.45215900e-14 * T4) * + 0.0665114732291320; // species 17: CH3O - result += - y[17] * - (+3.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + - 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832500e+02 * invT) * - 0.0322227234645872; + result += y[17] * + (+2.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * + 0.0322227234645872; // species 18: CH4 - result += - y[18] * - (+1.68347900e+00 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + - 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * - 0.0623324814560868; + result += y[18] * + (+6.83479000e-01 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + + 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * + 0.0623324814560868; // species 19: CH3OH - result += - y[19] * - (+4.02906100e+00 + 4.68829650e-03 * T - 1.01675133e-06 * T2 + - 1.08969825e-10 * T3 - 4.44944600e-15 * T4 - 2.61579100e+04 * invT) * - 0.0312090381374446; + result += y[19] * + (+3.02906100e+00 + 9.37659300e-03 * T - 3.05025400e-06 * T2 + + 4.35879300e-10 * T3 - 2.22472300e-14 * T4) * + 0.0312090381374446; // species 21: C2H5 - result += - y[21] * - (+7.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - - 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + 1.06745500e+04 * invT) * - 0.0344091941366733; + result += y[21] * + (+6.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - + 2.34787900e-10 * T3 + 3.88087700e-14 * T4) * + 0.0344091941366733; // species 22: CH2CO - result += - y[22] * - (+6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + - 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * - 0.0237885672145967; + result += y[22] * + (+5.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + + 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * + 0.0237885672145967; // species 26: C2H2 - result += - y[26] * - (+4.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + - 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + 2.56676600e+04 * invT) * - 0.0384054074813734; + result += y[26] * + (+3.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + + 3.28637900e-10 * T3 - 2.15671000e-14 * T4) * + 0.0384054074813734; // species 27: HCCO - result += - y[27] * - (+6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * - 0.0243730044602598; + result += y[27] * + (+5.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - + 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * + 0.0243730044602598; // species 28: C2H3 - result += - y[28] * - (+5.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - - 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + 3.18543500e+04 * invT) * - 0.0369740442209569; + result += y[28] * + (+4.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - + 1.44126700e-10 * T3 + 2.37864400e-14 * T4) * + 0.0369740442209569; // species 29: CH2CHO - result += - y[29] * - (+5.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + - 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * - 0.0232315019165989; + result += y[29] * + (+4.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + + 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * + 0.0232315019165989; // species 31: C2H4 - result += - y[31] * - (+3.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + - 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + 4.42828900e+03 * invT) * - 0.0356455407428531; + result += y[31] * + (+2.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + + 7.84460100e-10 * T3 - 5.26684800e-14 * T4) * + 0.0356455407428531; // species 33: CH3CO - result += - y[33] * - (+5.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + - 1.05959400e-10 * T3 - 4.53680800e-15 * T4 - 5.18786300e+03 * invT) * - 0.0232315019165989; + result += y[33] * + (+4.61227900e+00 + 8.44988600e-03 * T - 2.85414700e-06 * T2 + + 4.23837600e-10 * T3 - 2.26840400e-14 * T4) * + 0.0232315019165989; // species 35: C3H2 - result += - y[35] * - (+7.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - - 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + 6.25972200e+04 * invT) * - 0.0262818996557071; + result += y[35] * + (+6.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - + 6.45559900e-11 * T3 + 1.66388700e-14 * T4) * + 0.0262818996557071; // species 36: C3H3 - result += - y[36] * - (+8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * - 0.0256036049875823; + result += y[36] * + (+7.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - + 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * + 0.0256036049875823; // species 39: NXC3H7 - result += - y[39] * - (+7.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + - 1.86097300e-10 * T3 - 7.64995600e-15 * T4 + 7.57940200e+03 * invT) * - 0.0232077792476038; + result += y[39] * + (+6.97829100e+00 + 1.57611300e-02 * T - 5.17324300e-06 * T2 + + 7.44389200e-10 * T3 - 3.82497800e-14 * T4) * + 0.0232077792476038; } // species with no change at a midpoint T // species 3: H - result += - y[3] * - (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * - 0.9920634920634921; + result += y[3] * + (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.9920634920634921; // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: OH - result += - y[4] * - (+3.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + - 6.06112872e-11 * T3 - 1.48730206e-14 * T4 + 3.74321252e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+2.43586219e+00 + 2.02235804e-04 * T - 1.13546412e-07 * T2 + + 2.42445149e-10 * T3 - 7.43651031e-14 * T4) * + 0.0587993179279120; } else { // species 4: OH - result += - y[4] * - (+2.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + - 1.06407700e-11 * T3 - 3.64096032e-16 * T4 + 4.12085374e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+1.62599754e+00 + 1.31992406e-03 * T - 3.59724670e-07 * T2 + + 4.25630800e-11 * T3 - 1.82048016e-15 * T4) * + 0.0587993179279120; } // species with midpoint at T=1390 kelvin if (T < 1390) { // species 7: HO2 - result += - y[7] * - (+3.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + 8.09181013e+02 * invT) * - 0.0302975216627280; + result += y[7] * + (+2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * + 0.0302975216627280; // species 25: CH3O2H - result += - y[25] * - (+3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + - 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - 1.77197926e+04 * invT) * - 0.0208155533814866; + result += y[25] * + (+2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * + 0.0208155533814866; } else { // species 7: HO2 - result += - y[7] * - (+4.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + - 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + 3.98127689e+02 * invT) * - 0.0302975216627280; + result += y[7] * + (+3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * + 0.0302975216627280; // species 25: CH3O2H - result += - y[25] * - (+8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + - 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - 1.96678771e+04 * invT) * - 0.0208155533814866; + result += y[25] * + (+7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * + 0.0208155533814866; } // species with midpoint at T=1384 kelvin if (T < 1384) { // species 20: C2H6 - result += - y[20] * - (-2.52854344e-02 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + - 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - 1.12345534e+04 * invT) * - 0.0332557366145660; + result += y[20] * + (-1.02528543e+00 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + + 2.08340901e-09 * T3 - 5.29868616e-14 * T4) * + 0.0332557366145660; // species 40: NXC3H7O2 - result += - y[40] * - (+2.10731492e+00 + 1.98082493e-02 * T - 8.31638663e-06 * T2 + - 2.14862575e-09 * T3 - 2.62480660e-13 * T4 - 7.93745567e+03 * invT) * - 0.0133178845872122; + result += y[40] * + (+1.10731492e+00 + 3.96164986e-02 * T - 2.49491599e-05 * T2 + + 8.59450300e-09 * T3 - 1.31240330e-12 * T4) * + 0.0133178845872122; } else { // species 20: C2H6 - result += - y[20] * - (+6.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + - 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - 1.37500014e+04 * invT) * - 0.0332557366145660; + result += y[20] * + (+5.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + + 6.87391726e-10 * T3 - 3.98901732e-14 * T4) * + 0.0332557366145660; // species 40: NXC3H7O2 - result += - y[40] * - (+1.26327059e+01 + 8.49553630e-03 * T - 1.96288958e-06 * T2 + - 2.30548849e-10 * T3 - 1.07646135e-14 * T4 - 1.19194652e+04 * invT) * - 0.0133178845872122; + result += y[40] * + (+1.16327059e+01 + 1.69910726e-02 * T - 5.88866873e-06 * T2 + + 9.22195396e-10 * T3 - 5.38230675e-14 * T4) * + 0.0133178845872122; } // species with midpoint at T=1376 kelvin if (T < 1376) { // species 23: HOCHO - result += - y[23] * - (+1.43548185e+00 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + - 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - 4.64616504e+04 * invT) * - 0.0217273221075502; + result += y[23] * + (+4.35481850e-01 + 1.63363016e-02 * T - 1.06257421e-05 * T2 + + 3.32132977e-09 * T3 - 4.02176103e-13 * T4) * + 0.0217273221075502; } else { // species 23: HOCHO - result += - y[23] * - (+6.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + - 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - 4.83995400e+04 * invT) * - 0.0217273221075502; + result += y[23] * + (+5.68733013e+00 + 5.14289368e-03 * T - 1.82238513e-06 * T2 + + 2.89719163e-10 * T3 - 1.70892199e-14 * T4) * + 0.0217273221075502; } // species with midpoint at T=1385 kelvin if (T < 1385) { // species 24: CH3O2 - result += - y[24] * - (+4.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + - 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - 6.84394259e+02 * invT) * - 0.0212616673399528; + result += y[24] * + (+3.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + + 2.09409267e-10 * T3 + 4.18339103e-14 * T4) * + 0.0212616673399528; // species 45: PXC4H9O2 - result += - y[45] * - (+1.94363650e+00 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + - 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - 1.08358103e+04 * invT) * - 0.0112215813452432; + result += y[45] * + (+9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + + 1.13064860e-08 * T3 - 1.70118606e-12 * T4) * + 0.0112215813452432; } else { // species 24: CH3O2 - result += - y[24] * - (+5.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + - 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - 1.53574838e+03 * invT) * - 0.0212616673399528; + result += y[24] * + (+4.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + + 4.13891337e-10 * T3 - 2.39007330e-14 * T4) * + 0.0212616673399528; // species 45: PXC4H9O2 - result += - y[45] * - (+1.57845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + - 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - 1.60146054e+04 * invT) * - 0.0112215813452432; + result += y[45] * + (+1.47845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + + 1.16558071e-09 * T3 - 6.79885609e-14 * T4) * + 0.0112215813452432; } // species with midpoint at T=1388 kelvin if (T < 1388) { // species 30: C3H6 - result += - y[30] * - (+3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + - 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.06688164e+03 * invT) * - 0.0237636938285687; + result += y[30] * + (-6.05384556e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * + 0.0237636938285687; } else { // species 30: C3H6 - result += - y[30] * - (+8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + - 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.87821271e+03 * invT) * - 0.0237636938285687; + result += y[30] * + (+7.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * + 0.0237636938285687; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 32: C2H5O - result += - y[32] * - (+4.94420708e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + - 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - 3.35252925e+03 * invT) * - 0.0221921395441735; + result += y[32] * + (-5.05579292e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + + 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * + 0.0221921395441735; } else { // species 32: C2H5O - result += - y[32] * - (+7.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + - 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - 6.07274953e+03 * invT) * - 0.0221921395441735; + result += y[32] * + (+6.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + + 5.94414105e-10 * T3 - 3.43894538e-14 * T4) * + 0.0221921395441735; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 34: C2H5O2 - result += - y[34] * - (+2.26846188e+00 + 1.38471289e-02 * T - 5.69347020e-06 * T2 + - 1.46987970e-09 * T3 - 1.84179814e-13 * T4 - 5.03880758e+03 * invT) * - 0.0163773337700622; + result += y[34] * + (+1.26846188e+00 + 2.76942578e-02 * T - 1.70804106e-05 * T2 + + 5.87951878e-09 * T3 - 9.20899069e-13 * T4) * + 0.0163773337700622; // species 50: C7H15X2 - result += - y[50] * - (-3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * - 0.0100809500287307; + result += y[50] * + (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * + 0.0100809500287307; } else { // species 34: C2H5O2 - result += - y[34] * - (+9.48696023e+00 + 6.22362725e-03 * T - 1.44053859e-06 * T2 + - 1.69395758e-10 * T3 - 7.91569136e-15 * T4 - 7.82481795e+03 * invT) * - 0.0163773337700622; + result += y[34] * + (+8.48696023e+00 + 1.24472545e-02 * T - 4.32161576e-06 * T2 + + 6.77583033e-10 * T3 - 3.95784568e-14 * T4) * + 0.0163773337700622; // species 50: C7H15X2 - result += - y[50] * - (+2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + - 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT) * - 0.0100809500287307; + result += y[50] * + (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * + 0.0100809500287307; } // species with midpoint at T=1400 kelvin if (T < 1400) { // species 37: C3H4XA - result += - y[37] * - (+2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * - 0.0249594409085237; + result += y[37] * + (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * + 0.0249594409085237; } else { // species 37: C3H4XA - result += - y[37] * - (+9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * - 0.0249594409085237; + result += y[37] * + (+8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * + 0.0249594409085237; } // species with midpoint at T=1397 kelvin if (T < 1397) { // species 38: C3H5XA - result += - y[38] * - (-5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.93834226e+04 * invT) * - 0.0243468945535997; + result += y[38] * + (-1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * + 0.0243468945535997; // species 48: C5H11X1 - result += - y[48] * - (-9.05255912e-01 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + - 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + 4.83995303e+03 * invT) * - 0.0140561966743039; + result += y[48] * + (-1.90525591e+00 + 6.10632852e-02 * T - 4.09491825e-05 * T2 + + 1.46093470e-08 * T3 - 2.18859615e-12 * T4) * + 0.0140561966743039; } else { // species 38: C3H5XA - result += - y[38] * - (+8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.63576092e+04 * invT) * - 0.0243468945535997; + result += y[38] * + (+7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * + 0.0243468945535997; // species 48: C5H11X1 - result += - y[48] * - (+1.53234740e+01 + 1.19520600e-02 * T - 2.71590540e-06 * T2 + - 3.15440590e-10 * T3 - 1.46135467e-14 * T4 - 9.23241637e+02 * invT) * - 0.0140561966743039; + result += y[48] * + (+1.43234740e+01 + 2.39041200e-02 * T - 8.14771619e-06 * T2 + + 1.26176236e-09 * T3 - 7.30677335e-14 * T4) * + 0.0140561966743039; } // species with midpoint at T=1398 kelvin if (T < 1398) { // species 41: C4H6 - result += - y[41] * - (-1.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + - 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + 1.17551314e+04 * invT) * - 0.0184870221104784; + result += y[41] * + (-2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + + 1.91549552e-08 * T3 - 3.57158507e-12 * T4) * + 0.0184870221104784; } else { // species 41: C4H6 - result += - y[41] * - (+1.11633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + - 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + 7.79039770e+03 * invT) * - 0.0184870221104784; + result += y[41] * + (+1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + 7.29693836e-10 * T3 - 4.23486203e-14 * T4) * + 0.0184870221104784; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 42: C4H7 - result += - y[42] * - (-3.50508352e-01 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + - 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + 1.49933591e+04 * invT) * - 0.0181488203266788; + result += y[42] * + (-1.35050835e+00 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + + 1.05403914e-08 * T3 - 1.60059854e-12 * T4) * + 0.0181488203266788; // species 43: C4H8X1 - result += - y[43] * - (-8.31372089e-01 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + - 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * - 0.0178227703714265; + result += y[43] * + (-1.83137209e+00 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + + 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * + 0.0178227703714265; // species 46: C5H9 - result += - y[46] * - (-1.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + - 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + 1.25589824e+04 * invT) * - 0.0144661275623128; + result += y[46] * + (-2.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + + 1.26883901e-08 * T3 - 1.78538835e-12 * T4) * + 0.0144661275623128; // species 47: C5H10X1 - result += - y[47] * - (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + - 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * - 0.0142582162971412; + result += y[47] * + (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * + 0.0142582162971412; // species 49: C6H12X1 - result += - y[49] * - (-1.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + - 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - 7.34368617e+03 * invT) * - 0.0118818469142844; + result += y[49] * + (-2.35275205e+00 + 6.98655426e-02 * T - 4.59408022e-05 * T2 + + 1.56967343e-08 * T3 - 2.21296175e-12 * T4) * + 0.0118818469142844; } else { // species 42: C4H7 - result += - y[42] * - (+1.12103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + - 2.11485263e-10 * T3 - 9.79545478e-15 * T4 + 1.09041937e+04 * invT) * - 0.0181488203266788; + result += y[42] * + (+1.02103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + + 8.45941053e-10 * T3 - 4.89772739e-14 * T4) * + 0.0181488203266788; // species 43: C4H8X1 - result += - y[43] * - (+1.13508668e+01 + 9.03089385e-03 * T - 2.05364343e-06 * T2 + - 2.38663240e-10 * T3 - 1.10617928e-14 * T4 - 5.97871038e+03 * invT) * - 0.0178227703714265; + result += y[43] * + (+1.03508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + + 9.54652959e-10 * T3 - 5.53089641e-14 * T4) * + 0.0178227703714265; // species 46: C5H9 - result += - y[46] * - (+1.41860454e+01 + 1.03564449e-02 * T - 2.35653539e-06 * T2 + - 2.74017833e-10 * T3 - 1.27064442e-14 * T4 + 7.00496135e+03 * invT) * - 0.0144661275623128; + result += y[46] * + (+1.31860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + + 1.09607133e-09 * T3 - 6.35322208e-14 * T4) * + 0.0144661275623128; // species 47: C5H10X1 - result += - y[47] * - (+1.45851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + - 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * - 0.0142582162971412; + result += y[47] * + (+1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * + 0.0142582162971412; // species 49: C6H12X1 - result += - y[49] * - (+1.78337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + - 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - 1.42062860e+04 * invT) * - 0.0118818469142844; + result += y[49] * + (+1.68337529e+01 + 2.67377658e-02 * T - 9.10036773e-06 * T2 + + 1.40819768e-09 * T3 - 8.15124244e-14 * T4) * + 0.0118818469142844; } // species with midpoint at T=1395 kelvin if (T < 1395) { // species 44: PXC4H9 - result += - y[44] * - (-4.37779725e-01 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + - 2.74466180e-09 * T3 - 3.24021328e-13 * T4 + 7.68945248e+03 * invT) * - 0.0175082288675678; - } else { - // species 44: PXC4H9 - result += - y[44] * - (+1.21510082e+01 + 9.71553585e-03 * T - 2.20525983e-06 * T2 + - 2.55937840e-10 * T3 - 1.18505941e-14 * T4 + 3.17231942e+03 * invT) * - 0.0175082288675678; + result += y[44] * + (-1.43777972e+00 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + + 1.09786472e-08 * T3 - 1.62010664e-12 * T4) * + 0.0175082288675678; + } else { + // species 44: PXC4H9 + result += y[44] * + (+1.11510082e+01 + 1.94310717e-02 * T - 6.61577950e-06 * T2 + + 1.02375136e-09 * T3 - 5.92529707e-14 * T4) * + 0.0175082288675678; } // species with midpoint at T=1391 kelvin if (T < 1391) { // species 51: NXC7H16 - result += - y[51] * - (-1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + - 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * - 0.0099795419390250; + result += y[51] * + (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * + 0.0099795419390250; } else { // species 51: NXC7H16 - result += - y[51] * - (+2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + - 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - 3.42760081e+04 * invT) * - 0.0099795419390250; + result += y[51] * + (+2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * + 0.0099795419390250; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[52]; // temporary energy array + amrex::Real hml[52]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 52; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -5979,338 +5647,338 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: N2 result += y[0] * - (+2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * 0.0356964374955379; // species 1: O result += y[1] * - (+1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + (+2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * 0.0625039064941559; // species 2: H2 result += y[2] * - (+2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + (+3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * 0.4960317460317460; // species 5: H2O result += y[5] * - (+2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + (+3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * 0.0555092978073827; // species 6: O2 result += y[6] * - (+2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + (+3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * 0.0312519532470779; // species 8: H2O2 result += y[8] * - (+2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + (+3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * 0.0293996589639560; // species 9: CH result += y[9] * - (+2.20020200e+00 + 1.03643800e-03 * T - 1.71147700e-06 * T2 + + (+3.20020200e+00 + 1.03643800e-03 * T - 1.71147700e-06 * T2 + 1.43347250e-09 * T3 - 3.91106600e-13 * T4 + 7.04525900e+04 * invT) * 0.0768108149627468; // species 10: HCO result += y[10] * - (+1.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + + (+2.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + 4.15992200e+03 * invT) * 0.0344613688055690; // species 11: CH2 result += y[11] * - (+2.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + + (+3.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + 4.53679100e+04 * invT) * 0.0712910814857061; // species 12: CO2 result += y[12] * - (+1.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + + (+2.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * 0.0227226249176305; // species 13: CO result += y[13] * - (+2.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + + (+3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * 0.0357015351660121; // species 14: CH2O result += y[14] * - (+6.52731000e-01 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + + (+1.65273100e+00 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - 1.48654000e+04 * invT) * 0.0333044694598015; // species 15: CH2GSG result += y[15] * - (+2.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + + (+3.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + 4.98936800e+04 * invT) * 0.0712910814857061; // species 16: CH3 result += y[16] * - (+1.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + + (+2.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + 1.64237800e+04 * invT) * 0.0665114732291320; // species 17: CH3O result += y[17] * - (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + 9.78601100e+02 * invT) * 0.0322227234645872; // species 18: CH4 result += y[18] * - (-2.21258500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + + (+7.78741500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * 0.0623324814560868; // species 19: CH3OH result += y[19] * - (+1.66011500e+00 + 3.67075400e-03 * T + 2.39001700e-06 * T2 - + (+2.66011500e+00 + 3.67075400e-03 * T + 2.39001700e-06 * T2 - 2.19829850e-09 * T3 + 4.78114000e-13 * T4 - 2.53534800e+04 * invT) * 0.0312090381374446; // species 21: C2H5 result += y[21] * - (+1.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + + (+2.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + 1.28704000e+04 * invT) * 0.0344091941366733; // species 22: CH2CO result += y[22] * - (+1.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + (+2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * 0.0237885672145967; // species 26: C2H2 result += y[26] * - (+1.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + + (+2.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + 2.61244400e+04 * invT) * 0.0384054074813734; // species 27: HCCO result += y[27] * - (+4.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + (+5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * 0.0243730044602598; // species 28: C2H3 result += y[28] * - (+1.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - + (+2.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + 3.33522500e+04 * invT) * 0.0369740442209569; // species 29: CH2CHO result += y[29] * - (+2.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - + (+3.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147700e+03 * invT) * 0.0232315019165989; // species 31: C2H4 result += y[31] * - (-1.86148800e+00 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + + (-8.61488000e-01 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + 5.57304600e+03 * invT) * 0.0356455407428531; // species 33: CH3CO result += y[33] * - (+2.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - + (+3.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - 2.25236550e-09 * T3 + 6.38743600e-13 * T4 - 4.10850800e+03 * invT) * 0.0232315019165989; // species 35: C3H2 result += y[35] * - (+2.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + + (+3.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + 6.35042100e+04 * invT) * 0.0262818996557071; // species 36: C3H3 result += y[36] * - (+3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + (+4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * 0.0256036049875823; // species 39: NXC3H7 result += y[39] * - (+9.22537000e-01 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - + (+1.92253700e+00 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - 4.45816500e-09 * T3 + 1.71659920e-12 * T4 + 9.71328100e+03 * invT) * 0.0232077792476038; } else { // species 0: N2 result += y[0] * - (+1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + (+2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; // species 1: O result += y[1] * - (+1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + (+2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * 0.0625039064941559; // species 2: H2 result += y[2] * - (+1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + (+2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * 0.4960317460317460; // species 5: H2O result += y[5] * - (+1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + (+2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * 0.0555092978073827; // species 6: O2 result += y[6] * - (+2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + (+3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * 0.0312519532470779; // species 8: H2O2 result += y[8] * - (+3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + (+4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * 0.0293996589639560; // species 9: CH result += y[9] * - (+1.19622300e+00 + 1.17019050e-03 * T - 2.35273367e-07 * T2 + + (+2.19622300e+00 + 1.17019050e-03 * T - 2.35273367e-07 * T2 + 2.25189550e-11 * T3 - 7.71008000e-16 * T4 + 7.08672300e+04 * invT) * 0.0768108149627468; // species 10: HCO result += y[10] * - (+2.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + + (+3.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + 3.91632400e+03 * invT) * 0.0344613688055690; // species 11: CH2 result += y[11] * - (+2.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - + (+3.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + 4.53413400e+04 * invT) * 0.0712910814857061; // species 12: CO2 result += y[12] * - (+3.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + + (+4.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * 0.0227226249176305; // species 13: CO result += y[13] * - (+2.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + + (+3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * 0.0357015351660121; // species 14: CH2O result += y[14] * - (+1.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + + (+2.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - 1.53203700e+04 * invT) * 0.0333044694598015; // species 15: CH2GSG result += y[15] * - (+2.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - + (+3.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + 4.98497500e+04 * invT) * 0.0712910814857061; // species 16: CH3 result += y[16] * - (+1.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + + (+2.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + 1.64378100e+04 * invT) * 0.0665114732291320; // species 17: CH3O result += y[17] * - (+2.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + (+3.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832500e+02 * invT) * 0.0322227234645872; // species 18: CH4 result += y[18] * - (+6.83479000e-01 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + + (+1.68347900e+00 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * 0.0623324814560868; // species 19: CH3OH result += y[19] * - (+3.02906100e+00 + 4.68829650e-03 * T - 1.01675133e-06 * T2 + + (+4.02906100e+00 + 4.68829650e-03 * T - 1.01675133e-06 * T2 + 1.08969825e-10 * T3 - 4.44944600e-15 * T4 - 2.61579100e+04 * invT) * 0.0312090381374446; // species 21: C2H5 result += y[21] * - (+6.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - + (+7.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + 1.06745500e+04 * invT) * 0.0344091941366733; // species 22: CH2CO result += y[22] * - (+5.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + (+6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * 0.0237885672145967; // species 26: C2H2 result += y[26] * - (+3.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + + (+4.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + 2.56676600e+04 * invT) * 0.0384054074813734; // species 27: HCCO result += y[27] * - (+5.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + (+6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * 0.0243730044602598; // species 28: C2H3 result += y[28] * - (+4.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - + (+5.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + 3.18543500e+04 * invT) * 0.0369740442209569; // species 29: CH2CHO result += y[29] * - (+4.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + + (+5.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * 0.0232315019165989; // species 31: C2H4 result += y[31] * - (+2.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + + (+3.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + 4.42828900e+03 * invT) * 0.0356455407428531; // species 33: CH3CO result += y[33] * - (+4.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + + (+5.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + 1.05959400e-10 * T3 - 4.53680800e-15 * T4 - 5.18786300e+03 * invT) * 0.0232315019165989; // species 35: C3H2 result += y[35] * - (+6.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - + (+7.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + 6.25972200e+04 * invT) * 0.0262818996557071; // species 36: C3H3 result += y[36] * - (+7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + (+8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * 0.0256036049875823; // species 39: NXC3H7 result += y[39] * - (+6.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + + (+7.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + 1.86097300e-10 * T3 - 7.64995600e-15 * T4 + 7.57940200e+03 * invT) * 0.0232077792476038; } @@ -6319,7 +5987,7 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 3: H result += y[3] * - (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * 0.9920634920634921; @@ -6328,14 +5996,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 4: OH result += y[4] * - (+2.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + + (+3.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + 6.06112872e-11 * T3 - 1.48730206e-14 * T4 + 3.74321252e+03 * invT) * 0.0587993179279120; } else { // species 4: OH result += y[4] * - (+1.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + + (+2.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + 1.06407700e-11 * T3 - 3.64096032e-16 * T4 + 4.12085374e+03 * invT) * 0.0587993179279120; } @@ -6345,26 +6013,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 7: HO2 result += y[7] * - (+2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + (+3.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + 8.09181013e+02 * invT) * 0.0302975216627280; // species 25: CH3O2H result += y[25] * - (+2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + (+3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - 1.77197926e+04 * invT) * 0.0208155533814866; } else { // species 7: HO2 result += y[7] * - (+3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + (+4.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + 3.98127689e+02 * invT) * 0.0302975216627280; // species 25: CH3O2H result += y[25] * - (+7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + (+8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - 1.96678771e+04 * invT) * 0.0208155533814866; } @@ -6374,26 +6042,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 20: C2H6 result += y[20] * - (-1.02528543e+00 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + + (-2.52854344e-02 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - 1.12345534e+04 * invT) * 0.0332557366145660; // species 40: NXC3H7O2 result += y[40] * - (+1.10731492e+00 + 1.98082493e-02 * T - 8.31638663e-06 * T2 + + (+2.10731492e+00 + 1.98082493e-02 * T - 8.31638663e-06 * T2 + 2.14862575e-09 * T3 - 2.62480660e-13 * T4 - 7.93745567e+03 * invT) * 0.0133178845872122; } else { // species 20: C2H6 result += y[20] * - (+5.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + + (+6.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - 1.37500014e+04 * invT) * 0.0332557366145660; // species 40: NXC3H7O2 result += y[40] * - (+1.16327059e+01 + 8.49553630e-03 * T - 1.96288958e-06 * T2 + + (+1.26327059e+01 + 8.49553630e-03 * T - 1.96288958e-06 * T2 + 2.30548849e-10 * T3 - 1.07646135e-14 * T4 - 1.19194652e+04 * invT) * 0.0133178845872122; } @@ -6403,14 +6071,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 23: HOCHO result += y[23] * - (+4.35481850e-01 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + + (+1.43548185e+00 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - 4.64616504e+04 * invT) * 0.0217273221075502; } else { // species 23: HOCHO result += y[23] * - (+5.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + + (+6.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - 4.83995400e+04 * invT) * 0.0217273221075502; } @@ -6420,26 +6088,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 24: CH3O2 result += y[24] * - (+3.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + + (+4.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - 6.84394259e+02 * invT) * 0.0212616673399528; // species 45: PXC4H9O2 result += y[45] * - (+9.43636500e-01 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + + (+1.94363650e+00 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - 1.08358103e+04 * invT) * 0.0112215813452432; } else { // species 24: CH3O2 result += y[24] * - (+4.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + + (+5.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - 1.53574838e+03 * invT) * 0.0212616673399528; // species 45: PXC4H9O2 result += y[45] * - (+1.47845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + + (+1.57845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - 1.60146054e+04 * invT) * 0.0112215813452432; } @@ -6449,14 +6117,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 30: C3H6 result += y[30] * - (-6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + (+3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.06688164e+03 * invT) * 0.0237636938285687; } else { // species 30: C3H6 result += y[30] * - (+7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + (+8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.87821271e+03 * invT) * 0.0237636938285687; } @@ -6466,14 +6134,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 32: C2H5O result += y[32] * - (-5.05579292e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + + (+4.94420708e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - 3.35252925e+03 * invT) * 0.0221921395441735; } else { // species 32: C2H5O result += y[32] * - (+6.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + + (+7.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - 6.07274953e+03 * invT) * 0.0221921395441735; } @@ -6483,26 +6151,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 34: C2H5O2 result += y[34] * - (+1.26846188e+00 + 1.38471289e-02 * T - 5.69347020e-06 * T2 + + (+2.26846188e+00 + 1.38471289e-02 * T - 5.69347020e-06 * T2 + 1.46987970e-09 * T3 - 1.84179814e-13 * T4 - 5.03880758e+03 * invT) * 0.0163773337700622; // species 50: C7H15X2 result += y[50] * - (-1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + (-3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * 0.0100809500287307; } else { // species 34: C2H5O2 result += y[34] * - (+8.48696023e+00 + 6.22362725e-03 * T - 1.44053859e-06 * T2 + + (+9.48696023e+00 + 6.22362725e-03 * T - 1.44053859e-06 * T2 + 1.69395758e-10 * T3 - 7.91569136e-15 * T4 - 7.82481795e+03 * invT) * 0.0163773337700622; // species 50: C7H15X2 result += y[50] * - (+2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + (+2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT) * 0.0100809500287307; } @@ -6512,14 +6180,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 37: C3H4XA result += y[37] * - (+1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + (+2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * 0.0249594409085237; } else { // species 37: C3H4XA result += y[37] * - (+8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + (+9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * 0.0249594409085237; } @@ -6529,26 +6197,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 38: C3H5XA result += y[38] * - (-1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + (-5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.93834226e+04 * invT) * 0.0243468945535997; // species 48: C5H11X1 result += y[48] * - (-1.90525591e+00 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + + (-9.05255912e-01 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + 4.83995303e+03 * invT) * 0.0140561966743039; } else { // species 38: C3H5XA result += y[38] * - (+7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + (+8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.63576092e+04 * invT) * 0.0243468945535997; // species 48: C5H11X1 result += y[48] * - (+1.43234740e+01 + 1.19520600e-02 * T - 2.71590540e-06 * T2 + + (+1.53234740e+01 + 1.19520600e-02 * T - 2.71590540e-06 * T2 + 3.15440590e-10 * T3 - 1.46135467e-14 * T4 - 9.23241637e+02 * invT) * 0.0140561966743039; } @@ -6558,14 +6226,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 41: C4H6 result += y[41] * - (-2.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + + (-1.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + 1.17551314e+04 * invT) * 0.0184870221104784; } else { // species 41: C4H6 result += y[41] * - (+1.01633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + + (+1.11633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + 7.79039770e+03 * invT) * 0.0184870221104784; } @@ -6575,62 +6243,62 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 42: C4H7 result += y[42] * - (-1.35050835e+00 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + + (-3.50508352e-01 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + 1.49933591e+04 * invT) * 0.0181488203266788; // species 43: C4H8X1 result += y[43] * - (-1.83137209e+00 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + + (-8.31372089e-01 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * 0.0178227703714265; // species 46: C5H9 result += y[46] * - (-2.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + + (-1.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + 1.25589824e+04 * invT) * 0.0144661275623128; // species 47: C5H10X1 result += y[47] * - (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * 0.0142582162971412; // species 49: C6H12X1 result += y[49] * - (-2.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + + (-1.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - 7.34368617e+03 * invT) * 0.0118818469142844; } else { // species 42: C4H7 result += y[42] * - (+1.02103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + + (+1.12103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + 2.11485263e-10 * T3 - 9.79545478e-15 * T4 + 1.09041937e+04 * invT) * 0.0181488203266788; // species 43: C4H8X1 result += y[43] * - (+1.03508668e+01 + 9.03089385e-03 * T - 2.05364343e-06 * T2 + + (+1.13508668e+01 + 9.03089385e-03 * T - 2.05364343e-06 * T2 + 2.38663240e-10 * T3 - 1.10617928e-14 * T4 - 5.97871038e+03 * invT) * 0.0178227703714265; // species 46: C5H9 result += y[46] * - (+1.31860454e+01 + 1.03564449e-02 * T - 2.35653539e-06 * T2 + + (+1.41860454e+01 + 1.03564449e-02 * T - 2.35653539e-06 * T2 + 2.74017833e-10 * T3 - 1.27064442e-14 * T4 + 7.00496135e+03 * invT) * 0.0144661275623128; // species 47: C5H10X1 result += y[47] * - (+1.35851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + + (+1.45851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * 0.0142582162971412; // species 49: C6H12X1 result += y[49] * - (+1.68337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + + (+1.78337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - 1.42062860e+04 * invT) * 0.0118818469142844; } @@ -6640,14 +6308,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 44: PXC4H9 result += y[44] * - (-1.43777972e+00 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + + (-4.37779725e-01 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + 2.74466180e-09 * T3 - 3.24021328e-13 * T4 + 7.68945248e+03 * invT) * 0.0175082288675678; } else { // species 44: PXC4H9 result += y[44] * - (+1.11510082e+01 + 9.71553585e-03 * T - 2.20525983e-06 * T2 + + (+1.21510082e+01 + 9.71553585e-03 * T - 2.20525983e-06 * T2 + 2.55937840e-10 * T3 - 1.18505941e-14 * T4 + 3.17231942e+03 * invT) * 0.0175082288675678; } @@ -6657,6878 +6325,7210 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 51: NXC7H16 result += y[51] * - (-2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + (-1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * 0.0099795419390250; } else { // species 51: NXC7H16 result += y[51] * - (+2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + (+2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - 3.42760081e+04 * invT) * 0.0099795419390250; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[52]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[52]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 52; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); - } - - sbml = result * 8.31446261815324e+07; -} - -// get mixture entropy in mass units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) -{ - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[52]; // temporary storage - amrex::Real x[52]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 52; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (28.014000 * YOW); - x[1] = y[1] / (15.999000 * YOW); - x[2] = y[2] / (2.016000 * YOW); - x[3] = y[3] / (1.008000 * YOW); - x[4] = y[4] / (17.007000 * YOW); - x[5] = y[5] / (18.015000 * YOW); - x[6] = y[6] / (31.998000 * YOW); - x[7] = y[7] / (33.006000 * YOW); - x[8] = y[8] / (34.014000 * YOW); - x[9] = y[9] / (13.019000 * YOW); - x[10] = y[10] / (29.018000 * YOW); - x[11] = y[11] / (14.027000 * YOW); - x[12] = y[12] / (44.009000 * YOW); - x[13] = y[13] / (28.010000 * YOW); - x[14] = y[14] / (30.026000 * YOW); - x[15] = y[15] / (14.027000 * YOW); - x[16] = y[16] / (15.035000 * YOW); - x[17] = y[17] / (31.034000 * YOW); - x[18] = y[18] / (16.043000 * YOW); - x[19] = y[19] / (32.042000 * YOW); - x[20] = y[20] / (30.070000 * YOW); - x[21] = y[21] / (29.062000 * YOW); - x[22] = y[22] / (42.037000 * YOW); - x[23] = y[23] / (46.025000 * YOW); - x[24] = y[24] / (47.033000 * YOW); - x[25] = y[25] / (48.041000 * YOW); - x[26] = y[26] / (26.038000 * YOW); - x[27] = y[27] / (41.029000 * YOW); - x[28] = y[28] / (27.046000 * YOW); - x[29] = y[29] / (43.045000 * YOW); - x[30] = y[30] / (42.081000 * YOW); - x[31] = y[31] / (28.054000 * YOW); - x[32] = y[32] / (45.061000 * YOW); - x[33] = y[33] / (43.045000 * YOW); - x[34] = y[34] / (61.060000 * YOW); - x[35] = y[35] / (38.049000 * YOW); - x[36] = y[36] / (39.057000 * YOW); - x[37] = y[37] / (40.065000 * YOW); - x[38] = y[38] / (41.073000 * YOW); - x[39] = y[39] / (43.089000 * YOW); - x[40] = y[40] / (75.087000 * YOW); - x[41] = y[41] / (54.092000 * YOW); - x[42] = y[42] / (55.100000 * YOW); - x[43] = y[43] / (56.108000 * YOW); - x[44] = y[44] / (57.116000 * YOW); - x[45] = y[45] / (89.114000 * YOW); - x[46] = y[46] / (69.127000 * YOW); - x[47] = y[47] / (70.135000 * YOW); - x[48] = y[48] / (71.143000 * YOW); - x[49] = y[49] / (84.162000 * YOW); - x[50] = y[50] / (99.197000 * YOW); - x[51] = y[51] / (100.205000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 52; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; -} -// get temperature given internal energy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; - } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); - } - for (int i = 0; i < maxiter; ++i) { - CKUBMS(t1, y, e1); - CKCVBS(t1, y, cv); - dt = (e - e1) / cv; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; + ubml = result * RT; } -// get temperature given enthalpy in mass units and mass fracs +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_HY( - const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real h1, hmin, hmax, cp, t1, dt; - CKHBMS(tmin, y, hmin); - CKHBMS(tmax, y, hmax); - if (h < hmin) { - // Linear Extrapolation below tmin - CKCPBS(tmin, y, cp); - t = tmin - (hmin - h) / cp; - ierr = 1; - return; - } - if (h > hmax) { - // Linear Extrapolation above tmax - CKCPBS(tmax, y, cp); - t = tmax - (hmax - h) / cp; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); - } - for (int i = 0; i < maxiter; ++i) { - CKHBMS(t1, y, h1); - CKCPBS(t1, y, cp); - dt = (h - h1) / cp; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; -// Compute P = rhoRT/W(x) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPX( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& P) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 28.014000; // N2 - XW += x[1] * 15.999000; // O - XW += x[2] * 2.016000; // H2 - XW += x[3] * 1.008000; // H - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 31.998000; // O2 - XW += x[7] * 33.006000; // HO2 - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 13.019000; // CH - XW += x[10] * 29.018000; // HCO - XW += x[11] * 14.027000; // CH2 - XW += x[12] * 44.009000; // CO2 - XW += x[13] * 28.010000; // CO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 14.027000; // CH2GSG - XW += x[16] * 15.035000; // CH3 - XW += x[17] * 31.034000; // CH3O - XW += x[18] * 16.043000; // CH4 - XW += x[19] * 32.042000; // CH3OH - XW += x[20] * 30.070000; // C2H6 - XW += x[21] * 29.062000; // C2H5 - XW += x[22] * 42.037000; // CH2CO - XW += x[23] * 46.025000; // HOCHO - XW += x[24] * 47.033000; // CH3O2 - XW += x[25] * 48.041000; // CH3O2H - XW += x[26] * 26.038000; // C2H2 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 27.046000; // C2H3 - XW += x[29] * 43.045000; // CH2CHO - XW += x[30] * 42.081000; // C3H6 - XW += x[31] * 28.054000; // C2H4 - XW += x[32] * 45.061000; // C2H5O - XW += x[33] * 43.045000; // CH3CO - XW += x[34] * 61.060000; // C2H5O2 - XW += x[35] * 38.049000; // C3H2 - XW += x[36] * 39.057000; // C3H3 - XW += x[37] * 40.065000; // C3H4XA - XW += x[38] * 41.073000; // C3H5XA - XW += x[39] * 43.089000; // NXC3H7 - XW += x[40] * 75.087000; // NXC3H7O2 - XW += x[41] * 54.092000; // C4H6 - XW += x[42] * 55.100000; // C4H7 - XW += x[43] * 56.108000; // C4H8X1 - XW += x[44] * 57.116000; // PXC4H9 - XW += x[45] * 89.114000; // PXC4H9O2 - XW += x[46] * 69.127000; // C5H9 - XW += x[47] * 70.135000; // C5H10X1 - XW += x[48] * 71.143000; // C5H11X1 - XW += x[49] * 84.162000; // C6H12X1 - XW += x[50] * 99.197000; // C7H15X2 - XW += x[51] * 100.205000; // NXC7H16 - P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(y) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPY( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& P) -{ - amrex::Real YOW = 0; // for computing mean MW - - for (int i = 0; i < 52; i++) { - YOW += y[i] * imw(i); - } - P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(c) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPC( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& P) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 28.014000; // N2 - W += c[1] * 15.999000; // O - W += c[2] * 2.016000; // H2 - W += c[3] * 1.008000; // H - W += c[4] * 17.007000; // OH - W += c[5] * 18.015000; // H2O - W += c[6] * 31.998000; // O2 - W += c[7] * 33.006000; // HO2 - W += c[8] * 34.014000; // H2O2 - W += c[9] * 13.019000; // CH - W += c[10] * 29.018000; // HCO - W += c[11] * 14.027000; // CH2 - W += c[12] * 44.009000; // CO2 - W += c[13] * 28.010000; // CO - W += c[14] * 30.026000; // CH2O - W += c[15] * 14.027000; // CH2GSG - W += c[16] * 15.035000; // CH3 - W += c[17] * 31.034000; // CH3O - W += c[18] * 16.043000; // CH4 - W += c[19] * 32.042000; // CH3OH - W += c[20] * 30.070000; // C2H6 - W += c[21] * 29.062000; // C2H5 - W += c[22] * 42.037000; // CH2CO - W += c[23] * 46.025000; // HOCHO - W += c[24] * 47.033000; // CH3O2 - W += c[25] * 48.041000; // CH3O2H - W += c[26] * 26.038000; // C2H2 - W += c[27] * 41.029000; // HCCO - W += c[28] * 27.046000; // C2H3 - W += c[29] * 43.045000; // CH2CHO - W += c[30] * 42.081000; // C3H6 - W += c[31] * 28.054000; // C2H4 - W += c[32] * 45.061000; // C2H5O - W += c[33] * 43.045000; // CH3CO - W += c[34] * 61.060000; // C2H5O2 - W += c[35] * 38.049000; // C3H2 - W += c[36] * 39.057000; // C3H3 - W += c[37] * 40.065000; // C3H4XA - W += c[38] * 41.073000; // C3H5XA - W += c[39] * 43.089000; // NXC3H7 - W += c[40] * 75.087000; // NXC3H7O2 - W += c[41] * 54.092000; // C4H6 - W += c[42] * 55.100000; // C4H7 - W += c[43] * 56.108000; // C4H8X1 - W += c[44] * 57.116000; // PXC4H9 - W += c[45] * 89.114000; // PXC4H9O2 - W += c[46] * 69.127000; // C5H9 - W += c[47] * 70.135000; // C5H10X1 - W += c[48] * 71.143000; // C5H11X1 - W += c[49] * 84.162000; // C6H12X1 - W += c[50] * 99.197000; // C7H15X2 - W += c[51] * 100.205000; // NXC7H16 - - for (int id = 0; id < 52; ++id) { - sumC += c[id]; - } - P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W -} - -// Compute rho = PW(x)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOX( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& rho) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 28.014000; // N2 - XW += x[1] * 15.999000; // O - XW += x[2] * 2.016000; // H2 - XW += x[3] * 1.008000; // H - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 31.998000; // O2 - XW += x[7] * 33.006000; // HO2 - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 13.019000; // CH - XW += x[10] * 29.018000; // HCO - XW += x[11] * 14.027000; // CH2 - XW += x[12] * 44.009000; // CO2 - XW += x[13] * 28.010000; // CO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 14.027000; // CH2GSG - XW += x[16] * 15.035000; // CH3 - XW += x[17] * 31.034000; // CH3O - XW += x[18] * 16.043000; // CH4 - XW += x[19] * 32.042000; // CH3OH - XW += x[20] * 30.070000; // C2H6 - XW += x[21] * 29.062000; // C2H5 - XW += x[22] * 42.037000; // CH2CO - XW += x[23] * 46.025000; // HOCHO - XW += x[24] * 47.033000; // CH3O2 - XW += x[25] * 48.041000; // CH3O2H - XW += x[26] * 26.038000; // C2H2 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 27.046000; // C2H3 - XW += x[29] * 43.045000; // CH2CHO - XW += x[30] * 42.081000; // C3H6 - XW += x[31] * 28.054000; // C2H4 - XW += x[32] * 45.061000; // C2H5O - XW += x[33] * 43.045000; // CH3CO - XW += x[34] * 61.060000; // C2H5O2 - XW += x[35] * 38.049000; // C3H2 - XW += x[36] * 39.057000; // C3H3 - XW += x[37] * 40.065000; // C3H4XA - XW += x[38] * 41.073000; // C3H5XA - XW += x[39] * 43.089000; // NXC3H7 - XW += x[40] * 75.087000; // NXC3H7O2 - XW += x[41] * 54.092000; // C4H6 - XW += x[42] * 55.100000; // C4H7 - XW += x[43] * 56.108000; // C4H8X1 - XW += x[44] * 57.116000; // PXC4H9 - XW += x[45] * 89.114000; // PXC4H9O2 - XW += x[46] * 69.127000; // C5H9 - XW += x[47] * 70.135000; // C5H10X1 - XW += x[48] * 71.143000; // C5H11X1 - XW += x[49] * 84.162000; // C6H12X1 - XW += x[50] * 99.197000; // C7H15X2 - XW += x[51] * 100.205000; // NXC7H16 - rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) -} - -// Compute rho = P*W(y)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOY( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& rho) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 52; i++) { - YOW += y[i] * imw(i); - } - - rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) -} - -// Compute rho = P*W(c)/(R*T) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOC( - const amrex::Real P, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& rho) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 28.014000; // N2 - W += c[1] * 15.999000; // O - W += c[2] * 2.016000; // H2 - W += c[3] * 1.008000; // H - W += c[4] * 17.007000; // OH - W += c[5] * 18.015000; // H2O - W += c[6] * 31.998000; // O2 - W += c[7] * 33.006000; // HO2 - W += c[8] * 34.014000; // H2O2 - W += c[9] * 13.019000; // CH - W += c[10] * 29.018000; // HCO - W += c[11] * 14.027000; // CH2 - W += c[12] * 44.009000; // CO2 - W += c[13] * 28.010000; // CO - W += c[14] * 30.026000; // CH2O - W += c[15] * 14.027000; // CH2GSG - W += c[16] * 15.035000; // CH3 - W += c[17] * 31.034000; // CH3O - W += c[18] * 16.043000; // CH4 - W += c[19] * 32.042000; // CH3OH - W += c[20] * 30.070000; // C2H6 - W += c[21] * 29.062000; // C2H5 - W += c[22] * 42.037000; // CH2CO - W += c[23] * 46.025000; // HOCHO - W += c[24] * 47.033000; // CH3O2 - W += c[25] * 48.041000; // CH3O2H - W += c[26] * 26.038000; // C2H2 - W += c[27] * 41.029000; // HCCO - W += c[28] * 27.046000; // C2H3 - W += c[29] * 43.045000; // CH2CHO - W += c[30] * 42.081000; // C3H6 - W += c[31] * 28.054000; // C2H4 - W += c[32] * 45.061000; // C2H5O - W += c[33] * 43.045000; // CH3CO - W += c[34] * 61.060000; // C2H5O2 - W += c[35] * 38.049000; // C3H2 - W += c[36] * 39.057000; // C3H3 - W += c[37] * 40.065000; // C3H4XA - W += c[38] * 41.073000; // C3H5XA - W += c[39] * 43.089000; // NXC3H7 - W += c[40] * 75.087000; // NXC3H7O2 - W += c[41] * 54.092000; // C4H6 - W += c[42] * 55.100000; // C4H7 - W += c[43] * 56.108000; // C4H8X1 - W += c[44] * 57.116000; // PXC4H9 - W += c[45] * 89.114000; // PXC4H9O2 - W += c[46] * 69.127000; // C5H9 - W += c[47] * 70.135000; // C5H10X1 - W += c[48] * 71.143000; // C5H11X1 - W += c[49] * 84.162000; // C6H12X1 - W += c[50] * 99.197000; // C7H15X2 - W += c[51] * 100.205000; // NXC7H16 - - for (int id = 0; id < 52; ++id) { - sumC += c[id]; - } - rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) -} - -// get molecular weight for all species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWT(amrex::Real wt[]) -{ - get_mw(wt); -} - -// given y[species]: mass fractions -// s mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWY(const amrex::Real y[], amrex::Real& wtm) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 52; i++) { - YOW += y[i] * imw(i); - } - - wtm = 1.0 / YOW; -} - -// given x[species]: mole fractions -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWX(const amrex::Real x[], amrex::Real& wtm) -{ - amrex::Real XW = 0; // see Eq 4 in CK Manual - XW += x[0] * 28.014000; // N2 - XW += x[1] * 15.999000; // O - XW += x[2] * 2.016000; // H2 - XW += x[3] * 1.008000; // H - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 31.998000; // O2 - XW += x[7] * 33.006000; // HO2 - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 13.019000; // CH - XW += x[10] * 29.018000; // HCO - XW += x[11] * 14.027000; // CH2 - XW += x[12] * 44.009000; // CO2 - XW += x[13] * 28.010000; // CO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 14.027000; // CH2GSG - XW += x[16] * 15.035000; // CH3 - XW += x[17] * 31.034000; // CH3O - XW += x[18] * 16.043000; // CH4 - XW += x[19] * 32.042000; // CH3OH - XW += x[20] * 30.070000; // C2H6 - XW += x[21] * 29.062000; // C2H5 - XW += x[22] * 42.037000; // CH2CO - XW += x[23] * 46.025000; // HOCHO - XW += x[24] * 47.033000; // CH3O2 - XW += x[25] * 48.041000; // CH3O2H - XW += x[26] * 26.038000; // C2H2 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 27.046000; // C2H3 - XW += x[29] * 43.045000; // CH2CHO - XW += x[30] * 42.081000; // C3H6 - XW += x[31] * 28.054000; // C2H4 - XW += x[32] * 45.061000; // C2H5O - XW += x[33] * 43.045000; // CH3CO - XW += x[34] * 61.060000; // C2H5O2 - XW += x[35] * 38.049000; // C3H2 - XW += x[36] * 39.057000; // C3H3 - XW += x[37] * 40.065000; // C3H4XA - XW += x[38] * 41.073000; // C3H5XA - XW += x[39] * 43.089000; // NXC3H7 - XW += x[40] * 75.087000; // NXC3H7O2 - XW += x[41] * 54.092000; // C4H6 - XW += x[42] * 55.100000; // C4H7 - XW += x[43] * 56.108000; // C4H8X1 - XW += x[44] * 57.116000; // PXC4H9 - XW += x[45] * 89.114000; // PXC4H9O2 - XW += x[46] * 69.127000; // C5H9 - XW += x[47] * 70.135000; // C5H10X1 - XW += x[48] * 71.143000; // C5H11X1 - XW += x[49] * 84.162000; // C6H12X1 - XW += x[50] * 99.197000; // C7H15X2 - XW += x[51] * 100.205000; // NXC7H16 - wtm = XW; -} - -// given c[species]: molar concentration -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWC(const amrex::Real c[], amrex::Real& wtm) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 28.014000; // N2 - W += c[1] * 15.999000; // O - W += c[2] * 2.016000; // H2 - W += c[3] * 1.008000; // H - W += c[4] * 17.007000; // OH - W += c[5] * 18.015000; // H2O - W += c[6] * 31.998000; // O2 - W += c[7] * 33.006000; // HO2 - W += c[8] * 34.014000; // H2O2 - W += c[9] * 13.019000; // CH - W += c[10] * 29.018000; // HCO - W += c[11] * 14.027000; // CH2 - W += c[12] * 44.009000; // CO2 - W += c[13] * 28.010000; // CO - W += c[14] * 30.026000; // CH2O - W += c[15] * 14.027000; // CH2GSG - W += c[16] * 15.035000; // CH3 - W += c[17] * 31.034000; // CH3O - W += c[18] * 16.043000; // CH4 - W += c[19] * 32.042000; // CH3OH - W += c[20] * 30.070000; // C2H6 - W += c[21] * 29.062000; // C2H5 - W += c[22] * 42.037000; // CH2CO - W += c[23] * 46.025000; // HOCHO - W += c[24] * 47.033000; // CH3O2 - W += c[25] * 48.041000; // CH3O2H - W += c[26] * 26.038000; // C2H2 - W += c[27] * 41.029000; // HCCO - W += c[28] * 27.046000; // C2H3 - W += c[29] * 43.045000; // CH2CHO - W += c[30] * 42.081000; // C3H6 - W += c[31] * 28.054000; // C2H4 - W += c[32] * 45.061000; // C2H5O - W += c[33] * 43.045000; // CH3CO - W += c[34] * 61.060000; // C2H5O2 - W += c[35] * 38.049000; // C3H2 - W += c[36] * 39.057000; // C3H3 - W += c[37] * 40.065000; // C3H4XA - W += c[38] * 41.073000; // C3H5XA - W += c[39] * 43.089000; // NXC3H7 - W += c[40] * 75.087000; // NXC3H7O2 - W += c[41] * 54.092000; // C4H6 - W += c[42] * 55.100000; // C4H7 - W += c[43] * 56.108000; // C4H8X1 - W += c[44] * 57.116000; // PXC4H9 - W += c[45] * 89.114000; // PXC4H9O2 - W += c[46] * 69.127000; // C5H9 - W += c[47] * 70.135000; // C5H10X1 - W += c[48] * 71.143000; // C5H11X1 - W += c[49] * 84.162000; // C6H12X1 - W += c[50] * 99.197000; // C7H15X2 - W += c[51] * 100.205000; // NXC7H16 - - for (int id = 0; id < 52; ++id) { - sumC += c[id]; - } - // CK provides no guard against division by zero - wtm = W / sumC; -} - -// get Cp/R as a function of T -// for all species (Eq 19) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPOR(const amrex::Real T, amrex::Real cpor[]) -{ - cp_R(cpor, T); -} - -// get H/RT as a function of T -// for all species (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHORT(const amrex::Real T, amrex::Real hort[]) -{ - speciesEnthalpy(hort, T); -} - -// get S/R as a function of T -// for all species (Eq 21) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSOR(const amrex::Real T, amrex::Real sor[]) -{ - speciesEntropy(sor, T); -} - -// convert y[species] (mass fracs) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTX(const amrex::Real y[], amrex::Real x[]) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 52; i++) { - YOW += y[i] * imw(i); - } - - amrex::Real YOWINV = 1.0 / YOW; - - for (int i = 0; i < 52; i++) { - x[i] = y[i] * imw(i) * YOWINV; - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real c[]) -{ - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 52; i++) { - c[i] = y[i] * imw(i); - } - for (int i = 0; i < 52; i++) { - YOW += c[i]; - } - - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // Now compute conversion - - for (int i = 0; i < 52; i++) { - c[i] = PWORT * y[i] * imw(i); - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCR( - const amrex::Real rho, - amrex::Real /*T*/, - const amrex::Real y[], - amrex::Real c[]) -{ - - for (int i = 0; i < 52; i++) { - c[i] = rho * y[i] * imw(i); - } -} - -// convert x[species] (mole fracs) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTY(const amrex::Real x[], amrex::Real y[]) -{ - amrex::Real XW = 0; // See Eq 4, 9 in CK Manual - // Compute mean molecular wt first - XW += x[0] * 28.014000; // N2 - XW += x[1] * 15.999000; // O - XW += x[2] * 2.016000; // H2 - XW += x[3] * 1.008000; // H - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 31.998000; // O2 - XW += x[7] * 33.006000; // HO2 - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 13.019000; // CH - XW += x[10] * 29.018000; // HCO - XW += x[11] * 14.027000; // CH2 - XW += x[12] * 44.009000; // CO2 - XW += x[13] * 28.010000; // CO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 14.027000; // CH2GSG - XW += x[16] * 15.035000; // CH3 - XW += x[17] * 31.034000; // CH3O - XW += x[18] * 16.043000; // CH4 - XW += x[19] * 32.042000; // CH3OH - XW += x[20] * 30.070000; // C2H6 - XW += x[21] * 29.062000; // C2H5 - XW += x[22] * 42.037000; // CH2CO - XW += x[23] * 46.025000; // HOCHO - XW += x[24] * 47.033000; // CH3O2 - XW += x[25] * 48.041000; // CH3O2H - XW += x[26] * 26.038000; // C2H2 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 27.046000; // C2H3 - XW += x[29] * 43.045000; // CH2CHO - XW += x[30] * 42.081000; // C3H6 - XW += x[31] * 28.054000; // C2H4 - XW += x[32] * 45.061000; // C2H5O - XW += x[33] * 43.045000; // CH3CO - XW += x[34] * 61.060000; // C2H5O2 - XW += x[35] * 38.049000; // C3H2 - XW += x[36] * 39.057000; // C3H3 - XW += x[37] * 40.065000; // C3H4XA - XW += x[38] * 41.073000; // C3H5XA - XW += x[39] * 43.089000; // NXC3H7 - XW += x[40] * 75.087000; // NXC3H7O2 - XW += x[41] * 54.092000; // C4H6 - XW += x[42] * 55.100000; // C4H7 - XW += x[43] * 56.108000; // C4H8X1 - XW += x[44] * 57.116000; // PXC4H9 - XW += x[45] * 89.114000; // PXC4H9O2 - XW += x[46] * 69.127000; // C5H9 - XW += x[47] * 70.135000; // C5H10X1 - XW += x[48] * 71.143000; // C5H11X1 - XW += x[49] * 84.162000; // C6H12X1 - XW += x[50] * 99.197000; // C7H15X2 - XW += x[51] * 100.205000; // NXC7H16 - // Now compute conversion - amrex::Real XWinv = 1.0 / XW; - y[0] = x[0] * 28.014000 * XWinv; - y[1] = x[1] * 15.999000 * XWinv; - y[2] = x[2] * 2.016000 * XWinv; - y[3] = x[3] * 1.008000 * XWinv; - y[4] = x[4] * 17.007000 * XWinv; - y[5] = x[5] * 18.015000 * XWinv; - y[6] = x[6] * 31.998000 * XWinv; - y[7] = x[7] * 33.006000 * XWinv; - y[8] = x[8] * 34.014000 * XWinv; - y[9] = x[9] * 13.019000 * XWinv; - y[10] = x[10] * 29.018000 * XWinv; - y[11] = x[11] * 14.027000 * XWinv; - y[12] = x[12] * 44.009000 * XWinv; - y[13] = x[13] * 28.010000 * XWinv; - y[14] = x[14] * 30.026000 * XWinv; - y[15] = x[15] * 14.027000 * XWinv; - y[16] = x[16] * 15.035000 * XWinv; - y[17] = x[17] * 31.034000 * XWinv; - y[18] = x[18] * 16.043000 * XWinv; - y[19] = x[19] * 32.042000 * XWinv; - y[20] = x[20] * 30.070000 * XWinv; - y[21] = x[21] * 29.062000 * XWinv; - y[22] = x[22] * 42.037000 * XWinv; - y[23] = x[23] * 46.025000 * XWinv; - y[24] = x[24] * 47.033000 * XWinv; - y[25] = x[25] * 48.041000 * XWinv; - y[26] = x[26] * 26.038000 * XWinv; - y[27] = x[27] * 41.029000 * XWinv; - y[28] = x[28] * 27.046000 * XWinv; - y[29] = x[29] * 43.045000 * XWinv; - y[30] = x[30] * 42.081000 * XWinv; - y[31] = x[31] * 28.054000 * XWinv; - y[32] = x[32] * 45.061000 * XWinv; - y[33] = x[33] * 43.045000 * XWinv; - y[34] = x[34] * 61.060000 * XWinv; - y[35] = x[35] * 38.049000 * XWinv; - y[36] = x[36] * 39.057000 * XWinv; - y[37] = x[37] * 40.065000 * XWinv; - y[38] = x[38] * 41.073000 * XWinv; - y[39] = x[39] * 43.089000 * XWinv; - y[40] = x[40] * 75.087000 * XWinv; - y[41] = x[41] * 54.092000 * XWinv; - y[42] = x[42] * 55.100000 * XWinv; - y[43] = x[43] * 56.108000 * XWinv; - y[44] = x[44] * 57.116000 * XWinv; - y[45] = x[45] * 89.114000 * XWinv; - y[46] = x[46] * 69.127000 * XWinv; - y[47] = x[47] * 70.135000 * XWinv; - y[48] = x[48] * 71.143000 * XWinv; - y[49] = x[49] * 84.162000 * XWinv; - y[50] = x[50] * 99.197000 * XWinv; - y[51] = x[51] * 100.205000 * XWinv; -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT - - // Compute conversion, see Eq 10 - for (int id = 0; id < 52; ++id) { - c[id] = x[id] * PORT; - } -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCR( - const amrex::Real rho, - const amrex::Real /*T*/, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 28.014000; // N2 - XW += x[1] * 15.999000; // O - XW += x[2] * 2.016000; // H2 - XW += x[3] * 1.008000; // H - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 31.998000; // O2 - XW += x[7] * 33.006000; // HO2 - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 13.019000; // CH - XW += x[10] * 29.018000; // HCO - XW += x[11] * 14.027000; // CH2 - XW += x[12] * 44.009000; // CO2 - XW += x[13] * 28.010000; // CO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 14.027000; // CH2GSG - XW += x[16] * 15.035000; // CH3 - XW += x[17] * 31.034000; // CH3O - XW += x[18] * 16.043000; // CH4 - XW += x[19] * 32.042000; // CH3OH - XW += x[20] * 30.070000; // C2H6 - XW += x[21] * 29.062000; // C2H5 - XW += x[22] * 42.037000; // CH2CO - XW += x[23] * 46.025000; // HOCHO - XW += x[24] * 47.033000; // CH3O2 - XW += x[25] * 48.041000; // CH3O2H - XW += x[26] * 26.038000; // C2H2 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 27.046000; // C2H3 - XW += x[29] * 43.045000; // CH2CHO - XW += x[30] * 42.081000; // C3H6 - XW += x[31] * 28.054000; // C2H4 - XW += x[32] * 45.061000; // C2H5O - XW += x[33] * 43.045000; // CH3CO - XW += x[34] * 61.060000; // C2H5O2 - XW += x[35] * 38.049000; // C3H2 - XW += x[36] * 39.057000; // C3H3 - XW += x[37] * 40.065000; // C3H4XA - XW += x[38] * 41.073000; // C3H5XA - XW += x[39] * 43.089000; // NXC3H7 - XW += x[40] * 75.087000; // NXC3H7O2 - XW += x[41] * 54.092000; // C4H6 - XW += x[42] * 55.100000; // C4H7 - XW += x[43] * 56.108000; // C4H8X1 - XW += x[44] * 57.116000; // PXC4H9 - XW += x[45] * 89.114000; // PXC4H9O2 - XW += x[46] * 69.127000; // C5H9 - XW += x[47] * 70.135000; // C5H10X1 - XW += x[48] * 71.143000; // C5H11X1 - XW += x[49] * 84.162000; // C6H12X1 - XW += x[50] * 99.197000; // C7H15X2 - XW += x[51] * 100.205000; // NXC7H16 - ROW = rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 52; ++id) { - c[id] = x[id] * ROW; - } -} - -// convert c[species] (molar conc) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTX(const amrex::Real c[], amrex::Real x[]) -{ - amrex::Real sumC = 0; - - // compute sum of c - for (int id = 0; id < 52; ++id) { - sumC += c[id]; - } - - // See Eq 13 - amrex::Real sumCinv = 1.0 / sumC; - for (int id = 0; id < 52; ++id) { - x[id] = c[id] * sumCinv; - } -} - -// convert c[species] (molar conc) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTY(const amrex::Real c[], amrex::Real y[]) -{ - amrex::Real CW = 0; // See Eq 12 in CK Manual - // compute denominator in eq 12 first - CW += c[0] * 28.014000; // N2 - CW += c[1] * 15.999000; // O - CW += c[2] * 2.016000; // H2 - CW += c[3] * 1.008000; // H - CW += c[4] * 17.007000; // OH - CW += c[5] * 18.015000; // H2O - CW += c[6] * 31.998000; // O2 - CW += c[7] * 33.006000; // HO2 - CW += c[8] * 34.014000; // H2O2 - CW += c[9] * 13.019000; // CH - CW += c[10] * 29.018000; // HCO - CW += c[11] * 14.027000; // CH2 - CW += c[12] * 44.009000; // CO2 - CW += c[13] * 28.010000; // CO - CW += c[14] * 30.026000; // CH2O - CW += c[15] * 14.027000; // CH2GSG - CW += c[16] * 15.035000; // CH3 - CW += c[17] * 31.034000; // CH3O - CW += c[18] * 16.043000; // CH4 - CW += c[19] * 32.042000; // CH3OH - CW += c[20] * 30.070000; // C2H6 - CW += c[21] * 29.062000; // C2H5 - CW += c[22] * 42.037000; // CH2CO - CW += c[23] * 46.025000; // HOCHO - CW += c[24] * 47.033000; // CH3O2 - CW += c[25] * 48.041000; // CH3O2H - CW += c[26] * 26.038000; // C2H2 - CW += c[27] * 41.029000; // HCCO - CW += c[28] * 27.046000; // C2H3 - CW += c[29] * 43.045000; // CH2CHO - CW += c[30] * 42.081000; // C3H6 - CW += c[31] * 28.054000; // C2H4 - CW += c[32] * 45.061000; // C2H5O - CW += c[33] * 43.045000; // CH3CO - CW += c[34] * 61.060000; // C2H5O2 - CW += c[35] * 38.049000; // C3H2 - CW += c[36] * 39.057000; // C3H3 - CW += c[37] * 40.065000; // C3H4XA - CW += c[38] * 41.073000; // C3H5XA - CW += c[39] * 43.089000; // NXC3H7 - CW += c[40] * 75.087000; // NXC3H7O2 - CW += c[41] * 54.092000; // C4H6 - CW += c[42] * 55.100000; // C4H7 - CW += c[43] * 56.108000; // C4H8X1 - CW += c[44] * 57.116000; // PXC4H9 - CW += c[45] * 89.114000; // PXC4H9O2 - CW += c[46] * 69.127000; // C5H9 - CW += c[47] * 70.135000; // C5H10X1 - CW += c[48] * 71.143000; // C5H11X1 - CW += c[49] * 84.162000; // C6H12X1 - CW += c[50] * 99.197000; // C7H15X2 - CW += c[51] * 100.205000; // NXC7H16 - // Now compute conversion - amrex::Real CWinv = 1.0 / CW; - y[0] = c[0] * 28.014000 * CWinv; - y[1] = c[1] * 15.999000 * CWinv; - y[2] = c[2] * 2.016000 * CWinv; - y[3] = c[3] * 1.008000 * CWinv; - y[4] = c[4] * 17.007000 * CWinv; - y[5] = c[5] * 18.015000 * CWinv; - y[6] = c[6] * 31.998000 * CWinv; - y[7] = c[7] * 33.006000 * CWinv; - y[8] = c[8] * 34.014000 * CWinv; - y[9] = c[9] * 13.019000 * CWinv; - y[10] = c[10] * 29.018000 * CWinv; - y[11] = c[11] * 14.027000 * CWinv; - y[12] = c[12] * 44.009000 * CWinv; - y[13] = c[13] * 28.010000 * CWinv; - y[14] = c[14] * 30.026000 * CWinv; - y[15] = c[15] * 14.027000 * CWinv; - y[16] = c[16] * 15.035000 * CWinv; - y[17] = c[17] * 31.034000 * CWinv; - y[18] = c[18] * 16.043000 * CWinv; - y[19] = c[19] * 32.042000 * CWinv; - y[20] = c[20] * 30.070000 * CWinv; - y[21] = c[21] * 29.062000 * CWinv; - y[22] = c[22] * 42.037000 * CWinv; - y[23] = c[23] * 46.025000 * CWinv; - y[24] = c[24] * 47.033000 * CWinv; - y[25] = c[25] * 48.041000 * CWinv; - y[26] = c[26] * 26.038000 * CWinv; - y[27] = c[27] * 41.029000 * CWinv; - y[28] = c[28] * 27.046000 * CWinv; - y[29] = c[29] * 43.045000 * CWinv; - y[30] = c[30] * 42.081000 * CWinv; - y[31] = c[31] * 28.054000 * CWinv; - y[32] = c[32] * 45.061000 * CWinv; - y[33] = c[33] * 43.045000 * CWinv; - y[34] = c[34] * 61.060000 * CWinv; - y[35] = c[35] * 38.049000 * CWinv; - y[36] = c[36] * 39.057000 * CWinv; - y[37] = c[37] * 40.065000 * CWinv; - y[38] = c[38] * 41.073000 * CWinv; - y[39] = c[39] * 43.089000 * CWinv; - y[40] = c[40] * 75.087000 * CWinv; - y[41] = c[41] * 54.092000 * CWinv; - y[42] = c[42] * 55.100000 * CWinv; - y[43] = c[43] * 56.108000 * CWinv; - y[44] = c[44] * 57.116000 * CWinv; - y[45] = c[45] * 89.114000 * CWinv; - y[46] = c[46] * 69.127000 * CWinv; - y[47] = c[47] * 70.135000 * CWinv; - y[48] = c[48] * 71.143000 * CWinv; - y[49] = c[49] * 84.162000 * CWinv; - y[50] = c[50] * 99.197000 * CWinv; - y[51] = c[51] * 100.205000 * CWinv; -} - -// get specific heat at constant volume as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVML(const amrex::Real T, amrex::Real cvml[]) -{ - cv_R(cvml, T); - - // convert to chemkin units - for (int id = 0; id < 52; ++id) { - cvml[id] *= 8.31446261815324e+07; - } -} - -// get specific heat at constant pressure as a -// function of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPML(const amrex::Real T, amrex::Real cpml[]) -{ - cp_R(cpml, T); - - // convert to chemkin units - for (int id = 0; id < 52; ++id) { - cpml[id] *= 8.31446261815324e+07; - } -} - -// get internal energy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUML(const amrex::Real T, amrex::Real uml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); - - // convert to chemkin units - for (int id = 0; id < 52; ++id) { - uml[id] *= RT; - } -} - -// get enthalpy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHML(const amrex::Real T, amrex::Real hml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); - - // convert to chemkin units - for (int id = 0; id < 52; ++id) { - hml[id] *= RT; - } -} - -// Returns the standard-state entropies in molar units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSML(const amrex::Real T, amrex::Real sml[]) -{ - speciesEntropy(sml, T); - - // convert to chemkin units - for (int id = 0; id < 52; ++id) { - sml[id] *= 8.31446261815324e+07; - } -} - -// Returns the specific heats at constant volume -// in mass units (Eq. 29) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVMS(const amrex::Real T, amrex::Real cvms[]) -{ - cv_R(cvms, T); - // multiply by R/molecularweight - cvms[0] *= 2.967966951578939e+06; // N2 - cvms[1] *= 5.196863940342046e+06; // O - cvms[2] *= 4.124237409798234e+07; // H2 - cvms[3] *= 8.248474819596468e+07; // H - cvms[4] *= 4.888847308845322e+06; // OH - cvms[5] *= 4.615299815794193e+06; // H2O - cvms[6] *= 2.598431970171023e+06; // O2 - cvms[7] *= 2.519076112874398e+06; // HO2 - cvms[8] *= 2.444423654422661e+06; // H2O2 - cvms[9] *= 6.386406496776436e+06; // CH - cvms[10] *= 2.865277627042952e+06; // HCO - cvms[11] *= 5.927470320206203e+06; // CH2 - cvms[12] *= 1.889264154639560e+06; // CO2 - cvms[13] *= 2.968390795484913e+06; // CO - cvms[14] *= 2.769087663409458e+06; // CH2O - cvms[15] *= 5.927470320206203e+06; // CH2GSG - cvms[16] *= 5.530071578419182e+06; // CH3 - cvms[17] *= 2.679146297013998e+06; // CH3O - cvms[18] *= 5.182610869633635e+06; // CH4 - cvms[19] *= 2.594863809423020e+06; // CH3OH - cvms[20] *= 2.765035789209591e+06; // C2H6 - cvms[21] *= 2.860939583701480e+06; // C2H5 - cvms[22] *= 1.977891528451897e+06; // CH2CO - cvms[23] *= 1.806510074558010e+06; // HOCHO - cvms[24] *= 1.767793382976472e+06; // CH3O2 - cvms[25] *= 1.730701404665440e+06; // CH3O2H - cvms[26] *= 3.193203248388218e+06; // C2H2 - cvms[27] *= 2.026484344769124e+06; // HCCO - cvms[28] *= 3.074193085170909e+06; // C2H3 - cvms[29] *= 1.931574542491170e+06; // CH2CHO - cvms[30] *= 1.975823440068734e+06; // C3H6 - cvms[31] *= 2.963735160103101e+06; // C2H4 - cvms[32] *= 1.845157146568705e+06; // C2H5O - cvms[33] *= 1.931574542491170e+06; // CH3CO - cvms[34] *= 1.361687294162011e+06; // C2H5O2 - cvms[35] *= 2.185198722214313e+06; // C3H2 - cvms[36] *= 2.128802165592145e+06; // C3H3 - cvms[37] *= 2.075243384039246e+06; // C3H4XA - cvms[38] *= 2.024313446340233e+06; // C3H5XA - cvms[39] *= 1.929602130045543e+06; // NXC3H7 - cvms[40] *= 1.107310535532547e+06; // NXC3H7O2 - cvms[41] *= 1.537096542585454e+06; // C4H6 - cvms[42] *= 1.508976881697503e+06; // C4H7 - cvms[43] *= 1.481867580051551e+06; // C4H8X1 - cvms[44] *= 1.455715144294635e+06; // PXC4H9 - cvms[45] *= 9.330141861159009e+05; // PXC4H9O2 - cvms[46] *= 1.202780768462864e+06; // C5H9 - cvms[47] *= 1.185494064041241e+06; // C5H10X1 - cvms[48] *= 1.168697218019094e+06; // C5H11X1 - cvms[49] *= 9.879117200343669e+05; // C6H12X1 - cvms[50] *= 8.381768216935230e+05; // C7H15X2 - cvms[51] *= 8.297452839831585e+05; // NXC7H16 -} - -// Returns the specific heats at constant pressure -// in mass units (Eq. 26) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPMS(const amrex::Real T, amrex::Real cpms[]) -{ - cp_R(cpms, T); - // multiply by R/molecularweight - cpms[0] *= 2.967966951578939e+06; // N2 - cpms[1] *= 5.196863940342046e+06; // O - cpms[2] *= 4.124237409798234e+07; // H2 - cpms[3] *= 8.248474819596468e+07; // H - cpms[4] *= 4.888847308845322e+06; // OH - cpms[5] *= 4.615299815794193e+06; // H2O - cpms[6] *= 2.598431970171023e+06; // O2 - cpms[7] *= 2.519076112874398e+06; // HO2 - cpms[8] *= 2.444423654422661e+06; // H2O2 - cpms[9] *= 6.386406496776436e+06; // CH - cpms[10] *= 2.865277627042952e+06; // HCO - cpms[11] *= 5.927470320206203e+06; // CH2 - cpms[12] *= 1.889264154639560e+06; // CO2 - cpms[13] *= 2.968390795484913e+06; // CO - cpms[14] *= 2.769087663409458e+06; // CH2O - cpms[15] *= 5.927470320206203e+06; // CH2GSG - cpms[16] *= 5.530071578419182e+06; // CH3 - cpms[17] *= 2.679146297013998e+06; // CH3O - cpms[18] *= 5.182610869633635e+06; // CH4 - cpms[19] *= 2.594863809423020e+06; // CH3OH - cpms[20] *= 2.765035789209591e+06; // C2H6 - cpms[21] *= 2.860939583701480e+06; // C2H5 - cpms[22] *= 1.977891528451897e+06; // CH2CO - cpms[23] *= 1.806510074558010e+06; // HOCHO - cpms[24] *= 1.767793382976472e+06; // CH3O2 - cpms[25] *= 1.730701404665440e+06; // CH3O2H - cpms[26] *= 3.193203248388218e+06; // C2H2 - cpms[27] *= 2.026484344769124e+06; // HCCO - cpms[28] *= 3.074193085170909e+06; // C2H3 - cpms[29] *= 1.931574542491170e+06; // CH2CHO - cpms[30] *= 1.975823440068734e+06; // C3H6 - cpms[31] *= 2.963735160103101e+06; // C2H4 - cpms[32] *= 1.845157146568705e+06; // C2H5O - cpms[33] *= 1.931574542491170e+06; // CH3CO - cpms[34] *= 1.361687294162011e+06; // C2H5O2 - cpms[35] *= 2.185198722214313e+06; // C3H2 - cpms[36] *= 2.128802165592145e+06; // C3H3 - cpms[37] *= 2.075243384039246e+06; // C3H4XA - cpms[38] *= 2.024313446340233e+06; // C3H5XA - cpms[39] *= 1.929602130045543e+06; // NXC3H7 - cpms[40] *= 1.107310535532547e+06; // NXC3H7O2 - cpms[41] *= 1.537096542585454e+06; // C4H6 - cpms[42] *= 1.508976881697503e+06; // C4H7 - cpms[43] *= 1.481867580051551e+06; // C4H8X1 - cpms[44] *= 1.455715144294635e+06; // PXC4H9 - cpms[45] *= 9.330141861159009e+05; // PXC4H9O2 - cpms[46] *= 1.202780768462864e+06; // C5H9 - cpms[47] *= 1.185494064041241e+06; // C5H10X1 - cpms[48] *= 1.168697218019094e+06; // C5H11X1 - cpms[49] *= 9.879117200343669e+05; // C6H12X1 - cpms[50] *= 8.381768216935230e+05; // C7H15X2 - cpms[51] *= 8.297452839831585e+05; // NXC7H16 -} - -// Returns internal energy in mass units (Eq 30.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUMS(const amrex::Real T, amrex::Real ums[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesInternalEnergy(ums, T); - - for (int i = 0; i < 52; i++) { - ums[i] *= RT * imw(i); - } -} - -// Returns enthalpy in mass units (Eq 27.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHMS(const amrex::Real T, amrex::Real hms[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesEnthalpy(hms, T); - - for (int i = 0; i < 52; i++) { - hms[i] *= RT * imw(i); - } -} - -// Returns the entropies in mass units (Eq 28.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSMS(const amrex::Real T, amrex::Real sms[]) -{ - speciesEntropy(sms, T); - // multiply by R/molecularweight - sms[0] *= 2.967966951578939e+06; // N2 - sms[1] *= 5.196863940342046e+06; // O - sms[2] *= 4.124237409798234e+07; // H2 - sms[3] *= 8.248474819596468e+07; // H - sms[4] *= 4.888847308845322e+06; // OH - sms[5] *= 4.615299815794193e+06; // H2O - sms[6] *= 2.598431970171023e+06; // O2 - sms[7] *= 2.519076112874398e+06; // HO2 - sms[8] *= 2.444423654422661e+06; // H2O2 - sms[9] *= 6.386406496776436e+06; // CH - sms[10] *= 2.865277627042952e+06; // HCO - sms[11] *= 5.927470320206203e+06; // CH2 - sms[12] *= 1.889264154639560e+06; // CO2 - sms[13] *= 2.968390795484913e+06; // CO - sms[14] *= 2.769087663409458e+06; // CH2O - sms[15] *= 5.927470320206203e+06; // CH2GSG - sms[16] *= 5.530071578419182e+06; // CH3 - sms[17] *= 2.679146297013998e+06; // CH3O - sms[18] *= 5.182610869633635e+06; // CH4 - sms[19] *= 2.594863809423020e+06; // CH3OH - sms[20] *= 2.765035789209591e+06; // C2H6 - sms[21] *= 2.860939583701480e+06; // C2H5 - sms[22] *= 1.977891528451897e+06; // CH2CO - sms[23] *= 1.806510074558010e+06; // HOCHO - sms[24] *= 1.767793382976472e+06; // CH3O2 - sms[25] *= 1.730701404665440e+06; // CH3O2H - sms[26] *= 3.193203248388218e+06; // C2H2 - sms[27] *= 2.026484344769124e+06; // HCCO - sms[28] *= 3.074193085170909e+06; // C2H3 - sms[29] *= 1.931574542491170e+06; // CH2CHO - sms[30] *= 1.975823440068734e+06; // C3H6 - sms[31] *= 2.963735160103101e+06; // C2H4 - sms[32] *= 1.845157146568705e+06; // C2H5O - sms[33] *= 1.931574542491170e+06; // CH3CO - sms[34] *= 1.361687294162011e+06; // C2H5O2 - sms[35] *= 2.185198722214313e+06; // C3H2 - sms[36] *= 2.128802165592145e+06; // C3H3 - sms[37] *= 2.075243384039246e+06; // C3H4XA - sms[38] *= 2.024313446340233e+06; // C3H5XA - sms[39] *= 1.929602130045543e+06; // NXC3H7 - sms[40] *= 1.107310535532547e+06; // NXC3H7O2 - sms[41] *= 1.537096542585454e+06; // C4H6 - sms[42] *= 1.508976881697503e+06; // C4H7 - sms[43] *= 1.481867580051551e+06; // C4H8X1 - sms[44] *= 1.455715144294635e+06; // PXC4H9 - sms[45] *= 9.330141861159009e+05; // PXC4H9O2 - sms[46] *= 1.202780768462864e+06; // C5H9 - sms[47] *= 1.185494064041241e+06; // C5H10X1 - sms[48] *= 1.168697218019094e+06; // C5H11X1 - sms[49] *= 9.879117200343669e+05; // C6H12X1 - sms[50] *= 8.381768216935230e+05; // C7H15X2 - sms[51] *= 8.297452839831585e+05; // NXC7H16 -} - -// GPU version of productionRate: no more use of thermo namespace vectors -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -comp_qfqr( - amrex::Real* qf, - amrex::Real* qr, - const amrex::Real* sc, - const amrex::Real* /*sc_qss*/, - const amrex::Real T, - const amrex::Real invT, - const amrex::Real logT) -{ - - // reaction 7: H + O2 (+M) => HO2 (+M) - qf[0] = sc[3] * sc[6]; - qr[0] = 0.0; - - // reaction 17: H2O2 (+M) => 2 OH (+M) - qf[1] = sc[8]; - qr[1] = 0.0; - - // reaction 41: CH3 + OH (+M) => CH3OH (+M) - qf[2] = sc[4] * sc[16]; - qr[2] = 0.0; - - // reaction 43: CH3 + H (+M) => CH4 (+M) - qf[3] = sc[3] * sc[16]; - qr[3] = 0.0; - - // reaction 46: 2 CH3 (+M) => C2H6 (+M) - qf[4] = (sc[16] * sc[16]); - qr[4] = 0.0; - - // reaction 55: CH2 + CO (+M) => CH2CO (+M) - qf[5] = sc[11] * sc[13]; - qr[5] = 0.0; - - // reaction 56: CO + O (+M) => CO2 (+M) - qf[6] = sc[1] * sc[13]; - qr[6] = 0.0; - - // reaction 72: CH3O (+M) => CH2O + H (+M) - qf[7] = sc[17]; - qr[7] = 0.0; - - // reaction 96: C2H3 (+M) => C2H2 + H (+M) - qf[8] = sc[28]; - qr[8] = 0.0; - - // reaction 100: C2H4 + H (+M) <=> C2H5 (+M) - qf[9] = sc[3] * sc[31]; - qr[9] = sc[21]; - - // reaction 125: CH3CO (+M) => CH3 + CO (+M) - qf[10] = sc[33]; - qr[10] = 0.0; - - // reaction 4: H + OH + M => H2O + M - qf[11] = sc[3] * sc[4]; - qr[11] = 0.0; - - // reaction 29: CH2GSG + M => CH2 + M - qf[12] = sc[15]; - qr[12] = 0.0; - - // reaction 30: CH2 + M => CH2GSG + M - qf[13] = sc[11]; - qr[13] = 0.0; - - // reaction 64: HCO + M => CO + H + M - qf[14] = sc[10]; - qr[14] = 0.0; - - // reaction 77: HOCHO + OH => CO + H2O + OH - qf[15] = sc[4] * sc[23]; - qr[15] = 0.0; - - // reaction 80: HOCHO + H => CO2 + H2 + H - qf[16] = sc[3] * sc[23]; - qr[16] = 0.0; - - // reaction 86: CH3O2 + M => CH3 + O2 + M - qf[17] = sc[24]; - qr[17] = 0.0; - - // reaction 87: CH3 + O2 + M => CH3O2 + M - qf[18] = sc[6] * sc[16]; - qr[18] = 0.0; - - // reaction 126: C2H5O + M => CH2O + CH3 + M - qf[19] = sc[32]; - qr[19] = 0.0; - - // reaction 0: H2 + O => H + OH - qf[20] = sc[1] * sc[2]; - qr[20] = 0.0; - - // reaction 1: H + OH => H2 + O - qf[21] = sc[3] * sc[4]; - qr[21] = 0.0; - - // reaction 2: H2 + OH => H + H2O - qf[22] = sc[2] * sc[4]; - qr[22] = 0.0; - - // reaction 3: H + H2O => H2 + OH - qf[23] = sc[3] * sc[5]; - qr[23] = 0.0; - - // reaction 5: H2O + O => 2 OH - qf[24] = sc[1] * sc[5]; - qr[24] = 0.0; - - // reaction 6: 2 OH => H2O + O - qf[25] = (sc[4] * sc[4]); - qr[25] = 0.0; - - // reaction 8: H + O2 => O + OH - qf[26] = sc[3] * sc[6]; - qr[26] = 0.0; - - // reaction 9: O + OH => H + O2 - qf[27] = sc[1] * sc[4]; - qr[27] = 0.0; - - // reaction 10: HO2 + OH => H2O + O2 - qf[28] = sc[4] * sc[7]; - qr[28] = 0.0; - - // reaction 11: HO2 + O => O2 + OH - qf[29] = sc[1] * sc[7]; - qr[29] = 0.0; - - // reaction 12: 2 HO2 => H2O2 + O2 - qf[30] = (sc[7] * sc[7]); - qr[30] = 0.0; - - // reaction 13: H + HO2 => H2 + O2 - qf[31] = sc[3] * sc[7]; - qr[31] = 0.0; - - // reaction 14: 2 HO2 => H2O2 + O2 - qf[32] = (sc[7] * sc[7]); - qr[32] = 0.0; - - // reaction 15: H + HO2 => 2 OH - qf[33] = sc[3] * sc[7]; - qr[33] = 0.0; - - // reaction 16: H2O2 + OH => H2O + HO2 - qf[34] = sc[4] * sc[8]; - qr[34] = 0.0; - - // reaction 18: CH + O2 => HCO + O - qf[35] = sc[6] * sc[9]; - qr[35] = 0.0; - - // reaction 19: CH2 + O2 => CO2 + 2 H - qf[36] = sc[6] * sc[11]; - qr[36] = 0.0; - - // reaction 20: CH2 + O2 => CO + H2O - qf[37] = sc[6] * sc[11]; - qr[37] = 0.0; - - // reaction 21: CH2 + O => CO + 2 H - qf[38] = sc[1] * sc[11]; - qr[38] = 0.0; - - // reaction 22: CH2 + O2 => CH2O + O - qf[39] = sc[6] * sc[11]; - qr[39] = 0.0; - - // reaction 23: CH2 + H => CH + H2 - qf[40] = sc[3] * sc[11]; - qr[40] = 0.0; - - // reaction 24: CH + H2 => CH2 + H - qf[41] = sc[2] * sc[9]; - qr[41] = 0.0; - - // reaction 25: CH2 + OH => CH + H2O - qf[42] = sc[4] * sc[11]; - qr[42] = 0.0; - - // reaction 26: CH + H2O => CH2 + OH - qf[43] = sc[5] * sc[9]; - qr[43] = 0.0; - - // reaction 27: CH2 + O2 => CO2 + H2 - qf[44] = sc[6] * sc[11]; - qr[44] = 0.0; - - // reaction 28: CH2GSG + H => CH + H2 - qf[45] = sc[3] * sc[15]; - qr[45] = 0.0; - - // reaction 31: CH2GSG + H2 => CH3 + H - qf[46] = sc[2] * sc[15]; - qr[46] = 0.0; - - // reaction 32: CH3 + H => CH2GSG + H2 - qf[47] = sc[3] * sc[16]; - qr[47] = 0.0; - - // reaction 33: CH2GSG + O2 => CO + H + OH - qf[48] = sc[6] * sc[15]; - qr[48] = 0.0; - - // reaction 34: CH2GSG + OH => CH2O + H - qf[49] = sc[4] * sc[15]; - qr[49] = 0.0; - - // reaction 35: CH3 + OH => CH2O + H2 - qf[50] = sc[4] * sc[16]; - qr[50] = 0.0; - - // reaction 36: CH3 + OH => CH2GSG + H2O - qf[51] = sc[4] * sc[16]; - qr[51] = 0.0; - - // reaction 37: CH2GSG + H2O => CH3 + OH - qf[52] = sc[5] * sc[15]; - qr[52] = 0.0; - - // reaction 38: CH3 + O => CH2O + H - qf[53] = sc[1] * sc[16]; - qr[53] = 0.0; - - // reaction 39: CH3 + HO2 => CH3O + OH - qf[54] = sc[7] * sc[16]; - qr[54] = 0.0; - - // reaction 40: CH3 + HO2 => CH4 + O2 - qf[55] = sc[7] * sc[16]; - qr[55] = 0.0; - - // reaction 42: CH3 + O2 => CH2O + OH - qf[56] = sc[6] * sc[16]; - qr[56] = 0.0; - - // reaction 44: CH3 + H => CH2 + H2 - qf[57] = sc[3] * sc[16]; - qr[57] = 0.0; - - // reaction 45: CH2 + H2 => CH3 + H - qf[58] = sc[2] * sc[11]; - qr[58] = 0.0; - - // reaction 47: 2 CH3 <=> C2H5 + H - qf[59] = (sc[16] * sc[16]); - qr[59] = sc[3] * sc[21]; - - // reaction 48: CH3 + OH => CH2 + H2O - qf[60] = sc[4] * sc[16]; - qr[60] = 0.0; - - // reaction 49: CH2 + H2O => CH3 + OH - qf[61] = sc[5] * sc[11]; - qr[61] = 0.0; - - // reaction 50: CH4 + O => CH3 + OH - qf[62] = sc[1] * sc[18]; - qr[62] = 0.0; - - // reaction 51: CH4 + H => CH3 + H2 - qf[63] = sc[3] * sc[18]; - qr[63] = 0.0; - - // reaction 52: CH3 + H2 => CH4 + H - qf[64] = sc[2] * sc[16]; - qr[64] = 0.0; - - // reaction 53: CH4 + OH => CH3 + H2O - qf[65] = sc[4] * sc[18]; - qr[65] = 0.0; - - // reaction 54: CH3 + H2O => CH4 + OH - qf[66] = sc[5] * sc[16]; - qr[66] = 0.0; - - // reaction 57: CO + OH => CO2 + H - qf[67] = sc[4] * sc[13]; - qr[67] = 0.0; - - // reaction 58: CO2 + H => CO + OH - qf[68] = sc[3] * sc[12]; - qr[68] = 0.0; - - // reaction 59: HCO + O2 => CO + HO2 - qf[69] = sc[6] * sc[10]; - qr[69] = 0.0; - - // reaction 60: HCO + O => CO2 + H - qf[70] = sc[1] * sc[10]; - qr[70] = 0.0; - - // reaction 61: HCO + OH => CO + H2O - qf[71] = sc[4] * sc[10]; - qr[71] = 0.0; - - // reaction 62: H + HCO => CO + H2 - qf[72] = sc[3] * sc[10]; - qr[72] = 0.0; - - // reaction 63: HCO + O => CO + OH - qf[73] = sc[1] * sc[10]; - qr[73] = 0.0; - - // reaction 65: CH3 + HCO => CH4 + CO - qf[74] = sc[10] * sc[16]; - qr[74] = 0.0; - - // reaction 66: CH2O + OH => H2O + HCO - qf[75] = sc[4] * sc[14]; - qr[75] = 0.0; - - // reaction 67: CH2O + O => HCO + OH - qf[76] = sc[1] * sc[14]; - qr[76] = 0.0; - - // reaction 68: CH2O + H => H2 + HCO - qf[77] = sc[3] * sc[14]; - qr[77] = 0.0; - - // reaction 69: CH2O + CH3 => CH4 + HCO - qf[78] = sc[14] * sc[16]; - qr[78] = 0.0; - - // reaction 70: 2 CH3O => CH2O + CH3OH - qf[79] = (sc[17] * sc[17]); - qr[79] = 0.0; - - // reaction 71: CH3O + O2 => CH2O + HO2 - qf[80] = sc[6] * sc[17]; - qr[80] = 0.0; - - // reaction 73: CH3O + H2 => CH3OH + H - qf[81] = sc[2] * sc[17]; - qr[81] = 0.0; - - // reaction 74: CH3OH + OH => CH3O + H2O - qf[82] = sc[4] * sc[19]; - qr[82] = 0.0; - - // reaction 75: CH2GSG + CO2 => CH2O + CO - qf[83] = sc[12] * sc[15]; - qr[83] = 0.0; - - // reaction 76: H + HOCHO => CO + H2 + OH - qf[84] = sc[3] * sc[23]; - qr[84] = 0.0; - - // reaction 78: HOCHO => HCO + OH - qf[85] = sc[23]; - qr[85] = 0.0; - - // reaction 79: HCO + OH => HOCHO - qf[86] = sc[4] * sc[10]; - qr[86] = 0.0; - - // reaction 81: HOCHO + OH => CO2 + H + H2O - qf[87] = sc[4] * sc[23]; - qr[87] = 0.0; - - // reaction 82: 2 CH3O2 => 2 CH3O + O2 - qf[88] = (sc[24] * sc[24]); - qr[88] = 0.0; - - // reaction 83: CH3 + CH3O2 => 2 CH3O - qf[89] = sc[16] * sc[24]; - qr[89] = 0.0; - - // reaction 84: 2 CH3O2 => CH2O + CH3OH + O2 - qf[90] = (sc[24] * sc[24]); - qr[90] = 0.0; - - // reaction 85: CH3O2 + HO2 => CH3O2H + O2 - qf[91] = sc[7] * sc[24]; - qr[91] = 0.0; - - // reaction 88: CH3O2H => CH3O + OH - qf[92] = sc[25]; - qr[92] = 0.0; - - // reaction 89: C2H2 + O => CH2 + CO - qf[93] = sc[1] * sc[26]; - qr[93] = 0.0; - - // reaction 90: C2H2 + O => H + HCCO - qf[94] = sc[1] * sc[26]; - qr[94] = 0.0; - - // reaction 91: C2H3 + H => C2H2 + H2 - qf[95] = sc[3] * sc[28]; - qr[95] = 0.0; - - // reaction 92: C2H3 + O2 => CH2CHO + O - qf[96] = sc[6] * sc[28]; - qr[96] = 0.0; - - // reaction 93: C2H3 + CH3 => C3H6 - qf[97] = sc[16] * sc[28]; - qr[97] = 0.0; - - // reaction 94: C2H3 + O2 => C2H2 + HO2 - qf[98] = sc[6] * sc[28]; - qr[98] = 0.0; - - // reaction 95: C2H3 + O2 => CH2O + HCO - qf[99] = sc[6] * sc[28]; - qr[99] = 0.0; - - // reaction 97: C2H4 + CH3 => C2H3 + CH4 - qf[100] = sc[16] * sc[31]; - qr[100] = 0.0; - - // reaction 98: C2H4 + O => CH3 + HCO - qf[101] = sc[1] * sc[31]; - qr[101] = 0.0; - - // reaction 99: C2H4 + OH => C2H3 + H2O - qf[102] = sc[4] * sc[31]; - qr[102] = 0.0; - - // reaction 101: C2H4 + O => CH2CHO + H - qf[103] = sc[1] * sc[31]; - qr[103] = 0.0; - - // reaction 102: C2H4 + H => C2H3 + H2 - qf[104] = sc[3] * sc[31]; - qr[104] = 0.0; - - // reaction 103: C2H3 + H2 => C2H4 + H - qf[105] = sc[2] * sc[28]; - qr[105] = 0.0; - - // reaction 104: C2H5 + H => C2H6 - qf[106] = sc[3] * sc[21]; - qr[106] = 0.0; - - // reaction 105: C2H5 + CH3O2 => C2H5O + CH3O - qf[107] = sc[21] * sc[24]; - qr[107] = 0.0; - - // reaction 106: C2H5 + HO2 => C2H5O + OH - qf[108] = sc[7] * sc[21]; - qr[108] = 0.0; - - // reaction 107: C2H5 + O2 => C2H4 + HO2 - qf[109] = sc[6] * sc[21]; - qr[109] = 0.0; - - // reaction 108: C2H6 + O => C2H5 + OH - qf[110] = sc[1] * sc[20]; - qr[110] = 0.0; - - // reaction 109: C2H6 + OH => C2H5 + H2O - qf[111] = sc[4] * sc[20]; - qr[111] = 0.0; - - // reaction 110: C2H6 + H => C2H5 + H2 - qf[112] = sc[3] * sc[20]; - qr[112] = 0.0; - - // reaction 111: HCCO + O => 2 CO + H - qf[113] = sc[1] * sc[27]; - qr[113] = 0.0; - - // reaction 112: HCCO + OH => 2 HCO - qf[114] = sc[4] * sc[27]; - qr[114] = 0.0; - - // reaction 113: HCCO + O2 => CO2 + HCO - qf[115] = sc[6] * sc[27]; - qr[115] = 0.0; - - // reaction 114: H + HCCO => CH2GSG + CO - qf[116] = sc[3] * sc[27]; - qr[116] = 0.0; - - // reaction 115: CH2GSG + CO => H + HCCO - qf[117] = sc[13] * sc[15]; - qr[117] = 0.0; - - // reaction 116: CH2CO + O => HCCO + OH - qf[118] = sc[1] * sc[22]; - qr[118] = 0.0; - - // reaction 117: CH2CO + H => H2 + HCCO - qf[119] = sc[3] * sc[22]; - qr[119] = 0.0; - - // reaction 118: H2 + HCCO => CH2CO + H - qf[120] = sc[2] * sc[27]; - qr[120] = 0.0; - - // reaction 119: CH2CO + H => CH3 + CO - qf[121] = sc[3] * sc[22]; - qr[121] = 0.0; - - // reaction 120: CH2CO + O => CH2 + CO2 - qf[122] = sc[1] * sc[22]; - qr[122] = 0.0; - - // reaction 121: CH2CO + OH => H2O + HCCO - qf[123] = sc[4] * sc[22]; - qr[123] = 0.0; - - // reaction 122: CH2CHO + O2 => CH2O + CO + OH - qf[124] = sc[6] * sc[29]; - qr[124] = 0.0; - - // reaction 123: CH2CHO => CH2CO + H - qf[125] = sc[29]; - qr[125] = 0.0; - - // reaction 124: CH2CO + H => CH2CHO - qf[126] = sc[3] * sc[22]; - qr[126] = 0.0; - - // reaction 127: C2H5O2 => C2H5 + O2 - qf[127] = sc[34]; - qr[127] = 0.0; - - // reaction 128: C2H5 + O2 => C2H5O2 - qf[128] = sc[6] * sc[21]; - qr[128] = 0.0; - - // reaction 129: C2H5O2 => C2H4 + HO2 - qf[129] = sc[34]; - qr[129] = 0.0; - - // reaction 130: C3H2 + O2 => CO + H + HCCO - qf[130] = sc[6] * sc[35]; - qr[130] = 0.0; - - // reaction 131: C3H2 + OH => C2H2 + HCO - qf[131] = sc[4] * sc[35]; - qr[131] = 0.0; - - // reaction 132: C3H3 + O2 => CH2CO + HCO - qf[132] = sc[6] * sc[36]; - qr[132] = 0.0; - - // reaction 133: C3H3 + HO2 => C3H4XA + O2 - qf[133] = sc[7] * sc[36]; - qr[133] = 0.0; - - // reaction 134: C3H3 + H => C3H2 + H2 - qf[134] = sc[3] * sc[36]; - qr[134] = 0.0; - - // reaction 135: C3H3 + OH => C3H2 + H2O - qf[135] = sc[4] * sc[36]; - qr[135] = 0.0; - - // reaction 136: C3H2 + H2O => C3H3 + OH - qf[136] = sc[5] * sc[35]; - qr[136] = 0.0; - - // reaction 137: C3H4XA + H => C3H3 + H2 - qf[137] = sc[3] * sc[37]; - qr[137] = 0.0; - - // reaction 138: C3H4XA + OH => C3H3 + H2O - qf[138] = sc[4] * sc[37]; - qr[138] = 0.0; - - // reaction 139: C3H4XA + O => C2H4 + CO - qf[139] = sc[1] * sc[37]; - qr[139] = 0.0; - - // reaction 140: C3H5XA + H => C3H4XA + H2 - qf[140] = sc[3] * sc[38]; - qr[140] = 0.0; - - // reaction 141: C3H5XA + HO2 => C3H6 + O2 - qf[141] = sc[7] * sc[38]; - qr[141] = 0.0; - - // reaction 142: C3H5XA + H => C3H6 - qf[142] = sc[3] * sc[38]; - qr[142] = 0.0; - - // reaction 143: C3H5XA => C2H2 + CH3 - qf[143] = sc[38]; - qr[143] = 0.0; - - // reaction 144: C3H5XA => C3H4XA + H - qf[144] = sc[38]; - qr[144] = 0.0; - - // reaction 145: C3H4XA + H => C3H5XA - qf[145] = sc[3] * sc[37]; - qr[145] = 0.0; - - // reaction 146: C3H5XA + CH2O => C3H6 + HCO - qf[146] = sc[14] * sc[38]; - qr[146] = 0.0; - - // reaction 147: 2 C3H5XA => C3H4XA + C3H6 - qf[147] = (sc[38] * sc[38]); - qr[147] = 0.0; - - // reaction 148: C3H6 + H => C2H4 + CH3 - qf[148] = sc[3] * sc[30]; - qr[148] = 0.0; - - // reaction 149: C3H6 + H => C3H5XA + H2 - qf[149] = sc[3] * sc[30]; - qr[149] = 0.0; - - // reaction 150: C3H6 + O => C2H5 + HCO - qf[150] = sc[1] * sc[30]; - qr[150] = 0.0; - - // reaction 151: C3H6 + O => C3H5XA + OH - qf[151] = sc[1] * sc[30]; - qr[151] = 0.0; - - // reaction 152: C3H6 + O => CH2CO + CH3 + H - qf[152] = sc[1] * sc[30]; - qr[152] = 0.0; - - // reaction 153: C3H6 + OH => C3H5XA + H2O - qf[153] = sc[4] * sc[30]; - qr[153] = 0.0; - - // reaction 154: NXC3H7 + O2 => C3H6 + HO2 - qf[154] = sc[6] * sc[39]; - qr[154] = 0.0; - - // reaction 155: NXC3H7 => C2H4 + CH3 - qf[155] = sc[39]; - qr[155] = 0.0; - - // reaction 156: C2H4 + CH3 => NXC3H7 - qf[156] = sc[16] * sc[31]; - qr[156] = 0.0; - - // reaction 157: NXC3H7 => C3H6 + H - qf[157] = sc[39]; - qr[157] = 0.0; - - // reaction 158: C3H6 + H => NXC3H7 - qf[158] = sc[3] * sc[30]; - qr[158] = 0.0; - - // reaction 159: NXC3H7O2 => NXC3H7 + O2 - qf[159] = sc[40]; - qr[159] = 0.0; - - // reaction 160: NXC3H7 + O2 => NXC3H7O2 - qf[160] = sc[6] * sc[39]; - qr[160] = 0.0; - - // reaction 161: C4H6 => 2 C2H3 - qf[161] = sc[41]; - qr[161] = 0.0; - - // reaction 162: 2 C2H3 => C4H6 - qf[162] = (sc[28] * sc[28]); - qr[162] = 0.0; - - // reaction 163: C4H6 + OH => C3H5XA + CH2O - qf[163] = sc[4] * sc[41]; - qr[163] = 0.0; - - // reaction 164: C4H6 + OH => C2H5 + CH2CO - qf[164] = sc[4] * sc[41]; - qr[164] = 0.0; - - // reaction 165: C4H6 + O => C2H4 + CH2CO - qf[165] = sc[1] * sc[41]; - qr[165] = 0.0; - - // reaction 166: C4H6 + H => C2H3 + C2H4 - qf[166] = sc[3] * sc[41]; - qr[166] = 0.0; - - // reaction 167: C4H6 + O => C3H4XA + CH2O - qf[167] = sc[1] * sc[41]; - qr[167] = 0.0; - - // reaction 168: C4H7 + H => C4H8X1 - qf[168] = sc[3] * sc[42]; - qr[168] = 0.0; - - // reaction 169: C3H5XA + C4H7 => C3H6 + C4H6 - qf[169] = sc[38] * sc[42]; - qr[169] = 0.0; - - // reaction 170: C2H5 + C4H7 => C2H6 + C4H6 - qf[170] = sc[21] * sc[42]; - qr[170] = 0.0; - - // reaction 171: C4H7 => C4H6 + H - qf[171] = sc[42]; - qr[171] = 0.0; - - // reaction 172: C4H6 + H => C4H7 - qf[172] = sc[3] * sc[41]; - qr[172] = 0.0; - - // reaction 173: C4H7 + CH3 => C4H6 + CH4 - qf[173] = sc[16] * sc[42]; - qr[173] = 0.0; - - // reaction 174: C4H7 + HO2 => C4H8X1 + O2 - qf[174] = sc[7] * sc[42]; - qr[174] = 0.0; - - // reaction 175: C4H7 + O2 => C4H6 + HO2 - qf[175] = sc[6] * sc[42]; - qr[175] = 0.0; - - // reaction 176: C4H7 => C2H3 + C2H4 - qf[176] = sc[42]; - qr[176] = 0.0; - - // reaction 177: C4H7 + H => C4H6 + H2 - qf[177] = sc[3] * sc[42]; - qr[177] = 0.0; - - // reaction 178: C4H8X1 + H => C4H7 + H2 - qf[178] = sc[3] * sc[43]; - qr[178] = 0.0; - - // reaction 179: C4H8X1 + OH => CH2O + NXC3H7 - qf[179] = sc[4] * sc[43]; - qr[179] = 0.0; - - // reaction 180: C4H8X1 + OH => C2H6 + CH3CO - qf[180] = sc[4] * sc[43]; - qr[180] = 0.0; - - // reaction 181: C4H8X1 + O => C2H5 + CH3CO - qf[181] = sc[1] * sc[43]; - qr[181] = 0.0; - - // reaction 182: C4H8X1 + O => C3H6 + CH2O - qf[182] = sc[1] * sc[43]; - qr[182] = 0.0; - - // reaction 183: C4H8X1 + OH => C4H7 + H2O - qf[183] = sc[4] * sc[43]; - qr[183] = 0.0; - - // reaction 184: C4H8X1 => C3H5XA + CH3 - qf[184] = sc[43]; - qr[184] = 0.0; - - // reaction 185: C3H5XA + CH3 => C4H8X1 - qf[185] = sc[16] * sc[38]; - qr[185] = 0.0; - - // reaction 186: PXC4H9 => C4H8X1 + H - qf[186] = sc[44]; - qr[186] = 0.0; - - // reaction 187: C4H8X1 + H => PXC4H9 - qf[187] = sc[3] * sc[43]; - qr[187] = 0.0; - - // reaction 188: PXC4H9 => C2H4 + C2H5 - qf[188] = sc[44]; - qr[188] = 0.0; - - // reaction 189: PXC4H9O2 => O2 + PXC4H9 - qf[189] = sc[45]; - qr[189] = 0.0; - - // reaction 190: O2 + PXC4H9 => PXC4H9O2 - qf[190] = sc[6] * sc[44]; - qr[190] = 0.0; - - // reaction 191: C5H9 => C4H6 + CH3 - qf[191] = sc[46]; - qr[191] = 0.0; - - // reaction 192: C5H9 => C2H4 + C3H5XA - qf[192] = sc[46]; - qr[192] = 0.0; - - // reaction 193: C5H10X1 + OH => C5H9 + H2O - qf[193] = sc[4] * sc[47]; - qr[193] = 0.0; - - // reaction 194: C5H10X1 + H => C5H9 + H2 - qf[194] = sc[3] * sc[47]; - qr[194] = 0.0; - - // reaction 195: C5H10X1 => C2H5 + C3H5XA - qf[195] = sc[47]; - qr[195] = 0.0; - - // reaction 196: C2H5 + C3H5XA => C5H10X1 - qf[196] = sc[21] * sc[38]; - qr[196] = 0.0; - - // reaction 197: C5H10X1 + O => C5H9 + OH - qf[197] = sc[1] * sc[47]; - qr[197] = 0.0; - - // reaction 198: C5H11X1 => C2H5 + C3H6 - qf[198] = sc[48]; - qr[198] = 0.0; - - // reaction 199: C5H11X1 => C2H4 + NXC3H7 - qf[199] = sc[48]; - qr[199] = 0.0; - - // reaction 200: C5H11X1 <=> C5H10X1 + H - qf[200] = sc[48]; - qr[200] = sc[3] * sc[47]; - - // reaction 201: C6H12X1 => C3H5XA + NXC3H7 - qf[201] = sc[49]; - qr[201] = 0.0; - - // reaction 202: C6H12X1 + OH => C5H11X1 + CH2O - qf[202] = sc[4] * sc[49]; - qr[202] = 0.0; - - // reaction 203: C7H15X2 => C6H12X1 + CH3 - qf[203] = sc[50]; - qr[203] = 0.0; - - // reaction 204: C7H15X2 => C3H6 + PXC4H9 - qf[204] = sc[50]; - qr[204] = 0.0; - - // reaction 205: C7H15X2 => C4H8X1 + NXC3H7 - qf[205] = sc[50]; - qr[205] = 0.0; - - // reaction 206: C7H15X2 => C2H4 + C5H11X1 - qf[206] = sc[50]; - qr[206] = 0.0; - - // reaction 207: C7H15X2 => C2H5 + C5H10X1 - qf[207] = sc[50]; - qr[207] = 0.0; - - // reaction 208: C7H15X2 + HO2 => NXC7H16 + O2 - qf[208] = sc[7] * sc[50]; - qr[208] = 0.0; - - // reaction 209: CH3O2 + NXC7H16 => C7H15X2 + CH3O2H - qf[209] = sc[24] * sc[51]; - qr[209] = 0.0; - - // reaction 210: H + NXC7H16 => C7H15X2 + H2 - qf[210] = sc[3] * sc[51]; - qr[210] = 0.0; - - // reaction 211: NXC7H16 => NXC3H7 + PXC4H9 - qf[211] = sc[51]; - qr[211] = 0.0; - - // reaction 212: HO2 + NXC7H16 => C7H15X2 + H2O2 - qf[212] = sc[7] * sc[51]; - qr[212] = 0.0; - - // reaction 213: NXC7H16 => C2H5 + C5H11X1 - qf[213] = sc[51]; - qr[213] = 0.0; - - // reaction 214: CH3O + NXC7H16 => C7H15X2 + CH3OH - qf[214] = sc[17] * sc[51]; - qr[214] = 0.0; - - // reaction 215: NXC7H16 + O => C7H15X2 + OH - qf[215] = sc[1] * sc[51]; - qr[215] = 0.0; - - // reaction 216: NXC7H16 + OH => C7H15X2 + H2O - qf[216] = sc[4] * sc[51]; - qr[216] = 0.0; - - // reaction 217: CH3 + NXC7H16 => C7H15X2 + CH4 - qf[217] = sc[16] * sc[51]; - qr[217] = 0.0; - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 52; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[52]; - gibbs(g_RT, T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - amrex::Real refC = 101325 / 8.31446 * invT; - amrex::Real refCinv = 1 / refC; - - // Evaluate the kfs - amrex::Real k_f, Corr; - amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; - - // reaction 0: H2 + O => H + OH - k_f = 0.0508 * exp((2.67) * logT - (3166.2744864099) * invT); - qf[20] *= k_f; - qr[20] *= k_f * exp(-(g_RT[1] + g_RT[2] - g_RT[3] - g_RT[4])); - // reaction 1: H + OH => H2 + O - k_f = 0.02231 * exp((2.67) * logT - (2111.97015338246) * invT); - qf[21] *= k_f; - qr[21] *= k_f * exp(-(-g_RT[1] - g_RT[2] + g_RT[3] + g_RT[4])); - // reaction 2: H2 + OH => H + H2O - k_f = 216 * exp((1.51) * logT - (1726.01806721021) * invT); - qf[22] *= k_f; - qr[22] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[4] - g_RT[5])); - // reaction 3: H + H2O => H2 + OH - k_f = 935.2 * exp((1.51) * logT - (9349.8008758183) * invT); - qf[23] *= k_f; - qr[23] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[4] + g_RT[5])); - // reaction 4: H + OH + M => H2O + M - k_f = 22500000000 * exp((-2) * logT); - Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + - (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - qf[11] *= Corr * k_f; - qr[11] *= Corr * k_f * exp(-(g_RT[3] + g_RT[4] - g_RT[5])) * (refC); - // reaction 5: H2O + O => 2 OH - k_f = 2.97 * exp((2.02) * logT - (6743.15364344982) * invT); - qf[24] *= k_f; - qr[24] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[4] + g_RT[5])); - // reaction 6: 2 OH => H2O + O - k_f = 0.3013 * exp((2.02) * logT - (-1937.33384168159) * invT); - qf[25] *= k_f; - qr[25] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[4] - g_RT[5])); - // reaction 7: H + O2 (+M) => HO2 (+M) - k_f = 1475000 * exp((0.6) * logT); - Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + - (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - redP = Corr / k_f * 35000 * exp(-0.41 * logT - (-561.549541704803) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(0.0 + 0.5 * exp(-T * 1e-30) + exp(-1e+100 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[0] *= Corr * k_f; - qr[0] *= Corr * k_f * exp(-(g_RT[3] + g_RT[6] - g_RT[7])) * (refC); - // reaction 8: H + O2 => O + OH - k_f = 197000000 * exp(-(8323.15836291014) * invT); - qf[26] *= k_f; - qr[26] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[6])); - // reaction 9: O + OH => H + O2 - k_f = 15550000 * exp(-(213.841922133716) * invT); - qf[27] *= k_f; - qr[27] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[4] - g_RT[6])); - // reaction 10: HO2 + OH => H2O + O2 - k_f = 28900000 * exp(-(-251.60833290236) * invT); - qf[28] *= k_f; - qr[28] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); - // reaction 11: HO2 + O => O2 + OH - k_f = 32500000; - qf[29] *= k_f; - qr[29] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[6] + g_RT[7])); - // reaction 12: 2 HO2 => H2O2 + O2 - k_f = 420000000 * exp(-(6028.49539900728) * invT); - qf[30] *= k_f; - qr[30] *= k_f * exp(-(-g_RT[6] + 2.000000 * g_RT[7] - g_RT[8])); - // reaction 13: H + HO2 => H2 + O2 - k_f = 16600000 * exp(-(412.652762459844) * invT); - qf[31] *= k_f; - qr[31] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[6] + g_RT[7])); - // reaction 14: 2 HO2 => H2O2 + O2 - k_f = 130000 * exp(-(-819.770141595837) * invT); - qf[32] *= k_f; - qr[32] *= k_f * exp(-(-g_RT[6] + 2.000000 * g_RT[7] - g_RT[8])); - // reaction 15: H + HO2 => 2 OH - k_f = 70800000 * exp(-(150.939838908126) * invT); - qf[33] *= k_f; - qr[33] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[4] + g_RT[7])); - // reaction 16: H2O2 + OH => H2O + HO2 - k_f = 580000000 * exp(-(4810.74629292646) * invT); - qf[34] *= k_f; - qr[34] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[8])); - // reaction 17: H2O2 (+M) => 2 OH (+M) - k_f = 1.324e+20 * exp((-1.538) * logT - (26393.3769662915) * invT); - Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + - (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - redP = - Corr / k_f * 3.258e+30 * exp(-5.798 * logT - (27424.4679145253) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.53) * exp(-T * 0.01) + 0.47 * exp(-T * 0.0005) + exp(-1e+15 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[1] *= Corr * k_f; - qr[1] *= Corr * k_f * exp(-(-2.000000 * g_RT[4] + g_RT[8])) * (refCinv); - // reaction 18: CH + O2 => HCO + O - k_f = 33000000; - qf[35] *= k_f; - qr[35] *= k_f * exp(-(-g_RT[1] + g_RT[6] + g_RT[9] - g_RT[10])); - // reaction 19: CH2 + O2 => CO2 + 2 H - k_f = 3.29e+15 * exp((-3.3) * logT - (1443.26062269454) * invT); - qf[36] *= k_f; - qr[36] *= k_f * exp(-(-2.000000 * g_RT[3] + g_RT[6] + g_RT[11] - g_RT[12])) * - (refCinv); - // reaction 20: CH2 + O2 => CO + H2O - k_f = 72800000000000 * exp((-2.54) * logT - (910.334044940712) * invT); - qf[37] *= k_f; - qr[37] *= k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[11] - g_RT[13])); - // reaction 21: CH2 + O => CO + 2 H - k_f = 50000000; - qf[38] *= k_f; - qr[38] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[3] + g_RT[11] - g_RT[13])) * - (refCinv); - // reaction 22: CH2 + O2 => CH2O + O - k_f = 3.29e+15 * exp((-3.3) * logT - (1443.26062269454) * invT); - qf[39] *= k_f; - qr[39] *= k_f * exp(-(-g_RT[1] + g_RT[6] + g_RT[11] - g_RT[14])); - // reaction 23: CH2 + H => CH + H2 - k_f = 1000000000000 * exp((-1.56) * logT); - qf[40] *= k_f; - qr[40] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[9] + g_RT[11])); - // reaction 24: CH + H2 => CH2 + H - k_f = 702600000000 * exp((-1.56) * logT - (1504.59770208948) * invT); - qf[41] *= k_f; - qr[41] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[9] - g_RT[11])); - // reaction 25: CH2 + OH => CH + H2O - k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); - qf[42] *= k_f; - qr[42] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[9] + g_RT[11])); - // reaction 26: CH + H2O => CH2 + OH - k_f = 34.37 * exp((2) * logT - (10638.0305081117) * invT); - qf[43] *= k_f; - qr[43] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[9] - g_RT[11])); - // reaction 27: CH2 + O2 => CO2 + H2 - k_f = 1.01e+15 * exp((-3.3) * logT - (758.795378200279) * invT); - qf[44] *= k_f; - qr[44] *= k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[11] - g_RT[12])); - // reaction 28: CH2GSG + H => CH + H2 - k_f = 30000000; - qf[45] *= k_f; - qr[45] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[9] + g_RT[15])); - // reaction 29: CH2GSG + M => CH2 + M - k_f = 10000000; - Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - qf[12] *= Corr * k_f; - qr[12] *= Corr * k_f * exp(-(-g_RT[11] + g_RT[15])); - // reaction 30: CH2 + M => CH2GSG + M - k_f = 7161000000 * exp((-0.89) * logT - (5751.75139364797) * invT); - Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - qf[13] *= Corr * k_f; - qr[13] *= Corr * k_f * exp(-(g_RT[11] - g_RT[15])); - // reaction 31: CH2GSG + H2 => CH3 + H - k_f = 70000000; - qf[46] *= k_f; - qr[46] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[15] - g_RT[16])); - // reaction 32: CH3 + H => CH2GSG + H2 - k_f = 248200000000 * exp((-0.89) * logT - (8116.89488376345) * invT); - qf[47] *= k_f; - qr[47] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[15] + g_RT[16])); - // reaction 33: CH2GSG + O2 => CO + H + OH - k_f = 70000000; - qf[48] *= k_f; - qr[48] *= k_f * exp(-(-g_RT[3] - g_RT[4] + g_RT[6] - g_RT[13] + g_RT[15])) * - (refCinv); - // reaction 34: CH2GSG + OH => CH2O + H - k_f = 30000000; - qf[49] *= k_f; - qr[49] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[14] + g_RT[15])); - // reaction 35: CH3 + OH => CH2O + H2 - k_f = 22500000 * exp(-(2163.806502127) * invT); - qf[50] *= k_f; - qr[50] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[14] + g_RT[16])); - // reaction 36: CH3 + OH => CH2GSG + H2O - k_f = 26500000 * exp(-(1100.00647061583) * invT); - qf[51] *= k_f; - qr[51] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[15] + g_RT[16])); - // reaction 37: CH2GSG + H2O => CH3 + OH - k_f = 32360 * exp((0.89) * logT - (609.415510956148) * invT); - qf[52] *= k_f; - qr[52] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[15] - g_RT[16])); - // reaction 38: CH3 + O => CH2O + H - k_f = 80000000; - qf[53] *= k_f; - qr[53] *= k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[14] + g_RT[16])); - // reaction 39: CH3 + HO2 => CH3O + OH - k_f = 11000000; - qf[54] *= k_f; - qr[54] *= k_f * exp(-(-g_RT[4] + g_RT[7] + g_RT[16] - g_RT[17])); - // reaction 40: CH3 + HO2 => CH4 + O2 - k_f = 3600000; - qf[55] *= k_f; - qr[55] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[16] - g_RT[18])); - // reaction 41: CH3 + OH (+M) => CH3OH (+M) - k_f = 83430 * exp((0.797) * logT - (-900.234486458011) * invT); - Corr = mixture + sc[2] + (5) * sc[5] + (-1) * sc[9] + sc[12] + - (0.5) * sc[13] + (-1) * sc[15] + sc[18] + (2) * sc[20] + - (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + - (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + - (-1) * sc[50]; - redP = - Corr / k_f * 1.295e+27 * exp(-6.553 * logT - (976.844191660122) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.586) * exp(-T * 0.003584229390681) + - 0.414 * exp(-T * 0.000183183733284484) + exp(-1e+100 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[2] *= Corr * k_f; - qr[2] *= Corr * k_f * exp(-(g_RT[4] + g_RT[16] - g_RT[19])) * (refC); - // reaction 42: CH3 + O2 => CH2O + OH - k_f = 747000 * exp(-(7170.83748771726) * invT); - qf[56] *= k_f; - qr[56] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[14] + g_RT[16])); - // reaction 43: CH3 + H (+M) => CH4 (+M) - k_f = 2138000000 * exp((-0.4) * logT); - Corr = mixture + sc[2] + (4) * sc[5] + (-1) * sc[9] + (2) * sc[12] + sc[13] + - (-1) * sc[15] + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + - (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + - (-1) * sc[48] + (-1) * sc[50]; - redP = Corr / k_f * 3.31e+18 * exp(-4 * logT - (1060.79582801632) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(0.0 + 0.0 + exp(-40 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[3] *= Corr * k_f; - qr[3] *= Corr * k_f * exp(-(g_RT[3] + g_RT[16] - g_RT[18])) * (refC); - // reaction 44: CH3 + H => CH2 + H2 - k_f = 90000000 * exp(-(7598.52133198469) * invT); - qf[57] *= k_f; - qr[57] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] + g_RT[16])); - // reaction 45: CH2 + H2 => CH3 + H - k_f = 18180000 * exp(-(5233.50364603566) * invT); - qf[58] *= k_f; - qr[58] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[11] - g_RT[16])); - // reaction 46: 2 CH3 (+M) => C2H6 (+M) - k_f = 92140000000 * exp((-1.17) * logT - (319.925027452009) * invT); - Corr = mixture + sc[2] + (4) * sc[5] + (-1) * sc[9] + (2) * sc[12] + sc[13] + - (-1) * sc[15] + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + - (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + - (-1) * sc[48] + (-1) * sc[50]; - redP = - Corr / k_f * 1.135e+24 * exp(-5.246 * logT - (858.019640363653) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.595) * exp(-T * 0.000892857142857143) + - 0.405 * exp(-T * 0.014367816091954) + exp(-1e+15 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[4] *= Corr * k_f; - qr[4] *= Corr * k_f * exp(-(2.000000 * g_RT[16] - g_RT[20])) * (refC); - // reaction 47: 2 CH3 <=> C2H5 + H - k_f = 6840000 * exp((0.1) * logT - (5334.04633586345) * invT); - qf[59] *= k_f; - qr[59] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[16] - g_RT[21])); - // reaction 48: CH3 + OH => CH2 + H2O - k_f = 3 * exp((2) * logT - (1258.0416645118) * invT); - qf[60] *= k_f; - qr[60] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[16])); - // reaction 49: CH2 + H2O => CH3 + OH - k_f = 2.623 * exp((2) * logT - (6521.73327832909) * invT); - qf[61] *= k_f; - qr[61] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[11] - g_RT[16])); - // reaction 50: CH4 + O => CH3 + OH - k_f = 3150000 * exp((0.5) * logT - (5178.05420163064) * invT); - qf[62] *= k_f; - qr[62] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[16] + g_RT[18])); - // reaction 51: CH4 + H => CH3 + H2 - k_f = 0.01727 * exp((3) * logT - (4138.42869874472) * invT); - qf[63] *= k_f; - qr[63] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[16] + g_RT[18])); - // reaction 52: CH3 + H2 => CH4 + H - k_f = 0.000661 * exp((3) * logT - (3896.91992432507) * invT); - qf[64] *= k_f; - qr[64] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[16] - g_RT[18])); - // reaction 53: CH4 + OH => CH3 + H2O - k_f = 0.193 * exp((2.4) * logT - (1059.83468418464) * invT); - qf[65] *= k_f; - qr[65] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[16] + g_RT[18])); - // reaction 54: CH3 + H2O => CH4 + OH - k_f = 0.03199 * exp((2.4) * logT - (8444.03100603644) * invT); - qf[66] *= k_f; - qr[66] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[16] - g_RT[18])); - // reaction 55: CH2 + CO (+M) => CH2CO (+M) - k_f = 0.5919 * exp((1.783) * logT - (-4419.62113942974) * invT); - Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - redP = - Corr / k_f * 7.103e-06 * exp(1.783 * logT - (-10312.2128135031) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 1e-07) + exp(-10000000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[5] *= Corr * k_f; - qr[5] *= Corr * k_f * exp(-(g_RT[11] + g_RT[13] - g_RT[22])) * (refC); - // reaction 56: CO + O (+M) => CO2 (+M) - k_f = 18000 * exp(-(1199.70878861172) * invT); - Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + - (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - redP = - Corr / k_f * 1350000000000 * exp(-2.788 * logT - (2108.96594988761) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 1e-07) + exp(-10000000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[6] *= Corr * k_f; - qr[6] *= Corr * k_f * exp(-(g_RT[1] - g_RT[12] + g_RT[13])) * (refC); - // reaction 57: CO + OH => CO2 + H - k_f = 0.14 * exp((1.95) * logT - (-677.852977505589) * invT); - qf[67] *= k_f; - qr[67] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[12] + g_RT[13])); - // reaction 58: CO2 + H => CO + OH - k_f = 15.68 * exp((1.95) * logT - (10562.4976865744) * invT); - qf[68] *= k_f; - qr[68] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[13])); - // reaction 59: HCO + O2 => CO + HO2 - k_f = 7580000 * exp(-(206.263479146697) * invT); - qf[69] *= k_f; - qr[69] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[10] - g_RT[13])); - // reaction 60: HCO + O => CO2 + H - k_f = 30000000; - qf[70] *= k_f; - qr[70] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[10] - g_RT[12])); - // reaction 61: HCO + OH => CO + H2O - k_f = 102000000; - qf[71] *= k_f; - qr[71] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[10] - g_RT[13])); - // reaction 62: H + HCO => CO + H2 - k_f = 73400000; - qf[72] *= k_f; - qr[72] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[10] - g_RT[13])); - // reaction 63: HCO + O => CO + OH - k_f = 30200000; - qf[73] *= k_f; - qr[73] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[10] - g_RT[13])); - // reaction 64: HCO + M => CO + H + M - k_f = 186000000000 * exp((-1) * logT - (8554.68331868023) * invT); - Corr = mixture + (1.5) * sc[2] + (5) * sc[5] + (-1) * sc[9] + (2.8) * sc[12] + - (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + (-1) * sc[29] + - (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + - (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - qf[14] *= Corr * k_f; - qr[14] *= Corr * k_f * exp(-(-g_RT[3] + g_RT[10] - g_RT[13])) * (refCinv); - // reaction 65: CH3 + HCO => CH4 + CO - k_f = 121000000; - qf[74] *= k_f; - qr[74] *= k_f * exp(-(g_RT[10] - g_RT[13] + g_RT[16] - g_RT[18])); - // reaction 66: CH2O + OH => H2O + HCO - k_f = 3430 * exp((1.18) * logT - (-224.907656614761) * invT); - qf[75] *= k_f; - qr[75] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[10] + g_RT[14])); - // reaction 67: CH2O + O => HCO + OH - k_f = 416000 * exp((0.57) * logT - (1389.85927011935) * invT); - qf[76] *= k_f; - qr[76] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[10] + g_RT[14])); - // reaction 68: CH2O + H => H2 + HCO - k_f = 933.4 * exp((1.5) * logT - (1497.62311910143) * invT); - qf[77] *= k_f; - qr[77] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[10] + g_RT[14])); - // reaction 69: CH2O + CH3 => CH4 + HCO - k_f = 3.636e-12 * exp((5.42) * logT - (502.255521973033) * invT); - qf[78] *= k_f; - qr[78] *= k_f * exp(-(-g_RT[10] + g_RT[14] + g_RT[16] - g_RT[18])); - // reaction 70: 2 CH3O => CH2O + CH3OH - k_f = 60300000; - qf[79] *= k_f; - qr[79] *= k_f * exp(-(-g_RT[14] + 2.000000 * g_RT[17] - g_RT[19])); - // reaction 71: CH3O + O2 => CH2O + HO2 - k_f = 55000 * exp(-(1219.79719791064) * invT); - qf[80] *= k_f; - qr[80] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[14] + g_RT[17])); - // reaction 72: CH3O (+M) => CH2O + H (+M) - k_f = 54500000000000 * exp(-(6793.42498836372) * invT); - Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - redP = Corr / k_f * 2.344e+19 * exp(-2.7 * logT - (15398.3796519578) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 1e-07) + exp(-10000000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[7] *= Corr * k_f; - qr[7] *= Corr * k_f * exp(-(-g_RT[3] - g_RT[14] + g_RT[17])) * (refCinv); - // reaction 73: CH3O + H2 => CH3OH + H - k_f = 7467000 * exp((-0.02) * logT - (3937.69557075522) * invT); - qf[81] *= k_f; - qr[81] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[17] - g_RT[19])); - // reaction 74: CH3OH + OH => CH3O + H2O - k_f = 1 * exp((2.1) * logT - (249.922557071914) * invT); - qf[82] *= k_f; - qr[82] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19])); - // reaction 75: CH2GSG + CO2 => CH2O + CO - k_f = 3000000; - qf[83] *= k_f; - qr[83] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[14] + g_RT[15])); - // reaction 76: H + HOCHO => CO + H2 + OH - k_f = 60300000 * exp((-0.35) * logT - (1503.63655825779) * invT); - qf[84] *= k_f; - qr[84] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[4] - g_RT[13] + g_RT[23])) * - (refCinv); - // reaction 77: HOCHO + OH => CO + H2O + OH - k_f = 18.5 * exp((1.51) * logT - (-484.09443250414) * invT); - qf[15] *= k_f; - qr[15] *= k_f * exp(-(-g_RT[5] - g_RT[13] + g_RT[23])) * (refCinv); - // reaction 78: HOCHO => HCO + OH - k_f = 4.593e+18 * exp((-0.46) * logT - (54498.3397458179) * invT); - qf[85] *= k_f; - qr[85] *= k_f * exp(-(-g_RT[4] - g_RT[10] + g_RT[23])) * (refCinv); - // reaction 79: HCO + OH => HOCHO - k_f = 100000000; - qf[86] *= k_f; - qr[86] *= k_f * exp(-(g_RT[4] + g_RT[10] - g_RT[23])) * (refC); - // reaction 80: HOCHO + H => CO2 + H2 + H - k_f = 4.24 * exp((2.1) * logT - (2449.69395430398) * invT); - qf[16] *= k_f; - qr[16] *= k_f * exp(-(-g_RT[2] - g_RT[12] + g_RT[23])) * (refCinv); - // reaction 81: HOCHO + OH => CO2 + H + H2O - k_f = 2.62 * exp((2.06) * logT - (461.001819710362) * invT); - qf[87] *= k_f; - qr[87] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] - g_RT[12] + g_RT[23])) * - (refCinv); - // reaction 82: 2 CH3O2 => 2 CH3O + O2 - k_f = 14000000000 * exp((-1.61) * logT - (935.95280539683) * invT); - qf[88] *= k_f; - qr[88] *= k_f * exp(-(-g_RT[6] - 2.000000 * g_RT[17] + 2.000000 * g_RT[24])) * - (refCinv); - // reaction 83: CH3 + CH3O2 => 2 CH3O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[89] *= k_f; - qr[89] *= k_f * exp(-(g_RT[16] - 2.000000 * g_RT[17] + g_RT[24])); - // reaction 84: 2 CH3O2 => CH2O + CH3OH + O2 - k_f = 311000000 * exp((-1.61) * logT - (-528.835426260838) * invT); - qf[90] *= k_f; - qr[90] *= k_f * exp(-(-g_RT[6] - g_RT[14] - g_RT[19] + 2.000000 * g_RT[24])) * - (refCinv); - // reaction 85: CH3O2 + HO2 => CH3O2H + O2 - k_f = 17500 * exp(-(-1648.08490217704) * invT); - qf[91] *= k_f; - qr[91] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[24] - g_RT[25])); - // reaction 86: CH3O2 + M => CH3 + O2 + M - k_f = 4.343e+21 * exp((-3.42) * logT - (15332.9564532366) * invT); - Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - qf[17] *= Corr * k_f; - qr[17] *= Corr * k_f * exp(-(-g_RT[6] - g_RT[16] + g_RT[24])) * (refCinv); - // reaction 87: CH3 + O2 + M => CH3O2 + M - k_f = 54400000000000 * exp((-3.3) * logT); - Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - qf[18] *= Corr * k_f; - qr[18] *= Corr * k_f * exp(-(g_RT[6] + g_RT[16] - g_RT[24])) * (refC); - // reaction 88: CH3O2H => CH3O + OH - k_f = 631000000000000 * exp(-(21286.0398027063) * invT); - qf[92] *= k_f; - qr[92] *= k_f * exp(-(-g_RT[4] - g_RT[17] + g_RT[25])) * (refCinv); - // reaction 89: C2H2 + O => CH2 + CO - k_f = 6.12 * exp((2) * logT - (956.161986695548) * invT); - qf[93] *= k_f; - qr[93] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[13] + g_RT[26])); - // reaction 90: C2H2 + O => H + HCCO - k_f = 14.3 * exp((2) * logT - (956.161986695548) * invT); - qf[94] *= k_f; - qr[94] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[26] - g_RT[27])); - // reaction 91: C2H3 + H => C2H2 + H2 - k_f = 20000000 * exp(-(1258.0416645118) * invT); - qf[95] *= k_f; - qr[95] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[26] + g_RT[28])); - // reaction 92: C2H3 + O2 => CH2CHO + O - k_f = 350000000 * exp((-0.61) * logT - (2646.93979079946) * invT); - qf[96] *= k_f; - qr[96] *= k_f * exp(-(-g_RT[1] + g_RT[6] + g_RT[28] - g_RT[29])); - // reaction 93: C2H3 + CH3 => C3H6 - k_f = 4.712e+53 * exp((-13.19) * logT - (14864.9750183715) * invT); - qf[97] *= k_f; - qr[97] *= k_f * exp(-(g_RT[16] + g_RT[28] - g_RT[30])) * (refC); - // reaction 94: C2H3 + O2 => C2H2 + HO2 - k_f = 2.12e-12 * exp((6) * logT - (4772.5018263253) * invT); - qf[98] *= k_f; - qr[98] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[26] + g_RT[28])); - // reaction 95: C2H3 + O2 => CH2O + HCO - k_f = 1.7e+23 * exp((-5.31) * logT - (3270.90832773068) * invT); - qf[99] *= k_f; - qr[99] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[14] + g_RT[28])); - // reaction 96: C2H3 (+M) => C2H2 + H (+M) - k_f = 16060000000 * exp((1.028) * logT - (20382.0815129214) * invT); - Corr = mixture + sc[2] + (4) * sc[5] + (-1) * sc[9] + (2) * sc[12] + sc[13] + - (-1) * sc[15] + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + - (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + - (-1) * sc[48] + (-1) * sc[50]; - redP = - Corr / k_f * 1.164e+33 * exp(-6.821 * logT - (22388.9297048172) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(0.0 + exp(-T * 0.00148148148148148) + exp(-1e+15 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[8] *= Corr * k_f; - qr[8] *= Corr * k_f * exp(-(-g_RT[3] - g_RT[26] + g_RT[28])) * (refCinv); - // reaction 97: C2H4 + CH3 => C2H3 + CH4 - k_f = 6.62e-06 * exp((3.7) * logT - (4780.55832514484) * invT); - qf[100] *= k_f; - qr[100] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[28] + g_RT[31])); - // reaction 98: C2H4 + O => CH3 + HCO - k_f = 10.2 * exp((1.88) * logT - (90.0858475123609) * invT); - qf[101] *= k_f; - qr[101] *= k_f * exp(-(g_RT[1] - g_RT[10] - g_RT[16] + g_RT[31])); - // reaction 99: C2H4 + OH => C2H3 + H2O - k_f = 20500000 * exp(-(2994.16432237137) * invT); - qf[102] *= k_f; - qr[102] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[28] + g_RT[31])); - // reaction 100: C2H4 + H (+M) <=> C2H5 (+M) - k_f = 1081000 * exp((0.45) * logT - (916.830572096251) * invT); - Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - redP = Corr / k_f * 1.112e+22 * exp(-5 * logT - (2238.25740783281) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(0.0 + exp(-T * 0.0105263157894737) + exp(-200 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[9] *= Corr * k_f; - qr[9] *= Corr * k_f * exp(-(g_RT[3] - g_RT[21] + g_RT[31])) * (refC); - // reaction 101: C2H4 + O => CH2CHO + H - k_f = 3.39 * exp((1.88) * logT - (90.0858475123609) * invT); - qf[103] *= k_f; - qr[103] *= k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[29] + g_RT[31])); - // reaction 102: C2H4 + H => C2H3 + H2 - k_f = 8.42e-09 * exp((4.62) * logT - (1299.77342260698) * invT); - qf[104] *= k_f; - qr[104] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[28] + g_RT[31])); - // reaction 103: C2H3 + H2 => C2H4 + H - k_f = 5.723e-07 * exp((3.79) * logT - (1626.91457704663) * invT); - qf[105] *= k_f; - qr[105] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[28] - g_RT[31])); - // reaction 104: C2H5 + H => C2H6 - k_f = 583100 * exp((0.599) * logT - (-1465.87014748915) * invT); - qf[106] *= k_f; - qr[106] *= k_f * exp(-(g_RT[3] - g_RT[20] + g_RT[21])) * (refC); - // reaction 105: C2H5 + CH3O2 => C2H5O + CH3O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[107] *= k_f; - qr[107] *= k_f * exp(-(-g_RT[17] + g_RT[21] + g_RT[24] - g_RT[32])); - // reaction 106: C2H5 + HO2 => C2H5O + OH - k_f = 32000000; - qf[108] *= k_f; - qr[108] *= k_f * exp(-(-g_RT[4] + g_RT[7] + g_RT[21] - g_RT[32])); - // reaction 107: C2H5 + O2 => C2H4 + HO2 - k_f = 1.22e+24 * exp((-5.76) * logT - (5082.43800296109) * invT); - qf[109] *= k_f; - qr[109] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[21] - g_RT[31])); - // reaction 108: C2H6 + O => C2H5 + OH - k_f = 13 * exp((2.13) * logT - (2611.69952769315) * invT); - qf[110] *= k_f; - qr[110] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[20] - g_RT[21])); - // reaction 109: C2H6 + OH => C2H5 + H2O - k_f = 58 * exp((1.73) * logT - (583.675978500236) * invT); - qf[111] *= k_f; - qr[111] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[20] - g_RT[21])); - // reaction 110: C2H6 + H => C2H5 + H2 - k_f = 0.000554 * exp((3.5) * logT - (2600.15573737959) * invT); - qf[112] *= k_f; - qr[112] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[20] - g_RT[21])); - // reaction 111: HCCO + O => 2 CO + H - k_f = 80000000; - qf[113] *= k_f; - qr[113] *= k_f * exp(-(g_RT[1] - g_RT[3] - 2.000000 * g_RT[13] + g_RT[27])) * - (refCinv); - // reaction 112: HCCO + OH => 2 HCO - k_f = 10000000; - qf[114] *= k_f; - qr[114] *= k_f * exp(-(g_RT[4] - 2.000000 * g_RT[10] + g_RT[27])); - // reaction 113: HCCO + O2 => CO2 + HCO - k_f = 240000 * exp(-(-429.731936097256) * invT); - qf[115] *= k_f; - qr[115] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[12] + g_RT[27])); - // reaction 114: H + HCCO => CH2GSG + CO - k_f = 110000000; - qf[116] *= k_f; - qr[116] *= k_f * exp(-(g_RT[3] - g_RT[13] - g_RT[15] + g_RT[27])); - // reaction 115: CH2GSG + CO => H + HCCO - k_f = 2046000 * exp((0.89) * logT - (14004.555034512) * invT); - qf[117] *= k_f; - qr[117] *= k_f * exp(-(-g_RT[3] + g_RT[13] + g_RT[15] - g_RT[27])); - // reaction 116: CH2CO + O => HCCO + OH - k_f = 10000000 * exp(-(4025.73332643776) * invT); - qf[118] *= k_f; - qr[118] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[22] - g_RT[27])); - // reaction 117: CH2CO + H => H2 + HCCO - k_f = 200000000 * exp(-(4025.73332643776) * invT); - qf[119] *= k_f; - qr[119] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[22] - g_RT[27])); - // reaction 118: H2 + HCCO => CH2CO + H - k_f = 652200 * exp(-(422.757353109203) * invT); - qf[120] *= k_f; - qr[120] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[22] + g_RT[27])); - // reaction 119: CH2CO + H => CH3 + CO - k_f = 11000000 * exp(-(1710.98698540263) * invT); - qf[121] *= k_f; - qr[121] *= k_f * exp(-(g_RT[3] - g_RT[13] - g_RT[16] + g_RT[22])); - // reaction 120: CH2CO + O => CH2 + CO2 - k_f = 1750000 * exp(-(679.292177169791) * invT); - qf[122] *= k_f; - qr[122] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[12] + g_RT[22])); - // reaction 121: CH2CO + OH => H2O + HCCO - k_f = 10000000 * exp(-(1006.43333160944) * invT); - qf[123] *= k_f; - qr[123] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[22] - g_RT[27])); - // reaction 122: CH2CHO + O2 => CH2O + CO + OH - k_f = 20000000 * exp(-(2113.53515721311) * invT); - qf[124] *= k_f; - qr[124] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[13] - g_RT[14] + g_RT[29])) * - (refCinv); - // reaction 123: CH2CHO => CH2CO + H - k_f = 3.094e+15 * exp((-0.26) * logT - (25573.4860526958) * invT); - qf[125] *= k_f; - qr[125] *= k_f * exp(-(-g_RT[3] - g_RT[22] + g_RT[29])) * (refCinv); - // reaction 124: CH2CO + H => CH2CHO - k_f = 50000000 * exp(-(6189.53982856476) * invT); - qf[126] *= k_f; - qr[126] *= k_f * exp(-(g_RT[3] + g_RT[22] - g_RT[29])) * (refC); - // reaction 125: CH3CO (+M) => CH3 + CO (+M) - k_f = 3000000000000 * exp(-(8413.72729842167) * invT); - Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - redP = Corr / k_f * 1200000000 * exp(-(6300.31291320835) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 1e-07) + exp(-10000000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[10] *= Corr * k_f; - qr[10] *= Corr * k_f * exp(-(-g_RT[13] - g_RT[16] + g_RT[33])) * (refCinv); - // reaction 126: C2H5O + M => CH2O + CH3 + M - k_f = 1.35e+32 * exp((-6.96) * logT - (11976.531485319) * invT); - Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + - (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - qf[19] *= Corr * k_f; - qr[19] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[16] + g_RT[32])) * (refCinv); - // reaction 127: C2H5O2 => C2H5 + O2 - k_f = 4.93e+50 * exp((-11.5) * logT - (21260.9041302494) * invT); - qf[127] *= k_f; - qr[127] *= k_f * exp(-(-g_RT[6] - g_RT[21] + g_RT[34])) * (refCinv); - // reaction 128: C2H5 + O2 => C2H5O2 - k_f = 1.09e+42 * exp((-11.54) * logT - (5142.818970691) * invT); - qf[128] *= k_f; - qr[128] *= k_f * exp(-(g_RT[6] + g_RT[21] - g_RT[34])) * (refC); - // reaction 129: C2H5O2 => C2H4 + HO2 - k_f = 3.37e+55 * exp((-13.42) * logT - (22478.6532363302) * invT); - qf[129] *= k_f; - qr[129] *= k_f * exp(-(-g_RT[7] - g_RT[31] + g_RT[34])) * (refCinv); - // reaction 130: C3H2 + O2 => CO + H + HCCO - k_f = 50000000; - qf[130] *= k_f; - qr[130] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[13] - g_RT[27] + g_RT[35])) * - (refCinv); - // reaction 131: C3H2 + OH => C2H2 + HCO - k_f = 50000000; - qf[131] *= k_f; - qr[131] *= k_f * exp(-(g_RT[4] - g_RT[10] - g_RT[26] + g_RT[35])); - // reaction 132: C3H3 + O2 => CH2CO + HCO - k_f = 30100 * exp(-(1444.22176652623) * invT); - qf[132] *= k_f; - qr[132] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[22] + g_RT[36])); - // reaction 133: C3H3 + HO2 => C3H4XA + O2 - k_f = 117500 * exp((0.3) * logT - (19.1222333005793) * invT); - qf[133] *= k_f; - qr[133] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[36] - g_RT[37])); - // reaction 134: C3H3 + H => C3H2 + H2 - k_f = 50000000; - qf[134] *= k_f; - qr[134] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[35] + g_RT[36])); - // reaction 135: C3H3 + OH => C3H2 + H2O - k_f = 10000000; - qf[135] *= k_f; - qr[135] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[36])); - // reaction 136: C3H2 + H2O => C3H3 + OH - k_f = 1343000000 * exp(-(7890.42222331803) * invT); - qf[136] *= k_f; - qr[136] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[35] - g_RT[36])); - // reaction 137: C3H4XA + H => C3H3 + H2 - k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); - qf[137] *= k_f; - qr[137] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[36] + g_RT[37])); - // reaction 138: C3H4XA + OH => C3H3 + H2O - k_f = 10 * exp((2) * logT - (503.21666580472) * invT); - qf[138] *= k_f; - qr[138] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[36] + g_RT[37])); - // reaction 139: C3H4XA + O => C2H4 + CO - k_f = 7800000 * exp(-(805.096343620971) * invT); - qf[139] *= k_f; - qr[139] *= k_f * exp(-(g_RT[1] - g_RT[13] - g_RT[31] + g_RT[37])); - // reaction 140: C3H5XA + H => C3H4XA + H2 - k_f = 18100000; - qf[140] *= k_f; - qr[140] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[37] + g_RT[38])); - // reaction 141: C3H5XA + HO2 => C3H6 + O2 - k_f = 33320 * exp((0.34) * logT - (-279.753241020818) * invT); - qf[141] *= k_f; - qr[141] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[30] + g_RT[38])); - // reaction 142: C3H5XA + H => C3H6 - k_f = 4.887e+50 * exp((-12.25) * logT - (14130.3592009631) * invT); - qf[142] *= k_f; - qr[142] *= k_f * exp(-(g_RT[3] - g_RT[30] + g_RT[38])) * (refC); - // reaction 143: C3H5XA => C2H2 + CH3 - k_f = 2.397e+48 * exp((-9.9) * logT - (41304.059154418) * invT); - qf[143] *= k_f; - qr[143] *= k_f * exp(-(-g_RT[16] - g_RT[26] + g_RT[38])) * (refCinv); - // reaction 144: C3H5XA => C3H4XA + H - k_f = 6.663e+15 * exp((-0.43) * logT - (31813.3022583411) * invT); - qf[144] *= k_f; - qr[144] *= k_f * exp(-(-g_RT[3] - g_RT[37] + g_RT[38])) * (refCinv); - // reaction 145: C3H4XA + H => C3H5XA - k_f = 240000 * exp((0.69) * logT - (1513.13728890819) * invT); - qf[145] *= k_f; - qr[145] *= k_f * exp(-(g_RT[3] + g_RT[37] - g_RT[38])) * (refC); - // reaction 146: C3H5XA + CH2O => C3H6 + HCO - k_f = 630 * exp((1.9) * logT - (9153.51618315451) * invT); - qf[146] *= k_f; - qr[146] *= k_f * exp(-(-g_RT[10] + g_RT[14] - g_RT[30] + g_RT[38])); - // reaction 147: 2 C3H5XA => C3H4XA + C3H6 - k_f = 1000000; - qf[147] *= k_f; - qr[147] *= k_f * exp(-(-g_RT[30] - g_RT[37] + 2.000000 * g_RT[38])); - // reaction 148: C3H6 + H => C2H4 + CH3 - k_f = 4.83e+27 * exp((-5.81) * logT - (9309.50831738731) * invT); - qf[148] *= k_f; - qr[148] *= k_f * exp(-(g_RT[3] - g_RT[16] + g_RT[30] - g_RT[31])); - // reaction 149: C3H6 + H => C3H5XA + H2 - k_f = 0.173 * exp((2.5) * logT - (1254.0712850186) * invT); - qf[149] *= k_f; - qr[149] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[30] - g_RT[38])); - // reaction 150: C3H6 + O => C2H5 + HCO - k_f = 15.8 * exp((1.76) * logT - (-611.941658618487) * invT); - qf[150] *= k_f; - qr[150] *= k_f * exp(-(g_RT[1] - g_RT[10] - g_RT[21] + g_RT[30])); - // reaction 151: C3H6 + O => C3H5XA + OH - k_f = 524000 * exp((0.7) * logT - (2960.96711892823) * invT); - qf[151] *= k_f; - qr[151] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[30] - g_RT[38])); - // reaction 152: C3H6 + O => CH2CO + CH3 + H - k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); - qf[152] *= k_f; - qr[152] *= k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[16] - g_RT[22] + g_RT[30])) * - (refCinv); - // reaction 153: C3H6 + OH => C3H5XA + H2O - k_f = 3.12 * exp((2) * logT - (-149.978695076439) * invT); - qf[153] *= k_f; - qr[153] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[30] - g_RT[38])); - // reaction 154: NXC3H7 + O2 => C3H6 + HO2 - k_f = 300000 * exp(-(1509.64999741416) * invT); - qf[154] *= k_f; - qr[154] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[30] + g_RT[39])); - // reaction 155: NXC3H7 => C2H4 + CH3 - k_f = 228400000000000 * exp((-0.55) * logT - (14291.4036305206) * invT); - qf[155] *= k_f; - qr[155] *= k_f * exp(-(-g_RT[16] - g_RT[31] + g_RT[39])) * (refCinv); - // reaction 156: C2H4 + CH3 => NXC3H7 - k_f = 410000 * exp(-(3625.22821429044) * invT); - qf[156] *= k_f; - qr[156] *= k_f * exp(-(g_RT[16] + g_RT[31] - g_RT[39])) * (refC); - // reaction 157: NXC3H7 => C3H6 + H - k_f = 2.667e+15 * exp((-0.64) * logT - (18528.4527314297) * invT); - qf[157] *= k_f; - qr[157] *= k_f * exp(-(-g_RT[3] - g_RT[30] + g_RT[39])) * (refCinv); - // reaction 158: C3H6 + H => NXC3H7 - k_f = 10000000 * exp(-(1258.0416645118) * invT); - qf[158] *= k_f; - qr[158] *= k_f * exp(-(g_RT[3] + g_RT[30] - g_RT[39])) * (refC); - // reaction 159: NXC3H7O2 => NXC3H7 + O2 - k_f = 3.364e+19 * exp((-1.32) * logT - (17995.0480978434) * invT); - qf[159] *= k_f; - qr[159] *= k_f * exp(-(-g_RT[6] - g_RT[39] + g_RT[40])) * (refCinv); - // reaction 160: NXC3H7 + O2 => NXC3H7O2 - k_f = 4520000; - qf[160] *= k_f; - qr[160] *= k_f * exp(-(g_RT[6] + g_RT[39] - g_RT[40])) * (refC); - // reaction 161: C4H6 => 2 C2H3 - k_f = 4.027e+19 * exp((-1) * logT - (49390.7660703998) * invT); - qf[161] *= k_f; - qr[161] *= k_f * exp(-(-2.000000 * g_RT[28] + g_RT[41])) * (refCinv); - // reaction 162: 2 C2H3 => C4H6 - k_f = 12600000; - qf[162] *= k_f; - qr[162] *= k_f * exp(-(2.000000 * g_RT[28] - g_RT[41])) * (refC); - // reaction 163: C4H6 + OH => C3H5XA + CH2O - k_f = 1000000; - qf[163] *= k_f; - qr[163] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[38] + g_RT[41])); - // reaction 164: C4H6 + OH => C2H5 + CH2CO - k_f = 1000000; - qf[164] *= k_f; - qr[164] *= k_f * exp(-(g_RT[4] - g_RT[21] - g_RT[22] + g_RT[41])); - // reaction 165: C4H6 + O => C2H4 + CH2CO - k_f = 1000000; - qf[165] *= k_f; - qr[165] *= k_f * exp(-(g_RT[1] - g_RT[22] - g_RT[31] + g_RT[41])); - // reaction 166: C4H6 + H => C2H3 + C2H4 - k_f = 10000000 * exp(-(2365.14349011547) * invT); - qf[166] *= k_f; - qr[166] *= k_f * exp(-(g_RT[3] - g_RT[28] - g_RT[31] + g_RT[41])); - // reaction 167: C4H6 + O => C3H4XA + CH2O - k_f = 1000000; - qf[167] *= k_f; - qr[167] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[37] + g_RT[41])); - // reaction 168: C4H7 + H => C4H8X1 - k_f = 50000000; - qf[168] *= k_f; - qr[168] *= k_f * exp(-(g_RT[3] + g_RT[42] - g_RT[43])) * (refC); - // reaction 169: C3H5XA + C4H7 => C3H6 + C4H6 - k_f = 6310000; - qf[169] *= k_f; - qr[169] *= k_f * exp(-(-g_RT[30] + g_RT[38] - g_RT[41] + g_RT[42])); - // reaction 170: C2H5 + C4H7 => C2H6 + C4H6 - k_f = 3980000; - qf[170] *= k_f; - qr[170] *= k_f * exp(-(-g_RT[20] + g_RT[21] - g_RT[41] + g_RT[42])); - // reaction 171: C4H7 => C4H6 + H - k_f = 120000000000000 * exp(-(24808.5564633394) * invT); - qf[171] *= k_f; - qr[171] *= k_f * exp(-(-g_RT[3] - g_RT[41] + g_RT[42])) * (refCinv); - // reaction 172: C4H6 + H => C4H7 - k_f = 40000000 * exp(-(654.156504712845) * invT); - qf[172] *= k_f; - qr[172] *= k_f * exp(-(g_RT[3] + g_RT[41] - g_RT[42])) * (refC); - // reaction 173: C4H7 + CH3 => C4H6 + CH4 - k_f = 8000000; - qf[173] *= k_f; - qr[173] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[41] + g_RT[42])); - // reaction 174: C4H7 + HO2 => C4H8X1 + O2 - k_f = 300000; - qf[174] *= k_f; - qr[174] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[42] - g_RT[43])); - // reaction 175: C4H7 + O2 => C4H6 + HO2 - k_f = 1000; - qf[175] *= k_f; - qr[175] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[41] + g_RT[42])); - // reaction 176: C4H7 => C2H3 + C2H4 - k_f = 100000000000 * exp(-(18619.0166347746) * invT); - qf[176] *= k_f; - qr[176] *= k_f * exp(-(-g_RT[28] - g_RT[31] + g_RT[42])) * (refCinv); - // reaction 177: C4H7 + H => C4H6 + H2 - k_f = 31600000; - qf[177] *= k_f; - qr[177] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[41] + g_RT[42])); - // reaction 178: C4H8X1 + H => C4H7 + H2 - k_f = 50000000 * exp(-(1962.59531830499) * invT); - qf[178] *= k_f; - qr[178] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[42] + g_RT[43])); - // reaction 179: C4H8X1 + OH => CH2O + NXC3H7 - k_f = 1000000; - qf[179] *= k_f; - qr[179] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[39] + g_RT[43])); - // reaction 180: C4H8X1 + OH => C2H6 + CH3CO - k_f = 500000; - qf[180] *= k_f; - qr[180] *= k_f * exp(-(g_RT[4] - g_RT[20] - g_RT[33] + g_RT[43])); - // reaction 181: C4H8X1 + O => C2H5 + CH3CO - k_f = 13000000 * exp(-(427.683844267431) * invT); - qf[181] *= k_f; - qr[181] *= k_f * exp(-(g_RT[1] - g_RT[21] - g_RT[33] + g_RT[43])); - // reaction 182: C4H8X1 + O => C3H6 + CH2O - k_f = 0.723 * exp((2.34) * logT - (-528.352338261665) * invT); - qf[182] *= k_f; - qr[182] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[30] + g_RT[43])); - // reaction 183: C4H8X1 + OH => C4H7 + H2O - k_f = 22500000 * exp(-(1115.64141242238) * invT); - qf[183] *= k_f; - qr[183] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[42] + g_RT[43])); - // reaction 184: C4H8X1 => C3H5XA + CH3 - k_f = 5e+15 * exp(-(35728.3832721351) * invT); - qf[184] *= k_f; - qr[184] *= k_f * exp(-(-g_RT[16] - g_RT[38] + g_RT[43])) * (refCinv); - // reaction 185: C3H5XA + CH3 => C4H8X1 - k_f = 5000000; - qf[185] *= k_f; - qr[185] *= k_f * exp(-(g_RT[16] + g_RT[38] - g_RT[43])) * (refC); - // reaction 186: PXC4H9 => C4H8X1 + H - k_f = 1.159e+17 * exp((-1.17) * logT - (19202.6926132749) * invT); - qf[186] *= k_f; - qr[186] *= k_f * exp(-(-g_RT[3] - g_RT[43] + g_RT[44])) * (refCinv); - // reaction 187: C4H8X1 + H => PXC4H9 - k_f = 10000000 * exp(-(1459.37865250027) * invT); - qf[187] *= k_f; - qr[187] *= k_f * exp(-(g_RT[3] + g_RT[43] - g_RT[44])) * (refC); - // reaction 188: PXC4H9 => C2H4 + C2H5 - k_f = 7.497e+17 * exp((-1.41) * logT - (14885.1841996702) * invT); - qf[188] *= k_f; - qr[188] *= k_f * exp(-(-g_RT[21] - g_RT[31] + g_RT[44])) * (refCinv); - // reaction 189: PXC4H9O2 => O2 + PXC4H9 - k_f = 6.155e+19 * exp((-1.38) * logT - (17869.2439313922) * invT); - qf[189] *= k_f; - qr[189] *= k_f * exp(-(-g_RT[6] - g_RT[44] + g_RT[45])) * (refCinv); - // reaction 190: O2 + PXC4H9 => PXC4H9O2 - k_f = 4520000; - qf[190] *= k_f; - qr[190] *= k_f * exp(-(g_RT[6] + g_RT[44] - g_RT[45])) * (refC); - // reaction 191: C5H9 => C4H6 + CH3 - k_f = 1.339e+15 * exp((-0.52) * logT - (19283.2777301368) * invT); - qf[191] *= k_f; - qr[191] *= k_f * exp(-(-g_RT[16] - g_RT[41] + g_RT[46])) * (refCinv); - // reaction 192: C5H9 => C2H4 + C3H5XA - k_f = 25000000000000 * exp(-(22644.7499612124) * invT); - qf[192] *= k_f; - qr[192] *= k_f * exp(-(-g_RT[31] - g_RT[38] + g_RT[46])) * (refCinv); - // reaction 193: C5H10X1 + OH => C5H9 + H2O - k_f = 5.12 * exp((2) * logT - (-149.978695076439) * invT); - qf[193] *= k_f; - qr[193] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[46] + g_RT[47])); - // reaction 194: C5H10X1 + H => C5H9 + H2 - k_f = 28000000 * exp(-(2012.86666321888) * invT); - qf[194] *= k_f; - qr[194] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[46] + g_RT[47])); - // reaction 195: C5H10X1 => C2H5 + C3H5XA - k_f = 9.173e+20 * exp((-1.63) * logT - (37232.9809742246) * invT); - qf[195] *= k_f; - qr[195] *= k_f * exp(-(-g_RT[21] - g_RT[38] + g_RT[47])) * (refCinv); - // reaction 196: C2H5 + C3H5XA => C5H10X1 - k_f = 4000000 * exp(-(-299.957390152877) * invT); - qf[196] *= k_f; - qr[196] *= k_f * exp(-(g_RT[21] + g_RT[38] - g_RT[47])) * (refC); - // reaction 197: C5H10X1 + O => C5H9 + OH - k_f = 0.254 * exp((2.56) * logT - (-568.644896692649) * invT); - qf[197] *= k_f; - qr[197] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[46] + g_RT[47])); - // reaction 198: C5H11X1 => C2H5 + C3H6 - k_f = 5.948e+17 * exp((-1.268) * logT - (16296.3295347531) * invT); - qf[198] *= k_f; - qr[198] *= k_f * exp(-(-g_RT[21] - g_RT[30] + g_RT[48])) * (refCinv); - // reaction 199: C5H11X1 => C2H4 + NXC3H7 - k_f = 7.305e+18 * exp((-1.767) * logT - (15055.9709038777) * invT); - qf[199] *= k_f; - qr[199] *= k_f * exp(-(-g_RT[31] - g_RT[39] + g_RT[48])) * (refCinv); - // reaction 200: C5H11X1 <=> C5H10X1 + H - k_f = 1.325e+15 * exp((-0.554) * logT - (18879.0437824959) * invT); - qf[200] *= k_f; - qr[200] *= k_f * exp(-(-g_RT[3] - g_RT[47] + g_RT[48])) * (refCinv); - // reaction 201: C6H12X1 => C3H5XA + NXC3H7 - k_f = 1e+16 * exp(-(35728.3832721351) * invT); - qf[201] *= k_f; - qr[201] *= k_f * exp(-(-g_RT[38] - g_RT[39] + g_RT[49])) * (refCinv); - // reaction 202: C6H12X1 + OH => C5H11X1 + CH2O - k_f = 100000 * exp(-(-2012.86666321888) * invT); - qf[202] *= k_f; - qr[202] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[48] + g_RT[49])); - // reaction 203: C7H15X2 => C6H12X1 + CH3 - k_f = 261700000000000 * exp((-0.654) * logT - (14968.4112040277) * invT); - qf[203] *= k_f; - qr[203] *= k_f * exp(-(-g_RT[16] - g_RT[49] + g_RT[50])) * (refCinv); - // reaction 204: C7H15X2 => C3H6 + PXC4H9 - k_f = 5.313e+17 * exp((-1.411) * logT - (15817.5289415732) * invT); - qf[204] *= k_f; - qr[204] *= k_f * exp(-(-g_RT[30] - g_RT[44] + g_RT[50])) * (refCinv); - // reaction 205: C7H15X2 => C4H8X1 + NXC3H7 - k_f = 2.454e+18 * exp((-1.654) * logT - (15919.5208953985) * invT); - qf[205] *= k_f; - qr[205] *= k_f * exp(-(-g_RT[39] - g_RT[43] + g_RT[50])) * (refCinv); - // reaction 206: C7H15X2 => C2H4 + C5H11X1 - k_f = 3.734e+15 * exp((-0.927) * logT - (14914.2902516204) * invT); - qf[206] *= k_f; - qr[206] *= k_f * exp(-(-g_RT[31] - g_RT[48] + g_RT[50])) * (refCinv); - // reaction 207: C7H15X2 => C2H5 + C5H10X1 - k_f = 1.368e+17 * exp((-1.394) * logT - (15025.5413920965) * invT); - qf[207] *= k_f; - qr[207] *= k_f * exp(-(-g_RT[21] - g_RT[47] + g_RT[50])) * (refCinv); - // reaction 208: C7H15X2 + HO2 => NXC7H16 + O2 - k_f = 191.7 * exp((0.871) * logT - (-799.565992463777) * invT); - qf[208] *= k_f; - qr[208] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[50] - g_RT[51])); - // reaction 209: CH3O2 + NXC7H16 => C7H15X2 + CH3O2H - k_f = 5646000 * exp((0.201) * logT - (8881.94021295302) * invT); - qf[209] *= k_f; - qr[209] *= k_f * exp(-(g_RT[24] - g_RT[25] - g_RT[50] + g_RT[51])); - // reaction 210: H + NXC7H16 => C7H15X2 + H2 - k_f = 1.749 * exp((2.6) * logT - (2194.95561374032) * invT); - qf[210] *= k_f; - qr[210] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[50] + g_RT[51])); - // reaction 211: NXC7H16 => NXC3H7 + PXC4H9 - k_f = 1.415e+78 * exp((-17.71) * logT - (60738.276723463) * invT); - qf[211] *= k_f; - qr[211] *= k_f * exp(-(-g_RT[39] - g_RT[44] + g_RT[51])) * (refCinv); - // reaction 212: HO2 + NXC7H16 => C7H15X2 + H2O2 - k_f = 7741000 * exp((0.203) * logT - (8875.20717396455) * invT); - qf[212] *= k_f; - qr[212] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[50] + g_RT[51])); - // reaction 213: NXC7H16 => C2H5 + C5H11X1 - k_f = 8.1e+77 * exp((-17.62) * logT - (60587.3368845548) * invT); - qf[213] *= k_f; - qr[213] *= k_f * exp(-(-g_RT[21] - g_RT[48] + g_RT[51])) * (refCinv); - // reaction 214: CH3O + NXC7H16 => C7H15X2 + CH3OH - k_f = 268900 * exp((0.136) * logT - (2551.08204813032) * invT); - qf[214] *= k_f; - qr[214] *= k_f * exp(-(g_RT[17] - g_RT[19] - g_RT[50] + g_RT[51])); - // reaction 215: NXC7H16 + O => C7H15X2 + OH - k_f = 0.1766 * exp((2.802) * logT - (1139.93671304743) * invT); - qf[215] *= k_f; - qr[215] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[50] + g_RT[51])); - // reaction 216: NXC7H16 + OH => C7H15X2 + H2O - k_f = 751.8 * exp((1.494) * logT - (131.098005775446) * invT); - qf[216] *= k_f; - qr[216] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[50] + g_RT[51])); - // reaction 217: CH3 + NXC7H16 => C7H15X2 + CH4 - k_f = 0.01442 * exp((2.573) * logT - (3489.08294535697) * invT); - qf[217] *= k_f; - qr[217] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[50] + g_RT[51])); + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: N2 + result += + y[0] * + (+2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * + 0.0356964374955379; + // species 1: O + result += + y[1] * + (+1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * + 0.0625039064941559; + // species 2: H2 + result += + y[2] * + (+2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * + 0.4960317460317460; + // species 5: H2O + result += + y[5] * + (+2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * + 0.0555092978073827; + // species 6: O2 + result += + y[6] * + (+2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * + 0.0312519532470779; + // species 8: H2O2 + result += + y[8] * + (+2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * + 0.0293996589639560; + // species 9: CH + result += + y[9] * + (+2.20020200e+00 + 1.03643800e-03 * T - 1.71147700e-06 * T2 + + 1.43347250e-09 * T3 - 3.91106600e-13 * T4 + 7.04525900e+04 * invT) * + 0.0768108149627468; + // species 10: HCO + result += + y[10] * + (+1.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + + 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + 4.15992200e+03 * invT) * + 0.0344613688055690; + // species 11: CH2 + result += + y[11] * + (+2.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + + 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + 4.53679100e+04 * invT) * + 0.0712910814857061; + // species 12: CO2 + result += + y[12] * + (+1.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + + 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * + 0.0227226249176305; + // species 13: CO + result += + y[13] * + (+2.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * + 0.0357015351660121; + // species 14: CH2O + result += + y[14] * + (+6.52731000e-01 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + + 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - 1.48654000e+04 * invT) * + 0.0333044694598015; + // species 15: CH2GSG + result += + y[15] * + (+2.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + + 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + 4.98936800e+04 * invT) * + 0.0712910814857061; + // species 16: CH3 + result += + y[16] * + (+1.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + + 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + 1.64237800e+04 * invT) * + 0.0665114732291320; + // species 17: CH3O + result += + y[17] * + (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + 9.78601100e+02 * invT) * + 0.0322227234645872; + // species 18: CH4 + result += + y[18] * + (-2.21258500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + + 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * + 0.0623324814560868; + // species 19: CH3OH + result += + y[19] * + (+1.66011500e+00 + 3.67075400e-03 * T + 2.39001700e-06 * T2 - + 2.19829850e-09 * T3 + 4.78114000e-13 * T4 - 2.53534800e+04 * invT) * + 0.0312090381374446; + // species 21: C2H5 + result += + y[21] * + (+1.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + + 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + 1.28704000e+04 * invT) * + 0.0344091941366733; + // species 22: CH2CO + result += + y[22] * + (+1.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * + 0.0237885672145967; + // species 26: C2H2 + result += + y[26] * + (+1.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + + 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + 2.61244400e+04 * invT) * + 0.0384054074813734; + // species 27: HCCO + result += + y[27] * + (+4.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * + 0.0243730044602598; + // species 28: C2H3 + result += + y[28] * + (+1.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - + 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + 3.33522500e+04 * invT) * + 0.0369740442209569; + // species 29: CH2CHO + result += + y[29] * + (+2.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - + 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147700e+03 * invT) * + 0.0232315019165989; + // species 31: C2H4 + result += + y[31] * + (-1.86148800e+00 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + + 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + 5.57304600e+03 * invT) * + 0.0356455407428531; + // species 33: CH3CO + result += + y[33] * + (+2.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - + 2.25236550e-09 * T3 + 6.38743600e-13 * T4 - 4.10850800e+03 * invT) * + 0.0232315019165989; + // species 35: C3H2 + result += + y[35] * + (+2.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + + 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + 6.35042100e+04 * invT) * + 0.0262818996557071; + // species 36: C3H3 + result += + y[36] * + (+3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * + 0.0256036049875823; + // species 39: NXC3H7 + result += + y[39] * + (+9.22537000e-01 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - + 4.45816500e-09 * T3 + 1.71659920e-12 * T4 + 9.71328100e+03 * invT) * + 0.0232077792476038; + } else { + // species 0: N2 + result += + y[0] * + (+1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; + // species 1: O + result += + y[1] * + (+1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * + 0.0625039064941559; + // species 2: H2 + result += + y[2] * + (+1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * + 0.4960317460317460; + // species 5: H2O + result += + y[5] * + (+1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * + 0.0555092978073827; + // species 6: O2 + result += + y[6] * + (+2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * + 0.0312519532470779; + // species 8: H2O2 + result += + y[8] * + (+3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * + 0.0293996589639560; + // species 9: CH + result += + y[9] * + (+1.19622300e+00 + 1.17019050e-03 * T - 2.35273367e-07 * T2 + + 2.25189550e-11 * T3 - 7.71008000e-16 * T4 + 7.08672300e+04 * invT) * + 0.0768108149627468; + // species 10: HCO + result += + y[10] * + (+2.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + + 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + 3.91632400e+03 * invT) * + 0.0344613688055690; + // species 11: CH2 + result += + y[11] * + (+2.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - + 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + 4.53413400e+04 * invT) * + 0.0712910814857061; + // species 12: CO2 + result += + y[12] * + (+3.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + + 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * + 0.0227226249176305; + // species 13: CO + result += + y[13] * + (+2.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * + 0.0357015351660121; + // species 14: CH2O + result += + y[14] * + (+1.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + + 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - 1.53203700e+04 * invT) * + 0.0333044694598015; + // species 15: CH2GSG + result += + y[15] * + (+2.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - + 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + 4.98497500e+04 * invT) * + 0.0712910814857061; + // species 16: CH3 + result += + y[16] * + (+1.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + + 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + 1.64378100e+04 * invT) * + 0.0665114732291320; + // species 17: CH3O + result += + y[17] * + (+2.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832500e+02 * invT) * + 0.0322227234645872; + // species 18: CH4 + result += + y[18] * + (+6.83479000e-01 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + + 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * + 0.0623324814560868; + // species 19: CH3OH + result += + y[19] * + (+3.02906100e+00 + 4.68829650e-03 * T - 1.01675133e-06 * T2 + + 1.08969825e-10 * T3 - 4.44944600e-15 * T4 - 2.61579100e+04 * invT) * + 0.0312090381374446; + // species 21: C2H5 + result += + y[21] * + (+6.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - + 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + 1.06745500e+04 * invT) * + 0.0344091941366733; + // species 22: CH2CO + result += + y[22] * + (+5.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * + 0.0237885672145967; + // species 26: C2H2 + result += + y[26] * + (+3.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + + 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + 2.56676600e+04 * invT) * + 0.0384054074813734; + // species 27: HCCO + result += + y[27] * + (+5.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * + 0.0243730044602598; + // species 28: C2H3 + result += + y[28] * + (+4.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - + 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + 3.18543500e+04 * invT) * + 0.0369740442209569; + // species 29: CH2CHO + result += + y[29] * + (+4.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + + 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * + 0.0232315019165989; + // species 31: C2H4 + result += + y[31] * + (+2.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + + 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + 4.42828900e+03 * invT) * + 0.0356455407428531; + // species 33: CH3CO + result += + y[33] * + (+4.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + + 1.05959400e-10 * T3 - 4.53680800e-15 * T4 - 5.18786300e+03 * invT) * + 0.0232315019165989; + // species 35: C3H2 + result += + y[35] * + (+6.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - + 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + 6.25972200e+04 * invT) * + 0.0262818996557071; + // species 36: C3H3 + result += + y[36] * + (+7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * + 0.0256036049875823; + // species 39: NXC3H7 + result += + y[39] * + (+6.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + + 1.86097300e-10 * T3 - 7.64995600e-15 * T4 + 7.57940200e+03 * invT) * + 0.0232077792476038; + } + + // species with no change at a midpoint T + // species 3: H + result += + y[3] * + (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * + 0.9920634920634921; + + // species with midpoint at T=1357 kelvin + if (T < 1357) { + // species 4: OH + result += + y[4] * + (+2.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + + 6.06112872e-11 * T3 - 1.48730206e-14 * T4 + 3.74321252e+03 * invT) * + 0.0587993179279120; + } else { + // species 4: OH + result += + y[4] * + (+1.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + + 1.06407700e-11 * T3 - 3.64096032e-16 * T4 + 4.12085374e+03 * invT) * + 0.0587993179279120; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 7: HO2 + result += + y[7] * + (+2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + 8.09181013e+02 * invT) * + 0.0302975216627280; + // species 25: CH3O2H + result += + y[25] * + (+2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - 1.77197926e+04 * invT) * + 0.0208155533814866; + } else { + // species 7: HO2 + result += + y[7] * + (+3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + 3.98127689e+02 * invT) * + 0.0302975216627280; + // species 25: CH3O2H + result += + y[25] * + (+7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - 1.96678771e+04 * invT) * + 0.0208155533814866; + } + + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 20: C2H6 + result += + y[20] * + (-1.02528543e+00 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + + 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - 1.12345534e+04 * invT) * + 0.0332557366145660; + // species 40: NXC3H7O2 + result += + y[40] * + (+1.10731492e+00 + 1.98082493e-02 * T - 8.31638663e-06 * T2 + + 2.14862575e-09 * T3 - 2.62480660e-13 * T4 - 7.93745567e+03 * invT) * + 0.0133178845872122; + } else { + // species 20: C2H6 + result += + y[20] * + (+5.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + + 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - 1.37500014e+04 * invT) * + 0.0332557366145660; + // species 40: NXC3H7O2 + result += + y[40] * + (+1.16327059e+01 + 8.49553630e-03 * T - 1.96288958e-06 * T2 + + 2.30548849e-10 * T3 - 1.07646135e-14 * T4 - 1.19194652e+04 * invT) * + 0.0133178845872122; + } + + // species with midpoint at T=1376 kelvin + if (T < 1376) { + // species 23: HOCHO + result += + y[23] * + (+4.35481850e-01 + 8.16815080e-03 * T - 3.54191403e-06 * T2 + + 8.30332443e-10 * T3 - 8.04352206e-14 * T4 - 4.64616504e+04 * invT) * + 0.0217273221075502; + } else { + // species 23: HOCHO + result += + y[23] * + (+5.68733013e+00 + 2.57144684e-03 * T - 6.07461710e-07 * T2 + + 7.24297908e-11 * T3 - 3.41784398e-15 * T4 - 4.83995400e+04 * invT) * + 0.0217273221075502; + } + + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 24: CH3O2 + result += + y[24] * + (+3.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + + 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - 6.84394259e+02 * invT) * + 0.0212616673399528; + // species 45: PXC4H9O2 + result += + y[45] * + (+9.43636500e-01 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + + 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - 1.08358103e+04 * invT) * + 0.0112215813452432; + } else { + // species 24: CH3O2 + result += + y[24] * + (+4.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + + 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - 1.53574838e+03 * invT) * + 0.0212616673399528; + // species 45: PXC4H9O2 + result += + y[45] * + (+1.47845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + + 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - 1.60146054e+04 * invT) * + 0.0112215813452432; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 30: C3H6 + result += + y[30] * + (-6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.06688164e+03 * invT) * + 0.0237636938285687; + } else { + // species 30: C3H6 + result += + y[30] * + (+7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.87821271e+03 * invT) * + 0.0237636938285687; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 32: C2H5O + result += + y[32] * + (-5.05579292e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + + 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - 3.35252925e+03 * invT) * + 0.0221921395441735; + } else { + // species 32: C2H5O + result += + y[32] * + (+6.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + + 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - 6.07274953e+03 * invT) * + 0.0221921395441735; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 34: C2H5O2 + result += + y[34] * + (+1.26846188e+00 + 1.38471289e-02 * T - 5.69347020e-06 * T2 + + 1.46987970e-09 * T3 - 1.84179814e-13 * T4 - 5.03880758e+03 * invT) * + 0.0163773337700622; + // species 50: C7H15X2 + result += + y[50] * + (-1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * + 0.0100809500287307; + } else { + // species 34: C2H5O2 + result += + y[34] * + (+8.48696023e+00 + 6.22362725e-03 * T - 1.44053859e-06 * T2 + + 1.69395758e-10 * T3 - 7.91569136e-15 * T4 - 7.82481795e+03 * invT) * + 0.0163773337700622; + // species 50: C7H15X2 + result += + y[50] * + (+2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT) * + 0.0100809500287307; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 37: C3H4XA + result += + y[37] * + (+1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * + 0.0249594409085237; + } else { + // species 37: C3H4XA + result += + y[37] * + (+8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * + 0.0249594409085237; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 38: C3H5XA + result += + y[38] * + (-1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.93834226e+04 * invT) * + 0.0243468945535997; + // species 48: C5H11X1 + result += + y[48] * + (-1.90525591e+00 + 3.05316426e-02 * T - 1.36497275e-05 * T2 + + 3.65233675e-09 * T3 - 4.37719230e-13 * T4 + 4.83995303e+03 * invT) * + 0.0140561966743039; + } else { + // species 38: C3H5XA + result += + y[38] * + (+7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.63576092e+04 * invT) * + 0.0243468945535997; + // species 48: C5H11X1 + result += + y[48] * + (+1.43234740e+01 + 1.19520600e-02 * T - 2.71590540e-06 * T2 + + 3.15440590e-10 * T3 - 1.46135467e-14 * T4 - 9.23241637e+02 * invT) * + 0.0140561966743039; + } + + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 41: C4H6 + result += + y[41] * + (-2.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + + 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + 1.17551314e+04 * invT) * + 0.0184870221104784; + } else { + // species 41: C4H6 + result += + y[41] * + (+1.01633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + + 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + 7.79039770e+03 * invT) * + 0.0184870221104784; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 42: C4H7 + result += + y[42] * + (-1.35050835e+00 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + + 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + 1.49933591e+04 * invT) * + 0.0181488203266788; + // species 43: C4H8X1 + result += + y[43] * + (-1.83137209e+00 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + + 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * + 0.0178227703714265; + // species 46: C5H9 + result += + y[46] * + (-2.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + + 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + 1.25589824e+04 * invT) * + 0.0144661275623128; + // species 47: C5H10X1 + result += + y[47] * + (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * + 0.0142582162971412; + // species 49: C6H12X1 + result += + y[49] * + (-2.35275205e+00 + 3.49327713e-02 * T - 1.53136007e-05 * T2 + + 3.92418358e-09 * T3 - 4.42592350e-13 * T4 - 7.34368617e+03 * invT) * + 0.0118818469142844; + } else { + // species 42: C4H7 + result += + y[42] * + (+1.02103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + + 2.11485263e-10 * T3 - 9.79545478e-15 * T4 + 1.09041937e+04 * invT) * + 0.0181488203266788; + // species 43: C4H8X1 + result += + y[43] * + (+1.03508668e+01 + 9.03089385e-03 * T - 2.05364343e-06 * T2 + + 2.38663240e-10 * T3 - 1.10617928e-14 * T4 - 5.97871038e+03 * invT) * + 0.0178227703714265; + // species 46: C5H9 + result += + y[46] * + (+1.31860454e+01 + 1.03564449e-02 * T - 2.35653539e-06 * T2 + + 2.74017833e-10 * T3 - 1.27064442e-14 * T4 + 7.00496135e+03 * invT) * + 0.0144661275623128; + // species 47: C5H10X1 + result += + y[47] * + (+1.35851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + + 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * + 0.0142582162971412; + // species 49: C6H12X1 + result += + y[49] * + (+1.68337529e+01 + 1.33688829e-02 * T - 3.03345591e-06 * T2 + + 3.52049420e-10 * T3 - 1.63024849e-14 * T4 - 1.42062860e+04 * invT) * + 0.0118818469142844; + } + + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 44: PXC4H9 + result += + y[44] * + (-1.43777972e+00 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + + 2.74466180e-09 * T3 - 3.24021328e-13 * T4 + 7.68945248e+03 * invT) * + 0.0175082288675678; + } else { + // species 44: PXC4H9 + result += + y[44] * + (+1.11510082e+01 + 9.71553585e-03 * T - 2.20525983e-06 * T2 + + 2.55937840e-10 * T3 - 1.18505941e-14 * T4 + 3.17231942e+03 * invT) * + 0.0175082288675678; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 51: NXC7H16 + result += + y[51] * + (-2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * + 0.0099795419390250; + } else { + // species 51: NXC7H16 + result += + y[51] * + (+2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - 3.42760081e+04 * invT) * + 0.0099795419390250; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[52]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 52; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[52]; // temporary storage + amrex::Real x[52]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 52; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (28.014000 * YOW); + x[1] = y[1] / (15.999000 * YOW); + x[2] = y[2] / (2.016000 * YOW); + x[3] = y[3] / (1.008000 * YOW); + x[4] = y[4] / (17.007000 * YOW); + x[5] = y[5] / (18.015000 * YOW); + x[6] = y[6] / (31.998000 * YOW); + x[7] = y[7] / (33.006000 * YOW); + x[8] = y[8] / (34.014000 * YOW); + x[9] = y[9] / (13.019000 * YOW); + x[10] = y[10] / (29.018000 * YOW); + x[11] = y[11] / (14.027000 * YOW); + x[12] = y[12] / (44.009000 * YOW); + x[13] = y[13] / (28.010000 * YOW); + x[14] = y[14] / (30.026000 * YOW); + x[15] = y[15] / (14.027000 * YOW); + x[16] = y[16] / (15.035000 * YOW); + x[17] = y[17] / (31.034000 * YOW); + x[18] = y[18] / (16.043000 * YOW); + x[19] = y[19] / (32.042000 * YOW); + x[20] = y[20] / (30.070000 * YOW); + x[21] = y[21] / (29.062000 * YOW); + x[22] = y[22] / (42.037000 * YOW); + x[23] = y[23] / (46.025000 * YOW); + x[24] = y[24] / (47.033000 * YOW); + x[25] = y[25] / (48.041000 * YOW); + x[26] = y[26] / (26.038000 * YOW); + x[27] = y[27] / (41.029000 * YOW); + x[28] = y[28] / (27.046000 * YOW); + x[29] = y[29] / (43.045000 * YOW); + x[30] = y[30] / (42.081000 * YOW); + x[31] = y[31] / (28.054000 * YOW); + x[32] = y[32] / (45.061000 * YOW); + x[33] = y[33] / (43.045000 * YOW); + x[34] = y[34] / (61.060000 * YOW); + x[35] = y[35] / (38.049000 * YOW); + x[36] = y[36] / (39.057000 * YOW); + x[37] = y[37] / (40.065000 * YOW); + x[38] = y[38] / (41.073000 * YOW); + x[39] = y[39] / (43.089000 * YOW); + x[40] = y[40] / (75.087000 * YOW); + x[41] = y[41] / (54.092000 * YOW); + x[42] = y[42] / (55.100000 * YOW); + x[43] = y[43] / (56.108000 * YOW); + x[44] = y[44] / (57.116000 * YOW); + x[45] = y[45] / (89.114000 * YOW); + x[46] = y[46] / (69.127000 * YOW); + x[47] = y[47] / (70.135000 * YOW); + x[48] = y[48] / (71.143000 * YOW); + x[49] = y[49] / (84.162000 * YOW); + x[50] = y[50] / (99.197000 * YOW); + x[51] = y[51] / (100.205000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 52; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); + if (h < hmin) { + // Linear Extrapolation below tmin + CKCPBS(tmin, y, cp); + t = tmin - (hmin - h) / cp; + ierr = 1; + return; + } + if (h > hmax) { + // Linear Extrapolation above tmax + CKCPBS(tmax, y, cp); + t = tmax - (hmax - h) / cp; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + } + for (int i = 0; i < maxiter; ++i) { + CKHBMS(t1, y, h1); + CKCPBS(t1, y, cp); + dt = (h - h1) / cp; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// Compute P = rhoRT/W(x) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPX( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& P) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 28.014000; // N2 + XW += x[1] * 15.999000; // O + XW += x[2] * 2.016000; // H2 + XW += x[3] * 1.008000; // H + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 31.998000; // O2 + XW += x[7] * 33.006000; // HO2 + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 13.019000; // CH + XW += x[10] * 29.018000; // HCO + XW += x[11] * 14.027000; // CH2 + XW += x[12] * 44.009000; // CO2 + XW += x[13] * 28.010000; // CO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 14.027000; // CH2GSG + XW += x[16] * 15.035000; // CH3 + XW += x[17] * 31.034000; // CH3O + XW += x[18] * 16.043000; // CH4 + XW += x[19] * 32.042000; // CH3OH + XW += x[20] * 30.070000; // C2H6 + XW += x[21] * 29.062000; // C2H5 + XW += x[22] * 42.037000; // CH2CO + XW += x[23] * 46.025000; // HOCHO + XW += x[24] * 47.033000; // CH3O2 + XW += x[25] * 48.041000; // CH3O2H + XW += x[26] * 26.038000; // C2H2 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 27.046000; // C2H3 + XW += x[29] * 43.045000; // CH2CHO + XW += x[30] * 42.081000; // C3H6 + XW += x[31] * 28.054000; // C2H4 + XW += x[32] * 45.061000; // C2H5O + XW += x[33] * 43.045000; // CH3CO + XW += x[34] * 61.060000; // C2H5O2 + XW += x[35] * 38.049000; // C3H2 + XW += x[36] * 39.057000; // C3H3 + XW += x[37] * 40.065000; // C3H4XA + XW += x[38] * 41.073000; // C3H5XA + XW += x[39] * 43.089000; // NXC3H7 + XW += x[40] * 75.087000; // NXC3H7O2 + XW += x[41] * 54.092000; // C4H6 + XW += x[42] * 55.100000; // C4H7 + XW += x[43] * 56.108000; // C4H8X1 + XW += x[44] * 57.116000; // PXC4H9 + XW += x[45] * 89.114000; // PXC4H9O2 + XW += x[46] * 69.127000; // C5H9 + XW += x[47] * 70.135000; // C5H10X1 + XW += x[48] * 71.143000; // C5H11X1 + XW += x[49] * 84.162000; // C6H12X1 + XW += x[50] * 99.197000; // C7H15X2 + XW += x[51] * 100.205000; // NXC7H16 + P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(y) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPY( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& P) +{ + amrex::Real YOW = 0; // for computing mean MW + + for (int i = 0; i < 52; i++) { + YOW += y[i] * imw(i); + } + P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(c) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPC( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& P) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 28.014000; // N2 + W += c[1] * 15.999000; // O + W += c[2] * 2.016000; // H2 + W += c[3] * 1.008000; // H + W += c[4] * 17.007000; // OH + W += c[5] * 18.015000; // H2O + W += c[6] * 31.998000; // O2 + W += c[7] * 33.006000; // HO2 + W += c[8] * 34.014000; // H2O2 + W += c[9] * 13.019000; // CH + W += c[10] * 29.018000; // HCO + W += c[11] * 14.027000; // CH2 + W += c[12] * 44.009000; // CO2 + W += c[13] * 28.010000; // CO + W += c[14] * 30.026000; // CH2O + W += c[15] * 14.027000; // CH2GSG + W += c[16] * 15.035000; // CH3 + W += c[17] * 31.034000; // CH3O + W += c[18] * 16.043000; // CH4 + W += c[19] * 32.042000; // CH3OH + W += c[20] * 30.070000; // C2H6 + W += c[21] * 29.062000; // C2H5 + W += c[22] * 42.037000; // CH2CO + W += c[23] * 46.025000; // HOCHO + W += c[24] * 47.033000; // CH3O2 + W += c[25] * 48.041000; // CH3O2H + W += c[26] * 26.038000; // C2H2 + W += c[27] * 41.029000; // HCCO + W += c[28] * 27.046000; // C2H3 + W += c[29] * 43.045000; // CH2CHO + W += c[30] * 42.081000; // C3H6 + W += c[31] * 28.054000; // C2H4 + W += c[32] * 45.061000; // C2H5O + W += c[33] * 43.045000; // CH3CO + W += c[34] * 61.060000; // C2H5O2 + W += c[35] * 38.049000; // C3H2 + W += c[36] * 39.057000; // C3H3 + W += c[37] * 40.065000; // C3H4XA + W += c[38] * 41.073000; // C3H5XA + W += c[39] * 43.089000; // NXC3H7 + W += c[40] * 75.087000; // NXC3H7O2 + W += c[41] * 54.092000; // C4H6 + W += c[42] * 55.100000; // C4H7 + W += c[43] * 56.108000; // C4H8X1 + W += c[44] * 57.116000; // PXC4H9 + W += c[45] * 89.114000; // PXC4H9O2 + W += c[46] * 69.127000; // C5H9 + W += c[47] * 70.135000; // C5H10X1 + W += c[48] * 71.143000; // C5H11X1 + W += c[49] * 84.162000; // C6H12X1 + W += c[50] * 99.197000; // C7H15X2 + W += c[51] * 100.205000; // NXC7H16 + + for (int id = 0; id < 52; ++id) { + sumC += c[id]; + } + P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W +} + +// Compute rho = PW(x)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOX( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& rho) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 28.014000; // N2 + XW += x[1] * 15.999000; // O + XW += x[2] * 2.016000; // H2 + XW += x[3] * 1.008000; // H + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 31.998000; // O2 + XW += x[7] * 33.006000; // HO2 + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 13.019000; // CH + XW += x[10] * 29.018000; // HCO + XW += x[11] * 14.027000; // CH2 + XW += x[12] * 44.009000; // CO2 + XW += x[13] * 28.010000; // CO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 14.027000; // CH2GSG + XW += x[16] * 15.035000; // CH3 + XW += x[17] * 31.034000; // CH3O + XW += x[18] * 16.043000; // CH4 + XW += x[19] * 32.042000; // CH3OH + XW += x[20] * 30.070000; // C2H6 + XW += x[21] * 29.062000; // C2H5 + XW += x[22] * 42.037000; // CH2CO + XW += x[23] * 46.025000; // HOCHO + XW += x[24] * 47.033000; // CH3O2 + XW += x[25] * 48.041000; // CH3O2H + XW += x[26] * 26.038000; // C2H2 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 27.046000; // C2H3 + XW += x[29] * 43.045000; // CH2CHO + XW += x[30] * 42.081000; // C3H6 + XW += x[31] * 28.054000; // C2H4 + XW += x[32] * 45.061000; // C2H5O + XW += x[33] * 43.045000; // CH3CO + XW += x[34] * 61.060000; // C2H5O2 + XW += x[35] * 38.049000; // C3H2 + XW += x[36] * 39.057000; // C3H3 + XW += x[37] * 40.065000; // C3H4XA + XW += x[38] * 41.073000; // C3H5XA + XW += x[39] * 43.089000; // NXC3H7 + XW += x[40] * 75.087000; // NXC3H7O2 + XW += x[41] * 54.092000; // C4H6 + XW += x[42] * 55.100000; // C4H7 + XW += x[43] * 56.108000; // C4H8X1 + XW += x[44] * 57.116000; // PXC4H9 + XW += x[45] * 89.114000; // PXC4H9O2 + XW += x[46] * 69.127000; // C5H9 + XW += x[47] * 70.135000; // C5H10X1 + XW += x[48] * 71.143000; // C5H11X1 + XW += x[49] * 84.162000; // C6H12X1 + XW += x[50] * 99.197000; // C7H15X2 + XW += x[51] * 100.205000; // NXC7H16 + rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) +} + +// Compute rho = P*W(y)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOY( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& rho) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 52; i++) { + YOW += y[i] * imw(i); + } + + rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) +} + +// Compute rho = P*W(c)/(R*T) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOC( + const amrex::Real P, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& rho) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 28.014000; // N2 + W += c[1] * 15.999000; // O + W += c[2] * 2.016000; // H2 + W += c[3] * 1.008000; // H + W += c[4] * 17.007000; // OH + W += c[5] * 18.015000; // H2O + W += c[6] * 31.998000; // O2 + W += c[7] * 33.006000; // HO2 + W += c[8] * 34.014000; // H2O2 + W += c[9] * 13.019000; // CH + W += c[10] * 29.018000; // HCO + W += c[11] * 14.027000; // CH2 + W += c[12] * 44.009000; // CO2 + W += c[13] * 28.010000; // CO + W += c[14] * 30.026000; // CH2O + W += c[15] * 14.027000; // CH2GSG + W += c[16] * 15.035000; // CH3 + W += c[17] * 31.034000; // CH3O + W += c[18] * 16.043000; // CH4 + W += c[19] * 32.042000; // CH3OH + W += c[20] * 30.070000; // C2H6 + W += c[21] * 29.062000; // C2H5 + W += c[22] * 42.037000; // CH2CO + W += c[23] * 46.025000; // HOCHO + W += c[24] * 47.033000; // CH3O2 + W += c[25] * 48.041000; // CH3O2H + W += c[26] * 26.038000; // C2H2 + W += c[27] * 41.029000; // HCCO + W += c[28] * 27.046000; // C2H3 + W += c[29] * 43.045000; // CH2CHO + W += c[30] * 42.081000; // C3H6 + W += c[31] * 28.054000; // C2H4 + W += c[32] * 45.061000; // C2H5O + W += c[33] * 43.045000; // CH3CO + W += c[34] * 61.060000; // C2H5O2 + W += c[35] * 38.049000; // C3H2 + W += c[36] * 39.057000; // C3H3 + W += c[37] * 40.065000; // C3H4XA + W += c[38] * 41.073000; // C3H5XA + W += c[39] * 43.089000; // NXC3H7 + W += c[40] * 75.087000; // NXC3H7O2 + W += c[41] * 54.092000; // C4H6 + W += c[42] * 55.100000; // C4H7 + W += c[43] * 56.108000; // C4H8X1 + W += c[44] * 57.116000; // PXC4H9 + W += c[45] * 89.114000; // PXC4H9O2 + W += c[46] * 69.127000; // C5H9 + W += c[47] * 70.135000; // C5H10X1 + W += c[48] * 71.143000; // C5H11X1 + W += c[49] * 84.162000; // C6H12X1 + W += c[50] * 99.197000; // C7H15X2 + W += c[51] * 100.205000; // NXC7H16 + + for (int id = 0; id < 52; ++id) { + sumC += c[id]; + } + rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) +} + +// get molecular weight for all species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWT(amrex::Real wt[]) +{ + get_mw(wt); +} + +// given y[species]: mass fractions +// s mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWY(const amrex::Real y[], amrex::Real& wtm) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 52; i++) { + YOW += y[i] * imw(i); + } + + wtm = 1.0 / YOW; +} + +// given x[species]: mole fractions +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWX(const amrex::Real x[], amrex::Real& wtm) +{ + amrex::Real XW = 0; // see Eq 4 in CK Manual + XW += x[0] * 28.014000; // N2 + XW += x[1] * 15.999000; // O + XW += x[2] * 2.016000; // H2 + XW += x[3] * 1.008000; // H + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 31.998000; // O2 + XW += x[7] * 33.006000; // HO2 + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 13.019000; // CH + XW += x[10] * 29.018000; // HCO + XW += x[11] * 14.027000; // CH2 + XW += x[12] * 44.009000; // CO2 + XW += x[13] * 28.010000; // CO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 14.027000; // CH2GSG + XW += x[16] * 15.035000; // CH3 + XW += x[17] * 31.034000; // CH3O + XW += x[18] * 16.043000; // CH4 + XW += x[19] * 32.042000; // CH3OH + XW += x[20] * 30.070000; // C2H6 + XW += x[21] * 29.062000; // C2H5 + XW += x[22] * 42.037000; // CH2CO + XW += x[23] * 46.025000; // HOCHO + XW += x[24] * 47.033000; // CH3O2 + XW += x[25] * 48.041000; // CH3O2H + XW += x[26] * 26.038000; // C2H2 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 27.046000; // C2H3 + XW += x[29] * 43.045000; // CH2CHO + XW += x[30] * 42.081000; // C3H6 + XW += x[31] * 28.054000; // C2H4 + XW += x[32] * 45.061000; // C2H5O + XW += x[33] * 43.045000; // CH3CO + XW += x[34] * 61.060000; // C2H5O2 + XW += x[35] * 38.049000; // C3H2 + XW += x[36] * 39.057000; // C3H3 + XW += x[37] * 40.065000; // C3H4XA + XW += x[38] * 41.073000; // C3H5XA + XW += x[39] * 43.089000; // NXC3H7 + XW += x[40] * 75.087000; // NXC3H7O2 + XW += x[41] * 54.092000; // C4H6 + XW += x[42] * 55.100000; // C4H7 + XW += x[43] * 56.108000; // C4H8X1 + XW += x[44] * 57.116000; // PXC4H9 + XW += x[45] * 89.114000; // PXC4H9O2 + XW += x[46] * 69.127000; // C5H9 + XW += x[47] * 70.135000; // C5H10X1 + XW += x[48] * 71.143000; // C5H11X1 + XW += x[49] * 84.162000; // C6H12X1 + XW += x[50] * 99.197000; // C7H15X2 + XW += x[51] * 100.205000; // NXC7H16 + wtm = XW; +} + +// given c[species]: molar concentration +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWC(const amrex::Real c[], amrex::Real& wtm) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 28.014000; // N2 + W += c[1] * 15.999000; // O + W += c[2] * 2.016000; // H2 + W += c[3] * 1.008000; // H + W += c[4] * 17.007000; // OH + W += c[5] * 18.015000; // H2O + W += c[6] * 31.998000; // O2 + W += c[7] * 33.006000; // HO2 + W += c[8] * 34.014000; // H2O2 + W += c[9] * 13.019000; // CH + W += c[10] * 29.018000; // HCO + W += c[11] * 14.027000; // CH2 + W += c[12] * 44.009000; // CO2 + W += c[13] * 28.010000; // CO + W += c[14] * 30.026000; // CH2O + W += c[15] * 14.027000; // CH2GSG + W += c[16] * 15.035000; // CH3 + W += c[17] * 31.034000; // CH3O + W += c[18] * 16.043000; // CH4 + W += c[19] * 32.042000; // CH3OH + W += c[20] * 30.070000; // C2H6 + W += c[21] * 29.062000; // C2H5 + W += c[22] * 42.037000; // CH2CO + W += c[23] * 46.025000; // HOCHO + W += c[24] * 47.033000; // CH3O2 + W += c[25] * 48.041000; // CH3O2H + W += c[26] * 26.038000; // C2H2 + W += c[27] * 41.029000; // HCCO + W += c[28] * 27.046000; // C2H3 + W += c[29] * 43.045000; // CH2CHO + W += c[30] * 42.081000; // C3H6 + W += c[31] * 28.054000; // C2H4 + W += c[32] * 45.061000; // C2H5O + W += c[33] * 43.045000; // CH3CO + W += c[34] * 61.060000; // C2H5O2 + W += c[35] * 38.049000; // C3H2 + W += c[36] * 39.057000; // C3H3 + W += c[37] * 40.065000; // C3H4XA + W += c[38] * 41.073000; // C3H5XA + W += c[39] * 43.089000; // NXC3H7 + W += c[40] * 75.087000; // NXC3H7O2 + W += c[41] * 54.092000; // C4H6 + W += c[42] * 55.100000; // C4H7 + W += c[43] * 56.108000; // C4H8X1 + W += c[44] * 57.116000; // PXC4H9 + W += c[45] * 89.114000; // PXC4H9O2 + W += c[46] * 69.127000; // C5H9 + W += c[47] * 70.135000; // C5H10X1 + W += c[48] * 71.143000; // C5H11X1 + W += c[49] * 84.162000; // C6H12X1 + W += c[50] * 99.197000; // C7H15X2 + W += c[51] * 100.205000; // NXC7H16 + + for (int id = 0; id < 52; ++id) { + sumC += c[id]; + } + // CK provides no guard against division by zero + wtm = W / sumC; +} + +// get Cp/R as a function of T +// for all species (Eq 19) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPOR(const amrex::Real T, amrex::Real cpor[]) +{ + cp_R(cpor, T); +} + +// get H/RT as a function of T +// for all species (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHORT(const amrex::Real T, amrex::Real hort[]) +{ + speciesEnthalpy(hort, T); +} + +// get S/R as a function of T +// for all species (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSOR(const amrex::Real T, amrex::Real sor[]) +{ + speciesEntropy(sor, T); +} + +// convert y[species] (mass fracs) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTX(const amrex::Real y[], amrex::Real x[]) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 52; i++) { + YOW += y[i] * imw(i); + } + + amrex::Real YOWINV = 1.0 / YOW; + + for (int i = 0; i < 52; i++) { + x[i] = y[i] * imw(i) * YOWINV; + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real c[]) +{ + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 52; i++) { + c[i] = y[i] * imw(i); + } + for (int i = 0; i < 52; i++) { + YOW += c[i]; + } + + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // Now compute conversion + + for (int i = 0; i < 52; i++) { + c[i] = PWORT * y[i] * imw(i); + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCR( + const amrex::Real rho, + amrex::Real /*T*/, + const amrex::Real y[], + amrex::Real c[]) +{ + + for (int i = 0; i < 52; i++) { + c[i] = rho * y[i] * imw(i); + } +} + +// convert x[species] (mole fracs) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTY(const amrex::Real x[], amrex::Real y[]) +{ + amrex::Real XW = 0; // See Eq 4, 9 in CK Manual + // Compute mean molecular wt first + XW += x[0] * 28.014000; // N2 + XW += x[1] * 15.999000; // O + XW += x[2] * 2.016000; // H2 + XW += x[3] * 1.008000; // H + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 31.998000; // O2 + XW += x[7] * 33.006000; // HO2 + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 13.019000; // CH + XW += x[10] * 29.018000; // HCO + XW += x[11] * 14.027000; // CH2 + XW += x[12] * 44.009000; // CO2 + XW += x[13] * 28.010000; // CO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 14.027000; // CH2GSG + XW += x[16] * 15.035000; // CH3 + XW += x[17] * 31.034000; // CH3O + XW += x[18] * 16.043000; // CH4 + XW += x[19] * 32.042000; // CH3OH + XW += x[20] * 30.070000; // C2H6 + XW += x[21] * 29.062000; // C2H5 + XW += x[22] * 42.037000; // CH2CO + XW += x[23] * 46.025000; // HOCHO + XW += x[24] * 47.033000; // CH3O2 + XW += x[25] * 48.041000; // CH3O2H + XW += x[26] * 26.038000; // C2H2 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 27.046000; // C2H3 + XW += x[29] * 43.045000; // CH2CHO + XW += x[30] * 42.081000; // C3H6 + XW += x[31] * 28.054000; // C2H4 + XW += x[32] * 45.061000; // C2H5O + XW += x[33] * 43.045000; // CH3CO + XW += x[34] * 61.060000; // C2H5O2 + XW += x[35] * 38.049000; // C3H2 + XW += x[36] * 39.057000; // C3H3 + XW += x[37] * 40.065000; // C3H4XA + XW += x[38] * 41.073000; // C3H5XA + XW += x[39] * 43.089000; // NXC3H7 + XW += x[40] * 75.087000; // NXC3H7O2 + XW += x[41] * 54.092000; // C4H6 + XW += x[42] * 55.100000; // C4H7 + XW += x[43] * 56.108000; // C4H8X1 + XW += x[44] * 57.116000; // PXC4H9 + XW += x[45] * 89.114000; // PXC4H9O2 + XW += x[46] * 69.127000; // C5H9 + XW += x[47] * 70.135000; // C5H10X1 + XW += x[48] * 71.143000; // C5H11X1 + XW += x[49] * 84.162000; // C6H12X1 + XW += x[50] * 99.197000; // C7H15X2 + XW += x[51] * 100.205000; // NXC7H16 + // Now compute conversion + amrex::Real XWinv = 1.0 / XW; + y[0] = x[0] * 28.014000 * XWinv; + y[1] = x[1] * 15.999000 * XWinv; + y[2] = x[2] * 2.016000 * XWinv; + y[3] = x[3] * 1.008000 * XWinv; + y[4] = x[4] * 17.007000 * XWinv; + y[5] = x[5] * 18.015000 * XWinv; + y[6] = x[6] * 31.998000 * XWinv; + y[7] = x[7] * 33.006000 * XWinv; + y[8] = x[8] * 34.014000 * XWinv; + y[9] = x[9] * 13.019000 * XWinv; + y[10] = x[10] * 29.018000 * XWinv; + y[11] = x[11] * 14.027000 * XWinv; + y[12] = x[12] * 44.009000 * XWinv; + y[13] = x[13] * 28.010000 * XWinv; + y[14] = x[14] * 30.026000 * XWinv; + y[15] = x[15] * 14.027000 * XWinv; + y[16] = x[16] * 15.035000 * XWinv; + y[17] = x[17] * 31.034000 * XWinv; + y[18] = x[18] * 16.043000 * XWinv; + y[19] = x[19] * 32.042000 * XWinv; + y[20] = x[20] * 30.070000 * XWinv; + y[21] = x[21] * 29.062000 * XWinv; + y[22] = x[22] * 42.037000 * XWinv; + y[23] = x[23] * 46.025000 * XWinv; + y[24] = x[24] * 47.033000 * XWinv; + y[25] = x[25] * 48.041000 * XWinv; + y[26] = x[26] * 26.038000 * XWinv; + y[27] = x[27] * 41.029000 * XWinv; + y[28] = x[28] * 27.046000 * XWinv; + y[29] = x[29] * 43.045000 * XWinv; + y[30] = x[30] * 42.081000 * XWinv; + y[31] = x[31] * 28.054000 * XWinv; + y[32] = x[32] * 45.061000 * XWinv; + y[33] = x[33] * 43.045000 * XWinv; + y[34] = x[34] * 61.060000 * XWinv; + y[35] = x[35] * 38.049000 * XWinv; + y[36] = x[36] * 39.057000 * XWinv; + y[37] = x[37] * 40.065000 * XWinv; + y[38] = x[38] * 41.073000 * XWinv; + y[39] = x[39] * 43.089000 * XWinv; + y[40] = x[40] * 75.087000 * XWinv; + y[41] = x[41] * 54.092000 * XWinv; + y[42] = x[42] * 55.100000 * XWinv; + y[43] = x[43] * 56.108000 * XWinv; + y[44] = x[44] * 57.116000 * XWinv; + y[45] = x[45] * 89.114000 * XWinv; + y[46] = x[46] * 69.127000 * XWinv; + y[47] = x[47] * 70.135000 * XWinv; + y[48] = x[48] * 71.143000 * XWinv; + y[49] = x[49] * 84.162000 * XWinv; + y[50] = x[50] * 99.197000 * XWinv; + y[51] = x[51] * 100.205000 * XWinv; +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT + + // Compute conversion, see Eq 10 + for (int id = 0; id < 52; ++id) { + c[id] = x[id] * PORT; + } +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCR( + const amrex::Real rho, + const amrex::Real /*T*/, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 28.014000; // N2 + XW += x[1] * 15.999000; // O + XW += x[2] * 2.016000; // H2 + XW += x[3] * 1.008000; // H + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 31.998000; // O2 + XW += x[7] * 33.006000; // HO2 + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 13.019000; // CH + XW += x[10] * 29.018000; // HCO + XW += x[11] * 14.027000; // CH2 + XW += x[12] * 44.009000; // CO2 + XW += x[13] * 28.010000; // CO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 14.027000; // CH2GSG + XW += x[16] * 15.035000; // CH3 + XW += x[17] * 31.034000; // CH3O + XW += x[18] * 16.043000; // CH4 + XW += x[19] * 32.042000; // CH3OH + XW += x[20] * 30.070000; // C2H6 + XW += x[21] * 29.062000; // C2H5 + XW += x[22] * 42.037000; // CH2CO + XW += x[23] * 46.025000; // HOCHO + XW += x[24] * 47.033000; // CH3O2 + XW += x[25] * 48.041000; // CH3O2H + XW += x[26] * 26.038000; // C2H2 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 27.046000; // C2H3 + XW += x[29] * 43.045000; // CH2CHO + XW += x[30] * 42.081000; // C3H6 + XW += x[31] * 28.054000; // C2H4 + XW += x[32] * 45.061000; // C2H5O + XW += x[33] * 43.045000; // CH3CO + XW += x[34] * 61.060000; // C2H5O2 + XW += x[35] * 38.049000; // C3H2 + XW += x[36] * 39.057000; // C3H3 + XW += x[37] * 40.065000; // C3H4XA + XW += x[38] * 41.073000; // C3H5XA + XW += x[39] * 43.089000; // NXC3H7 + XW += x[40] * 75.087000; // NXC3H7O2 + XW += x[41] * 54.092000; // C4H6 + XW += x[42] * 55.100000; // C4H7 + XW += x[43] * 56.108000; // C4H8X1 + XW += x[44] * 57.116000; // PXC4H9 + XW += x[45] * 89.114000; // PXC4H9O2 + XW += x[46] * 69.127000; // C5H9 + XW += x[47] * 70.135000; // C5H10X1 + XW += x[48] * 71.143000; // C5H11X1 + XW += x[49] * 84.162000; // C6H12X1 + XW += x[50] * 99.197000; // C7H15X2 + XW += x[51] * 100.205000; // NXC7H16 + ROW = rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 52; ++id) { + c[id] = x[id] * ROW; + } +} + +// convert c[species] (molar conc) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTX(const amrex::Real c[], amrex::Real x[]) +{ + amrex::Real sumC = 0; + + // compute sum of c + for (int id = 0; id < 52; ++id) { + sumC += c[id]; + } + + // See Eq 13 + amrex::Real sumCinv = 1.0 / sumC; + for (int id = 0; id < 52; ++id) { + x[id] = c[id] * sumCinv; + } +} + +// convert c[species] (molar conc) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTY(const amrex::Real c[], amrex::Real y[]) +{ + amrex::Real CW = 0; // See Eq 12 in CK Manual + // compute denominator in eq 12 first + CW += c[0] * 28.014000; // N2 + CW += c[1] * 15.999000; // O + CW += c[2] * 2.016000; // H2 + CW += c[3] * 1.008000; // H + CW += c[4] * 17.007000; // OH + CW += c[5] * 18.015000; // H2O + CW += c[6] * 31.998000; // O2 + CW += c[7] * 33.006000; // HO2 + CW += c[8] * 34.014000; // H2O2 + CW += c[9] * 13.019000; // CH + CW += c[10] * 29.018000; // HCO + CW += c[11] * 14.027000; // CH2 + CW += c[12] * 44.009000; // CO2 + CW += c[13] * 28.010000; // CO + CW += c[14] * 30.026000; // CH2O + CW += c[15] * 14.027000; // CH2GSG + CW += c[16] * 15.035000; // CH3 + CW += c[17] * 31.034000; // CH3O + CW += c[18] * 16.043000; // CH4 + CW += c[19] * 32.042000; // CH3OH + CW += c[20] * 30.070000; // C2H6 + CW += c[21] * 29.062000; // C2H5 + CW += c[22] * 42.037000; // CH2CO + CW += c[23] * 46.025000; // HOCHO + CW += c[24] * 47.033000; // CH3O2 + CW += c[25] * 48.041000; // CH3O2H + CW += c[26] * 26.038000; // C2H2 + CW += c[27] * 41.029000; // HCCO + CW += c[28] * 27.046000; // C2H3 + CW += c[29] * 43.045000; // CH2CHO + CW += c[30] * 42.081000; // C3H6 + CW += c[31] * 28.054000; // C2H4 + CW += c[32] * 45.061000; // C2H5O + CW += c[33] * 43.045000; // CH3CO + CW += c[34] * 61.060000; // C2H5O2 + CW += c[35] * 38.049000; // C3H2 + CW += c[36] * 39.057000; // C3H3 + CW += c[37] * 40.065000; // C3H4XA + CW += c[38] * 41.073000; // C3H5XA + CW += c[39] * 43.089000; // NXC3H7 + CW += c[40] * 75.087000; // NXC3H7O2 + CW += c[41] * 54.092000; // C4H6 + CW += c[42] * 55.100000; // C4H7 + CW += c[43] * 56.108000; // C4H8X1 + CW += c[44] * 57.116000; // PXC4H9 + CW += c[45] * 89.114000; // PXC4H9O2 + CW += c[46] * 69.127000; // C5H9 + CW += c[47] * 70.135000; // C5H10X1 + CW += c[48] * 71.143000; // C5H11X1 + CW += c[49] * 84.162000; // C6H12X1 + CW += c[50] * 99.197000; // C7H15X2 + CW += c[51] * 100.205000; // NXC7H16 + // Now compute conversion + amrex::Real CWinv = 1.0 / CW; + y[0] = c[0] * 28.014000 * CWinv; + y[1] = c[1] * 15.999000 * CWinv; + y[2] = c[2] * 2.016000 * CWinv; + y[3] = c[3] * 1.008000 * CWinv; + y[4] = c[4] * 17.007000 * CWinv; + y[5] = c[5] * 18.015000 * CWinv; + y[6] = c[6] * 31.998000 * CWinv; + y[7] = c[7] * 33.006000 * CWinv; + y[8] = c[8] * 34.014000 * CWinv; + y[9] = c[9] * 13.019000 * CWinv; + y[10] = c[10] * 29.018000 * CWinv; + y[11] = c[11] * 14.027000 * CWinv; + y[12] = c[12] * 44.009000 * CWinv; + y[13] = c[13] * 28.010000 * CWinv; + y[14] = c[14] * 30.026000 * CWinv; + y[15] = c[15] * 14.027000 * CWinv; + y[16] = c[16] * 15.035000 * CWinv; + y[17] = c[17] * 31.034000 * CWinv; + y[18] = c[18] * 16.043000 * CWinv; + y[19] = c[19] * 32.042000 * CWinv; + y[20] = c[20] * 30.070000 * CWinv; + y[21] = c[21] * 29.062000 * CWinv; + y[22] = c[22] * 42.037000 * CWinv; + y[23] = c[23] * 46.025000 * CWinv; + y[24] = c[24] * 47.033000 * CWinv; + y[25] = c[25] * 48.041000 * CWinv; + y[26] = c[26] * 26.038000 * CWinv; + y[27] = c[27] * 41.029000 * CWinv; + y[28] = c[28] * 27.046000 * CWinv; + y[29] = c[29] * 43.045000 * CWinv; + y[30] = c[30] * 42.081000 * CWinv; + y[31] = c[31] * 28.054000 * CWinv; + y[32] = c[32] * 45.061000 * CWinv; + y[33] = c[33] * 43.045000 * CWinv; + y[34] = c[34] * 61.060000 * CWinv; + y[35] = c[35] * 38.049000 * CWinv; + y[36] = c[36] * 39.057000 * CWinv; + y[37] = c[37] * 40.065000 * CWinv; + y[38] = c[38] * 41.073000 * CWinv; + y[39] = c[39] * 43.089000 * CWinv; + y[40] = c[40] * 75.087000 * CWinv; + y[41] = c[41] * 54.092000 * CWinv; + y[42] = c[42] * 55.100000 * CWinv; + y[43] = c[43] * 56.108000 * CWinv; + y[44] = c[44] * 57.116000 * CWinv; + y[45] = c[45] * 89.114000 * CWinv; + y[46] = c[46] * 69.127000 * CWinv; + y[47] = c[47] * 70.135000 * CWinv; + y[48] = c[48] * 71.143000 * CWinv; + y[49] = c[49] * 84.162000 * CWinv; + y[50] = c[50] * 99.197000 * CWinv; + y[51] = c[51] * 100.205000 * CWinv; +} + +// get specific heat at constant volume as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVML(const amrex::Real T, amrex::Real cvml[]) +{ + cv_R(cvml, T); + + // convert to chemkin units + for (int id = 0; id < 52; ++id) { + cvml[id] *= 8.31446261815324e+07; + } +} + +// get specific heat at constant pressure as a +// function of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPML(const amrex::Real T, amrex::Real cpml[]) +{ + cp_R(cpml, T); + + // convert to chemkin units + for (int id = 0; id < 52; ++id) { + cpml[id] *= 8.31446261815324e+07; + } +} + +// get internal energy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUML(const amrex::Real T, amrex::Real uml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); + + // convert to chemkin units + for (int id = 0; id < 52; ++id) { + uml[id] *= RT; + } +} + +// get enthalpy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHML(const amrex::Real T, amrex::Real hml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesEnthalpy(hml, T); + + // convert to chemkin units + for (int id = 0; id < 52; ++id) { + hml[id] *= RT; + } +} + +// Returns the standard-state entropies in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSML(const amrex::Real T, amrex::Real sml[]) +{ + speciesEntropy(sml, T); + + // convert to chemkin units + for (int id = 0; id < 52; ++id) { + sml[id] *= 8.31446261815324e+07; + } +} + +// Returns the specific heats at constant volume +// in mass units (Eq. 29) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVMS(const amrex::Real T, amrex::Real cvms[]) +{ + cv_R(cvms, T); + // multiply by R/molecularweight + cvms[0] *= 2.967966951578939e+06; // N2 + cvms[1] *= 5.196863940342046e+06; // O + cvms[2] *= 4.124237409798234e+07; // H2 + cvms[3] *= 8.248474819596468e+07; // H + cvms[4] *= 4.888847308845322e+06; // OH + cvms[5] *= 4.615299815794193e+06; // H2O + cvms[6] *= 2.598431970171023e+06; // O2 + cvms[7] *= 2.519076112874398e+06; // HO2 + cvms[8] *= 2.444423654422661e+06; // H2O2 + cvms[9] *= 6.386406496776436e+06; // CH + cvms[10] *= 2.865277627042952e+06; // HCO + cvms[11] *= 5.927470320206203e+06; // CH2 + cvms[12] *= 1.889264154639560e+06; // CO2 + cvms[13] *= 2.968390795484913e+06; // CO + cvms[14] *= 2.769087663409458e+06; // CH2O + cvms[15] *= 5.927470320206203e+06; // CH2GSG + cvms[16] *= 5.530071578419182e+06; // CH3 + cvms[17] *= 2.679146297013998e+06; // CH3O + cvms[18] *= 5.182610869633635e+06; // CH4 + cvms[19] *= 2.594863809423020e+06; // CH3OH + cvms[20] *= 2.765035789209591e+06; // C2H6 + cvms[21] *= 2.860939583701480e+06; // C2H5 + cvms[22] *= 1.977891528451897e+06; // CH2CO + cvms[23] *= 1.806510074558010e+06; // HOCHO + cvms[24] *= 1.767793382976472e+06; // CH3O2 + cvms[25] *= 1.730701404665440e+06; // CH3O2H + cvms[26] *= 3.193203248388218e+06; // C2H2 + cvms[27] *= 2.026484344769124e+06; // HCCO + cvms[28] *= 3.074193085170909e+06; // C2H3 + cvms[29] *= 1.931574542491170e+06; // CH2CHO + cvms[30] *= 1.975823440068734e+06; // C3H6 + cvms[31] *= 2.963735160103101e+06; // C2H4 + cvms[32] *= 1.845157146568705e+06; // C2H5O + cvms[33] *= 1.931574542491170e+06; // CH3CO + cvms[34] *= 1.361687294162011e+06; // C2H5O2 + cvms[35] *= 2.185198722214313e+06; // C3H2 + cvms[36] *= 2.128802165592145e+06; // C3H3 + cvms[37] *= 2.075243384039246e+06; // C3H4XA + cvms[38] *= 2.024313446340233e+06; // C3H5XA + cvms[39] *= 1.929602130045543e+06; // NXC3H7 + cvms[40] *= 1.107310535532547e+06; // NXC3H7O2 + cvms[41] *= 1.537096542585454e+06; // C4H6 + cvms[42] *= 1.508976881697503e+06; // C4H7 + cvms[43] *= 1.481867580051551e+06; // C4H8X1 + cvms[44] *= 1.455715144294635e+06; // PXC4H9 + cvms[45] *= 9.330141861159009e+05; // PXC4H9O2 + cvms[46] *= 1.202780768462864e+06; // C5H9 + cvms[47] *= 1.185494064041241e+06; // C5H10X1 + cvms[48] *= 1.168697218019094e+06; // C5H11X1 + cvms[49] *= 9.879117200343669e+05; // C6H12X1 + cvms[50] *= 8.381768216935230e+05; // C7H15X2 + cvms[51] *= 8.297452839831585e+05; // NXC7H16 +} + +// Returns the specific heats at constant pressure +// in mass units (Eq. 26) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPMS(const amrex::Real T, amrex::Real cpms[]) +{ + cp_R(cpms, T); + // multiply by R/molecularweight + cpms[0] *= 2.967966951578939e+06; // N2 + cpms[1] *= 5.196863940342046e+06; // O + cpms[2] *= 4.124237409798234e+07; // H2 + cpms[3] *= 8.248474819596468e+07; // H + cpms[4] *= 4.888847308845322e+06; // OH + cpms[5] *= 4.615299815794193e+06; // H2O + cpms[6] *= 2.598431970171023e+06; // O2 + cpms[7] *= 2.519076112874398e+06; // HO2 + cpms[8] *= 2.444423654422661e+06; // H2O2 + cpms[9] *= 6.386406496776436e+06; // CH + cpms[10] *= 2.865277627042952e+06; // HCO + cpms[11] *= 5.927470320206203e+06; // CH2 + cpms[12] *= 1.889264154639560e+06; // CO2 + cpms[13] *= 2.968390795484913e+06; // CO + cpms[14] *= 2.769087663409458e+06; // CH2O + cpms[15] *= 5.927470320206203e+06; // CH2GSG + cpms[16] *= 5.530071578419182e+06; // CH3 + cpms[17] *= 2.679146297013998e+06; // CH3O + cpms[18] *= 5.182610869633635e+06; // CH4 + cpms[19] *= 2.594863809423020e+06; // CH3OH + cpms[20] *= 2.765035789209591e+06; // C2H6 + cpms[21] *= 2.860939583701480e+06; // C2H5 + cpms[22] *= 1.977891528451897e+06; // CH2CO + cpms[23] *= 1.806510074558010e+06; // HOCHO + cpms[24] *= 1.767793382976472e+06; // CH3O2 + cpms[25] *= 1.730701404665440e+06; // CH3O2H + cpms[26] *= 3.193203248388218e+06; // C2H2 + cpms[27] *= 2.026484344769124e+06; // HCCO + cpms[28] *= 3.074193085170909e+06; // C2H3 + cpms[29] *= 1.931574542491170e+06; // CH2CHO + cpms[30] *= 1.975823440068734e+06; // C3H6 + cpms[31] *= 2.963735160103101e+06; // C2H4 + cpms[32] *= 1.845157146568705e+06; // C2H5O + cpms[33] *= 1.931574542491170e+06; // CH3CO + cpms[34] *= 1.361687294162011e+06; // C2H5O2 + cpms[35] *= 2.185198722214313e+06; // C3H2 + cpms[36] *= 2.128802165592145e+06; // C3H3 + cpms[37] *= 2.075243384039246e+06; // C3H4XA + cpms[38] *= 2.024313446340233e+06; // C3H5XA + cpms[39] *= 1.929602130045543e+06; // NXC3H7 + cpms[40] *= 1.107310535532547e+06; // NXC3H7O2 + cpms[41] *= 1.537096542585454e+06; // C4H6 + cpms[42] *= 1.508976881697503e+06; // C4H7 + cpms[43] *= 1.481867580051551e+06; // C4H8X1 + cpms[44] *= 1.455715144294635e+06; // PXC4H9 + cpms[45] *= 9.330141861159009e+05; // PXC4H9O2 + cpms[46] *= 1.202780768462864e+06; // C5H9 + cpms[47] *= 1.185494064041241e+06; // C5H10X1 + cpms[48] *= 1.168697218019094e+06; // C5H11X1 + cpms[49] *= 9.879117200343669e+05; // C6H12X1 + cpms[50] *= 8.381768216935230e+05; // C7H15X2 + cpms[51] *= 8.297452839831585e+05; // NXC7H16 +} + +// Returns internal energy in mass units (Eq 30.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUMS(const amrex::Real T, amrex::Real ums[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesInternalEnergy(ums, T); + + for (int i = 0; i < 52; i++) { + ums[i] *= RT * imw(i); + } +} + +// Returns enthalpy in mass units (Eq 27.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHMS(const amrex::Real T, amrex::Real hms[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesEnthalpy(hms, T); + + for (int i = 0; i < 52; i++) { + hms[i] *= RT * imw(i); + } +} + +// Returns the entropies in mass units (Eq 28.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSMS(const amrex::Real T, amrex::Real sms[]) +{ + speciesEntropy(sms, T); + // multiply by R/molecularweight + sms[0] *= 2.967966951578939e+06; // N2 + sms[1] *= 5.196863940342046e+06; // O + sms[2] *= 4.124237409798234e+07; // H2 + sms[3] *= 8.248474819596468e+07; // H + sms[4] *= 4.888847308845322e+06; // OH + sms[5] *= 4.615299815794193e+06; // H2O + sms[6] *= 2.598431970171023e+06; // O2 + sms[7] *= 2.519076112874398e+06; // HO2 + sms[8] *= 2.444423654422661e+06; // H2O2 + sms[9] *= 6.386406496776436e+06; // CH + sms[10] *= 2.865277627042952e+06; // HCO + sms[11] *= 5.927470320206203e+06; // CH2 + sms[12] *= 1.889264154639560e+06; // CO2 + sms[13] *= 2.968390795484913e+06; // CO + sms[14] *= 2.769087663409458e+06; // CH2O + sms[15] *= 5.927470320206203e+06; // CH2GSG + sms[16] *= 5.530071578419182e+06; // CH3 + sms[17] *= 2.679146297013998e+06; // CH3O + sms[18] *= 5.182610869633635e+06; // CH4 + sms[19] *= 2.594863809423020e+06; // CH3OH + sms[20] *= 2.765035789209591e+06; // C2H6 + sms[21] *= 2.860939583701480e+06; // C2H5 + sms[22] *= 1.977891528451897e+06; // CH2CO + sms[23] *= 1.806510074558010e+06; // HOCHO + sms[24] *= 1.767793382976472e+06; // CH3O2 + sms[25] *= 1.730701404665440e+06; // CH3O2H + sms[26] *= 3.193203248388218e+06; // C2H2 + sms[27] *= 2.026484344769124e+06; // HCCO + sms[28] *= 3.074193085170909e+06; // C2H3 + sms[29] *= 1.931574542491170e+06; // CH2CHO + sms[30] *= 1.975823440068734e+06; // C3H6 + sms[31] *= 2.963735160103101e+06; // C2H4 + sms[32] *= 1.845157146568705e+06; // C2H5O + sms[33] *= 1.931574542491170e+06; // CH3CO + sms[34] *= 1.361687294162011e+06; // C2H5O2 + sms[35] *= 2.185198722214313e+06; // C3H2 + sms[36] *= 2.128802165592145e+06; // C3H3 + sms[37] *= 2.075243384039246e+06; // C3H4XA + sms[38] *= 2.024313446340233e+06; // C3H5XA + sms[39] *= 1.929602130045543e+06; // NXC3H7 + sms[40] *= 1.107310535532547e+06; // NXC3H7O2 + sms[41] *= 1.537096542585454e+06; // C4H6 + sms[42] *= 1.508976881697503e+06; // C4H7 + sms[43] *= 1.481867580051551e+06; // C4H8X1 + sms[44] *= 1.455715144294635e+06; // PXC4H9 + sms[45] *= 9.330141861159009e+05; // PXC4H9O2 + sms[46] *= 1.202780768462864e+06; // C5H9 + sms[47] *= 1.185494064041241e+06; // C5H10X1 + sms[48] *= 1.168697218019094e+06; // C5H11X1 + sms[49] *= 9.879117200343669e+05; // C6H12X1 + sms[50] *= 8.381768216935230e+05; // C7H15X2 + sms[51] *= 8.297452839831585e+05; // NXC7H16 } -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) -{ - const amrex::Real invT = 1.0 / T; - const amrex::Real logT = log(T); +// GPU version of productionRate: no more use of thermo namespace vectors +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +comp_qfqr( + amrex::Real* qf, + amrex::Real* qr, + const amrex::Real* sc, + const amrex::Real* /*sc_qss*/, + const amrex::Real T, + const amrex::Real invT, + const amrex::Real logT) +{ + + // reaction 7: H + O2 (+M) => HO2 (+M) + qf[0] = sc[3] * sc[6]; + qr[0] = 0.0; + + // reaction 17: H2O2 (+M) => 2 OH (+M) + qf[1] = sc[8]; + qr[1] = 0.0; + + // reaction 41: CH3 + OH (+M) => CH3OH (+M) + qf[2] = sc[4] * sc[16]; + qr[2] = 0.0; + + // reaction 43: CH3 + H (+M) => CH4 (+M) + qf[3] = sc[3] * sc[16]; + qr[3] = 0.0; + + // reaction 46: 2 CH3 (+M) => C2H6 (+M) + qf[4] = (sc[16] * sc[16]); + qr[4] = 0.0; + + // reaction 55: CH2 + CO (+M) => CH2CO (+M) + qf[5] = sc[11] * sc[13]; + qr[5] = 0.0; + + // reaction 56: CO + O (+M) => CO2 (+M) + qf[6] = sc[1] * sc[13]; + qr[6] = 0.0; + + // reaction 72: CH3O (+M) => CH2O + H (+M) + qf[7] = sc[17]; + qr[7] = 0.0; + + // reaction 96: C2H3 (+M) => C2H2 + H (+M) + qf[8] = sc[28]; + qr[8] = 0.0; + + // reaction 100: C2H4 + H (+M) <=> C2H5 (+M) + qf[9] = sc[3] * sc[31]; + qr[9] = sc[21]; + + // reaction 125: CH3CO (+M) => CH3 + CO (+M) + qf[10] = sc[33]; + qr[10] = 0.0; + + // reaction 4: H + OH + M => H2O + M + qf[11] = sc[3] * sc[4]; + qr[11] = 0.0; + + // reaction 29: CH2GSG + M => CH2 + M + qf[12] = sc[15]; + qr[12] = 0.0; + + // reaction 30: CH2 + M => CH2GSG + M + qf[13] = sc[11]; + qr[13] = 0.0; + + // reaction 64: HCO + M => CO + H + M + qf[14] = sc[10]; + qr[14] = 0.0; + + // reaction 77: HOCHO + OH => CO + H2O + OH + qf[15] = sc[4] * sc[23]; + qr[15] = 0.0; + + // reaction 80: HOCHO + H => CO2 + H2 + H + qf[16] = sc[3] * sc[23]; + qr[16] = 0.0; + + // reaction 86: CH3O2 + M => CH3 + O2 + M + qf[17] = sc[24]; + qr[17] = 0.0; + + // reaction 87: CH3 + O2 + M => CH3O2 + M + qf[18] = sc[6] * sc[16]; + qr[18] = 0.0; + + // reaction 126: C2H5O + M => CH2O + CH3 + M + qf[19] = sc[32]; + qr[19] = 0.0; + + // reaction 0: H2 + O => H + OH + qf[20] = sc[1] * sc[2]; + qr[20] = 0.0; + + // reaction 1: H + OH => H2 + O + qf[21] = sc[3] * sc[4]; + qr[21] = 0.0; + + // reaction 2: H2 + OH => H + H2O + qf[22] = sc[2] * sc[4]; + qr[22] = 0.0; + + // reaction 3: H + H2O => H2 + OH + qf[23] = sc[3] * sc[5]; + qr[23] = 0.0; + + // reaction 5: H2O + O => 2 OH + qf[24] = sc[1] * sc[5]; + qr[24] = 0.0; + + // reaction 6: 2 OH => H2O + O + qf[25] = (sc[4] * sc[4]); + qr[25] = 0.0; + + // reaction 8: H + O2 => O + OH + qf[26] = sc[3] * sc[6]; + qr[26] = 0.0; + + // reaction 9: O + OH => H + O2 + qf[27] = sc[1] * sc[4]; + qr[27] = 0.0; + + // reaction 10: HO2 + OH => H2O + O2 + qf[28] = sc[4] * sc[7]; + qr[28] = 0.0; + + // reaction 11: HO2 + O => O2 + OH + qf[29] = sc[1] * sc[7]; + qr[29] = 0.0; + + // reaction 12: 2 HO2 => H2O2 + O2 + qf[30] = (sc[7] * sc[7]); + qr[30] = 0.0; + + // reaction 13: H + HO2 => H2 + O2 + qf[31] = sc[3] * sc[7]; + qr[31] = 0.0; + + // reaction 14: 2 HO2 => H2O2 + O2 + qf[32] = (sc[7] * sc[7]); + qr[32] = 0.0; + + // reaction 15: H + HO2 => 2 OH + qf[33] = sc[3] * sc[7]; + qr[33] = 0.0; + + // reaction 16: H2O2 + OH => H2O + HO2 + qf[34] = sc[4] * sc[8]; + qr[34] = 0.0; + + // reaction 18: CH + O2 => HCO + O + qf[35] = sc[6] * sc[9]; + qr[35] = 0.0; + + // reaction 19: CH2 + O2 => CO2 + 2 H + qf[36] = sc[6] * sc[11]; + qr[36] = 0.0; + + // reaction 20: CH2 + O2 => CO + H2O + qf[37] = sc[6] * sc[11]; + qr[37] = 0.0; + + // reaction 21: CH2 + O => CO + 2 H + qf[38] = sc[1] * sc[11]; + qr[38] = 0.0; + + // reaction 22: CH2 + O2 => CH2O + O + qf[39] = sc[6] * sc[11]; + qr[39] = 0.0; + + // reaction 23: CH2 + H => CH + H2 + qf[40] = sc[3] * sc[11]; + qr[40] = 0.0; + + // reaction 24: CH + H2 => CH2 + H + qf[41] = sc[2] * sc[9]; + qr[41] = 0.0; + + // reaction 25: CH2 + OH => CH + H2O + qf[42] = sc[4] * sc[11]; + qr[42] = 0.0; + + // reaction 26: CH + H2O => CH2 + OH + qf[43] = sc[5] * sc[9]; + qr[43] = 0.0; + + // reaction 27: CH2 + O2 => CO2 + H2 + qf[44] = sc[6] * sc[11]; + qr[44] = 0.0; + + // reaction 28: CH2GSG + H => CH + H2 + qf[45] = sc[3] * sc[15]; + qr[45] = 0.0; + + // reaction 31: CH2GSG + H2 => CH3 + H + qf[46] = sc[2] * sc[15]; + qr[46] = 0.0; + + // reaction 32: CH3 + H => CH2GSG + H2 + qf[47] = sc[3] * sc[16]; + qr[47] = 0.0; + + // reaction 33: CH2GSG + O2 => CO + H + OH + qf[48] = sc[6] * sc[15]; + qr[48] = 0.0; + + // reaction 34: CH2GSG + OH => CH2O + H + qf[49] = sc[4] * sc[15]; + qr[49] = 0.0; + + // reaction 35: CH3 + OH => CH2O + H2 + qf[50] = sc[4] * sc[16]; + qr[50] = 0.0; + + // reaction 36: CH3 + OH => CH2GSG + H2O + qf[51] = sc[4] * sc[16]; + qr[51] = 0.0; + + // reaction 37: CH2GSG + H2O => CH3 + OH + qf[52] = sc[5] * sc[15]; + qr[52] = 0.0; + + // reaction 38: CH3 + O => CH2O + H + qf[53] = sc[1] * sc[16]; + qr[53] = 0.0; + + // reaction 39: CH3 + HO2 => CH3O + OH + qf[54] = sc[7] * sc[16]; + qr[54] = 0.0; + + // reaction 40: CH3 + HO2 => CH4 + O2 + qf[55] = sc[7] * sc[16]; + qr[55] = 0.0; + + // reaction 42: CH3 + O2 => CH2O + OH + qf[56] = sc[6] * sc[16]; + qr[56] = 0.0; + + // reaction 44: CH3 + H => CH2 + H2 + qf[57] = sc[3] * sc[16]; + qr[57] = 0.0; + + // reaction 45: CH2 + H2 => CH3 + H + qf[58] = sc[2] * sc[11]; + qr[58] = 0.0; + + // reaction 47: 2 CH3 <=> C2H5 + H + qf[59] = (sc[16] * sc[16]); + qr[59] = sc[3] * sc[21]; + + // reaction 48: CH3 + OH => CH2 + H2O + qf[60] = sc[4] * sc[16]; + qr[60] = 0.0; + + // reaction 49: CH2 + H2O => CH3 + OH + qf[61] = sc[5] * sc[11]; + qr[61] = 0.0; + + // reaction 50: CH4 + O => CH3 + OH + qf[62] = sc[1] * sc[18]; + qr[62] = 0.0; + + // reaction 51: CH4 + H => CH3 + H2 + qf[63] = sc[3] * sc[18]; + qr[63] = 0.0; + + // reaction 52: CH3 + H2 => CH4 + H + qf[64] = sc[2] * sc[16]; + qr[64] = 0.0; + + // reaction 53: CH4 + OH => CH3 + H2O + qf[65] = sc[4] * sc[18]; + qr[65] = 0.0; + + // reaction 54: CH3 + H2O => CH4 + OH + qf[66] = sc[5] * sc[16]; + qr[66] = 0.0; + + // reaction 57: CO + OH => CO2 + H + qf[67] = sc[4] * sc[13]; + qr[67] = 0.0; + + // reaction 58: CO2 + H => CO + OH + qf[68] = sc[3] * sc[12]; + qr[68] = 0.0; + + // reaction 59: HCO + O2 => CO + HO2 + qf[69] = sc[6] * sc[10]; + qr[69] = 0.0; + + // reaction 60: HCO + O => CO2 + H + qf[70] = sc[1] * sc[10]; + qr[70] = 0.0; + + // reaction 61: HCO + OH => CO + H2O + qf[71] = sc[4] * sc[10]; + qr[71] = 0.0; + + // reaction 62: H + HCO => CO + H2 + qf[72] = sc[3] * sc[10]; + qr[72] = 0.0; + + // reaction 63: HCO + O => CO + OH + qf[73] = sc[1] * sc[10]; + qr[73] = 0.0; + + // reaction 65: CH3 + HCO => CH4 + CO + qf[74] = sc[10] * sc[16]; + qr[74] = 0.0; + + // reaction 66: CH2O + OH => H2O + HCO + qf[75] = sc[4] * sc[14]; + qr[75] = 0.0; + + // reaction 67: CH2O + O => HCO + OH + qf[76] = sc[1] * sc[14]; + qr[76] = 0.0; + + // reaction 68: CH2O + H => H2 + HCO + qf[77] = sc[3] * sc[14]; + qr[77] = 0.0; + + // reaction 69: CH2O + CH3 => CH4 + HCO + qf[78] = sc[14] * sc[16]; + qr[78] = 0.0; + + // reaction 70: 2 CH3O => CH2O + CH3OH + qf[79] = (sc[17] * sc[17]); + qr[79] = 0.0; + + // reaction 71: CH3O + O2 => CH2O + HO2 + qf[80] = sc[6] * sc[17]; + qr[80] = 0.0; + + // reaction 73: CH3O + H2 => CH3OH + H + qf[81] = sc[2] * sc[17]; + qr[81] = 0.0; + + // reaction 74: CH3OH + OH => CH3O + H2O + qf[82] = sc[4] * sc[19]; + qr[82] = 0.0; + + // reaction 75: CH2GSG + CO2 => CH2O + CO + qf[83] = sc[12] * sc[15]; + qr[83] = 0.0; + + // reaction 76: H + HOCHO => CO + H2 + OH + qf[84] = sc[3] * sc[23]; + qr[84] = 0.0; + + // reaction 78: HOCHO => HCO + OH + qf[85] = sc[23]; + qr[85] = 0.0; + + // reaction 79: HCO + OH => HOCHO + qf[86] = sc[4] * sc[10]; + qr[86] = 0.0; + + // reaction 81: HOCHO + OH => CO2 + H + H2O + qf[87] = sc[4] * sc[23]; + qr[87] = 0.0; + + // reaction 82: 2 CH3O2 => 2 CH3O + O2 + qf[88] = (sc[24] * sc[24]); + qr[88] = 0.0; + + // reaction 83: CH3 + CH3O2 => 2 CH3O + qf[89] = sc[16] * sc[24]; + qr[89] = 0.0; + + // reaction 84: 2 CH3O2 => CH2O + CH3OH + O2 + qf[90] = (sc[24] * sc[24]); + qr[90] = 0.0; + + // reaction 85: CH3O2 + HO2 => CH3O2H + O2 + qf[91] = sc[7] * sc[24]; + qr[91] = 0.0; + + // reaction 88: CH3O2H => CH3O + OH + qf[92] = sc[25]; + qr[92] = 0.0; + + // reaction 89: C2H2 + O => CH2 + CO + qf[93] = sc[1] * sc[26]; + qr[93] = 0.0; + + // reaction 90: C2H2 + O => H + HCCO + qf[94] = sc[1] * sc[26]; + qr[94] = 0.0; + + // reaction 91: C2H3 + H => C2H2 + H2 + qf[95] = sc[3] * sc[28]; + qr[95] = 0.0; + + // reaction 92: C2H3 + O2 => CH2CHO + O + qf[96] = sc[6] * sc[28]; + qr[96] = 0.0; + + // reaction 93: C2H3 + CH3 => C3H6 + qf[97] = sc[16] * sc[28]; + qr[97] = 0.0; + + // reaction 94: C2H3 + O2 => C2H2 + HO2 + qf[98] = sc[6] * sc[28]; + qr[98] = 0.0; + + // reaction 95: C2H3 + O2 => CH2O + HCO + qf[99] = sc[6] * sc[28]; + qr[99] = 0.0; + + // reaction 97: C2H4 + CH3 => C2H3 + CH4 + qf[100] = sc[16] * sc[31]; + qr[100] = 0.0; + + // reaction 98: C2H4 + O => CH3 + HCO + qf[101] = sc[1] * sc[31]; + qr[101] = 0.0; + + // reaction 99: C2H4 + OH => C2H3 + H2O + qf[102] = sc[4] * sc[31]; + qr[102] = 0.0; + + // reaction 101: C2H4 + O => CH2CHO + H + qf[103] = sc[1] * sc[31]; + qr[103] = 0.0; + + // reaction 102: C2H4 + H => C2H3 + H2 + qf[104] = sc[3] * sc[31]; + qr[104] = 0.0; + + // reaction 103: C2H3 + H2 => C2H4 + H + qf[105] = sc[2] * sc[28]; + qr[105] = 0.0; + + // reaction 104: C2H5 + H => C2H6 + qf[106] = sc[3] * sc[21]; + qr[106] = 0.0; + + // reaction 105: C2H5 + CH3O2 => C2H5O + CH3O + qf[107] = sc[21] * sc[24]; + qr[107] = 0.0; + + // reaction 106: C2H5 + HO2 => C2H5O + OH + qf[108] = sc[7] * sc[21]; + qr[108] = 0.0; + + // reaction 107: C2H5 + O2 => C2H4 + HO2 + qf[109] = sc[6] * sc[21]; + qr[109] = 0.0; + + // reaction 108: C2H6 + O => C2H5 + OH + qf[110] = sc[1] * sc[20]; + qr[110] = 0.0; + + // reaction 109: C2H6 + OH => C2H5 + H2O + qf[111] = sc[4] * sc[20]; + qr[111] = 0.0; + + // reaction 110: C2H6 + H => C2H5 + H2 + qf[112] = sc[3] * sc[20]; + qr[112] = 0.0; + + // reaction 111: HCCO + O => 2 CO + H + qf[113] = sc[1] * sc[27]; + qr[113] = 0.0; + + // reaction 112: HCCO + OH => 2 HCO + qf[114] = sc[4] * sc[27]; + qr[114] = 0.0; + + // reaction 113: HCCO + O2 => CO2 + HCO + qf[115] = sc[6] * sc[27]; + qr[115] = 0.0; + + // reaction 114: H + HCCO => CH2GSG + CO + qf[116] = sc[3] * sc[27]; + qr[116] = 0.0; + + // reaction 115: CH2GSG + CO => H + HCCO + qf[117] = sc[13] * sc[15]; + qr[117] = 0.0; + + // reaction 116: CH2CO + O => HCCO + OH + qf[118] = sc[1] * sc[22]; + qr[118] = 0.0; + + // reaction 117: CH2CO + H => H2 + HCCO + qf[119] = sc[3] * sc[22]; + qr[119] = 0.0; + + // reaction 118: H2 + HCCO => CH2CO + H + qf[120] = sc[2] * sc[27]; + qr[120] = 0.0; + + // reaction 119: CH2CO + H => CH3 + CO + qf[121] = sc[3] * sc[22]; + qr[121] = 0.0; + + // reaction 120: CH2CO + O => CH2 + CO2 + qf[122] = sc[1] * sc[22]; + qr[122] = 0.0; + + // reaction 121: CH2CO + OH => H2O + HCCO + qf[123] = sc[4] * sc[22]; + qr[123] = 0.0; + + // reaction 122: CH2CHO + O2 => CH2O + CO + OH + qf[124] = sc[6] * sc[29]; + qr[124] = 0.0; + + // reaction 123: CH2CHO => CH2CO + H + qf[125] = sc[29]; + qr[125] = 0.0; + + // reaction 124: CH2CO + H => CH2CHO + qf[126] = sc[3] * sc[22]; + qr[126] = 0.0; + + // reaction 127: C2H5O2 => C2H5 + O2 + qf[127] = sc[34]; + qr[127] = 0.0; + + // reaction 128: C2H5 + O2 => C2H5O2 + qf[128] = sc[6] * sc[21]; + qr[128] = 0.0; + + // reaction 129: C2H5O2 => C2H4 + HO2 + qf[129] = sc[34]; + qr[129] = 0.0; + + // reaction 130: C3H2 + O2 => CO + H + HCCO + qf[130] = sc[6] * sc[35]; + qr[130] = 0.0; + + // reaction 131: C3H2 + OH => C2H2 + HCO + qf[131] = sc[4] * sc[35]; + qr[131] = 0.0; + + // reaction 132: C3H3 + O2 => CH2CO + HCO + qf[132] = sc[6] * sc[36]; + qr[132] = 0.0; + + // reaction 133: C3H3 + HO2 => C3H4XA + O2 + qf[133] = sc[7] * sc[36]; + qr[133] = 0.0; + + // reaction 134: C3H3 + H => C3H2 + H2 + qf[134] = sc[3] * sc[36]; + qr[134] = 0.0; + + // reaction 135: C3H3 + OH => C3H2 + H2O + qf[135] = sc[4] * sc[36]; + qr[135] = 0.0; + + // reaction 136: C3H2 + H2O => C3H3 + OH + qf[136] = sc[5] * sc[35]; + qr[136] = 0.0; + + // reaction 137: C3H4XA + H => C3H3 + H2 + qf[137] = sc[3] * sc[37]; + qr[137] = 0.0; + + // reaction 138: C3H4XA + OH => C3H3 + H2O + qf[138] = sc[4] * sc[37]; + qr[138] = 0.0; + + // reaction 139: C3H4XA + O => C2H4 + CO + qf[139] = sc[1] * sc[37]; + qr[139] = 0.0; + + // reaction 140: C3H5XA + H => C3H4XA + H2 + qf[140] = sc[3] * sc[38]; + qr[140] = 0.0; + + // reaction 141: C3H5XA + HO2 => C3H6 + O2 + qf[141] = sc[7] * sc[38]; + qr[141] = 0.0; + + // reaction 142: C3H5XA + H => C3H6 + qf[142] = sc[3] * sc[38]; + qr[142] = 0.0; + + // reaction 143: C3H5XA => C2H2 + CH3 + qf[143] = sc[38]; + qr[143] = 0.0; + + // reaction 144: C3H5XA => C3H4XA + H + qf[144] = sc[38]; + qr[144] = 0.0; + + // reaction 145: C3H4XA + H => C3H5XA + qf[145] = sc[3] * sc[37]; + qr[145] = 0.0; + + // reaction 146: C3H5XA + CH2O => C3H6 + HCO + qf[146] = sc[14] * sc[38]; + qr[146] = 0.0; + + // reaction 147: 2 C3H5XA => C3H4XA + C3H6 + qf[147] = (sc[38] * sc[38]); + qr[147] = 0.0; + + // reaction 148: C3H6 + H => C2H4 + CH3 + qf[148] = sc[3] * sc[30]; + qr[148] = 0.0; + + // reaction 149: C3H6 + H => C3H5XA + H2 + qf[149] = sc[3] * sc[30]; + qr[149] = 0.0; + + // reaction 150: C3H6 + O => C2H5 + HCO + qf[150] = sc[1] * sc[30]; + qr[150] = 0.0; + + // reaction 151: C3H6 + O => C3H5XA + OH + qf[151] = sc[1] * sc[30]; + qr[151] = 0.0; + + // reaction 152: C3H6 + O => CH2CO + CH3 + H + qf[152] = sc[1] * sc[30]; + qr[152] = 0.0; + + // reaction 153: C3H6 + OH => C3H5XA + H2O + qf[153] = sc[4] * sc[30]; + qr[153] = 0.0; + + // reaction 154: NXC3H7 + O2 => C3H6 + HO2 + qf[154] = sc[6] * sc[39]; + qr[154] = 0.0; + + // reaction 155: NXC3H7 => C2H4 + CH3 + qf[155] = sc[39]; + qr[155] = 0.0; + + // reaction 156: C2H4 + CH3 => NXC3H7 + qf[156] = sc[16] * sc[31]; + qr[156] = 0.0; + + // reaction 157: NXC3H7 => C3H6 + H + qf[157] = sc[39]; + qr[157] = 0.0; + + // reaction 158: C3H6 + H => NXC3H7 + qf[158] = sc[3] * sc[30]; + qr[158] = 0.0; + + // reaction 159: NXC3H7O2 => NXC3H7 + O2 + qf[159] = sc[40]; + qr[159] = 0.0; + + // reaction 160: NXC3H7 + O2 => NXC3H7O2 + qf[160] = sc[6] * sc[39]; + qr[160] = 0.0; + + // reaction 161: C4H6 => 2 C2H3 + qf[161] = sc[41]; + qr[161] = 0.0; + + // reaction 162: 2 C2H3 => C4H6 + qf[162] = (sc[28] * sc[28]); + qr[162] = 0.0; + + // reaction 163: C4H6 + OH => C3H5XA + CH2O + qf[163] = sc[4] * sc[41]; + qr[163] = 0.0; + + // reaction 164: C4H6 + OH => C2H5 + CH2CO + qf[164] = sc[4] * sc[41]; + qr[164] = 0.0; + + // reaction 165: C4H6 + O => C2H4 + CH2CO + qf[165] = sc[1] * sc[41]; + qr[165] = 0.0; + + // reaction 166: C4H6 + H => C2H3 + C2H4 + qf[166] = sc[3] * sc[41]; + qr[166] = 0.0; + + // reaction 167: C4H6 + O => C3H4XA + CH2O + qf[167] = sc[1] * sc[41]; + qr[167] = 0.0; + + // reaction 168: C4H7 + H => C4H8X1 + qf[168] = sc[3] * sc[42]; + qr[168] = 0.0; + + // reaction 169: C3H5XA + C4H7 => C3H6 + C4H6 + qf[169] = sc[38] * sc[42]; + qr[169] = 0.0; + + // reaction 170: C2H5 + C4H7 => C2H6 + C4H6 + qf[170] = sc[21] * sc[42]; + qr[170] = 0.0; + + // reaction 171: C4H7 => C4H6 + H + qf[171] = sc[42]; + qr[171] = 0.0; + + // reaction 172: C4H6 + H => C4H7 + qf[172] = sc[3] * sc[41]; + qr[172] = 0.0; + + // reaction 173: C4H7 + CH3 => C4H6 + CH4 + qf[173] = sc[16] * sc[42]; + qr[173] = 0.0; + + // reaction 174: C4H7 + HO2 => C4H8X1 + O2 + qf[174] = sc[7] * sc[42]; + qr[174] = 0.0; + + // reaction 175: C4H7 + O2 => C4H6 + HO2 + qf[175] = sc[6] * sc[42]; + qr[175] = 0.0; + + // reaction 176: C4H7 => C2H3 + C2H4 + qf[176] = sc[42]; + qr[176] = 0.0; + + // reaction 177: C4H7 + H => C4H6 + H2 + qf[177] = sc[3] * sc[42]; + qr[177] = 0.0; + + // reaction 178: C4H8X1 + H => C4H7 + H2 + qf[178] = sc[3] * sc[43]; + qr[178] = 0.0; + + // reaction 179: C4H8X1 + OH => CH2O + NXC3H7 + qf[179] = sc[4] * sc[43]; + qr[179] = 0.0; + + // reaction 180: C4H8X1 + OH => C2H6 + CH3CO + qf[180] = sc[4] * sc[43]; + qr[180] = 0.0; + + // reaction 181: C4H8X1 + O => C2H5 + CH3CO + qf[181] = sc[1] * sc[43]; + qr[181] = 0.0; + + // reaction 182: C4H8X1 + O => C3H6 + CH2O + qf[182] = sc[1] * sc[43]; + qr[182] = 0.0; + + // reaction 183: C4H8X1 + OH => C4H7 + H2O + qf[183] = sc[4] * sc[43]; + qr[183] = 0.0; + + // reaction 184: C4H8X1 => C3H5XA + CH3 + qf[184] = sc[43]; + qr[184] = 0.0; + + // reaction 185: C3H5XA + CH3 => C4H8X1 + qf[185] = sc[16] * sc[38]; + qr[185] = 0.0; + + // reaction 186: PXC4H9 => C4H8X1 + H + qf[186] = sc[44]; + qr[186] = 0.0; + + // reaction 187: C4H8X1 + H => PXC4H9 + qf[187] = sc[3] * sc[43]; + qr[187] = 0.0; + + // reaction 188: PXC4H9 => C2H4 + C2H5 + qf[188] = sc[44]; + qr[188] = 0.0; - // reference concentration: P_atm / (RT) in inverse mol/m^3 - const amrex::Real refC = 101325 / 8.31446 * invT; - const amrex::Real refCinv = 1 / refC; + // reaction 189: PXC4H9O2 => O2 + PXC4H9 + qf[189] = sc[45]; + qr[189] = 0.0; - for (int i = 0; i < 52; ++i) { - wdot[i] = 0.0; - } + // reaction 190: O2 + PXC4H9 => PXC4H9O2 + qf[190] = sc[6] * sc[44]; + qr[190] = 0.0; - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 52; ++i) { - mixture += sc[i]; - } + // reaction 191: C5H9 => C4H6 + CH3 + qf[191] = sc[46]; + qr[191] = 0.0; - // compute the Gibbs free energy - amrex::Real g_RT[52]; - gibbs(g_RT, T); + // reaction 192: C5H9 => C2H4 + C3H5XA + qf[192] = sc[46]; + qr[192] = 0.0; - { - // reaction 7: H + O2 (+M) => HO2 (+M) - const amrex::Real k_f = 1475000 * exp((0.6) * logT); - amrex::Real Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + - (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + - (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + - (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + - (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real redP = - Corr / k_f * 35000 * exp(-0.41 * logT - -561.549541704803 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(0.0 + 0.5 * exp(-T * 1e-30) + exp(-1e+100 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[3] * sc[6]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[3] + g_RT[6] - g_RT[7])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] -= qdot; - wdot[7] += qdot; - } + // reaction 193: C5H10X1 + OH => C5H9 + H2O + qf[193] = sc[4] * sc[47]; + qr[193] = 0.0; - { - // reaction 17: H2O2 (+M) => 2 OH (+M) - const amrex::Real k_f = - 1.324e+20 * exp((-1.538) * logT - (26393.3769662915) * invT); - amrex::Real Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + - (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + - (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + - (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + - (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real redP = - Corr / k_f * 3.258e+30 * exp(-5.798 * logT - 27424.4679145253 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.53 * exp(-T * 0.01) + 0.47 * exp(-T * 0.0005) + exp(-1e+15 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[8]); - const amrex::Real qr = - Corr * k_f * exp(-(-2.000000 * g_RT[4] + g_RT[8])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[4] += 2.000000 * qdot; - wdot[8] -= qdot; - } + // reaction 194: C5H10X1 + H => C5H9 + H2 + qf[194] = sc[3] * sc[47]; + qr[194] = 0.0; - { - // reaction 41: CH3 + OH (+M) => CH3OH (+M) - const amrex::Real k_f = - 83430 * exp((0.797) * logT - (-900.234486458011) * invT); - amrex::Real Corr = mixture + sc[2] + (5) * sc[5] + (-1) * sc[9] + sc[12] + - (0.5) * sc[13] + (-1) * sc[15] + sc[18] + (2) * sc[20] + - (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + - (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + - (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real redP = - Corr / k_f * 1.295e+27 * exp(-6.553 * logT - 976.844191660122 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.586 * exp(-T * 0.003584229390681) + - 0.414 * exp(-T * 0.000183183733284484) + exp(-1e+100 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[4] * sc[16]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[4] + g_RT[16] - g_RT[19])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[16] -= qdot; - wdot[19] += qdot; - } + // reaction 195: C5H10X1 => C2H5 + C3H5XA + qf[195] = sc[47]; + qr[195] = 0.0; - { - // reaction 43: CH3 + H (+M) => CH4 (+M) - const amrex::Real k_f = 2138000000 * exp((-0.4) * logT); - amrex::Real Corr = mixture + sc[2] + (4) * sc[5] + (-1) * sc[9] + - (2) * sc[12] + sc[13] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + - (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + - (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real redP = - Corr / k_f * 3.31e+18 * exp(-4 * logT - 1060.79582801632 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10(0.0 + 0.0 + exp(-40 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[3] * sc[16]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[3] + g_RT[16] - g_RT[18])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[16] -= qdot; - wdot[18] += qdot; - } + // reaction 196: C2H5 + C3H5XA => C5H10X1 + qf[196] = sc[21] * sc[38]; + qr[196] = 0.0; - { - // reaction 46: 2 CH3 (+M) => C2H6 (+M) - const amrex::Real k_f = - 92140000000 * exp((-1.17) * logT - (319.925027452009) * invT); - amrex::Real Corr = mixture + sc[2] + (4) * sc[5] + (-1) * sc[9] + - (2) * sc[12] + sc[13] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + - (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + - (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real redP = - Corr / k_f * 1.135e+24 * exp(-5.246 * logT - 858.019640363653 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.595 * exp(-T * 0.000892857142857143) + - 0.405 * exp(-T * 0.014367816091954) + exp(-1e+15 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[16] * sc[16])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[16] - g_RT[20])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[16] -= 2.000000 * qdot; - wdot[20] += qdot; - } + // reaction 197: C5H10X1 + O => C5H9 + OH + qf[197] = sc[1] * sc[47]; + qr[197] = 0.0; - { - // reaction 55: CH2 + CO (+M) => CH2CO (+M) - const amrex::Real k_f = - 0.5919 * exp((1.783) * logT - (-4419.62113942974) * invT); - amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + - (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + - (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real redP = - Corr / k_f * 7.103e-06 * exp(1.783 * logT - -10312.2128135031 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 1e-07) + exp(-10000000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[11] * sc[13]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[11] + g_RT[13] - g_RT[22])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[13] -= qdot; - wdot[22] += qdot; - } + // reaction 198: C5H11X1 => C2H5 + C3H6 + qf[198] = sc[48]; + qr[198] = 0.0; + + // reaction 199: C5H11X1 => C2H4 + NXC3H7 + qf[199] = sc[48]; + qr[199] = 0.0; + + // reaction 200: C5H11X1 <=> C5H10X1 + H + qf[200] = sc[48]; + qr[200] = sc[3] * sc[47]; + + // reaction 201: C6H12X1 => C3H5XA + NXC3H7 + qf[201] = sc[49]; + qr[201] = 0.0; + + // reaction 202: C6H12X1 + OH => C5H11X1 + CH2O + qf[202] = sc[4] * sc[49]; + qr[202] = 0.0; + + // reaction 203: C7H15X2 => C6H12X1 + CH3 + qf[203] = sc[50]; + qr[203] = 0.0; + + // reaction 204: C7H15X2 => C3H6 + PXC4H9 + qf[204] = sc[50]; + qr[204] = 0.0; + + // reaction 205: C7H15X2 => C4H8X1 + NXC3H7 + qf[205] = sc[50]; + qr[205] = 0.0; + + // reaction 206: C7H15X2 => C2H4 + C5H11X1 + qf[206] = sc[50]; + qr[206] = 0.0; + + // reaction 207: C7H15X2 => C2H5 + C5H10X1 + qf[207] = sc[50]; + qr[207] = 0.0; - { - // reaction 56: CO + O (+M) => CO2 (+M) - const amrex::Real k_f = 18000 * exp(-(1199.70878861172) * invT); - amrex::Real Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + - (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + - (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + - (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + - (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real redP = - Corr / k_f * 1350000000000 * exp(-2.788 * logT - 2108.96594988761 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 1e-07) + exp(-10000000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[13]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] - g_RT[12] + g_RT[13])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[12] += qdot; - wdot[13] -= qdot; - } + // reaction 208: C7H15X2 + HO2 => NXC7H16 + O2 + qf[208] = sc[7] * sc[50]; + qr[208] = 0.0; - { - // reaction 72: CH3O (+M) => CH2O + H (+M) - const amrex::Real k_f = 54500000000000 * exp(-(6793.42498836372) * invT); - amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + - (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + - (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real redP = - Corr / k_f * 2.344e+19 * exp(-2.7 * logT - 15398.3796519578 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 1e-07) + exp(-10000000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[17]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[3] - g_RT[14] + g_RT[17])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[14] += qdot; - wdot[17] -= qdot; - } + // reaction 209: CH3O2 + NXC7H16 => C7H15X2 + CH3O2H + qf[209] = sc[24] * sc[51]; + qr[209] = 0.0; - { - // reaction 96: C2H3 (+M) => C2H2 + H (+M) - const amrex::Real k_f = - 16060000000 * exp((1.028) * logT - (20382.0815129214) * invT); - amrex::Real Corr = mixture + sc[2] + (4) * sc[5] + (-1) * sc[9] + - (2) * sc[12] + sc[13] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + - (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + - (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real redP = - Corr / k_f * 1.164e+33 * exp(-6.821 * logT - 22388.9297048172 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(0.0 + 1 * exp(-T * 0.00148148148148148) + exp(-1e+15 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[28]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[3] - g_RT[26] + g_RT[28])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[26] += qdot; - wdot[28] -= qdot; - } + // reaction 210: H + NXC7H16 => C7H15X2 + H2 + qf[210] = sc[3] * sc[51]; + qr[210] = 0.0; - { - // reaction 100: C2H4 + H (+M) <=> C2H5 (+M) - const amrex::Real k_f = - 1081000 * exp((0.45) * logT - (916.830572096251) * invT); - amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + - (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + - (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real redP = - Corr / k_f * 1.112e+22 * exp(-5 * logT - 2238.25740783281 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(0.0 + 1 * exp(-T * 0.0105263157894737) + exp(-200 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[3] * sc[31]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[3] - g_RT[21] + g_RT[31])) * (refC) * (sc[21]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[21] += qdot; - wdot[31] -= qdot; - } + // reaction 211: NXC7H16 => NXC3H7 + PXC4H9 + qf[211] = sc[51]; + qr[211] = 0.0; - { - // reaction 125: CH3CO (+M) => CH3 + CO (+M) - const amrex::Real k_f = 3000000000000 * exp(-(8413.72729842167) * invT); - amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + - (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + - (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + - (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real redP = - Corr / k_f * 1200000000 * exp(-6300.31291320835 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 1e-07) + exp(-10000000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[33]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[13] - g_RT[16] + g_RT[33])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[13] += qdot; - wdot[16] += qdot; - wdot[33] -= qdot; - } + // reaction 212: HO2 + NXC7H16 => C7H15X2 + H2O2 + qf[212] = sc[7] * sc[51]; + qr[212] = 0.0; - { - // reaction 4: H + OH + M => H2O + M - const amrex::Real k_f = 22500000000 * exp((-2) * logT); - const amrex::Real Corr = - mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + (2.8) * sc[12] + - (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + (-1) * sc[29] + - (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + - (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real qf = Corr * k_f * (sc[3] * sc[4]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[3] + g_RT[4] - g_RT[5])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - } + // reaction 213: NXC7H16 => C2H5 + C5H11X1 + qf[213] = sc[51]; + qr[213] = 0.0; - { - // reaction 29: CH2GSG + M => CH2 + M - const amrex::Real k_f = 10000000; - const amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + - (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + - (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + - (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real qf = Corr * k_f * (sc[15]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[11] + g_RT[15])) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[15] -= qdot; - } + // reaction 214: CH3O + NXC7H16 => C7H15X2 + CH3OH + qf[214] = sc[17] * sc[51]; + qr[214] = 0.0; - { - // reaction 30: CH2 + M => CH2GSG + M - const amrex::Real k_f = - 7161000000 * exp((-0.89) * logT - (5751.75139364797) * invT); - const amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + - (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + - (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + - (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real qf = Corr * k_f * (sc[11]); - const amrex::Real qr = Corr * k_f * exp(-(g_RT[11] - g_RT[15])) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[15] += qdot; + // reaction 215: NXC7H16 + O => C7H15X2 + OH + qf[215] = sc[1] * sc[51]; + qr[215] = 0.0; + + // reaction 216: NXC7H16 + OH => C7H15X2 + H2O + qf[216] = sc[4] * sc[51]; + qr[216] = 0.0; + + // reaction 217: CH3 + NXC7H16 => C7H15X2 + CH4 + qf[217] = sc[16] * sc[51]; + qr[217] = 0.0; + + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 52; ++i) { + mixture += sc[i]; } - { - // reaction 64: HCO + M => CO + H + M - const amrex::Real k_f = - 186000000000 * exp((-1) * logT - (8554.68331868023) * invT); - const amrex::Real Corr = - mixture + (1.5) * sc[2] + (5) * sc[5] + (-1) * sc[9] + (2.8) * sc[12] + - (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + (-1) * sc[29] + - (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + - (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real qf = Corr * k_f * (sc[10]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[3] + g_RT[10] - g_RT[13])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[10] -= qdot; - wdot[13] += qdot; - } + // compute the Gibbs free energy + amrex::Real g_RT[52]; + gibbs(g_RT, T); + + // reference concentration: P_atm / (RT) in inverse mol/m^3 + amrex::Real refC = 101325 / 8.31446 * invT; + amrex::Real refCinv = 1 / refC; + + // Evaluate the kfs + amrex::Real k_f, Corr; + amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; + + // reaction 0: H2 + O => H + OH + k_f = 0.0508 * exp((2.67) * logT - (3166.2744864099) * invT); + qf[20] *= k_f; + qr[20] *= k_f * exp(-(g_RT[1] + g_RT[2] - g_RT[3] - g_RT[4])); + // reaction 1: H + OH => H2 + O + k_f = 0.02231 * exp((2.67) * logT - (2111.97015338246) * invT); + qf[21] *= k_f; + qr[21] *= k_f * exp(-(-g_RT[1] - g_RT[2] + g_RT[3] + g_RT[4])); + // reaction 2: H2 + OH => H + H2O + k_f = 216 * exp((1.51) * logT - (1726.01806721021) * invT); + qf[22] *= k_f; + qr[22] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[4] - g_RT[5])); + // reaction 3: H + H2O => H2 + OH + k_f = 935.2 * exp((1.51) * logT - (9349.8008758183) * invT); + qf[23] *= k_f; + qr[23] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[4] + g_RT[5])); + // reaction 4: H + OH + M => H2O + M + k_f = 22500000000 * exp((-2) * logT); + Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + + (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + qf[11] *= Corr * k_f; + qr[11] *= Corr * k_f * exp(-(g_RT[3] + g_RT[4] - g_RT[5])) * (refC); + // reaction 5: H2O + O => 2 OH + k_f = 2.97 * exp((2.02) * logT - (6743.15364344982) * invT); + qf[24] *= k_f; + qr[24] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[4] + g_RT[5])); + // reaction 6: 2 OH => H2O + O + k_f = 0.3013 * exp((2.02) * logT - (-1937.33384168159) * invT); + qf[25] *= k_f; + qr[25] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[4] - g_RT[5])); + // reaction 7: H + O2 (+M) => HO2 (+M) + k_f = 1475000 * exp((0.6) * logT); + Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + + (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + redP = Corr / k_f * 35000 * exp(-0.41 * logT - (-561.549541704803) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(0.0 + 0.5 * exp(-T * 1e-30) + exp(-1e+100 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[0] *= Corr * k_f; + qr[0] *= Corr * k_f * exp(-(g_RT[3] + g_RT[6] - g_RT[7])) * (refC); + // reaction 8: H + O2 => O + OH + k_f = 197000000 * exp(-(8323.15836291014) * invT); + qf[26] *= k_f; + qr[26] *= k_f * exp(-(-g_RT[1] + g_RT[3] - g_RT[4] + g_RT[6])); + // reaction 9: O + OH => H + O2 + k_f = 15550000 * exp(-(213.841922133716) * invT); + qf[27] *= k_f; + qr[27] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[4] - g_RT[6])); + // reaction 10: HO2 + OH => H2O + O2 + k_f = 28900000 * exp(-(-251.60833290236) * invT); + qf[28] *= k_f; + qr[28] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); + // reaction 11: HO2 + O => O2 + OH + k_f = 32500000; + qf[29] *= k_f; + qr[29] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[6] + g_RT[7])); + // reaction 12: 2 HO2 => H2O2 + O2 + k_f = 420000000 * exp(-(6028.49539900728) * invT); + qf[30] *= k_f; + qr[30] *= k_f * exp(-(-g_RT[6] + 2.000000 * g_RT[7] - g_RT[8])); + // reaction 13: H + HO2 => H2 + O2 + k_f = 16600000 * exp(-(412.652762459844) * invT); + qf[31] *= k_f; + qr[31] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[6] + g_RT[7])); + // reaction 14: 2 HO2 => H2O2 + O2 + k_f = 130000 * exp(-(-819.770141595837) * invT); + qf[32] *= k_f; + qr[32] *= k_f * exp(-(-g_RT[6] + 2.000000 * g_RT[7] - g_RT[8])); + // reaction 15: H + HO2 => 2 OH + k_f = 70800000 * exp(-(150.939838908126) * invT); + qf[33] *= k_f; + qr[33] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[4] + g_RT[7])); + // reaction 16: H2O2 + OH => H2O + HO2 + k_f = 580000000 * exp(-(4810.74629292646) * invT); + qf[34] *= k_f; + qr[34] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[8])); + // reaction 17: H2O2 (+M) => 2 OH (+M) + k_f = 1.324e+20 * exp((-1.538) * logT - (26393.3769662915) * invT); + Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + + (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + redP = + Corr / k_f * 3.258e+30 * exp(-5.798 * logT - (27424.4679145253) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.53) * exp(-T * 0.01) + 0.47 * exp(-T * 0.0005) + exp(-1e+15 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[1] *= Corr * k_f; + qr[1] *= Corr * k_f * exp(-(-2.000000 * g_RT[4] + g_RT[8])) * (refCinv); + // reaction 18: CH + O2 => HCO + O + k_f = 33000000; + qf[35] *= k_f; + qr[35] *= k_f * exp(-(-g_RT[1] + g_RT[6] + g_RT[9] - g_RT[10])); + // reaction 19: CH2 + O2 => CO2 + 2 H + k_f = 3.29e+15 * exp((-3.3) * logT - (1443.26062269454) * invT); + qf[36] *= k_f; + qr[36] *= k_f * exp(-(-2.000000 * g_RT[3] + g_RT[6] + g_RT[11] - g_RT[12])) * + (refCinv); + // reaction 20: CH2 + O2 => CO + H2O + k_f = 72800000000000 * exp((-2.54) * logT - (910.334044940712) * invT); + qf[37] *= k_f; + qr[37] *= k_f * exp(-(-g_RT[5] + g_RT[6] + g_RT[11] - g_RT[13])); + // reaction 21: CH2 + O => CO + 2 H + k_f = 50000000; + qf[38] *= k_f; + qr[38] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[3] + g_RT[11] - g_RT[13])) * + (refCinv); + // reaction 22: CH2 + O2 => CH2O + O + k_f = 3.29e+15 * exp((-3.3) * logT - (1443.26062269454) * invT); + qf[39] *= k_f; + qr[39] *= k_f * exp(-(-g_RT[1] + g_RT[6] + g_RT[11] - g_RT[14])); + // reaction 23: CH2 + H => CH + H2 + k_f = 1000000000000 * exp((-1.56) * logT); + qf[40] *= k_f; + qr[40] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[9] + g_RT[11])); + // reaction 24: CH + H2 => CH2 + H + k_f = 702600000000 * exp((-1.56) * logT - (1504.59770208948) * invT); + qf[41] *= k_f; + qr[41] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[9] - g_RT[11])); + // reaction 25: CH2 + OH => CH + H2O + k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); + qf[42] *= k_f; + qr[42] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[9] + g_RT[11])); + // reaction 26: CH + H2O => CH2 + OH + k_f = 34.37 * exp((2) * logT - (10638.0305081117) * invT); + qf[43] *= k_f; + qr[43] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[9] - g_RT[11])); + // reaction 27: CH2 + O2 => CO2 + H2 + k_f = 1.01e+15 * exp((-3.3) * logT - (758.795378200279) * invT); + qf[44] *= k_f; + qr[44] *= k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[11] - g_RT[12])); + // reaction 28: CH2GSG + H => CH + H2 + k_f = 30000000; + qf[45] *= k_f; + qr[45] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[9] + g_RT[15])); + // reaction 29: CH2GSG + M => CH2 + M + k_f = 10000000; + Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + qf[12] *= Corr * k_f; + qr[12] *= Corr * k_f * exp(-(-g_RT[11] + g_RT[15])); + // reaction 30: CH2 + M => CH2GSG + M + k_f = 7161000000 * exp((-0.89) * logT - (5751.75139364797) * invT); + Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + qf[13] *= Corr * k_f; + qr[13] *= Corr * k_f * exp(-(g_RT[11] - g_RT[15])); + // reaction 31: CH2GSG + H2 => CH3 + H + k_f = 70000000; + qf[46] *= k_f; + qr[46] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[15] - g_RT[16])); + // reaction 32: CH3 + H => CH2GSG + H2 + k_f = 248200000000 * exp((-0.89) * logT - (8116.89488376345) * invT); + qf[47] *= k_f; + qr[47] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[15] + g_RT[16])); + // reaction 33: CH2GSG + O2 => CO + H + OH + k_f = 70000000; + qf[48] *= k_f; + qr[48] *= k_f * exp(-(-g_RT[3] - g_RT[4] + g_RT[6] - g_RT[13] + g_RT[15])) * + (refCinv); + // reaction 34: CH2GSG + OH => CH2O + H + k_f = 30000000; + qf[49] *= k_f; + qr[49] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[14] + g_RT[15])); + // reaction 35: CH3 + OH => CH2O + H2 + k_f = 22500000 * exp(-(2163.806502127) * invT); + qf[50] *= k_f; + qr[50] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[14] + g_RT[16])); + // reaction 36: CH3 + OH => CH2GSG + H2O + k_f = 26500000 * exp(-(1100.00647061583) * invT); + qf[51] *= k_f; + qr[51] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[15] + g_RT[16])); + // reaction 37: CH2GSG + H2O => CH3 + OH + k_f = 32360 * exp((0.89) * logT - (609.415510956148) * invT); + qf[52] *= k_f; + qr[52] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[15] - g_RT[16])); + // reaction 38: CH3 + O => CH2O + H + k_f = 80000000; + qf[53] *= k_f; + qr[53] *= k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[14] + g_RT[16])); + // reaction 39: CH3 + HO2 => CH3O + OH + k_f = 11000000; + qf[54] *= k_f; + qr[54] *= k_f * exp(-(-g_RT[4] + g_RT[7] + g_RT[16] - g_RT[17])); + // reaction 40: CH3 + HO2 => CH4 + O2 + k_f = 3600000; + qf[55] *= k_f; + qr[55] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[16] - g_RT[18])); + // reaction 41: CH3 + OH (+M) => CH3OH (+M) + k_f = 83430 * exp((0.797) * logT - (-900.234486458011) * invT); + Corr = mixture + sc[2] + (5) * sc[5] + (-1) * sc[9] + sc[12] + + (0.5) * sc[13] + (-1) * sc[15] + sc[18] + (2) * sc[20] + + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + + (-1) * sc[50]; + redP = + Corr / k_f * 1.295e+27 * exp(-6.553 * logT - (976.844191660122) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.586) * exp(-T * 0.003584229390681) + + 0.414 * exp(-T * 0.000183183733284484) + exp(-1e+100 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[2] *= Corr * k_f; + qr[2] *= Corr * k_f * exp(-(g_RT[4] + g_RT[16] - g_RT[19])) * (refC); + // reaction 42: CH3 + O2 => CH2O + OH + k_f = 747000 * exp(-(7170.83748771726) * invT); + qf[56] *= k_f; + qr[56] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[14] + g_RT[16])); + // reaction 43: CH3 + H (+M) => CH4 (+M) + k_f = 2138000000 * exp((-0.4) * logT); + Corr = mixture + sc[2] + (4) * sc[5] + (-1) * sc[9] + (2) * sc[12] + sc[13] + + (-1) * sc[15] + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + + (-1) * sc[48] + (-1) * sc[50]; + redP = Corr / k_f * 3.31e+18 * exp(-4 * logT - (1060.79582801632) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(0.0 + 0.0 + exp(-40 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[3] *= Corr * k_f; + qr[3] *= Corr * k_f * exp(-(g_RT[3] + g_RT[16] - g_RT[18])) * (refC); + // reaction 44: CH3 + H => CH2 + H2 + k_f = 90000000 * exp(-(7598.52133198469) * invT); + qf[57] *= k_f; + qr[57] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[11] + g_RT[16])); + // reaction 45: CH2 + H2 => CH3 + H + k_f = 18180000 * exp(-(5233.50364603566) * invT); + qf[58] *= k_f; + qr[58] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[11] - g_RT[16])); + // reaction 46: 2 CH3 (+M) => C2H6 (+M) + k_f = 92140000000 * exp((-1.17) * logT - (319.925027452009) * invT); + Corr = mixture + sc[2] + (4) * sc[5] + (-1) * sc[9] + (2) * sc[12] + sc[13] + + (-1) * sc[15] + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + + (-1) * sc[48] + (-1) * sc[50]; + redP = + Corr / k_f * 1.135e+24 * exp(-5.246 * logT - (858.019640363653) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.595) * exp(-T * 0.000892857142857143) + + 0.405 * exp(-T * 0.014367816091954) + exp(-1e+15 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[4] *= Corr * k_f; + qr[4] *= Corr * k_f * exp(-(2.000000 * g_RT[16] - g_RT[20])) * (refC); + // reaction 47: 2 CH3 <=> C2H5 + H + k_f = 6840000 * exp((0.1) * logT - (5334.04633586345) * invT); + qf[59] *= k_f; + qr[59] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[16] - g_RT[21])); + // reaction 48: CH3 + OH => CH2 + H2O + k_f = 3 * exp((2) * logT - (1258.0416645118) * invT); + qf[60] *= k_f; + qr[60] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[16])); + // reaction 49: CH2 + H2O => CH3 + OH + k_f = 2.623 * exp((2) * logT - (6521.73327832909) * invT); + qf[61] *= k_f; + qr[61] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[11] - g_RT[16])); + // reaction 50: CH4 + O => CH3 + OH + k_f = 3150000 * exp((0.5) * logT - (5178.05420163064) * invT); + qf[62] *= k_f; + qr[62] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[16] + g_RT[18])); + // reaction 51: CH4 + H => CH3 + H2 + k_f = 0.01727 * exp((3) * logT - (4138.42869874472) * invT); + qf[63] *= k_f; + qr[63] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[16] + g_RT[18])); + // reaction 52: CH3 + H2 => CH4 + H + k_f = 0.000661 * exp((3) * logT - (3896.91992432507) * invT); + qf[64] *= k_f; + qr[64] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[16] - g_RT[18])); + // reaction 53: CH4 + OH => CH3 + H2O + k_f = 0.193 * exp((2.4) * logT - (1059.83468418464) * invT); + qf[65] *= k_f; + qr[65] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[16] + g_RT[18])); + // reaction 54: CH3 + H2O => CH4 + OH + k_f = 0.03199 * exp((2.4) * logT - (8444.03100603644) * invT); + qf[66] *= k_f; + qr[66] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[16] - g_RT[18])); + // reaction 55: CH2 + CO (+M) => CH2CO (+M) + k_f = 0.5919 * exp((1.783) * logT - (-4419.62113942974) * invT); + Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + redP = + Corr / k_f * 7.103e-06 * exp(1.783 * logT - (-10312.2128135031) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 1e-07) + exp(-10000000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[5] *= Corr * k_f; + qr[5] *= Corr * k_f * exp(-(g_RT[11] + g_RT[13] - g_RT[22])) * (refC); + // reaction 56: CO + O (+M) => CO2 (+M) + k_f = 18000 * exp(-(1199.70878861172) * invT); + Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + + (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + redP = + Corr / k_f * 1350000000000 * exp(-2.788 * logT - (2108.96594988761) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 1e-07) + exp(-10000000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[6] *= Corr * k_f; + qr[6] *= Corr * k_f * exp(-(g_RT[1] - g_RT[12] + g_RT[13])) * (refC); + // reaction 57: CO + OH => CO2 + H + k_f = 0.14 * exp((1.95) * logT - (-677.852977505589) * invT); + qf[67] *= k_f; + qr[67] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[12] + g_RT[13])); + // reaction 58: CO2 + H => CO + OH + k_f = 15.68 * exp((1.95) * logT - (10562.4976865744) * invT); + qf[68] *= k_f; + qr[68] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[12] - g_RT[13])); + // reaction 59: HCO + O2 => CO + HO2 + k_f = 7580000 * exp(-(206.263479146697) * invT); + qf[69] *= k_f; + qr[69] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[10] - g_RT[13])); + // reaction 60: HCO + O => CO2 + H + k_f = 30000000; + qf[70] *= k_f; + qr[70] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[10] - g_RT[12])); + // reaction 61: HCO + OH => CO + H2O + k_f = 102000000; + qf[71] *= k_f; + qr[71] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[10] - g_RT[13])); + // reaction 62: H + HCO => CO + H2 + k_f = 73400000; + qf[72] *= k_f; + qr[72] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[10] - g_RT[13])); + // reaction 63: HCO + O => CO + OH + k_f = 30200000; + qf[73] *= k_f; + qr[73] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[10] - g_RT[13])); + // reaction 64: HCO + M => CO + H + M + k_f = 186000000000 * exp((-1) * logT - (8554.68331868023) * invT); + Corr = mixture + (1.5) * sc[2] + (5) * sc[5] + (-1) * sc[9] + (2.8) * sc[12] + + (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + (-1) * sc[29] + + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + qf[14] *= Corr * k_f; + qr[14] *= Corr * k_f * exp(-(-g_RT[3] + g_RT[10] - g_RT[13])) * (refCinv); + // reaction 65: CH3 + HCO => CH4 + CO + k_f = 121000000; + qf[74] *= k_f; + qr[74] *= k_f * exp(-(g_RT[10] - g_RT[13] + g_RT[16] - g_RT[18])); + // reaction 66: CH2O + OH => H2O + HCO + k_f = 3430 * exp((1.18) * logT - (-224.907656614761) * invT); + qf[75] *= k_f; + qr[75] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[10] + g_RT[14])); + // reaction 67: CH2O + O => HCO + OH + k_f = 416000 * exp((0.57) * logT - (1389.85927011935) * invT); + qf[76] *= k_f; + qr[76] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[10] + g_RT[14])); + // reaction 68: CH2O + H => H2 + HCO + k_f = 933.4 * exp((1.5) * logT - (1497.62311910143) * invT); + qf[77] *= k_f; + qr[77] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[10] + g_RT[14])); + // reaction 69: CH2O + CH3 => CH4 + HCO + k_f = 3.636e-12 * exp((5.42) * logT - (502.255521973033) * invT); + qf[78] *= k_f; + qr[78] *= k_f * exp(-(-g_RT[10] + g_RT[14] + g_RT[16] - g_RT[18])); + // reaction 70: 2 CH3O => CH2O + CH3OH + k_f = 60300000; + qf[79] *= k_f; + qr[79] *= k_f * exp(-(-g_RT[14] + 2.000000 * g_RT[17] - g_RT[19])); + // reaction 71: CH3O + O2 => CH2O + HO2 + k_f = 55000 * exp(-(1219.79719791064) * invT); + qf[80] *= k_f; + qr[80] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[14] + g_RT[17])); + // reaction 72: CH3O (+M) => CH2O + H (+M) + k_f = 54500000000000 * exp(-(6793.42498836372) * invT); + Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + redP = Corr / k_f * 2.344e+19 * exp(-2.7 * logT - (15398.3796519578) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 1e-07) + exp(-10000000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[7] *= Corr * k_f; + qr[7] *= Corr * k_f * exp(-(-g_RT[3] - g_RT[14] + g_RT[17])) * (refCinv); + // reaction 73: CH3O + H2 => CH3OH + H + k_f = 7467000 * exp((-0.02) * logT - (3937.69557075522) * invT); + qf[81] *= k_f; + qr[81] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[17] - g_RT[19])); + // reaction 74: CH3OH + OH => CH3O + H2O + k_f = 1 * exp((2.1) * logT - (249.922557071914) * invT); + qf[82] *= k_f; + qr[82] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[17] + g_RT[19])); + // reaction 75: CH2GSG + CO2 => CH2O + CO + k_f = 3000000; + qf[83] *= k_f; + qr[83] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[14] + g_RT[15])); + // reaction 76: H + HOCHO => CO + H2 + OH + k_f = 60300000 * exp((-0.35) * logT - (1503.63655825779) * invT); + qf[84] *= k_f; + qr[84] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[4] - g_RT[13] + g_RT[23])) * + (refCinv); + // reaction 77: HOCHO + OH => CO + H2O + OH + k_f = 18.5 * exp((1.51) * logT - (-484.09443250414) * invT); + qf[15] *= k_f; + qr[15] *= k_f * exp(-(-g_RT[5] - g_RT[13] + g_RT[23])) * (refCinv); + // reaction 78: HOCHO => HCO + OH + k_f = 4.593e+18 * exp((-0.46) * logT - (54498.3397458179) * invT); + qf[85] *= k_f; + qr[85] *= k_f * exp(-(-g_RT[4] - g_RT[10] + g_RT[23])) * (refCinv); + // reaction 79: HCO + OH => HOCHO + k_f = 100000000; + qf[86] *= k_f; + qr[86] *= k_f * exp(-(g_RT[4] + g_RT[10] - g_RT[23])) * (refC); + // reaction 80: HOCHO + H => CO2 + H2 + H + k_f = 4.24 * exp((2.1) * logT - (2449.69395430398) * invT); + qf[16] *= k_f; + qr[16] *= k_f * exp(-(-g_RT[2] - g_RT[12] + g_RT[23])) * (refCinv); + // reaction 81: HOCHO + OH => CO2 + H + H2O + k_f = 2.62 * exp((2.06) * logT - (461.001819710362) * invT); + qf[87] *= k_f; + qr[87] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] - g_RT[12] + g_RT[23])) * + (refCinv); + // reaction 82: 2 CH3O2 => 2 CH3O + O2 + k_f = 14000000000 * exp((-1.61) * logT - (935.95280539683) * invT); + qf[88] *= k_f; + qr[88] *= k_f * exp(-(-g_RT[6] - 2.000000 * g_RT[17] + 2.000000 * g_RT[24])) * + (refCinv); + // reaction 83: CH3 + CH3O2 => 2 CH3O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[89] *= k_f; + qr[89] *= k_f * exp(-(g_RT[16] - 2.000000 * g_RT[17] + g_RT[24])); + // reaction 84: 2 CH3O2 => CH2O + CH3OH + O2 + k_f = 311000000 * exp((-1.61) * logT - (-528.835426260838) * invT); + qf[90] *= k_f; + qr[90] *= k_f * exp(-(-g_RT[6] - g_RT[14] - g_RT[19] + 2.000000 * g_RT[24])) * + (refCinv); + // reaction 85: CH3O2 + HO2 => CH3O2H + O2 + k_f = 17500 * exp(-(-1648.08490217704) * invT); + qf[91] *= k_f; + qr[91] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[24] - g_RT[25])); + // reaction 86: CH3O2 + M => CH3 + O2 + M + k_f = 4.343e+21 * exp((-3.42) * logT - (15332.9564532366) * invT); + Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + qf[17] *= Corr * k_f; + qr[17] *= Corr * k_f * exp(-(-g_RT[6] - g_RT[16] + g_RT[24])) * (refCinv); + // reaction 87: CH3 + O2 + M => CH3O2 + M + k_f = 54400000000000 * exp((-3.3) * logT); + Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + qf[18] *= Corr * k_f; + qr[18] *= Corr * k_f * exp(-(g_RT[6] + g_RT[16] - g_RT[24])) * (refC); + // reaction 88: CH3O2H => CH3O + OH + k_f = 631000000000000 * exp(-(21286.0398027063) * invT); + qf[92] *= k_f; + qr[92] *= k_f * exp(-(-g_RT[4] - g_RT[17] + g_RT[25])) * (refCinv); + // reaction 89: C2H2 + O => CH2 + CO + k_f = 6.12 * exp((2) * logT - (956.161986695548) * invT); + qf[93] *= k_f; + qr[93] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[13] + g_RT[26])); + // reaction 90: C2H2 + O => H + HCCO + k_f = 14.3 * exp((2) * logT - (956.161986695548) * invT); + qf[94] *= k_f; + qr[94] *= k_f * exp(-(g_RT[1] - g_RT[3] + g_RT[26] - g_RT[27])); + // reaction 91: C2H3 + H => C2H2 + H2 + k_f = 20000000 * exp(-(1258.0416645118) * invT); + qf[95] *= k_f; + qr[95] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[26] + g_RT[28])); + // reaction 92: C2H3 + O2 => CH2CHO + O + k_f = 350000000 * exp((-0.61) * logT - (2646.93979079946) * invT); + qf[96] *= k_f; + qr[96] *= k_f * exp(-(-g_RT[1] + g_RT[6] + g_RT[28] - g_RT[29])); + // reaction 93: C2H3 + CH3 => C3H6 + k_f = 4.712e+53 * exp((-13.19) * logT - (14864.9750183715) * invT); + qf[97] *= k_f; + qr[97] *= k_f * exp(-(g_RT[16] + g_RT[28] - g_RT[30])) * (refC); + // reaction 94: C2H3 + O2 => C2H2 + HO2 + k_f = 2.12e-12 * exp((6) * logT - (4772.5018263253) * invT); + qf[98] *= k_f; + qr[98] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[26] + g_RT[28])); + // reaction 95: C2H3 + O2 => CH2O + HCO + k_f = 1.7e+23 * exp((-5.31) * logT - (3270.90832773068) * invT); + qf[99] *= k_f; + qr[99] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[14] + g_RT[28])); + // reaction 96: C2H3 (+M) => C2H2 + H (+M) + k_f = 16060000000 * exp((1.028) * logT - (20382.0815129214) * invT); + Corr = mixture + sc[2] + (4) * sc[5] + (-1) * sc[9] + (2) * sc[12] + sc[13] + + (-1) * sc[15] + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + + (-1) * sc[48] + (-1) * sc[50]; + redP = + Corr / k_f * 1.164e+33 * exp(-6.821 * logT - (22388.9297048172) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(0.0 + exp(-T * 0.00148148148148148) + exp(-1e+15 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[8] *= Corr * k_f; + qr[8] *= Corr * k_f * exp(-(-g_RT[3] - g_RT[26] + g_RT[28])) * (refCinv); + // reaction 97: C2H4 + CH3 => C2H3 + CH4 + k_f = 6.62e-06 * exp((3.7) * logT - (4780.55832514484) * invT); + qf[100] *= k_f; + qr[100] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[28] + g_RT[31])); + // reaction 98: C2H4 + O => CH3 + HCO + k_f = 10.2 * exp((1.88) * logT - (90.0858475123609) * invT); + qf[101] *= k_f; + qr[101] *= k_f * exp(-(g_RT[1] - g_RT[10] - g_RT[16] + g_RT[31])); + // reaction 99: C2H4 + OH => C2H3 + H2O + k_f = 20500000 * exp(-(2994.16432237137) * invT); + qf[102] *= k_f; + qr[102] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[28] + g_RT[31])); + // reaction 100: C2H4 + H (+M) <=> C2H5 (+M) + k_f = 1081000 * exp((0.45) * logT - (916.830572096251) * invT); + Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + redP = Corr / k_f * 1.112e+22 * exp(-5 * logT - (2238.25740783281) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(0.0 + exp(-T * 0.0105263157894737) + exp(-200 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[9] *= Corr * k_f; + qr[9] *= Corr * k_f * exp(-(g_RT[3] - g_RT[21] + g_RT[31])) * (refC); + // reaction 101: C2H4 + O => CH2CHO + H + k_f = 3.39 * exp((1.88) * logT - (90.0858475123609) * invT); + qf[103] *= k_f; + qr[103] *= k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[29] + g_RT[31])); + // reaction 102: C2H4 + H => C2H3 + H2 + k_f = 8.42e-09 * exp((4.62) * logT - (1299.77342260698) * invT); + qf[104] *= k_f; + qr[104] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[28] + g_RT[31])); + // reaction 103: C2H3 + H2 => C2H4 + H + k_f = 5.723e-07 * exp((3.79) * logT - (1626.91457704663) * invT); + qf[105] *= k_f; + qr[105] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[28] - g_RT[31])); + // reaction 104: C2H5 + H => C2H6 + k_f = 583100 * exp((0.599) * logT - (-1465.87014748915) * invT); + qf[106] *= k_f; + qr[106] *= k_f * exp(-(g_RT[3] - g_RT[20] + g_RT[21])) * (refC); + // reaction 105: C2H5 + CH3O2 => C2H5O + CH3O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[107] *= k_f; + qr[107] *= k_f * exp(-(-g_RT[17] + g_RT[21] + g_RT[24] - g_RT[32])); + // reaction 106: C2H5 + HO2 => C2H5O + OH + k_f = 32000000; + qf[108] *= k_f; + qr[108] *= k_f * exp(-(-g_RT[4] + g_RT[7] + g_RT[21] - g_RT[32])); + // reaction 107: C2H5 + O2 => C2H4 + HO2 + k_f = 1.22e+24 * exp((-5.76) * logT - (5082.43800296109) * invT); + qf[109] *= k_f; + qr[109] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[21] - g_RT[31])); + // reaction 108: C2H6 + O => C2H5 + OH + k_f = 13 * exp((2.13) * logT - (2611.69952769315) * invT); + qf[110] *= k_f; + qr[110] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[20] - g_RT[21])); + // reaction 109: C2H6 + OH => C2H5 + H2O + k_f = 58 * exp((1.73) * logT - (583.675978500236) * invT); + qf[111] *= k_f; + qr[111] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[20] - g_RT[21])); + // reaction 110: C2H6 + H => C2H5 + H2 + k_f = 0.000554 * exp((3.5) * logT - (2600.15573737959) * invT); + qf[112] *= k_f; + qr[112] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[20] - g_RT[21])); + // reaction 111: HCCO + O => 2 CO + H + k_f = 80000000; + qf[113] *= k_f; + qr[113] *= k_f * exp(-(g_RT[1] - g_RT[3] - 2.000000 * g_RT[13] + g_RT[27])) * + (refCinv); + // reaction 112: HCCO + OH => 2 HCO + k_f = 10000000; + qf[114] *= k_f; + qr[114] *= k_f * exp(-(g_RT[4] - 2.000000 * g_RT[10] + g_RT[27])); + // reaction 113: HCCO + O2 => CO2 + HCO + k_f = 240000 * exp(-(-429.731936097256) * invT); + qf[115] *= k_f; + qr[115] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[12] + g_RT[27])); + // reaction 114: H + HCCO => CH2GSG + CO + k_f = 110000000; + qf[116] *= k_f; + qr[116] *= k_f * exp(-(g_RT[3] - g_RT[13] - g_RT[15] + g_RT[27])); + // reaction 115: CH2GSG + CO => H + HCCO + k_f = 2046000 * exp((0.89) * logT - (14004.555034512) * invT); + qf[117] *= k_f; + qr[117] *= k_f * exp(-(-g_RT[3] + g_RT[13] + g_RT[15] - g_RT[27])); + // reaction 116: CH2CO + O => HCCO + OH + k_f = 10000000 * exp(-(4025.73332643776) * invT); + qf[118] *= k_f; + qr[118] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[22] - g_RT[27])); + // reaction 117: CH2CO + H => H2 + HCCO + k_f = 200000000 * exp(-(4025.73332643776) * invT); + qf[119] *= k_f; + qr[119] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[22] - g_RT[27])); + // reaction 118: H2 + HCCO => CH2CO + H + k_f = 652200 * exp(-(422.757353109203) * invT); + qf[120] *= k_f; + qr[120] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[22] + g_RT[27])); + // reaction 119: CH2CO + H => CH3 + CO + k_f = 11000000 * exp(-(1710.98698540263) * invT); + qf[121] *= k_f; + qr[121] *= k_f * exp(-(g_RT[3] - g_RT[13] - g_RT[16] + g_RT[22])); + // reaction 120: CH2CO + O => CH2 + CO2 + k_f = 1750000 * exp(-(679.292177169791) * invT); + qf[122] *= k_f; + qr[122] *= k_f * exp(-(g_RT[1] - g_RT[11] - g_RT[12] + g_RT[22])); + // reaction 121: CH2CO + OH => H2O + HCCO + k_f = 10000000 * exp(-(1006.43333160944) * invT); + qf[123] *= k_f; + qr[123] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[22] - g_RT[27])); + // reaction 122: CH2CHO + O2 => CH2O + CO + OH + k_f = 20000000 * exp(-(2113.53515721311) * invT); + qf[124] *= k_f; + qr[124] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[13] - g_RT[14] + g_RT[29])) * + (refCinv); + // reaction 123: CH2CHO => CH2CO + H + k_f = 3.094e+15 * exp((-0.26) * logT - (25573.4860526958) * invT); + qf[125] *= k_f; + qr[125] *= k_f * exp(-(-g_RT[3] - g_RT[22] + g_RT[29])) * (refCinv); + // reaction 124: CH2CO + H => CH2CHO + k_f = 50000000 * exp(-(6189.53982856476) * invT); + qf[126] *= k_f; + qr[126] *= k_f * exp(-(g_RT[3] + g_RT[22] - g_RT[29])) * (refC); + // reaction 125: CH3CO (+M) => CH3 + CO (+M) + k_f = 3000000000000 * exp(-(8413.72729842167) * invT); + Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + redP = Corr / k_f * 1200000000 * exp(-(6300.31291320835) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 1e-07) + exp(-10000000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[10] *= Corr * k_f; + qr[10] *= Corr * k_f * exp(-(-g_RT[13] - g_RT[16] + g_RT[33])) * (refCinv); + // reaction 126: C2H5O + M => CH2O + CH3 + M + k_f = 1.35e+32 * exp((-6.96) * logT - (11976.531485319) * invT); + Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + + (-1) * sc[42] + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + qf[19] *= Corr * k_f; + qr[19] *= Corr * k_f * exp(-(-g_RT[14] - g_RT[16] + g_RT[32])) * (refCinv); + // reaction 127: C2H5O2 => C2H5 + O2 + k_f = 4.93e+50 * exp((-11.5) * logT - (21260.9041302494) * invT); + qf[127] *= k_f; + qr[127] *= k_f * exp(-(-g_RT[6] - g_RT[21] + g_RT[34])) * (refCinv); + // reaction 128: C2H5 + O2 => C2H5O2 + k_f = 1.09e+42 * exp((-11.54) * logT - (5142.818970691) * invT); + qf[128] *= k_f; + qr[128] *= k_f * exp(-(g_RT[6] + g_RT[21] - g_RT[34])) * (refC); + // reaction 129: C2H5O2 => C2H4 + HO2 + k_f = 3.37e+55 * exp((-13.42) * logT - (22478.6532363302) * invT); + qf[129] *= k_f; + qr[129] *= k_f * exp(-(-g_RT[7] - g_RT[31] + g_RT[34])) * (refCinv); + // reaction 130: C3H2 + O2 => CO + H + HCCO + k_f = 50000000; + qf[130] *= k_f; + qr[130] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[13] - g_RT[27] + g_RT[35])) * + (refCinv); + // reaction 131: C3H2 + OH => C2H2 + HCO + k_f = 50000000; + qf[131] *= k_f; + qr[131] *= k_f * exp(-(g_RT[4] - g_RT[10] - g_RT[26] + g_RT[35])); + // reaction 132: C3H3 + O2 => CH2CO + HCO + k_f = 30100 * exp(-(1444.22176652623) * invT); + qf[132] *= k_f; + qr[132] *= k_f * exp(-(g_RT[6] - g_RT[10] - g_RT[22] + g_RT[36])); + // reaction 133: C3H3 + HO2 => C3H4XA + O2 + k_f = 117500 * exp((0.3) * logT - (19.1222333005793) * invT); + qf[133] *= k_f; + qr[133] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[36] - g_RT[37])); + // reaction 134: C3H3 + H => C3H2 + H2 + k_f = 50000000; + qf[134] *= k_f; + qr[134] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[35] + g_RT[36])); + // reaction 135: C3H3 + OH => C3H2 + H2O + k_f = 10000000; + qf[135] *= k_f; + qr[135] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[36])); + // reaction 136: C3H2 + H2O => C3H3 + OH + k_f = 1343000000 * exp(-(7890.42222331803) * invT); + qf[136] *= k_f; + qr[136] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[35] - g_RT[36])); + // reaction 137: C3H4XA + H => C3H3 + H2 + k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); + qf[137] *= k_f; + qr[137] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[36] + g_RT[37])); + // reaction 138: C3H4XA + OH => C3H3 + H2O + k_f = 10 * exp((2) * logT - (503.21666580472) * invT); + qf[138] *= k_f; + qr[138] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[36] + g_RT[37])); + // reaction 139: C3H4XA + O => C2H4 + CO + k_f = 7800000 * exp(-(805.096343620971) * invT); + qf[139] *= k_f; + qr[139] *= k_f * exp(-(g_RT[1] - g_RT[13] - g_RT[31] + g_RT[37])); + // reaction 140: C3H5XA + H => C3H4XA + H2 + k_f = 18100000; + qf[140] *= k_f; + qr[140] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[37] + g_RT[38])); + // reaction 141: C3H5XA + HO2 => C3H6 + O2 + k_f = 33320 * exp((0.34) * logT - (-279.753241020818) * invT); + qf[141] *= k_f; + qr[141] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[30] + g_RT[38])); + // reaction 142: C3H5XA + H => C3H6 + k_f = 4.887e+50 * exp((-12.25) * logT - (14130.3592009631) * invT); + qf[142] *= k_f; + qr[142] *= k_f * exp(-(g_RT[3] - g_RT[30] + g_RT[38])) * (refC); + // reaction 143: C3H5XA => C2H2 + CH3 + k_f = 2.397e+48 * exp((-9.9) * logT - (41304.059154418) * invT); + qf[143] *= k_f; + qr[143] *= k_f * exp(-(-g_RT[16] - g_RT[26] + g_RT[38])) * (refCinv); + // reaction 144: C3H5XA => C3H4XA + H + k_f = 6.663e+15 * exp((-0.43) * logT - (31813.3022583411) * invT); + qf[144] *= k_f; + qr[144] *= k_f * exp(-(-g_RT[3] - g_RT[37] + g_RT[38])) * (refCinv); + // reaction 145: C3H4XA + H => C3H5XA + k_f = 240000 * exp((0.69) * logT - (1513.13728890819) * invT); + qf[145] *= k_f; + qr[145] *= k_f * exp(-(g_RT[3] + g_RT[37] - g_RT[38])) * (refC); + // reaction 146: C3H5XA + CH2O => C3H6 + HCO + k_f = 630 * exp((1.9) * logT - (9153.51618315451) * invT); + qf[146] *= k_f; + qr[146] *= k_f * exp(-(-g_RT[10] + g_RT[14] - g_RT[30] + g_RT[38])); + // reaction 147: 2 C3H5XA => C3H4XA + C3H6 + k_f = 1000000; + qf[147] *= k_f; + qr[147] *= k_f * exp(-(-g_RT[30] - g_RT[37] + 2.000000 * g_RT[38])); + // reaction 148: C3H6 + H => C2H4 + CH3 + k_f = 4.83e+27 * exp((-5.81) * logT - (9309.50831738731) * invT); + qf[148] *= k_f; + qr[148] *= k_f * exp(-(g_RT[3] - g_RT[16] + g_RT[30] - g_RT[31])); + // reaction 149: C3H6 + H => C3H5XA + H2 + k_f = 0.173 * exp((2.5) * logT - (1254.0712850186) * invT); + qf[149] *= k_f; + qr[149] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[30] - g_RT[38])); + // reaction 150: C3H6 + O => C2H5 + HCO + k_f = 15.8 * exp((1.76) * logT - (-611.941658618487) * invT); + qf[150] *= k_f; + qr[150] *= k_f * exp(-(g_RT[1] - g_RT[10] - g_RT[21] + g_RT[30])); + // reaction 151: C3H6 + O => C3H5XA + OH + k_f = 524000 * exp((0.7) * logT - (2960.96711892823) * invT); + qf[151] *= k_f; + qr[151] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[30] - g_RT[38])); + // reaction 152: C3H6 + O => CH2CO + CH3 + H + k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); + qf[152] *= k_f; + qr[152] *= k_f * exp(-(g_RT[1] - g_RT[3] - g_RT[16] - g_RT[22] + g_RT[30])) * + (refCinv); + // reaction 153: C3H6 + OH => C3H5XA + H2O + k_f = 3.12 * exp((2) * logT - (-149.978695076439) * invT); + qf[153] *= k_f; + qr[153] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[30] - g_RT[38])); + // reaction 154: NXC3H7 + O2 => C3H6 + HO2 + k_f = 300000 * exp(-(1509.64999741416) * invT); + qf[154] *= k_f; + qr[154] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[30] + g_RT[39])); + // reaction 155: NXC3H7 => C2H4 + CH3 + k_f = 228400000000000 * exp((-0.55) * logT - (14291.4036305206) * invT); + qf[155] *= k_f; + qr[155] *= k_f * exp(-(-g_RT[16] - g_RT[31] + g_RT[39])) * (refCinv); + // reaction 156: C2H4 + CH3 => NXC3H7 + k_f = 410000 * exp(-(3625.22821429044) * invT); + qf[156] *= k_f; + qr[156] *= k_f * exp(-(g_RT[16] + g_RT[31] - g_RT[39])) * (refC); + // reaction 157: NXC3H7 => C3H6 + H + k_f = 2.667e+15 * exp((-0.64) * logT - (18528.4527314297) * invT); + qf[157] *= k_f; + qr[157] *= k_f * exp(-(-g_RT[3] - g_RT[30] + g_RT[39])) * (refCinv); + // reaction 158: C3H6 + H => NXC3H7 + k_f = 10000000 * exp(-(1258.0416645118) * invT); + qf[158] *= k_f; + qr[158] *= k_f * exp(-(g_RT[3] + g_RT[30] - g_RT[39])) * (refC); + // reaction 159: NXC3H7O2 => NXC3H7 + O2 + k_f = 3.364e+19 * exp((-1.32) * logT - (17995.0480978434) * invT); + qf[159] *= k_f; + qr[159] *= k_f * exp(-(-g_RT[6] - g_RT[39] + g_RT[40])) * (refCinv); + // reaction 160: NXC3H7 + O2 => NXC3H7O2 + k_f = 4520000; + qf[160] *= k_f; + qr[160] *= k_f * exp(-(g_RT[6] + g_RT[39] - g_RT[40])) * (refC); + // reaction 161: C4H6 => 2 C2H3 + k_f = 4.027e+19 * exp((-1) * logT - (49390.7660703998) * invT); + qf[161] *= k_f; + qr[161] *= k_f * exp(-(-2.000000 * g_RT[28] + g_RT[41])) * (refCinv); + // reaction 162: 2 C2H3 => C4H6 + k_f = 12600000; + qf[162] *= k_f; + qr[162] *= k_f * exp(-(2.000000 * g_RT[28] - g_RT[41])) * (refC); + // reaction 163: C4H6 + OH => C3H5XA + CH2O + k_f = 1000000; + qf[163] *= k_f; + qr[163] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[38] + g_RT[41])); + // reaction 164: C4H6 + OH => C2H5 + CH2CO + k_f = 1000000; + qf[164] *= k_f; + qr[164] *= k_f * exp(-(g_RT[4] - g_RT[21] - g_RT[22] + g_RT[41])); + // reaction 165: C4H6 + O => C2H4 + CH2CO + k_f = 1000000; + qf[165] *= k_f; + qr[165] *= k_f * exp(-(g_RT[1] - g_RT[22] - g_RT[31] + g_RT[41])); + // reaction 166: C4H6 + H => C2H3 + C2H4 + k_f = 10000000 * exp(-(2365.14349011547) * invT); + qf[166] *= k_f; + qr[166] *= k_f * exp(-(g_RT[3] - g_RT[28] - g_RT[31] + g_RT[41])); + // reaction 167: C4H6 + O => C3H4XA + CH2O + k_f = 1000000; + qf[167] *= k_f; + qr[167] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[37] + g_RT[41])); + // reaction 168: C4H7 + H => C4H8X1 + k_f = 50000000; + qf[168] *= k_f; + qr[168] *= k_f * exp(-(g_RT[3] + g_RT[42] - g_RT[43])) * (refC); + // reaction 169: C3H5XA + C4H7 => C3H6 + C4H6 + k_f = 6310000; + qf[169] *= k_f; + qr[169] *= k_f * exp(-(-g_RT[30] + g_RT[38] - g_RT[41] + g_RT[42])); + // reaction 170: C2H5 + C4H7 => C2H6 + C4H6 + k_f = 3980000; + qf[170] *= k_f; + qr[170] *= k_f * exp(-(-g_RT[20] + g_RT[21] - g_RT[41] + g_RT[42])); + // reaction 171: C4H7 => C4H6 + H + k_f = 120000000000000 * exp(-(24808.5564633394) * invT); + qf[171] *= k_f; + qr[171] *= k_f * exp(-(-g_RT[3] - g_RT[41] + g_RT[42])) * (refCinv); + // reaction 172: C4H6 + H => C4H7 + k_f = 40000000 * exp(-(654.156504712845) * invT); + qf[172] *= k_f; + qr[172] *= k_f * exp(-(g_RT[3] + g_RT[41] - g_RT[42])) * (refC); + // reaction 173: C4H7 + CH3 => C4H6 + CH4 + k_f = 8000000; + qf[173] *= k_f; + qr[173] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[41] + g_RT[42])); + // reaction 174: C4H7 + HO2 => C4H8X1 + O2 + k_f = 300000; + qf[174] *= k_f; + qr[174] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[42] - g_RT[43])); + // reaction 175: C4H7 + O2 => C4H6 + HO2 + k_f = 1000; + qf[175] *= k_f; + qr[175] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[41] + g_RT[42])); + // reaction 176: C4H7 => C2H3 + C2H4 + k_f = 100000000000 * exp(-(18619.0166347746) * invT); + qf[176] *= k_f; + qr[176] *= k_f * exp(-(-g_RT[28] - g_RT[31] + g_RT[42])) * (refCinv); + // reaction 177: C4H7 + H => C4H6 + H2 + k_f = 31600000; + qf[177] *= k_f; + qr[177] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[41] + g_RT[42])); + // reaction 178: C4H8X1 + H => C4H7 + H2 + k_f = 50000000 * exp(-(1962.59531830499) * invT); + qf[178] *= k_f; + qr[178] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[42] + g_RT[43])); + // reaction 179: C4H8X1 + OH => CH2O + NXC3H7 + k_f = 1000000; + qf[179] *= k_f; + qr[179] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[39] + g_RT[43])); + // reaction 180: C4H8X1 + OH => C2H6 + CH3CO + k_f = 500000; + qf[180] *= k_f; + qr[180] *= k_f * exp(-(g_RT[4] - g_RT[20] - g_RT[33] + g_RT[43])); + // reaction 181: C4H8X1 + O => C2H5 + CH3CO + k_f = 13000000 * exp(-(427.683844267431) * invT); + qf[181] *= k_f; + qr[181] *= k_f * exp(-(g_RT[1] - g_RT[21] - g_RT[33] + g_RT[43])); + // reaction 182: C4H8X1 + O => C3H6 + CH2O + k_f = 0.723 * exp((2.34) * logT - (-528.352338261665) * invT); + qf[182] *= k_f; + qr[182] *= k_f * exp(-(g_RT[1] - g_RT[14] - g_RT[30] + g_RT[43])); + // reaction 183: C4H8X1 + OH => C4H7 + H2O + k_f = 22500000 * exp(-(1115.64141242238) * invT); + qf[183] *= k_f; + qr[183] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[42] + g_RT[43])); + // reaction 184: C4H8X1 => C3H5XA + CH3 + k_f = 5e+15 * exp(-(35728.3832721351) * invT); + qf[184] *= k_f; + qr[184] *= k_f * exp(-(-g_RT[16] - g_RT[38] + g_RT[43])) * (refCinv); + // reaction 185: C3H5XA + CH3 => C4H8X1 + k_f = 5000000; + qf[185] *= k_f; + qr[185] *= k_f * exp(-(g_RT[16] + g_RT[38] - g_RT[43])) * (refC); + // reaction 186: PXC4H9 => C4H8X1 + H + k_f = 1.159e+17 * exp((-1.17) * logT - (19202.6926132749) * invT); + qf[186] *= k_f; + qr[186] *= k_f * exp(-(-g_RT[3] - g_RT[43] + g_RT[44])) * (refCinv); + // reaction 187: C4H8X1 + H => PXC4H9 + k_f = 10000000 * exp(-(1459.37865250027) * invT); + qf[187] *= k_f; + qr[187] *= k_f * exp(-(g_RT[3] + g_RT[43] - g_RT[44])) * (refC); + // reaction 188: PXC4H9 => C2H4 + C2H5 + k_f = 7.497e+17 * exp((-1.41) * logT - (14885.1841996702) * invT); + qf[188] *= k_f; + qr[188] *= k_f * exp(-(-g_RT[21] - g_RT[31] + g_RT[44])) * (refCinv); + // reaction 189: PXC4H9O2 => O2 + PXC4H9 + k_f = 6.155e+19 * exp((-1.38) * logT - (17869.2439313922) * invT); + qf[189] *= k_f; + qr[189] *= k_f * exp(-(-g_RT[6] - g_RT[44] + g_RT[45])) * (refCinv); + // reaction 190: O2 + PXC4H9 => PXC4H9O2 + k_f = 4520000; + qf[190] *= k_f; + qr[190] *= k_f * exp(-(g_RT[6] + g_RT[44] - g_RT[45])) * (refC); + // reaction 191: C5H9 => C4H6 + CH3 + k_f = 1.339e+15 * exp((-0.52) * logT - (19283.2777301368) * invT); + qf[191] *= k_f; + qr[191] *= k_f * exp(-(-g_RT[16] - g_RT[41] + g_RT[46])) * (refCinv); + // reaction 192: C5H9 => C2H4 + C3H5XA + k_f = 25000000000000 * exp(-(22644.7499612124) * invT); + qf[192] *= k_f; + qr[192] *= k_f * exp(-(-g_RT[31] - g_RT[38] + g_RT[46])) * (refCinv); + // reaction 193: C5H10X1 + OH => C5H9 + H2O + k_f = 5.12 * exp((2) * logT - (-149.978695076439) * invT); + qf[193] *= k_f; + qr[193] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[46] + g_RT[47])); + // reaction 194: C5H10X1 + H => C5H9 + H2 + k_f = 28000000 * exp(-(2012.86666321888) * invT); + qf[194] *= k_f; + qr[194] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[46] + g_RT[47])); + // reaction 195: C5H10X1 => C2H5 + C3H5XA + k_f = 9.173e+20 * exp((-1.63) * logT - (37232.9809742246) * invT); + qf[195] *= k_f; + qr[195] *= k_f * exp(-(-g_RT[21] - g_RT[38] + g_RT[47])) * (refCinv); + // reaction 196: C2H5 + C3H5XA => C5H10X1 + k_f = 4000000 * exp(-(-299.957390152877) * invT); + qf[196] *= k_f; + qr[196] *= k_f * exp(-(g_RT[21] + g_RT[38] - g_RT[47])) * (refC); + // reaction 197: C5H10X1 + O => C5H9 + OH + k_f = 0.254 * exp((2.56) * logT - (-568.644896692649) * invT); + qf[197] *= k_f; + qr[197] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[46] + g_RT[47])); + // reaction 198: C5H11X1 => C2H5 + C3H6 + k_f = 5.948e+17 * exp((-1.268) * logT - (16296.3295347531) * invT); + qf[198] *= k_f; + qr[198] *= k_f * exp(-(-g_RT[21] - g_RT[30] + g_RT[48])) * (refCinv); + // reaction 199: C5H11X1 => C2H4 + NXC3H7 + k_f = 7.305e+18 * exp((-1.767) * logT - (15055.9709038777) * invT); + qf[199] *= k_f; + qr[199] *= k_f * exp(-(-g_RT[31] - g_RT[39] + g_RT[48])) * (refCinv); + // reaction 200: C5H11X1 <=> C5H10X1 + H + k_f = 1.325e+15 * exp((-0.554) * logT - (18879.0437824959) * invT); + qf[200] *= k_f; + qr[200] *= k_f * exp(-(-g_RT[3] - g_RT[47] + g_RT[48])) * (refCinv); + // reaction 201: C6H12X1 => C3H5XA + NXC3H7 + k_f = 1e+16 * exp(-(35728.3832721351) * invT); + qf[201] *= k_f; + qr[201] *= k_f * exp(-(-g_RT[38] - g_RT[39] + g_RT[49])) * (refCinv); + // reaction 202: C6H12X1 + OH => C5H11X1 + CH2O + k_f = 100000 * exp(-(-2012.86666321888) * invT); + qf[202] *= k_f; + qr[202] *= k_f * exp(-(g_RT[4] - g_RT[14] - g_RT[48] + g_RT[49])); + // reaction 203: C7H15X2 => C6H12X1 + CH3 + k_f = 261700000000000 * exp((-0.654) * logT - (14968.4112040277) * invT); + qf[203] *= k_f; + qr[203] *= k_f * exp(-(-g_RT[16] - g_RT[49] + g_RT[50])) * (refCinv); + // reaction 204: C7H15X2 => C3H6 + PXC4H9 + k_f = 5.313e+17 * exp((-1.411) * logT - (15817.5289415732) * invT); + qf[204] *= k_f; + qr[204] *= k_f * exp(-(-g_RT[30] - g_RT[44] + g_RT[50])) * (refCinv); + // reaction 205: C7H15X2 => C4H8X1 + NXC3H7 + k_f = 2.454e+18 * exp((-1.654) * logT - (15919.5208953985) * invT); + qf[205] *= k_f; + qr[205] *= k_f * exp(-(-g_RT[39] - g_RT[43] + g_RT[50])) * (refCinv); + // reaction 206: C7H15X2 => C2H4 + C5H11X1 + k_f = 3.734e+15 * exp((-0.927) * logT - (14914.2902516204) * invT); + qf[206] *= k_f; + qr[206] *= k_f * exp(-(-g_RT[31] - g_RT[48] + g_RT[50])) * (refCinv); + // reaction 207: C7H15X2 => C2H5 + C5H10X1 + k_f = 1.368e+17 * exp((-1.394) * logT - (15025.5413920965) * invT); + qf[207] *= k_f; + qr[207] *= k_f * exp(-(-g_RT[21] - g_RT[47] + g_RT[50])) * (refCinv); + // reaction 208: C7H15X2 + HO2 => NXC7H16 + O2 + k_f = 191.7 * exp((0.871) * logT - (-799.565992463777) * invT); + qf[208] *= k_f; + qr[208] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[50] - g_RT[51])); + // reaction 209: CH3O2 + NXC7H16 => C7H15X2 + CH3O2H + k_f = 5646000 * exp((0.201) * logT - (8881.94021295302) * invT); + qf[209] *= k_f; + qr[209] *= k_f * exp(-(g_RT[24] - g_RT[25] - g_RT[50] + g_RT[51])); + // reaction 210: H + NXC7H16 => C7H15X2 + H2 + k_f = 1.749 * exp((2.6) * logT - (2194.95561374032) * invT); + qf[210] *= k_f; + qr[210] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[50] + g_RT[51])); + // reaction 211: NXC7H16 => NXC3H7 + PXC4H9 + k_f = 1.415e+78 * exp((-17.71) * logT - (60738.276723463) * invT); + qf[211] *= k_f; + qr[211] *= k_f * exp(-(-g_RT[39] - g_RT[44] + g_RT[51])) * (refCinv); + // reaction 212: HO2 + NXC7H16 => C7H15X2 + H2O2 + k_f = 7741000 * exp((0.203) * logT - (8875.20717396455) * invT); + qf[212] *= k_f; + qr[212] *= k_f * exp(-(g_RT[7] - g_RT[8] - g_RT[50] + g_RT[51])); + // reaction 213: NXC7H16 => C2H5 + C5H11X1 + k_f = 8.1e+77 * exp((-17.62) * logT - (60587.3368845548) * invT); + qf[213] *= k_f; + qr[213] *= k_f * exp(-(-g_RT[21] - g_RT[48] + g_RT[51])) * (refCinv); + // reaction 214: CH3O + NXC7H16 => C7H15X2 + CH3OH + k_f = 268900 * exp((0.136) * logT - (2551.08204813032) * invT); + qf[214] *= k_f; + qr[214] *= k_f * exp(-(g_RT[17] - g_RT[19] - g_RT[50] + g_RT[51])); + // reaction 215: NXC7H16 + O => C7H15X2 + OH + k_f = 0.1766 * exp((2.802) * logT - (1139.93671304743) * invT); + qf[215] *= k_f; + qr[215] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[50] + g_RT[51])); + // reaction 216: NXC7H16 + OH => C7H15X2 + H2O + k_f = 751.8 * exp((1.494) * logT - (131.098005775446) * invT); + qf[216] *= k_f; + qr[216] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[50] + g_RT[51])); + // reaction 217: CH3 + NXC7H16 => C7H15X2 + CH4 + k_f = 0.01442 * exp((2.573) * logT - (3489.08294535697) * invT); + qf[217] *= k_f; + qr[217] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[50] + g_RT[51])); +} + +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) +{ + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); - { - // reaction 77: HOCHO + OH => CO + H2O + OH - const amrex::Real k_f = - 18.5 * exp((1.51) * logT - (-484.09443250414) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[23]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[13] += qdot; - wdot[23] -= qdot; - } + // reference concentration: P_atm / (RT) in inverse mol/m^3 + const amrex::Real refC = 101325 / 8.31446 * invT; + const amrex::Real refCinv = 1 / refC; - { - // reaction 80: HOCHO + H => CO2 + H2 + H - const amrex::Real k_f = - 4.24 * exp((2.1) * logT - (2449.69395430398) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[23]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[12] += qdot; - wdot[23] -= qdot; + for (int i = 0; i < 52; ++i) { + wdot[i] = 0.0; } - { - // reaction 86: CH3O2 + M => CH3 + O2 + M - const amrex::Real k_f = - 4.343e+21 * exp((-3.42) * logT - (15332.9564532366) * invT); - const amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + - (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + - (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + - (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real qf = Corr * k_f * (sc[24]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[6] - g_RT[16] + g_RT[24])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[16] += qdot; - wdot[24] -= qdot; + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 52; ++i) { + mixture += sc[i]; } - { - // reaction 87: CH3 + O2 + M => CH3O2 + M - const amrex::Real k_f = 54400000000000 * exp((-3.3) * logT); - const amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + - (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + - (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + - (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real qf = Corr * k_f * (sc[6] * sc[16]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[6] + g_RT[16] - g_RT[24])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[16] -= qdot; - wdot[24] += qdot; - } + // compute the Gibbs free energy + amrex::Real g_RT[52]; + gibbs(g_RT, T); { - // reaction 126: C2H5O + M => CH2O + CH3 + M - const amrex::Real k_f = - 1.35e+32 * exp((-6.96) * logT - (11976.531485319) * invT); - const amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + - (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + - (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + - (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; - const amrex::Real qf = Corr * k_f * (sc[32]); + // reaction 7: H + O2 (+M) => HO2 (+M) + const amrex::Real k_f = 1475000 * exp((0.6) * logT); + amrex::Real Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + + (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real redP = + Corr / k_f * 35000 * exp(-0.41 * logT - -561.549541704803 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(0.0 + 0.5 * exp(-T * 1e-30) + exp(-1e+100 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[3] * sc[6]); const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[14] - g_RT[16] + g_RT[32])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[16] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 0: H2 + O => H + OH - const amrex::Real k_f = - 0.0508 * exp((2.67) * logT - (3166.2744864099) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[2]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[4] += qdot; - } - - { - // reaction 1: H + OH => H2 + O - const amrex::Real k_f = - 0.02231 * exp((2.67) * logT - (2111.97015338246) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[4]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[4] -= qdot; - } - - { - // reaction 2: H2 + OH => H + H2O - const amrex::Real k_f = - 216 * exp((1.51) * logT - (1726.01806721021) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[4]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - } - - { - // reaction 3: H + H2O => H2 + OH - const amrex::Real k_f = - 935.2 * exp((1.51) * logT - (9349.8008758183) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[5]); - const amrex::Real qr = 0.0; + Corr * k_f * exp(-(g_RT[3] + g_RT[6] - g_RT[7])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; wdot[3] -= qdot; - wdot[4] += qdot; - wdot[5] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; } { - // reaction 5: H2O + O => 2 OH + // reaction 17: H2O2 (+M) => 2 OH (+M) const amrex::Real k_f = - 2.97 * exp((2.02) * logT - (6743.15364344982) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[5]); - const amrex::Real qr = 0.0; + 1.324e+20 * exp((-1.538) * logT - (26393.3769662915) * invT); + amrex::Real Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + + (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real redP = + Corr / k_f * 3.258e+30 * exp(-5.798 * logT - 27424.4679145253 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.53 * exp(-T * 0.01) + 0.47 * exp(-T * 0.0005) + exp(-1e+15 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[8]); + const amrex::Real qr = + Corr * k_f * exp(-(-2.000000 * g_RT[4] + g_RT[8])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; wdot[4] += 2.000000 * qdot; - wdot[5] -= qdot; + wdot[8] -= qdot; } { - // reaction 6: 2 OH => H2O + O + // reaction 41: CH3 + OH (+M) => CH3OH (+M) const amrex::Real k_f = - 0.3013 * exp((2.02) * logT - (-1937.33384168159) * invT); - const amrex::Real qf = k_f * ((sc[4] * sc[4])); - const amrex::Real qr = 0.0; + 83430 * exp((0.797) * logT - (-900.234486458011) * invT); + amrex::Real Corr = mixture + sc[2] + (5) * sc[5] + (-1) * sc[9] + sc[12] + + (0.5) * sc[13] + (-1) * sc[15] + sc[18] + (2) * sc[20] + + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real redP = + Corr / k_f * 1.295e+27 * exp(-6.553 * logT - 976.844191660122 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.586 * exp(-T * 0.003584229390681) + + 0.414 * exp(-T * 0.000183183733284484) + exp(-1e+100 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[4] * sc[16]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[4] + g_RT[16] - g_RT[19])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= 2.000000 * qdot; - wdot[5] += qdot; + wdot[4] -= qdot; + wdot[16] -= qdot; + wdot[19] += qdot; } { - // reaction 8: H + O2 => O + OH - const amrex::Real k_f = 197000000 * exp(-(8323.15836291014) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[6]); - const amrex::Real qr = 0.0; + // reaction 43: CH3 + H (+M) => CH4 (+M) + const amrex::Real k_f = 2138000000 * exp((-0.4) * logT); + amrex::Real Corr = mixture + sc[2] + (4) * sc[5] + (-1) * sc[9] + + (2) * sc[12] + sc[13] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real redP = + Corr / k_f * 3.31e+18 * exp(-4 * logT - 1060.79582801632 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10(0.0 + 0.0 + exp(-40 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[3] * sc[16]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[3] + g_RT[16] - g_RT[18])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[1] += qdot; wdot[3] -= qdot; - wdot[4] += qdot; - wdot[6] -= qdot; + wdot[16] -= qdot; + wdot[18] += qdot; } { - // reaction 9: O + OH => H + O2 - const amrex::Real k_f = 15550000 * exp(-(213.841922133716) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[4]); - const amrex::Real qr = 0.0; + // reaction 46: 2 CH3 (+M) => C2H6 (+M) + const amrex::Real k_f = + 92140000000 * exp((-1.17) * logT - (319.925027452009) * invT); + amrex::Real Corr = mixture + sc[2] + (4) * sc[5] + (-1) * sc[9] + + (2) * sc[12] + sc[13] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real redP = + Corr / k_f * 1.135e+24 * exp(-5.246 * logT - 858.019640363653 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.595 * exp(-T * 0.000892857142857143) + + 0.405 * exp(-T * 0.014367816091954) + exp(-1e+15 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[16] * sc[16])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[16] - g_RT[20])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[6] += qdot; + wdot[16] -= 2.000000 * qdot; + wdot[20] += qdot; } { - // reaction 10: HO2 + OH => H2O + O2 - const amrex::Real k_f = 28900000 * exp(-(-251.60833290236) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[7]); - const amrex::Real qr = 0.0; + // reaction 55: CH2 + CO (+M) => CH2CO (+M) + const amrex::Real k_f = + 0.5919 * exp((1.783) * logT - (-4419.62113942974) * invT); + amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real redP = + Corr / k_f * 7.103e-06 * exp(1.783 * logT - -10312.2128135031 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 1e-07) + exp(-10000000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[11] * sc[13]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[11] + g_RT[13] - g_RT[22])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; + wdot[11] -= qdot; + wdot[13] -= qdot; + wdot[22] += qdot; } { - // reaction 11: HO2 + O => O2 + OH - const amrex::Real k_f = 32500000; - const amrex::Real qf = k_f * (sc[1] * sc[7]); - const amrex::Real qr = 0.0; + // reaction 56: CO + O (+M) => CO2 (+M) + const amrex::Real k_f = 18000 * exp(-(1199.70878861172) * invT); + amrex::Real Corr = mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + + (2.8) * sc[12] + (0.9) * sc[13] + (-1) * sc[15] + + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real redP = + Corr / k_f * 1350000000000 * exp(-2.788 * logT - 2108.96594988761 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 1e-07) + exp(-10000000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[13]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] - g_RT[12] + g_RT[13])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; wdot[1] -= qdot; - wdot[4] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; + wdot[12] += qdot; + wdot[13] -= qdot; } { - // reaction 12: 2 HO2 => H2O2 + O2 - const amrex::Real k_f = 420000000 * exp(-(6028.49539900728) * invT); - const amrex::Real qf = k_f * ((sc[7] * sc[7])); - const amrex::Real qr = 0.0; + // reaction 72: CH3O (+M) => CH2O + H (+M) + const amrex::Real k_f = 54500000000000 * exp(-(6793.42498836372) * invT); + amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real redP = + Corr / k_f * 2.344e+19 * exp(-2.7 * logT - 15398.3796519578 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 1e-07) + exp(-10000000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[17]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[3] - g_RT[14] + g_RT[17])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= 2.000000 * qdot; - wdot[8] += qdot; + wdot[3] += qdot; + wdot[14] += qdot; + wdot[17] -= qdot; } { - // reaction 13: H + HO2 => H2 + O2 - const amrex::Real k_f = 16600000 * exp(-(412.652762459844) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[7]); - const amrex::Real qr = 0.0; + // reaction 96: C2H3 (+M) => C2H2 + H (+M) + const amrex::Real k_f = + 16060000000 * exp((1.028) * logT - (20382.0815129214) * invT); + amrex::Real Corr = mixture + sc[2] + (4) * sc[5] + (-1) * sc[9] + + (2) * sc[12] + sc[13] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real redP = + Corr / k_f * 1.164e+33 * exp(-6.821 * logT - 22388.9297048172 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(0.0 + 1 * exp(-T * 0.00148148148148148) + exp(-1e+15 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[28]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[3] - g_RT[26] + g_RT[28])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[7] -= qdot; + wdot[3] += qdot; + wdot[26] += qdot; + wdot[28] -= qdot; } { - // reaction 14: 2 HO2 => H2O2 + O2 - const amrex::Real k_f = 130000 * exp(-(-819.770141595837) * invT); - const amrex::Real qf = k_f * ((sc[7] * sc[7])); - const amrex::Real qr = 0.0; + // reaction 100: C2H4 + H (+M) <=> C2H5 (+M) + const amrex::Real k_f = + 1081000 * exp((0.45) * logT - (916.830572096251) * invT); + amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real redP = + Corr / k_f * 1.112e+22 * exp(-5 * logT - 2238.25740783281 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(0.0 + 1 * exp(-T * 0.0105263157894737) + exp(-200 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[3] * sc[31]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[3] - g_RT[21] + g_RT[31])) * (refC) * (sc[21]); const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= 2.000000 * qdot; - wdot[8] += qdot; + wdot[3] -= qdot; + wdot[21] += qdot; + wdot[31] -= qdot; } { - // reaction 15: H + HO2 => 2 OH - const amrex::Real k_f = 70800000 * exp(-(150.939838908126) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[7]); - const amrex::Real qr = 0.0; + // reaction 125: CH3CO (+M) => CH3 + CO (+M) + const amrex::Real k_f = 3000000000000 * exp(-(8413.72729842167) * invT); + amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + (-1) * sc[27] + + (-1) * sc[29] + (-1) * sc[32] + (-1) * sc[33] + + (-1) * sc[35] + (-1) * sc[42] + (-1) * sc[44] + + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real redP = + Corr / k_f * 1200000000 * exp(-6300.31291320835 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 1e-07) + exp(-10000000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[33]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[13] - g_RT[16] + g_RT[33])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += 2.000000 * qdot; - wdot[7] -= qdot; + wdot[13] += qdot; + wdot[16] += qdot; + wdot[33] -= qdot; } { - // reaction 16: H2O2 + OH => H2O + HO2 - const amrex::Real k_f = 580000000 * exp(-(4810.74629292646) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[8]); - const amrex::Real qr = 0.0; + // reaction 4: H + OH + M => H2O + M + const amrex::Real k_f = 22500000000 * exp((-2) * logT); + const amrex::Real Corr = + mixture + (1.5) * sc[2] + (11) * sc[5] + (-1) * sc[9] + (2.8) * sc[12] + + (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + (-1) * sc[29] + + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real qf = Corr * k_f * (sc[3] * sc[4]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[3] + g_RT[4] - g_RT[5])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[4] -= qdot; wdot[5] += qdot; - wdot[7] += qdot; - wdot[8] -= qdot; } { - // reaction 18: CH + O2 => HCO + O - const amrex::Real k_f = 33000000; - const amrex::Real qf = k_f * (sc[6] * sc[9]); - const amrex::Real qr = 0.0; + // reaction 29: CH2GSG + M => CH2 + M + const amrex::Real k_f = 10000000; + const amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real qf = Corr * k_f * (sc[15]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[11] + g_RT[15])) * (0.0); const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[6] -= qdot; - wdot[9] -= qdot; - wdot[10] += qdot; + wdot[11] += qdot; + wdot[15] -= qdot; } { - // reaction 19: CH2 + O2 => CO2 + 2 H + // reaction 30: CH2 + M => CH2GSG + M const amrex::Real k_f = - 3.29e+15 * exp((-3.3) * logT - (1443.26062269454) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[11]); - const amrex::Real qr = 0.0; + 7161000000 * exp((-0.89) * logT - (5751.75139364797) * invT); + const amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real qf = Corr * k_f * (sc[11]); + const amrex::Real qr = Corr * k_f * exp(-(g_RT[11] - g_RT[15])) * (0.0); const amrex::Real qdot = qf - qr; - wdot[3] += 2.000000 * qdot; - wdot[6] -= qdot; wdot[11] -= qdot; - wdot[12] += qdot; + wdot[15] += qdot; } { - // reaction 20: CH2 + O2 => CO + H2O + // reaction 64: HCO + M => CO + H + M const amrex::Real k_f = - 72800000000000 * exp((-2.54) * logT - (910.334044940712) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[11]); - const amrex::Real qr = 0.0; + 186000000000 * exp((-1) * logT - (8554.68331868023) * invT); + const amrex::Real Corr = + mixture + (1.5) * sc[2] + (5) * sc[5] + (-1) * sc[9] + (2.8) * sc[12] + + (0.9) * sc[13] + (-1) * sc[15] + (-1) * sc[27] + (-1) * sc[29] + + (-1) * sc[32] + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real qf = Corr * k_f * (sc[10]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[3] + g_RT[10] - g_RT[13])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[5] += qdot; - wdot[6] -= qdot; - wdot[11] -= qdot; + wdot[3] += qdot; + wdot[10] -= qdot; wdot[13] += qdot; } { - // reaction 21: CH2 + O => CO + 2 H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[1] * sc[11]); + // reaction 77: HOCHO + OH => CO + H2O + OH + const amrex::Real k_f = + 18.5 * exp((1.51) * logT - (-484.09443250414) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += 2.000000 * qdot; - wdot[11] -= qdot; + wdot[5] += qdot; wdot[13] += qdot; + wdot[23] -= qdot; } { - // reaction 22: CH2 + O2 => CH2O + O + // reaction 80: HOCHO + H => CO2 + H2 + H const amrex::Real k_f = - 3.29e+15 * exp((-3.3) * logT - (1443.26062269454) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[11]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[6] -= qdot; - wdot[11] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 23: CH2 + H => CH + H2 - const amrex::Real k_f = 1000000000000 * exp((-1.56) * logT); - const amrex::Real qf = k_f * (sc[3] * sc[11]); + 4.24 * exp((2.1) * logT - (2449.69395430398) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[11] -= qdot; + wdot[12] += qdot; + wdot[23] -= qdot; } { - // reaction 24: CH + H2 => CH2 + H + // reaction 86: CH3O2 + M => CH3 + O2 + M const amrex::Real k_f = - 702600000000 * exp((-1.56) * logT - (1504.59770208948) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[9]); - const amrex::Real qr = 0.0; + 4.343e+21 * exp((-3.42) * logT - (15332.9564532366) * invT); + const amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real qf = Corr * k_f * (sc[24]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[6] - g_RT[16] + g_RT[24])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[9] -= qdot; - wdot[11] += qdot; + wdot[6] += qdot; + wdot[16] += qdot; + wdot[24] -= qdot; } { - // reaction 25: CH2 + OH => CH + H2O - const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[11]); - const amrex::Real qr = 0.0; + // reaction 87: CH3 + O2 + M => CH3O2 + M + const amrex::Real k_f = 54400000000000 * exp((-3.3) * logT); + const amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real qf = Corr * k_f * (sc[6] * sc[16]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[6] + g_RT[16] - g_RT[24])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[11] -= qdot; + wdot[6] -= qdot; + wdot[16] -= qdot; + wdot[24] += qdot; } { - // reaction 26: CH + H2O => CH2 + OH - const amrex::Real k_f = 34.37 * exp((2) * logT - (10638.0305081117) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[9]); - const amrex::Real qr = 0.0; + // reaction 126: C2H5O + M => CH2O + CH3 + M + const amrex::Real k_f = + 1.35e+32 * exp((-6.96) * logT - (11976.531485319) * invT); + const amrex::Real Corr = mixture + (-1) * sc[9] + (-1) * sc[15] + + (-1) * sc[27] + (-1) * sc[29] + (-1) * sc[32] + + (-1) * sc[33] + (-1) * sc[35] + (-1) * sc[42] + + (-1) * sc[44] + (-1) * sc[48] + (-1) * sc[50]; + const amrex::Real qf = Corr * k_f * (sc[32]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[14] - g_RT[16] + g_RT[32])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[9] -= qdot; - wdot[11] += qdot; + wdot[14] += qdot; + wdot[16] += qdot; + wdot[32] -= qdot; } { - // reaction 27: CH2 + O2 => CO2 + H2 + // reaction 0: H2 + O => H + OH const amrex::Real k_f = - 1.01e+15 * exp((-3.3) * logT - (758.795378200279) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[11]); + 0.0508 * exp((2.67) * logT - (3166.2744864099) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[2]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[6] -= qdot; - wdot[11] -= qdot; - wdot[12] += qdot; + wdot[1] -= qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[4] += qdot; } { - // reaction 28: CH2GSG + H => CH + H2 - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[3] * sc[15]); + // reaction 1: H + OH => H2 + O + const amrex::Real k_f = + 0.02231 * exp((2.67) * logT - (2111.97015338246) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[4]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[1] += qdot; wdot[2] += qdot; wdot[3] -= qdot; - wdot[9] += qdot; - wdot[15] -= qdot; + wdot[4] -= qdot; } { - // reaction 31: CH2GSG + H2 => CH3 + H - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[2] * sc[15]); + // reaction 2: H2 + OH => H + H2O + const amrex::Real k_f = + 216 * exp((1.51) * logT - (1726.01806721021) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[4]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] -= qdot; wdot[3] += qdot; - wdot[15] -= qdot; - wdot[16] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; } { - // reaction 32: CH3 + H => CH2GSG + H2 + // reaction 3: H + H2O => H2 + OH const amrex::Real k_f = - 248200000000 * exp((-0.89) * logT - (8116.89488376345) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[16]); + 935.2 * exp((1.51) * logT - (9349.8008758183) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[5]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; wdot[3] -= qdot; - wdot[15] += qdot; - wdot[16] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; } { - // reaction 33: CH2GSG + O2 => CO + H + OH - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[6] * sc[15]); + // reaction 5: H2O + O => 2 OH + const amrex::Real k_f = + 2.97 * exp((2.02) * logT - (6743.15364344982) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[5]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[13] += qdot; - wdot[15] -= qdot; + wdot[1] -= qdot; + wdot[4] += 2.000000 * qdot; + wdot[5] -= qdot; } { - // reaction 34: CH2GSG + OH => CH2O + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[4] * sc[15]); + // reaction 6: 2 OH => H2O + O + const amrex::Real k_f = + 0.3013 * exp((2.02) * logT - (-1937.33384168159) * invT); + const amrex::Real qf = k_f * ((sc[4] * sc[4])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[14] += qdot; - wdot[15] -= qdot; + wdot[1] += qdot; + wdot[4] -= 2.000000 * qdot; + wdot[5] += qdot; } { - // reaction 35: CH3 + OH => CH2O + H2 - const amrex::Real k_f = 22500000 * exp(-(2163.806502127) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[16]); + // reaction 8: H + O2 => O + OH + const amrex::Real k_f = 197000000 * exp(-(8323.15836291014) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; + wdot[1] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + } + + { + // reaction 9: O + OH => H + O2 + const amrex::Real k_f = 15550000 * exp(-(213.841922133716) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[4]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[3] += qdot; wdot[4] -= qdot; - wdot[14] += qdot; - wdot[16] -= qdot; + wdot[6] += qdot; } { - // reaction 36: CH3 + OH => CH2GSG + H2O - const amrex::Real k_f = 26500000 * exp(-(1100.00647061583) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[16]); + // reaction 10: HO2 + OH => H2O + O2 + const amrex::Real k_f = 28900000 * exp(-(-251.60833290236) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[5] += qdot; - wdot[15] += qdot; - wdot[16] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; } { - // reaction 37: CH2GSG + H2O => CH3 + OH - const amrex::Real k_f = - 32360 * exp((0.89) * logT - (609.415510956148) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[15]); + // reaction 11: HO2 + O => O2 + OH + const amrex::Real k_f = 32500000; + const amrex::Real qf = k_f * (sc[1] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[15] -= qdot; - wdot[16] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; } { - // reaction 38: CH3 + O => CH2O + H - const amrex::Real k_f = 80000000; - const amrex::Real qf = k_f * (sc[1] * sc[16]); + // reaction 12: 2 HO2 => H2O2 + O2 + const amrex::Real k_f = 420000000 * exp(-(6028.49539900728) * invT); + const amrex::Real qf = k_f * ((sc[7] * sc[7])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[14] += qdot; - wdot[16] -= qdot; + wdot[6] += qdot; + wdot[7] -= 2.000000 * qdot; + wdot[8] += qdot; } { - // reaction 39: CH3 + HO2 => CH3O + OH - const amrex::Real k_f = 11000000; - const amrex::Real qf = k_f * (sc[7] * sc[16]); + // reaction 13: H + HO2 => H2 + O2 + const amrex::Real k_f = 16600000 * exp(-(412.652762459844) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; wdot[7] -= qdot; - wdot[16] -= qdot; - wdot[17] += qdot; } { - // reaction 40: CH3 + HO2 => CH4 + O2 - const amrex::Real k_f = 3600000; - const amrex::Real qf = k_f * (sc[7] * sc[16]); + // reaction 14: 2 HO2 => H2O2 + O2 + const amrex::Real k_f = 130000 * exp(-(-819.770141595837) * invT); + const amrex::Real qf = k_f * ((sc[7] * sc[7])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[6] += qdot; - wdot[7] -= qdot; - wdot[16] -= qdot; - wdot[18] += qdot; + wdot[7] -= 2.000000 * qdot; + wdot[8] += qdot; } { - // reaction 42: CH3 + O2 => CH2O + OH - const amrex::Real k_f = 747000 * exp(-(7170.83748771726) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[16]); + // reaction 15: H + HO2 => 2 OH + const amrex::Real k_f = 70800000 * exp(-(150.939838908126) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[14] += qdot; - wdot[16] -= qdot; + wdot[3] -= qdot; + wdot[4] += 2.000000 * qdot; + wdot[7] -= qdot; } { - // reaction 44: CH3 + H => CH2 + H2 - const amrex::Real k_f = 90000000 * exp(-(7598.52133198469) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[16]); + // reaction 16: H2O2 + OH => H2O + HO2 + const amrex::Real k_f = 580000000 * exp(-(4810.74629292646) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[8]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[16] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[7] += qdot; + wdot[8] -= qdot; } { - // reaction 45: CH2 + H2 => CH3 + H - const amrex::Real k_f = 18180000 * exp(-(5233.50364603566) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[11]); + // reaction 18: CH + O2 => HCO + O + const amrex::Real k_f = 33000000; + const amrex::Real qf = k_f * (sc[6] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[16] += qdot; + wdot[1] += qdot; + wdot[6] -= qdot; + wdot[9] -= qdot; + wdot[10] += qdot; } { - // reaction 47: 2 CH3 <=> C2H5 + H + // reaction 19: CH2 + O2 => CO2 + 2 H const amrex::Real k_f = - 6840000 * exp((0.1) * logT - (5334.04633586345) * invT); - const amrex::Real qf = k_f * ((sc[16] * sc[16])); - const amrex::Real qr = k_f * - exp(-(-g_RT[3] + 2.000000 * g_RT[16] - g_RT[21])) * - (sc[3] * sc[21]); + 3.29e+15 * exp((-3.3) * logT - (1443.26062269454) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[11]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[16] -= 2.000000 * qdot; - wdot[21] += qdot; + wdot[3] += 2.000000 * qdot; + wdot[6] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; } { - // reaction 48: CH3 + OH => CH2 + H2O - const amrex::Real k_f = 3 * exp((2) * logT - (1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[16]); + // reaction 20: CH2 + O2 => CO + H2O + const amrex::Real k_f = + 72800000000000 * exp((-2.54) * logT - (910.334044940712) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; wdot[5] += qdot; - wdot[11] += qdot; - wdot[16] -= qdot; + wdot[6] -= qdot; + wdot[11] -= qdot; + wdot[13] += qdot; } { - // reaction 49: CH2 + H2O => CH3 + OH - const amrex::Real k_f = 2.623 * exp((2) * logT - (6521.73327832909) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[11]); + // reaction 21: CH2 + O => CO + 2 H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[1] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; + wdot[1] -= qdot; + wdot[3] += 2.000000 * qdot; wdot[11] -= qdot; - wdot[16] += qdot; + wdot[13] += qdot; } { - // reaction 50: CH4 + O => CH3 + OH + // reaction 22: CH2 + O2 => CH2O + O const amrex::Real k_f = - 3150000 * exp((0.5) * logT - (5178.05420163064) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[18]); + 3.29e+15 * exp((-3.3) * logT - (1443.26062269454) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[16] += qdot; - wdot[18] -= qdot; + wdot[1] += qdot; + wdot[6] -= qdot; + wdot[11] -= qdot; + wdot[14] += qdot; } { - // reaction 51: CH4 + H => CH3 + H2 - const amrex::Real k_f = - 0.01727 * exp((3) * logT - (4138.42869874472) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[18]); + // reaction 23: CH2 + H => CH + H2 + const amrex::Real k_f = 1000000000000 * exp((-1.56) * logT); + const amrex::Real qf = k_f * (sc[3] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; wdot[3] -= qdot; - wdot[16] += qdot; - wdot[18] -= qdot; + wdot[9] += qdot; + wdot[11] -= qdot; } { - // reaction 52: CH3 + H2 => CH4 + H + // reaction 24: CH + H2 => CH2 + H const amrex::Real k_f = - 0.000661 * exp((3) * logT - (3896.91992432507) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[16]); + 702600000000 * exp((-1.56) * logT - (1504.59770208948) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] -= qdot; wdot[3] += qdot; - wdot[16] -= qdot; - wdot[18] += qdot; + wdot[9] -= qdot; + wdot[11] += qdot; } { - // reaction 53: CH4 + OH => CH3 + H2O - const amrex::Real k_f = - 0.193 * exp((2.4) * logT - (1059.83468418464) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[18]); + // reaction 25: CH2 + OH => CH + H2O + const amrex::Real k_f = 11.3 * exp((2) * logT - (1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[5] += qdot; - wdot[16] += qdot; - wdot[18] -= qdot; + wdot[9] += qdot; + wdot[11] -= qdot; } { - // reaction 54: CH3 + H2O => CH4 + OH - const amrex::Real k_f = - 0.03199 * exp((2.4) * logT - (8444.03100603644) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[16]); + // reaction 26: CH + H2O => CH2 + OH + const amrex::Real k_f = 34.37 * exp((2) * logT - (10638.0305081117) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; wdot[5] -= qdot; - wdot[16] -= qdot; - wdot[18] += qdot; + wdot[9] -= qdot; + wdot[11] += qdot; } { - // reaction 57: CO + OH => CO2 + H + // reaction 27: CH2 + O2 => CO2 + H2 const amrex::Real k_f = - 0.14 * exp((1.95) * logT - (-677.852977505589) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[13]); + 1.01e+15 * exp((-3.3) * logT - (758.795378200279) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= qdot; + wdot[2] += qdot; + wdot[6] -= qdot; + wdot[11] -= qdot; wdot[12] += qdot; - wdot[13] -= qdot; } { - // reaction 58: CO2 + H => CO + OH - const amrex::Real k_f = - 15.68 * exp((1.95) * logT - (10562.4976865744) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[12]); + // reaction 28: CH2GSG + H => CH + H2 + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[3] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[3] -= qdot; - wdot[4] += qdot; - wdot[12] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 59: HCO + O2 => CO + HO2 - const amrex::Real k_f = 7580000 * exp(-(206.263479146697) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[10] -= qdot; - wdot[13] += qdot; + wdot[9] += qdot; + wdot[15] -= qdot; } { - // reaction 60: HCO + O => CO2 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[1] * sc[10]); + // reaction 31: CH2GSG + H2 => CH3 + H + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[2] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; + wdot[2] -= qdot; wdot[3] += qdot; - wdot[10] -= qdot; - wdot[12] += qdot; - } - - { - // reaction 61: HCO + OH => CO + H2O - const amrex::Real k_f = 102000000; - const amrex::Real qf = k_f * (sc[4] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[10] -= qdot; - wdot[13] += qdot; + wdot[15] -= qdot; + wdot[16] += qdot; } { - // reaction 62: H + HCO => CO + H2 - const amrex::Real k_f = 73400000; - const amrex::Real qf = k_f * (sc[3] * sc[10]); + // reaction 32: CH3 + H => CH2GSG + H2 + const amrex::Real k_f = + 248200000000 * exp((-0.89) * logT - (8116.89488376345) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; wdot[3] -= qdot; - wdot[10] -= qdot; - wdot[13] += qdot; + wdot[15] += qdot; + wdot[16] -= qdot; } { - // reaction 63: HCO + O => CO + OH - const amrex::Real k_f = 30200000; - const amrex::Real qf = k_f * (sc[1] * sc[10]); + // reaction 33: CH2GSG + O2 => CO + H + OH + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[6] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; + wdot[3] += qdot; wdot[4] += qdot; - wdot[10] -= qdot; + wdot[6] -= qdot; wdot[13] += qdot; + wdot[15] -= qdot; } { - // reaction 65: CH3 + HCO => CH4 + CO - const amrex::Real k_f = 121000000; - const amrex::Real qf = k_f * (sc[10] * sc[16]); + // reaction 34: CH2GSG + OH => CH2O + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[4] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[13] += qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[14] += qdot; + wdot[15] -= qdot; + } + + { + // reaction 35: CH3 + OH => CH2O + H2 + const amrex::Real k_f = 22500000 * exp(-(2163.806502127) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[16]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[14] += qdot; wdot[16] -= qdot; - wdot[18] += qdot; } { - // reaction 66: CH2O + OH => H2O + HCO - const amrex::Real k_f = - 3430 * exp((1.18) * logT - (-224.907656614761) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[14]); + // reaction 36: CH3 + OH => CH2GSG + H2O + const amrex::Real k_f = 26500000 * exp(-(1100.00647061583) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[5] += qdot; - wdot[10] += qdot; - wdot[14] -= qdot; + wdot[15] += qdot; + wdot[16] -= qdot; } { - // reaction 67: CH2O + O => HCO + OH + // reaction 37: CH2GSG + H2O => CH3 + OH const amrex::Real k_f = - 416000 * exp((0.57) * logT - (1389.85927011935) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[14]); + 32360 * exp((0.89) * logT - (609.415510956148) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; wdot[4] += qdot; - wdot[10] += qdot; - wdot[14] -= qdot; + wdot[5] -= qdot; + wdot[15] -= qdot; + wdot[16] += qdot; } { - // reaction 68: CH2O + H => H2 + HCO - const amrex::Real k_f = - 933.4 * exp((1.5) * logT - (1497.62311910143) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[14]); + // reaction 38: CH3 + O => CH2O + H + const amrex::Real k_f = 80000000; + const amrex::Real qf = k_f * (sc[1] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[14] -= qdot; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[14] += qdot; + wdot[16] -= qdot; } { - // reaction 69: CH2O + CH3 => CH4 + HCO - const amrex::Real k_f = - 3.636e-12 * exp((5.42) * logT - (502.255521973033) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[16]); + // reaction 39: CH3 + HO2 => CH3O + OH + const amrex::Real k_f = 11000000; + const amrex::Real qf = k_f * (sc[7] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[14] -= qdot; + wdot[4] += qdot; + wdot[7] -= qdot; wdot[16] -= qdot; - wdot[18] += qdot; + wdot[17] += qdot; } { - // reaction 70: 2 CH3O => CH2O + CH3OH - const amrex::Real k_f = 60300000; - const amrex::Real qf = k_f * ((sc[17] * sc[17])); + // reaction 40: CH3 + HO2 => CH4 + O2 + const amrex::Real k_f = 3600000; + const amrex::Real qf = k_f * (sc[7] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[17] -= 2.000000 * qdot; - wdot[19] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[16] -= qdot; + wdot[18] += qdot; } { - // reaction 71: CH3O + O2 => CH2O + HO2 - const amrex::Real k_f = 55000 * exp(-(1219.79719791064) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[17]); + // reaction 42: CH3 + O2 => CH2O + OH + const amrex::Real k_f = 747000 * exp(-(7170.83748771726) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[4] += qdot; wdot[6] -= qdot; - wdot[7] += qdot; wdot[14] += qdot; - wdot[17] -= qdot; + wdot[16] -= qdot; } { - // reaction 73: CH3O + H2 => CH3OH + H - const amrex::Real k_f = - 7467000 * exp((-0.02) * logT - (3937.69557075522) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[17]); + // reaction 44: CH3 + H => CH2 + H2 + const amrex::Real k_f = 90000000 * exp(-(7598.52133198469) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[17] -= qdot; - wdot[19] += qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[16] -= qdot; } { - // reaction 74: CH3OH + OH => CH3O + H2O - const amrex::Real k_f = 1 * exp((2.1) * logT - (249.922557071914) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[19]); + // reaction 45: CH2 + H2 => CH3 + H + const amrex::Real k_f = 18180000 * exp(-(5233.50364603566) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[17] += qdot; - wdot[19] -= qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[16] += qdot; } { - // reaction 75: CH2GSG + CO2 => CH2O + CO - const amrex::Real k_f = 3000000; - const amrex::Real qf = k_f * (sc[12] * sc[15]); - const amrex::Real qr = 0.0; + // reaction 47: 2 CH3 <=> C2H5 + H + const amrex::Real k_f = + 6840000 * exp((0.1) * logT - (5334.04633586345) * invT); + const amrex::Real qf = k_f * ((sc[16] * sc[16])); + const amrex::Real qr = k_f * + exp(-(-g_RT[3] + 2.000000 * g_RT[16] - g_RT[21])) * + (sc[3] * sc[21]); const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[14] += qdot; - wdot[15] -= qdot; + wdot[3] += qdot; + wdot[16] -= 2.000000 * qdot; + wdot[21] += qdot; } { - // reaction 76: H + HOCHO => CO + H2 + OH - const amrex::Real k_f = - 60300000 * exp((-0.35) * logT - (1503.63655825779) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[23]); + // reaction 48: CH3 + OH => CH2 + H2O + const amrex::Real k_f = 3 * exp((2) * logT - (1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[13] += qdot; - wdot[23] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[16] -= qdot; } { - // reaction 78: HOCHO => HCO + OH - const amrex::Real k_f = - 4.593e+18 * exp((-0.46) * logT - (54498.3397458179) * invT); - const amrex::Real qf = k_f * (sc[23]); + // reaction 49: CH2 + H2O => CH3 + OH + const amrex::Real k_f = 2.623 * exp((2) * logT - (6521.73327832909) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[10] += qdot; - wdot[23] -= qdot; + wdot[5] -= qdot; + wdot[11] -= qdot; + wdot[16] += qdot; } { - // reaction 79: HCO + OH => HOCHO - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[4] * sc[10]); + // reaction 50: CH4 + O => CH3 + OH + const amrex::Real k_f = + 3150000 * exp((0.5) * logT - (5178.05420163064) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[10] -= qdot; - wdot[23] += qdot; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[16] += qdot; + wdot[18] -= qdot; } { - // reaction 81: HOCHO + OH => CO2 + H + H2O + // reaction 51: CH4 + H => CH3 + H2 const amrex::Real k_f = - 2.62 * exp((2.06) * logT - (461.001819710362) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[23]); + 0.01727 * exp((3) * logT - (4138.42869874472) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[12] += qdot; - wdot[23] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[18] -= qdot; } { - // reaction 82: 2 CH3O2 => 2 CH3O + O2 + // reaction 52: CH3 + H2 => CH4 + H const amrex::Real k_f = - 14000000000 * exp((-1.61) * logT - (935.95280539683) * invT); - const amrex::Real qf = k_f * ((sc[24] * sc[24])); + 0.000661 * exp((3) * logT - (3896.91992432507) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[17] += 2.000000 * qdot; - wdot[24] -= 2.000000 * qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[16] -= qdot; + wdot[18] += qdot; } { - // reaction 83: CH3 + CH3O2 => 2 CH3O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[24]); + // reaction 53: CH4 + OH => CH3 + H2O + const amrex::Real k_f = + 0.193 * exp((2.4) * logT - (1059.83468418464) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[17] += 2.000000 * qdot; - wdot[24] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[16] += qdot; + wdot[18] -= qdot; } { - // reaction 84: 2 CH3O2 => CH2O + CH3OH + O2 + // reaction 54: CH3 + H2O => CH4 + OH const amrex::Real k_f = - 311000000 * exp((-1.61) * logT - (-528.835426260838) * invT); - const amrex::Real qf = k_f * ((sc[24] * sc[24])); + 0.03199 * exp((2.4) * logT - (8444.03100603644) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[14] += qdot; - wdot[19] += qdot; - wdot[24] -= 2.000000 * qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[16] -= qdot; + wdot[18] += qdot; } { - // reaction 85: CH3O2 + HO2 => CH3O2H + O2 - const amrex::Real k_f = 17500 * exp(-(-1648.08490217704) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[24]); + // reaction 57: CO + OH => CO2 + H + const amrex::Real k_f = + 0.14 * exp((1.95) * logT - (-677.852977505589) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[24] -= qdot; - wdot[25] += qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[12] += qdot; + wdot[13] -= qdot; } { - // reaction 88: CH3O2H => CH3O + OH - const amrex::Real k_f = 631000000000000 * exp(-(21286.0398027063) * invT); - const amrex::Real qf = k_f * (sc[25]); + // reaction 58: CO2 + H => CO + OH + const amrex::Real k_f = + 15.68 * exp((1.95) * logT - (10562.4976865744) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[12]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[4] += qdot; - wdot[17] += qdot; - wdot[25] -= qdot; + wdot[12] -= qdot; + wdot[13] += qdot; } { - // reaction 89: C2H2 + O => CH2 + CO - const amrex::Real k_f = 6.12 * exp((2) * logT - (956.161986695548) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[26]); + // reaction 59: HCO + O2 => CO + HO2 + const amrex::Real k_f = 7580000 * exp(-(206.263479146697) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[11] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[10] -= qdot; wdot[13] += qdot; - wdot[26] -= qdot; } { - // reaction 90: C2H2 + O => H + HCCO - const amrex::Real k_f = 14.3 * exp((2) * logT - (956.161986695548) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[26]); + // reaction 60: HCO + O => CO2 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[1] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[1] -= qdot; wdot[3] += qdot; - wdot[26] -= qdot; - wdot[27] += qdot; + wdot[10] -= qdot; + wdot[12] += qdot; } { - // reaction 91: C2H3 + H => C2H2 + H2 - const amrex::Real k_f = 20000000 * exp(-(1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[28]); + // reaction 61: HCO + OH => CO + H2O + const amrex::Real k_f = 102000000; + const amrex::Real qf = k_f * (sc[4] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[26] += qdot; - wdot[28] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[10] -= qdot; + wdot[13] += qdot; } { - // reaction 92: C2H3 + O2 => CH2CHO + O - const amrex::Real k_f = - 350000000 * exp((-0.61) * logT - (2646.93979079946) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[28]); + // reaction 62: H + HCO => CO + H2 + const amrex::Real k_f = 73400000; + const amrex::Real qf = k_f * (sc[3] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[6] -= qdot; - wdot[28] -= qdot; - wdot[29] += qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[10] -= qdot; + wdot[13] += qdot; } { - // reaction 93: C2H3 + CH3 => C3H6 - const amrex::Real k_f = - 4.712e+53 * exp((-13.19) * logT - (14864.9750183715) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[28]); + // reaction 63: HCO + O => CO + OH + const amrex::Real k_f = 30200000; + const amrex::Real qf = k_f * (sc[1] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[28] -= qdot; - wdot[30] += qdot; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[13] += qdot; } { - // reaction 94: C2H3 + O2 => C2H2 + HO2 - const amrex::Real k_f = - 2.12e-12 * exp((6) * logT - (4772.5018263253) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[28]); + // reaction 65: CH3 + HCO => CH4 + CO + const amrex::Real k_f = 121000000; + const amrex::Real qf = k_f * (sc[10] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[26] += qdot; - wdot[28] -= qdot; + wdot[10] -= qdot; + wdot[13] += qdot; + wdot[16] -= qdot; + wdot[18] += qdot; } { - // reaction 95: C2H3 + O2 => CH2O + HCO + // reaction 66: CH2O + OH => H2O + HCO const amrex::Real k_f = - 1.7e+23 * exp((-5.31) * logT - (3270.90832773068) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[28]); + 3430 * exp((1.18) * logT - (-224.907656614761) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[14]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; wdot[10] += qdot; - wdot[14] += qdot; - wdot[28] -= qdot; + wdot[14] -= qdot; } { - // reaction 97: C2H4 + CH3 => C2H3 + CH4 + // reaction 67: CH2O + O => HCO + OH const amrex::Real k_f = - 6.62e-06 * exp((3.7) * logT - (4780.55832514484) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[31]); + 416000 * exp((0.57) * logT - (1389.85927011935) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[14]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[18] += qdot; - wdot[28] += qdot; - wdot[31] -= qdot; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[10] += qdot; + wdot[14] -= qdot; } { - // reaction 98: C2H4 + O => CH3 + HCO + // reaction 68: CH2O + H => H2 + HCO const amrex::Real k_f = - 10.2 * exp((1.88) * logT - (90.0858475123609) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[31]); + 933.4 * exp((1.5) * logT - (1497.62311910143) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[14]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; wdot[10] += qdot; - wdot[16] += qdot; - wdot[31] -= qdot; + wdot[14] -= qdot; } { - // reaction 99: C2H4 + OH => C2H3 + H2O - const amrex::Real k_f = 20500000 * exp(-(2994.16432237137) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[31]); + // reaction 69: CH2O + CH3 => CH4 + HCO + const amrex::Real k_f = + 3.636e-12 * exp((5.42) * logT - (502.255521973033) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[28] += qdot; - wdot[31] -= qdot; + wdot[10] += qdot; + wdot[14] -= qdot; + wdot[16] -= qdot; + wdot[18] += qdot; } { - // reaction 101: C2H4 + O => CH2CHO + H - const amrex::Real k_f = - 3.39 * exp((1.88) * logT - (90.0858475123609) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[31]); + // reaction 70: 2 CH3O => CH2O + CH3OH + const amrex::Real k_f = 60300000; + const amrex::Real qf = k_f * ((sc[17] * sc[17])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[29] += qdot; - wdot[31] -= qdot; + wdot[14] += qdot; + wdot[17] -= 2.000000 * qdot; + wdot[19] += qdot; } { - // reaction 102: C2H4 + H => C2H3 + H2 - const amrex::Real k_f = - 8.42e-09 * exp((4.62) * logT - (1299.77342260698) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[31]); + // reaction 71: CH3O + O2 => CH2O + HO2 + const amrex::Real k_f = 55000 * exp(-(1219.79719791064) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[28] += qdot; - wdot[31] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[14] += qdot; + wdot[17] -= qdot; } { - // reaction 103: C2H3 + H2 => C2H4 + H + // reaction 73: CH3O + H2 => CH3OH + H const amrex::Real k_f = - 5.723e-07 * exp((3.79) * logT - (1626.91457704663) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[28]); + 7467000 * exp((-0.02) * logT - (3937.69557075522) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] -= qdot; wdot[3] += qdot; - wdot[28] -= qdot; - wdot[31] += qdot; + wdot[17] -= qdot; + wdot[19] += qdot; } { - // reaction 104: C2H5 + H => C2H6 - const amrex::Real k_f = - 583100 * exp((0.599) * logT - (-1465.87014748915) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[21]); + // reaction 74: CH3OH + OH => CH3O + H2O + const amrex::Real k_f = 1 * exp((2.1) * logT - (249.922557071914) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[20] += qdot; - wdot[21] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[17] += qdot; + wdot[19] -= qdot; } { - // reaction 105: C2H5 + CH3O2 => C2H5O + CH3O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[21] * sc[24]); + // reaction 75: CH2GSG + CO2 => CH2O + CO + const amrex::Real k_f = 3000000; + const amrex::Real qf = k_f * (sc[12] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[21] -= qdot; - wdot[24] -= qdot; - wdot[32] += qdot; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[14] += qdot; + wdot[15] -= qdot; } { - // reaction 106: C2H5 + HO2 => C2H5O + OH - const amrex::Real k_f = 32000000; - const amrex::Real qf = k_f * (sc[7] * sc[21]); + // reaction 76: H + HOCHO => CO + H2 + OH + const amrex::Real k_f = + 60300000 * exp((-0.35) * logT - (1503.63655825779) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; wdot[4] += qdot; - wdot[7] -= qdot; - wdot[21] -= qdot; - wdot[32] += qdot; + wdot[13] += qdot; + wdot[23] -= qdot; } { - // reaction 107: C2H5 + O2 => C2H4 + HO2 - const amrex::Real k_f = - 1.22e+24 * exp((-5.76) * logT - (5082.43800296109) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[21]); + // reaction 78: HOCHO => HCO + OH + const amrex::Real k_f = + 4.593e+18 * exp((-0.46) * logT - (54498.3397458179) * invT); + const amrex::Real qf = k_f * (sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[21] -= qdot; - wdot[31] += qdot; + wdot[4] += qdot; + wdot[10] += qdot; + wdot[23] -= qdot; } { - // reaction 108: C2H6 + O => C2H5 + OH - const amrex::Real k_f = 13 * exp((2.13) * logT - (2611.69952769315) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[20]); + // reaction 79: HCO + OH => HOCHO + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[4] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[20] -= qdot; - wdot[21] += qdot; + wdot[4] -= qdot; + wdot[10] -= qdot; + wdot[23] += qdot; } { - // reaction 109: C2H6 + OH => C2H5 + H2O - const amrex::Real k_f = 58 * exp((1.73) * logT - (583.675978500236) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); + // reaction 81: HOCHO + OH => CO2 + H + H2O + const amrex::Real k_f = + 2.62 * exp((2.06) * logT - (461.001819710362) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] += qdot; wdot[4] -= qdot; wdot[5] += qdot; - wdot[20] -= qdot; - wdot[21] += qdot; + wdot[12] += qdot; + wdot[23] -= qdot; } { - // reaction 110: C2H6 + H => C2H5 + H2 + // reaction 82: 2 CH3O2 => 2 CH3O + O2 const amrex::Real k_f = - 0.000554 * exp((3.5) * logT - (2600.15573737959) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[20]); + 14000000000 * exp((-1.61) * logT - (935.95280539683) * invT); + const amrex::Real qf = k_f * ((sc[24] * sc[24])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[20] -= qdot; - wdot[21] += qdot; + wdot[6] += qdot; + wdot[17] += 2.000000 * qdot; + wdot[24] -= 2.000000 * qdot; } { - // reaction 111: HCCO + O => 2 CO + H - const amrex::Real k_f = 80000000; - const amrex::Real qf = k_f * (sc[1] * sc[27]); + // reaction 83: CH3 + CH3O2 => 2 CH3O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[13] += 2.000000 * qdot; - wdot[27] -= qdot; + wdot[16] -= qdot; + wdot[17] += 2.000000 * qdot; + wdot[24] -= qdot; } { - // reaction 112: HCCO + OH => 2 HCO - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[4] * sc[27]); + // reaction 84: 2 CH3O2 => CH2O + CH3OH + O2 + const amrex::Real k_f = + 311000000 * exp((-1.61) * logT - (-528.835426260838) * invT); + const amrex::Real qf = k_f * ((sc[24] * sc[24])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[10] += 2.000000 * qdot; - wdot[27] -= qdot; + wdot[6] += qdot; + wdot[14] += qdot; + wdot[19] += qdot; + wdot[24] -= 2.000000 * qdot; } { - // reaction 113: HCCO + O2 => CO2 + HCO - const amrex::Real k_f = 240000 * exp(-(-429.731936097256) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[27]); + // reaction 85: CH3O2 + HO2 => CH3O2H + O2 + const amrex::Real k_f = 17500 * exp(-(-1648.08490217704) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[10] += qdot; - wdot[12] += qdot; - wdot[27] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[24] -= qdot; + wdot[25] += qdot; } { - // reaction 114: H + HCCO => CH2GSG + CO - const amrex::Real k_f = 110000000; - const amrex::Real qf = k_f * (sc[3] * sc[27]); + // reaction 88: CH3O2H => CH3O + OH + const amrex::Real k_f = 631000000000000 * exp(-(21286.0398027063) * invT); + const amrex::Real qf = k_f * (sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[13] += qdot; - wdot[15] += qdot; - wdot[27] -= qdot; + wdot[4] += qdot; + wdot[17] += qdot; + wdot[25] -= qdot; } { - // reaction 115: CH2GSG + CO => H + HCCO - const amrex::Real k_f = - 2046000 * exp((0.89) * logT - (14004.555034512) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[15]); + // reaction 89: C2H2 + O => CH2 + CO + const amrex::Real k_f = 6.12 * exp((2) * logT - (956.161986695548) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[13] -= qdot; - wdot[15] -= qdot; - wdot[27] += qdot; + wdot[1] -= qdot; + wdot[11] += qdot; + wdot[13] += qdot; + wdot[26] -= qdot; } { - // reaction 116: CH2CO + O => HCCO + OH - const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[22]); + // reaction 90: C2H2 + O => H + HCCO + const amrex::Real k_f = 14.3 * exp((2) * logT - (956.161986695548) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[1] -= qdot; - wdot[4] += qdot; - wdot[22] -= qdot; + wdot[3] += qdot; + wdot[26] -= qdot; wdot[27] += qdot; } { - // reaction 117: CH2CO + H => H2 + HCCO - const amrex::Real k_f = 200000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[22]); + // reaction 91: C2H3 + H => C2H2 + H2 + const amrex::Real k_f = 20000000 * exp(-(1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; wdot[3] -= qdot; - wdot[22] -= qdot; - wdot[27] += qdot; + wdot[26] += qdot; + wdot[28] -= qdot; } { - // reaction 118: H2 + HCCO => CH2CO + H - const amrex::Real k_f = 652200 * exp(-(422.757353109203) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[27]); + // reaction 92: C2H3 + O2 => CH2CHO + O + const amrex::Real k_f = + 350000000 * exp((-0.61) * logT - (2646.93979079946) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[22] += qdot; - wdot[27] -= qdot; + wdot[1] += qdot; + wdot[6] -= qdot; + wdot[28] -= qdot; + wdot[29] += qdot; } { - // reaction 119: CH2CO + H => CH3 + CO - const amrex::Real k_f = 11000000 * exp(-(1710.98698540263) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[22]); + // reaction 93: C2H3 + CH3 => C3H6 + const amrex::Real k_f = + 4.712e+53 * exp((-13.19) * logT - (14864.9750183715) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[13] += qdot; - wdot[16] += qdot; - wdot[22] -= qdot; + wdot[16] -= qdot; + wdot[28] -= qdot; + wdot[30] += qdot; } { - // reaction 120: CH2CO + O => CH2 + CO2 - const amrex::Real k_f = 1750000 * exp(-(679.292177169791) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[22]); + // reaction 94: C2H3 + O2 => C2H2 + HO2 + const amrex::Real k_f = + 2.12e-12 * exp((6) * logT - (4772.5018263253) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[11] += qdot; - wdot[12] += qdot; - wdot[22] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[26] += qdot; + wdot[28] -= qdot; } { - // reaction 121: CH2CO + OH => H2O + HCCO - const amrex::Real k_f = 10000000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[22]); + // reaction 95: C2H3 + O2 => CH2O + HCO + const amrex::Real k_f = + 1.7e+23 * exp((-5.31) * logT - (3270.90832773068) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[22] -= qdot; - wdot[27] += qdot; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[14] += qdot; + wdot[28] -= qdot; } { - // reaction 122: CH2CHO + O2 => CH2O + CO + OH - const amrex::Real k_f = 20000000 * exp(-(2113.53515721311) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[29]); + // reaction 97: C2H4 + CH3 => C2H3 + CH4 + const amrex::Real k_f = + 6.62e-06 * exp((3.7) * logT - (4780.55832514484) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[13] += qdot; - wdot[14] += qdot; - wdot[29] -= qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + wdot[28] += qdot; + wdot[31] -= qdot; } { - // reaction 123: CH2CHO => CH2CO + H + // reaction 98: C2H4 + O => CH3 + HCO const amrex::Real k_f = - 3.094e+15 * exp((-0.26) * logT - (25573.4860526958) * invT); - const amrex::Real qf = k_f * (sc[29]); + 10.2 * exp((1.88) * logT - (90.0858475123609) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[22] += qdot; - wdot[29] -= qdot; + wdot[1] -= qdot; + wdot[10] += qdot; + wdot[16] += qdot; + wdot[31] -= qdot; } { - // reaction 124: CH2CO + H => CH2CHO - const amrex::Real k_f = 50000000 * exp(-(6189.53982856476) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[22]); + // reaction 99: C2H4 + OH => C2H3 + H2O + const amrex::Real k_f = 20500000 * exp(-(2994.16432237137) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[22] -= qdot; - wdot[29] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[28] += qdot; + wdot[31] -= qdot; } { - // reaction 127: C2H5O2 => C2H5 + O2 + // reaction 101: C2H4 + O => CH2CHO + H const amrex::Real k_f = - 4.93e+50 * exp((-11.5) * logT - (21260.9041302494) * invT); - const amrex::Real qf = k_f * (sc[34]); + 3.39 * exp((1.88) * logT - (90.0858475123609) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[21] += qdot; - wdot[34] -= qdot; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[29] += qdot; + wdot[31] -= qdot; } { - // reaction 128: C2H5 + O2 => C2H5O2 + // reaction 102: C2H4 + H => C2H3 + H2 const amrex::Real k_f = - 1.09e+42 * exp((-11.54) * logT - (5142.818970691) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[21]); + 8.42e-09 * exp((4.62) * logT - (1299.77342260698) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[21] -= qdot; - wdot[34] += qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[28] += qdot; + wdot[31] -= qdot; } { - // reaction 129: C2H5O2 => C2H4 + HO2 + // reaction 103: C2H3 + H2 => C2H4 + H const amrex::Real k_f = - 3.37e+55 * exp((-13.42) * logT - (22478.6532363302) * invT); - const amrex::Real qf = k_f * (sc[34]); + 5.723e-07 * exp((3.79) * logT - (1626.91457704663) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[7] += qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[28] -= qdot; wdot[31] += qdot; - wdot[34] -= qdot; } { - // reaction 130: C3H2 + O2 => CO + H + HCCO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[6] * sc[35]); + // reaction 104: C2H5 + H => C2H6 + const amrex::Real k_f = + 583100 * exp((0.599) * logT - (-1465.87014748915) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[13] += qdot; - wdot[27] += qdot; - wdot[35] -= qdot; + wdot[3] -= qdot; + wdot[20] += qdot; + wdot[21] -= qdot; } { - // reaction 131: C3H2 + OH => C2H2 + HCO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[4] * sc[35]); + // reaction 105: C2H5 + CH3O2 => C2H5O + CH3O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[21] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[10] += qdot; - wdot[26] += qdot; - wdot[35] -= qdot; + wdot[17] += qdot; + wdot[21] -= qdot; + wdot[24] -= qdot; + wdot[32] += qdot; } { - // reaction 132: C3H3 + O2 => CH2CO + HCO - const amrex::Real k_f = 30100 * exp(-(1444.22176652623) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[36]); + // reaction 106: C2H5 + HO2 => C2H5O + OH + const amrex::Real k_f = 32000000; + const amrex::Real qf = k_f * (sc[7] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[10] += qdot; - wdot[22] += qdot; - wdot[36] -= qdot; + wdot[4] += qdot; + wdot[7] -= qdot; + wdot[21] -= qdot; + wdot[32] += qdot; } { - // reaction 133: C3H3 + HO2 => C3H4XA + O2 + // reaction 107: C2H5 + O2 => C2H4 + HO2 const amrex::Real k_f = - 117500 * exp((0.3) * logT - (19.1222333005793) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[36]); + 1.22e+24 * exp((-5.76) * logT - (5082.43800296109) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[36] -= qdot; - wdot[37] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[21] -= qdot; + wdot[31] += qdot; } { - // reaction 134: C3H3 + H => C3H2 + H2 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[3] * sc[36]); + // reaction 108: C2H6 + O => C2H5 + OH + const amrex::Real k_f = 13 * exp((2.13) * logT - (2611.69952769315) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[20] -= qdot; + wdot[21] += qdot; } { - // reaction 135: C3H3 + OH => C3H2 + H2O - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[4] * sc[36]); + // reaction 109: C2H6 + OH => C2H5 + H2O + const amrex::Real k_f = 58 * exp((1.73) * logT - (583.675978500236) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[5] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[20] -= qdot; + wdot[21] += qdot; } { - // reaction 136: C3H2 + H2O => C3H3 + OH - const amrex::Real k_f = 1343000000 * exp(-(7890.42222331803) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[35]); + // reaction 110: C2H6 + H => C2H5 + H2 + const amrex::Real k_f = + 0.000554 * exp((3.5) * logT - (2600.15573737959) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[35] -= qdot; - wdot[36] += qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[20] -= qdot; + wdot[21] += qdot; } { - // reaction 137: C3H4XA + H => C3H3 + H2 - const amrex::Real k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[37]); + // reaction 111: HCCO + O => 2 CO + H + const amrex::Real k_f = 80000000; + const amrex::Real qf = k_f * (sc[1] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[36] += qdot; - wdot[37] -= qdot; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[13] += 2.000000 * qdot; + wdot[27] -= qdot; } { - // reaction 138: C3H4XA + OH => C3H3 + H2O - const amrex::Real k_f = 10 * exp((2) * logT - (503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[37]); + // reaction 112: HCCO + OH => 2 HCO + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[4] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; - wdot[5] += qdot; - wdot[36] += qdot; - wdot[37] -= qdot; + wdot[10] += 2.000000 * qdot; + wdot[27] -= qdot; } { - // reaction 139: C3H4XA + O => C2H4 + CO - const amrex::Real k_f = 7800000 * exp(-(805.096343620971) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[37]); + // reaction 113: HCCO + O2 => CO2 + HCO + const amrex::Real k_f = 240000 * exp(-(-429.731936097256) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[13] += qdot; - wdot[31] += qdot; - wdot[37] -= qdot; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[12] += qdot; + wdot[27] -= qdot; } { - // reaction 140: C3H5XA + H => C3H4XA + H2 - const amrex::Real k_f = 18100000; - const amrex::Real qf = k_f * (sc[3] * sc[38]); + // reaction 114: H + HCCO => CH2GSG + CO + const amrex::Real k_f = 110000000; + const amrex::Real qf = k_f * (sc[3] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; wdot[3] -= qdot; - wdot[37] += qdot; - wdot[38] -= qdot; + wdot[13] += qdot; + wdot[15] += qdot; + wdot[27] -= qdot; } { - // reaction 141: C3H5XA + HO2 => C3H6 + O2 + // reaction 115: CH2GSG + CO => H + HCCO const amrex::Real k_f = - 33320 * exp((0.34) * logT - (-279.753241020818) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[38]); + 2046000 * exp((0.89) * logT - (14004.555034512) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[30] += qdot; - wdot[38] -= qdot; + wdot[3] += qdot; + wdot[13] -= qdot; + wdot[15] -= qdot; + wdot[27] += qdot; } { - // reaction 142: C3H5XA + H => C3H6 - const amrex::Real k_f = - 4.887e+50 * exp((-12.25) * logT - (14130.3592009631) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[38]); + // reaction 116: CH2CO + O => HCCO + OH + const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[30] += qdot; - wdot[38] -= qdot; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[22] -= qdot; + wdot[27] += qdot; } { - // reaction 143: C3H5XA => C2H2 + CH3 - const amrex::Real k_f = - 2.397e+48 * exp((-9.9) * logT - (41304.059154418) * invT); - const amrex::Real qf = k_f * (sc[38]); + // reaction 117: CH2CO + H => H2 + HCCO + const amrex::Real k_f = 200000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[26] += qdot; - wdot[38] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[22] -= qdot; + wdot[27] += qdot; } { - // reaction 144: C3H5XA => C3H4XA + H - const amrex::Real k_f = - 6.663e+15 * exp((-0.43) * logT - (31813.3022583411) * invT); - const amrex::Real qf = k_f * (sc[38]); + // reaction 118: H2 + HCCO => CH2CO + H + const amrex::Real k_f = 652200 * exp(-(422.757353109203) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; wdot[3] += qdot; - wdot[37] += qdot; - wdot[38] -= qdot; + wdot[22] += qdot; + wdot[27] -= qdot; } { - // reaction 145: C3H4XA + H => C3H5XA - const amrex::Real k_f = - 240000 * exp((0.69) * logT - (1513.13728890819) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[37]); + // reaction 119: CH2CO + H => CH3 + CO + const amrex::Real k_f = 11000000 * exp(-(1710.98698540263) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[37] -= qdot; - wdot[38] += qdot; + wdot[13] += qdot; + wdot[16] += qdot; + wdot[22] -= qdot; } { - // reaction 146: C3H5XA + CH2O => C3H6 + HCO - const amrex::Real k_f = 630 * exp((1.9) * logT - (9153.51618315451) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[38]); + // reaction 120: CH2CO + O => CH2 + CO2 + const amrex::Real k_f = 1750000 * exp(-(679.292177169791) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[14] -= qdot; - wdot[30] += qdot; - wdot[38] -= qdot; + wdot[1] -= qdot; + wdot[11] += qdot; + wdot[12] += qdot; + wdot[22] -= qdot; + } + + { + // reaction 121: CH2CO + OH => H2O + HCCO + const amrex::Real k_f = 10000000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[22] -= qdot; + wdot[27] += qdot; } { - // reaction 147: 2 C3H5XA => C3H4XA + C3H6 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * ((sc[38] * sc[38])); + // reaction 122: CH2CHO + O2 => CH2O + CO + OH + const amrex::Real k_f = 20000000 * exp(-(2113.53515721311) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[30] += qdot; - wdot[37] += qdot; - wdot[38] -= 2.000000 * qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[13] += qdot; + wdot[14] += qdot; + wdot[29] -= qdot; } { - // reaction 148: C3H6 + H => C2H4 + CH3 + // reaction 123: CH2CHO => CH2CO + H const amrex::Real k_f = - 4.83e+27 * exp((-5.81) * logT - (9309.50831738731) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[30]); + 3.094e+15 * exp((-0.26) * logT - (25573.4860526958) * invT); + const amrex::Real qf = k_f * (sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[30] -= qdot; - wdot[31] += qdot; + wdot[3] += qdot; + wdot[22] += qdot; + wdot[29] -= qdot; } { - // reaction 149: C3H6 + H => C3H5XA + H2 - const amrex::Real k_f = - 0.173 * exp((2.5) * logT - (1254.0712850186) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[30]); + // reaction 124: CH2CO + H => CH2CHO + const amrex::Real k_f = 50000000 * exp(-(6189.53982856476) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; wdot[3] -= qdot; - wdot[30] -= qdot; - wdot[38] += qdot; + wdot[22] -= qdot; + wdot[29] += qdot; } { - // reaction 150: C3H6 + O => C2H5 + HCO + // reaction 127: C2H5O2 => C2H5 + O2 const amrex::Real k_f = - 15.8 * exp((1.76) * logT - (-611.941658618487) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[30]); + 4.93e+50 * exp((-11.5) * logT - (21260.9041302494) * invT); + const amrex::Real qf = k_f * (sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[10] += qdot; + wdot[6] += qdot; wdot[21] += qdot; - wdot[30] -= qdot; + wdot[34] -= qdot; } { - // reaction 151: C3H6 + O => C3H5XA + OH + // reaction 128: C2H5 + O2 => C2H5O2 const amrex::Real k_f = - 524000 * exp((0.7) * logT - (2960.96711892823) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[30]); + 1.09e+42 * exp((-11.54) * logT - (5142.818970691) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[30] -= qdot; - wdot[38] += qdot; + wdot[6] -= qdot; + wdot[21] -= qdot; + wdot[34] += qdot; } { - // reaction 152: C3H6 + O => CH2CO + CH3 + H - const amrex::Real k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[30]); + // reaction 129: C2H5O2 => C2H4 + HO2 + const amrex::Real k_f = + 3.37e+55 * exp((-13.42) * logT - (22478.6532363302) * invT); + const amrex::Real qf = k_f * (sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[3] += qdot; - wdot[16] += qdot; - wdot[22] += qdot; - wdot[30] -= qdot; + wdot[7] += qdot; + wdot[31] += qdot; + wdot[34] -= qdot; } { - // reaction 153: C3H6 + OH => C3H5XA + H2O - const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.978695076439) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[30]); + // reaction 130: C3H2 + O2 => CO + H + HCCO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[6] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[30] -= qdot; - wdot[38] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[13] += qdot; + wdot[27] += qdot; + wdot[35] -= qdot; } { - // reaction 154: NXC3H7 + O2 => C3H6 + HO2 - const amrex::Real k_f = 300000 * exp(-(1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[39]); + // reaction 131: C3H2 + OH => C2H2 + HCO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[4] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[30] += qdot; - wdot[39] -= qdot; + wdot[4] -= qdot; + wdot[10] += qdot; + wdot[26] += qdot; + wdot[35] -= qdot; } { - // reaction 155: NXC3H7 => C2H4 + CH3 - const amrex::Real k_f = - 228400000000000 * exp((-0.55) * logT - (14291.4036305206) * invT); - const amrex::Real qf = k_f * (sc[39]); + // reaction 132: C3H3 + O2 => CH2CO + HCO + const amrex::Real k_f = 30100 * exp(-(1444.22176652623) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[31] += qdot; - wdot[39] -= qdot; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[22] += qdot; + wdot[36] -= qdot; } { - // reaction 156: C2H4 + CH3 => NXC3H7 - const amrex::Real k_f = 410000 * exp(-(3625.22821429044) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[31]); + // reaction 133: C3H3 + HO2 => C3H4XA + O2 + const amrex::Real k_f = + 117500 * exp((0.3) * logT - (19.1222333005793) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[31] -= qdot; - wdot[39] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[36] -= qdot; + wdot[37] += qdot; } { - // reaction 157: NXC3H7 => C3H6 + H - const amrex::Real k_f = - 2.667e+15 * exp((-0.64) * logT - (18528.4527314297) * invT); - const amrex::Real qf = k_f * (sc[39]); + // reaction 134: C3H3 + H => C3H2 + H2 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[3] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[30] += qdot; - wdot[39] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 158: C3H6 + H => NXC3H7 - const amrex::Real k_f = 10000000 * exp(-(1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[30]); + // reaction 135: C3H3 + OH => C3H2 + H2O + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[4] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[30] -= qdot; - wdot[39] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 159: NXC3H7O2 => NXC3H7 + O2 - const amrex::Real k_f = - 3.364e+19 * exp((-1.32) * logT - (17995.0480978434) * invT); - const amrex::Real qf = k_f * (sc[40]); + // reaction 136: C3H2 + H2O => C3H3 + OH + const amrex::Real k_f = 1343000000 * exp(-(7890.42222331803) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[39] += qdot; - wdot[40] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[35] -= qdot; + wdot[36] += qdot; } { - // reaction 160: NXC3H7 + O2 => NXC3H7O2 - const amrex::Real k_f = 4520000; - const amrex::Real qf = k_f * (sc[6] * sc[39]); + // reaction 137: C3H4XA + H => C3H3 + H2 + const amrex::Real k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[39] -= qdot; - wdot[40] += qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[36] += qdot; + wdot[37] -= qdot; } { - // reaction 161: C4H6 => 2 C2H3 - const amrex::Real k_f = - 4.027e+19 * exp((-1) * logT - (49390.7660703998) * invT); - const amrex::Real qf = k_f * (sc[41]); + // reaction 138: C3H4XA + OH => C3H3 + H2O + const amrex::Real k_f = 10 * exp((2) * logT - (503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] += 2.000000 * qdot; - wdot[41] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[36] += qdot; + wdot[37] -= qdot; } { - // reaction 162: 2 C2H3 => C4H6 - const amrex::Real k_f = 12600000; - const amrex::Real qf = k_f * ((sc[28] * sc[28])); + // reaction 139: C3H4XA + O => C2H4 + CO + const amrex::Real k_f = 7800000 * exp(-(805.096343620971) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] -= 2.000000 * qdot; - wdot[41] += qdot; + wdot[1] -= qdot; + wdot[13] += qdot; + wdot[31] += qdot; + wdot[37] -= qdot; } { - // reaction 163: C4H6 + OH => C3H5XA + CH2O - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[4] * sc[41]); + // reaction 140: C3H5XA + H => C3H4XA + H2 + const amrex::Real k_f = 18100000; + const amrex::Real qf = k_f * (sc[3] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[14] += qdot; - wdot[38] += qdot; - wdot[41] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[37] += qdot; + wdot[38] -= qdot; } { - // reaction 164: C4H6 + OH => C2H5 + CH2CO - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[4] * sc[41]); + // reaction 141: C3H5XA + HO2 => C3H6 + O2 + const amrex::Real k_f = + 33320 * exp((0.34) * logT - (-279.753241020818) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[21] += qdot; - wdot[22] += qdot; - wdot[41] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[30] += qdot; + wdot[38] -= qdot; } { - // reaction 165: C4H6 + O => C2H4 + CH2CO - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[1] * sc[41]); + // reaction 142: C3H5XA + H => C3H6 + const amrex::Real k_f = + 4.887e+50 * exp((-12.25) * logT - (14130.3592009631) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[22] += qdot; - wdot[31] += qdot; - wdot[41] -= qdot; + wdot[3] -= qdot; + wdot[30] += qdot; + wdot[38] -= qdot; } { - // reaction 166: C4H6 + H => C2H3 + C2H4 - const amrex::Real k_f = 10000000 * exp(-(2365.14349011547) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[41]); + // reaction 143: C3H5XA => C2H2 + CH3 + const amrex::Real k_f = + 2.397e+48 * exp((-9.9) * logT - (41304.059154418) * invT); + const amrex::Real qf = k_f * (sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[28] += qdot; - wdot[31] += qdot; - wdot[41] -= qdot; + wdot[16] += qdot; + wdot[26] += qdot; + wdot[38] -= qdot; } { - // reaction 167: C4H6 + O => C3H4XA + CH2O - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[1] * sc[41]); + // reaction 144: C3H5XA => C3H4XA + H + const amrex::Real k_f = + 6.663e+15 * exp((-0.43) * logT - (31813.3022583411) * invT); + const amrex::Real qf = k_f * (sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] += qdot; + wdot[3] += qdot; wdot[37] += qdot; - wdot[41] -= qdot; + wdot[38] -= qdot; } { - // reaction 168: C4H7 + H => C4H8X1 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[3] * sc[42]); + // reaction 145: C3H4XA + H => C3H5XA + const amrex::Real k_f = + 240000 * exp((0.69) * logT - (1513.13728890819) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[42] -= qdot; - wdot[43] += qdot; + wdot[37] -= qdot; + wdot[38] += qdot; } { - // reaction 169: C3H5XA + C4H7 => C3H6 + C4H6 - const amrex::Real k_f = 6310000; - const amrex::Real qf = k_f * (sc[38] * sc[42]); + // reaction 146: C3H5XA + CH2O => C3H6 + HCO + const amrex::Real k_f = 630 * exp((1.9) * logT - (9153.51618315451) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[14] -= qdot; wdot[30] += qdot; wdot[38] -= qdot; - wdot[41] += qdot; - wdot[42] -= qdot; } { - // reaction 170: C2H5 + C4H7 => C2H6 + C4H6 - const amrex::Real k_f = 3980000; - const amrex::Real qf = k_f * (sc[21] * sc[42]); + // reaction 147: 2 C3H5XA => C3H4XA + C3H6 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * ((sc[38] * sc[38])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[21] -= qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[30] += qdot; + wdot[37] += qdot; + wdot[38] -= 2.000000 * qdot; } { - // reaction 171: C4H7 => C4H6 + H - const amrex::Real k_f = 120000000000000 * exp(-(24808.5564633394) * invT); - const amrex::Real qf = k_f * (sc[42]); + // reaction 148: C3H6 + H => C2H4 + CH3 + const amrex::Real k_f = + 4.83e+27 * exp((-5.81) * logT - (9309.50831738731) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[3] -= qdot; + wdot[16] += qdot; + wdot[30] -= qdot; + wdot[31] += qdot; } { - // reaction 172: C4H6 + H => C4H7 - const amrex::Real k_f = 40000000 * exp(-(654.156504712845) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[41]); + // reaction 149: C3H6 + H => C3H5XA + H2 + const amrex::Real k_f = + 0.173 * exp((2.5) * logT - (1254.0712850186) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[3] -= qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[30] -= qdot; + wdot[38] += qdot; } { - // reaction 173: C4H7 + CH3 => C4H6 + CH4 - const amrex::Real k_f = 8000000; - const amrex::Real qf = k_f * (sc[16] * sc[42]); + // reaction 150: C3H6 + O => C2H5 + HCO + const amrex::Real k_f = + 15.8 * exp((1.76) * logT - (-611.941658618487) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[18] += qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[1] -= qdot; + wdot[10] += qdot; + wdot[21] += qdot; + wdot[30] -= qdot; } { - // reaction 174: C4H7 + HO2 => C4H8X1 + O2 - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[7] * sc[42]); + // reaction 151: C3H6 + O => C3H5XA + OH + const amrex::Real k_f = + 524000 * exp((0.7) * logT - (2960.96711892823) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[42] -= qdot; - wdot[43] += qdot; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[30] -= qdot; + wdot[38] += qdot; } { - // reaction 175: C4H7 + O2 => C4H6 + HO2 - const amrex::Real k_f = 1000; - const amrex::Real qf = k_f * (sc[6] * sc[42]); + // reaction 152: C3H6 + O => CH2CO + CH3 + H + const amrex::Real k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[1] -= qdot; + wdot[3] += qdot; + wdot[16] += qdot; + wdot[22] += qdot; + wdot[30] -= qdot; } { - // reaction 176: C4H7 => C2H3 + C2H4 - const amrex::Real k_f = 100000000000 * exp(-(18619.0166347746) * invT); - const amrex::Real qf = k_f * (sc[42]); + // reaction 153: C3H6 + OH => C3H5XA + H2O + const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.978695076439) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] += qdot; - wdot[31] += qdot; - wdot[42] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[30] -= qdot; + wdot[38] += qdot; } { - // reaction 177: C4H7 + H => C4H6 + H2 - const amrex::Real k_f = 31600000; - const amrex::Real qf = k_f * (sc[3] * sc[42]); + // reaction 154: NXC3H7 + O2 => C3H6 + HO2 + const amrex::Real k_f = 300000 * exp(-(1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[30] += qdot; + wdot[39] -= qdot; } { - // reaction 178: C4H8X1 + H => C4H7 + H2 - const amrex::Real k_f = 50000000 * exp(-(1962.59531830499) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[43]); + // reaction 155: NXC3H7 => C2H4 + CH3 + const amrex::Real k_f = + 228400000000000 * exp((-0.55) * logT - (14291.4036305206) * invT); + const amrex::Real qf = k_f * (sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[42] += qdot; - wdot[43] -= qdot; + wdot[16] += qdot; + wdot[31] += qdot; + wdot[39] -= qdot; } { - // reaction 179: C4H8X1 + OH => CH2O + NXC3H7 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[4] * sc[43]); + // reaction 156: C2H4 + CH3 => NXC3H7 + const amrex::Real k_f = 410000 * exp(-(3625.22821429044) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[14] += qdot; + wdot[16] -= qdot; + wdot[31] -= qdot; wdot[39] += qdot; - wdot[43] -= qdot; } { - // reaction 180: C4H8X1 + OH => C2H6 + CH3CO - const amrex::Real k_f = 500000; - const amrex::Real qf = k_f * (sc[4] * sc[43]); + // reaction 157: NXC3H7 => C3H6 + H + const amrex::Real k_f = + 2.667e+15 * exp((-0.64) * logT - (18528.4527314297) * invT); + const amrex::Real qf = k_f * (sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[20] += qdot; - wdot[33] += qdot; - wdot[43] -= qdot; + wdot[3] += qdot; + wdot[30] += qdot; + wdot[39] -= qdot; } { - // reaction 181: C4H8X1 + O => C2H5 + CH3CO - const amrex::Real k_f = 13000000 * exp(-(427.683844267431) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[43]); + // reaction 158: C3H6 + H => NXC3H7 + const amrex::Real k_f = 10000000 * exp(-(1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[21] += qdot; - wdot[33] += qdot; - wdot[43] -= qdot; + wdot[3] -= qdot; + wdot[30] -= qdot; + wdot[39] += qdot; } { - // reaction 182: C4H8X1 + O => C3H6 + CH2O + // reaction 159: NXC3H7O2 => NXC3H7 + O2 const amrex::Real k_f = - 0.723 * exp((2.34) * logT - (-528.352338261665) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[43]); + 3.364e+19 * exp((-1.32) * logT - (17995.0480978434) * invT); + const amrex::Real qf = k_f * (sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[14] += qdot; - wdot[30] += qdot; - wdot[43] -= qdot; + wdot[6] += qdot; + wdot[39] += qdot; + wdot[40] -= qdot; } { - // reaction 183: C4H8X1 + OH => C4H7 + H2O - const amrex::Real k_f = 22500000 * exp(-(1115.64141242238) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[43]); + // reaction 160: NXC3H7 + O2 => NXC3H7O2 + const amrex::Real k_f = 4520000; + const amrex::Real qf = k_f * (sc[6] * sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[42] += qdot; - wdot[43] -= qdot; + wdot[6] -= qdot; + wdot[39] -= qdot; + wdot[40] += qdot; } { - // reaction 184: C4H8X1 => C3H5XA + CH3 - const amrex::Real k_f = 5e+15 * exp(-(35728.3832721351) * invT); - const amrex::Real qf = k_f * (sc[43]); + // reaction 161: C4H6 => 2 C2H3 + const amrex::Real k_f = + 4.027e+19 * exp((-1) * logT - (49390.7660703998) * invT); + const amrex::Real qf = k_f * (sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[38] += qdot; - wdot[43] -= qdot; + wdot[28] += 2.000000 * qdot; + wdot[41] -= qdot; } - - { - // reaction 185: C3H5XA + CH3 => C4H8X1 - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[16] * sc[38]); + + { + // reaction 162: 2 C2H3 => C4H6 + const amrex::Real k_f = 12600000; + const amrex::Real qf = k_f * ((sc[28] * sc[28])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[38] -= qdot; - wdot[43] += qdot; + wdot[28] -= 2.000000 * qdot; + wdot[41] += qdot; } { - // reaction 186: PXC4H9 => C4H8X1 + H - const amrex::Real k_f = - 1.159e+17 * exp((-1.17) * logT - (19202.6926132749) * invT); - const amrex::Real qf = k_f * (sc[44]); + // reaction 163: C4H6 + OH => C3H5XA + CH2O + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[4] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[43] += qdot; - wdot[44] -= qdot; + wdot[4] -= qdot; + wdot[14] += qdot; + wdot[38] += qdot; + wdot[41] -= qdot; } { - // reaction 187: C4H8X1 + H => PXC4H9 - const amrex::Real k_f = 10000000 * exp(-(1459.37865250027) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[43]); + // reaction 164: C4H6 + OH => C2H5 + CH2CO + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[4] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[43] -= qdot; - wdot[44] += qdot; + wdot[4] -= qdot; + wdot[21] += qdot; + wdot[22] += qdot; + wdot[41] -= qdot; } { - // reaction 188: PXC4H9 => C2H4 + C2H5 - const amrex::Real k_f = - 7.497e+17 * exp((-1.41) * logT - (14885.1841996702) * invT); - const amrex::Real qf = k_f * (sc[44]); + // reaction 165: C4H6 + O => C2H4 + CH2CO + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[1] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[21] += qdot; + wdot[1] -= qdot; + wdot[22] += qdot; wdot[31] += qdot; - wdot[44] -= qdot; + wdot[41] -= qdot; } { - // reaction 189: PXC4H9O2 => O2 + PXC4H9 - const amrex::Real k_f = - 6.155e+19 * exp((-1.38) * logT - (17869.2439313922) * invT); - const amrex::Real qf = k_f * (sc[45]); + // reaction 166: C4H6 + H => C2H3 + C2H4 + const amrex::Real k_f = 10000000 * exp(-(2365.14349011547) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[44] += qdot; - wdot[45] -= qdot; + wdot[3] -= qdot; + wdot[28] += qdot; + wdot[31] += qdot; + wdot[41] -= qdot; } { - // reaction 190: O2 + PXC4H9 => PXC4H9O2 - const amrex::Real k_f = 4520000; - const amrex::Real qf = k_f * (sc[6] * sc[44]); + // reaction 167: C4H6 + O => C3H4XA + CH2O + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[1] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[44] -= qdot; - wdot[45] += qdot; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[37] += qdot; + wdot[41] -= qdot; } { - // reaction 191: C5H9 => C4H6 + CH3 - const amrex::Real k_f = - 1.339e+15 * exp((-0.52) * logT - (19283.2777301368) * invT); - const amrex::Real qf = k_f * (sc[46]); + // reaction 168: C4H7 + H => C4H8X1 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[3] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[41] += qdot; - wdot[46] -= qdot; + wdot[3] -= qdot; + wdot[42] -= qdot; + wdot[43] += qdot; } { - // reaction 192: C5H9 => C2H4 + C3H5XA - const amrex::Real k_f = 25000000000000 * exp(-(22644.7499612124) * invT); - const amrex::Real qf = k_f * (sc[46]); + // reaction 169: C3H5XA + C4H7 => C3H6 + C4H6 + const amrex::Real k_f = 6310000; + const amrex::Real qf = k_f * (sc[38] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[31] += qdot; - wdot[38] += qdot; - wdot[46] -= qdot; + wdot[30] += qdot; + wdot[38] -= qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 193: C5H10X1 + OH => C5H9 + H2O - const amrex::Real k_f = 5.12 * exp((2) * logT - (-149.978695076439) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[47]); + // reaction 170: C2H5 + C4H7 => C2H6 + C4H6 + const amrex::Real k_f = 3980000; + const amrex::Real qf = k_f * (sc[21] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[46] += qdot; - wdot[47] -= qdot; + wdot[20] += qdot; + wdot[21] -= qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 194: C5H10X1 + H => C5H9 + H2 - const amrex::Real k_f = 28000000 * exp(-(2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[47]); + // reaction 171: C4H7 => C4H6 + H + const amrex::Real k_f = 120000000000000 * exp(-(24808.5564633394) * invT); + const amrex::Real qf = k_f * (sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[46] += qdot; - wdot[47] -= qdot; + wdot[3] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 195: C5H10X1 => C2H5 + C3H5XA - const amrex::Real k_f = - 9.173e+20 * exp((-1.63) * logT - (37232.9809742246) * invT); - const amrex::Real qf = k_f * (sc[47]); + // reaction 172: C4H6 + H => C4H7 + const amrex::Real k_f = 40000000 * exp(-(654.156504712845) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[21] += qdot; - wdot[38] += qdot; - wdot[47] -= qdot; + wdot[3] -= qdot; + wdot[41] -= qdot; + wdot[42] += qdot; } { - // reaction 196: C2H5 + C3H5XA => C5H10X1 - const amrex::Real k_f = 4000000 * exp(-(-299.957390152877) * invT); - const amrex::Real qf = k_f * (sc[21] * sc[38]); + // reaction 173: C4H7 + CH3 => C4H6 + CH4 + const amrex::Real k_f = 8000000; + const amrex::Real qf = k_f * (sc[16] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[21] -= qdot; - wdot[38] -= qdot; - wdot[47] += qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 197: C5H10X1 + O => C5H9 + OH - const amrex::Real k_f = - 0.254 * exp((2.56) * logT - (-568.644896692649) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[47]); + // reaction 174: C4H7 + HO2 => C4H8X1 + O2 + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[7] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[46] += qdot; - wdot[47] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[42] -= qdot; + wdot[43] += qdot; } { - // reaction 198: C5H11X1 => C2H5 + C3H6 - const amrex::Real k_f = - 5.948e+17 * exp((-1.268) * logT - (16296.3295347531) * invT); - const amrex::Real qf = k_f * (sc[48]); + // reaction 175: C4H7 + O2 => C4H6 + HO2 + const amrex::Real k_f = 1000; + const amrex::Real qf = k_f * (sc[6] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[21] += qdot; - wdot[30] += qdot; - wdot[48] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 199: C5H11X1 => C2H4 + NXC3H7 - const amrex::Real k_f = - 7.305e+18 * exp((-1.767) * logT - (15055.9709038777) * invT); - const amrex::Real qf = k_f * (sc[48]); + // reaction 176: C4H7 => C2H3 + C2H4 + const amrex::Real k_f = 100000000000 * exp(-(18619.0166347746) * invT); + const amrex::Real qf = k_f * (sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[28] += qdot; wdot[31] += qdot; - wdot[39] += qdot; - wdot[48] -= qdot; + wdot[42] -= qdot; } { - // reaction 200: C5H11X1 <=> C5H10X1 + H - const amrex::Real k_f = - 1.325e+15 * exp((-0.554) * logT - (18879.0437824959) * invT); - const amrex::Real qf = k_f * (sc[48]); - const amrex::Real qr = k_f * exp(-(-g_RT[3] - g_RT[47] + g_RT[48])) * - (refCinv) * (sc[3] * sc[47]); + // reaction 177: C4H7 + H => C4H6 + H2 + const amrex::Real k_f = 31600000; + const amrex::Real qf = k_f * (sc[3] * sc[42]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[47] += qdot; - wdot[48] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 201: C6H12X1 => C3H5XA + NXC3H7 - const amrex::Real k_f = 1e+16 * exp(-(35728.3832721351) * invT); - const amrex::Real qf = k_f * (sc[49]); + // reaction 178: C4H8X1 + H => C4H7 + H2 + const amrex::Real k_f = 50000000 * exp(-(1962.59531830499) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[39] += qdot; - wdot[49] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[42] += qdot; + wdot[43] -= qdot; } { - // reaction 202: C6H12X1 + OH => C5H11X1 + CH2O - const amrex::Real k_f = 100000 * exp(-(-2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[49]); + // reaction 179: C4H8X1 + OH => CH2O + NXC3H7 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[4] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[14] += qdot; - wdot[48] += qdot; - wdot[49] -= qdot; + wdot[39] += qdot; + wdot[43] -= qdot; } { - // reaction 203: C7H15X2 => C6H12X1 + CH3 - const amrex::Real k_f = - 261700000000000 * exp((-0.654) * logT - (14968.4112040277) * invT); - const amrex::Real qf = k_f * (sc[50]); + // reaction 180: C4H8X1 + OH => C2H6 + CH3CO + const amrex::Real k_f = 500000; + const amrex::Real qf = k_f * (sc[4] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 204: C7H15X2 => C3H6 + PXC4H9 - const amrex::Real k_f = - 5.313e+17 * exp((-1.411) * logT - (15817.5289415732) * invT); - const amrex::Real qf = k_f * (sc[50]); + wdot[4] -= qdot; + wdot[20] += qdot; + wdot[33] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 181: C4H8X1 + O => C2H5 + CH3CO + const amrex::Real k_f = 13000000 * exp(-(427.683844267431) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[30] += qdot; - wdot[44] += qdot; - wdot[50] -= qdot; + wdot[1] -= qdot; + wdot[21] += qdot; + wdot[33] += qdot; + wdot[43] -= qdot; } { - // reaction 205: C7H15X2 => C4H8X1 + NXC3H7 + // reaction 182: C4H8X1 + O => C3H6 + CH2O const amrex::Real k_f = - 2.454e+18 * exp((-1.654) * logT - (15919.5208953985) * invT); - const amrex::Real qf = k_f * (sc[50]); + 0.723 * exp((2.34) * logT - (-528.352338261665) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[39] += qdot; - wdot[43] += qdot; - wdot[50] -= qdot; + wdot[1] -= qdot; + wdot[14] += qdot; + wdot[30] += qdot; + wdot[43] -= qdot; } { - // reaction 206: C7H15X2 => C2H4 + C5H11X1 - const amrex::Real k_f = - 3.734e+15 * exp((-0.927) * logT - (14914.2902516204) * invT); - const amrex::Real qf = k_f * (sc[50]); + // reaction 183: C4H8X1 + OH => C4H7 + H2O + const amrex::Real k_f = 22500000 * exp(-(1115.64141242238) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[31] += qdot; - wdot[48] += qdot; - wdot[50] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[42] += qdot; + wdot[43] -= qdot; } { - // reaction 207: C7H15X2 => C2H5 + C5H10X1 - const amrex::Real k_f = - 1.368e+17 * exp((-1.394) * logT - (15025.5413920965) * invT); - const amrex::Real qf = k_f * (sc[50]); + // reaction 184: C4H8X1 => C3H5XA + CH3 + const amrex::Real k_f = 5e+15 * exp(-(35728.3832721351) * invT); + const amrex::Real qf = k_f * (sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[21] += qdot; - wdot[47] += qdot; - wdot[50] -= qdot; + wdot[16] += qdot; + wdot[38] += qdot; + wdot[43] -= qdot; } { - // reaction 208: C7H15X2 + HO2 => NXC7H16 + O2 - const amrex::Real k_f = - 191.7 * exp((0.871) * logT - (-799.565992463777) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[50]); + // reaction 185: C3H5XA + CH3 => C4H8X1 + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[16] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[50] -= qdot; - wdot[51] += qdot; + wdot[16] -= qdot; + wdot[38] -= qdot; + wdot[43] += qdot; } { - // reaction 209: CH3O2 + NXC7H16 => C7H15X2 + CH3O2H + // reaction 186: PXC4H9 => C4H8X1 + H const amrex::Real k_f = - 5646000 * exp((0.201) * logT - (8881.94021295302) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[51]); + 1.159e+17 * exp((-1.17) * logT - (19202.6926132749) * invT); + const amrex::Real qf = k_f * (sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[24] -= qdot; - wdot[25] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; + wdot[3] += qdot; + wdot[43] += qdot; + wdot[44] -= qdot; } { - // reaction 210: H + NXC7H16 => C7H15X2 + H2 - const amrex::Real k_f = - 1.749 * exp((2.6) * logT - (2194.95561374032) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[51]); + // reaction 187: C4H8X1 + H => PXC4H9 + const amrex::Real k_f = 10000000 * exp(-(1459.37865250027) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; wdot[3] -= qdot; - wdot[50] += qdot; - wdot[51] -= qdot; + wdot[43] -= qdot; + wdot[44] += qdot; } { - // reaction 211: NXC7H16 => NXC3H7 + PXC4H9 + // reaction 188: PXC4H9 => C2H4 + C2H5 const amrex::Real k_f = - 1.415e+78 * exp((-17.71) * logT - (60738.276723463) * invT); - const amrex::Real qf = k_f * (sc[51]); + 7.497e+17 * exp((-1.41) * logT - (14885.1841996702) * invT); + const amrex::Real qf = k_f * (sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[39] += qdot; - wdot[44] += qdot; - wdot[51] -= qdot; + wdot[21] += qdot; + wdot[31] += qdot; + wdot[44] -= qdot; } { - // reaction 212: HO2 + NXC7H16 => C7H15X2 + H2O2 + // reaction 189: PXC4H9O2 => O2 + PXC4H9 const amrex::Real k_f = - 7741000 * exp((0.203) * logT - (8875.20717396455) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[51]); + 6.155e+19 * exp((-1.38) * logT - (17869.2439313922) * invT); + const amrex::Real qf = k_f * (sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[8] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; + wdot[6] += qdot; + wdot[44] += qdot; + wdot[45] -= qdot; } { - // reaction 213: NXC7H16 => C2H5 + C5H11X1 - const amrex::Real k_f = - 8.1e+77 * exp((-17.62) * logT - (60587.3368845548) * invT); - const amrex::Real qf = k_f * (sc[51]); + // reaction 190: O2 + PXC4H9 => PXC4H9O2 + const amrex::Real k_f = 4520000; + const amrex::Real qf = k_f * (sc[6] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[21] += qdot; - wdot[48] += qdot; - wdot[51] -= qdot; + wdot[6] -= qdot; + wdot[44] -= qdot; + wdot[45] += qdot; } { - // reaction 214: CH3O + NXC7H16 => C7H15X2 + CH3OH + // reaction 191: C5H9 => C4H6 + CH3 const amrex::Real k_f = - 268900 * exp((0.136) * logT - (2551.08204813032) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[51]); + 1.339e+15 * exp((-0.52) * logT - (19283.2777301368) * invT); + const amrex::Real qf = k_f * (sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[19] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; + wdot[16] += qdot; + wdot[41] += qdot; + wdot[46] -= qdot; } { - // reaction 215: NXC7H16 + O => C7H15X2 + OH - const amrex::Real k_f = - 0.1766 * exp((2.802) * logT - (1139.93671304743) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[51]); + // reaction 192: C5H9 => C2H4 + C3H5XA + const amrex::Real k_f = 25000000000000 * exp(-(22644.7499612124) * invT); + const amrex::Real qf = k_f * (sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; + wdot[31] += qdot; + wdot[38] += qdot; + wdot[46] -= qdot; } { - // reaction 216: NXC7H16 + OH => C7H15X2 + H2O - const amrex::Real k_f = - 751.8 * exp((1.494) * logT - (131.098005775446) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[51]); + // reaction 193: C5H10X1 + OH => C5H9 + H2O + const amrex::Real k_f = 5.12 * exp((2) * logT - (-149.978695076439) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[5] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; + wdot[46] += qdot; + wdot[47] -= qdot; } { - // reaction 217: CH3 + NXC7H16 => C7H15X2 + CH4 - const amrex::Real k_f = - 0.01442 * exp((2.573) * logT - (3489.08294535697) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[51]); + // reaction 194: C5H10X1 + H => C5H9 + H2 + const amrex::Real k_f = 28000000 * exp(-(2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[18] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; - } -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 52; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 52; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[52]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 52; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 52; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 52; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[52]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - - // Compute conversion, see Eq 10 - for (int id = 0; id < 52; ++id) { - c[id] = x[id] * PORT; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[46] += qdot; + wdot[47] -= qdot; } - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 52; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 195: C5H10X1 => C2H5 + C3H5XA + const amrex::Real k_f = + 9.173e+20 * exp((-1.63) * logT - (37232.9809742246) * invT); + const amrex::Real qf = k_f * (sc[47]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[21] += qdot; + wdot[38] += qdot; + wdot[47] -= qdot; } -} -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[52]; // temporary storage + { + // reaction 196: C2H5 + C3H5XA => C5H10X1 + const amrex::Real k_f = 4000000 * exp(-(-299.957390152877) * invT); + const amrex::Real qf = k_f * (sc[21] * sc[38]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[21] -= qdot; + wdot[38] -= qdot; + wdot[47] += qdot; + } - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 52; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); + { + // reaction 197: C5H10X1 + O => C5H9 + OH + const amrex::Real k_f = + 0.254 * exp((2.56) * logT - (-568.644896692649) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[47]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[46] += qdot; + wdot[47] -= qdot; } - // call productionRate - productionRate(wdot, c, T); + { + // reaction 198: C5H11X1 => C2H5 + C3H6 + const amrex::Real k_f = + 5.948e+17 * exp((-1.268) * logT - (16296.3295347531) * invT); + const amrex::Real qf = k_f * (sc[48]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[21] += qdot; + wdot[30] += qdot; + wdot[48] -= qdot; + } - // convert to chemkin units - for (int id = 0; id < 52; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 199: C5H11X1 => C2H4 + NXC3H7 + const amrex::Real k_f = + 7.305e+18 * exp((-1.767) * logT - (15055.9709038777) * invT); + const amrex::Real qf = k_f * (sc[48]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[31] += qdot; + wdot[39] += qdot; + wdot[48] -= qdot; } -} -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[52]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 28.014000; // N2 - XW += x[1] * 15.999000; // O - XW += x[2] * 2.016000; // H2 - XW += x[3] * 1.008000; // H - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 31.998000; // O2 - XW += x[7] * 33.006000; // HO2 - XW += x[8] * 34.014000; // H2O2 - XW += x[9] * 13.019000; // CH - XW += x[10] * 29.018000; // HCO - XW += x[11] * 14.027000; // CH2 - XW += x[12] * 44.009000; // CO2 - XW += x[13] * 28.010000; // CO - XW += x[14] * 30.026000; // CH2O - XW += x[15] * 14.027000; // CH2GSG - XW += x[16] * 15.035000; // CH3 - XW += x[17] * 31.034000; // CH3O - XW += x[18] * 16.043000; // CH4 - XW += x[19] * 32.042000; // CH3OH - XW += x[20] * 30.070000; // C2H6 - XW += x[21] * 29.062000; // C2H5 - XW += x[22] * 42.037000; // CH2CO - XW += x[23] * 46.025000; // HOCHO - XW += x[24] * 47.033000; // CH3O2 - XW += x[25] * 48.041000; // CH3O2H - XW += x[26] * 26.038000; // C2H2 - XW += x[27] * 41.029000; // HCCO - XW += x[28] * 27.046000; // C2H3 - XW += x[29] * 43.045000; // CH2CHO - XW += x[30] * 42.081000; // C3H6 - XW += x[31] * 28.054000; // C2H4 - XW += x[32] * 45.061000; // C2H5O - XW += x[33] * 43.045000; // CH3CO - XW += x[34] * 61.060000; // C2H5O2 - XW += x[35] * 38.049000; // C3H2 - XW += x[36] * 39.057000; // C3H3 - XW += x[37] * 40.065000; // C3H4XA - XW += x[38] * 41.073000; // C3H5XA - XW += x[39] * 43.089000; // NXC3H7 - XW += x[40] * 75.087000; // NXC3H7O2 - XW += x[41] * 54.092000; // C4H6 - XW += x[42] * 55.100000; // C4H7 - XW += x[43] * 56.108000; // C4H8X1 - XW += x[44] * 57.116000; // PXC4H9 - XW += x[45] * 89.114000; // PXC4H9O2 - XW += x[46] * 69.127000; // C5H9 - XW += x[47] * 70.135000; // C5H10X1 - XW += x[48] * 71.143000; // C5H11X1 - XW += x[49] * 84.162000; // C6H12X1 - XW += x[50] * 99.197000; // C7H15X2 - XW += x[51] * 100.205000; // NXC7H16 - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; + { + // reaction 200: C5H11X1 <=> C5H10X1 + H + const amrex::Real k_f = + 1.325e+15 * exp((-0.554) * logT - (18879.0437824959) * invT); + const amrex::Real qf = k_f * (sc[48]); + const amrex::Real qr = k_f * exp(-(-g_RT[3] - g_RT[47] + g_RT[48])) * + (refCinv) * (sc[3] * sc[47]); + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[47] += qdot; + wdot[48] -= qdot; + } - // Compute conversion, see Eq 11 - for (int id = 0; id < 52; ++id) { - c[id] = x[id] * ROW; + { + // reaction 201: C6H12X1 => C3H5XA + NXC3H7 + const amrex::Real k_f = 1e+16 * exp(-(35728.3832721351) * invT); + const amrex::Real qf = k_f * (sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[38] += qdot; + wdot[39] += qdot; + wdot[49] -= qdot; } - // convert to chemkin units - productionRate(wdot, c, T); + { + // reaction 202: C6H12X1 + OH => C5H11X1 + CH2O + const amrex::Real k_f = 100000 * exp(-(-2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[49]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[14] += qdot; + wdot[48] += qdot; + wdot[49] -= qdot; + } - // convert to chemkin units - for (int id = 0; id < 52; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 203: C7H15X2 => C6H12X1 + CH3 + const amrex::Real k_f = + 261700000000000 * exp((-0.654) * logT - (14968.4112040277) * invT); + const amrex::Real qf = k_f * (sc[50]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[16] += qdot; + wdot[49] += qdot; + wdot[50] -= qdot; } -} -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // N2 - kcharge[1] = 0; // O - kcharge[2] = 0; // H2 - kcharge[3] = 0; // H - kcharge[4] = 0; // OH - kcharge[5] = 0; // H2O - kcharge[6] = 0; // O2 - kcharge[7] = 0; // HO2 - kcharge[8] = 0; // H2O2 - kcharge[9] = 0; // CH - kcharge[10] = 0; // HCO - kcharge[11] = 0; // CH2 - kcharge[12] = 0; // CO2 - kcharge[13] = 0; // CO - kcharge[14] = 0; // CH2O - kcharge[15] = 0; // CH2GSG - kcharge[16] = 0; // CH3 - kcharge[17] = 0; // CH3O - kcharge[18] = 0; // CH4 - kcharge[19] = 0; // CH3OH - kcharge[20] = 0; // C2H6 - kcharge[21] = 0; // C2H5 - kcharge[22] = 0; // CH2CO - kcharge[23] = 0; // HOCHO - kcharge[24] = 0; // CH3O2 - kcharge[25] = 0; // CH3O2H - kcharge[26] = 0; // C2H2 - kcharge[27] = 0; // HCCO - kcharge[28] = 0; // C2H3 - kcharge[29] = 0; // CH2CHO - kcharge[30] = 0; // C3H6 - kcharge[31] = 0; // C2H4 - kcharge[32] = 0; // C2H5O - kcharge[33] = 0; // CH3CO - kcharge[34] = 0; // C2H5O2 - kcharge[35] = 0; // C3H2 - kcharge[36] = 0; // C3H3 - kcharge[37] = 0; // C3H4XA - kcharge[38] = 0; // C3H5XA - kcharge[39] = 0; // NXC3H7 - kcharge[40] = 0; // NXC3H7O2 - kcharge[41] = 0; // C4H6 - kcharge[42] = 0; // C4H7 - kcharge[43] = 0; // C4H8X1 - kcharge[44] = 0; // PXC4H9 - kcharge[45] = 0; // PXC4H9O2 - kcharge[46] = 0; // C5H9 - kcharge[47] = 0; // C5H10X1 - kcharge[48] = 0; // C5H11X1 - kcharge[49] = 0; // C6H12X1 - kcharge[50] = 0; // C7H15X2 - kcharge[51] = 0; // NXC7H16 -} + { + // reaction 204: C7H15X2 => C3H6 + PXC4H9 + const amrex::Real k_f = + 5.313e+17 * exp((-1.411) * logT - (15817.5289415732) * invT); + const amrex::Real qf = k_f * (sc[50]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[30] += qdot; + wdot[44] += qdot; + wdot[50] -= qdot; + } -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ + { + // reaction 205: C7H15X2 => C4H8X1 + NXC3H7 + const amrex::Real k_f = + 2.454e+18 * exp((-1.654) * logT - (15919.5208953985) * invT); + const amrex::Real qf = k_f * (sc[50]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[39] += qdot; + wdot[43] += qdot; + wdot[50] -= qdot; + } - int kchrg[52]; - CKCHRG(kchrg); + { + // reaction 206: C7H15X2 => C2H4 + C5H11X1 + const amrex::Real k_f = + 3.734e+15 * exp((-0.927) * logT - (14914.2902516204) * invT); + const amrex::Real qf = k_f * (sc[50]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[31] += qdot; + wdot[48] += qdot; + wdot[50] -= qdot; + } - for (int id = 0; id < 52; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); + { + // reaction 207: C7H15X2 => C2H5 + C5H10X1 + const amrex::Real k_f = + 1.368e+17 * exp((-1.394) * logT - (15025.5413920965) * invT); + const amrex::Real qf = k_f * (sc[50]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[21] += qdot; + wdot[47] += qdot; + wdot[50] -= qdot; } -} -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; + { + // reaction 208: C7H15X2 + HO2 => NXC7H16 + O2 + const amrex::Real k_f = + 191.7 * exp((0.871) * logT - (-799.565992463777) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[50]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[50] -= qdot; + wdot[51] += qdot; + } - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: N2 - species[0] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - // species 1: O - species[1] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + - 1.55627840e-12 * T3; - // species 2: H2 - species[2] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + - 1.65394880e-12 * T3; - // species 5: H2O - species[5] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - - 1.00263520e-11 * T3; - // species 6: O2 - species[6] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - - 3.50742160e-12 * T3; - // species 8: H2O2 - species[8] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + - 9.88606000e-12 * T3; - // species 9: CH - species[9] = +2.07287600e-03 - 1.02688620e-05 * T + 1.72016700e-08 * T2 - - 7.82213200e-12 * T3; - // species 10: HCO - species[10] = +6.19914700e-03 - 1.92461680e-05 * T + 3.26947500e-08 * T2 - - 1.82995400e-11 * T3; - // species 11: CH2 - species[11] = +1.15981900e-03 + 4.97917000e-07 * T + 2.64025080e-09 * T2 - - 2.93297400e-12 * T3; - // species 12: CO2 - species[12] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - - 8.46912000e-12 * T3; - // species 13: CO - species[13] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - - 9.89980400e-12 * T3; - // species 14: CH2O - species[14] = +1.26314400e-02 - 3.77633600e-05 * T + 6.15009300e-08 * T2 - - 3.36529480e-11 * T3; - // species 15: CH2GSG - species[15] = -1.69908900e-04 + 2.05073800e-06 * T + 7.47765300e-09 * T2 - - 7.92506400e-12 * T3; - // species 16: CH3 - species[16] = +1.11241000e-02 - 3.36044000e-05 * T + 4.86548700e-08 * T2 - - 2.34598120e-11 * T3; - // species 17: CH3O - species[17] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + - 8.30244400e-12 * T3; - // species 18: CH4 - species[18] = +1.74766800e-02 - 5.56681800e-05 * T + 9.14912400e-08 * T2 - - 4.89572400e-11 * T3; - // species 19: CH3OH - species[19] = +7.34150800e-03 + 1.43401020e-05 * T - 2.63795820e-08 * T2 + - 9.56228000e-12 * T3; - // species 21: C2H5 - species[21] = +8.71913300e-03 + 8.83967800e-06 * T + 2.80161090e-09 * T2 - - 1.57110920e-11 * T3; - // species 22: CH2CO - species[22] = +1.21187100e-02 - 4.69009200e-06 * T - 1.94000550e-08 * T2 + - 1.56225960e-11 * T3; - // species 26: C2H2 - species[26] = +1.51904500e-02 - 3.23263800e-05 * T + 2.72369760e-08 * T2 - - 7.65098400e-12 * T3; - // species 27: HCCO - species[27] = +4.45347800e-03 + 4.53656600e-07 * T - 4.44628500e-09 * T2 + - 9.00296800e-13 * T3; - // species 28: C2H3 - species[28] = +7.37147600e-03 + 4.21974600e-06 * T - 3.96492600e-09 * T2 - - 4.73913600e-12 * T3; - // species 29: CH2CHO - species[29] = +1.07385700e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + - 1.14695400e-11 * T3; - // species 31: C2H4 - species[31] = +2.79616300e-02 - 6.77735400e-05 * T + 8.35545600e-08 * T2 - - 3.89515160e-11 * T3; - // species 33: CH3CO - species[33] = +9.77822000e-03 + 9.04289600e-06 * T - 2.70283860e-08 * T2 + - 1.27748720e-11 * T3; - // species 35: C3H2 - species[35] = +2.48257200e-02 - 9.18327400e-05 * T + 1.28040570e-07 * T2 - - 5.92860800e-11 * T3; - // species 36: C3H3 - species[36] = +1.10802800e-02 + 5.58664600e-07 * T - 1.64376360e-08 * T2 + - 7.79851600e-12 * T3; - // species 39: NXC3H7 - species[39] = +2.47892700e-02 + 3.62049800e-06 * T - 5.34979800e-08 * T2 + - 3.43319840e-11 * T3; - } else { - // species 0: N2 - species[0] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; - // species 1: O - species[1] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - - 1.74722080e-15 * T3; - // species 2: H2 - species[2] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + - 6.33100800e-15 * T3; - // species 5: H2O - species[5] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - - 2.55664720e-14 * T3; - // species 6: O2 - species[6] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - - 4.54574000e-15 * T3; - // species 8: H2O2 - species[8] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - - 5.72661600e-14 * T3; - // species 9: CH - species[9] = +2.34038100e-03 - 1.41164020e-06 * T + 2.70227460e-10 * T2 - - 1.54201600e-14 * T3; - // species 10: HCO - species[10] = +3.34557300e-03 - 2.67001200e-06 * T + 7.41171900e-10 * T2 - - 6.85540400e-14 * T3; - // species 11: CH2 - species[11] = +1.93305700e-03 - 3.37403200e-07 * T - 3.02969700e-10 * T2 + - 7.23302400e-14 * T3; - // species 12: CO2 - species[12] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - - 6.67613200e-14 * T3; - // species 13: CO - species[13] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - - 2.76438080e-14 * T3; - // species 14: CH2O - species[14] = +6.68132100e-03 - 5.25791000e-06 * T + 1.42114590e-09 * T2 - - 1.28500680e-13 * T3; - // species 15: CH2GSG - species[15] = +2.06678800e-03 - 3.82823200e-07 * T - 3.31401900e-10 * T2 + - 8.08540000e-14 * T3; - // species 16: CH3 - species[16] = +6.13797400e-03 - 4.46069000e-06 * T + 1.13554830e-09 * T2 - - 9.80863600e-14 * T3; - // species 17: CH3O - species[17] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - - 8.45046400e-14 * T3; - // species 18: CH4 - species[18] = +1.02372400e-02 - 7.75025800e-06 * T + 2.03567550e-09 * T2 - - 1.80136920e-13 * T3; - // species 19: CH3OH - species[19] = +9.37659300e-03 - 6.10050800e-06 * T + 1.30763790e-09 * T2 - - 8.89889200e-14 * T3; - // species 21: C2H5 - species[21] = +6.48407700e-03 - 1.28561300e-06 * T - 7.04363700e-10 * T2 + - 1.55235080e-13 * T3; - // species 22: CH2CO - species[22] = +5.80484000e-03 - 3.84190800e-06 * T + 8.38345500e-10 * T2 - - 5.83547200e-14 * T3; - // species 26: C2H2 - species[26] = +5.37603900e-03 - 3.82563400e-06 * T + 9.85913700e-10 * T2 - - 8.62684000e-14 * T3; - // species 27: HCCO - species[27] = +2.00040000e-03 - 4.05521400e-07 * T - 3.12339600e-10 * T2 + - 7.86066000e-14 * T3; - // species 28: C2H3 - species[28] = +4.01774600e-03 - 7.93348000e-07 * T - 4.32380100e-10 * T2 + - 9.51457600e-14 * T3; - // species 29: CH2CHO - species[29] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - - 8.70406800e-14 * T3; - // species 31: C2H4 - species[31] = +1.14851800e-02 - 8.83677000e-06 * T + 2.35338030e-09 * T2 - - 2.10673920e-13 * T3; - // species 33: CH3CO - species[33] = +8.44988600e-03 - 5.70829400e-06 * T + 1.27151280e-09 * T2 - - 9.07361600e-14 * T3; - // species 35: C3H2 - species[35] = +2.74874900e-03 - 8.74188600e-07 * T - 1.93667970e-10 * T2 + - 6.65554800e-14 * T3; - // species 36: C3H3 - species[36] = +4.35719500e-03 - 8.21813400e-07 * T - 7.10616900e-10 * T2 + - 1.75060800e-13 * T3; - // species 39: NXC3H7 - species[39] = +1.57611300e-02 - 1.03464860e-05 * T + 2.23316760e-09 * T2 - - 1.52999120e-13 * T3; + { + // reaction 209: CH3O2 + NXC7H16 => C7H15X2 + CH3O2H + const amrex::Real k_f = + 5646000 * exp((0.201) * logT - (8881.94021295302) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[24] -= qdot; + wdot[25] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; + } + + { + // reaction 210: H + NXC7H16 => C7H15X2 + H2 + const amrex::Real k_f = + 1.749 * exp((2.6) * logT - (2194.95561374032) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[50] += qdot; + wdot[51] -= qdot; } - // species with no change at a midpoint T - // species 3: H - species[3] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + { + // reaction 211: NXC7H16 => NXC3H7 + PXC4H9 + const amrex::Real k_f = + 1.415e+78 * exp((-17.71) * logT - (60738.276723463) * invT); + const amrex::Real qf = k_f * (sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[39] += qdot; + wdot[44] += qdot; + wdot[51] -= qdot; + } - // species with midpoint at T=1357 kelvin - if (T < 1357) { - // species 4: OH - species[4] = +2.02235804e-04 - 2.27092824e-07 * T + 7.27335447e-10 * T2 - - 2.97460412e-13 * T3; - } else { - // species 4: OH - species[4] = +1.31992406e-03 - 7.19449340e-07 * T + 1.27689240e-10 * T2 - - 7.28192064e-15 * T3; + { + // reaction 212: HO2 + NXC7H16 => C7H15X2 + H2O2 + const amrex::Real k_f = + 7741000 * exp((0.203) * logT - (8875.20717396455) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[8] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 7: HO2 - species[7] = +3.66767950e-03 - 1.86477024e-06 * T - 9.77558757e-10 * T2 + - 6.04559648e-13 * T3; - // species 25: CH3O2H - species[25] = +1.90129767e-02 - 2.26772574e-05 * T + 1.02091996e-08 * T2 - - 1.64732089e-12 * T3; - } else { - // species 7: HO2 - species[7] = +2.38452835e-03 - 1.61269598e-06 * T + 3.72575169e-10 * T2 - - 2.86560043e-14 * T3; - // species 25: CH3O2H - species[25] = +8.06817909e-03 - 5.54189842e-06 * T + 1.29399673e-09 * T2 - - 1.00276858e-13 * T3; + { + // reaction 213: NXC7H16 => C2H5 + C5H11X1 + const amrex::Real k_f = + 8.1e+77 * exp((-17.62) * logT - (60587.3368845548) * invT); + const amrex::Real qf = k_f * (sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[21] += qdot; + wdot[48] += qdot; + wdot[51] -= qdot; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 20: C2H6 - species[20] = +2.40764754e-02 - 2.23786944e-05 * T + 6.25022703e-09 * T2 - - 2.11947446e-13 * T3; - // species 40: NXC3H7O2 - species[40] = +3.96164986e-02 - 4.98983198e-05 * T + 2.57835090e-08 * T2 - - 5.24961320e-12 * T3; - } else { - // species 20: C2H6 - species[20] = +1.29236361e-02 - 8.85054392e-06 * T + 2.06217518e-09 * T2 - - 1.59560693e-13 * T3; - // species 40: NXC3H7O2 - species[40] = +1.69910726e-02 - 1.17773375e-05 * T + 2.76658619e-09 * T2 - - 2.15292270e-13 * T3; + { + // reaction 214: CH3O + NXC7H16 => C7H15X2 + CH3OH + const amrex::Real k_f = + 268900 * exp((0.136) * logT - (2551.08204813032) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[17] -= qdot; + wdot[19] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; } - // species with midpoint at T=1376 kelvin - if (T < 1376) { - // species 23: HOCHO - species[23] = +1.63363016e-02 - 2.12514842e-05 * T + 9.96398931e-09 * T2 - - 1.60870441e-12 * T3; - } else { - // species 23: HOCHO - species[23] = +5.14289368e-03 - 3.64477026e-06 * T + 8.69157489e-10 * T2 - - 6.83568796e-14 * T3; + { + // reaction 215: NXC7H16 + O => C7H15X2 + OH + const amrex::Real k_f = + 0.1766 * exp((2.802) * logT - (1139.93671304743) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[4] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 24: CH3O2 - species[24] = +1.00873599e-02 - 6.43012368e-06 * T + 6.28227801e-10 * T2 + - 1.67335641e-13 * T3; - // species 45: PXC4H9O2 - species[45] = +5.15513163e-02 - 6.56568800e-05 * T + 3.39194580e-08 * T2 - - 6.80474424e-12 * T3; - } else { - // species 24: CH3O2 - species[24] = +7.90728626e-03 - 5.36492468e-06 * T + 1.24167401e-09 * T2 - - 9.56029320e-14 * T3; - // species 45: PXC4H9O2 - species[45] = +2.15210910e-02 - 1.48981803e-05 * T + 3.49674213e-09 * T2 - - 2.71954244e-13 * T3; + { + // reaction 216: NXC7H16 + OH => C7H15X2 + H2O + const amrex::Real k_f = + 751.8 * exp((1.494) * logT - (131.098005775446) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 30: C3H6 - species[30] = +2.89107662e-02 - 3.09773616e-05 * T + 1.16644263e-08 * T2 - - 1.35156141e-12 * T3; - } else { - // species 30: C3H6 - species[30] = +1.37023634e-02 - 9.32499466e-06 * T + 2.16376321e-09 * T2 - - 1.66948050e-13 * T3; + { + // reaction 217: CH3 + NXC7H16 => C7H15X2 + CH4 + const amrex::Real k_f = + 0.01442 * exp((2.573) * logT - (3489.08294535697) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[16] -= qdot; + wdot[18] += qdot; + wdot[50] += qdot; + wdot[51] -= qdot; } +} - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 32: C2H5O - species[32] = +2.71774434e-02 - 3.31818020e-05 * T + 1.54561260e-08 * T2 - - 2.59398766e-12 * T3; - } else { - // species 32: C2H5O - species[32] = +1.13072907e-02 - 7.68842842e-06 * T + 1.78324232e-09 * T2 - - 1.37557815e-13 * T3; +// compute the production rate for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) +{ + + // convert to SI + for (int id = 0; id < 52; ++id) { + C[id] *= 1.0e6; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 34: C2H5O2 - species[34] = +2.76942578e-02 - 3.41608212e-05 * T + 1.76385563e-08 * T2 - - 3.68359628e-12 * T3; - // species 50: C7H15X2 - species[50] = +7.56726570e-02 - 8.14947268e-05 * T + 2.79803683e-08 * T2 - - 1.96944298e-12 * T3; - } else { - // species 34: C2H5O2 - species[34] = +1.24472545e-02 - 8.64323152e-06 * T + 2.03274910e-09 * T2 - - 1.58313827e-13 * T3; - // species 50: C7H15X2 - species[50] = +3.23324804e-02 - 2.18547614e-05 * T + 5.05071180e-09 * T2 - - 3.88709636e-13 * T3; + // convert to chemkin units + productionRate(wdot, C, T); + + // convert to chemkin units + for (int id = 0; id < 52; ++id) { + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[52]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 52; i++) { + YOW += y[i] * imw(i); + } + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 52; i++) { + c[i] = PWORT * y[i] * imw(i); + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 52; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[52]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units + + // Compute conversion, see Eq 10 + for (int id = 0; id < 52; ++id) { + c[id] = x[id] * PORT; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 37: C3H4XA - species[37] = +1.63343700e-02 - 3.52990000e-06 * T - 1.39420950e-08 * T2 + - 6.91652400e-12 * T3; - } else { - // species 37: C3H4XA - species[37] = +5.30213800e-03 - 7.40223600e-07 * T - 9.07915800e-10 * T2 + - 2.03583240e-13 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 52; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 38: C3H5XA - species[38] = +3.34559100e-02 - 5.06802054e-05 * T + 3.08597262e-08 * T2 - - 6.93033360e-12 * T3; - // species 48: C5H11X1 - species[48] = +6.10632852e-02 - 8.18983650e-05 * T + 4.38280410e-08 * T2 - - 8.75438460e-12 * T3; - } else { - // species 38: C3H5XA - species[38] = +1.12695483e-02 - 7.67585728e-06 * T + 1.78217736e-09 * T2 - - 1.37567212e-13 * T3; - // species 48: C5H11X1 - species[48] = +2.39041200e-02 - 1.62954324e-05 * T + 3.78528708e-09 * T2 - - 2.92270934e-13 * T3; +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[52]; // temporary storage + + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 52; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 41: C4H6 - species[41] = +4.78706062e-02 - 8.30893600e-05 * T + 5.74648656e-08 * T2 - - 1.42863403e-11 * T3; - } else { - // species 41: C4H6 - species[41] = +1.37163965e-02 - 9.39431566e-06 * T + 2.18908151e-09 * T2 - - 1.69394481e-13 * T3; + // call productionRate + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 52; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 42: C4H7 - species[42] = +4.26511243e-02 - 5.81958746e-05 * T + 3.16211742e-08 * T2 - - 6.40239416e-12 * T3; - // species 43: C4H8X1 - species[43] = +4.52580978e-02 - 5.87317118e-05 * T + 3.00661308e-08 * T2 - - 5.72766720e-12 * T3; - // species 46: C5H9 - species[46] = +5.57608487e-02 - 7.40287856e-05 * T + 3.80651703e-08 * T2 - - 7.14155340e-12 * T3; - // species 47: C5H10X1 - species[47] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - - 7.18439156e-12 * T3; - // species 49: C6H12X1 - species[49] = +6.98655426e-02 - 9.18816044e-05 * T + 4.70902029e-08 * T2 - - 8.85184700e-12 * T3; - } else { - // species 42: C4H7 - species[42] = +1.60483196e-02 - 1.09300458e-05 * T + 2.53782316e-09 * T2 - - 1.95909096e-13 * T3; - // species 43: C4H8X1 - species[43] = +1.80617877e-02 - 1.23218606e-05 * T + 2.86395888e-09 * T2 - - 2.21235856e-13 * T3; - // species 46: C5H9 - species[46] = +2.07128899e-02 - 1.41392123e-05 * T + 3.28821399e-09 * T2 - - 2.54128883e-13 * T3; - // species 47: C5H10X1 - species[47] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - - 2.73754056e-13 * T3; - // species 49: C6H12X1 - species[49] = +2.67377658e-02 - 1.82007355e-05 * T + 4.22459304e-09 * T2 - - 3.26049698e-13 * T3; +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[52]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 28.014000; // N2 + XW += x[1] * 15.999000; // O + XW += x[2] * 2.016000; // H2 + XW += x[3] * 1.008000; // H + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 31.998000; // O2 + XW += x[7] * 33.006000; // HO2 + XW += x[8] * 34.014000; // H2O2 + XW += x[9] * 13.019000; // CH + XW += x[10] * 29.018000; // HCO + XW += x[11] * 14.027000; // CH2 + XW += x[12] * 44.009000; // CO2 + XW += x[13] * 28.010000; // CO + XW += x[14] * 30.026000; // CH2O + XW += x[15] * 14.027000; // CH2GSG + XW += x[16] * 15.035000; // CH3 + XW += x[17] * 31.034000; // CH3O + XW += x[18] * 16.043000; // CH4 + XW += x[19] * 32.042000; // CH3OH + XW += x[20] * 30.070000; // C2H6 + XW += x[21] * 29.062000; // C2H5 + XW += x[22] * 42.037000; // CH2CO + XW += x[23] * 46.025000; // HOCHO + XW += x[24] * 47.033000; // CH3O2 + XW += x[25] * 48.041000; // CH3O2H + XW += x[26] * 26.038000; // C2H2 + XW += x[27] * 41.029000; // HCCO + XW += x[28] * 27.046000; // C2H3 + XW += x[29] * 43.045000; // CH2CHO + XW += x[30] * 42.081000; // C3H6 + XW += x[31] * 28.054000; // C2H4 + XW += x[32] * 45.061000; // C2H5O + XW += x[33] * 43.045000; // CH3CO + XW += x[34] * 61.060000; // C2H5O2 + XW += x[35] * 38.049000; // C3H2 + XW += x[36] * 39.057000; // C3H3 + XW += x[37] * 40.065000; // C3H4XA + XW += x[38] * 41.073000; // C3H5XA + XW += x[39] * 43.089000; // NXC3H7 + XW += x[40] * 75.087000; // NXC3H7O2 + XW += x[41] * 54.092000; // C4H6 + XW += x[42] * 55.100000; // C4H7 + XW += x[43] * 56.108000; // C4H8X1 + XW += x[44] * 57.116000; // PXC4H9 + XW += x[45] * 89.114000; // PXC4H9O2 + XW += x[46] * 69.127000; // C5H9 + XW += x[47] * 70.135000; // C5H10X1 + XW += x[48] * 71.143000; // C5H11X1 + XW += x[49] * 84.162000; // C6H12X1 + XW += x[50] * 99.197000; // C7H15X2 + XW += x[51] * 100.205000; // NXC7H16 + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 52; ++id) { + c[id] = x[id] * ROW; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 44: PXC4H9 - species[44] = +4.78972364e-02 - 6.28046318e-05 * T + 3.29359416e-08 * T2 - - 6.48042656e-12 * T3; - } else { - // species 44: PXC4H9 - species[44] = +1.94310717e-02 - 1.32315590e-05 * T + 3.07125408e-09 * T2 - - 2.37011883e-13 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 52; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 51: NXC7H16 - species[51] = +8.54355820e-02 - 1.05069357e-04 * T + 4.88837163e-08 * T2 - - 8.09579700e-12 * T3; - } else { - // species 51: NXC7H16 - species[51] = +3.47675750e-02 - 2.36814258e-05 * T + 5.49895434e-09 * T2 - - 4.24521064e-13 * T3; +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // N2 + kcharge[1] = 0; // O + kcharge[2] = 0; // H2 + kcharge[3] = 0; // H + kcharge[4] = 0; // OH + kcharge[5] = 0; // H2O + kcharge[6] = 0; // O2 + kcharge[7] = 0; // HO2 + kcharge[8] = 0; // H2O2 + kcharge[9] = 0; // CH + kcharge[10] = 0; // HCO + kcharge[11] = 0; // CH2 + kcharge[12] = 0; // CO2 + kcharge[13] = 0; // CO + kcharge[14] = 0; // CH2O + kcharge[15] = 0; // CH2GSG + kcharge[16] = 0; // CH3 + kcharge[17] = 0; // CH3O + kcharge[18] = 0; // CH4 + kcharge[19] = 0; // CH3OH + kcharge[20] = 0; // C2H6 + kcharge[21] = 0; // C2H5 + kcharge[22] = 0; // CH2CO + kcharge[23] = 0; // HOCHO + kcharge[24] = 0; // CH3O2 + kcharge[25] = 0; // CH3O2H + kcharge[26] = 0; // C2H2 + kcharge[27] = 0; // HCCO + kcharge[28] = 0; // C2H3 + kcharge[29] = 0; // CH2CHO + kcharge[30] = 0; // C3H6 + kcharge[31] = 0; // C2H4 + kcharge[32] = 0; // C2H5O + kcharge[33] = 0; // CH3CO + kcharge[34] = 0; // C2H5O2 + kcharge[35] = 0; // C3H2 + kcharge[36] = 0; // C3H3 + kcharge[37] = 0; // C3H4XA + kcharge[38] = 0; // C3H5XA + kcharge[39] = 0; // NXC3H7 + kcharge[40] = 0; // NXC3H7O2 + kcharge[41] = 0; // C4H6 + kcharge[42] = 0; // C4H7 + kcharge[43] = 0; // C4H8X1 + kcharge[44] = 0; // PXC4H9 + kcharge[45] = 0; // PXC4H9O2 + kcharge[46] = 0; // C5H9 + kcharge[47] = 0; // C5H10X1 + kcharge[48] = 0; // C5H11X1 + kcharge[49] = 0; // C6H12X1 + kcharge[50] = 0; // C7H15X2 + kcharge[51] = 0; // NXC7H16 +} + +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ + + int kchrg[52]; + CKCHRG(kchrg); + + for (int id = 0; id < 52; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/heptane_lu_88sk/mechanism.H b/Support/Mechanism/Models/heptane_lu_88sk/mechanism.H index e9f5696cf..85f6f4609 100644 --- a/Support/Mechanism/Models/heptane_lu_88sk/mechanism.H +++ b/Support/Mechanism/Models/heptane_lu_88sk/mechanism.H @@ -6610,29 +6610,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[88]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 88; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -6640,1033 +6621,680 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: h - result += y[0] * - (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; + species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species 1: h2 - result += y[1] * - (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - - 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * - 0.4960317460317460; + species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + + 1.65394880e-12 * T3; // species 2: o - result += y[2] * - (+2.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - - 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * - 0.0625039064941559; + species[2] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + + 1.55627840e-12 * T3; // species 3: o2 - result += y[3] * - (+3.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + - 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * - 0.0312519532470779; + species[3] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - + 3.50742160e-12 * T3; // species 5: h2o - result += y[5] * - (+3.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + - 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * - 0.0555092978073827; + species[5] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - + 1.00263520e-11 * T3; // species 6: co - result += y[6] * - (+3.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + - 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * - 0.0357015351660121; + species[6] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - + 9.89980400e-12 * T3; // species 7: hco - result += y[7] * - (+2.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + - 1.08982500e-08 * T3 - 4.57488500e-12 * T4) * - 0.0344613688055690; + species[7] = +6.19914700e-03 - 1.92461680e-05 * T + 3.26947500e-08 * T2 - + 1.82995400e-11 * T3; // species 8: co2 - result += y[8] * - (+2.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + - 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * - 0.0227226249176305; + species[8] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - + 8.46912000e-12 * T3; // species 9: ch3 - result += y[9] * - (+2.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + - 1.62182900e-08 * T3 - 5.86495300e-12 * T4) * - 0.0665114732291320; + species[9] = +1.11241000e-02 - 3.36044000e-05 * T + 4.86548700e-08 * T2 - + 2.34598120e-11 * T3; // species 10: ch4 - result += y[10] * - (+7.78741500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + - 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * - 0.0623324814560868; + species[10] = +1.74766800e-02 - 5.56681800e-05 * T + 9.14912400e-08 * T2 - + 4.89572400e-11 * T3; // species 12: h2o2 - result += y[12] * - (+3.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - - 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * - 0.0293996589639560; + species[12] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + + 9.88606000e-12 * T3; // species 13: ch2o - result += y[13] * - (+1.65273100e+00 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + - 2.05003100e-08 * T3 - 8.41323700e-12 * T4) * - 0.0333044694598015; + species[13] = +1.26314400e-02 - 3.77633600e-05 * T + 6.15009300e-08 * T2 - + 3.36529480e-11 * T3; // species 14: ch3o - result += y[14] * - (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - - 7.37763600e-09 * T3 + 2.07561100e-12 * T4) * - 0.0322227234645872; + species[14] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + + 8.30244400e-12 * T3; // species 16: c2h4 - result += y[16] * - (-8.61488000e-01 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + - 2.78515200e-08 * T3 - 9.73787900e-12 * T4) * - 0.0356455407428531; + species[16] = +2.79616300e-02 - 6.77735400e-05 * T + 8.35545600e-08 * T2 - + 3.89515160e-11 * T3; // species 17: c2h5 - result += y[17] * - (+2.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + - 9.33870300e-10 * T3 - 3.92777300e-12 * T4) * - 0.0344091941366733; + species[17] = +8.71913300e-03 + 8.83967800e-06 * T + 2.80161090e-09 * T2 - + 1.57110920e-11 * T3; // species 18: c2h2 - result += y[18] * - (+2.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + - 9.07899200e-09 * T3 - 1.91274600e-12 * T4) * - 0.0384054074813734; + species[18] = +1.51904500e-02 - 3.23263800e-05 * T + 2.72369760e-08 * T2 - + 7.65098400e-12 * T3; // species 19: c2h3 - result += y[19] * - (+2.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - - 1.32164200e-09 * T3 - 1.18478400e-12 * T4) * - 0.0369740442209569; + species[19] = +7.37147600e-03 + 4.21974600e-06 * T - 3.96492600e-09 * T2 - + 4.73913600e-12 * T3; // species 20: ch2co - result += y[20] * - (+2.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - - 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * - 0.0237885672145967; + species[20] = +1.21187100e-02 - 4.69009200e-06 * T - 1.94000550e-08 * T2 + + 1.56225960e-11 * T3; // species 21: hcco - result += y[21] * - (+5.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - - 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * - 0.0243730044602598; + species[21] = +4.45347800e-03 + 4.53656600e-07 * T - 4.44628500e-09 * T2 + + 9.00296800e-13 * T3; // species 22: ch3co - result += y[22] * - (+3.12527800e+00 + 9.77822000e-03 * T + 4.52144800e-06 * T2 - - 9.00946200e-09 * T3 + 3.19371800e-12 * T4) * - 0.0232315019165989; + species[22] = +9.77822000e-03 + 9.04289600e-06 * T - 2.70283860e-08 * T2 + + 1.27748720e-11 * T3; // species 23: ch2cho - result += y[23] * - (+3.40906200e+00 + 1.07385700e-02 * T + 1.89149200e-06 * T2 - - 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * - 0.0232315019165989; + species[23] = +1.07385700e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + + 1.14695400e-11 * T3; // species 24: ch3cho - result += y[24] * - (+2.50569500e+00 + 1.33699100e-02 * T + 4.67195300e-06 * T2 - - 1.12814000e-08 * T3 + 4.26356600e-12 * T4) * - 0.0226999296302181; + species[24] = +1.33699100e-02 + 9.34390600e-06 * T - 3.38442000e-08 * T2 + + 1.70542640e-11 * T3; // species 28: nc3h7 - result += y[28] * - (+1.92253700e+00 + 2.47892700e-02 * T + 1.81024900e-06 * T2 - - 1.78326600e-08 * T3 + 8.58299600e-12 * T4) * - 0.0232077792476038; + species[28] = +2.47892700e-02 + 3.62049800e-06 * T - 5.34979800e-08 * T2 + + 3.43319840e-11 * T3; // species 48: c3h3 - result += y[48] * - (+4.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - - 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * - 0.0256036049875823; + species[48] = +1.10802800e-02 + 5.58664600e-07 * T - 1.64376360e-08 * T2 + + 7.79851600e-12 * T3; // species 49: c3h2 - result += y[49] * - (+3.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + - 4.26801900e-08 * T3 - 1.48215200e-11 * T4) * - 0.0262818996557071; + species[49] = +2.48257200e-02 - 9.18327400e-05 * T + 1.28040570e-07 * T2 - + 5.92860800e-11 * T3; // species 50: ch2(s) - result += y[50] * - (+3.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + - 2.49255100e-09 * T3 - 1.98126600e-12 * T4) * - 0.0712910814857061; + species[50] = -1.69908900e-04 + 2.05073800e-06 * T + 7.47765300e-09 * T2 - + 7.92506400e-12 * T3; // species 87: n2 - result += y[87] * - (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * - 0.0356964374955379; + species[87] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; } else { // species 0: h - result += y[0] * - (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; + species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species 1: h2 - result += y[1] * - (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - - 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * - 0.4960317460317460; + species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + + 6.33100800e-15 * T3; // species 2: o - result += y[2] * - (+2.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + - 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * - 0.0625039064941559; + species[2] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - + 1.74722080e-15 * T3; // species 3: o2 - result += y[3] * - (+3.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + - 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * - 0.0312519532470779; + species[3] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - + 4.54574000e-15 * T3; // species 5: h2o - result += y[5] * - (+2.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + - 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * - 0.0555092978073827; + species[5] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - + 2.55664720e-14 * T3; // species 6: co - result += y[6] * - (+3.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + - 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * - 0.0357015351660121; + species[6] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - + 2.76438080e-14 * T3; // species 7: hco - result += y[7] * - (+3.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + - 2.47057300e-10 * T3 - 1.71385100e-14 * T4) * - 0.0344613688055690; + species[7] = +3.34557300e-03 - 2.67001200e-06 * T + 7.41171900e-10 * T2 - + 6.85540400e-14 * T3; // species 8: co2 - result += y[8] * - (+4.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + - 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * - 0.0227226249176305; + species[8] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - + 6.67613200e-14 * T3; // species 9: ch3 - result += y[9] * - (+2.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + - 3.78516100e-10 * T3 - 2.45215900e-14 * T4) * - 0.0665114732291320; + species[9] = +6.13797400e-03 - 4.46069000e-06 * T + 1.13554830e-09 * T2 - + 9.80863600e-14 * T3; // species 10: ch4 - result += y[10] * - (+1.68347900e+00 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + - 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * - 0.0623324814560868; + species[10] = +1.02372400e-02 - 7.75025800e-06 * T + 2.03567550e-09 * T2 - + 1.80136920e-13 * T3; // species 12: h2o2 - result += y[12] * - (+4.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + - 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * - 0.0293996589639560; + species[12] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - + 5.72661600e-14 * T3; // species 13: ch2o - result += y[13] * - (+2.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + - 4.73715300e-10 * T3 - 3.21251700e-14 * T4) * - 0.0333044694598015; - // species 14: ch3o - result += y[14] * - (+3.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + - 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * - 0.0322227234645872; + species[13] = +6.68132100e-03 - 5.25791000e-06 * T + 1.42114590e-09 * T2 - + 1.28500680e-13 * T3; + // species 14: ch3o + species[14] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - + 8.45046400e-14 * T3; // species 16: c2h4 - result += y[16] * - (+3.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + - 7.84460100e-10 * T3 - 5.26684800e-14 * T4) * - 0.0356455407428531; + species[16] = +1.14851800e-02 - 8.83677000e-06 * T + 2.35338030e-09 * T2 - + 2.10673920e-13 * T3; // species 17: c2h5 - result += y[17] * - (+7.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - - 2.34787900e-10 * T3 + 3.88087700e-14 * T4) * - 0.0344091941366733; + species[17] = +6.48407700e-03 - 1.28561300e-06 * T - 7.04363700e-10 * T2 + + 1.55235080e-13 * T3; // species 18: c2h2 - result += y[18] * - (+4.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + - 3.28637900e-10 * T3 - 2.15671000e-14 * T4) * - 0.0384054074813734; + species[18] = +5.37603900e-03 - 3.82563400e-06 * T + 9.85913700e-10 * T2 - + 8.62684000e-14 * T3; // species 19: c2h3 - result += y[19] * - (+5.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - - 1.44126700e-10 * T3 + 2.37864400e-14 * T4) * - 0.0369740442209569; + species[19] = +4.01774600e-03 - 7.93348000e-07 * T - 4.32380100e-10 * T2 + + 9.51457600e-14 * T3; // species 20: ch2co - result += y[20] * - (+6.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + - 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * - 0.0237885672145967; + species[20] = +5.80484000e-03 - 3.84190800e-06 * T + 8.38345500e-10 * T2 - + 5.83547200e-14 * T3; // species 21: hcco - result += y[21] * - (+6.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - - 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * - 0.0243730044602598; + species[21] = +2.00040000e-03 - 4.05521400e-07 * T - 3.12339600e-10 * T2 + + 7.86066000e-14 * T3; // species 22: ch3co - result += y[22] * - (+5.61227900e+00 + 8.44988600e-03 * T - 2.85414700e-06 * T2 + - 4.23837600e-10 * T3 - 2.26840400e-14 * T4) * - 0.0232315019165989; + species[22] = +8.44988600e-03 - 5.70829400e-06 * T + 1.27151280e-09 * T2 - + 9.07361600e-14 * T3; // species 23: ch2cho - result += y[23] * - (+5.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + - 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * - 0.0232315019165989; + species[23] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - + 8.70406800e-14 * T3; // species 24: ch3cho - result += y[24] * - (+5.86865000e+00 + 1.07942400e-02 * T - 3.64553000e-06 * T2 + - 5.41291200e-10 * T3 - 2.89684400e-14 * T4) * - 0.0226999296302181; + species[24] = +1.07942400e-02 - 7.29106000e-06 * T + 1.62387360e-09 * T2 - + 1.15873760e-13 * T3; // species 28: nc3h7 - result += y[28] * - (+7.97829100e+00 + 1.57611300e-02 * T - 5.17324300e-06 * T2 + - 7.44389200e-10 * T3 - 3.82497800e-14 * T4) * - 0.0232077792476038; + species[28] = +1.57611300e-02 - 1.03464860e-05 * T + 2.23316760e-09 * T2 - + 1.52999120e-13 * T3; // species 48: c3h3 - result += y[48] * - (+8.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - - 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * - 0.0256036049875823; + species[48] = +4.35719500e-03 - 8.21813400e-07 * T - 7.10616900e-10 * T2 + + 1.75060800e-13 * T3; // species 49: c3h2 - result += y[49] * - (+7.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - - 6.45559900e-11 * T3 + 1.66388700e-14 * T4) * - 0.0262818996557071; + species[49] = +2.74874900e-03 - 8.74188600e-07 * T - 1.93667970e-10 * T2 + + 6.65554800e-14 * T3; // species 50: ch2(s) - result += y[50] * - (+3.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - - 1.10467300e-10 * T3 + 2.02135000e-14 * T4) * - 0.0712910814857061; + species[50] = +2.06678800e-03 - 3.82823200e-07 * T - 3.31401900e-10 * T2 + + 8.08540000e-14 * T3; // species 87: n2 - result += y[87] * - (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + - 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[87] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; } // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: oh - result += y[4] * - (+3.43586219e+00 + 2.02235804e-04 * T - 1.13546412e-07 * T2 + - 2.42445149e-10 * T3 - 7.43651031e-14 * T4) * - 0.0587993179279120; + species[4] = +2.02235804e-04 - 2.27092824e-07 * T + 7.27335447e-10 * T2 - + 2.97460412e-13 * T3; } else { // species 4: oh - result += y[4] * - (+2.62599754e+00 + 1.31992406e-03 * T - 3.59724670e-07 * T2 + - 4.25630800e-11 * T3 - 1.82048016e-15 * T4) * - 0.0587993179279120; + species[4] = +1.31992406e-03 - 7.19449340e-07 * T + 1.27689240e-10 * T2 - + 7.28192064e-15 * T3; } // species with midpoint at T=1390 kelvin if (T < 1390) { // species 11: ho2 - result += y[11] * - (+3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * - 0.0302975216627280; + species[11] = +3.66767950e-03 - 1.86477024e-06 * T - 9.77558757e-10 * T2 + + 6.04559648e-13 * T3; // species 39: ch3o2h - result += y[39] * - (+3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * - 0.0208155533814866; + species[39] = +1.90129767e-02 - 2.26772574e-05 * T + 1.02091996e-08 * T2 - + 1.64732089e-12 * T3; // species 59: c7h15-1 - result += y[59] * - (-4.99570406e-01 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + - 1.56549308e-08 * T3 - 1.96616227e-12 * T4) * - 0.0100809500287307; + species[59] = +8.08826467e-02 - 1.00106551e-04 * T + 4.69647924e-08 * T2 - + 7.86464908e-12 * T3; // species 63: c7h14-2 - result += y[63] * - (-1.16533279e+00 + 7.90439806e-02 * T - 4.96101666e-05 * T2 + - 1.58569009e-08 * T3 - 2.05346433e-12 * T4) * - 0.0101844402122437; + species[63] = +7.90439806e-02 - 9.92203332e-05 * T + 4.75707027e-08 * T2 - + 8.21385732e-12 * T3; // species 66: c7h15o2-2 - result += y[66] * - (+3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * - 0.0076222417012843; + species[66] = +9.42381007e-02 - 1.33391021e-04 * T + 7.64386749e-08 * T2 - + 1.65284442e-11 * T3; // species 67: c7h15o2-3 - result += y[67] * - (+3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * - 0.0076222417012843; + species[67] = +9.42381007e-02 - 1.33391021e-04 * T + 7.64386749e-08 * T2 - + 1.65284442e-11 * T3; // species 68: c7h15o2-4 - result += y[68] * - (+3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * - 0.0076222417012843; + species[68] = +9.42381007e-02 - 1.33391021e-04 * T + 7.64386749e-08 * T2 - + 1.65284442e-11 * T3; // species 78: c7h14ooh2-4o2 - result += y[78] * - (+1.40912479e+00 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + - 3.63662749e-08 * T3 - 6.28350689e-12 * T4) * - 0.0061277138112542; + species[78] = +1.10720834e-01 - 1.74235615e-04 * T + 1.09098825e-07 * T2 - + 2.51340276e-11 * T3; // species 79: c7h14ooh3-5o2 - result += y[79] * - (+1.40912479e+00 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + - 3.63662749e-08 * T3 - 6.28350689e-12 * T4) * - 0.0061277138112542; + species[79] = +1.10720834e-01 - 1.74235615e-04 * T + 1.09098825e-07 * T2 - + 2.51340276e-11 * T3; // species 80: c7h14ooh4-2o2 - result += y[80] * - (+1.40912479e+00 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + - 3.63662749e-08 * T3 - 6.28350689e-12 * T4) * - 0.0061277138112542; + species[80] = +1.10720834e-01 - 1.74235615e-04 * T + 1.09098825e-07 * T2 - + 2.51340276e-11 * T3; } else { // species 11: ho2 - result += y[11] * - (+4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * - 0.0302975216627280; + species[11] = +2.38452835e-03 - 1.61269598e-06 * T + 3.72575169e-10 * T2 - + 2.86560043e-14 * T3; // species 39: ch3o2h - result += y[39] * - (+8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * - 0.0208155533814866; + species[39] = +8.06817909e-03 - 5.54189842e-06 * T + 1.29399673e-09 * T2 - + 1.00276858e-13 * T3; // species 59: c7h15-1 - result += y[59] * - (+2.17940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + - 1.72067148e-09 * T3 - 9.96366999e-14 * T4) * - 0.0100809500287307; + species[59] = +3.26280243e-02 - 2.22276488e-05 * T + 5.16201444e-09 * T2 - + 3.98546800e-13 * T3; // species 63: c7h14-2 - result += y[63] * - (+2.06192047e+01 + 3.14852991e-02 * T - 1.07162057e-05 * T2 + - 1.65827662e-09 * T3 - 9.59911785e-14 * T4) * - 0.0101844402122437; + species[63] = +3.14852991e-02 - 2.14324114e-05 * T + 4.97482986e-09 * T2 - + 3.83964714e-13 * T3; // species 66: c7h15o2-2 - result += y[66] * - (+2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * - 0.0076222417012843; + species[66] = +3.43831688e-02 - 2.37426494e-05 * T + 5.56350723e-09 * T2 - + 4.32209596e-13 * T3; // species 67: c7h15o2-3 - result += y[67] * - (+2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * - 0.0076222417012843; + species[67] = +3.43831688e-02 - 2.37426494e-05 * T + 5.56350723e-09 * T2 - + 4.32209596e-13 * T3; // species 68: c7h15o2-4 - result += y[68] * - (+2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * - 0.0076222417012843; + species[68] = +3.43831688e-02 - 2.37426494e-05 * T + 5.56350723e-09 * T2 - + 4.32209596e-13 * T3; // species 78: c7h14ooh2-4o2 - result += y[78] * - (+3.28358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + - 1.81958638e-09 * T3 - 1.06434419e-13 * T4) * - 0.0061277138112542; + species[78] = +3.32767285e-02 - 2.31666570e-05 * T + 5.45875914e-09 * T2 - + 4.25737676e-13 * T3; // species 79: c7h14ooh3-5o2 - result += y[79] * - (+3.28358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + - 1.81958638e-09 * T3 - 1.06434419e-13 * T4) * - 0.0061277138112542; + species[79] = +3.32767285e-02 - 2.31666570e-05 * T + 5.45875914e-09 * T2 - + 4.25737676e-13 * T3; // species 80: c7h14ooh4-2o2 - result += y[80] * - (+3.28358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + - 1.81958638e-09 * T3 - 1.06434419e-13 * T4) * - 0.0061277138112542; + species[80] = +3.32767285e-02 - 2.31666570e-05 * T + 5.45875914e-09 * T2 - + 4.25737676e-13 * T3; } // species with midpoint at T=1384 kelvin if (T < 1384) { // species 15: c2h6 - result += y[15] * - (-2.52854344e-02 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + - 2.08340901e-09 * T3 - 5.29868616e-14 * T4) * - 0.0332557366145660; + species[15] = +2.40764754e-02 - 2.23786944e-05 * T + 6.25022703e-09 * T2 - + 2.11947446e-13 * T3; } else { // species 15: c2h6 - result += y[15] * - (+6.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + - 6.87391726e-10 * T3 - 3.98901732e-14 * T4) * - 0.0332557366145660; + species[15] = +1.29236361e-02 - 8.85054392e-06 * T + 2.06217518e-09 * T2 - + 1.59560693e-13 * T3; } // species with midpoint at T=1400 kelvin if (T < 1400) { // species 25: c3h4-a - result += y[25] * - (+2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * - 0.0249594409085237; + species[25] = +1.63343700e-02 - 3.52990000e-06 * T - 1.39420950e-08 * T2 + + 6.91652400e-12 * T3; } else { // species 25: c3h4-a - result += y[25] * - (+9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * - 0.0249594409085237; + species[25] = +5.30213800e-03 - 7.40223600e-07 * T - 9.07915800e-10 * T2 + + 2.03583240e-13 * T3; } // species with midpoint at T=1388 kelvin if (T < 1388) { // species 26: c3h6 - result += y[26] * - (+3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + - 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * - 0.0237636938285687; + species[26] = +2.89107662e-02 - 3.09773616e-05 * T + 1.16644263e-08 * T2 - + 1.35156141e-12 * T3; // species 65: c7h15o2-1 - result += y[65] * - (+1.20888552e+00 + 8.84061706e-02 * T - 5.79861260e-05 * T2 + - 2.03574689e-08 * T3 - 3.06460336e-12 * T4) * - 0.0076222417012843; + species[65] = +8.84061706e-02 - 1.15972252e-04 * T + 6.10724067e-08 * T2 - + 1.22584134e-11 * T3; // species 77: c7h14ooh1-3o2 - result += y[77] * - (+1.89718004e+00 + 1.06229796e-01 * T - 8.02770218e-05 * T2 + - 3.23649093e-08 * T3 - 5.45850472e-12 * T4) * - 0.0061277138112542; + species[77] = +1.06229796e-01 - 1.60554044e-04 * T + 9.70947279e-08 * T2 - + 2.18340189e-11 * T3; // species 83: nc7ket13 - result += y[83] * - (+2.21629328e+00 + 9.47373762e-02 * T - 6.90473651e-05 * T2 + - 2.67820400e-08 * T3 - 4.36392181e-12 * T4) * - 0.0068406003310851; + species[83] = +9.47373762e-02 - 1.38094730e-04 * T + 8.03461200e-08 * T2 - + 1.74556872e-11 * T3; } else { // species 26: c3h6 - result += y[26] * - (+8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + - 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * - 0.0237636938285687; + species[26] = +1.37023634e-02 - 9.32499466e-06 * T + 2.16376321e-09 * T2 - + 1.66948050e-13 * T3; // species 65: c7h15o2-1 - result += y[65] * - (+2.52656556e+01 + 3.50803587e-02 * T - 1.21178801e-05 * T2 + - 1.89360806e-09 * T3 - 1.10354125e-13 * T4) * - 0.0076222417012843; + species[65] = +3.50803587e-02 - 2.42357602e-05 * T + 5.68082418e-09 * T2 - + 4.41416500e-13 * T3; // species 77: c7h14ooh1-3o2 - result += y[77] * - (+3.20144349e+01 + 3.40055996e-02 * T - 1.18415856e-05 * T2 + - 1.86060347e-09 * T3 - 1.08851012e-13 * T4) * - 0.0061277138112542; + species[77] = +3.40055996e-02 - 2.36831712e-05 * T + 5.58181041e-09 * T2 - + 4.35404048e-13 * T3; // species 83: nc7ket13 - result += y[83] * - (+2.90744507e+01 + 3.17177458e-02 * T - 1.10262646e-05 * T2 + - 1.73053608e-09 * T3 - 1.01161699e-13 * T4) * - 0.0068406003310851; + species[83] = +3.17177458e-02 - 2.20525292e-05 * T + 5.19160824e-09 * T2 - + 4.04646796e-13 * T3; } // species with midpoint at T=1398 kelvin if (T < 1398) { // species 27: c4h6 - result += y[27] * - (-1.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + - 1.91549552e-08 * T3 - 3.57158507e-12 * T4) * - 0.0184870221104784; + species[27] = +4.78706062e-02 - 8.30893600e-05 * T + 5.74648656e-08 * T2 - + 1.42863403e-11 * T3; } else { // species 27: c4h6 - result += y[27] * - (+1.11633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + - 7.29693836e-10 * T3 - 4.23486203e-14 * T4) * - 0.0184870221104784; + species[27] = +1.37163965e-02 - 9.39431566e-06 * T + 2.18908151e-09 * T2 - + 1.69394481e-13 * T3; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 29: c4h7 - result += y[29] * - (-3.50508352e-01 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + - 1.05403914e-08 * T3 - 1.60059854e-12 * T4) * - 0.0181488203266788; + species[29] = +4.26511243e-02 - 5.81958746e-05 * T + 3.16211742e-08 * T2 - + 6.40239416e-12 * T3; // species 30: c4h8-1 - result += y[30] * - (-8.31372089e-01 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + - 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * - 0.0178227703714265; + species[30] = +4.52580978e-02 - 5.87317118e-05 * T + 3.00661308e-08 * T2 - + 5.72766720e-12 * T3; // species 35: c5h9 - result += y[35] * - (-1.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + - 1.26883901e-08 * T3 - 1.78538835e-12 * T4) * - 0.0144661275623128; + species[35] = +5.57608487e-02 - 7.40287856e-05 * T + 3.80651703e-08 * T2 - + 7.14155340e-12 * T3; // species 36: c5h10-1 - result += y[36] * - (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + - 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * - 0.0142582162971412; + species[36] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - + 7.18439156e-12 * T3; // species 64: c7h14-3 - result += y[64] * - (-2.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + - 1.87705822e-08 * T3 - 2.67571220e-12 * T4) * - 0.0101844402122437; + species[64] = +8.26324377e-02 - 1.09102894e-04 * T + 5.63117466e-08 * T2 - + 1.07028488e-11 * T3; } else { // species 29: c4h7 - result += y[29] * - (+1.12103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + - 8.45941053e-10 * T3 - 4.89772739e-14 * T4) * - 0.0181488203266788; + species[29] = +1.60483196e-02 - 1.09300458e-05 * T + 2.53782316e-09 * T2 - + 1.95909096e-13 * T3; // species 30: c4h8-1 - result += y[30] * - (+1.13508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + - 9.54652959e-10 * T3 - 5.53089641e-14 * T4) * - 0.0178227703714265; + species[30] = +1.80617877e-02 - 1.23218606e-05 * T + 2.86395888e-09 * T2 - + 2.21235856e-13 * T3; // species 35: c5h9 - result += y[35] * - (+1.41860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + - 1.09607133e-09 * T3 - 6.35322208e-14 * T4) * - 0.0144661275623128; + species[35] = +2.07128899e-02 - 1.41392123e-05 * T + 3.28821399e-09 * T2 - + 2.54128883e-13 * T3; // species 36: c5h10-1 - result += y[36] * - (+1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + - 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * - 0.0142582162971412; + species[36] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - + 2.73754056e-13 * T3; // species 64: c7h14-3 - result += y[64] * - (+2.06822750e+01 + 3.15388629e-02 * T - 1.07571215e-05 * T2 + - 1.66690260e-09 * T3 - 9.65810393e-14 * T4) * - 0.0101844402122437; + species[64] = +3.15388629e-02 - 2.15142430e-05 * T + 5.00070780e-09 * T2 - + 3.86324157e-13 * T3; } // species with midpoint at T=1395 kelvin if (T < 1395) { // species 31: pc4h9 - result += y[31] * - (-4.37779725e-01 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + - 1.09786472e-08 * T3 - 1.62010664e-12 * T4) * - 0.0175082288675678; + species[31] = +4.78972364e-02 - 6.28046318e-05 * T + 3.29359416e-08 * T2 - + 6.48042656e-12 * T3; // species 43: c4h7o - result += y[43] * - (-1.60619192e+00 + 5.58562682e-02 * T - 4.35595767e-05 * T2 + - 1.70589279e-08 * T3 - 2.65635180e-12 * T4) * - 0.0140648954275025; + species[43] = +5.58562682e-02 - 8.71191534e-05 * T + 5.11767837e-08 * T2 - + 1.06254072e-11 * T3; // species 81: c7h14o1-3 - result += y[81] * - (-5.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + - 2.79344270e-08 * T3 - 4.42245696e-12 * T4) * - 0.0087574876519424; + species[81] = +1.00155088e-01 - 1.45987171e-04 * T + 8.38032810e-08 * T2 - + 1.76898278e-11 * T3; } else { // species 31: pc4h9 - result += y[31] * - (+1.21510082e+01 + 1.94310717e-02 * T - 6.61577950e-06 * T2 + - 1.02375136e-09 * T3 - 5.92529707e-14 * T4) * - 0.0175082288675678; + species[31] = +1.94310717e-02 - 1.32315590e-05 * T + 3.07125408e-09 * T2 - + 2.37011883e-13 * T3; // species 43: c4h7o - result += y[43] * - (+1.53137780e+01 + 1.43427017e-02 * T - 4.81625517e-06 * T2 + - 7.39574839e-10 * T3 - 4.26140814e-14 * T4) * - 0.0140648954275025; + species[43] = +1.43427017e-02 - 9.63251034e-06 * T + 2.21872452e-09 * T2 - + 1.70456326e-13 * T3; // species 81: c7h14o1-3 - result += y[81] * - (+2.26918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + - 1.78455535e-09 * T3 - 1.03841112e-13 * T4) * - 0.0087574876519424; + species[81] = +3.32510472e-02 - 2.28915530e-05 * T + 5.35366605e-09 * T2 - + 4.15364448e-13 * T3; } // species with midpoint at T=1391 kelvin if (T < 1391) { // species 32: ch3coch2 - result += y[32] * - (+1.80339187e+00 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + - 6.38199034e-09 * T3 - 8.66103180e-13 * T4) * - 0.0175217269414073; + species[32] = +3.01407085e-02 - 3.87011104e-05 * T + 1.91459710e-08 * T2 - + 3.46441272e-12 * T3; // species 58: nc7h16 - result += y[58] * - (-1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * - 0.0099795419390250; + species[58] = +8.54355820e-02 - 1.05069357e-04 * T + 4.88837163e-08 * T2 - + 8.09579700e-12 * T3; } else { // species 32: ch3coch2 - result += y[32] * - (+1.02303975e+01 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + - 6.25205246e-10 * T3 - 3.63784362e-14 * T4) * - 0.0175217269414073; + species[32] = +1.16494161e-02 - 8.02011074e-06 * T + 1.87561574e-09 * T2 - + 1.45513745e-13 * T3; // species 58: nc7h16 - result += y[58] * - (+2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + - 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * - 0.0099795419390250; + species[58] = +3.47675750e-02 - 2.36814258e-05 * T + 5.49895434e-09 * T2 - + 4.24521064e-13 * T3; } // species with midpoint at T=1378 kelvin if (T < 1378) { // species 33: c2h5cho - result += y[33] * - (+2.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + - 3.49503947e-09 * T3 - 2.38896627e-13 * T4) * - 0.0172176308539945; + species[33] = +2.95501264e-02 - 3.04892504e-05 * T + 1.04851184e-08 * T2 - + 9.55586508e-13 * T3; // species 52: nc3h7cho - result += y[52] * - (+1.87415959e+00 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + - 6.26913673e-09 * T3 - 6.09443908e-13 * T4) * - 0.0138682790852483; + species[52] = +4.19240315e-02 - 4.70297558e-05 * T + 1.88074102e-08 * T2 - + 2.43777563e-12 * T3; } else { // species 33: c2h5cho - result += y[33] * - (+1.02427695e+01 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + - 7.38105706e-10 * T3 - 4.27759503e-14 * T4) * - 0.0172176308539945; + species[33] = +1.39641989e-02 - 9.52496002e-06 * T + 2.21431712e-09 * T2 - + 1.71103801e-13 * T3; // species 52: nc3h7cho - result += y[52] * - (+1.35988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + - 9.55980208e-10 * T3 - 5.53442958e-14 * T4) * - 0.0138682790852483; + species[52] = +1.81652474e-02 - 1.23568892e-05 * T + 2.86794062e-09 * T2 - + 2.21377183e-13 * T3; } // species with midpoint at T=1373 kelvin if (T < 1373) { // species 34: c2h5co - result += y[34] * - (+2.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + - 2.34701048e-09 * T3 - 5.26843338e-14 * T4) * - 0.0175217269414073; + species[34] = +2.47427911e-02 - 2.42444006e-05 * T + 7.04103144e-09 * T2 - + 2.10737335e-13 * T3; } else { // species 34: c2h5co - result += y[34] * - (+9.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + - 6.20850617e-10 * T3 - 3.59835225e-14 * T4) * - 0.0175217269414073; + species[34] = +1.17515676e-02 - 8.01229846e-06 * T + 1.86255185e-09 * T2 - + 1.43934090e-13 * T3; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 37: c2h5o - result += y[37] * - (+4.94420708e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + - 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * - 0.0221921395441735; + species[37] = +2.71774434e-02 - 3.31818020e-05 * T + 1.54561260e-08 * T2 - + 2.59398766e-12 * T3; // species 55: nc3h7coch2 - result += y[55] * - (+9.58299271e-01 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + - 1.52671514e-08 * T3 - 2.49221047e-12 * T4) * - 0.0117472922491366; + species[55] = +5.68162532e-02 - 7.98225562e-05 * T + 4.58014542e-08 * T2 - + 9.96884188e-12 * T3; // species 70: c7h14ooh2-3 - result += y[70] * - (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * - 0.0076222417012843; + species[70] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - + 1.25088159e-11 * T3; // species 71: c7h14ooh2-4 - result += y[71] * - (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * - 0.0076222417012843; + species[71] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - + 1.25088159e-11 * T3; // species 72: c7h14ooh3-2 - result += y[72] * - (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * - 0.0076222417012843; + species[72] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - + 1.25088159e-11 * T3; // species 73: c7h14ooh3-4 - result += y[73] * - (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * - 0.0076222417012843; + species[73] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - + 1.25088159e-11 * T3; // species 74: c7h14ooh3-5 - result += y[74] * - (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * - 0.0076222417012843; + species[74] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - + 1.25088159e-11 * T3; // species 75: c7h14ooh4-2 - result += y[75] * - (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * - 0.0076222417012843; - // species 76: c7h14ooh4-3 - result += y[76] * - (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * - 0.0076222417012843; + species[75] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - + 1.25088159e-11 * T3; + // species 76: c7h14ooh4-3 + species[76] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - + 1.25088159e-11 * T3; } else { // species 37: c2h5o - result += y[37] * - (+7.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + - 5.94414105e-10 * T3 - 3.43894538e-14 * T4) * - 0.0221921395441735; + species[37] = +1.13072907e-02 - 7.68842842e-06 * T + 1.78324232e-09 * T2 - + 1.37557815e-13 * T3; // species 55: nc3h7coch2 - result += y[55] * - (+1.61502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + - 1.14656816e-09 * T3 - 6.66712722e-14 * T4) * - 0.0117472922491366; + species[55] = +2.14093466e-02 - 1.47211923e-05 * T + 3.43970448e-09 * T2 - + 2.66685089e-13 * T3; // species 70: c7h14ooh2-3 - result += y[70] * - (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * - 0.0076222417012843; + species[70] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - + 4.11147780e-13 * T3; // species 71: c7h14ooh2-4 - result += y[71] * - (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * - 0.0076222417012843; + species[71] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - + 4.11147780e-13 * T3; // species 72: c7h14ooh3-2 - result += y[72] * - (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * - 0.0076222417012843; + species[72] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - + 4.11147780e-13 * T3; // species 73: c7h14ooh3-4 - result += y[73] * - (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * - 0.0076222417012843; + species[73] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - + 4.11147780e-13 * T3; // species 74: c7h14ooh3-5 - result += y[74] * - (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * - 0.0076222417012843; + species[74] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - + 4.11147780e-13 * T3; // species 75: c7h14ooh4-2 - result += y[75] * - (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * - 0.0076222417012843; + species[75] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - + 4.11147780e-13 * T3; // species 76: c7h14ooh4-3 - result += y[76] * - (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * - 0.0076222417012843; + species[76] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - + 4.11147780e-13 * T3; } // species with midpoint at T=1385 kelvin if (T < 1385) { // species 38: ch3o2 - result += y[38] * - (+4.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + - 2.09409267e-10 * T3 + 4.18339103e-14 * T4) * - 0.0212616673399528; + species[38] = +1.00873599e-02 - 6.43012368e-06 * T + 6.28227801e-10 * T2 + + 1.67335641e-13 * T3; // species 46: pc4h9o2 - result += y[46] * - (+1.94363650e+00 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + - 1.13064860e-08 * T3 - 1.70118606e-12 * T4) * - 0.0112215813452432; + species[46] = +5.15513163e-02 - 6.56568800e-05 * T + 3.39194580e-08 * T2 - + 6.80474424e-12 * T3; } else { // species 38: ch3o2 - result += y[38] * - (+5.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + - 4.13891337e-10 * T3 - 2.39007330e-14 * T4) * - 0.0212616673399528; + species[38] = +7.90728626e-03 - 5.36492468e-06 * T + 1.24167401e-09 * T2 - + 9.56029320e-14 * T3; // species 46: pc4h9o2 - result += y[46] * - (+1.57845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + - 1.16558071e-09 * T3 - 6.79885609e-14 * T4) * - 0.0112215813452432; + species[46] = +2.15210910e-02 - 1.48981803e-05 * T + 3.49674213e-09 * T2 - + 2.71954244e-13 * T3; } // species with midpoint at T=1402 kelvin if (T < 1402) { // species 40: c2h3co - result += y[40] * - (+1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * - 0.0181633246149375; + species[40] = +3.15273972e-02 - 6.00437870e-05 * T + 4.44501336e-08 * T2 - + 1.15188612e-11 * T3; } else { // species 40: c2h3co - result += y[40] * - (+9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + - 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * - 0.0181633246149375; + species[40] = +7.91296900e-03 - 5.34396560e-06 * T + 1.23334629e-09 * T2 - + 9.47915924e-14 * T3; } // species with midpoint at T=1393 kelvin if (T < 1393) { // species 41: c2h3cho - result += y[41] * - (+2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + - 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * - 0.0178367579908676; + species[41] = +3.54321417e-02 - 5.89872648e-05 * T + 3.84300372e-08 * T2 - + 9.04576432e-12 * T3; } else { // species 41: c2h3cho - result += y[41] * - (+1.04184959e+01 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + - 5.16279203e-10 * T3 - 3.01587291e-14 * T4) * - 0.0178367579908676; + species[41] = +9.48963321e-03 - 6.58621058e-06 * T + 1.54883761e-09 * T2 - + 1.20634916e-13 * T3; } // species with midpoint at T=1380 kelvin if (T < 1380) { // species 42: c3h5o - result += y[42] * - (+1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * - 0.0175217269414073; + species[42] = +3.05579837e-02 - 3.61260552e-05 * T + 1.45845010e-08 * T2 - + 1.67941825e-12 * T3; // species 53: nc3h7co - result += y[53] * - (+2.67256826e+00 + 3.71198825e-02 * T - 2.06862859e-05 * T2 + - 5.48873888e-09 * T3 - 5.35864183e-13 * T4) * - 0.0140648954275025; + species[53] = +3.71198825e-02 - 4.13725718e-05 * T + 1.64662166e-08 * T2 - + 2.14345673e-12 * T3; } else { // species 42: c3h5o - result += y[42] * - (+1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * - 0.0175217269414073; + species[42] = +1.14983720e-02 - 7.69291318e-06 * T + 1.76673104e-09 * T2 - + 1.35423169e-13 * T3; // species 53: nc3h7co - result += y[53] * - (+1.30026331e+01 + 1.63104877e-02 * T - 5.57642899e-06 * T2 + - 8.65670629e-10 * T3 - 5.02255667e-14 * T4) * - 0.0140648954275025; + species[53] = +1.63104877e-02 - 1.11528580e-05 * T + 2.59701189e-09 * T2 - + 2.00902267e-13 * T3; } // species with midpoint at T=1387 kelvin if (T < 1387) { // species 44: c4h8ooh1-3o2 - result += y[44] * - (+2.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + - 2.42627751e-08 * T3 - 4.29715459e-12 * T4) * - 0.0082568201334302; + species[44] = +7.04994620e-02 - 1.13395765e-04 * T + 7.27883253e-08 * T2 - + 1.71886184e-11 * T3; // species 84: nc7ket24 - result += y[84] * - (+1.52936692e+00 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + - 2.69540382e-08 * T3 - 4.38728126e-12 * T4) * - 0.0068406003310851; + species[84] = +9.58173466e-02 - 1.39337704e-04 * T + 8.08621146e-08 * T2 - + 1.75491250e-11 * T3; // species 85: nc7ket35 - result += y[85] * - (+1.52936692e+00 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + - 2.69540382e-08 * T3 - 4.38728126e-12 * T4) * - 0.0068406003310851; + species[85] = +9.58173466e-02 - 1.39337704e-04 * T + 8.08621146e-08 * T2 - + 1.75491250e-11 * T3; } else { // species 44: c4h8ooh1-3o2 - result += y[44] * - (+2.23244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + - 1.13361536e-09 * T3 - 6.64744383e-14 * T4) * - 0.0082568201334302; + species[44] = +2.05474775e-02 - 1.43815270e-05 * T + 3.40084608e-09 * T2 - + 2.65897753e-13 * T3; // species 84: nc7ket24 - result += y[84] * - (+2.88330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + - 1.75226159e-09 * T3 - 1.02520451e-13 * T4) * - 0.0068406003310851; + species[84] = +3.20168096e-02 - 2.23016912e-05 * T + 5.25678477e-09 * T2 - + 4.10081804e-13 * T3; // species 85: nc7ket35 - result += y[85] * - (+2.88330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + - 1.75226159e-09 * T3 - 1.02520451e-13 * T4) * - 0.0068406003310851; + species[85] = +3.20168096e-02 - 2.23016912e-05 * T + 5.25678477e-09 * T2 - + 4.10081804e-13 * T3; } // species with midpoint at T=1377 kelvin if (T < 1377) { // species 45: c4h8ooh1-3 - result += y[45] * - (+1.94106276e+00 + 5.18789351e-02 * T - 3.10411683e-05 * T2 + - 8.63568881e-09 * T3 - 8.42841994e-13 * T4) * - 0.0112215813452432; + species[45] = +5.18789351e-02 - 6.20823366e-05 * T + 2.59070664e-08 * T2 - + 3.37136798e-12 * T3; } else { // species 45: c4h8ooh1-3 - result += y[45] * - (+1.76442170e+01 + 1.91706536e-02 * T - 6.57168641e-06 * T2 + - 1.02246571e-09 * T3 - 5.94304735e-14 * T4) * - 0.0112215813452432; + species[45] = +1.91706536e-02 - 1.31433728e-05 * T + 3.06739713e-09 * T2 - + 2.37721894e-13 * T3; } // species with midpoint at T=1397 kelvin if (T < 1397) { // species 47: c3h5-a - result += y[47] * - (-5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * - 0.0243468945535997; + species[47] = +3.34559100e-02 - 5.06802054e-05 * T + 3.08597262e-08 * T2 - + 6.93033360e-12 * T3; } else { // species 47: c3h5-a - result += y[47] * - (+8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * - 0.0243468945535997; + species[47] = +1.12695483e-02 - 7.67585728e-06 * T + 1.78217736e-09 * T2 - + 1.37567212e-13 * T3; } // species with midpoint at T=1386 kelvin if (T < 1386) { // species 51: nc4ket13 - result += y[51] * - (+2.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + - 1.83200130e-08 * T3 - 3.11765369e-12 * T4) * - 0.0096056865664473; + species[51] = +5.86936745e-02 - 8.99211790e-05 * T + 5.49600390e-08 * T2 - + 1.24706148e-11 * T3; // species 86: nc7ket42 - result += y[86] * - (+2.32269738e+00 + 9.45160149e-02 * T - 6.99057179e-05 * T2 + - 2.79772916e-08 * T3 - 4.74244431e-12 * T4) * - 0.0068406003310851; + species[86] = +9.45160149e-02 - 1.39811436e-04 * T + 8.39318748e-08 * T2 - + 1.89697772e-11 * T3; } else { // species 51: nc4ket13 - result += y[51] * - (+1.96430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + - 9.97860399e-10 * T3 - 5.85076458e-14 * T4) * - 0.0096056865664473; + species[51] = +1.80940566e-02 - 1.26612646e-05 * T + 2.99358120e-09 * T2 - + 2.34030583e-13 * T3; // species 86: nc7ket42 - result += y[86] * - (+2.86572867e+01 + 3.21567908e-02 * T - 1.11961570e-05 * T2 + - 1.75895000e-09 * T3 - 1.02891960e-13 * T4) * - 0.0068406003310851; + species[86] = +3.21567908e-02 - 2.23923140e-05 * T + 5.27685000e-09 * T2 - + 4.11567840e-13 * T3; } // species with midpoint at T=1383 kelvin if (T < 1383) { // species 54: c2h5coch2 - result += y[54] * - (+1.54013856e+00 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + - 1.05495313e-08 * T3 - 1.58598769e-12 * T4) * - 0.0140648954275025; + species[54] = +4.39486258e-02 - 5.94004842e-05 * T + 3.16485939e-08 * T2 - + 6.34395076e-12 * T3; // species 69: c7h14ooh1-3 - result += y[69] * - (+1.11146206e+00 + 8.91595392e-02 * T - 5.67352382e-05 * T2 + - 1.78890094e-08 * T3 - 2.22260206e-12 * T4) * - 0.0076222417012843; + species[69] = +8.91595392e-02 - 1.13470476e-04 * T + 5.36670282e-08 * T2 - + 8.89040824e-12 * T3; } else { // species 54: c2h5coch2 - result += y[54] * - (+1.42098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + - 8.65870540e-10 * T3 - 5.06913329e-14 * T4) * - 0.0140648954275025; + species[54] = +1.57866459e-02 - 1.10105837e-05 * T + 2.59761162e-09 * T2 - + 2.02765332e-13 * T3; // species 69: c7h14ooh1-3 - result += y[69] * - (+2.72290222e+01 + 3.24921901e-02 * T - 1.11259758e-05 * T2 + - 1.72928878e-09 * T3 - 1.00428326e-13 * T4) * - 0.0076222417012843; + species[69] = +3.24921901e-02 - 2.22519516e-05 * T + 5.18786634e-09 * T2 - + 4.01713304e-13 * T3; } // species with midpoint at T=1381 kelvin if (T < 1381) { // species 56: nc4h9cho - result += y[56] * - (+1.59663472e+00 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + - 9.35773559e-09 * T3 - 1.06688932e-12 * T4) * - 0.0116098172614763; + species[56] = +5.43541416e-02 - 6.42041302e-05 * T + 2.80732068e-08 * T2 - + 4.26755728e-12 * T3; } else { // species 56: nc4h9cho - result += y[56] * - (+1.67965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + - 1.18769369e-09 * T3 - 6.87545554e-14 * T4) * - 0.0116098172614763; + species[56] = +2.25684519e-02 - 1.53526318e-05 * T + 3.56308107e-09 * T2 - + 2.75018222e-13 * T3; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 57: nc4h9co - result += y[57] * - (+2.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + - 8.42863812e-09 * T3 - 9.68287172e-13 * T4) * - 0.0117472922491366; + species[57] = +4.93682376e-02 - 5.79766164e-05 * T + 2.52859144e-08 * T2 - + 3.87314869e-12 * T3; // species 60: c7h15-2 - result += y[60] * - (-3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * - 0.0100809500287307; + species[60] = +7.56726570e-02 - 8.14947268e-05 * T + 2.79803683e-08 * T2 - + 1.96944298e-12 * T3; // species 61: c7h15-3 - result += y[61] * - (-3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * - 0.0100809500287307; + species[61] = +7.56726570e-02 - 8.14947268e-05 * T + 2.79803683e-08 * T2 - + 1.96944298e-12 * T3; // species 62: c7h15-4 - result += y[62] * - (-3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + - 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * - 0.0100809500287307; + species[62] = +7.56726570e-02 - 8.14947268e-05 * T + 2.79803683e-08 * T2 - + 1.96944298e-12 * T3; } else { // species 57: nc4h9co - result += y[57] * - (+1.61782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + - 1.10559975e-09 * T3 - 6.41697187e-14 * T4) * - 0.0117472922491366; + species[57] = +2.07991920e-02 - 1.42357578e-05 * T + 3.31679925e-09 * T2 - + 2.56678875e-13 * T3; // species 60: c7h15-2 - result += y[60] * - (+2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * - 0.0100809500287307; + species[60] = +3.23324804e-02 - 2.18547614e-05 * T + 5.05071180e-09 * T2 - + 3.88709636e-13 * T3; // species 61: c7h15-3 - result += y[61] * - (+2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * - 0.0100809500287307; + species[61] = +3.23324804e-02 - 2.18547614e-05 * T + 5.05071180e-09 * T2 - + 3.88709636e-13 * T3; // species 62: c7h15-4 - result += y[62] * - (+2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + - 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * - 0.0100809500287307; + species[62] = +3.23324804e-02 - 2.18547614e-05 * T + 5.05071180e-09 * T2 - + 3.88709636e-13 * T3; } // species with midpoint at T=1399 kelvin if (T < 1399) { // species 82: c7h14o2-4 - result += y[82] * - (-5.39477206e+00 + 1.01846577e-01 * T - 7.60046236e-05 * T2 + - 2.96538020e-08 * T3 - 4.74854370e-12 * T4) * - 0.0087574876519424; + species[82] = +1.01846577e-01 - 1.52009247e-04 * T + 8.89614060e-08 * T2 - + 1.89941748e-11 * T3; } else { // species 82: c7h14o2-4 - result += y[82] * - (+2.32692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + - 1.73573658e-09 * T3 - 1.00813215e-13 * T4) * - 0.0087574876519424; + species[82] = +3.25585391e-02 - 2.23249812e-05 * T + 5.20720974e-09 * T2 - + 4.03252860e-13 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[88]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[88]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 88; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -7675,273 +7303,273 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 0: h result += y[0] * - (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.9920634920634921; // species 1: h2 result += y[1] * - (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - + (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * 0.4960317460317460; // species 2: o result += y[2] * - (+1.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - + (+2.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * 0.0625039064941559; // species 3: o2 result += y[3] * - (+2.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + + (+3.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * 0.0312519532470779; // species 5: h2o result += y[5] * - (+2.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + + (+3.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * 0.0555092978073827; // species 6: co result += y[6] * - (+2.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + + (+3.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * 0.0357015351660121; // species 7: hco result += y[7] * - (+1.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + + (+2.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + 1.08982500e-08 * T3 - 4.57488500e-12 * T4) * 0.0344613688055690; // species 8: co2 result += y[8] * - (+1.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + + (+2.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * 0.0227226249176305; // species 9: ch3 result += y[9] * - (+1.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + + (+2.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + 1.62182900e-08 * T3 - 5.86495300e-12 * T4) * 0.0665114732291320; // species 10: ch4 result += y[10] * - (-2.21258500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + + (+7.78741500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * 0.0623324814560868; // species 12: h2o2 result += y[12] * - (+2.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - + (+3.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * 0.0293996589639560; // species 13: ch2o result += y[13] * - (+6.52731000e-01 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + + (+1.65273100e+00 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + 2.05003100e-08 * T3 - 8.41323700e-12 * T4) * 0.0333044694598015; // species 14: ch3o result += y[14] * - (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + (+2.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - 7.37763600e-09 * T3 + 2.07561100e-12 * T4) * 0.0322227234645872; // species 16: c2h4 result += y[16] * - (-1.86148800e+00 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + + (-8.61488000e-01 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + 2.78515200e-08 * T3 - 9.73787900e-12 * T4) * 0.0356455407428531; // species 17: c2h5 result += y[17] * - (+1.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + + (+2.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + 9.33870300e-10 * T3 - 3.92777300e-12 * T4) * 0.0344091941366733; // species 18: c2h2 result += y[18] * - (+1.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + + (+2.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + 9.07899200e-09 * T3 - 1.91274600e-12 * T4) * 0.0384054074813734; // species 19: c2h3 result += y[19] * - (+1.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - + (+2.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - 1.32164200e-09 * T3 - 1.18478400e-12 * T4) * 0.0369740442209569; // species 20: ch2co result += y[20] * - (+1.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - + (+2.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * 0.0237885672145967; // species 21: hcco result += y[21] * - (+4.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - + (+5.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * 0.0243730044602598; // species 22: ch3co result += y[22] * - (+2.12527800e+00 + 9.77822000e-03 * T + 4.52144800e-06 * T2 - + (+3.12527800e+00 + 9.77822000e-03 * T + 4.52144800e-06 * T2 - 9.00946200e-09 * T3 + 3.19371800e-12 * T4) * 0.0232315019165989; // species 23: ch2cho result += y[23] * - (+2.40906200e+00 + 1.07385700e-02 * T + 1.89149200e-06 * T2 - + (+3.40906200e+00 + 1.07385700e-02 * T + 1.89149200e-06 * T2 - 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * 0.0232315019165989; // species 24: ch3cho result += y[24] * - (+1.50569500e+00 + 1.33699100e-02 * T + 4.67195300e-06 * T2 - + (+2.50569500e+00 + 1.33699100e-02 * T + 4.67195300e-06 * T2 - 1.12814000e-08 * T3 + 4.26356600e-12 * T4) * 0.0226999296302181; // species 28: nc3h7 result += y[28] * - (+9.22537000e-01 + 2.47892700e-02 * T + 1.81024900e-06 * T2 - + (+1.92253700e+00 + 2.47892700e-02 * T + 1.81024900e-06 * T2 - 1.78326600e-08 * T3 + 8.58299600e-12 * T4) * 0.0232077792476038; // species 48: c3h3 result += y[48] * - (+3.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - + (+4.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * 0.0256036049875823; // species 49: c3h2 result += y[49] * - (+2.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + + (+3.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + 4.26801900e-08 * T3 - 1.48215200e-11 * T4) * 0.0262818996557071; // species 50: ch2(s) result += y[50] * - (+2.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + + (+3.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + 2.49255100e-09 * T3 - 1.98126600e-12 * T4) * 0.0712910814857061; // species 87: n2 result += y[87] * - (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * 0.0356964374955379; } else { // species 0: h result += y[0] * - (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.9920634920634921; // species 1: h2 result += y[1] * - (+1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - + (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * 0.4960317460317460; // species 2: o result += y[2] * - (+1.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + + (+2.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * 0.0625039064941559; // species 3: o2 result += y[3] * - (+2.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + + (+3.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * 0.0312519532470779; // species 5: h2o result += y[5] * - (+1.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + + (+2.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * 0.0555092978073827; // species 6: co result += y[6] * - (+2.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + + (+3.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * 0.0357015351660121; // species 7: hco result += y[7] * - (+2.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + + (+3.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + 2.47057300e-10 * T3 - 1.71385100e-14 * T4) * 0.0344613688055690; // species 8: co2 result += y[8] * - (+3.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + + (+4.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * 0.0227226249176305; // species 9: ch3 result += y[9] * - (+1.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + + (+2.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + 3.78516100e-10 * T3 - 2.45215900e-14 * T4) * 0.0665114732291320; // species 10: ch4 result += y[10] * - (+6.83479000e-01 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + + (+1.68347900e+00 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * 0.0623324814560868; // species 12: h2o2 result += y[12] * - (+3.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + + (+4.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * 0.0293996589639560; // species 13: ch2o result += y[13] * - (+1.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + + (+2.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + 4.73715300e-10 * T3 - 3.21251700e-14 * T4) * 0.0333044694598015; // species 14: ch3o result += y[14] * - (+2.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + (+3.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * 0.0322227234645872; // species 16: c2h4 result += y[16] * - (+2.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + + (+3.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + 7.84460100e-10 * T3 - 5.26684800e-14 * T4) * 0.0356455407428531; // species 17: c2h5 result += y[17] * - (+6.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - + (+7.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - 2.34787900e-10 * T3 + 3.88087700e-14 * T4) * 0.0344091941366733; // species 18: c2h2 result += y[18] * - (+3.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + + (+4.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + 3.28637900e-10 * T3 - 2.15671000e-14 * T4) * 0.0384054074813734; // species 19: c2h3 result += y[19] * - (+4.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - + (+5.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - 1.44126700e-10 * T3 + 2.37864400e-14 * T4) * 0.0369740442209569; // species 20: ch2co result += y[20] * - (+5.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + + (+6.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * 0.0237885672145967; // species 21: hcco result += y[21] * - (+5.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - + (+6.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * 0.0243730044602598; // species 22: ch3co result += y[22] * - (+4.61227900e+00 + 8.44988600e-03 * T - 2.85414700e-06 * T2 + + (+5.61227900e+00 + 8.44988600e-03 * T - 2.85414700e-06 * T2 + 4.23837600e-10 * T3 - 2.26840400e-14 * T4) * 0.0232315019165989; // species 23: ch2cho result += y[23] * - (+4.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + + (+5.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * 0.0232315019165989; // species 24: ch3cho result += y[24] * - (+4.86865000e+00 + 1.07942400e-02 * T - 3.64553000e-06 * T2 + + (+5.86865000e+00 + 1.07942400e-02 * T - 3.64553000e-06 * T2 + 5.41291200e-10 * T3 - 2.89684400e-14 * T4) * 0.0226999296302181; // species 28: nc3h7 result += y[28] * - (+6.97829100e+00 + 1.57611300e-02 * T - 5.17324300e-06 * T2 + + (+7.97829100e+00 + 1.57611300e-02 * T - 5.17324300e-06 * T2 + 7.44389200e-10 * T3 - 3.82497800e-14 * T4) * 0.0232077792476038; // species 48: c3h3 result += y[48] * - (+7.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - + (+8.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * 0.0256036049875823; // species 49: c3h2 result += y[49] * - (+6.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - + (+7.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - 6.45559900e-11 * T3 + 1.66388700e-14 * T4) * 0.0262818996557071; // species 50: ch2(s) result += y[50] * - (+2.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - + (+3.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - 1.10467300e-10 * T3 + 2.02135000e-14 * T4) * 0.0712910814857061; // species 87: n2 result += y[87] * - (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + + (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; } @@ -7950,13 +7578,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1357) { // species 4: oh result += y[4] * - (+2.43586219e+00 + 2.02235804e-04 * T - 1.13546412e-07 * T2 + + (+3.43586219e+00 + 2.02235804e-04 * T - 1.13546412e-07 * T2 + 2.42445149e-10 * T3 - 7.43651031e-14 * T4) * 0.0587993179279120; } else { // species 4: oh result += y[4] * - (+1.62599754e+00 + 1.31992406e-03 * T - 3.59724670e-07 * T2 + + (+2.62599754e+00 + 1.31992406e-03 * T - 3.59724670e-07 * T2 + 4.25630800e-11 * T3 - 1.82048016e-15 * T4) * 0.0587993179279120; } @@ -7965,103 +7593,103 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1390) { // species 11: ho2 result += y[11] * - (+2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + (+3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * 0.0302975216627280; // species 39: ch3o2h result += y[39] * - (+2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + (+3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * 0.0208155533814866; // species 59: c7h15-1 result += y[59] * - (-1.49957041e+00 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + + (-4.99570406e-01 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + 1.56549308e-08 * T3 - 1.96616227e-12 * T4) * 0.0100809500287307; // species 63: c7h14-2 result += y[63] * - (-2.16533279e+00 + 7.90439806e-02 * T - 4.96101666e-05 * T2 + + (-1.16533279e+00 + 7.90439806e-02 * T - 4.96101666e-05 * T2 + 1.58569009e-08 * T3 - 2.05346433e-12 * T4) * 0.0101844402122437; // species 66: c7h15o2-2 result += y[66] * - (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + (+3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * 0.0076222417012843; // species 67: c7h15o2-3 result += y[67] * - (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + (+3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * 0.0076222417012843; // species 68: c7h15o2-4 result += y[68] * - (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + (+3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * 0.0076222417012843; // species 78: c7h14ooh2-4o2 result += y[78] * - (+4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + (+1.40912479e+00 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + 3.63662749e-08 * T3 - 6.28350689e-12 * T4) * 0.0061277138112542; // species 79: c7h14ooh3-5o2 result += y[79] * - (+4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + (+1.40912479e+00 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + 3.63662749e-08 * T3 - 6.28350689e-12 * T4) * 0.0061277138112542; // species 80: c7h14ooh4-2o2 result += y[80] * - (+4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + (+1.40912479e+00 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + 3.63662749e-08 * T3 - 6.28350689e-12 * T4) * 0.0061277138112542; } else { // species 11: ho2 result += y[11] * - (+3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + (+4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * 0.0302975216627280; // species 39: ch3o2h result += y[39] * - (+7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + (+8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * 0.0208155533814866; // species 59: c7h15-1 result += y[59] * - (+2.07940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + + (+2.17940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + 1.72067148e-09 * T3 - 9.96366999e-14 * T4) * 0.0100809500287307; // species 63: c7h14-2 result += y[63] * - (+1.96192047e+01 + 3.14852991e-02 * T - 1.07162057e-05 * T2 + + (+2.06192047e+01 + 3.14852991e-02 * T - 1.07162057e-05 * T2 + 1.65827662e-09 * T3 - 9.59911785e-14 * T4) * 0.0101844402122437; // species 66: c7h15o2-2 result += y[66] * - (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + (+2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * 0.0076222417012843; // species 67: c7h15o2-3 result += y[67] * - (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + (+2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * 0.0076222417012843; // species 68: c7h15o2-4 result += y[68] * - (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + (+2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * 0.0076222417012843; // species 78: c7h14ooh2-4o2 result += y[78] * - (+3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + (+3.28358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + 1.81958638e-09 * T3 - 1.06434419e-13 * T4) * 0.0061277138112542; // species 79: c7h14ooh3-5o2 result += y[79] * - (+3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + (+3.28358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + 1.81958638e-09 * T3 - 1.06434419e-13 * T4) * 0.0061277138112542; // species 80: c7h14ooh4-2o2 result += y[80] * - (+3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + (+3.28358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + 1.81958638e-09 * T3 - 1.06434419e-13 * T4) * 0.0061277138112542; } @@ -8070,13 +7698,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1384) { // species 15: c2h6 result += y[15] * - (-1.02528543e+00 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + + (-2.52854344e-02 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + 2.08340901e-09 * T3 - 5.29868616e-14 * T4) * 0.0332557366145660; } else { // species 15: c2h6 result += y[15] * - (+5.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + + (+6.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + 6.87391726e-10 * T3 - 3.98901732e-14 * T4) * 0.0332557366145660; } @@ -8085,13 +7713,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1400) { // species 25: c3h4-a result += y[25] * - (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + (+2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * 0.0249594409085237; } else { // species 25: c3h4-a result += y[25] * - (+8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + (+9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * 0.0249594409085237; } @@ -8100,43 +7728,43 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1388) { // species 26: c3h6 result += y[26] * - (-6.05384556e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + (+3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * 0.0237636938285687; // species 65: c7h15o2-1 result += y[65] * - (+2.08885520e-01 + 8.84061706e-02 * T - 5.79861260e-05 * T2 + + (+1.20888552e+00 + 8.84061706e-02 * T - 5.79861260e-05 * T2 + 2.03574689e-08 * T3 - 3.06460336e-12 * T4) * 0.0076222417012843; // species 77: c7h14ooh1-3o2 result += y[77] * - (+8.97180040e-01 + 1.06229796e-01 * T - 8.02770218e-05 * T2 + + (+1.89718004e+00 + 1.06229796e-01 * T - 8.02770218e-05 * T2 + 3.23649093e-08 * T3 - 5.45850472e-12 * T4) * 0.0061277138112542; // species 83: nc7ket13 result += y[83] * - (+1.21629328e+00 + 9.47373762e-02 * T - 6.90473651e-05 * T2 + + (+2.21629328e+00 + 9.47373762e-02 * T - 6.90473651e-05 * T2 + 2.67820400e-08 * T3 - 4.36392181e-12 * T4) * 0.0068406003310851; } else { // species 26: c3h6 result += y[26] * - (+7.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + (+8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * 0.0237636938285687; // species 65: c7h15o2-1 result += y[65] * - (+2.42656556e+01 + 3.50803587e-02 * T - 1.21178801e-05 * T2 + + (+2.52656556e+01 + 3.50803587e-02 * T - 1.21178801e-05 * T2 + 1.89360806e-09 * T3 - 1.10354125e-13 * T4) * 0.0076222417012843; // species 77: c7h14ooh1-3o2 result += y[77] * - (+3.10144349e+01 + 3.40055996e-02 * T - 1.18415856e-05 * T2 + + (+3.20144349e+01 + 3.40055996e-02 * T - 1.18415856e-05 * T2 + 1.86060347e-09 * T3 - 1.08851012e-13 * T4) * 0.0061277138112542; // species 83: nc7ket13 result += y[83] * - (+2.80744507e+01 + 3.17177458e-02 * T - 1.10262646e-05 * T2 + + (+2.90744507e+01 + 3.17177458e-02 * T - 1.10262646e-05 * T2 + 1.73053608e-09 * T3 - 1.01161699e-13 * T4) * 0.0068406003310851; } @@ -8145,13 +7773,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1398) { // species 27: c4h6 result += y[27] * - (-2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + + (-1.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + 1.91549552e-08 * T3 - 3.57158507e-12 * T4) * 0.0184870221104784; } else { // species 27: c4h6 result += y[27] * - (+1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + (+1.11633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + 7.29693836e-10 * T3 - 4.23486203e-14 * T4) * 0.0184870221104784; } @@ -8160,53 +7788,53 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1392) { // species 29: c4h7 result += y[29] * - (-1.35050835e+00 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + + (-3.50508352e-01 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + 1.05403914e-08 * T3 - 1.60059854e-12 * T4) * 0.0181488203266788; // species 30: c4h8-1 result += y[30] * - (-1.83137209e+00 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + + (-8.31372089e-01 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * 0.0178227703714265; // species 35: c5h9 result += y[35] * - (-2.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + + (-1.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + 1.26883901e-08 * T3 - 1.78538835e-12 * T4) * 0.0144661275623128; // species 36: c5h10-1 result += y[36] * - (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * 0.0142582162971412; // species 64: c7h14-3 result += y[64] * - (-3.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + + (-2.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + 1.87705822e-08 * T3 - 2.67571220e-12 * T4) * 0.0101844402122437; } else { // species 29: c4h7 result += y[29] * - (+1.02103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + + (+1.12103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + 8.45941053e-10 * T3 - 4.89772739e-14 * T4) * 0.0181488203266788; // species 30: c4h8-1 result += y[30] * - (+1.03508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + + (+1.13508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + 9.54652959e-10 * T3 - 5.53089641e-14 * T4) * 0.0178227703714265; // species 35: c5h9 result += y[35] * - (+1.31860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + + (+1.41860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + 1.09607133e-09 * T3 - 6.35322208e-14 * T4) * 0.0144661275623128; // species 36: c5h10-1 result += y[36] * - (+1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + (+1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * 0.0142582162971412; // species 64: c7h14-3 result += y[64] * - (+1.96822750e+01 + 3.15388629e-02 * T - 1.07571215e-05 * T2 + + (+2.06822750e+01 + 3.15388629e-02 * T - 1.07571215e-05 * T2 + 1.66690260e-09 * T3 - 9.65810393e-14 * T4) * 0.0101844402122437; } @@ -8215,33 +7843,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1395) { // species 31: pc4h9 result += y[31] * - (-1.43777972e+00 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + + (-4.37779725e-01 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + 1.09786472e-08 * T3 - 1.62010664e-12 * T4) * 0.0175082288675678; // species 43: c4h7o result += y[43] * - (-2.60619192e+00 + 5.58562682e-02 * T - 4.35595767e-05 * T2 + + (-1.60619192e+00 + 5.58562682e-02 * T - 4.35595767e-05 * T2 + 1.70589279e-08 * T3 - 2.65635180e-12 * T4) * 0.0140648954275025; // species 81: c7h14o1-3 result += y[81] * - (-6.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + + (-5.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + 2.79344270e-08 * T3 - 4.42245696e-12 * T4) * 0.0087574876519424; } else { // species 31: pc4h9 result += y[31] * - (+1.11510082e+01 + 1.94310717e-02 * T - 6.61577950e-06 * T2 + + (+1.21510082e+01 + 1.94310717e-02 * T - 6.61577950e-06 * T2 + 1.02375136e-09 * T3 - 5.92529707e-14 * T4) * 0.0175082288675678; // species 43: c4h7o result += y[43] * - (+1.43137780e+01 + 1.43427017e-02 * T - 4.81625517e-06 * T2 + + (+1.53137780e+01 + 1.43427017e-02 * T - 4.81625517e-06 * T2 + 7.39574839e-10 * T3 - 4.26140814e-14 * T4) * 0.0140648954275025; // species 81: c7h14o1-3 result += y[81] * - (+2.16918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + + (+2.26918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + 1.78455535e-09 * T3 - 1.03841112e-13 * T4) * 0.0087574876519424; } @@ -8250,23 +7878,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1391) { // species 32: ch3coch2 result += y[32] * - (+8.03391870e-01 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + + (+1.80339187e+00 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + 6.38199034e-09 * T3 - 8.66103180e-13 * T4) * 0.0175217269414073; // species 58: nc7h16 result += y[58] * - (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + (-1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * 0.0099795419390250; } else { // species 32: ch3coch2 result += y[32] * - (+9.23039750e+00 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + + (+1.02303975e+01 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + 6.25205246e-10 * T3 - 3.63784362e-14 * T4) * 0.0175217269414073; // species 58: nc7h16 result += y[58] * - (+2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + (+2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * 0.0099795419390250; } @@ -8275,23 +7903,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1378) { // species 33: c2h5cho result += y[33] * - (+1.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + + (+2.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + 3.49503947e-09 * T3 - 2.38896627e-13 * T4) * 0.0172176308539945; // species 52: nc3h7cho result += y[52] * - (+8.74159590e-01 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + + (+1.87415959e+00 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + 6.26913673e-09 * T3 - 6.09443908e-13 * T4) * 0.0138682790852483; } else { // species 33: c2h5cho result += y[33] * - (+9.24276950e+00 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + + (+1.02427695e+01 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + 7.38105706e-10 * T3 - 4.27759503e-14 * T4) * 0.0172176308539945; // species 52: nc3h7cho result += y[52] * - (+1.25988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + + (+1.35988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + 9.55980208e-10 * T3 - 5.53442958e-14 * T4) * 0.0138682790852483; } @@ -8300,13 +7928,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1373) { // species 34: c2h5co result += y[34] * - (+1.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + + (+2.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + 2.34701048e-09 * T3 - 5.26843338e-14 * T4) * 0.0175217269414073; } else { // species 34: c2h5co result += y[34] * - (+8.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + + (+9.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + 6.20850617e-10 * T3 - 3.59835225e-14 * T4) * 0.0175217269414073; } @@ -8315,93 +7943,93 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1389) { // species 37: c2h5o result += y[37] * - (-5.05579292e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + + (+4.94420708e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * 0.0221921395441735; // species 55: nc3h7coch2 result += y[55] * - (-4.17007290e-02 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + + (+9.58299271e-01 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + 1.52671514e-08 * T3 - 2.49221047e-12 * T4) * 0.0117472922491366; // species 70: c7h14ooh2-3 result += y[70] * - (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * 0.0076222417012843; // species 71: c7h14ooh2-4 result += y[71] * - (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * 0.0076222417012843; // species 72: c7h14ooh3-2 result += y[72] * - (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * 0.0076222417012843; // species 73: c7h14ooh3-4 result += y[73] * - (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * 0.0076222417012843; // species 74: c7h14ooh3-5 result += y[74] * - (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * 0.0076222417012843; // species 75: c7h14ooh4-2 result += y[75] * - (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * 0.0076222417012843; // species 76: c7h14ooh4-3 result += y[76] * - (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * 0.0076222417012843; } else { // species 37: c2h5o result += y[37] * - (+6.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + + (+7.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + 5.94414105e-10 * T3 - 3.43894538e-14 * T4) * 0.0221921395441735; // species 55: nc3h7coch2 result += y[55] * - (+1.51502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + + (+1.61502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + 1.14656816e-09 * T3 - 6.66712722e-14 * T4) * 0.0117472922491366; // species 70: c7h14ooh2-3 result += y[70] * - (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * 0.0076222417012843; // species 71: c7h14ooh2-4 result += y[71] * - (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * 0.0076222417012843; // species 72: c7h14ooh3-2 result += y[72] * - (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * 0.0076222417012843; // species 73: c7h14ooh3-4 result += y[73] * - (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * 0.0076222417012843; // species 74: c7h14ooh3-5 result += y[74] * - (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * 0.0076222417012843; // species 75: c7h14ooh4-2 result += y[75] * - (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * 0.0076222417012843; // species 76: c7h14ooh4-3 result += y[76] * - (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * 0.0076222417012843; } @@ -8410,23 +8038,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1385) { // species 38: ch3o2 result += y[38] * - (+3.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + + (+4.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + 2.09409267e-10 * T3 + 4.18339103e-14 * T4) * 0.0212616673399528; // species 46: pc4h9o2 result += y[46] * - (+9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + + (+1.94363650e+00 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + 1.13064860e-08 * T3 - 1.70118606e-12 * T4) * 0.0112215813452432; } else { // species 38: ch3o2 result += y[38] * - (+4.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + + (+5.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + 4.13891337e-10 * T3 - 2.39007330e-14 * T4) * 0.0212616673399528; // species 46: pc4h9o2 result += y[46] * - (+1.47845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + + (+1.57845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + 1.16558071e-09 * T3 - 6.79885609e-14 * T4) * 0.0112215813452432; } @@ -8435,13 +8063,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1402) { // species 40: c2h3co result += y[40] * - (+3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + (+1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * 0.0181633246149375; } else { // species 40: c2h3co result += y[40] * - (+8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + (+9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * 0.0181633246149375; } @@ -8450,13 +8078,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1393) { // species 41: c2h3cho result += y[41] * - (-7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + (+2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * 0.0178367579908676; } else { // species 41: c2h3cho result += y[41] * - (+9.41849590e+00 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + + (+1.04184959e+01 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + 5.16279203e-10 * T3 - 3.01587291e-14 * T4) * 0.0178367579908676; } @@ -8465,23 +8093,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1380) { // species 42: c3h5o result += y[42] * - (+1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + (+1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * 0.0175217269414073; // species 53: nc3h7co result += y[53] * - (+1.67256826e+00 + 3.71198825e-02 * T - 2.06862859e-05 * T2 + + (+2.67256826e+00 + 3.71198825e-02 * T - 2.06862859e-05 * T2 + 5.48873888e-09 * T3 - 5.35864183e-13 * T4) * 0.0140648954275025; } else { // species 42: c3h5o result += y[42] * - (+9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + (+1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * 0.0175217269414073; // species 53: nc3h7co result += y[53] * - (+1.20026331e+01 + 1.63104877e-02 * T - 5.57642899e-06 * T2 + + (+1.30026331e+01 + 1.63104877e-02 * T - 5.57642899e-06 * T2 + 8.65670629e-10 * T3 - 5.02255667e-14 * T4) * 0.0140648954275025; } @@ -8490,33 +8118,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1387) { // species 44: c4h8ooh1-3o2 result += y[44] * - (+1.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + + (+2.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + 2.42627751e-08 * T3 - 4.29715459e-12 * T4) * 0.0082568201334302; // species 84: nc7ket24 result += y[84] * - (+5.29366920e-01 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + + (+1.52936692e+00 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + 2.69540382e-08 * T3 - 4.38728126e-12 * T4) * 0.0068406003310851; // species 85: nc7ket35 result += y[85] * - (+5.29366920e-01 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + + (+1.52936692e+00 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + 2.69540382e-08 * T3 - 4.38728126e-12 * T4) * 0.0068406003310851; } else { // species 44: c4h8ooh1-3o2 result += y[44] * - (+2.13244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + + (+2.23244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + 1.13361536e-09 * T3 - 6.64744383e-14 * T4) * 0.0082568201334302; // species 84: nc7ket24 result += y[84] * - (+2.78330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + + (+2.88330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + 1.75226159e-09 * T3 - 1.02520451e-13 * T4) * 0.0068406003310851; // species 85: nc7ket35 result += y[85] * - (+2.78330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + + (+2.88330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + 1.75226159e-09 * T3 - 1.02520451e-13 * T4) * 0.0068406003310851; } @@ -8525,13 +8153,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1377) { // species 45: c4h8ooh1-3 result += y[45] * - (+9.41062760e-01 + 5.18789351e-02 * T - 3.10411683e-05 * T2 + + (+1.94106276e+00 + 5.18789351e-02 * T - 3.10411683e-05 * T2 + 8.63568881e-09 * T3 - 8.42841994e-13 * T4) * 0.0112215813452432; } else { // species 45: c4h8ooh1-3 result += y[45] * - (+1.66442170e+01 + 1.91706536e-02 * T - 6.57168641e-06 * T2 + + (+1.76442170e+01 + 1.91706536e-02 * T - 6.57168641e-06 * T2 + 1.02246571e-09 * T3 - 5.94304735e-14 * T4) * 0.0112215813452432; } @@ -8540,13 +8168,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1397) { // species 47: c3h5-a result += y[47] * - (-1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + (-5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * 0.0243468945535997; } else { // species 47: c3h5-a result += y[47] * - (+7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + (+8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * 0.0243468945535997; } @@ -8555,23 +8183,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1386) { // species 51: nc4ket13 result += y[51] * - (+1.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + + (+2.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + 1.83200130e-08 * T3 - 3.11765369e-12 * T4) * 0.0096056865664473; // species 86: nc7ket42 result += y[86] * - (+1.32269738e+00 + 9.45160149e-02 * T - 6.99057179e-05 * T2 + + (+2.32269738e+00 + 9.45160149e-02 * T - 6.99057179e-05 * T2 + 2.79772916e-08 * T3 - 4.74244431e-12 * T4) * 0.0068406003310851; } else { // species 51: nc4ket13 result += y[51] * - (+1.86430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + + (+1.96430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + 9.97860399e-10 * T3 - 5.85076458e-14 * T4) * 0.0096056865664473; // species 86: nc7ket42 result += y[86] * - (+2.76572867e+01 + 3.21567908e-02 * T - 1.11961570e-05 * T2 + + (+2.86572867e+01 + 3.21567908e-02 * T - 1.11961570e-05 * T2 + 1.75895000e-09 * T3 - 1.02891960e-13 * T4) * 0.0068406003310851; } @@ -8580,23 +8208,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1383) { // species 54: c2h5coch2 result += y[54] * - (+5.40138560e-01 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + + (+1.54013856e+00 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + 1.05495313e-08 * T3 - 1.58598769e-12 * T4) * 0.0140648954275025; // species 69: c7h14ooh1-3 result += y[69] * - (+1.11462060e-01 + 8.91595392e-02 * T - 5.67352382e-05 * T2 + + (+1.11146206e+00 + 8.91595392e-02 * T - 5.67352382e-05 * T2 + 1.78890094e-08 * T3 - 2.22260206e-12 * T4) * 0.0076222417012843; } else { // species 54: c2h5coch2 result += y[54] * - (+1.32098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + + (+1.42098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + 8.65870540e-10 * T3 - 5.06913329e-14 * T4) * 0.0140648954275025; // species 69: c7h14ooh1-3 result += y[69] * - (+2.62290222e+01 + 3.24921901e-02 * T - 1.11259758e-05 * T2 + + (+2.72290222e+01 + 3.24921901e-02 * T - 1.11259758e-05 * T2 + 1.72928878e-09 * T3 - 1.00428326e-13 * T4) * 0.0076222417012843; } @@ -8605,13 +8233,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1381) { // species 56: nc4h9cho result += y[56] * - (+5.96634720e-01 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + + (+1.59663472e+00 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + 9.35773559e-09 * T3 - 1.06688932e-12 * T4) * 0.0116098172614763; } else { // species 56: nc4h9cho result += y[56] * - (+1.57965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + + (+1.67965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + 1.18769369e-09 * T3 - 6.87545554e-14 * T4) * 0.0116098172614763; } @@ -8620,43 +8248,43 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1382) { // species 57: nc4h9co result += y[57] * - (+1.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + + (+2.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + 8.42863812e-09 * T3 - 9.68287172e-13 * T4) * 0.0117472922491366; // species 60: c7h15-2 result += y[60] * - (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + (-3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * 0.0100809500287307; // species 61: c7h15-3 result += y[61] * - (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + (-3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * 0.0100809500287307; // species 62: c7h15-4 result += y[62] * - (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + (-3.79155767e-02 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * 0.0100809500287307; } else { // species 57: nc4h9co result += y[57] * - (+1.51782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + + (+1.61782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + 1.10559975e-09 * T3 - 6.41697187e-14 * T4) * 0.0117472922491366; // species 60: c7h15-2 result += y[60] * - (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + (+2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * 0.0100809500287307; // species 61: c7h15-3 result += y[61] * - (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + (+2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * 0.0100809500287307; // species 62: c7h15-4 result += y[62] * - (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + (+2.16368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * 0.0100809500287307; } @@ -8665,1253 +8293,1074 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1399) { // species 82: c7h14o2-4 result += y[82] * - (-6.39477206e+00 + 1.01846577e-01 * T - 7.60046236e-05 * T2 + + (-5.39477206e+00 + 1.01846577e-01 * T - 7.60046236e-05 * T2 + 2.96538020e-08 * T3 - 4.74854370e-12 * T4) * 0.0087574876519424; } else { // species 82: c7h14o2-4 result += y[82] * - (+2.22692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + + (+2.32692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + 1.73573658e-09 * T3 - 1.00813215e-13 * T4) * 0.0087574876519424; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[88]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[88]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 88; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: h - result += - y[0] * - (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * - 0.9920634920634921; + result += y[0] * + (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.9920634920634921; // species 1: h2 - result += - y[1] * - (+3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * - 0.4960317460317460; + result += y[1] * + (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - + 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * + 0.4960317460317460; // species 2: o - result += - y[2] * - (+2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+1.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - + 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * + 0.0625039064941559; // species 3: o2 - result += - y[3] * - (+3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + - 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * - 0.0312519532470779; + result += y[3] * + (+2.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + + 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * + 0.0312519532470779; // species 5: h2o - result += - y[5] * - (+3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + - 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+2.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + + 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * + 0.0555092978073827; // species 6: co - result += - y[6] * - (+3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + - 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * - 0.0357015351660121; + result += y[6] * + (+2.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + + 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * + 0.0357015351660121; // species 7: hco - result += - y[7] * - (+2.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + - 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + 4.15992200e+03 * invT) * - 0.0344613688055690; + result += y[7] * + (+1.89833000e+00 + 6.19914700e-03 * T - 9.62308400e-06 * T2 + + 1.08982500e-08 * T3 - 4.57488500e-12 * T4) * + 0.0344613688055690; // species 8: co2 - result += - y[8] * - (+2.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + - 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * - 0.0227226249176305; + result += y[8] * + (+1.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + + 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * + 0.0227226249176305; // species 9: ch3 - result += - y[9] * - (+2.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + - 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + 1.64237800e+04 * invT) * - 0.0665114732291320; + result += y[9] * + (+1.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + + 1.62182900e-08 * T3 - 5.86495300e-12 * T4) * + 0.0665114732291320; // species 10: ch4 - result += - y[10] * - (+7.78741500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + - 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * - 0.0623324814560868; + result += y[10] * + (-2.21258500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + + 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * + 0.0623324814560868; // species 12: h2o2 - result += - y[12] * - (+3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * - 0.0293996589639560; + result += y[12] * + (+2.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - + 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * + 0.0293996589639560; // species 13: ch2o - result += - y[13] * - (+1.65273100e+00 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + - 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - 1.48654000e+04 * invT) * - 0.0333044694598015; + result += y[13] * + (+6.52731000e-01 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + + 2.05003100e-08 * T3 - 8.41323700e-12 * T4) * + 0.0333044694598015; // species 14: ch3o - result += - y[14] * - (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - - 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + 9.78601100e+02 * invT) * - 0.0322227234645872; + result += y[14] * + (+1.10620400e+00 + 7.21659500e-03 * T + 5.33847200e-06 * T2 - + 7.37763600e-09 * T3 + 2.07561100e-12 * T4) * + 0.0322227234645872; // species 16: c2h4 - result += - y[16] * - (-8.61488000e-01 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + - 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + 5.57304600e+03 * invT) * - 0.0356455407428531; + result += y[16] * + (-1.86148800e+00 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + + 2.78515200e-08 * T3 - 9.73787900e-12 * T4) * + 0.0356455407428531; // species 17: c2h5 - result += - y[17] * - (+2.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + - 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + 1.28704000e+04 * invT) * - 0.0344091941366733; + result += y[17] * + (+1.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + + 9.33870300e-10 * T3 - 3.92777300e-12 * T4) * + 0.0344091941366733; // species 18: c2h2 - result += - y[18] * - (+2.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + - 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + 2.61244400e+04 * invT) * - 0.0384054074813734; + result += y[18] * + (+1.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + + 9.07899200e-09 * T3 - 1.91274600e-12 * T4) * + 0.0384054074813734; // species 19: c2h3 - result += - y[19] * - (+2.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - - 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + 3.33522500e+04 * invT) * - 0.0369740442209569; + result += y[19] * + (+1.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - + 1.32164200e-09 * T3 - 1.18478400e-12 * T4) * + 0.0369740442209569; // species 20: ch2co - result += - y[20] * - (+2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * - 0.0237885672145967; + result += y[20] * + (+1.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - + 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * + 0.0237885672145967; // species 21: hcco - result += - y[21] * - (+5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * - 0.0243730044602598; + result += y[21] * + (+4.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - + 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * + 0.0243730044602598; // species 22: ch3co - result += - y[22] * - (+3.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - - 2.25236550e-09 * T3 + 6.38743600e-13 * T4 - 4.10850800e+03 * invT) * - 0.0232315019165989; + result += y[22] * + (+2.12527800e+00 + 9.77822000e-03 * T + 4.52144800e-06 * T2 - + 9.00946200e-09 * T3 + 3.19371800e-12 * T4) * + 0.0232315019165989; // species 23: ch2cho - result += - y[23] * - (+3.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - - 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147700e+03 * invT) * - 0.0232315019165989; + result += y[23] * + (+2.40906200e+00 + 1.07385700e-02 * T + 1.89149200e-06 * T2 - + 7.15858300e-09 * T3 + 2.86738500e-12 * T4) * + 0.0232315019165989; // species 24: ch3cho - result += - y[24] * - (+2.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - - 2.82035000e-09 * T3 + 8.52713200e-13 * T4 - 2.12458900e+04 * invT) * - 0.0226999296302181; + result += y[24] * + (+1.50569500e+00 + 1.33699100e-02 * T + 4.67195300e-06 * T2 - + 1.12814000e-08 * T3 + 4.26356600e-12 * T4) * + 0.0226999296302181; // species 28: nc3h7 - result += - y[28] * - (+1.92253700e+00 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - - 4.45816500e-09 * T3 + 1.71659920e-12 * T4 + 9.71328100e+03 * invT) * - 0.0232077792476038; + result += y[28] * + (+9.22537000e-01 + 2.47892700e-02 * T + 1.81024900e-06 * T2 - + 1.78326600e-08 * T3 + 8.58299600e-12 * T4) * + 0.0232077792476038; // species 48: c3h3 - result += - y[48] * - (+4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * - 0.0256036049875823; + result += y[48] * + (+3.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - + 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * + 0.0256036049875823; // species 49: c3h2 - result += - y[49] * - (+3.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + - 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + 6.35042100e+04 * invT) * - 0.0262818996557071; + result += y[49] * + (+2.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + + 4.26801900e-08 * T3 - 1.48215200e-11 * T4) * + 0.0262818996557071; // species 50: ch2(s) - result += - y[50] * - (+3.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + - 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + 4.98936800e+04 * invT) * - 0.0712910814857061; + result += y[50] * + (+2.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + + 2.49255100e-09 * T3 - 1.98126600e-12 * T4) * + 0.0712910814857061; // species 87: n2 - result += - y[87] * - (+3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * - 0.0356964374955379; + result += y[87] * + (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * + 0.0356964374955379; } else { // species 0: h - result += - y[0] * - (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * - 0.9920634920634921; + result += y[0] * + (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.9920634920634921; // species 1: h2 - result += - y[1] * - (+2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * - 0.4960317460317460; + result += y[1] * + (+1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - + 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * + 0.4960317460317460; // species 2: o - result += - y[2] * - (+2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + - 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+1.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + + 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * + 0.0625039064941559; // species 3: o2 - result += - y[3] * - (+3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + - 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * - 0.0312519532470779; + result += y[3] * + (+2.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + + 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * + 0.0312519532470779; // species 5: h2o - result += - y[5] * - (+2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + - 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+1.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + + 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * + 0.0555092978073827; // species 6: co - result += - y[6] * - (+3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + - 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * - 0.0357015351660121; + result += y[6] * + (+2.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + + 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * + 0.0357015351660121; // species 7: hco - result += - y[7] * - (+3.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + - 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + 3.91632400e+03 * invT) * - 0.0344613688055690; + result += y[7] * + (+2.55727100e+00 + 3.34557300e-03 * T - 1.33500600e-06 * T2 + + 2.47057300e-10 * T3 - 1.71385100e-14 * T4) * + 0.0344613688055690; // species 8: co2 - result += - y[8] * - (+4.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + - 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * - 0.0227226249176305; + result += y[8] * + (+3.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + + 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * + 0.0227226249176305; // species 9: ch3 - result += - y[9] * - (+2.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + - 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + 1.64378100e+04 * invT) * - 0.0665114732291320; + result += y[9] * + (+1.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + + 3.78516100e-10 * T3 - 2.45215900e-14 * T4) * + 0.0665114732291320; // species 10: ch4 - result += - y[10] * - (+1.68347900e+00 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + - 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * - 0.0623324814560868; + result += y[10] * + (+6.83479000e-01 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + + 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * + 0.0623324814560868; // species 12: h2o2 - result += - y[12] * - (+4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + - 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * - 0.0293996589639560; + result += y[12] * + (+3.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + + 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * + 0.0293996589639560; // species 13: ch2o - result += - y[13] * - (+2.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + - 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - 1.53203700e+04 * invT) * - 0.0333044694598015; + result += y[13] * + (+1.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + + 4.73715300e-10 * T3 - 3.21251700e-14 * T4) * + 0.0333044694598015; // species 14: ch3o - result += - y[14] * - (+3.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + - 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832500e+02 * invT) * - 0.0322227234645872; + result += y[14] * + (+2.77080000e+00 + 7.87149700e-03 * T - 2.65638400e-06 * T2 + + 3.94443100e-10 * T3 - 2.11261600e-14 * T4) * + 0.0322227234645872; // species 16: c2h4 - result += - y[16] * - (+3.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + - 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + 4.42828900e+03 * invT) * - 0.0356455407428531; + result += y[16] * + (+2.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + + 7.84460100e-10 * T3 - 5.26684800e-14 * T4) * + 0.0356455407428531; // species 17: c2h5 - result += - y[17] * - (+7.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - - 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + 1.06745500e+04 * invT) * - 0.0344091941366733; + result += y[17] * + (+6.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - + 2.34787900e-10 * T3 + 3.88087700e-14 * T4) * + 0.0344091941366733; // species 18: c2h2 - result += - y[18] * - (+4.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + - 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + 2.56676600e+04 * invT) * - 0.0384054074813734; + result += y[18] * + (+3.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + + 3.28637900e-10 * T3 - 2.15671000e-14 * T4) * + 0.0384054074813734; // species 19: c2h3 - result += - y[19] * - (+5.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - - 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + 3.18543500e+04 * invT) * - 0.0369740442209569; + result += y[19] * + (+4.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - + 1.44126700e-10 * T3 + 2.37864400e-14 * T4) * + 0.0369740442209569; // species 20: ch2co - result += - y[20] * - (+6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + - 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * - 0.0237885672145967; + result += y[20] * + (+5.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + + 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * + 0.0237885672145967; // species 21: hcco - result += - y[21] * - (+6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * - 0.0243730044602598; + result += y[21] * + (+5.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - + 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * + 0.0243730044602598; // species 22: ch3co - result += - y[22] * - (+5.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + - 1.05959400e-10 * T3 - 4.53680800e-15 * T4 - 5.18786300e+03 * invT) * - 0.0232315019165989; + result += y[22] * + (+4.61227900e+00 + 8.44988600e-03 * T - 2.85414700e-06 * T2 + + 4.23837600e-10 * T3 - 2.26840400e-14 * T4) * + 0.0232315019165989; // species 23: ch2cho - result += - y[23] * - (+5.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + - 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * - 0.0232315019165989; + result += y[23] * + (+4.97567000e+00 + 8.13059100e-03 * T - 2.74362400e-06 * T2 + + 4.07030400e-10 * T3 - 2.17601700e-14 * T4) * + 0.0232315019165989; // species 24: ch3cho - result += - y[24] * - (+5.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + - 1.35322800e-10 * T3 - 5.79368800e-15 * T4 - 2.26456900e+04 * invT) * - 0.0226999296302181; + result += y[24] * + (+4.86865000e+00 + 1.07942400e-02 * T - 3.64553000e-06 * T2 + + 5.41291200e-10 * T3 - 2.89684400e-14 * T4) * + 0.0226999296302181; // species 28: nc3h7 - result += - y[28] * - (+7.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + - 1.86097300e-10 * T3 - 7.64995600e-15 * T4 + 7.57940200e+03 * invT) * - 0.0232077792476038; + result += y[28] * + (+6.97829100e+00 + 1.57611300e-02 * T - 5.17324300e-06 * T2 + + 7.44389200e-10 * T3 - 3.82497800e-14 * T4) * + 0.0232077792476038; // species 48: c3h3 - result += - y[48] * - (+8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * - 0.0256036049875823; + result += y[48] * + (+7.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - + 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * + 0.0256036049875823; // species 49: c3h2 - result += - y[49] * - (+7.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - - 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + 6.25972200e+04 * invT) * - 0.0262818996557071; + result += y[49] * + (+6.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - + 6.45559900e-11 * T3 + 1.66388700e-14 * T4) * + 0.0262818996557071; // species 50: ch2(s) - result += - y[50] * - (+3.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - - 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + 4.98497500e+04 * invT) * - 0.0712910814857061; + result += y[50] * + (+2.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - + 1.10467300e-10 * T3 + 2.02135000e-14 * T4) * + 0.0712910814857061; // species 87: n2 - result += - y[87] * - (+2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + - 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[87] * + (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; } // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: oh - result += - y[4] * - (+3.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + - 6.06112872e-11 * T3 - 1.48730206e-14 * T4 + 3.74321252e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+2.43586219e+00 + 2.02235804e-04 * T - 1.13546412e-07 * T2 + + 2.42445149e-10 * T3 - 7.43651031e-14 * T4) * + 0.0587993179279120; } else { // species 4: oh - result += - y[4] * - (+2.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + - 1.06407700e-11 * T3 - 3.64096032e-16 * T4 + 4.12085374e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+1.62599754e+00 + 1.31992406e-03 * T - 3.59724670e-07 * T2 + + 4.25630800e-11 * T3 - 1.82048016e-15 * T4) * + 0.0587993179279120; } // species with midpoint at T=1390 kelvin if (T < 1390) { // species 11: ho2 - result += - y[11] * - (+3.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + 8.09181013e+02 * invT) * - 0.0302975216627280; + result += y[11] * + (+2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * + 0.0302975216627280; // species 39: ch3o2h - result += - y[39] * - (+3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + - 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - 1.77197926e+04 * invT) * - 0.0208155533814866; + result += y[39] * + (+2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * + 0.0208155533814866; // species 59: c7h15-1 - result += - y[59] * - (-4.99570406e-01 + 4.04413234e-02 * T - 1.66844251e-05 * T2 + - 3.91373270e-09 * T3 - 3.93232454e-13 * T4 - 1.04590223e+03 * invT) * - 0.0100809500287307; + result += y[59] * + (-1.49957041e+00 + 8.08826467e-02 * T - 5.00532754e-05 * T2 + + 1.56549308e-08 * T3 - 1.96616227e-12 * T4) * + 0.0100809500287307; // species 63: c7h14-2 - result += - y[63] * - (-1.16533279e+00 + 3.95219903e-02 * T - 1.65367222e-05 * T2 + - 3.96422523e-09 * T3 - 4.10692866e-13 * T4 - 1.17362359e+04 * invT) * - 0.0101844402122437; + result += y[63] * + (-2.16533279e+00 + 7.90439806e-02 * T - 4.96101666e-05 * T2 + + 1.58569009e-08 * T3 - 2.05346433e-12 * T4) * + 0.0101844402122437; // species 66: c7h15o2-2 - result += - y[66] * - (+3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * - 0.0076222417012843; + result += y[66] * + (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * + 0.0076222417012843; // species 67: c7h15o2-3 - result += - y[67] * - (+3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * - 0.0076222417012843; + result += y[67] * + (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * + 0.0076222417012843; // species 68: c7h15o2-4 - result += - y[68] * - (+3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * - 0.0076222417012843; + result += y[68] * + (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * + 0.0076222417012843; // species 78: c7h14ooh2-4o2 - result += - y[78] * - (+1.40912479e+00 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + - 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - 3.46304788e+04 * invT) * - 0.0061277138112542; + result += y[78] * + (+4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + 3.63662749e-08 * T3 - 6.28350689e-12 * T4) * + 0.0061277138112542; // species 79: c7h14ooh3-5o2 - result += - y[79] * - (+1.40912479e+00 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + - 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - 3.46304788e+04 * invT) * - 0.0061277138112542; + result += y[79] * + (+4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + 3.63662749e-08 * T3 - 6.28350689e-12 * T4) * + 0.0061277138112542; // species 80: c7h14ooh4-2o2 - result += - y[80] * - (+1.40912479e+00 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + - 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - 3.46304788e+04 * invT) * - 0.0061277138112542; + result += y[80] * + (+4.09124790e-01 + 1.10720834e-01 * T - 8.71178075e-05 * T2 + + 3.63662749e-08 * T3 - 6.28350689e-12 * T4) * + 0.0061277138112542; } else { // species 11: ho2 - result += - y[11] * - (+4.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + - 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + 3.98127689e+02 * invT) * - 0.0302975216627280; + result += y[11] * + (+3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * + 0.0302975216627280; // species 39: ch3o2h - result += - y[39] * - (+8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + - 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - 1.96678771e+04 * invT) * - 0.0208155533814866; + result += y[39] * + (+7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * + 0.0208155533814866; // species 59: c7h15-1 - result += - y[59] * - (+2.17940709e+01 + 1.63140122e-02 * T - 3.70460813e-06 * T2 + - 4.30167870e-10 * T3 - 1.99273400e-14 * T4 - 9.20938221e+03 * invT) * - 0.0100809500287307; + result += y[59] * + (+2.07940709e+01 + 3.26280243e-02 * T - 1.11138244e-05 * T2 + + 1.72067148e-09 * T3 - 9.96366999e-14 * T4) * + 0.0100809500287307; // species 63: c7h14-2 - result += - y[63] * - (+2.06192047e+01 + 1.57426496e-02 * T - 3.57206857e-06 * T2 + - 4.14569155e-10 * T3 - 1.91982357e-14 * T4 - 1.96713162e+04 * invT) * - 0.0101844402122437; + result += y[63] * + (+1.96192047e+01 + 3.14852991e-02 * T - 1.07162057e-05 * T2 + + 1.65827662e-09 * T3 - 9.59911785e-14 * T4) * + 0.0101844402122437; // species 66: c7h15o2-2 - result += - y[66] * - (+2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * - 0.0076222417012843; + result += y[66] * + (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * + 0.0076222417012843; // species 67: c7h15o2-3 - result += - y[67] * - (+2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * - 0.0076222417012843; + result += y[67] * + (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * + 0.0076222417012843; // species 68: c7h15o2-4 - result += - y[68] * - (+2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * - 0.0076222417012843; + result += y[68] * + (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * + 0.0076222417012843; // species 78: c7h14ooh2-4o2 - result += - y[78] * - (+3.28358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + - 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - 4.52873003e+04 * invT) * - 0.0061277138112542; + result += y[78] * + (+3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + 1.81958638e-09 * T3 - 1.06434419e-13 * T4) * + 0.0061277138112542; // species 79: c7h14ooh3-5o2 - result += - y[79] * - (+3.28358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + - 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - 4.52873003e+04 * invT) * - 0.0061277138112542; + result += y[79] * + (+3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + 1.81958638e-09 * T3 - 1.06434419e-13 * T4) * + 0.0061277138112542; // species 80: c7h14ooh4-2o2 - result += - y[80] * - (+3.28358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + - 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - 4.52873003e+04 * invT) * - 0.0061277138112542; + result += y[80] * + (+3.18358296e+01 + 3.32767285e-02 * T - 1.15833285e-05 * T2 + + 1.81958638e-09 * T3 - 1.06434419e-13 * T4) * + 0.0061277138112542; } // species with midpoint at T=1384 kelvin if (T < 1384) { // species 15: c2h6 - result += - y[15] * - (-2.52854344e-02 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + - 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - 1.12345534e+04 * invT) * - 0.0332557366145660; + result += y[15] * + (-1.02528543e+00 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + + 2.08340901e-09 * T3 - 5.29868616e-14 * T4) * + 0.0332557366145660; } else { // species 15: c2h6 - result += - y[15] * - (+6.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + - 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - 1.37500014e+04 * invT) * - 0.0332557366145660; + result += y[15] * + (+5.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + + 6.87391726e-10 * T3 - 3.98901732e-14 * T4) * + 0.0332557366145660; } // species with midpoint at T=1400 kelvin if (T < 1400) { // species 25: c3h4-a - result += - y[25] * - (+2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * - 0.0249594409085237; + result += y[25] * + (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * + 0.0249594409085237; } else { // species 25: c3h4-a - result += - y[25] * - (+9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * - 0.0249594409085237; + result += y[25] * + (+8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * + 0.0249594409085237; } // species with midpoint at T=1388 kelvin if (T < 1388) { // species 26: c3h6 - result += - y[26] * - (+3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + - 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.06688164e+03 * invT) * - 0.0237636938285687; + result += y[26] * + (-6.05384556e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * + 0.0237636938285687; // species 65: c7h15o2-1 - result += - y[65] * - (+1.20888552e+00 + 4.42030853e-02 * T - 1.93287087e-05 * T2 + - 5.08936723e-09 * T3 - 6.12920672e-13 * T4 - 1.92918765e+04 * invT) * - 0.0076222417012843; + result += y[65] * + (+2.08885520e-01 + 8.84061706e-02 * T - 5.79861260e-05 * T2 + + 2.03574689e-08 * T3 - 3.06460336e-12 * T4) * + 0.0076222417012843; // species 77: c7h14ooh1-3o2 - result += - y[77] * - (+1.89718004e+00 + 5.31148980e-02 * T - 2.67590073e-05 * T2 + - 8.09122732e-09 * T3 - 1.09170094e-12 * T4 - 3.22790229e+04 * invT) * - 0.0061277138112542; + result += y[77] * + (+8.97180040e-01 + 1.06229796e-01 * T - 8.02770218e-05 * T2 + + 3.23649093e-08 * T3 - 5.45850472e-12 * T4) * + 0.0061277138112542; // species 83: nc7ket13 - result += - y[83] * - (+2.21629328e+00 + 4.73686881e-02 * T - 2.30157884e-05 * T2 + - 6.69551000e-09 * T3 - 8.72784362e-13 * T4 - 4.87965510e+04 * invT) * - 0.0068406003310851; + result += y[83] * + (+1.21629328e+00 + 9.47373762e-02 * T - 6.90473651e-05 * T2 + + 2.67820400e-08 * T3 - 4.36392181e-12 * T4) * + 0.0068406003310851; } else { // species 26: c3h6 - result += - y[26] * - (+8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + - 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.87821271e+03 * invT) * - 0.0237636938285687; + result += y[26] * + (+7.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * + 0.0237636938285687; // species 65: c7h15o2-1 - result += - y[65] * - (+2.52656556e+01 + 1.75401794e-02 * T - 4.03929337e-06 * T2 + - 4.73402015e-10 * T3 - 2.20708250e-14 * T4 - 2.81113392e+04 * invT) * - 0.0076222417012843; + result += y[65] * + (+2.42656556e+01 + 3.50803587e-02 * T - 1.21178801e-05 * T2 + + 1.89360806e-09 * T3 - 1.10354125e-13 * T4) * + 0.0076222417012843; // species 77: c7h14ooh1-3o2 - result += - y[77] * - (+3.20144349e+01 + 1.70027998e-02 * T - 3.94719520e-06 * T2 + - 4.65150867e-10 * T3 - 2.17702024e-14 * T4 - 4.27171859e+04 * invT) * - 0.0061277138112542; + result += y[77] * + (+3.10144349e+01 + 3.40055996e-02 * T - 1.18415856e-05 * T2 + + 1.86060347e-09 * T3 - 1.08851012e-13 * T4) * + 0.0061277138112542; // species 83: nc7ket13 - result += - y[83] * - (+2.90744507e+01 + 1.58588729e-02 * T - 3.67542153e-06 * T2 + - 4.32634020e-10 * T3 - 2.02323398e-14 * T4 - 5.82345477e+04 * invT) * - 0.0068406003310851; + result += y[83] * + (+2.80744507e+01 + 3.17177458e-02 * T - 1.10262646e-05 * T2 + + 1.73053608e-09 * T3 - 1.01161699e-13 * T4) * + 0.0068406003310851; } // species with midpoint at T=1398 kelvin if (T < 1398) { // species 27: c4h6 - result += - y[27] * - (-1.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + - 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + 1.17551314e+04 * invT) * - 0.0184870221104784; + result += y[27] * + (-2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + + 1.91549552e-08 * T3 - 3.57158507e-12 * T4) * + 0.0184870221104784; } else { // species 27: c4h6 - result += - y[27] * - (+1.11633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + - 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + 7.79039770e+03 * invT) * - 0.0184870221104784; + result += y[27] * + (+1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + 7.29693836e-10 * T3 - 4.23486203e-14 * T4) * + 0.0184870221104784; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 29: c4h7 - result += - y[29] * - (-3.50508352e-01 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + - 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + 1.49933591e+04 * invT) * - 0.0181488203266788; + result += y[29] * + (-1.35050835e+00 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + + 1.05403914e-08 * T3 - 1.60059854e-12 * T4) * + 0.0181488203266788; // species 30: c4h8-1 - result += - y[30] * - (-8.31372089e-01 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + - 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * - 0.0178227703714265; - // species 35: c5h9 - result += - y[35] * - (-1.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + - 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + 1.25589824e+04 * invT) * - 0.0144661275623128; + result += y[30] * + (-1.83137209e+00 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + + 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * + 0.0178227703714265; + // species 35: c5h9 + result += y[35] * + (-2.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + + 1.26883901e-08 * T3 - 1.78538835e-12 * T4) * + 0.0144661275623128; // species 36: c5h10-1 - result += - y[36] * - (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + - 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * - 0.0142582162971412; + result += y[36] * + (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * + 0.0142582162971412; // species 64: c7h14-3 - result += - y[64] * - (-2.03026994e+00 + 4.13162189e-02 * T - 1.81838157e-05 * T2 + - 4.69264555e-09 * T3 - 5.35142440e-13 * T4 - 1.15141029e+04 * invT) * - 0.0101844402122437; + result += y[64] * + (-3.03026994e+00 + 8.26324377e-02 * T - 5.45514471e-05 * T2 + + 1.87705822e-08 * T3 - 2.67571220e-12 * T4) * + 0.0101844402122437; } else { // species 29: c4h7 - result += - y[29] * - (+1.12103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + - 2.11485263e-10 * T3 - 9.79545478e-15 * T4 + 1.09041937e+04 * invT) * - 0.0181488203266788; + result += y[29] * + (+1.02103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + + 8.45941053e-10 * T3 - 4.89772739e-14 * T4) * + 0.0181488203266788; // species 30: c4h8-1 - result += - y[30] * - (+1.13508668e+01 + 9.03089385e-03 * T - 2.05364343e-06 * T2 + - 2.38663240e-10 * T3 - 1.10617928e-14 * T4 - 5.97871038e+03 * invT) * - 0.0178227703714265; + result += y[30] * + (+1.03508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + + 9.54652959e-10 * T3 - 5.53089641e-14 * T4) * + 0.0178227703714265; // species 35: c5h9 - result += - y[35] * - (+1.41860454e+01 + 1.03564449e-02 * T - 2.35653539e-06 * T2 + - 2.74017833e-10 * T3 - 1.27064442e-14 * T4 + 7.00496135e+03 * invT) * - 0.0144661275623128; + result += y[35] * + (+1.31860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + + 1.09607133e-09 * T3 - 6.35322208e-14 * T4) * + 0.0144661275623128; // species 36: c5h10-1 - result += - y[36] * - (+1.45851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + - 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * - 0.0142582162971412; + result += y[36] * + (+1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * + 0.0142582162971412; // species 64: c7h14-3 - result += - y[64] * - (+2.06822750e+01 + 1.57694314e-02 * T - 3.58570717e-06 * T2 + - 4.16725650e-10 * T3 - 1.93162079e-14 * T4 - 1.96450604e+04 * invT) * - 0.0101844402122437; + result += y[64] * + (+1.96822750e+01 + 3.15388629e-02 * T - 1.07571215e-05 * T2 + + 1.66690260e-09 * T3 - 9.65810393e-14 * T4) * + 0.0101844402122437; } // species with midpoint at T=1395 kelvin if (T < 1395) { // species 31: pc4h9 - result += - y[31] * - (-4.37779725e-01 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + - 2.74466180e-09 * T3 - 3.24021328e-13 * T4 + 7.68945248e+03 * invT) * - 0.0175082288675678; + result += y[31] * + (-1.43777972e+00 + 4.78972364e-02 * T - 3.14023159e-05 * T2 + + 1.09786472e-08 * T3 - 1.62010664e-12 * T4) * + 0.0175082288675678; // species 43: c4h7o - result += - y[43] * - (-1.60619192e+00 + 2.79281341e-02 * T - 1.45198589e-05 * T2 + - 4.26473197e-09 * T3 - 5.31270360e-13 * T4 + 4.85090326e+03 * invT) * - 0.0140648954275025; + result += y[43] * + (-2.60619192e+00 + 5.58562682e-02 * T - 4.35595767e-05 * T2 + + 1.70589279e-08 * T3 - 2.65635180e-12 * T4) * + 0.0140648954275025; // species 81: c7h14o1-3 - result += - y[81] * - (-5.50036450e+00 + 5.00775440e-02 * T - 2.43311952e-05 * T2 + - 6.98360675e-09 * T3 - 8.84491392e-13 * T4 - 2.44292287e+04 * invT) * - 0.0087574876519424; + result += y[81] * + (-6.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + + 2.79344270e-08 * T3 - 4.42245696e-12 * T4) * + 0.0087574876519424; } else { // species 31: pc4h9 - result += - y[31] * - (+1.21510082e+01 + 9.71553585e-03 * T - 2.20525983e-06 * T2 + - 2.55937840e-10 * T3 - 1.18505941e-14 * T4 + 3.17231942e+03 * invT) * - 0.0175082288675678; + result += y[31] * + (+1.11510082e+01 + 1.94310717e-02 * T - 6.61577950e-06 * T2 + + 1.02375136e-09 * T3 - 5.92529707e-14 * T4) * + 0.0175082288675678; // species 43: c4h7o - result += - y[43] * - (+1.53137780e+01 + 7.17135085e-03 * T - 1.60541839e-06 * T2 + - 1.84893710e-10 * T3 - 8.52281628e-15 * T4 - 7.29342884e+02 * invT) * - 0.0140648954275025; + result += y[43] * + (+1.43137780e+01 + 1.43427017e-02 * T - 4.81625517e-06 * T2 + + 7.39574839e-10 * T3 - 4.26140814e-14 * T4) * + 0.0140648954275025; // species 81: c7h14o1-3 - result += - y[81] * - (+2.26918916e+01 + 1.66255236e-02 * T - 3.81525883e-06 * T2 + - 4.46138838e-10 * T3 - 2.07682224e-14 * T4 - 3.41591419e+04 * invT) * - 0.0087574876519424; + result += y[81] * + (+2.16918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + + 1.78455535e-09 * T3 - 1.03841112e-13 * T4) * + 0.0087574876519424; } // species with midpoint at T=1391 kelvin if (T < 1391) { // species 32: ch3coch2 - result += - y[32] * - (+1.80339187e+00 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + - 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - 5.37233261e+03 * invT) * - 0.0175217269414073; + result += y[32] * + (+8.03391870e-01 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + + 6.38199034e-09 * T3 - 8.66103180e-13 * T4) * + 0.0175217269414073; // species 58: nc7h16 - result += - y[58] * - (-1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + - 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * - 0.0099795419390250; + result += y[58] * + (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * + 0.0099795419390250; } else { // species 32: ch3coch2 - result += - y[32] * - (+1.02303975e+01 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + - 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - 8.44380462e+03 * invT) * - 0.0175217269414073; + result += y[32] * + (+9.23039750e+00 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + + 6.25205246e-10 * T3 - 3.63784362e-14 * T4) * + 0.0175217269414073; // species 58: nc7h16 - result += - y[58] * - (+2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + - 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - 3.42760081e+04 * invT) * - 0.0099795419390250; + result += y[58] * + (+2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * + 0.0099795419390250; } // species with midpoint at T=1378 kelvin if (T < 1378) { // species 33: c2h5cho - result += - y[33] * - (+2.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + - 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - 2.42260137e+04 * invT) * - 0.0172176308539945; + result += y[33] * + (+1.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + + 3.49503947e-09 * T3 - 2.38896627e-13 * T4) * + 0.0172176308539945; // species 52: nc3h7cho - result += - y[52] * - (+1.87415959e+00 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + - 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - 2.71032194e+04 * invT) * - 0.0138682790852483; + result += y[52] * + (+8.74159590e-01 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + + 6.26913673e-09 * T3 - 6.09443908e-13 * T4) * + 0.0138682790852483; } else { // species 33: c2h5cho - result += - y[33] * - (+1.02427695e+01 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + - 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - 2.74143135e+04 * invT) * - 0.0172176308539945; + result += y[33] * + (+9.24276950e+00 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + + 7.38105706e-10 * T3 - 4.27759503e-14 * T4) * + 0.0172176308539945; // species 52: nc3h7cho - result += - y[52] * - (+1.35988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + - 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - 3.15845348e+04 * invT) * - 0.0138682790852483; + result += y[52] * + (+1.25988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + + 9.55980208e-10 * T3 - 5.53442958e-14 * T4) * + 0.0138682790852483; } // species with midpoint at T=1373 kelvin if (T < 1373) { // species 34: c2h5co - result += - y[34] * - (+2.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + - 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - 5.69663063e+03 * invT) * - 0.0175217269414073; + result += y[34] * + (+1.93313946e+00 + 2.47427911e-02 * T - 1.21222003e-05 * T2 + + 2.34701048e-09 * T3 - 5.26843338e-14 * T4) * + 0.0175217269414073; } else { // species 34: c2h5co - result += - y[34] * - (+9.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + - 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - 8.47292283e+03 * invT) * - 0.0175217269414073; + result += y[34] * + (+8.87881997e+00 + 1.17515676e-02 * T - 4.00614923e-06 * T2 + + 6.20850617e-10 * T3 - 3.59835225e-14 * T4) * + 0.0175217269414073; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 37: c2h5o - result += - y[37] * - (+4.94420708e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + - 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - 3.35252925e+03 * invT) * - 0.0221921395441735; + result += y[37] * + (-5.05579292e-01 + 2.71774434e-02 * T - 1.65909010e-05 * T2 + + 5.15204200e-09 * T3 - 6.48496915e-13 * T4) * + 0.0221921395441735; // species 55: nc3h7coch2 - result += - y[55] * - (+9.58299271e-01 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + - 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - 1.23062238e+04 * invT) * - 0.0117472922491366; + result += y[55] * + (-4.17007290e-02 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + + 1.52671514e-08 * T3 - 2.49221047e-12 * T4) * + 0.0117472922491366; // species 70: c7h14ooh2-3 - result += - y[70] * - (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * - 0.0076222417012843; + result += y[70] * + (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * + 0.0076222417012843; // species 71: c7h14ooh2-4 - result += - y[71] * - (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * - 0.0076222417012843; + result += y[71] * + (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * + 0.0076222417012843; // species 72: c7h14ooh3-2 - result += - y[72] * - (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * - 0.0076222417012843; + result += y[72] * + (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * + 0.0076222417012843; // species 73: c7h14ooh3-4 - result += - y[73] * - (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * - 0.0076222417012843; + result += y[73] * + (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * + 0.0076222417012843; // species 74: c7h14ooh3-5 - result += - y[74] * - (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * - 0.0076222417012843; + result += y[74] * + (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * + 0.0076222417012843; // species 75: c7h14ooh4-2 - result += - y[75] * - (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * - 0.0076222417012843; + result += y[75] * + (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * + 0.0076222417012843; // species 76: c7h14ooh4-3 - result += - y[76] * - (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * - 0.0076222417012843; + result += y[76] * + (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * + 0.0076222417012843; } else { // species 37: c2h5o - result += - y[37] * - (+7.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + - 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - 6.07274953e+03 * invT) * - 0.0221921395441735; + result += y[37] * + (+6.87339772e+00 + 1.13072907e-02 * T - 3.84421421e-06 * T2 + + 5.94414105e-10 * T3 - 3.43894538e-14 * T4) * + 0.0221921395441735; // species 55: nc3h7coch2 - result += - y[55] * - (+1.61502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + - 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - 1.76968561e+04 * invT) * - 0.0117472922491366; + result += y[55] * + (+1.51502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + + 1.14656816e-09 * T3 - 6.66712722e-14 * T4) * + 0.0117472922491366; // species 70: c7h14ooh2-3 - result += - y[70] * - (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * - 0.0076222417012843; + result += y[70] * + (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * + 0.0076222417012843; // species 71: c7h14ooh2-4 - result += - y[71] * - (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * - 0.0076222417012843; + result += y[71] * + (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * + 0.0076222417012843; // species 72: c7h14ooh3-2 - result += - y[72] * - (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * - 0.0076222417012843; + result += y[72] * + (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * + 0.0076222417012843; // species 73: c7h14ooh3-4 - result += - y[73] * - (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * - 0.0076222417012843; + result += y[73] * + (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * + 0.0076222417012843; // species 74: c7h14ooh3-5 - result += - y[74] * - (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * - 0.0076222417012843; + result += y[74] * + (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * + 0.0076222417012843; // species 75: c7h14ooh4-2 - result += - y[75] * - (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * - 0.0076222417012843; + result += y[75] * + (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * + 0.0076222417012843; // species 76: c7h14ooh4-3 - result += - y[76] * - (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * - 0.0076222417012843; + result += y[76] * + (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * + 0.0076222417012843; } // species with midpoint at T=1385 kelvin if (T < 1385) { // species 38: ch3o2 - result += - y[38] * - (+4.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + - 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - 6.84394259e+02 * invT) * - 0.0212616673399528; + result += y[38] * + (+3.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + + 2.09409267e-10 * T3 + 4.18339103e-14 * T4) * + 0.0212616673399528; // species 46: pc4h9o2 - result += - y[46] * - (+1.94363650e+00 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + - 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - 1.08358103e+04 * invT) * - 0.0112215813452432; + result += y[46] * + (+9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + + 1.13064860e-08 * T3 - 1.70118606e-12 * T4) * + 0.0112215813452432; } else { // species 38: ch3o2 - result += - y[38] * - (+5.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + - 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - 1.53574838e+03 * invT) * - 0.0212616673399528; + result += y[38] * + (+4.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + + 4.13891337e-10 * T3 - 2.39007330e-14 * T4) * + 0.0212616673399528; // species 46: pc4h9o2 - result += - y[46] * - (+1.57845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + - 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - 1.60146054e+04 * invT) * - 0.0112215813452432; + result += y[46] * + (+1.47845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + + 1.16558071e-09 * T3 - 6.79885609e-14 * T4) * + 0.0112215813452432; } // species with midpoint at T=1402 kelvin if (T < 1402) { // species 40: c2h3co - result += - y[40] * - (+1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + - 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + 4.25770215e+03 * invT) * - 0.0181633246149375; + result += y[40] * + (+3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * + 0.0181633246149375; } else { // species 40: c2h3co - result += - y[40] * - (+9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + - 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT) * - 0.0181633246149375; + result += y[40] * + (+8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * + 0.0181633246149375; } // species with midpoint at T=1393 kelvin if (T < 1393) { // species 41: c2h3cho - result += - y[41] * - (+2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + - 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * - 0.0178367579908676; + result += y[41] * + (-7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * + 0.0178367579908676; } else { // species 41: c2h3cho - result += - y[41] * - (+1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + - 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - 1.49630281e+04 * invT) * - 0.0178367579908676; + result += y[41] * + (+9.41849590e+00 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + + 5.16279203e-10 * T3 - 3.01587291e-14 * T4) * + 0.0178367579908676; } // species with midpoint at T=1380 kelvin if (T < 1380) { // species 42: c3h5o - result += - y[42] * - (+1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + 9.58217784e+03 * invT) * - 0.0175217269414073; + result += y[42] * + (+1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * + 0.0175217269414073; // species 53: nc3h7co - result += - y[53] * - (+2.67256826e+00 + 1.85599412e-02 * T - 6.89542863e-06 * T2 + - 1.37218472e-09 * T3 - 1.07172837e-13 * T4 - 8.58050888e+03 * invT) * - 0.0140648954275025; + result += y[53] * + (+1.67256826e+00 + 3.71198825e-02 * T - 2.06862859e-05 * T2 + + 5.48873888e-09 * T3 - 5.35864183e-13 * T4) * + 0.0140648954275025; } else { // species 42: c3h5o - result += - y[42] * - (+1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + - 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + 6.26560810e+03 * invT) * - 0.0175217269414073; + result += y[42] * + (+9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * + 0.0175217269414073; // species 53: nc3h7co - result += - y[53] * - (+1.30026331e+01 + 8.15524385e-03 * T - 1.85880966e-06 * T2 + - 2.16417657e-10 * T3 - 1.00451133e-14 * T4 - 1.25523385e+04 * invT) * - 0.0140648954275025; + result += y[53] * + (+1.20026331e+01 + 1.63104877e-02 * T - 5.57642899e-06 * T2 + + 8.65670629e-10 * T3 - 5.02255667e-14 * T4) * + 0.0140648954275025; } // species with midpoint at T=1387 kelvin if (T < 1387) { // species 44: c4h8ooh1-3o2 - result += - y[44] * - (+2.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + - 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - 2.37391490e+04 * invT) * - 0.0082568201334302; + result += y[44] * + (+1.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + + 2.42627751e-08 * T3 - 4.29715459e-12 * T4) * + 0.0082568201334302; // species 84: nc7ket24 - result += - y[84] * - (+1.52936692e+00 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + - 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - 5.23839542e+04 * invT) * - 0.0068406003310851; + result += y[84] * + (+5.29366920e-01 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + + 2.69540382e-08 * T3 - 4.38728126e-12 * T4) * + 0.0068406003310851; // species 85: nc7ket35 - result += - y[85] * - (+1.52936692e+00 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + - 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - 5.23839542e+04 * invT) * - 0.0068406003310851; + result += y[85] * + (+5.29366920e-01 + 9.58173466e-02 * T - 6.96688520e-05 * T2 + + 2.69540382e-08 * T3 - 4.38728126e-12 * T4) * + 0.0068406003310851; } else { // species 44: c4h8ooh1-3o2 - result += - y[44] * - (+2.23244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + - 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - 3.05468277e+04 * invT) * - 0.0082568201334302; + result += y[44] * + (+2.13244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + + 1.13361536e-09 * T3 - 6.64744383e-14 * T4) * + 0.0082568201334302; // species 84: nc7ket24 - result += - y[84] * - (+2.88330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + - 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - 6.20142474e+04 * invT) * - 0.0068406003310851; + result += y[84] * + (+2.78330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + + 1.75226159e-09 * T3 - 1.02520451e-13 * T4) * + 0.0068406003310851; // species 85: nc7ket35 - result += - y[85] * - (+2.88330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + - 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - 6.20142474e+04 * invT) * - 0.0068406003310851; + result += y[85] * + (+2.78330388e+01 + 3.20168096e-02 * T - 1.11508456e-05 * T2 + + 1.75226159e-09 * T3 - 1.02520451e-13 * T4) * + 0.0068406003310851; } // species with midpoint at T=1377 kelvin if (T < 1377) { // species 45: c4h8ooh1-3 - result += - y[45] * - (+1.94106276e+00 + 2.59394676e-02 * T - 1.03470561e-05 * T2 + - 2.15892220e-09 * T3 - 1.68568399e-13 * T4 - 4.34315962e+03 * invT) * - 0.0112215813452432; + result += y[45] * + (+9.41062760e-01 + 5.18789351e-02 * T - 3.10411683e-05 * T2 + + 8.63568881e-09 * T3 - 8.42841994e-13 * T4) * + 0.0112215813452432; } else { // species 45: c4h8ooh1-3 - result += - y[45] * - (+1.76442170e+01 + 9.58532680e-03 * T - 2.19056214e-06 * T2 + - 2.55616428e-10 * T3 - 1.18860947e-14 * T4 - 1.01859280e+04 * invT) * - 0.0112215813452432; + result += y[45] * + (+1.66442170e+01 + 1.91706536e-02 * T - 6.57168641e-06 * T2 + + 1.02246571e-09 * T3 - 5.94304735e-14 * T4) * + 0.0112215813452432; } // species with midpoint at T=1397 kelvin if (T < 1397) { // species 47: c3h5-a - result += - y[47] * - (-5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.93834226e+04 * invT) * - 0.0243468945535997; + result += y[47] * + (-1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * + 0.0243468945535997; } else { // species 47: c3h5-a - result += - y[47] * - (+8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.63576092e+04 * invT) * - 0.0243468945535997; + result += y[47] * + (+7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * + 0.0243468945535997; } // species with midpoint at T=1386 kelvin if (T < 1386) { // species 51: nc4ket13 - result += - y[51] * - (+2.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + - 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - 4.01065878e+04 * invT) * - 0.0096056865664473; + result += y[51] * + (+1.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + + 1.83200130e-08 * T3 - 3.11765369e-12 * T4) * + 0.0096056865664473; // species 86: nc7ket42 - result += - y[86] * - (+2.32269738e+00 + 4.72580075e-02 * T - 2.33019060e-05 * T2 + - 6.99432290e-09 * T3 - 9.48488862e-13 * T4 - 5.27586830e+04 * invT) * - 0.0068406003310851; + result += y[86] * + (+1.32269738e+00 + 9.45160149e-02 * T - 6.99057179e-05 * T2 + + 2.79772916e-08 * T3 - 4.74244431e-12 * T4) * + 0.0068406003310851; } else { // species 51: nc4ket13 - result += - y[51] * - (+1.96430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + - 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - 4.59588851e+04 * invT) * - 0.0096056865664473; + result += y[51] * + (+1.86430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + + 9.97860399e-10 * T3 - 5.85076458e-14 * T4) * + 0.0096056865664473; // species 86: nc7ket42 - result += - y[86] * - (+2.86572867e+01 + 1.60783954e-02 * T - 3.73205233e-06 * T2 + - 4.39737500e-10 * T3 - 2.05783920e-14 * T4 - 6.20252988e+04 * invT) * - 0.0068406003310851; + result += y[86] * + (+2.76572867e+01 + 3.21567908e-02 * T - 1.11961570e-05 * T2 + + 1.75895000e-09 * T3 - 1.02891960e-13 * T4) * + 0.0068406003310851; } // species with midpoint at T=1383 kelvin if (T < 1383) { // species 54: c2h5coch2 - result += - y[54] * - (+1.54013856e+00 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + - 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - 9.50796505e+03 * invT) * - 0.0140648954275025; + result += y[54] * + (+5.40138560e-01 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + + 1.05495313e-08 * T3 - 1.58598769e-12 * T4) * + 0.0140648954275025; // species 69: c7h14ooh1-3 - result += - y[69] * - (+1.11146206e+00 + 4.45797696e-02 * T - 1.89117461e-05 * T2 + - 4.47225235e-09 * T3 - 4.44520412e-13 * T4 - 1.29868314e+04 * invT) * - 0.0076222417012843; + result += y[69] * + (+1.11462060e-01 + 8.91595392e-02 * T - 5.67352382e-05 * T2 + + 1.78890094e-08 * T3 - 2.22260206e-12 * T4) * + 0.0076222417012843; } else { // species 54: c2h5coch2 - result += - y[54] * - (+1.42098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + - 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - 1.41284951e+04 * invT) * - 0.0140648954275025; + result += y[54] * + (+1.32098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + + 8.65870540e-10 * T3 - 5.06913329e-14 * T4) * + 0.0140648954275025; // species 69: c7h14ooh1-3 - result += - y[69] * - (+2.72290222e+01 + 1.62460950e-02 * T - 3.70865860e-06 * T2 + - 4.32322195e-10 * T3 - 2.00856652e-14 * T4 - 2.24977070e+04 * invT) * - 0.0076222417012843; + result += y[69] * + (+2.62290222e+01 + 3.24921901e-02 * T - 1.11259758e-05 * T2 + + 1.72928878e-09 * T3 - 1.00428326e-13 * T4) * + 0.0076222417012843; } // species with midpoint at T=1381 kelvin if (T < 1381) { // species 56: nc4h9cho - result += - y[56] * - (+1.59663472e+00 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + - 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - 2.99841025e+04 * invT) * - 0.0116098172614763; + result += y[56] * + (+5.96634720e-01 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + + 9.35773559e-09 * T3 - 1.06688932e-12 * T4) * + 0.0116098172614763; } else { // species 56: nc4h9cho - result += - y[56] * - (+1.67965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + - 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - 3.56826080e+04 * invT) * - 0.0116098172614763; + result += y[56] * + (+1.57965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + + 1.18769369e-09 * T3 - 6.87545554e-14 * T4) * + 0.0116098172614763; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 57: nc4h9co - result += - y[57] * - (+2.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + - 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - 1.14675541e+04 * invT) * - 0.0117472922491366; + result += y[57] * + (+1.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + + 8.42863812e-09 * T3 - 9.68287172e-13 * T4) * + 0.0117472922491366; // species 60: c7h15-2 - result += - y[60] * - (-3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * - 0.0100809500287307; + result += y[60] * + (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * + 0.0100809500287307; // species 61: c7h15-3 - result += - y[61] * - (-3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * - 0.0100809500287307; + result += y[61] * + (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * + 0.0100809500287307; // species 62: c7h15-4 - result += - y[62] * - (-3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + - 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * - 0.0100809500287307; + result += y[62] * + (-1.03791558e+00 + 7.56726570e-02 * T - 4.07473634e-05 * T2 + + 9.32678943e-09 * T3 - 4.92360745e-13 * T4) * + 0.0100809500287307; } else { // species 57: nc4h9co - result += - y[57] * - (+1.61782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + - 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - 1.66537752e+04 * invT) * - 0.0117472922491366; + result += y[57] * + (+1.51782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + + 1.10559975e-09 * T3 - 6.41697187e-14 * T4) * + 0.0117472922491366; // species 60: c7h15-2 - result += - y[60] * - (+2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + - 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT) * - 0.0100809500287307; + result += y[60] * + (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * + 0.0100809500287307; // species 61: c7h15-3 - result += - y[61] * - (+2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + - 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT) * - 0.0100809500287307; + result += y[61] * + (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * + 0.0100809500287307; // species 62: c7h15-4 - result += - y[62] * - (+2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + - 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT) * - 0.0100809500287307; + result += y[62] * + (+2.06368842e+01 + 3.23324804e-02 * T - 1.09273807e-05 * T2 + + 1.68357060e-09 * T3 - 9.71774091e-14 * T4) * + 0.0100809500287307; } // species with midpoint at T=1399 kelvin if (T < 1399) { // species 82: c7h14o2-4 - result += - y[82] * - (-5.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + - 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - 2.67118295e+04 * invT) * - 0.0087574876519424; + result += y[82] * + (-6.39477206e+00 + 1.01846577e-01 * T - 7.60046236e-05 * T2 + + 2.96538020e-08 * T3 - 4.74854370e-12 * T4) * + 0.0087574876519424; } else { // species 82: c7h14o2-4 - result += - y[82] * - (+2.32692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + - 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - 3.64349664e+04 * invT) * - 0.0087574876519424; + result += y[82] * + (+2.22692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + + 1.73573658e-09 * T3 - 1.00813215e-13 * T4) * + 0.0087574876519424; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[88]; // temporary energy array + amrex::Real hml[88]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 88; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -9924,326 +9373,326 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: h result += y[0] * - (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * 0.9920634920634921; // species 1: h2 result += y[1] * - (+2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + (+3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * 0.4960317460317460; // species 2: o result += y[2] * - (+1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + (+2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * 0.0625039064941559; // species 3: o2 result += y[3] * - (+2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + (+3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * 0.0312519532470779; // species 5: h2o result += y[5] * - (+2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + (+3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * 0.0555092978073827; // species 6: co result += y[6] * - (+2.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + + (+3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * 0.0357015351660121; // species 7: hco result += y[7] * - (+1.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + + (+2.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + 4.15992200e+03 * invT) * 0.0344613688055690; // species 8: co2 result += y[8] * - (+1.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + + (+2.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * 0.0227226249176305; // species 9: ch3 result += y[9] * - (+1.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + + (+2.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + 1.64237800e+04 * invT) * 0.0665114732291320; // species 10: ch4 result += y[10] * - (-2.21258500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + + (+7.78741500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * 0.0623324814560868; // species 12: h2o2 result += y[12] * - (+2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + (+3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * 0.0293996589639560; // species 13: ch2o result += y[13] * - (+6.52731000e-01 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + + (+1.65273100e+00 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - 1.48654000e+04 * invT) * 0.0333044694598015; // species 14: ch3o result += y[14] * - (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + (+2.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + 9.78601100e+02 * invT) * 0.0322227234645872; // species 16: c2h4 result += y[16] * - (-1.86148800e+00 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + + (-8.61488000e-01 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + 5.57304600e+03 * invT) * 0.0356455407428531; // species 17: c2h5 result += y[17] * - (+1.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + + (+2.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + 1.28704000e+04 * invT) * 0.0344091941366733; // species 18: c2h2 result += y[18] * - (+1.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + + (+2.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + 2.61244400e+04 * invT) * 0.0384054074813734; // species 19: c2h3 result += y[19] * - (+1.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - + (+2.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + 3.33522500e+04 * invT) * 0.0369740442209569; // species 20: ch2co result += y[20] * - (+1.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + (+2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * 0.0237885672145967; // species 21: hcco result += y[21] * - (+4.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + (+5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * 0.0243730044602598; // species 22: ch3co result += y[22] * - (+2.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - + (+3.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - 2.25236550e-09 * T3 + 6.38743600e-13 * T4 - 4.10850800e+03 * invT) * 0.0232315019165989; // species 23: ch2cho result += y[23] * - (+2.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - + (+3.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147700e+03 * invT) * 0.0232315019165989; // species 24: ch3cho result += y[24] * - (+1.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - + (+2.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - 2.82035000e-09 * T3 + 8.52713200e-13 * T4 - 2.12458900e+04 * invT) * 0.0226999296302181; // species 28: nc3h7 result += y[28] * - (+9.22537000e-01 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - + (+1.92253700e+00 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - 4.45816500e-09 * T3 + 1.71659920e-12 * T4 + 9.71328100e+03 * invT) * 0.0232077792476038; // species 48: c3h3 result += y[48] * - (+3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + (+4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * 0.0256036049875823; // species 49: c3h2 result += y[49] * - (+2.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + + (+3.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + 6.35042100e+04 * invT) * 0.0262818996557071; // species 50: ch2(s) result += y[50] * - (+2.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + + (+3.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + 4.98936800e+04 * invT) * 0.0712910814857061; // species 87: n2 result += y[87] * - (+2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * 0.0356964374955379; } else { // species 0: h result += y[0] * - (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * 0.9920634920634921; // species 1: h2 result += y[1] * - (+1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + (+2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * 0.4960317460317460; // species 2: o result += y[2] * - (+1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + (+2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * 0.0625039064941559; // species 3: o2 result += y[3] * - (+2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + (+3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * 0.0312519532470779; // species 5: h2o result += y[5] * - (+1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + (+2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * 0.0555092978073827; // species 6: co result += y[6] * - (+2.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + + (+3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * 0.0357015351660121; // species 7: hco result += y[7] * - (+2.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + + (+3.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + 3.91632400e+03 * invT) * 0.0344613688055690; // species 8: co2 result += y[8] * - (+3.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + + (+4.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * 0.0227226249176305; // species 9: ch3 result += y[9] * - (+1.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + + (+2.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + 1.64378100e+04 * invT) * 0.0665114732291320; // species 10: ch4 result += y[10] * - (+6.83479000e-01 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + + (+1.68347900e+00 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * 0.0623324814560868; // species 12: h2o2 result += y[12] * - (+3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + (+4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * 0.0293996589639560; // species 13: ch2o result += y[13] * - (+1.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + + (+2.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - 1.53203700e+04 * invT) * 0.0333044694598015; // species 14: ch3o result += y[14] * - (+2.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + (+3.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832500e+02 * invT) * 0.0322227234645872; // species 16: c2h4 result += y[16] * - (+2.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + + (+3.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + 4.42828900e+03 * invT) * 0.0356455407428531; // species 17: c2h5 result += y[17] * - (+6.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - + (+7.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + 1.06745500e+04 * invT) * 0.0344091941366733; // species 18: c2h2 result += y[18] * - (+3.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + + (+4.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + 2.56676600e+04 * invT) * 0.0384054074813734; // species 19: c2h3 result += y[19] * - (+4.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - + (+5.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + 3.18543500e+04 * invT) * 0.0369740442209569; // species 20: ch2co result += y[20] * - (+5.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + (+6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * 0.0237885672145967; // species 21: hcco result += y[21] * - (+5.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + (+6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * 0.0243730044602598; // species 22: ch3co result += y[22] * - (+4.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + + (+5.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + 1.05959400e-10 * T3 - 4.53680800e-15 * T4 - 5.18786300e+03 * invT) * 0.0232315019165989; // species 23: ch2cho result += y[23] * - (+4.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + + (+5.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * 0.0232315019165989; // species 24: ch3cho result += y[24] * - (+4.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + + (+5.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + 1.35322800e-10 * T3 - 5.79368800e-15 * T4 - 2.26456900e+04 * invT) * 0.0226999296302181; // species 28: nc3h7 result += y[28] * - (+6.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + + (+7.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + 1.86097300e-10 * T3 - 7.64995600e-15 * T4 + 7.57940200e+03 * invT) * 0.0232077792476038; // species 48: c3h3 result += y[48] * - (+7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + (+8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * 0.0256036049875823; // species 49: c3h2 result += y[49] * - (+6.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - + (+7.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + 6.25972200e+04 * invT) * 0.0262818996557071; // species 50: ch2(s) result += y[50] * - (+2.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - + (+3.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + 4.98497500e+04 * invT) * 0.0712910814857061; // species 87: n2 result += y[87] * - (+1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + (+2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; } @@ -10253,14 +9702,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 4: oh result += y[4] * - (+2.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + + (+3.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + 6.06112872e-11 * T3 - 1.48730206e-14 * T4 + 3.74321252e+03 * invT) * 0.0587993179279120; } else { // species 4: oh result += y[4] * - (+1.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + + (+2.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + 1.06407700e-11 * T3 - 3.64096032e-16 * T4 + 4.12085374e+03 * invT) * 0.0587993179279120; } @@ -10270,122 +9719,122 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 11: ho2 result += y[11] * - (+2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + (+3.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + 8.09181013e+02 * invT) * 0.0302975216627280; // species 39: ch3o2h result += y[39] * - (+2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + (+3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - 1.77197926e+04 * invT) * 0.0208155533814866; // species 59: c7h15-1 result += y[59] * - (-1.49957041e+00 + 4.04413234e-02 * T - 1.66844251e-05 * T2 + + (-4.99570406e-01 + 4.04413234e-02 * T - 1.66844251e-05 * T2 + 3.91373270e-09 * T3 - 3.93232454e-13 * T4 - 1.04590223e+03 * invT) * 0.0100809500287307; // species 63: c7h14-2 result += y[63] * - (-2.16533279e+00 + 3.95219903e-02 * T - 1.65367222e-05 * T2 + + (-1.16533279e+00 + 3.95219903e-02 * T - 1.65367222e-05 * T2 + 3.96422523e-09 * T3 - 4.10692866e-13 * T4 - 1.17362359e+04 * invT) * 0.0101844402122437; // species 66: c7h15o2-2 result += y[66] * - (-6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + (+3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * 0.0076222417012843; // species 67: c7h15o2-3 result += y[67] * - (-6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + (+3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * 0.0076222417012843; // species 68: c7h15o2-4 result += y[68] * - (-6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + (+3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * 0.0076222417012843; // species 78: c7h14ooh2-4o2 result += y[78] * - (+4.09124790e-01 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + + (+1.40912479e+00 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - 3.46304788e+04 * invT) * 0.0061277138112542; // species 79: c7h14ooh3-5o2 result += y[79] * - (+4.09124790e-01 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + + (+1.40912479e+00 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - 3.46304788e+04 * invT) * 0.0061277138112542; // species 80: c7h14ooh4-2o2 result += y[80] * - (+4.09124790e-01 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + + (+1.40912479e+00 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - 3.46304788e+04 * invT) * 0.0061277138112542; } else { // species 11: ho2 result += y[11] * - (+3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + (+4.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + 3.98127689e+02 * invT) * 0.0302975216627280; // species 39: ch3o2h result += y[39] * - (+7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + (+8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - 1.96678771e+04 * invT) * 0.0208155533814866; // species 59: c7h15-1 result += y[59] * - (+2.07940709e+01 + 1.63140122e-02 * T - 3.70460813e-06 * T2 + + (+2.17940709e+01 + 1.63140122e-02 * T - 3.70460813e-06 * T2 + 4.30167870e-10 * T3 - 1.99273400e-14 * T4 - 9.20938221e+03 * invT) * 0.0100809500287307; // species 63: c7h14-2 result += y[63] * - (+1.96192047e+01 + 1.57426496e-02 * T - 3.57206857e-06 * T2 + + (+2.06192047e+01 + 1.57426496e-02 * T - 3.57206857e-06 * T2 + 4.14569155e-10 * T3 - 1.91982357e-14 * T4 - 1.96713162e+04 * invT) * 0.0101844402122437; // species 66: c7h15o2-2 result += y[66] * - (+2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + (+2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * 0.0076222417012843; // species 67: c7h15o2-3 result += y[67] * - (+2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + (+2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * 0.0076222417012843; // species 68: c7h15o2-4 result += y[68] * - (+2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + (+2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * 0.0076222417012843; // species 78: c7h14ooh2-4o2 result += y[78] * - (+3.18358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + + (+3.28358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - 4.52873003e+04 * invT) * 0.0061277138112542; // species 79: c7h14ooh3-5o2 result += y[79] * - (+3.18358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + + (+3.28358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - 4.52873003e+04 * invT) * 0.0061277138112542; // species 80: c7h14ooh4-2o2 result += y[80] * - (+3.18358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + + (+3.28358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - 4.52873003e+04 * invT) * 0.0061277138112542; } @@ -10395,14 +9844,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 15: c2h6 result += y[15] * - (-1.02528543e+00 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + + (-2.52854344e-02 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - 1.12345534e+04 * invT) * 0.0332557366145660; } else { // species 15: c2h6 result += y[15] * - (+5.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + + (+6.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - 1.37500014e+04 * invT) * 0.0332557366145660; } @@ -10412,14 +9861,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 25: c3h4-a result += y[25] * - (+1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + (+2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * 0.0249594409085237; } else { // species 25: c3h4-a result += y[25] * - (+8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + (+9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * 0.0249594409085237; } @@ -10429,50 +9878,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 26: c3h6 result += y[26] * - (-6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + (+3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.06688164e+03 * invT) * 0.0237636938285687; // species 65: c7h15o2-1 result += y[65] * - (+2.08885520e-01 + 4.42030853e-02 * T - 1.93287087e-05 * T2 + + (+1.20888552e+00 + 4.42030853e-02 * T - 1.93287087e-05 * T2 + 5.08936723e-09 * T3 - 6.12920672e-13 * T4 - 1.92918765e+04 * invT) * 0.0076222417012843; // species 77: c7h14ooh1-3o2 result += y[77] * - (+8.97180040e-01 + 5.31148980e-02 * T - 2.67590073e-05 * T2 + + (+1.89718004e+00 + 5.31148980e-02 * T - 2.67590073e-05 * T2 + 8.09122732e-09 * T3 - 1.09170094e-12 * T4 - 3.22790229e+04 * invT) * 0.0061277138112542; // species 83: nc7ket13 result += y[83] * - (+1.21629328e+00 + 4.73686881e-02 * T - 2.30157884e-05 * T2 + + (+2.21629328e+00 + 4.73686881e-02 * T - 2.30157884e-05 * T2 + 6.69551000e-09 * T3 - 8.72784362e-13 * T4 - 4.87965510e+04 * invT) * 0.0068406003310851; } else { // species 26: c3h6 result += y[26] * - (+7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + (+8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.87821271e+03 * invT) * 0.0237636938285687; // species 65: c7h15o2-1 result += y[65] * - (+2.42656556e+01 + 1.75401794e-02 * T - 4.03929337e-06 * T2 + + (+2.52656556e+01 + 1.75401794e-02 * T - 4.03929337e-06 * T2 + 4.73402015e-10 * T3 - 2.20708250e-14 * T4 - 2.81113392e+04 * invT) * 0.0076222417012843; // species 77: c7h14ooh1-3o2 result += y[77] * - (+3.10144349e+01 + 1.70027998e-02 * T - 3.94719520e-06 * T2 + + (+3.20144349e+01 + 1.70027998e-02 * T - 3.94719520e-06 * T2 + 4.65150867e-10 * T3 - 2.17702024e-14 * T4 - 4.27171859e+04 * invT) * 0.0061277138112542; // species 83: nc7ket13 result += y[83] * - (+2.80744507e+01 + 1.58588729e-02 * T - 3.67542153e-06 * T2 + + (+2.90744507e+01 + 1.58588729e-02 * T - 3.67542153e-06 * T2 + 4.32634020e-10 * T3 - 2.02323398e-14 * T4 - 5.82345477e+04 * invT) * 0.0068406003310851; } @@ -10482,14 +9931,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 27: c4h6 result += y[27] * - (-2.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + + (-1.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + 1.17551314e+04 * invT) * 0.0184870221104784; } else { // species 27: c4h6 result += y[27] * - (+1.01633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + + (+1.11633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + 7.79039770e+03 * invT) * 0.0184870221104784; } @@ -10499,62 +9948,62 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 29: c4h7 result += y[29] * - (-1.35050835e+00 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + + (-3.50508352e-01 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + 1.49933591e+04 * invT) * 0.0181488203266788; // species 30: c4h8-1 result += y[30] * - (-1.83137209e+00 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + + (-8.31372089e-01 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * 0.0178227703714265; // species 35: c5h9 result += y[35] * - (-2.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + + (-1.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + 1.25589824e+04 * invT) * 0.0144661275623128; // species 36: c5h10-1 result += y[36] * - (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * 0.0142582162971412; // species 64: c7h14-3 result += y[64] * - (-3.03026994e+00 + 4.13162189e-02 * T - 1.81838157e-05 * T2 + + (-2.03026994e+00 + 4.13162189e-02 * T - 1.81838157e-05 * T2 + 4.69264555e-09 * T3 - 5.35142440e-13 * T4 - 1.15141029e+04 * invT) * 0.0101844402122437; } else { // species 29: c4h7 result += y[29] * - (+1.02103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + + (+1.12103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + 2.11485263e-10 * T3 - 9.79545478e-15 * T4 + 1.09041937e+04 * invT) * 0.0181488203266788; // species 30: c4h8-1 result += y[30] * - (+1.03508668e+01 + 9.03089385e-03 * T - 2.05364343e-06 * T2 + + (+1.13508668e+01 + 9.03089385e-03 * T - 2.05364343e-06 * T2 + 2.38663240e-10 * T3 - 1.10617928e-14 * T4 - 5.97871038e+03 * invT) * 0.0178227703714265; // species 35: c5h9 result += y[35] * - (+1.31860454e+01 + 1.03564449e-02 * T - 2.35653539e-06 * T2 + + (+1.41860454e+01 + 1.03564449e-02 * T - 2.35653539e-06 * T2 + 2.74017833e-10 * T3 - 1.27064442e-14 * T4 + 7.00496135e+03 * invT) * 0.0144661275623128; // species 36: c5h10-1 result += y[36] * - (+1.35851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + + (+1.45851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * 0.0142582162971412; // species 64: c7h14-3 result += y[64] * - (+1.96822750e+01 + 1.57694314e-02 * T - 3.58570717e-06 * T2 + + (+2.06822750e+01 + 1.57694314e-02 * T - 3.58570717e-06 * T2 + 4.16725650e-10 * T3 - 1.93162079e-14 * T4 - 1.96450604e+04 * invT) * 0.0101844402122437; } @@ -10564,38 +10013,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 31: pc4h9 result += y[31] * - (-1.43777972e+00 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + + (-4.37779725e-01 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + 2.74466180e-09 * T3 - 3.24021328e-13 * T4 + 7.68945248e+03 * invT) * 0.0175082288675678; // species 43: c4h7o result += y[43] * - (-2.60619192e+00 + 2.79281341e-02 * T - 1.45198589e-05 * T2 + + (-1.60619192e+00 + 2.79281341e-02 * T - 1.45198589e-05 * T2 + 4.26473197e-09 * T3 - 5.31270360e-13 * T4 + 4.85090326e+03 * invT) * 0.0140648954275025; // species 81: c7h14o1-3 result += y[81] * - (-6.50036450e+00 + 5.00775440e-02 * T - 2.43311952e-05 * T2 + + (-5.50036450e+00 + 5.00775440e-02 * T - 2.43311952e-05 * T2 + 6.98360675e-09 * T3 - 8.84491392e-13 * T4 - 2.44292287e+04 * invT) * 0.0087574876519424; } else { // species 31: pc4h9 result += y[31] * - (+1.11510082e+01 + 9.71553585e-03 * T - 2.20525983e-06 * T2 + + (+1.21510082e+01 + 9.71553585e-03 * T - 2.20525983e-06 * T2 + 2.55937840e-10 * T3 - 1.18505941e-14 * T4 + 3.17231942e+03 * invT) * 0.0175082288675678; // species 43: c4h7o result += y[43] * - (+1.43137780e+01 + 7.17135085e-03 * T - 1.60541839e-06 * T2 + + (+1.53137780e+01 + 7.17135085e-03 * T - 1.60541839e-06 * T2 + 1.84893710e-10 * T3 - 8.52281628e-15 * T4 - 7.29342884e+02 * invT) * 0.0140648954275025; // species 81: c7h14o1-3 result += y[81] * - (+2.16918916e+01 + 1.66255236e-02 * T - 3.81525883e-06 * T2 + + (+2.26918916e+01 + 1.66255236e-02 * T - 3.81525883e-06 * T2 + 4.46138838e-10 * T3 - 2.07682224e-14 * T4 - 3.41591419e+04 * invT) * 0.0087574876519424; } @@ -10605,26 +10054,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 32: ch3coch2 result += y[32] * - (+8.03391870e-01 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + + (+1.80339187e+00 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - 5.37233261e+03 * invT) * 0.0175217269414073; // species 58: nc7h16 result += y[58] * - (-2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + (-1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * 0.0099795419390250; } else { // species 32: ch3coch2 result += y[32] * - (+9.23039750e+00 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + + (+1.02303975e+01 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - 8.44380462e+03 * invT) * 0.0175217269414073; // species 58: nc7h16 result += y[58] * - (+2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + (+2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - 3.42760081e+04 * invT) * 0.0099795419390250; } @@ -10634,26 +10083,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 33: c2h5cho result += y[33] * - (+1.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + + (+2.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - 2.42260137e+04 * invT) * 0.0172176308539945; // species 52: nc3h7cho result += y[52] * - (+8.74159590e-01 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + + (+1.87415959e+00 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - 2.71032194e+04 * invT) * 0.0138682790852483; } else { // species 33: c2h5cho result += y[33] * - (+9.24276950e+00 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + + (+1.02427695e+01 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - 2.74143135e+04 * invT) * 0.0172176308539945; // species 52: nc3h7cho result += y[52] * - (+1.25988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + + (+1.35988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - 3.15845348e+04 * invT) * 0.0138682790852483; } @@ -10663,14 +10112,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 34: c2h5co result += y[34] * - (+1.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + + (+2.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - 5.69663063e+03 * invT) * 0.0175217269414073; } else { // species 34: c2h5co result += y[34] * - (+8.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + + (+9.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - 8.47292283e+03 * invT) * 0.0175217269414073; } @@ -10680,110 +10129,110 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 37: c2h5o result += y[37] * - (-5.05579292e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + + (+4.94420708e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - 3.35252925e+03 * invT) * 0.0221921395441735; // species 55: nc3h7coch2 result += y[55] * - (-4.17007290e-02 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + + (+9.58299271e-01 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - 1.23062238e+04 * invT) * 0.0117472922491366; // species 70: c7h14ooh2-3 result += y[70] * - (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * 0.0076222417012843; // species 71: c7h14ooh2-4 result += y[71] * - (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * 0.0076222417012843; // species 72: c7h14ooh3-2 result += y[72] * - (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * 0.0076222417012843; // species 73: c7h14ooh3-4 result += y[73] * - (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * 0.0076222417012843; // species 74: c7h14ooh3-5 result += y[74] * - (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * 0.0076222417012843; // species 75: c7h14ooh4-2 result += y[75] * - (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * 0.0076222417012843; // species 76: c7h14ooh4-3 result += y[76] * - (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * 0.0076222417012843; } else { // species 37: c2h5o result += y[37] * - (+6.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + + (+7.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - 6.07274953e+03 * invT) * 0.0221921395441735; // species 55: nc3h7coch2 result += y[55] * - (+1.51502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + + (+1.61502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - 1.76968561e+04 * invT) * 0.0117472922491366; // species 70: c7h14ooh2-3 result += y[70] * - (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * 0.0076222417012843; // species 71: c7h14ooh2-4 result += y[71] * - (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * 0.0076222417012843; // species 72: c7h14ooh3-2 result += y[72] * - (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * 0.0076222417012843; // species 73: c7h14ooh3-4 result += y[73] * - (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * 0.0076222417012843; // species 74: c7h14ooh3-5 result += y[74] * - (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * 0.0076222417012843; // species 75: c7h14ooh4-2 result += y[75] * - (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * 0.0076222417012843; // species 76: c7h14ooh4-3 result += y[76] * - (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * 0.0076222417012843; } @@ -10793,26 +10242,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 38: ch3o2 result += y[38] * - (+3.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + + (+4.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - 6.84394259e+02 * invT) * 0.0212616673399528; // species 46: pc4h9o2 result += y[46] * - (+9.43636500e-01 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + + (+1.94363650e+00 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - 1.08358103e+04 * invT) * 0.0112215813452432; } else { // species 38: ch3o2 result += y[38] * - (+4.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + + (+5.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - 1.53574838e+03 * invT) * 0.0212616673399528; // species 46: pc4h9o2 result += y[46] * - (+1.47845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + + (+1.57845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - 1.60146054e+04 * invT) * 0.0112215813452432; } @@ -10822,14 +10271,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 40: c2h3co result += y[40] * - (+3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + (+1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + 4.25770215e+03 * invT) * 0.0181633246149375; } else { // species 40: c2h3co result += y[40] * - (+8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + (+9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT) * 0.0181633246149375; } @@ -10839,14 +10288,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 41: c2h3cho result += y[41] * - (-7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + (+2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * 0.0178367579908676; } else { // species 41: c2h3cho result += y[41] * - (+9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + (+1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - 1.49630281e+04 * invT) * 0.0178367579908676; } @@ -10856,26 +10305,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 42: c3h5o result += y[42] * - (+1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + (+1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + 9.58217784e+03 * invT) * 0.0175217269414073; // species 53: nc3h7co result += y[53] * - (+1.67256826e+00 + 1.85599412e-02 * T - 6.89542863e-06 * T2 + + (+2.67256826e+00 + 1.85599412e-02 * T - 6.89542863e-06 * T2 + 1.37218472e-09 * T3 - 1.07172837e-13 * T4 - 8.58050888e+03 * invT) * 0.0140648954275025; } else { // species 42: c3h5o result += y[42] * - (+9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + (+1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + 6.26560810e+03 * invT) * 0.0175217269414073; // species 53: nc3h7co result += y[53] * - (+1.20026331e+01 + 8.15524385e-03 * T - 1.85880966e-06 * T2 + + (+1.30026331e+01 + 8.15524385e-03 * T - 1.85880966e-06 * T2 + 2.16417657e-10 * T3 - 1.00451133e-14 * T4 - 1.25523385e+04 * invT) * 0.0140648954275025; } @@ -10885,38 +10334,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 44: c4h8ooh1-3o2 result += y[44] * - (+1.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + + (+2.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - 2.37391490e+04 * invT) * 0.0082568201334302; // species 84: nc7ket24 result += y[84] * - (+5.29366920e-01 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + + (+1.52936692e+00 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - 5.23839542e+04 * invT) * 0.0068406003310851; // species 85: nc7ket35 result += y[85] * - (+5.29366920e-01 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + + (+1.52936692e+00 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - 5.23839542e+04 * invT) * 0.0068406003310851; } else { // species 44: c4h8ooh1-3o2 result += y[44] * - (+2.13244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + + (+2.23244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - 3.05468277e+04 * invT) * 0.0082568201334302; // species 84: nc7ket24 result += y[84] * - (+2.78330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + + (+2.88330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - 6.20142474e+04 * invT) * 0.0068406003310851; // species 85: nc7ket35 result += y[85] * - (+2.78330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + + (+2.88330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - 6.20142474e+04 * invT) * 0.0068406003310851; } @@ -10926,14 +10375,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 45: c4h8ooh1-3 result += y[45] * - (+9.41062760e-01 + 2.59394676e-02 * T - 1.03470561e-05 * T2 + + (+1.94106276e+00 + 2.59394676e-02 * T - 1.03470561e-05 * T2 + 2.15892220e-09 * T3 - 1.68568399e-13 * T4 - 4.34315962e+03 * invT) * 0.0112215813452432; } else { // species 45: c4h8ooh1-3 result += y[45] * - (+1.66442170e+01 + 9.58532680e-03 * T - 2.19056214e-06 * T2 + + (+1.76442170e+01 + 9.58532680e-03 * T - 2.19056214e-06 * T2 + 2.55616428e-10 * T3 - 1.18860947e-14 * T4 - 1.01859280e+04 * invT) * 0.0112215813452432; } @@ -10943,14 +10392,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 47: c3h5-a result += y[47] * - (-1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + (-5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.93834226e+04 * invT) * 0.0243468945535997; } else { // species 47: c3h5-a result += y[47] * - (+7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + (+8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.63576092e+04 * invT) * 0.0243468945535997; } @@ -10960,26 +10409,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 51: nc4ket13 result += y[51] * - (+1.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + + (+2.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - 4.01065878e+04 * invT) * 0.0096056865664473; // species 86: nc7ket42 result += y[86] * - (+1.32269738e+00 + 4.72580075e-02 * T - 2.33019060e-05 * T2 + + (+2.32269738e+00 + 4.72580075e-02 * T - 2.33019060e-05 * T2 + 6.99432290e-09 * T3 - 9.48488862e-13 * T4 - 5.27586830e+04 * invT) * 0.0068406003310851; } else { // species 51: nc4ket13 result += y[51] * - (+1.86430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + + (+1.96430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - 4.59588851e+04 * invT) * 0.0096056865664473; // species 86: nc7ket42 result += y[86] * - (+2.76572867e+01 + 1.60783954e-02 * T - 3.73205233e-06 * T2 + + (+2.86572867e+01 + 1.60783954e-02 * T - 3.73205233e-06 * T2 + 4.39737500e-10 * T3 - 2.05783920e-14 * T4 - 6.20252988e+04 * invT) * 0.0068406003310851; } @@ -10989,26 +10438,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 54: c2h5coch2 result += y[54] * - (+5.40138560e-01 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + + (+1.54013856e+00 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - 9.50796505e+03 * invT) * 0.0140648954275025; // species 69: c7h14ooh1-3 result += y[69] * - (+1.11462060e-01 + 4.45797696e-02 * T - 1.89117461e-05 * T2 + + (+1.11146206e+00 + 4.45797696e-02 * T - 1.89117461e-05 * T2 + 4.47225235e-09 * T3 - 4.44520412e-13 * T4 - 1.29868314e+04 * invT) * 0.0076222417012843; } else { // species 54: c2h5coch2 result += y[54] * - (+1.32098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + + (+1.42098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - 1.41284951e+04 * invT) * 0.0140648954275025; // species 69: c7h14ooh1-3 result += y[69] * - (+2.62290222e+01 + 1.62460950e-02 * T - 3.70865860e-06 * T2 + + (+2.72290222e+01 + 1.62460950e-02 * T - 3.70865860e-06 * T2 + 4.32322195e-10 * T3 - 2.00856652e-14 * T4 - 2.24977070e+04 * invT) * 0.0076222417012843; } @@ -11018,14 +10467,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 56: nc4h9cho result += y[56] * - (+5.96634720e-01 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + + (+1.59663472e+00 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - 2.99841025e+04 * invT) * 0.0116098172614763; } else { // species 56: nc4h9cho result += y[56] * - (+1.57965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + + (+1.67965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - 3.56826080e+04 * invT) * 0.0116098172614763; } @@ -11035,50 +10484,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 57: nc4h9co result += y[57] * - (+1.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + + (+2.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - 1.14675541e+04 * invT) * 0.0117472922491366; // species 60: c7h15-2 result += y[60] * - (-1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + (-3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * 0.0100809500287307; // species 61: c7h15-3 result += y[61] * - (-1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + (-3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * 0.0100809500287307; // species 62: c7h15-4 result += y[62] * - (-1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + (-3.79155767e-02 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * 0.0100809500287307; } else { // species 57: nc4h9co result += y[57] * - (+1.51782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + + (+1.61782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - 1.66537752e+04 * invT) * 0.0117472922491366; // species 60: c7h15-2 result += y[60] * - (+2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + (+2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT) * 0.0100809500287307; // species 61: c7h15-3 result += y[61] * - (+2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + (+2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT) * 0.0100809500287307; // species 62: c7h15-4 result += y[62] * - (+2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + (+2.16368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT) * 0.0100809500287307; } @@ -11088,17952 +10537,18503 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 82: c7h14o2-4 result += y[82] * - (-6.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + + (-5.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - 2.67118295e+04 * invT) * 0.0087574876519424; } else { // species 82: c7h14o2-4 result += y[82] * - (+2.22692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + + (+2.32692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - 3.64349664e+04 * invT) * 0.0087574876519424; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[88]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[88]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 88; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - sbml = result * 8.31446261815324e+07; + ubml = result * RT; } -// get mixture entropy in mass units +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[88]; // temporary storage - amrex::Real x[88]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 88; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (1.008000 * YOW); - x[1] = y[1] / (2.016000 * YOW); - x[2] = y[2] / (15.999000 * YOW); - x[3] = y[3] / (31.998000 * YOW); - x[4] = y[4] / (17.007000 * YOW); - x[5] = y[5] / (18.015000 * YOW); - x[6] = y[6] / (28.010000 * YOW); - x[7] = y[7] / (29.018000 * YOW); - x[8] = y[8] / (44.009000 * YOW); - x[9] = y[9] / (15.035000 * YOW); - x[10] = y[10] / (16.043000 * YOW); - x[11] = y[11] / (33.006000 * YOW); - x[12] = y[12] / (34.014000 * YOW); - x[13] = y[13] / (30.026000 * YOW); - x[14] = y[14] / (31.034000 * YOW); - x[15] = y[15] / (30.070000 * YOW); - x[16] = y[16] / (28.054000 * YOW); - x[17] = y[17] / (29.062000 * YOW); - x[18] = y[18] / (26.038000 * YOW); - x[19] = y[19] / (27.046000 * YOW); - x[20] = y[20] / (42.037000 * YOW); - x[21] = y[21] / (41.029000 * YOW); - x[22] = y[22] / (43.045000 * YOW); - x[23] = y[23] / (43.045000 * YOW); - x[24] = y[24] / (44.053000 * YOW); - x[25] = y[25] / (40.065000 * YOW); - x[26] = y[26] / (42.081000 * YOW); - x[27] = y[27] / (54.092000 * YOW); - x[28] = y[28] / (43.089000 * YOW); - x[29] = y[29] / (55.100000 * YOW); - x[30] = y[30] / (56.108000 * YOW); - x[31] = y[31] / (57.116000 * YOW); - x[32] = y[32] / (57.072000 * YOW); - x[33] = y[33] / (58.080000 * YOW); - x[34] = y[34] / (57.072000 * YOW); - x[35] = y[35] / (69.127000 * YOW); - x[36] = y[36] / (70.135000 * YOW); - x[37] = y[37] / (45.061000 * YOW); - x[38] = y[38] / (47.033000 * YOW); - x[39] = y[39] / (48.041000 * YOW); - x[40] = y[40] / (55.056000 * YOW); - x[41] = y[41] / (56.064000 * YOW); - x[42] = y[42] / (57.072000 * YOW); - x[43] = y[43] / (71.099000 * YOW); - x[44] = y[44] / (121.112000 * YOW); - x[45] = y[45] / (89.114000 * YOW); - x[46] = y[46] / (89.114000 * YOW); - x[47] = y[47] / (41.073000 * YOW); - x[48] = y[48] / (39.057000 * YOW); - x[49] = y[49] / (38.049000 * YOW); - x[50] = y[50] / (14.027000 * YOW); - x[51] = y[51] / (104.105000 * YOW); - x[52] = y[52] / (72.107000 * YOW); - x[53] = y[53] / (71.099000 * YOW); - x[54] = y[54] / (71.099000 * YOW); - x[55] = y[55] / (85.126000 * YOW); - x[56] = y[56] / (86.134000 * YOW); - x[57] = y[57] / (85.126000 * YOW); - x[58] = y[58] / (100.205000 * YOW); - x[59] = y[59] / (99.197000 * YOW); - x[60] = y[60] / (99.197000 * YOW); - x[61] = y[61] / (99.197000 * YOW); - x[62] = y[62] / (99.197000 * YOW); - x[63] = y[63] / (98.189000 * YOW); - x[64] = y[64] / (98.189000 * YOW); - x[65] = y[65] / (131.195000 * YOW); - x[66] = y[66] / (131.195000 * YOW); - x[67] = y[67] / (131.195000 * YOW); - x[68] = y[68] / (131.195000 * YOW); - x[69] = y[69] / (131.195000 * YOW); - x[70] = y[70] / (131.195000 * YOW); - x[71] = y[71] / (131.195000 * YOW); - x[72] = y[72] / (131.195000 * YOW); - x[73] = y[73] / (131.195000 * YOW); - x[74] = y[74] / (131.195000 * YOW); - x[75] = y[75] / (131.195000 * YOW); - x[76] = y[76] / (131.195000 * YOW); - x[77] = y[77] / (163.193000 * YOW); - x[78] = y[78] / (163.193000 * YOW); - x[79] = y[79] / (163.193000 * YOW); - x[80] = y[80] / (163.193000 * YOW); - x[81] = y[81] / (114.188000 * YOW); - x[82] = y[82] / (114.188000 * YOW); - x[83] = y[83] / (146.186000 * YOW); - x[84] = y[84] / (146.186000 * YOW); - x[85] = y[85] / (146.186000 * YOW); - x[86] = y[86] / (146.186000 * YOW); - x[87] = y[87] / (28.014000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 88; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); - } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; -} + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; -// get temperature given internal energy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; - } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); - } - for (int i = 0; i < maxiter; ++i) { - CKUBMS(t1, y, e1); - CKCVBS(t1, y, cv); - dt = (e - e1) / cv; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} - -// get temperature given enthalpy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_HY( - const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real h1, hmin, hmax, cp, t1, dt; - CKHBMS(tmin, y, hmin); - CKHBMS(tmax, y, hmax); - if (h < hmin) { - // Linear Extrapolation below tmin - CKCPBS(tmin, y, cp); - t = tmin - (hmin - h) / cp; - ierr = 1; - return; - } - if (h > hmax) { - // Linear Extrapolation above tmax - CKCPBS(tmax, y, cp); - t = tmax - (hmax - h) / cp; - ierr = 1; - return; - } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); - } - for (int i = 0; i < maxiter; ++i) { - CKHBMS(t1, y, h1); - CKCPBS(t1, y, cp); - dt = (h - h1) / cp; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; - } - t = t1; - ierr = 0; -} - -// Compute P = rhoRT/W(x) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPX( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& P) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 1.008000; // h - XW += x[1] * 2.016000; // h2 - XW += x[2] * 15.999000; // o - XW += x[3] * 31.998000; // o2 - XW += x[4] * 17.007000; // oh - XW += x[5] * 18.015000; // h2o - XW += x[6] * 28.010000; // co - XW += x[7] * 29.018000; // hco - XW += x[8] * 44.009000; // co2 - XW += x[9] * 15.035000; // ch3 - XW += x[10] * 16.043000; // ch4 - XW += x[11] * 33.006000; // ho2 - XW += x[12] * 34.014000; // h2o2 - XW += x[13] * 30.026000; // ch2o - XW += x[14] * 31.034000; // ch3o - XW += x[15] * 30.070000; // c2h6 - XW += x[16] * 28.054000; // c2h4 - XW += x[17] * 29.062000; // c2h5 - XW += x[18] * 26.038000; // c2h2 - XW += x[19] * 27.046000; // c2h3 - XW += x[20] * 42.037000; // ch2co - XW += x[21] * 41.029000; // hcco - XW += x[22] * 43.045000; // ch3co - XW += x[23] * 43.045000; // ch2cho - XW += x[24] * 44.053000; // ch3cho - XW += x[25] * 40.065000; // c3h4-a - XW += x[26] * 42.081000; // c3h6 - XW += x[27] * 54.092000; // c4h6 - XW += x[28] * 43.089000; // nc3h7 - XW += x[29] * 55.100000; // c4h7 - XW += x[30] * 56.108000; // c4h8-1 - XW += x[31] * 57.116000; // pc4h9 - XW += x[32] * 57.072000; // ch3coch2 - XW += x[33] * 58.080000; // c2h5cho - XW += x[34] * 57.072000; // c2h5co - XW += x[35] * 69.127000; // c5h9 - XW += x[36] * 70.135000; // c5h10-1 - XW += x[37] * 45.061000; // c2h5o - XW += x[38] * 47.033000; // ch3o2 - XW += x[39] * 48.041000; // ch3o2h - XW += x[40] * 55.056000; // c2h3co - XW += x[41] * 56.064000; // c2h3cho - XW += x[42] * 57.072000; // c3h5o - XW += x[43] * 71.099000; // c4h7o - XW += x[44] * 121.112000; // c4h8ooh1-3o2 - XW += x[45] * 89.114000; // c4h8ooh1-3 - XW += x[46] * 89.114000; // pc4h9o2 - XW += x[47] * 41.073000; // c3h5-a - XW += x[48] * 39.057000; // c3h3 - XW += x[49] * 38.049000; // c3h2 - XW += x[50] * 14.027000; // ch2(s) - XW += x[51] * 104.105000; // nc4ket13 - XW += x[52] * 72.107000; // nc3h7cho - XW += x[53] * 71.099000; // nc3h7co - XW += x[54] * 71.099000; // c2h5coch2 - XW += x[55] * 85.126000; // nc3h7coch2 - XW += x[56] * 86.134000; // nc4h9cho - XW += x[57] * 85.126000; // nc4h9co - XW += x[58] * 100.205000; // nc7h16 - XW += x[59] * 99.197000; // c7h15-1 - XW += x[60] * 99.197000; // c7h15-2 - XW += x[61] * 99.197000; // c7h15-3 - XW += x[62] * 99.197000; // c7h15-4 - XW += x[63] * 98.189000; // c7h14-2 - XW += x[64] * 98.189000; // c7h14-3 - XW += x[65] * 131.195000; // c7h15o2-1 - XW += x[66] * 131.195000; // c7h15o2-2 - XW += x[67] * 131.195000; // c7h15o2-3 - XW += x[68] * 131.195000; // c7h15o2-4 - XW += x[69] * 131.195000; // c7h14ooh1-3 - XW += x[70] * 131.195000; // c7h14ooh2-3 - XW += x[71] * 131.195000; // c7h14ooh2-4 - XW += x[72] * 131.195000; // c7h14ooh3-2 - XW += x[73] * 131.195000; // c7h14ooh3-4 - XW += x[74] * 131.195000; // c7h14ooh3-5 - XW += x[75] * 131.195000; // c7h14ooh4-2 - XW += x[76] * 131.195000; // c7h14ooh4-3 - XW += x[77] * 163.193000; // c7h14ooh1-3o2 - XW += x[78] * 163.193000; // c7h14ooh2-4o2 - XW += x[79] * 163.193000; // c7h14ooh3-5o2 - XW += x[80] * 163.193000; // c7h14ooh4-2o2 - XW += x[81] * 114.188000; // c7h14o1-3 - XW += x[82] * 114.188000; // c7h14o2-4 - XW += x[83] * 146.186000; // nc7ket13 - XW += x[84] * 146.186000; // nc7ket24 - XW += x[85] * 146.186000; // nc7ket35 - XW += x[86] * 146.186000; // nc7ket42 - XW += x[87] * 28.014000; // n2 - P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(y) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPY( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& P) -{ - amrex::Real YOW = 0; // for computing mean MW - - for (int i = 0; i < 88; i++) { - YOW += y[i] * imw(i); - } - P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W -} - -// Compute P = rhoRT/W(c) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPC( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& P) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 1.008000; // h - W += c[1] * 2.016000; // h2 - W += c[2] * 15.999000; // o - W += c[3] * 31.998000; // o2 - W += c[4] * 17.007000; // oh - W += c[5] * 18.015000; // h2o - W += c[6] * 28.010000; // co - W += c[7] * 29.018000; // hco - W += c[8] * 44.009000; // co2 - W += c[9] * 15.035000; // ch3 - W += c[10] * 16.043000; // ch4 - W += c[11] * 33.006000; // ho2 - W += c[12] * 34.014000; // h2o2 - W += c[13] * 30.026000; // ch2o - W += c[14] * 31.034000; // ch3o - W += c[15] * 30.070000; // c2h6 - W += c[16] * 28.054000; // c2h4 - W += c[17] * 29.062000; // c2h5 - W += c[18] * 26.038000; // c2h2 - W += c[19] * 27.046000; // c2h3 - W += c[20] * 42.037000; // ch2co - W += c[21] * 41.029000; // hcco - W += c[22] * 43.045000; // ch3co - W += c[23] * 43.045000; // ch2cho - W += c[24] * 44.053000; // ch3cho - W += c[25] * 40.065000; // c3h4-a - W += c[26] * 42.081000; // c3h6 - W += c[27] * 54.092000; // c4h6 - W += c[28] * 43.089000; // nc3h7 - W += c[29] * 55.100000; // c4h7 - W += c[30] * 56.108000; // c4h8-1 - W += c[31] * 57.116000; // pc4h9 - W += c[32] * 57.072000; // ch3coch2 - W += c[33] * 58.080000; // c2h5cho - W += c[34] * 57.072000; // c2h5co - W += c[35] * 69.127000; // c5h9 - W += c[36] * 70.135000; // c5h10-1 - W += c[37] * 45.061000; // c2h5o - W += c[38] * 47.033000; // ch3o2 - W += c[39] * 48.041000; // ch3o2h - W += c[40] * 55.056000; // c2h3co - W += c[41] * 56.064000; // c2h3cho - W += c[42] * 57.072000; // c3h5o - W += c[43] * 71.099000; // c4h7o - W += c[44] * 121.112000; // c4h8ooh1-3o2 - W += c[45] * 89.114000; // c4h8ooh1-3 - W += c[46] * 89.114000; // pc4h9o2 - W += c[47] * 41.073000; // c3h5-a - W += c[48] * 39.057000; // c3h3 - W += c[49] * 38.049000; // c3h2 - W += c[50] * 14.027000; // ch2(s) - W += c[51] * 104.105000; // nc4ket13 - W += c[52] * 72.107000; // nc3h7cho - W += c[53] * 71.099000; // nc3h7co - W += c[54] * 71.099000; // c2h5coch2 - W += c[55] * 85.126000; // nc3h7coch2 - W += c[56] * 86.134000; // nc4h9cho - W += c[57] * 85.126000; // nc4h9co - W += c[58] * 100.205000; // nc7h16 - W += c[59] * 99.197000; // c7h15-1 - W += c[60] * 99.197000; // c7h15-2 - W += c[61] * 99.197000; // c7h15-3 - W += c[62] * 99.197000; // c7h15-4 - W += c[63] * 98.189000; // c7h14-2 - W += c[64] * 98.189000; // c7h14-3 - W += c[65] * 131.195000; // c7h15o2-1 - W += c[66] * 131.195000; // c7h15o2-2 - W += c[67] * 131.195000; // c7h15o2-3 - W += c[68] * 131.195000; // c7h15o2-4 - W += c[69] * 131.195000; // c7h14ooh1-3 - W += c[70] * 131.195000; // c7h14ooh2-3 - W += c[71] * 131.195000; // c7h14ooh2-4 - W += c[72] * 131.195000; // c7h14ooh3-2 - W += c[73] * 131.195000; // c7h14ooh3-4 - W += c[74] * 131.195000; // c7h14ooh3-5 - W += c[75] * 131.195000; // c7h14ooh4-2 - W += c[76] * 131.195000; // c7h14ooh4-3 - W += c[77] * 163.193000; // c7h14ooh1-3o2 - W += c[78] * 163.193000; // c7h14ooh2-4o2 - W += c[79] * 163.193000; // c7h14ooh3-5o2 - W += c[80] * 163.193000; // c7h14ooh4-2o2 - W += c[81] * 114.188000; // c7h14o1-3 - W += c[82] * 114.188000; // c7h14o2-4 - W += c[83] * 146.186000; // nc7ket13 - W += c[84] * 146.186000; // nc7ket24 - W += c[85] * 146.186000; // nc7ket35 - W += c[86] * 146.186000; // nc7ket42 - W += c[87] * 28.014000; // n2 - - for (int id = 0; id < 88; ++id) { - sumC += c[id]; - } - P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W -} - -// Compute rho = PW(x)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOX( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& rho) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 1.008000; // h - XW += x[1] * 2.016000; // h2 - XW += x[2] * 15.999000; // o - XW += x[3] * 31.998000; // o2 - XW += x[4] * 17.007000; // oh - XW += x[5] * 18.015000; // h2o - XW += x[6] * 28.010000; // co - XW += x[7] * 29.018000; // hco - XW += x[8] * 44.009000; // co2 - XW += x[9] * 15.035000; // ch3 - XW += x[10] * 16.043000; // ch4 - XW += x[11] * 33.006000; // ho2 - XW += x[12] * 34.014000; // h2o2 - XW += x[13] * 30.026000; // ch2o - XW += x[14] * 31.034000; // ch3o - XW += x[15] * 30.070000; // c2h6 - XW += x[16] * 28.054000; // c2h4 - XW += x[17] * 29.062000; // c2h5 - XW += x[18] * 26.038000; // c2h2 - XW += x[19] * 27.046000; // c2h3 - XW += x[20] * 42.037000; // ch2co - XW += x[21] * 41.029000; // hcco - XW += x[22] * 43.045000; // ch3co - XW += x[23] * 43.045000; // ch2cho - XW += x[24] * 44.053000; // ch3cho - XW += x[25] * 40.065000; // c3h4-a - XW += x[26] * 42.081000; // c3h6 - XW += x[27] * 54.092000; // c4h6 - XW += x[28] * 43.089000; // nc3h7 - XW += x[29] * 55.100000; // c4h7 - XW += x[30] * 56.108000; // c4h8-1 - XW += x[31] * 57.116000; // pc4h9 - XW += x[32] * 57.072000; // ch3coch2 - XW += x[33] * 58.080000; // c2h5cho - XW += x[34] * 57.072000; // c2h5co - XW += x[35] * 69.127000; // c5h9 - XW += x[36] * 70.135000; // c5h10-1 - XW += x[37] * 45.061000; // c2h5o - XW += x[38] * 47.033000; // ch3o2 - XW += x[39] * 48.041000; // ch3o2h - XW += x[40] * 55.056000; // c2h3co - XW += x[41] * 56.064000; // c2h3cho - XW += x[42] * 57.072000; // c3h5o - XW += x[43] * 71.099000; // c4h7o - XW += x[44] * 121.112000; // c4h8ooh1-3o2 - XW += x[45] * 89.114000; // c4h8ooh1-3 - XW += x[46] * 89.114000; // pc4h9o2 - XW += x[47] * 41.073000; // c3h5-a - XW += x[48] * 39.057000; // c3h3 - XW += x[49] * 38.049000; // c3h2 - XW += x[50] * 14.027000; // ch2(s) - XW += x[51] * 104.105000; // nc4ket13 - XW += x[52] * 72.107000; // nc3h7cho - XW += x[53] * 71.099000; // nc3h7co - XW += x[54] * 71.099000; // c2h5coch2 - XW += x[55] * 85.126000; // nc3h7coch2 - XW += x[56] * 86.134000; // nc4h9cho - XW += x[57] * 85.126000; // nc4h9co - XW += x[58] * 100.205000; // nc7h16 - XW += x[59] * 99.197000; // c7h15-1 - XW += x[60] * 99.197000; // c7h15-2 - XW += x[61] * 99.197000; // c7h15-3 - XW += x[62] * 99.197000; // c7h15-4 - XW += x[63] * 98.189000; // c7h14-2 - XW += x[64] * 98.189000; // c7h14-3 - XW += x[65] * 131.195000; // c7h15o2-1 - XW += x[66] * 131.195000; // c7h15o2-2 - XW += x[67] * 131.195000; // c7h15o2-3 - XW += x[68] * 131.195000; // c7h15o2-4 - XW += x[69] * 131.195000; // c7h14ooh1-3 - XW += x[70] * 131.195000; // c7h14ooh2-3 - XW += x[71] * 131.195000; // c7h14ooh2-4 - XW += x[72] * 131.195000; // c7h14ooh3-2 - XW += x[73] * 131.195000; // c7h14ooh3-4 - XW += x[74] * 131.195000; // c7h14ooh3-5 - XW += x[75] * 131.195000; // c7h14ooh4-2 - XW += x[76] * 131.195000; // c7h14ooh4-3 - XW += x[77] * 163.193000; // c7h14ooh1-3o2 - XW += x[78] * 163.193000; // c7h14ooh2-4o2 - XW += x[79] * 163.193000; // c7h14ooh3-5o2 - XW += x[80] * 163.193000; // c7h14ooh4-2o2 - XW += x[81] * 114.188000; // c7h14o1-3 - XW += x[82] * 114.188000; // c7h14o2-4 - XW += x[83] * 146.186000; // nc7ket13 - XW += x[84] * 146.186000; // nc7ket24 - XW += x[85] * 146.186000; // nc7ket35 - XW += x[86] * 146.186000; // nc7ket42 - XW += x[87] * 28.014000; // n2 - rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) -} - -// Compute rho = P*W(y)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOY( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& rho) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 88; i++) { - YOW += y[i] * imw(i); - } - - rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) -} - -// Compute rho = P*W(c)/(R*T) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOC( - const amrex::Real P, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& rho) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 1.008000; // h - W += c[1] * 2.016000; // h2 - W += c[2] * 15.999000; // o - W += c[3] * 31.998000; // o2 - W += c[4] * 17.007000; // oh - W += c[5] * 18.015000; // h2o - W += c[6] * 28.010000; // co - W += c[7] * 29.018000; // hco - W += c[8] * 44.009000; // co2 - W += c[9] * 15.035000; // ch3 - W += c[10] * 16.043000; // ch4 - W += c[11] * 33.006000; // ho2 - W += c[12] * 34.014000; // h2o2 - W += c[13] * 30.026000; // ch2o - W += c[14] * 31.034000; // ch3o - W += c[15] * 30.070000; // c2h6 - W += c[16] * 28.054000; // c2h4 - W += c[17] * 29.062000; // c2h5 - W += c[18] * 26.038000; // c2h2 - W += c[19] * 27.046000; // c2h3 - W += c[20] * 42.037000; // ch2co - W += c[21] * 41.029000; // hcco - W += c[22] * 43.045000; // ch3co - W += c[23] * 43.045000; // ch2cho - W += c[24] * 44.053000; // ch3cho - W += c[25] * 40.065000; // c3h4-a - W += c[26] * 42.081000; // c3h6 - W += c[27] * 54.092000; // c4h6 - W += c[28] * 43.089000; // nc3h7 - W += c[29] * 55.100000; // c4h7 - W += c[30] * 56.108000; // c4h8-1 - W += c[31] * 57.116000; // pc4h9 - W += c[32] * 57.072000; // ch3coch2 - W += c[33] * 58.080000; // c2h5cho - W += c[34] * 57.072000; // c2h5co - W += c[35] * 69.127000; // c5h9 - W += c[36] * 70.135000; // c5h10-1 - W += c[37] * 45.061000; // c2h5o - W += c[38] * 47.033000; // ch3o2 - W += c[39] * 48.041000; // ch3o2h - W += c[40] * 55.056000; // c2h3co - W += c[41] * 56.064000; // c2h3cho - W += c[42] * 57.072000; // c3h5o - W += c[43] * 71.099000; // c4h7o - W += c[44] * 121.112000; // c4h8ooh1-3o2 - W += c[45] * 89.114000; // c4h8ooh1-3 - W += c[46] * 89.114000; // pc4h9o2 - W += c[47] * 41.073000; // c3h5-a - W += c[48] * 39.057000; // c3h3 - W += c[49] * 38.049000; // c3h2 - W += c[50] * 14.027000; // ch2(s) - W += c[51] * 104.105000; // nc4ket13 - W += c[52] * 72.107000; // nc3h7cho - W += c[53] * 71.099000; // nc3h7co - W += c[54] * 71.099000; // c2h5coch2 - W += c[55] * 85.126000; // nc3h7coch2 - W += c[56] * 86.134000; // nc4h9cho - W += c[57] * 85.126000; // nc4h9co - W += c[58] * 100.205000; // nc7h16 - W += c[59] * 99.197000; // c7h15-1 - W += c[60] * 99.197000; // c7h15-2 - W += c[61] * 99.197000; // c7h15-3 - W += c[62] * 99.197000; // c7h15-4 - W += c[63] * 98.189000; // c7h14-2 - W += c[64] * 98.189000; // c7h14-3 - W += c[65] * 131.195000; // c7h15o2-1 - W += c[66] * 131.195000; // c7h15o2-2 - W += c[67] * 131.195000; // c7h15o2-3 - W += c[68] * 131.195000; // c7h15o2-4 - W += c[69] * 131.195000; // c7h14ooh1-3 - W += c[70] * 131.195000; // c7h14ooh2-3 - W += c[71] * 131.195000; // c7h14ooh2-4 - W += c[72] * 131.195000; // c7h14ooh3-2 - W += c[73] * 131.195000; // c7h14ooh3-4 - W += c[74] * 131.195000; // c7h14ooh3-5 - W += c[75] * 131.195000; // c7h14ooh4-2 - W += c[76] * 131.195000; // c7h14ooh4-3 - W += c[77] * 163.193000; // c7h14ooh1-3o2 - W += c[78] * 163.193000; // c7h14ooh2-4o2 - W += c[79] * 163.193000; // c7h14ooh3-5o2 - W += c[80] * 163.193000; // c7h14ooh4-2o2 - W += c[81] * 114.188000; // c7h14o1-3 - W += c[82] * 114.188000; // c7h14o2-4 - W += c[83] * 146.186000; // nc7ket13 - W += c[84] * 146.186000; // nc7ket24 - W += c[85] * 146.186000; // nc7ket35 - W += c[86] * 146.186000; // nc7ket42 - W += c[87] * 28.014000; // n2 - - for (int id = 0; id < 88; ++id) { - sumC += c[id]; - } - rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) -} - -// get molecular weight for all species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWT(amrex::Real wt[]) -{ - get_mw(wt); -} - -// given y[species]: mass fractions -// s mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWY(const amrex::Real y[], amrex::Real& wtm) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 88; i++) { - YOW += y[i] * imw(i); - } - - wtm = 1.0 / YOW; -} - -// given x[species]: mole fractions -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWX(const amrex::Real x[], amrex::Real& wtm) -{ - amrex::Real XW = 0; // see Eq 4 in CK Manual - XW += x[0] * 1.008000; // h - XW += x[1] * 2.016000; // h2 - XW += x[2] * 15.999000; // o - XW += x[3] * 31.998000; // o2 - XW += x[4] * 17.007000; // oh - XW += x[5] * 18.015000; // h2o - XW += x[6] * 28.010000; // co - XW += x[7] * 29.018000; // hco - XW += x[8] * 44.009000; // co2 - XW += x[9] * 15.035000; // ch3 - XW += x[10] * 16.043000; // ch4 - XW += x[11] * 33.006000; // ho2 - XW += x[12] * 34.014000; // h2o2 - XW += x[13] * 30.026000; // ch2o - XW += x[14] * 31.034000; // ch3o - XW += x[15] * 30.070000; // c2h6 - XW += x[16] * 28.054000; // c2h4 - XW += x[17] * 29.062000; // c2h5 - XW += x[18] * 26.038000; // c2h2 - XW += x[19] * 27.046000; // c2h3 - XW += x[20] * 42.037000; // ch2co - XW += x[21] * 41.029000; // hcco - XW += x[22] * 43.045000; // ch3co - XW += x[23] * 43.045000; // ch2cho - XW += x[24] * 44.053000; // ch3cho - XW += x[25] * 40.065000; // c3h4-a - XW += x[26] * 42.081000; // c3h6 - XW += x[27] * 54.092000; // c4h6 - XW += x[28] * 43.089000; // nc3h7 - XW += x[29] * 55.100000; // c4h7 - XW += x[30] * 56.108000; // c4h8-1 - XW += x[31] * 57.116000; // pc4h9 - XW += x[32] * 57.072000; // ch3coch2 - XW += x[33] * 58.080000; // c2h5cho - XW += x[34] * 57.072000; // c2h5co - XW += x[35] * 69.127000; // c5h9 - XW += x[36] * 70.135000; // c5h10-1 - XW += x[37] * 45.061000; // c2h5o - XW += x[38] * 47.033000; // ch3o2 - XW += x[39] * 48.041000; // ch3o2h - XW += x[40] * 55.056000; // c2h3co - XW += x[41] * 56.064000; // c2h3cho - XW += x[42] * 57.072000; // c3h5o - XW += x[43] * 71.099000; // c4h7o - XW += x[44] * 121.112000; // c4h8ooh1-3o2 - XW += x[45] * 89.114000; // c4h8ooh1-3 - XW += x[46] * 89.114000; // pc4h9o2 - XW += x[47] * 41.073000; // c3h5-a - XW += x[48] * 39.057000; // c3h3 - XW += x[49] * 38.049000; // c3h2 - XW += x[50] * 14.027000; // ch2(s) - XW += x[51] * 104.105000; // nc4ket13 - XW += x[52] * 72.107000; // nc3h7cho - XW += x[53] * 71.099000; // nc3h7co - XW += x[54] * 71.099000; // c2h5coch2 - XW += x[55] * 85.126000; // nc3h7coch2 - XW += x[56] * 86.134000; // nc4h9cho - XW += x[57] * 85.126000; // nc4h9co - XW += x[58] * 100.205000; // nc7h16 - XW += x[59] * 99.197000; // c7h15-1 - XW += x[60] * 99.197000; // c7h15-2 - XW += x[61] * 99.197000; // c7h15-3 - XW += x[62] * 99.197000; // c7h15-4 - XW += x[63] * 98.189000; // c7h14-2 - XW += x[64] * 98.189000; // c7h14-3 - XW += x[65] * 131.195000; // c7h15o2-1 - XW += x[66] * 131.195000; // c7h15o2-2 - XW += x[67] * 131.195000; // c7h15o2-3 - XW += x[68] * 131.195000; // c7h15o2-4 - XW += x[69] * 131.195000; // c7h14ooh1-3 - XW += x[70] * 131.195000; // c7h14ooh2-3 - XW += x[71] * 131.195000; // c7h14ooh2-4 - XW += x[72] * 131.195000; // c7h14ooh3-2 - XW += x[73] * 131.195000; // c7h14ooh3-4 - XW += x[74] * 131.195000; // c7h14ooh3-5 - XW += x[75] * 131.195000; // c7h14ooh4-2 - XW += x[76] * 131.195000; // c7h14ooh4-3 - XW += x[77] * 163.193000; // c7h14ooh1-3o2 - XW += x[78] * 163.193000; // c7h14ooh2-4o2 - XW += x[79] * 163.193000; // c7h14ooh3-5o2 - XW += x[80] * 163.193000; // c7h14ooh4-2o2 - XW += x[81] * 114.188000; // c7h14o1-3 - XW += x[82] * 114.188000; // c7h14o2-4 - XW += x[83] * 146.186000; // nc7ket13 - XW += x[84] * 146.186000; // nc7ket24 - XW += x[85] * 146.186000; // nc7ket35 - XW += x[86] * 146.186000; // nc7ket42 - XW += x[87] * 28.014000; // n2 - wtm = XW; -} - -// given c[species]: molar concentration -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWC(const amrex::Real c[], amrex::Real& wtm) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 1.008000; // h - W += c[1] * 2.016000; // h2 - W += c[2] * 15.999000; // o - W += c[3] * 31.998000; // o2 - W += c[4] * 17.007000; // oh - W += c[5] * 18.015000; // h2o - W += c[6] * 28.010000; // co - W += c[7] * 29.018000; // hco - W += c[8] * 44.009000; // co2 - W += c[9] * 15.035000; // ch3 - W += c[10] * 16.043000; // ch4 - W += c[11] * 33.006000; // ho2 - W += c[12] * 34.014000; // h2o2 - W += c[13] * 30.026000; // ch2o - W += c[14] * 31.034000; // ch3o - W += c[15] * 30.070000; // c2h6 - W += c[16] * 28.054000; // c2h4 - W += c[17] * 29.062000; // c2h5 - W += c[18] * 26.038000; // c2h2 - W += c[19] * 27.046000; // c2h3 - W += c[20] * 42.037000; // ch2co - W += c[21] * 41.029000; // hcco - W += c[22] * 43.045000; // ch3co - W += c[23] * 43.045000; // ch2cho - W += c[24] * 44.053000; // ch3cho - W += c[25] * 40.065000; // c3h4-a - W += c[26] * 42.081000; // c3h6 - W += c[27] * 54.092000; // c4h6 - W += c[28] * 43.089000; // nc3h7 - W += c[29] * 55.100000; // c4h7 - W += c[30] * 56.108000; // c4h8-1 - W += c[31] * 57.116000; // pc4h9 - W += c[32] * 57.072000; // ch3coch2 - W += c[33] * 58.080000; // c2h5cho - W += c[34] * 57.072000; // c2h5co - W += c[35] * 69.127000; // c5h9 - W += c[36] * 70.135000; // c5h10-1 - W += c[37] * 45.061000; // c2h5o - W += c[38] * 47.033000; // ch3o2 - W += c[39] * 48.041000; // ch3o2h - W += c[40] * 55.056000; // c2h3co - W += c[41] * 56.064000; // c2h3cho - W += c[42] * 57.072000; // c3h5o - W += c[43] * 71.099000; // c4h7o - W += c[44] * 121.112000; // c4h8ooh1-3o2 - W += c[45] * 89.114000; // c4h8ooh1-3 - W += c[46] * 89.114000; // pc4h9o2 - W += c[47] * 41.073000; // c3h5-a - W += c[48] * 39.057000; // c3h3 - W += c[49] * 38.049000; // c3h2 - W += c[50] * 14.027000; // ch2(s) - W += c[51] * 104.105000; // nc4ket13 - W += c[52] * 72.107000; // nc3h7cho - W += c[53] * 71.099000; // nc3h7co - W += c[54] * 71.099000; // c2h5coch2 - W += c[55] * 85.126000; // nc3h7coch2 - W += c[56] * 86.134000; // nc4h9cho - W += c[57] * 85.126000; // nc4h9co - W += c[58] * 100.205000; // nc7h16 - W += c[59] * 99.197000; // c7h15-1 - W += c[60] * 99.197000; // c7h15-2 - W += c[61] * 99.197000; // c7h15-3 - W += c[62] * 99.197000; // c7h15-4 - W += c[63] * 98.189000; // c7h14-2 - W += c[64] * 98.189000; // c7h14-3 - W += c[65] * 131.195000; // c7h15o2-1 - W += c[66] * 131.195000; // c7h15o2-2 - W += c[67] * 131.195000; // c7h15o2-3 - W += c[68] * 131.195000; // c7h15o2-4 - W += c[69] * 131.195000; // c7h14ooh1-3 - W += c[70] * 131.195000; // c7h14ooh2-3 - W += c[71] * 131.195000; // c7h14ooh2-4 - W += c[72] * 131.195000; // c7h14ooh3-2 - W += c[73] * 131.195000; // c7h14ooh3-4 - W += c[74] * 131.195000; // c7h14ooh3-5 - W += c[75] * 131.195000; // c7h14ooh4-2 - W += c[76] * 131.195000; // c7h14ooh4-3 - W += c[77] * 163.193000; // c7h14ooh1-3o2 - W += c[78] * 163.193000; // c7h14ooh2-4o2 - W += c[79] * 163.193000; // c7h14ooh3-5o2 - W += c[80] * 163.193000; // c7h14ooh4-2o2 - W += c[81] * 114.188000; // c7h14o1-3 - W += c[82] * 114.188000; // c7h14o2-4 - W += c[83] * 146.186000; // nc7ket13 - W += c[84] * 146.186000; // nc7ket24 - W += c[85] * 146.186000; // nc7ket35 - W += c[86] * 146.186000; // nc7ket42 - W += c[87] * 28.014000; // n2 - - for (int id = 0; id < 88; ++id) { - sumC += c[id]; - } - // CK provides no guard against division by zero - wtm = W / sumC; -} - -// get Cp/R as a function of T -// for all species (Eq 19) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPOR(const amrex::Real T, amrex::Real cpor[]) -{ - cp_R(cpor, T); -} - -// get H/RT as a function of T -// for all species (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHORT(const amrex::Real T, amrex::Real hort[]) -{ - speciesEnthalpy(hort, T); -} - -// get S/R as a function of T -// for all species (Eq 21) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSOR(const amrex::Real T, amrex::Real sor[]) -{ - speciesEntropy(sor, T); -} - -// convert y[species] (mass fracs) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTX(const amrex::Real y[], amrex::Real x[]) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 88; i++) { - YOW += y[i] * imw(i); - } - - amrex::Real YOWINV = 1.0 / YOW; - - for (int i = 0; i < 88; i++) { - x[i] = y[i] * imw(i) * YOWINV; - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real c[]) -{ - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 88; i++) { - c[i] = y[i] * imw(i); - } - for (int i = 0; i < 88; i++) { - YOW += c[i]; - } - - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // Now compute conversion - - for (int i = 0; i < 88; i++) { - c[i] = PWORT * y[i] * imw(i); - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCR( - const amrex::Real rho, - amrex::Real /*T*/, - const amrex::Real y[], - amrex::Real c[]) -{ - - for (int i = 0; i < 88; i++) { - c[i] = rho * y[i] * imw(i); - } -} - -// convert x[species] (mole fracs) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTY(const amrex::Real x[], amrex::Real y[]) -{ - amrex::Real XW = 0; // See Eq 4, 9 in CK Manual - // Compute mean molecular wt first - XW += x[0] * 1.008000; // h - XW += x[1] * 2.016000; // h2 - XW += x[2] * 15.999000; // o - XW += x[3] * 31.998000; // o2 - XW += x[4] * 17.007000; // oh - XW += x[5] * 18.015000; // h2o - XW += x[6] * 28.010000; // co - XW += x[7] * 29.018000; // hco - XW += x[8] * 44.009000; // co2 - XW += x[9] * 15.035000; // ch3 - XW += x[10] * 16.043000; // ch4 - XW += x[11] * 33.006000; // ho2 - XW += x[12] * 34.014000; // h2o2 - XW += x[13] * 30.026000; // ch2o - XW += x[14] * 31.034000; // ch3o - XW += x[15] * 30.070000; // c2h6 - XW += x[16] * 28.054000; // c2h4 - XW += x[17] * 29.062000; // c2h5 - XW += x[18] * 26.038000; // c2h2 - XW += x[19] * 27.046000; // c2h3 - XW += x[20] * 42.037000; // ch2co - XW += x[21] * 41.029000; // hcco - XW += x[22] * 43.045000; // ch3co - XW += x[23] * 43.045000; // ch2cho - XW += x[24] * 44.053000; // ch3cho - XW += x[25] * 40.065000; // c3h4-a - XW += x[26] * 42.081000; // c3h6 - XW += x[27] * 54.092000; // c4h6 - XW += x[28] * 43.089000; // nc3h7 - XW += x[29] * 55.100000; // c4h7 - XW += x[30] * 56.108000; // c4h8-1 - XW += x[31] * 57.116000; // pc4h9 - XW += x[32] * 57.072000; // ch3coch2 - XW += x[33] * 58.080000; // c2h5cho - XW += x[34] * 57.072000; // c2h5co - XW += x[35] * 69.127000; // c5h9 - XW += x[36] * 70.135000; // c5h10-1 - XW += x[37] * 45.061000; // c2h5o - XW += x[38] * 47.033000; // ch3o2 - XW += x[39] * 48.041000; // ch3o2h - XW += x[40] * 55.056000; // c2h3co - XW += x[41] * 56.064000; // c2h3cho - XW += x[42] * 57.072000; // c3h5o - XW += x[43] * 71.099000; // c4h7o - XW += x[44] * 121.112000; // c4h8ooh1-3o2 - XW += x[45] * 89.114000; // c4h8ooh1-3 - XW += x[46] * 89.114000; // pc4h9o2 - XW += x[47] * 41.073000; // c3h5-a - XW += x[48] * 39.057000; // c3h3 - XW += x[49] * 38.049000; // c3h2 - XW += x[50] * 14.027000; // ch2(s) - XW += x[51] * 104.105000; // nc4ket13 - XW += x[52] * 72.107000; // nc3h7cho - XW += x[53] * 71.099000; // nc3h7co - XW += x[54] * 71.099000; // c2h5coch2 - XW += x[55] * 85.126000; // nc3h7coch2 - XW += x[56] * 86.134000; // nc4h9cho - XW += x[57] * 85.126000; // nc4h9co - XW += x[58] * 100.205000; // nc7h16 - XW += x[59] * 99.197000; // c7h15-1 - XW += x[60] * 99.197000; // c7h15-2 - XW += x[61] * 99.197000; // c7h15-3 - XW += x[62] * 99.197000; // c7h15-4 - XW += x[63] * 98.189000; // c7h14-2 - XW += x[64] * 98.189000; // c7h14-3 - XW += x[65] * 131.195000; // c7h15o2-1 - XW += x[66] * 131.195000; // c7h15o2-2 - XW += x[67] * 131.195000; // c7h15o2-3 - XW += x[68] * 131.195000; // c7h15o2-4 - XW += x[69] * 131.195000; // c7h14ooh1-3 - XW += x[70] * 131.195000; // c7h14ooh2-3 - XW += x[71] * 131.195000; // c7h14ooh2-4 - XW += x[72] * 131.195000; // c7h14ooh3-2 - XW += x[73] * 131.195000; // c7h14ooh3-4 - XW += x[74] * 131.195000; // c7h14ooh3-5 - XW += x[75] * 131.195000; // c7h14ooh4-2 - XW += x[76] * 131.195000; // c7h14ooh4-3 - XW += x[77] * 163.193000; // c7h14ooh1-3o2 - XW += x[78] * 163.193000; // c7h14ooh2-4o2 - XW += x[79] * 163.193000; // c7h14ooh3-5o2 - XW += x[80] * 163.193000; // c7h14ooh4-2o2 - XW += x[81] * 114.188000; // c7h14o1-3 - XW += x[82] * 114.188000; // c7h14o2-4 - XW += x[83] * 146.186000; // nc7ket13 - XW += x[84] * 146.186000; // nc7ket24 - XW += x[85] * 146.186000; // nc7ket35 - XW += x[86] * 146.186000; // nc7ket42 - XW += x[87] * 28.014000; // n2 - // Now compute conversion - amrex::Real XWinv = 1.0 / XW; - y[0] = x[0] * 1.008000 * XWinv; - y[1] = x[1] * 2.016000 * XWinv; - y[2] = x[2] * 15.999000 * XWinv; - y[3] = x[3] * 31.998000 * XWinv; - y[4] = x[4] * 17.007000 * XWinv; - y[5] = x[5] * 18.015000 * XWinv; - y[6] = x[6] * 28.010000 * XWinv; - y[7] = x[7] * 29.018000 * XWinv; - y[8] = x[8] * 44.009000 * XWinv; - y[9] = x[9] * 15.035000 * XWinv; - y[10] = x[10] * 16.043000 * XWinv; - y[11] = x[11] * 33.006000 * XWinv; - y[12] = x[12] * 34.014000 * XWinv; - y[13] = x[13] * 30.026000 * XWinv; - y[14] = x[14] * 31.034000 * XWinv; - y[15] = x[15] * 30.070000 * XWinv; - y[16] = x[16] * 28.054000 * XWinv; - y[17] = x[17] * 29.062000 * XWinv; - y[18] = x[18] * 26.038000 * XWinv; - y[19] = x[19] * 27.046000 * XWinv; - y[20] = x[20] * 42.037000 * XWinv; - y[21] = x[21] * 41.029000 * XWinv; - y[22] = x[22] * 43.045000 * XWinv; - y[23] = x[23] * 43.045000 * XWinv; - y[24] = x[24] * 44.053000 * XWinv; - y[25] = x[25] * 40.065000 * XWinv; - y[26] = x[26] * 42.081000 * XWinv; - y[27] = x[27] * 54.092000 * XWinv; - y[28] = x[28] * 43.089000 * XWinv; - y[29] = x[29] * 55.100000 * XWinv; - y[30] = x[30] * 56.108000 * XWinv; - y[31] = x[31] * 57.116000 * XWinv; - y[32] = x[32] * 57.072000 * XWinv; - y[33] = x[33] * 58.080000 * XWinv; - y[34] = x[34] * 57.072000 * XWinv; - y[35] = x[35] * 69.127000 * XWinv; - y[36] = x[36] * 70.135000 * XWinv; - y[37] = x[37] * 45.061000 * XWinv; - y[38] = x[38] * 47.033000 * XWinv; - y[39] = x[39] * 48.041000 * XWinv; - y[40] = x[40] * 55.056000 * XWinv; - y[41] = x[41] * 56.064000 * XWinv; - y[42] = x[42] * 57.072000 * XWinv; - y[43] = x[43] * 71.099000 * XWinv; - y[44] = x[44] * 121.112000 * XWinv; - y[45] = x[45] * 89.114000 * XWinv; - y[46] = x[46] * 89.114000 * XWinv; - y[47] = x[47] * 41.073000 * XWinv; - y[48] = x[48] * 39.057000 * XWinv; - y[49] = x[49] * 38.049000 * XWinv; - y[50] = x[50] * 14.027000 * XWinv; - y[51] = x[51] * 104.105000 * XWinv; - y[52] = x[52] * 72.107000 * XWinv; - y[53] = x[53] * 71.099000 * XWinv; - y[54] = x[54] * 71.099000 * XWinv; - y[55] = x[55] * 85.126000 * XWinv; - y[56] = x[56] * 86.134000 * XWinv; - y[57] = x[57] * 85.126000 * XWinv; - y[58] = x[58] * 100.205000 * XWinv; - y[59] = x[59] * 99.197000 * XWinv; - y[60] = x[60] * 99.197000 * XWinv; - y[61] = x[61] * 99.197000 * XWinv; - y[62] = x[62] * 99.197000 * XWinv; - y[63] = x[63] * 98.189000 * XWinv; - y[64] = x[64] * 98.189000 * XWinv; - y[65] = x[65] * 131.195000 * XWinv; - y[66] = x[66] * 131.195000 * XWinv; - y[67] = x[67] * 131.195000 * XWinv; - y[68] = x[68] * 131.195000 * XWinv; - y[69] = x[69] * 131.195000 * XWinv; - y[70] = x[70] * 131.195000 * XWinv; - y[71] = x[71] * 131.195000 * XWinv; - y[72] = x[72] * 131.195000 * XWinv; - y[73] = x[73] * 131.195000 * XWinv; - y[74] = x[74] * 131.195000 * XWinv; - y[75] = x[75] * 131.195000 * XWinv; - y[76] = x[76] * 131.195000 * XWinv; - y[77] = x[77] * 163.193000 * XWinv; - y[78] = x[78] * 163.193000 * XWinv; - y[79] = x[79] * 163.193000 * XWinv; - y[80] = x[80] * 163.193000 * XWinv; - y[81] = x[81] * 114.188000 * XWinv; - y[82] = x[82] * 114.188000 * XWinv; - y[83] = x[83] * 146.186000 * XWinv; - y[84] = x[84] * 146.186000 * XWinv; - y[85] = x[85] * 146.186000 * XWinv; - y[86] = x[86] * 146.186000 * XWinv; - y[87] = x[87] * 28.014000 * XWinv; -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT - - // Compute conversion, see Eq 10 - for (int id = 0; id < 88; ++id) { - c[id] = x[id] * PORT; - } -} - -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCR( - const amrex::Real rho, - const amrex::Real /*T*/, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 1.008000; // h - XW += x[1] * 2.016000; // h2 - XW += x[2] * 15.999000; // o - XW += x[3] * 31.998000; // o2 - XW += x[4] * 17.007000; // oh - XW += x[5] * 18.015000; // h2o - XW += x[6] * 28.010000; // co - XW += x[7] * 29.018000; // hco - XW += x[8] * 44.009000; // co2 - XW += x[9] * 15.035000; // ch3 - XW += x[10] * 16.043000; // ch4 - XW += x[11] * 33.006000; // ho2 - XW += x[12] * 34.014000; // h2o2 - XW += x[13] * 30.026000; // ch2o - XW += x[14] * 31.034000; // ch3o - XW += x[15] * 30.070000; // c2h6 - XW += x[16] * 28.054000; // c2h4 - XW += x[17] * 29.062000; // c2h5 - XW += x[18] * 26.038000; // c2h2 - XW += x[19] * 27.046000; // c2h3 - XW += x[20] * 42.037000; // ch2co - XW += x[21] * 41.029000; // hcco - XW += x[22] * 43.045000; // ch3co - XW += x[23] * 43.045000; // ch2cho - XW += x[24] * 44.053000; // ch3cho - XW += x[25] * 40.065000; // c3h4-a - XW += x[26] * 42.081000; // c3h6 - XW += x[27] * 54.092000; // c4h6 - XW += x[28] * 43.089000; // nc3h7 - XW += x[29] * 55.100000; // c4h7 - XW += x[30] * 56.108000; // c4h8-1 - XW += x[31] * 57.116000; // pc4h9 - XW += x[32] * 57.072000; // ch3coch2 - XW += x[33] * 58.080000; // c2h5cho - XW += x[34] * 57.072000; // c2h5co - XW += x[35] * 69.127000; // c5h9 - XW += x[36] * 70.135000; // c5h10-1 - XW += x[37] * 45.061000; // c2h5o - XW += x[38] * 47.033000; // ch3o2 - XW += x[39] * 48.041000; // ch3o2h - XW += x[40] * 55.056000; // c2h3co - XW += x[41] * 56.064000; // c2h3cho - XW += x[42] * 57.072000; // c3h5o - XW += x[43] * 71.099000; // c4h7o - XW += x[44] * 121.112000; // c4h8ooh1-3o2 - XW += x[45] * 89.114000; // c4h8ooh1-3 - XW += x[46] * 89.114000; // pc4h9o2 - XW += x[47] * 41.073000; // c3h5-a - XW += x[48] * 39.057000; // c3h3 - XW += x[49] * 38.049000; // c3h2 - XW += x[50] * 14.027000; // ch2(s) - XW += x[51] * 104.105000; // nc4ket13 - XW += x[52] * 72.107000; // nc3h7cho - XW += x[53] * 71.099000; // nc3h7co - XW += x[54] * 71.099000; // c2h5coch2 - XW += x[55] * 85.126000; // nc3h7coch2 - XW += x[56] * 86.134000; // nc4h9cho - XW += x[57] * 85.126000; // nc4h9co - XW += x[58] * 100.205000; // nc7h16 - XW += x[59] * 99.197000; // c7h15-1 - XW += x[60] * 99.197000; // c7h15-2 - XW += x[61] * 99.197000; // c7h15-3 - XW += x[62] * 99.197000; // c7h15-4 - XW += x[63] * 98.189000; // c7h14-2 - XW += x[64] * 98.189000; // c7h14-3 - XW += x[65] * 131.195000; // c7h15o2-1 - XW += x[66] * 131.195000; // c7h15o2-2 - XW += x[67] * 131.195000; // c7h15o2-3 - XW += x[68] * 131.195000; // c7h15o2-4 - XW += x[69] * 131.195000; // c7h14ooh1-3 - XW += x[70] * 131.195000; // c7h14ooh2-3 - XW += x[71] * 131.195000; // c7h14ooh2-4 - XW += x[72] * 131.195000; // c7h14ooh3-2 - XW += x[73] * 131.195000; // c7h14ooh3-4 - XW += x[74] * 131.195000; // c7h14ooh3-5 - XW += x[75] * 131.195000; // c7h14ooh4-2 - XW += x[76] * 131.195000; // c7h14ooh4-3 - XW += x[77] * 163.193000; // c7h14ooh1-3o2 - XW += x[78] * 163.193000; // c7h14ooh2-4o2 - XW += x[79] * 163.193000; // c7h14ooh3-5o2 - XW += x[80] * 163.193000; // c7h14ooh4-2o2 - XW += x[81] * 114.188000; // c7h14o1-3 - XW += x[82] * 114.188000; // c7h14o2-4 - XW += x[83] * 146.186000; // nc7ket13 - XW += x[84] * 146.186000; // nc7ket24 - XW += x[85] * 146.186000; // nc7ket35 - XW += x[86] * 146.186000; // nc7ket42 - XW += x[87] * 28.014000; // n2 - ROW = rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 88; ++id) { - c[id] = x[id] * ROW; - } -} - -// convert c[species] (molar conc) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTX(const amrex::Real c[], amrex::Real x[]) -{ - amrex::Real sumC = 0; - - // compute sum of c - for (int id = 0; id < 88; ++id) { - sumC += c[id]; - } - - // See Eq 13 - amrex::Real sumCinv = 1.0 / sumC; - for (int id = 0; id < 88; ++id) { - x[id] = c[id] * sumCinv; - } -} - -// convert c[species] (molar conc) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTY(const amrex::Real c[], amrex::Real y[]) -{ - amrex::Real CW = 0; // See Eq 12 in CK Manual - // compute denominator in eq 12 first - CW += c[0] * 1.008000; // h - CW += c[1] * 2.016000; // h2 - CW += c[2] * 15.999000; // o - CW += c[3] * 31.998000; // o2 - CW += c[4] * 17.007000; // oh - CW += c[5] * 18.015000; // h2o - CW += c[6] * 28.010000; // co - CW += c[7] * 29.018000; // hco - CW += c[8] * 44.009000; // co2 - CW += c[9] * 15.035000; // ch3 - CW += c[10] * 16.043000; // ch4 - CW += c[11] * 33.006000; // ho2 - CW += c[12] * 34.014000; // h2o2 - CW += c[13] * 30.026000; // ch2o - CW += c[14] * 31.034000; // ch3o - CW += c[15] * 30.070000; // c2h6 - CW += c[16] * 28.054000; // c2h4 - CW += c[17] * 29.062000; // c2h5 - CW += c[18] * 26.038000; // c2h2 - CW += c[19] * 27.046000; // c2h3 - CW += c[20] * 42.037000; // ch2co - CW += c[21] * 41.029000; // hcco - CW += c[22] * 43.045000; // ch3co - CW += c[23] * 43.045000; // ch2cho - CW += c[24] * 44.053000; // ch3cho - CW += c[25] * 40.065000; // c3h4-a - CW += c[26] * 42.081000; // c3h6 - CW += c[27] * 54.092000; // c4h6 - CW += c[28] * 43.089000; // nc3h7 - CW += c[29] * 55.100000; // c4h7 - CW += c[30] * 56.108000; // c4h8-1 - CW += c[31] * 57.116000; // pc4h9 - CW += c[32] * 57.072000; // ch3coch2 - CW += c[33] * 58.080000; // c2h5cho - CW += c[34] * 57.072000; // c2h5co - CW += c[35] * 69.127000; // c5h9 - CW += c[36] * 70.135000; // c5h10-1 - CW += c[37] * 45.061000; // c2h5o - CW += c[38] * 47.033000; // ch3o2 - CW += c[39] * 48.041000; // ch3o2h - CW += c[40] * 55.056000; // c2h3co - CW += c[41] * 56.064000; // c2h3cho - CW += c[42] * 57.072000; // c3h5o - CW += c[43] * 71.099000; // c4h7o - CW += c[44] * 121.112000; // c4h8ooh1-3o2 - CW += c[45] * 89.114000; // c4h8ooh1-3 - CW += c[46] * 89.114000; // pc4h9o2 - CW += c[47] * 41.073000; // c3h5-a - CW += c[48] * 39.057000; // c3h3 - CW += c[49] * 38.049000; // c3h2 - CW += c[50] * 14.027000; // ch2(s) - CW += c[51] * 104.105000; // nc4ket13 - CW += c[52] * 72.107000; // nc3h7cho - CW += c[53] * 71.099000; // nc3h7co - CW += c[54] * 71.099000; // c2h5coch2 - CW += c[55] * 85.126000; // nc3h7coch2 - CW += c[56] * 86.134000; // nc4h9cho - CW += c[57] * 85.126000; // nc4h9co - CW += c[58] * 100.205000; // nc7h16 - CW += c[59] * 99.197000; // c7h15-1 - CW += c[60] * 99.197000; // c7h15-2 - CW += c[61] * 99.197000; // c7h15-3 - CW += c[62] * 99.197000; // c7h15-4 - CW += c[63] * 98.189000; // c7h14-2 - CW += c[64] * 98.189000; // c7h14-3 - CW += c[65] * 131.195000; // c7h15o2-1 - CW += c[66] * 131.195000; // c7h15o2-2 - CW += c[67] * 131.195000; // c7h15o2-3 - CW += c[68] * 131.195000; // c7h15o2-4 - CW += c[69] * 131.195000; // c7h14ooh1-3 - CW += c[70] * 131.195000; // c7h14ooh2-3 - CW += c[71] * 131.195000; // c7h14ooh2-4 - CW += c[72] * 131.195000; // c7h14ooh3-2 - CW += c[73] * 131.195000; // c7h14ooh3-4 - CW += c[74] * 131.195000; // c7h14ooh3-5 - CW += c[75] * 131.195000; // c7h14ooh4-2 - CW += c[76] * 131.195000; // c7h14ooh4-3 - CW += c[77] * 163.193000; // c7h14ooh1-3o2 - CW += c[78] * 163.193000; // c7h14ooh2-4o2 - CW += c[79] * 163.193000; // c7h14ooh3-5o2 - CW += c[80] * 163.193000; // c7h14ooh4-2o2 - CW += c[81] * 114.188000; // c7h14o1-3 - CW += c[82] * 114.188000; // c7h14o2-4 - CW += c[83] * 146.186000; // nc7ket13 - CW += c[84] * 146.186000; // nc7ket24 - CW += c[85] * 146.186000; // nc7ket35 - CW += c[86] * 146.186000; // nc7ket42 - CW += c[87] * 28.014000; // n2 - // Now compute conversion - amrex::Real CWinv = 1.0 / CW; - y[0] = c[0] * 1.008000 * CWinv; - y[1] = c[1] * 2.016000 * CWinv; - y[2] = c[2] * 15.999000 * CWinv; - y[3] = c[3] * 31.998000 * CWinv; - y[4] = c[4] * 17.007000 * CWinv; - y[5] = c[5] * 18.015000 * CWinv; - y[6] = c[6] * 28.010000 * CWinv; - y[7] = c[7] * 29.018000 * CWinv; - y[8] = c[8] * 44.009000 * CWinv; - y[9] = c[9] * 15.035000 * CWinv; - y[10] = c[10] * 16.043000 * CWinv; - y[11] = c[11] * 33.006000 * CWinv; - y[12] = c[12] * 34.014000 * CWinv; - y[13] = c[13] * 30.026000 * CWinv; - y[14] = c[14] * 31.034000 * CWinv; - y[15] = c[15] * 30.070000 * CWinv; - y[16] = c[16] * 28.054000 * CWinv; - y[17] = c[17] * 29.062000 * CWinv; - y[18] = c[18] * 26.038000 * CWinv; - y[19] = c[19] * 27.046000 * CWinv; - y[20] = c[20] * 42.037000 * CWinv; - y[21] = c[21] * 41.029000 * CWinv; - y[22] = c[22] * 43.045000 * CWinv; - y[23] = c[23] * 43.045000 * CWinv; - y[24] = c[24] * 44.053000 * CWinv; - y[25] = c[25] * 40.065000 * CWinv; - y[26] = c[26] * 42.081000 * CWinv; - y[27] = c[27] * 54.092000 * CWinv; - y[28] = c[28] * 43.089000 * CWinv; - y[29] = c[29] * 55.100000 * CWinv; - y[30] = c[30] * 56.108000 * CWinv; - y[31] = c[31] * 57.116000 * CWinv; - y[32] = c[32] * 57.072000 * CWinv; - y[33] = c[33] * 58.080000 * CWinv; - y[34] = c[34] * 57.072000 * CWinv; - y[35] = c[35] * 69.127000 * CWinv; - y[36] = c[36] * 70.135000 * CWinv; - y[37] = c[37] * 45.061000 * CWinv; - y[38] = c[38] * 47.033000 * CWinv; - y[39] = c[39] * 48.041000 * CWinv; - y[40] = c[40] * 55.056000 * CWinv; - y[41] = c[41] * 56.064000 * CWinv; - y[42] = c[42] * 57.072000 * CWinv; - y[43] = c[43] * 71.099000 * CWinv; - y[44] = c[44] * 121.112000 * CWinv; - y[45] = c[45] * 89.114000 * CWinv; - y[46] = c[46] * 89.114000 * CWinv; - y[47] = c[47] * 41.073000 * CWinv; - y[48] = c[48] * 39.057000 * CWinv; - y[49] = c[49] * 38.049000 * CWinv; - y[50] = c[50] * 14.027000 * CWinv; - y[51] = c[51] * 104.105000 * CWinv; - y[52] = c[52] * 72.107000 * CWinv; - y[53] = c[53] * 71.099000 * CWinv; - y[54] = c[54] * 71.099000 * CWinv; - y[55] = c[55] * 85.126000 * CWinv; - y[56] = c[56] * 86.134000 * CWinv; - y[57] = c[57] * 85.126000 * CWinv; - y[58] = c[58] * 100.205000 * CWinv; - y[59] = c[59] * 99.197000 * CWinv; - y[60] = c[60] * 99.197000 * CWinv; - y[61] = c[61] * 99.197000 * CWinv; - y[62] = c[62] * 99.197000 * CWinv; - y[63] = c[63] * 98.189000 * CWinv; - y[64] = c[64] * 98.189000 * CWinv; - y[65] = c[65] * 131.195000 * CWinv; - y[66] = c[66] * 131.195000 * CWinv; - y[67] = c[67] * 131.195000 * CWinv; - y[68] = c[68] * 131.195000 * CWinv; - y[69] = c[69] * 131.195000 * CWinv; - y[70] = c[70] * 131.195000 * CWinv; - y[71] = c[71] * 131.195000 * CWinv; - y[72] = c[72] * 131.195000 * CWinv; - y[73] = c[73] * 131.195000 * CWinv; - y[74] = c[74] * 131.195000 * CWinv; - y[75] = c[75] * 131.195000 * CWinv; - y[76] = c[76] * 131.195000 * CWinv; - y[77] = c[77] * 163.193000 * CWinv; - y[78] = c[78] * 163.193000 * CWinv; - y[79] = c[79] * 163.193000 * CWinv; - y[80] = c[80] * 163.193000 * CWinv; - y[81] = c[81] * 114.188000 * CWinv; - y[82] = c[82] * 114.188000 * CWinv; - y[83] = c[83] * 146.186000 * CWinv; - y[84] = c[84] * 146.186000 * CWinv; - y[85] = c[85] * 146.186000 * CWinv; - y[86] = c[86] * 146.186000 * CWinv; - y[87] = c[87] * 28.014000 * CWinv; -} - -// get specific heat at constant volume as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVML(const amrex::Real T, amrex::Real cvml[]) -{ - cv_R(cvml, T); - - // convert to chemkin units - for (int id = 0; id < 88; ++id) { - cvml[id] *= 8.31446261815324e+07; - } -} - -// get specific heat at constant pressure as a -// function of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPML(const amrex::Real T, amrex::Real cpml[]) -{ - cp_R(cpml, T); - - // convert to chemkin units - for (int id = 0; id < 88; ++id) { - cpml[id] *= 8.31446261815324e+07; - } -} - -// get internal energy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUML(const amrex::Real T, amrex::Real uml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); - - // convert to chemkin units - for (int id = 0; id < 88; ++id) { - uml[id] *= RT; - } -} - -// get enthalpy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHML(const amrex::Real T, amrex::Real hml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); - - // convert to chemkin units - for (int id = 0; id < 88; ++id) { - hml[id] *= RT; - } -} - -// Returns the standard-state entropies in molar units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSML(const amrex::Real T, amrex::Real sml[]) -{ - speciesEntropy(sml, T); - - // convert to chemkin units - for (int id = 0; id < 88; ++id) { - sml[id] *= 8.31446261815324e+07; - } -} - -// Returns the specific heats at constant volume -// in mass units (Eq. 29) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVMS(const amrex::Real T, amrex::Real cvms[]) -{ - cv_R(cvms, T); - // multiply by R/molecularweight - cvms[0] *= 8.248474819596468e+07; // h - cvms[1] *= 4.124237409798234e+07; // h2 - cvms[2] *= 5.196863940342046e+06; // o - cvms[3] *= 2.598431970171023e+06; // o2 - cvms[4] *= 4.888847308845322e+06; // oh - cvms[5] *= 4.615299815794193e+06; // h2o - cvms[6] *= 2.968390795484913e+06; // co - cvms[7] *= 2.865277627042952e+06; // hco - cvms[8] *= 1.889264154639560e+06; // co2 - cvms[9] *= 5.530071578419182e+06; // ch3 - cvms[10] *= 5.182610869633635e+06; // ch4 - cvms[11] *= 2.519076112874398e+06; // ho2 - cvms[12] *= 2.444423654422661e+06; // h2o2 - cvms[13] *= 2.769087663409458e+06; // ch2o - cvms[14] *= 2.679146297013998e+06; // ch3o - cvms[15] *= 2.765035789209591e+06; // c2h6 - cvms[16] *= 2.963735160103101e+06; // c2h4 - cvms[17] *= 2.860939583701480e+06; // c2h5 - cvms[18] *= 3.193203248388218e+06; // c2h2 - cvms[19] *= 3.074193085170909e+06; // c2h3 - cvms[20] *= 1.977891528451897e+06; // ch2co - cvms[21] *= 2.026484344769124e+06; // hcco - cvms[22] *= 1.931574542491170e+06; // ch3co - cvms[23] *= 1.931574542491170e+06; // ch2cho - cvms[24] *= 1.887377163451579e+06; // ch3cho - cvms[25] *= 2.075243384039246e+06; // c3h4-a - cvms[26] *= 1.975823440068734e+06; // c3h6 - cvms[27] *= 1.537096542585454e+06; // c4h6 - cvms[28] *= 1.929602130045543e+06; // nc3h7 - cvms[29] *= 1.508976881697503e+06; // c4h7 - cvms[30] *= 1.481867580051551e+06; // c4h8-1 - cvms[31] *= 1.455715144294635e+06; // pc4h9 - cvms[32] *= 1.456837436598199e+06; // ch3coch2 - cvms[33] *= 1.431553481086990e+06; // c2h5cho - cvms[34] *= 1.456837436598199e+06; // c2h5co - cvms[35] *= 1.202780768462864e+06; // c5h9 - cvms[36] *= 1.185494064041241e+06; // c5h10-1 - cvms[37] *= 1.845157146568705e+06; // c2h5o - cvms[38] *= 1.767793382976472e+06; // ch3o2 - cvms[39] *= 1.730701404665440e+06; // ch3o2h - cvms[40] *= 1.510182835322806e+06; // c2h3co - cvms[41] *= 1.483030575441146e+06; // c2h3cho - cvms[42] *= 1.456837436598199e+06; // c3h5o - cvms[43] *= 1.169420472602040e+06; // c4h7o - cvms[44] *= 6.865102234422056e+05; // c4h8ooh1-3o2 - cvms[45] *= 9.330141861159009e+05; // c4h8ooh1-3 - cvms[46] *= 9.330141861159009e+05; // pc4h9o2 - cvms[47] *= 2.024313446340233e+06; // c3h5-a - cvms[48] *= 2.128802165592145e+06; // c3h3 - cvms[49] *= 2.185198722214313e+06; // c3h2 - cvms[50] *= 5.927470320206203e+06; // ch2(s) - cvms[51] *= 7.986612187842313e+05; // nc4ket13 - cvms[52] *= 1.153072880324135e+06; // nc3h7cho - cvms[53] *= 1.169420472602040e+06; // nc3h7co - cvms[54] *= 1.169420472602040e+06; // c2h5coch2 - cvms[55] *= 9.767242226996735e+05; // nc3h7coch2 - cvms[56] *= 9.652939162413497e+05; // nc4h9cho - cvms[57] *= 9.767242226996735e+05; // nc4h9co - cvms[58] *= 8.297452839831585e+05; // nc7h16 - cvms[59] *= 8.381768216935230e+05; // c7h15-1 - cvms[60] *= 8.381768216935230e+05; // c7h15-2 - cvms[61] *= 8.381768216935230e+05; // c7h15-3 - cvms[62] *= 8.381768216935230e+05; // c7h15-4 - cvms[63] *= 8.467814743151718e+05; // c7h14-2 - cvms[64] *= 8.467814743151718e+05; // c7h14-3 - cvms[65] *= 6.337484369185746e+05; // c7h15o2-1 - cvms[66] *= 6.337484369185746e+05; // c7h15o2-2 - cvms[67] *= 6.337484369185746e+05; // c7h15o2-3 - cvms[68] *= 6.337484369185746e+05; // c7h15o2-4 - cvms[69] *= 6.337484369185746e+05; // c7h14ooh1-3 - cvms[70] *= 6.337484369185746e+05; // c7h14ooh2-3 - cvms[71] *= 6.337484369185746e+05; // c7h14ooh2-4 - cvms[72] *= 6.337484369185746e+05; // c7h14ooh3-2 - cvms[73] *= 6.337484369185746e+05; // c7h14ooh3-4 - cvms[74] *= 6.337484369185746e+05; // c7h14ooh3-5 - cvms[75] *= 6.337484369185746e+05; // c7h14ooh4-2 - cvms[76] *= 6.337484369185746e+05; // c7h14ooh4-3 - cvms[77] *= 5.094864741841402e+05; // c7h14ooh1-3o2 - cvms[78] *= 5.094864741841402e+05; // c7h14ooh2-4o2 - cvms[79] *= 5.094864741841402e+05; // c7h14ooh3-5o2 - cvms[80] *= 5.094864741841402e+05; // c7h14ooh4-2o2 - cvms[81] *= 7.281380371101378e+05; // c7h14o1-3 - cvms[82] *= 7.281380371101378e+05; // c7h14o2-4 - cvms[83] *= 5.687591573853338e+05; // nc7ket13 - cvms[84] *= 5.687591573853338e+05; // nc7ket24 - cvms[85] *= 5.687591573853338e+05; // nc7ket35 - cvms[86] *= 5.687591573853338e+05; // nc7ket42 - cvms[87] *= 2.967966951578939e+06; // n2 -} - -// Returns the specific heats at constant pressure -// in mass units (Eq. 26) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPMS(const amrex::Real T, amrex::Real cpms[]) -{ - cp_R(cpms, T); - // multiply by R/molecularweight - cpms[0] *= 8.248474819596468e+07; // h - cpms[1] *= 4.124237409798234e+07; // h2 - cpms[2] *= 5.196863940342046e+06; // o - cpms[3] *= 2.598431970171023e+06; // o2 - cpms[4] *= 4.888847308845322e+06; // oh - cpms[5] *= 4.615299815794193e+06; // h2o - cpms[6] *= 2.968390795484913e+06; // co - cpms[7] *= 2.865277627042952e+06; // hco - cpms[8] *= 1.889264154639560e+06; // co2 - cpms[9] *= 5.530071578419182e+06; // ch3 - cpms[10] *= 5.182610869633635e+06; // ch4 - cpms[11] *= 2.519076112874398e+06; // ho2 - cpms[12] *= 2.444423654422661e+06; // h2o2 - cpms[13] *= 2.769087663409458e+06; // ch2o - cpms[14] *= 2.679146297013998e+06; // ch3o - cpms[15] *= 2.765035789209591e+06; // c2h6 - cpms[16] *= 2.963735160103101e+06; // c2h4 - cpms[17] *= 2.860939583701480e+06; // c2h5 - cpms[18] *= 3.193203248388218e+06; // c2h2 - cpms[19] *= 3.074193085170909e+06; // c2h3 - cpms[20] *= 1.977891528451897e+06; // ch2co - cpms[21] *= 2.026484344769124e+06; // hcco - cpms[22] *= 1.931574542491170e+06; // ch3co - cpms[23] *= 1.931574542491170e+06; // ch2cho - cpms[24] *= 1.887377163451579e+06; // ch3cho - cpms[25] *= 2.075243384039246e+06; // c3h4-a - cpms[26] *= 1.975823440068734e+06; // c3h6 - cpms[27] *= 1.537096542585454e+06; // c4h6 - cpms[28] *= 1.929602130045543e+06; // nc3h7 - cpms[29] *= 1.508976881697503e+06; // c4h7 - cpms[30] *= 1.481867580051551e+06; // c4h8-1 - cpms[31] *= 1.455715144294635e+06; // pc4h9 - cpms[32] *= 1.456837436598199e+06; // ch3coch2 - cpms[33] *= 1.431553481086990e+06; // c2h5cho - cpms[34] *= 1.456837436598199e+06; // c2h5co - cpms[35] *= 1.202780768462864e+06; // c5h9 - cpms[36] *= 1.185494064041241e+06; // c5h10-1 - cpms[37] *= 1.845157146568705e+06; // c2h5o - cpms[38] *= 1.767793382976472e+06; // ch3o2 - cpms[39] *= 1.730701404665440e+06; // ch3o2h - cpms[40] *= 1.510182835322806e+06; // c2h3co - cpms[41] *= 1.483030575441146e+06; // c2h3cho - cpms[42] *= 1.456837436598199e+06; // c3h5o - cpms[43] *= 1.169420472602040e+06; // c4h7o - cpms[44] *= 6.865102234422056e+05; // c4h8ooh1-3o2 - cpms[45] *= 9.330141861159009e+05; // c4h8ooh1-3 - cpms[46] *= 9.330141861159009e+05; // pc4h9o2 - cpms[47] *= 2.024313446340233e+06; // c3h5-a - cpms[48] *= 2.128802165592145e+06; // c3h3 - cpms[49] *= 2.185198722214313e+06; // c3h2 - cpms[50] *= 5.927470320206203e+06; // ch2(s) - cpms[51] *= 7.986612187842313e+05; // nc4ket13 - cpms[52] *= 1.153072880324135e+06; // nc3h7cho - cpms[53] *= 1.169420472602040e+06; // nc3h7co - cpms[54] *= 1.169420472602040e+06; // c2h5coch2 - cpms[55] *= 9.767242226996735e+05; // nc3h7coch2 - cpms[56] *= 9.652939162413497e+05; // nc4h9cho - cpms[57] *= 9.767242226996735e+05; // nc4h9co - cpms[58] *= 8.297452839831585e+05; // nc7h16 - cpms[59] *= 8.381768216935230e+05; // c7h15-1 - cpms[60] *= 8.381768216935230e+05; // c7h15-2 - cpms[61] *= 8.381768216935230e+05; // c7h15-3 - cpms[62] *= 8.381768216935230e+05; // c7h15-4 - cpms[63] *= 8.467814743151718e+05; // c7h14-2 - cpms[64] *= 8.467814743151718e+05; // c7h14-3 - cpms[65] *= 6.337484369185746e+05; // c7h15o2-1 - cpms[66] *= 6.337484369185746e+05; // c7h15o2-2 - cpms[67] *= 6.337484369185746e+05; // c7h15o2-3 - cpms[68] *= 6.337484369185746e+05; // c7h15o2-4 - cpms[69] *= 6.337484369185746e+05; // c7h14ooh1-3 - cpms[70] *= 6.337484369185746e+05; // c7h14ooh2-3 - cpms[71] *= 6.337484369185746e+05; // c7h14ooh2-4 - cpms[72] *= 6.337484369185746e+05; // c7h14ooh3-2 - cpms[73] *= 6.337484369185746e+05; // c7h14ooh3-4 - cpms[74] *= 6.337484369185746e+05; // c7h14ooh3-5 - cpms[75] *= 6.337484369185746e+05; // c7h14ooh4-2 - cpms[76] *= 6.337484369185746e+05; // c7h14ooh4-3 - cpms[77] *= 5.094864741841402e+05; // c7h14ooh1-3o2 - cpms[78] *= 5.094864741841402e+05; // c7h14ooh2-4o2 - cpms[79] *= 5.094864741841402e+05; // c7h14ooh3-5o2 - cpms[80] *= 5.094864741841402e+05; // c7h14ooh4-2o2 - cpms[81] *= 7.281380371101378e+05; // c7h14o1-3 - cpms[82] *= 7.281380371101378e+05; // c7h14o2-4 - cpms[83] *= 5.687591573853338e+05; // nc7ket13 - cpms[84] *= 5.687591573853338e+05; // nc7ket24 - cpms[85] *= 5.687591573853338e+05; // nc7ket35 - cpms[86] *= 5.687591573853338e+05; // nc7ket42 - cpms[87] *= 2.967966951578939e+06; // n2 -} - -// Returns internal energy in mass units (Eq 30.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUMS(const amrex::Real T, amrex::Real ums[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesInternalEnergy(ums, T); - - for (int i = 0; i < 88; i++) { - ums[i] *= RT * imw(i); - } -} - -// Returns enthalpy in mass units (Eq 27.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHMS(const amrex::Real T, amrex::Real hms[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesEnthalpy(hms, T); - - for (int i = 0; i < 88; i++) { - hms[i] *= RT * imw(i); - } -} - -// Returns the entropies in mass units (Eq 28.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSMS(const amrex::Real T, amrex::Real sms[]) -{ - speciesEntropy(sms, T); - // multiply by R/molecularweight - sms[0] *= 8.248474819596468e+07; // h - sms[1] *= 4.124237409798234e+07; // h2 - sms[2] *= 5.196863940342046e+06; // o - sms[3] *= 2.598431970171023e+06; // o2 - sms[4] *= 4.888847308845322e+06; // oh - sms[5] *= 4.615299815794193e+06; // h2o - sms[6] *= 2.968390795484913e+06; // co - sms[7] *= 2.865277627042952e+06; // hco - sms[8] *= 1.889264154639560e+06; // co2 - sms[9] *= 5.530071578419182e+06; // ch3 - sms[10] *= 5.182610869633635e+06; // ch4 - sms[11] *= 2.519076112874398e+06; // ho2 - sms[12] *= 2.444423654422661e+06; // h2o2 - sms[13] *= 2.769087663409458e+06; // ch2o - sms[14] *= 2.679146297013998e+06; // ch3o - sms[15] *= 2.765035789209591e+06; // c2h6 - sms[16] *= 2.963735160103101e+06; // c2h4 - sms[17] *= 2.860939583701480e+06; // c2h5 - sms[18] *= 3.193203248388218e+06; // c2h2 - sms[19] *= 3.074193085170909e+06; // c2h3 - sms[20] *= 1.977891528451897e+06; // ch2co - sms[21] *= 2.026484344769124e+06; // hcco - sms[22] *= 1.931574542491170e+06; // ch3co - sms[23] *= 1.931574542491170e+06; // ch2cho - sms[24] *= 1.887377163451579e+06; // ch3cho - sms[25] *= 2.075243384039246e+06; // c3h4-a - sms[26] *= 1.975823440068734e+06; // c3h6 - sms[27] *= 1.537096542585454e+06; // c4h6 - sms[28] *= 1.929602130045543e+06; // nc3h7 - sms[29] *= 1.508976881697503e+06; // c4h7 - sms[30] *= 1.481867580051551e+06; // c4h8-1 - sms[31] *= 1.455715144294635e+06; // pc4h9 - sms[32] *= 1.456837436598199e+06; // ch3coch2 - sms[33] *= 1.431553481086990e+06; // c2h5cho - sms[34] *= 1.456837436598199e+06; // c2h5co - sms[35] *= 1.202780768462864e+06; // c5h9 - sms[36] *= 1.185494064041241e+06; // c5h10-1 - sms[37] *= 1.845157146568705e+06; // c2h5o - sms[38] *= 1.767793382976472e+06; // ch3o2 - sms[39] *= 1.730701404665440e+06; // ch3o2h - sms[40] *= 1.510182835322806e+06; // c2h3co - sms[41] *= 1.483030575441146e+06; // c2h3cho - sms[42] *= 1.456837436598199e+06; // c3h5o - sms[43] *= 1.169420472602040e+06; // c4h7o - sms[44] *= 6.865102234422056e+05; // c4h8ooh1-3o2 - sms[45] *= 9.330141861159009e+05; // c4h8ooh1-3 - sms[46] *= 9.330141861159009e+05; // pc4h9o2 - sms[47] *= 2.024313446340233e+06; // c3h5-a - sms[48] *= 2.128802165592145e+06; // c3h3 - sms[49] *= 2.185198722214313e+06; // c3h2 - sms[50] *= 5.927470320206203e+06; // ch2(s) - sms[51] *= 7.986612187842313e+05; // nc4ket13 - sms[52] *= 1.153072880324135e+06; // nc3h7cho - sms[53] *= 1.169420472602040e+06; // nc3h7co - sms[54] *= 1.169420472602040e+06; // c2h5coch2 - sms[55] *= 9.767242226996735e+05; // nc3h7coch2 - sms[56] *= 9.652939162413497e+05; // nc4h9cho - sms[57] *= 9.767242226996735e+05; // nc4h9co - sms[58] *= 8.297452839831585e+05; // nc7h16 - sms[59] *= 8.381768216935230e+05; // c7h15-1 - sms[60] *= 8.381768216935230e+05; // c7h15-2 - sms[61] *= 8.381768216935230e+05; // c7h15-3 - sms[62] *= 8.381768216935230e+05; // c7h15-4 - sms[63] *= 8.467814743151718e+05; // c7h14-2 - sms[64] *= 8.467814743151718e+05; // c7h14-3 - sms[65] *= 6.337484369185746e+05; // c7h15o2-1 - sms[66] *= 6.337484369185746e+05; // c7h15o2-2 - sms[67] *= 6.337484369185746e+05; // c7h15o2-3 - sms[68] *= 6.337484369185746e+05; // c7h15o2-4 - sms[69] *= 6.337484369185746e+05; // c7h14ooh1-3 - sms[70] *= 6.337484369185746e+05; // c7h14ooh2-3 - sms[71] *= 6.337484369185746e+05; // c7h14ooh2-4 - sms[72] *= 6.337484369185746e+05; // c7h14ooh3-2 - sms[73] *= 6.337484369185746e+05; // c7h14ooh3-4 - sms[74] *= 6.337484369185746e+05; // c7h14ooh3-5 - sms[75] *= 6.337484369185746e+05; // c7h14ooh4-2 - sms[76] *= 6.337484369185746e+05; // c7h14ooh4-3 - sms[77] *= 5.094864741841402e+05; // c7h14ooh1-3o2 - sms[78] *= 5.094864741841402e+05; // c7h14ooh2-4o2 - sms[79] *= 5.094864741841402e+05; // c7h14ooh3-5o2 - sms[80] *= 5.094864741841402e+05; // c7h14ooh4-2o2 - sms[81] *= 7.281380371101378e+05; // c7h14o1-3 - sms[82] *= 7.281380371101378e+05; // c7h14o2-4 - sms[83] *= 5.687591573853338e+05; // nc7ket13 - sms[84] *= 5.687591573853338e+05; // nc7ket24 - sms[85] *= 5.687591573853338e+05; // nc7ket35 - sms[86] *= 5.687591573853338e+05; // nc7ket42 - sms[87] *= 2.967966951578939e+06; // n2 -} - -// GPU version of productionRate: no more use of thermo namespace vectors -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -comp_qfqr( - amrex::Real* qf, - amrex::Real* qr, - const amrex::Real* sc, - const amrex::Real* /*sc_qss*/, - const amrex::Real T, - const amrex::Real invT, - const amrex::Real logT) -{ - - // reaction 0: ch3 + h (+M) <=> ch4 (+M) - qf[0] = sc[0] * sc[9]; - qr[0] = sc[10]; - - // reaction 27: c2h4 + h (+M) <=> c2h5 (+M) - qf[1] = sc[0] * sc[16]; - qr[1] = sc[17]; - - // reaction 40: 2 ch3 (+M) <=> c2h6 (+M) - qf[2] = (sc[9] * sc[9]); - qr[2] = sc[15]; - - // reaction 43: h + o2 (+M) <=> ho2 (+M) - qf[3] = sc[0] * sc[3]; - qr[3] = sc[11]; - - // reaction 89: 2 oh (+M) <=> h2o2 (+M) - qf[4] = (sc[4] * sc[4]); - qr[4] = sc[12]; - - // reaction 102: c2h3 + h (+M) <=> c2h4 (+M) - qf[5] = sc[0] * sc[19]; - qr[5] = sc[16]; - - // reaction 105: c2h2 + h (+M) <=> c2h3 (+M) - qf[6] = sc[0] * sc[18]; - qr[6] = sc[19]; - - // reaction 44: co + o (+M) <=> co2 (+M) - qf[7] = sc[2] * sc[6]; - qr[7] = sc[8]; - - // reaction 69: ch3o (+M) <=> ch2o + h (+M) - qf[8] = sc[14]; - qr[8] = sc[0] * sc[13]; - - // reaction 70: c2h4 (+M) <=> c2h2 + h2 (+M) - qf[9] = sc[16]; - qr[9] = sc[1] * sc[18]; - - // reaction 151: ch3co (+M) <=> ch3 + co (+M) - qf[10] = sc[22]; - qr[10] = sc[6] * sc[9]; - - // reaction 21: hco + M => co + h + M - qf[11] = sc[7]; - qr[11] = 0.0; - - // reaction 22: co + h + M => hco + M - qf[12] = sc[0] * sc[6]; - qr[12] = 0.0; - - // reaction 41: h2o + M => h + oh + M - qf[13] = sc[5]; - qr[13] = 0.0; - - // reaction 42: h + oh + M => h2o + M - qf[14] = sc[0] * sc[4]; - qr[14] = 0.0; - - // reaction 51: ch2o + M => h + hco + M - qf[15] = sc[13]; - qr[15] = 0.0; - - // reaction 52: h + hco + M => ch2o + M - qf[16] = sc[0] * sc[7]; - qr[16] = 0.0; - - // reaction 96: oh + M => h + o + M - qf[17] = sc[4]; - qr[17] = 0.0; - - // reaction 97: h + o + M => oh + M - qf[18] = sc[0] * sc[2]; - qr[18] = 0.0; - - // reaction 98: o2 + M => 2 o + M - qf[19] = sc[3]; - qr[19] = 0.0; - - // reaction 99: 2 o + M => o2 + M - qf[20] = (sc[2] * sc[2]); - qr[20] = 0.0; - - // reaction 100: h2 + M => 2 h + M - qf[21] = sc[1]; - qr[21] = 0.0; - - // reaction 101: 2 h + M => h2 + M - qf[22] = (sc[0] * sc[0]); - qr[22] = 0.0; - - // reaction 196: ch2o + M => co + h2 + M - qf[23] = sc[13]; - qr[23] = 0.0; - - // reaction 197: co + h2 + M => ch2o + M - qf[24] = sc[1] * sc[6]; - qr[24] = 0.0; - - // reaction 311: c2h5o + M => ch2o + ch3 + M - qf[25] = sc[37]; - qr[25] = 0.0; - - // reaction 312: ch2o + ch3 + M => c2h5o + M - qf[26] = sc[9] * sc[13]; - qr[26] = 0.0; - - // reaction 319: ch3o2 + M => ch3 + o2 + M - qf[27] = sc[38]; - qr[27] = 0.0; - - // reaction 320: ch3 + o2 + M => ch3o2 + M - qf[28] = sc[3] * sc[9]; - qr[28] = 0.0; - - // reaction 343: c2h5o + M => ch3cho + h + M - qf[29] = sc[37]; - qr[29] = 0.0; - - // reaction 344: ch3cho + h + M => c2h5o + M - qf[30] = sc[0] * sc[24]; - qr[30] = 0.0; - - // reaction 440: c3h4-a + M => c3h3 + h + M - qf[31] = sc[25]; - qr[31] = 0.0; - - // reaction 441: c3h3 + h + M => c3h4-a + M - qf[32] = sc[0] * sc[48]; - qr[32] = 0.0; - - // reaction 1: ch4 + h => ch3 + h2 - qf[33] = sc[0] * sc[10]; - qr[33] = 0.0; - - // reaction 2: ch3 + h2 => ch4 + h - qf[34] = sc[1] * sc[9]; - qr[34] = 0.0; - - // reaction 3: ch4 + oh => ch3 + h2o - qf[35] = sc[4] * sc[10]; - qr[35] = 0.0; - - // reaction 4: ch3 + h2o => ch4 + oh - qf[36] = sc[5] * sc[9]; - qr[36] = 0.0; - - // reaction 5: ch4 + o => ch3 + oh - qf[37] = sc[2] * sc[10]; - qr[37] = 0.0; - - // reaction 6: ch3 + oh => ch4 + o - qf[38] = sc[4] * sc[9]; - qr[38] = 0.0; - - // reaction 7: c2h6 + ch3 => c2h5 + ch4 - qf[39] = sc[9] * sc[15]; - qr[39] = 0.0; - - // reaction 8: c2h5 + ch4 => c2h6 + ch3 - qf[40] = sc[10] * sc[17]; - qr[40] = 0.0; - - // reaction 9: hco + oh => co + h2o - qf[41] = sc[4] * sc[7]; - qr[41] = 0.0; - - // reaction 10: co + h2o => hco + oh - qf[42] = sc[5] * sc[6]; - qr[42] = 0.0; - - // reaction 11: co + oh => co2 + h - qf[43] = sc[4] * sc[6]; - qr[43] = 0.0; - - // reaction 12: co2 + h => co + oh - qf[44] = sc[0] * sc[8]; - qr[44] = 0.0; - - // reaction 13: h + o2 => o + oh - qf[45] = sc[0] * sc[3]; - qr[45] = 0.0; - - // reaction 14: o + oh => h + o2 - qf[46] = sc[2] * sc[4]; - qr[46] = 0.0; - - // reaction 15: h2 + o => h + oh - qf[47] = sc[1] * sc[2]; - qr[47] = 0.0; - - // reaction 16: h + oh => h2 + o - qf[48] = sc[0] * sc[4]; - qr[48] = 0.0; - - // reaction 17: h2o + o => 2 oh - qf[49] = sc[2] * sc[5]; - qr[49] = 0.0; - - // reaction 18: 2 oh => h2o + o - qf[50] = (sc[4] * sc[4]); - qr[50] = 0.0; - - // reaction 19: h2 + oh => h + h2o - qf[51] = sc[1] * sc[4]; - qr[51] = 0.0; - - // reaction 20: h + h2o => h2 + oh - qf[52] = sc[0] * sc[5]; - qr[52] = 0.0; - - // reaction 23: h2o2 + oh => h2o + ho2 - qf[53] = sc[4] * sc[12]; - qr[53] = 0.0; - - // reaction 24: h2o + ho2 => h2o2 + oh - qf[54] = sc[5] * sc[11]; - qr[54] = 0.0; - - // reaction 25: c2h4 + o => ch3 + hco - qf[55] = sc[2] * sc[16]; - qr[55] = 0.0; - - // reaction 26: ch3 + hco => c2h4 + o - qf[56] = sc[7] * sc[9]; - qr[56] = 0.0; - - // reaction 28: c2h6 + h => c2h5 + h2 - qf[57] = sc[0] * sc[15]; - qr[57] = 0.0; - - // reaction 29: c2h5 + h2 => c2h6 + h - qf[58] = sc[1] * sc[17]; - qr[58] = 0.0; - - // reaction 30: c2h5 + o2 => c2h4 + ho2 - qf[59] = sc[3] * sc[17]; - qr[59] = 0.0; - - // reaction 31: c2h4 + ho2 => c2h5 + o2 - qf[60] = sc[11] * sc[16]; - qr[60] = 0.0; - - // reaction 32: c2h6 + oh => c2h5 + h2o - qf[61] = sc[4] * sc[15]; - qr[61] = 0.0; - - // reaction 33: c2h5 + h2o => c2h6 + oh - qf[62] = sc[5] * sc[17]; - qr[62] = 0.0; - - // reaction 34: c2h6 + o => c2h5 + oh - qf[63] = sc[2] * sc[15]; - qr[63] = 0.0; - - // reaction 35: c2h5 + oh => c2h6 + o - qf[64] = sc[4] * sc[17]; - qr[64] = 0.0; - - // reaction 36: ch3 + ho2 => ch3o + oh - qf[65] = sc[9] * sc[11]; - qr[65] = 0.0; - - // reaction 37: ch3o + oh => ch3 + ho2 - qf[66] = sc[4] * sc[14]; - qr[66] = 0.0; - - // reaction 38: co + ho2 => co2 + oh - qf[67] = sc[6] * sc[11]; - qr[67] = 0.0; - - // reaction 39: co2 + oh => co + ho2 - qf[68] = sc[4] * sc[8]; - qr[68] = 0.0; - - // reaction 45: co + o2 => co2 + o - qf[69] = sc[3] * sc[6]; - qr[69] = 0.0; - - // reaction 46: co2 + o => co + o2 - qf[70] = sc[2] * sc[8]; - qr[70] = 0.0; - - // reaction 47: h + hco => co + h2 - qf[71] = sc[0] * sc[7]; - qr[71] = 0.0; - - // reaction 48: co + h2 => h + hco - qf[72] = sc[1] * sc[6]; - qr[72] = 0.0; - - // reaction 49: hco + o => co + oh - qf[73] = sc[2] * sc[7]; - qr[73] = 0.0; - - // reaction 50: co + oh => hco + o - qf[74] = sc[4] * sc[6]; - qr[74] = 0.0; - - // reaction 53: ch2o + oh => h2o + hco - qf[75] = sc[4] * sc[13]; - qr[75] = 0.0; - - // reaction 54: h2o + hco => ch2o + oh - qf[76] = sc[5] * sc[7]; - qr[76] = 0.0; - - // reaction 55: ch2o + h => h2 + hco - qf[77] = sc[0] * sc[13]; - qr[77] = 0.0; - - // reaction 56: h2 + hco => ch2o + h - qf[78] = sc[1] * sc[7]; - qr[78] = 0.0; - - // reaction 57: ch2o + o => hco + oh - qf[79] = sc[2] * sc[13]; - qr[79] = 0.0; - - // reaction 58: hco + oh => ch2o + o - qf[80] = sc[4] * sc[7]; - qr[80] = 0.0; - - // reaction 59: ch3 + oh => ch2o + h2 - qf[81] = sc[4] * sc[9]; - qr[81] = 0.0; - - // reaction 60: ch2o + h2 => ch3 + oh - qf[82] = sc[1] * sc[13]; - qr[82] = 0.0; - - // reaction 61: ch3 + o => ch2o + h - qf[83] = sc[2] * sc[9]; - qr[83] = 0.0; - - // reaction 62: ch2o + h => ch3 + o - qf[84] = sc[0] * sc[13]; - qr[84] = 0.0; - - // reaction 63: ch3 + o2 => ch3o + o - qf[85] = sc[3] * sc[9]; - qr[85] = 0.0; - - // reaction 64: ch3o + o => ch3 + o2 - qf[86] = sc[2] * sc[14]; - qr[86] = 0.0; - - // reaction 65: ch2o + ch3 => ch4 + hco - qf[87] = sc[9] * sc[13]; - qr[87] = 0.0; - - // reaction 66: ch4 + hco => ch2o + ch3 - qf[88] = sc[7] * sc[10]; - qr[88] = 0.0; - - // reaction 67: ch3 + hco => ch4 + co - qf[89] = sc[7] * sc[9]; - qr[89] = 0.0; - - // reaction 68: ch4 + co => ch3 + hco - qf[90] = sc[6] * sc[10]; - qr[90] = 0.0; - - // reaction 71: ho2 + o => o2 + oh - qf[91] = sc[2] * sc[11]; - qr[91] = 0.0; - - // reaction 72: o2 + oh => ho2 + o - qf[92] = sc[3] * sc[4]; - qr[92] = 0.0; - - // reaction 73: hco + ho2 => ch2o + o2 - qf[93] = sc[7] * sc[11]; - qr[93] = 0.0; - - // reaction 74: ch2o + o2 => hco + ho2 - qf[94] = sc[3] * sc[13]; - qr[94] = 0.0; - - // reaction 75: ch3o + o2 => ch2o + ho2 - qf[95] = sc[3] * sc[14]; - qr[95] = 0.0; - - // reaction 76: ch2o + ho2 => ch3o + o2 - qf[96] = sc[11] * sc[13]; - qr[96] = 0.0; - - // reaction 77: ch3 + ho2 => ch4 + o2 - qf[97] = sc[9] * sc[11]; - qr[97] = 0.0; - - // reaction 78: ch4 + o2 => ch3 + ho2 - qf[98] = sc[3] * sc[10]; - qr[98] = 0.0; - - // reaction 79: hco + o2 => co + ho2 - qf[99] = sc[3] * sc[7]; - qr[99] = 0.0; - - // reaction 80: co + ho2 => hco + o2 - qf[100] = sc[6] * sc[11]; - qr[100] = 0.0; - - // reaction 81: h + ho2 => 2 oh - qf[101] = sc[0] * sc[11]; - qr[101] = 0.0; - - // reaction 82: 2 oh => h + ho2 - qf[102] = (sc[4] * sc[4]); - qr[102] = 0.0; - - // reaction 83: h + ho2 => h2 + o2 - qf[103] = sc[0] * sc[11]; - qr[103] = 0.0; - - // reaction 84: h2 + o2 => h + ho2 - qf[104] = sc[1] * sc[3]; - qr[104] = 0.0; - - // reaction 85: ho2 + oh => h2o + o2 - qf[105] = sc[4] * sc[11]; - qr[105] = 0.0; - - // reaction 86: h2o + o2 => ho2 + oh - qf[106] = sc[3] * sc[5]; - qr[106] = 0.0; - - // reaction 87: h2o2 + o2 => 2 ho2 - qf[107] = sc[3] * sc[12]; - qr[107] = 0.0; - - // reaction 88: 2 ho2 => h2o2 + o2 - qf[108] = (sc[11] * sc[11]); - qr[108] = 0.0; - - // reaction 90: h + h2o2 => h2o + oh - qf[109] = sc[0] * sc[12]; - qr[109] = 0.0; - - // reaction 91: h2o + oh => h + h2o2 - qf[110] = sc[4] * sc[5]; - qr[110] = 0.0; - - // reaction 92: ch4 + ho2 => ch3 + h2o2 - qf[111] = sc[10] * sc[11]; - qr[111] = 0.0; - - // reaction 93: ch3 + h2o2 => ch4 + ho2 - qf[112] = sc[9] * sc[12]; - qr[112] = 0.0; - - // reaction 94: ch2o + ho2 => h2o2 + hco - qf[113] = sc[11] * sc[13]; - qr[113] = 0.0; - - // reaction 95: h2o2 + hco => ch2o + ho2 - qf[114] = sc[7] * sc[12]; - qr[114] = 0.0; - - // reaction 103: c2h3 + c2h5 => 2 c2h4 - qf[115] = sc[17] * sc[19]; - qr[115] = 0.0; - - // reaction 104: 2 c2h4 => c2h3 + c2h5 - qf[116] = (sc[16] * sc[16]); - qr[116] = 0.0; - - // reaction 106: c2h4 + h => c2h3 + h2 - qf[117] = sc[0] * sc[16]; - qr[117] = 0.0; - - // reaction 107: c2h3 + h2 => c2h4 + h - qf[118] = sc[1] * sc[19]; - qr[118] = 0.0; - - // reaction 108: c2h4 + oh => c2h3 + h2o - qf[119] = sc[4] * sc[16]; - qr[119] = 0.0; - - // reaction 109: c2h3 + h2o => c2h4 + oh - qf[120] = sc[5] * sc[19]; - qr[120] = 0.0; - - // reaction 110: c2h2 + o2 => hcco + oh - qf[121] = sc[3] * sc[18]; - qr[121] = 0.0; - - // reaction 111: hcco + oh => c2h2 + o2 - qf[122] = sc[4] * sc[21]; - qr[122] = 0.0; - - // reaction 112: c2h3 + o2 => c2h2 + ho2 - qf[123] = sc[3] * sc[19]; - qr[123] = 0.0; - - // reaction 113: c2h2 + ho2 => c2h3 + o2 - qf[124] = sc[11] * sc[18]; - qr[124] = 0.0; - - // reaction 114: h2o2 + o => ho2 + oh - qf[125] = sc[2] * sc[12]; - qr[125] = 0.0; - - // reaction 115: ho2 + oh => h2o2 + o - qf[126] = sc[4] * sc[11]; - qr[126] = 0.0; - - // reaction 116: c2h2 + o => h + hcco - qf[127] = sc[2] * sc[18]; - qr[127] = 0.0; - - // reaction 117: h + hcco => c2h2 + o - qf[128] = sc[0] * sc[21]; - qr[128] = 0.0; - - // reaction 118: c2h2 + oh => ch2co + h - qf[129] = sc[4] * sc[18]; - qr[129] = 0.0; - - // reaction 119: ch2co + h => c2h2 + oh - qf[130] = sc[0] * sc[20]; - qr[130] = 0.0; - - // reaction 120: ch2co + h => ch3 + co - qf[131] = sc[0] * sc[20]; - qr[131] = 0.0; - - // reaction 121: ch3 + co => ch2co + h - qf[132] = sc[6] * sc[9]; - qr[132] = 0.0; - - // reaction 122: ch2co + o => hcco + oh - qf[133] = sc[2] * sc[20]; - qr[133] = 0.0; - - // reaction 123: hcco + oh => ch2co + o - qf[134] = sc[4] * sc[21]; - qr[134] = 0.0; - - // reaction 124: ch2co + oh => h2o + hcco - qf[135] = sc[4] * sc[20]; - qr[135] = 0.0; - - // reaction 125: h2o + hcco => ch2co + oh - qf[136] = sc[5] * sc[21]; - qr[136] = 0.0; - - // reaction 126: ch2co + h => h2 + hcco - qf[137] = sc[0] * sc[20]; - qr[137] = 0.0; - - // reaction 127: h2 + hcco => ch2co + h - qf[138] = sc[1] * sc[21]; - qr[138] = 0.0; - - // reaction 128: hcco + oh => 2 hco - qf[139] = sc[4] * sc[21]; - qr[139] = 0.0; - - // reaction 129: 2 hco => hcco + oh - qf[140] = (sc[7] * sc[7]); - qr[140] = 0.0; - - // reaction 130: h + hcco => ch2(s) + co - qf[141] = sc[0] * sc[21]; - qr[141] = 0.0; - - // reaction 131: ch2(s) + co => h + hcco - qf[142] = sc[6] * sc[50]; - qr[142] = 0.0; - - // reaction 132: hcco + o => 2 co + h - qf[143] = sc[2] * sc[21]; - qr[143] = 0.0; - - // reaction 133: c2h6 + o2 => c2h5 + ho2 - qf[144] = sc[3] * sc[15]; - qr[144] = 0.0; - - // reaction 134: c2h5 + ho2 => c2h6 + o2 - qf[145] = sc[11] * sc[17]; - qr[145] = 0.0; - - // reaction 135: c2h6 + ho2 => c2h5 + h2o2 - qf[146] = sc[11] * sc[15]; - qr[146] = 0.0; - - // reaction 136: c2h5 + h2o2 => c2h6 + ho2 - qf[147] = sc[12] * sc[17]; - qr[147] = 0.0; - - // reaction 137: c2h3 + ch3 => c2h2 + ch4 - qf[148] = sc[9] * sc[19]; - qr[148] = 0.0; - - // reaction 138: c2h2 + ch4 => c2h3 + ch3 - qf[149] = sc[10] * sc[18]; - qr[149] = 0.0; - - // reaction 139: c2h5 + ch3 => c2h4 + ch4 - qf[150] = sc[9] * sc[17]; - qr[150] = 0.0; - - // reaction 140: c2h4 + ch4 => c2h5 + ch3 - qf[151] = sc[10] * sc[16]; - qr[151] = 0.0; - - // reaction 141: c2h3 + h => c2h2 + h2 - qf[152] = sc[0] * sc[19]; - qr[152] = 0.0; - - // reaction 142: c2h2 + h2 => c2h3 + h - qf[153] = sc[1] * sc[18]; - qr[153] = 0.0; - - // reaction 143: c2h5 + h => 2 ch3 - qf[154] = sc[0] * sc[17]; - qr[154] = 0.0; - - // reaction 144: 2 ch3 => c2h5 + h - qf[155] = (sc[9] * sc[9]); - qr[155] = 0.0; - - // reaction 145: c2h3 + o2 => ch2o + hco - qf[156] = sc[3] * sc[19]; - qr[156] = 0.0; - - // reaction 146: ch2o + hco => c2h3 + o2 - qf[157] = sc[7] * sc[13]; - qr[157] = 0.0; - - // reaction 147: c2h6 => c2h5 + h - qf[158] = sc[15]; - qr[158] = 0.0; - - // reaction 148: c2h5 + h => c2h6 - qf[159] = sc[0] * sc[17]; - qr[159] = 0.0; - - // reaction 149: c2h4 + ch3 => c2h3 + ch4 - qf[160] = sc[9] * sc[16]; - qr[160] = 0.0; - - // reaction 150: c2h3 + ch4 => c2h4 + ch3 - qf[161] = sc[10] * sc[19]; - qr[161] = 0.0; - - // reaction 152: ch3cho => ch3 + hco - qf[162] = sc[24]; - qr[162] = 0.0; - - // reaction 153: ch3 + hco => ch3cho - qf[163] = sc[7] * sc[9]; - qr[163] = 0.0; - - // reaction 154: ch3cho + o2 => ch3co + ho2 - qf[164] = sc[3] * sc[24]; - qr[164] = 0.0; - - // reaction 155: ch3co + ho2 => ch3cho + o2 - qf[165] = sc[11] * sc[22]; - qr[165] = 0.0; - - // reaction 156: ch3cho + oh => ch3co + h2o - qf[166] = sc[4] * sc[24]; - qr[166] = 0.0; - - // reaction 157: ch3co + h2o => ch3cho + oh - qf[167] = sc[5] * sc[22]; - qr[167] = 0.0; - - // reaction 158: ch3cho + h => ch3co + h2 - qf[168] = sc[0] * sc[24]; - qr[168] = 0.0; - - // reaction 159: ch3co + h2 => ch3cho + h - qf[169] = sc[1] * sc[22]; - qr[169] = 0.0; - - // reaction 160: ch3cho + o => ch3co + oh - qf[170] = sc[2] * sc[24]; - qr[170] = 0.0; - - // reaction 161: ch3co + oh => ch3cho + o - qf[171] = sc[4] * sc[22]; - qr[171] = 0.0; - - // reaction 162: ch3cho + ho2 => ch3co + h2o2 - qf[172] = sc[11] * sc[24]; - qr[172] = 0.0; - - // reaction 163: ch3co + h2o2 => ch3cho + ho2 - qf[173] = sc[12] * sc[22]; - qr[173] = 0.0; - - // reaction 164: ch3 + ch3cho => ch3co + ch4 - qf[174] = sc[9] * sc[24]; - qr[174] = 0.0; - - // reaction 165: ch3co + ch4 => ch3 + ch3cho - qf[175] = sc[10] * sc[22]; - qr[175] = 0.0; - - // reaction 166: c3h5-a => c2h2 + ch3 - qf[176] = sc[47]; - qr[176] = 0.0; - - // reaction 167: c2h2 + ch3 => c3h5-a - qf[177] = sc[9] * sc[18]; - qr[177] = 0.0; - - // reaction 168: c3h6 => c2h3 + ch3 - qf[178] = sc[26]; - qr[178] = 0.0; - - // reaction 169: c2h3 + ch3 => c3h6 - qf[179] = sc[9] * sc[19]; - qr[179] = 0.0; - - // reaction 170: c2h2 + ch3 => c3h4-a + h - qf[180] = sc[9] * sc[18]; - qr[180] = 0.0; - - // reaction 171: c3h4-a + h => c2h2 + ch3 - qf[181] = sc[0] * sc[25]; - qr[181] = 0.0; - - // reaction 172: c3h6 => c3h5-a + h - qf[182] = sc[26]; - qr[182] = 0.0; - - // reaction 173: c3h5-a + h => c3h6 - qf[183] = sc[0] * sc[47]; - qr[183] = 0.0; - - // reaction 174: c3h6 + o => ch2co + ch3 + h - qf[184] = sc[2] * sc[26]; - qr[184] = 0.0; - - // reaction 175: ch2co + ch3 + h => c3h6 + o - qf[185] = sc[0] * sc[9] * sc[20]; - qr[185] = 0.0; - - // reaction 176: c3h6 + o => c2h5 + hco - qf[186] = sc[2] * sc[26]; - qr[186] = 0.0; - - // reaction 177: c2h5 + hco => c3h6 + o - qf[187] = sc[7] * sc[17]; - qr[187] = 0.0; - - // reaction 178: c3h6 + ho2 => c3h5-a + h2o2 - qf[188] = sc[11] * sc[26]; - qr[188] = 0.0; - - // reaction 179: c3h5-a + h2o2 => c3h6 + ho2 - qf[189] = sc[12] * sc[47]; - qr[189] = 0.0; - - // reaction 180: c3h6 + oh => c3h5-a + h2o - qf[190] = sc[4] * sc[26]; - qr[190] = 0.0; - - // reaction 181: c3h5-a + h2o => c3h6 + oh - qf[191] = sc[5] * sc[47]; - qr[191] = 0.0; - - // reaction 182: c4h6 => 2 c2h3 - qf[192] = sc[27]; - qr[192] = 0.0; - - // reaction 183: 2 c2h3 => c4h6 - qf[193] = (sc[19] * sc[19]); - qr[193] = 0.0; - - // reaction 184: c4h6 + oh => c2h5 + ch2co - qf[194] = sc[4] * sc[27]; - qr[194] = 0.0; - - // reaction 185: c2h5 + ch2co => c4h6 + oh - qf[195] = sc[17] * sc[20]; - qr[195] = 0.0; - - // reaction 186: c4h6 + oh => c3h5-a + ch2o - qf[196] = sc[4] * sc[27]; - qr[196] = 0.0; - - // reaction 187: c3h5-a + ch2o => c4h6 + oh - qf[197] = sc[13] * sc[47]; - qr[197] = 0.0; - - // reaction 188: c4h6 + oh => c2h3 + ch3cho - qf[198] = sc[4] * sc[27]; - qr[198] = 0.0; - - // reaction 189: c2h3 + ch3cho => c4h6 + oh - qf[199] = sc[19] * sc[24]; - qr[199] = 0.0; - - // reaction 190: c4h6 + o => c2h4 + ch2co - qf[200] = sc[2] * sc[27]; - qr[200] = 0.0; - - // reaction 191: c2h4 + ch2co => c4h6 + o - qf[201] = sc[16] * sc[20]; - qr[201] = 0.0; - - // reaction 192: c4h6 + o => c3h4-a + ch2o - qf[202] = sc[2] * sc[27]; - qr[202] = 0.0; - - // reaction 193: c3h4-a + ch2o => c4h6 + o - qf[203] = sc[13] * sc[25]; - qr[203] = 0.0; - - // reaction 194: c2h4 + o2 => c2h3 + ho2 - qf[204] = sc[3] * sc[16]; - qr[204] = 0.0; - - // reaction 195: c2h3 + ho2 => c2h4 + o2 - qf[205] = sc[11] * sc[19]; - qr[205] = 0.0; - - // reaction 198: nc3h7 => c2h4 + ch3 - qf[206] = sc[28]; - qr[206] = 0.0; - - // reaction 199: c2h4 + ch3 => nc3h7 - qf[207] = sc[9] * sc[16]; - qr[207] = 0.0; - - // reaction 200: nc3h7 => c3h6 + h - qf[208] = sc[28]; - qr[208] = 0.0; - - // reaction 201: c3h6 + h => nc3h7 - qf[209] = sc[0] * sc[26]; - qr[209] = 0.0; - - // reaction 202: nc3h7 + o2 => c3h6 + ho2 - qf[210] = sc[3] * sc[28]; - qr[210] = 0.0; - - // reaction 203: c3h6 + ho2 => nc3h7 + o2 - qf[211] = sc[11] * sc[26]; - qr[211] = 0.0; - - // reaction 204: c3h6 + o => c3h5-a + oh - qf[212] = sc[2] * sc[26]; - qr[212] = 0.0; - - // reaction 205: c3h5-a + oh => c3h6 + o - qf[213] = sc[4] * sc[47]; - qr[213] = 0.0; - - // reaction 206: c3h6 + h => c3h5-a + h2 - qf[214] = sc[0] * sc[26]; - qr[214] = 0.0; - - // reaction 207: c3h5-a + h2 => c3h6 + h - qf[215] = sc[1] * sc[47]; - qr[215] = 0.0; - - // reaction 208: c3h6 + h => c2h4 + ch3 - qf[216] = sc[0] * sc[26]; - qr[216] = 0.0; - - // reaction 209: c2h4 + ch3 => c3h6 + h - qf[217] = sc[9] * sc[16]; - qr[217] = 0.0; - - // reaction 210: c5h9 => c2h4 + c3h5-a - qf[218] = sc[35]; - qr[218] = 0.0; - - // reaction 211: c5h9 => c4h6 + ch3 - qf[219] = sc[35]; - qr[219] = 0.0; - - // reaction 212: c4h6 + ch3 => c5h9 - qf[220] = sc[9] * sc[27]; - qr[220] = 0.0; - - // reaction 213: c4h7 => c4h6 + h - qf[221] = sc[29]; - qr[221] = 0.0; - - // reaction 214: c4h6 + h => c4h7 - qf[222] = sc[0] * sc[27]; - qr[222] = 0.0; - - // reaction 215: c4h7 => c2h3 + c2h4 - qf[223] = sc[29]; - qr[223] = 0.0; - - // reaction 216: c2h3 + c2h4 => c4h7 - qf[224] = sc[16] * sc[19]; - qr[224] = 0.0; - - // reaction 217: c4h6 + c4h8-1 => 2 c4h7 - qf[225] = sc[27] * sc[30]; - qr[225] = 0.0; - - // reaction 218: 2 c4h7 => c4h6 + c4h8-1 - qf[226] = (sc[29] * sc[29]); - qr[226] = 0.0; - - // reaction 219: c4h7 + ch3 => c4h6 + ch4 - qf[227] = sc[9] * sc[29]; - qr[227] = 0.0; - - // reaction 220: c4h6 + ch4 => c4h7 + ch3 - qf[228] = sc[10] * sc[27]; - qr[228] = 0.0; - - // reaction 221: c3h5-a + c4h7 => c3h6 + c4h6 - qf[229] = sc[29] * sc[47]; - qr[229] = 0.0; - - // reaction 222: c3h6 + c4h6 => c3h5-a + c4h7 - qf[230] = sc[26] * sc[27]; - qr[230] = 0.0; - - // reaction 223: c4h7 + o2 => c4h6 + ho2 - qf[231] = sc[3] * sc[29]; - qr[231] = 0.0; - - // reaction 224: c4h6 + ho2 => c4h7 + o2 - qf[232] = sc[11] * sc[27]; - qr[232] = 0.0; - - // reaction 225: c4h7 + h => c4h6 + h2 - qf[233] = sc[0] * sc[29]; - qr[233] = 0.0; - - // reaction 226: c4h6 + h2 => c4h7 + h - qf[234] = sc[1] * sc[27]; - qr[234] = 0.0; - - // reaction 227: c2h5 + c4h7 => c2h6 + c4h6 - qf[235] = sc[17] * sc[29]; - qr[235] = 0.0; - - // reaction 228: c2h6 + c4h6 => c2h5 + c4h7 - qf[236] = sc[15] * sc[27]; - qr[236] = 0.0; - - // reaction 229: c2h5 + c4h7 => c2h4 + c4h8-1 - qf[237] = sc[17] * sc[29]; - qr[237] = 0.0; - - // reaction 230: c2h4 + c4h8-1 => c2h5 + c4h7 - qf[238] = sc[16] * sc[30]; - qr[238] = 0.0; - - // reaction 231: c2h3 + c4h7 => c2h4 + c4h6 - qf[239] = sc[19] * sc[29]; - qr[239] = 0.0; - - // reaction 232: c2h4 + c4h6 => c2h3 + c4h7 - qf[240] = sc[16] * sc[27]; - qr[240] = 0.0; - - // reaction 233: c4h8-1 => c3h5-a + ch3 - qf[241] = sc[30]; - qr[241] = 0.0; - - // reaction 234: c3h5-a + ch3 => c4h8-1 - qf[242] = sc[9] * sc[47]; - qr[242] = 0.0; - - // reaction 235: c4h8-1 => c2h3 + c2h5 - qf[243] = sc[30]; - qr[243] = 0.0; - - // reaction 236: c2h3 + c2h5 => c4h8-1 - qf[244] = sc[17] * sc[19]; - qr[244] = 0.0; - - // reaction 237: c4h8-1 => c4h7 + h - qf[245] = sc[30]; - qr[245] = 0.0; - - // reaction 238: c4h7 + h => c4h8-1 - qf[246] = sc[0] * sc[29]; - qr[246] = 0.0; - - // reaction 239: c4h8-1 + ch3 => c4h7 + ch4 - qf[247] = sc[9] * sc[30]; - qr[247] = 0.0; - - // reaction 240: c4h7 + ch4 => c4h8-1 + ch3 - qf[248] = sc[10] * sc[29]; - qr[248] = 0.0; - - // reaction 241: c4h8-1 + h => c4h7 + h2 - qf[249] = sc[0] * sc[30]; - qr[249] = 0.0; - - // reaction 242: c4h7 + h2 => c4h8-1 + h - qf[250] = sc[1] * sc[29]; - qr[250] = 0.0; - - // reaction 243: c4h8-1 + oh => c4h7 + h2o - qf[251] = sc[4] * sc[30]; - qr[251] = 0.0; - - // reaction 244: c4h7 + h2o => c4h8-1 + oh - qf[252] = sc[5] * sc[29]; - qr[252] = 0.0; - - // reaction 245: c3h5-a + c4h8-1 => c3h6 + c4h7 - qf[253] = sc[30] * sc[47]; - qr[253] = 0.0; - - // reaction 246: c3h6 + c4h7 => c3h5-a + c4h8-1 - qf[254] = sc[26] * sc[29]; - qr[254] = 0.0; - - // reaction 247: c4h8-1 + ho2 => c4h7 + h2o2 - qf[255] = sc[11] * sc[30]; - qr[255] = 0.0; - - // reaction 248: c4h7 + h2o2 => c4h8-1 + ho2 - qf[256] = sc[12] * sc[29]; - qr[256] = 0.0; - - // reaction 249: c4h8-1 + o2 => c4h7 + ho2 - qf[257] = sc[3] * sc[30]; - qr[257] = 0.0; - - // reaction 250: c4h7 + ho2 => c4h8-1 + o2 - qf[258] = sc[11] * sc[29]; - qr[258] = 0.0; - - // reaction 251: pc4h9 => c2h4 + c2h5 - qf[259] = sc[31]; - qr[259] = 0.0; - - // reaction 252: c2h4 + c2h5 => pc4h9 - qf[260] = sc[16] * sc[17]; - qr[260] = 0.0; - - // reaction 253: pc4h9 => c4h8-1 + h - qf[261] = sc[31]; - qr[261] = 0.0; - - // reaction 254: c4h8-1 + h => pc4h9 - qf[262] = sc[0] * sc[30]; - qr[262] = 0.0; - - // reaction 255: o2 + pc4h9 => c4h8-1 + ho2 - qf[263] = sc[3] * sc[31]; - qr[263] = 0.0; - - // reaction 256: c4h8-1 + ho2 => o2 + pc4h9 - qf[264] = sc[11] * sc[30]; - qr[264] = 0.0; - - // reaction 257: ch3coch2 => ch2co + ch3 - qf[265] = sc[32]; - qr[265] = 0.0; - - // reaction 258: ch2co + ch3 => ch3coch2 - qf[266] = sc[9] * sc[20]; - qr[266] = 0.0; - - // reaction 259: c2h5co => c2h5 + co - qf[267] = sc[34]; - qr[267] = 0.0; - - // reaction 260: c2h5 + co => c2h5co - qf[268] = sc[6] * sc[17]; - qr[268] = 0.0; - - // reaction 261: c2h5cho + h => c2h5co + h2 - qf[269] = sc[0] * sc[33]; - qr[269] = 0.0; - - // reaction 262: c2h5co + h2 => c2h5cho + h - qf[270] = sc[1] * sc[34]; - qr[270] = 0.0; - - // reaction 263: c2h5cho + o => c2h5co + oh - qf[271] = sc[2] * sc[33]; - qr[271] = 0.0; - - // reaction 264: c2h5co + oh => c2h5cho + o - qf[272] = sc[4] * sc[34]; - qr[272] = 0.0; - - // reaction 265: c2h5cho + oh => c2h5co + h2o - qf[273] = sc[4] * sc[33]; - qr[273] = 0.0; - - // reaction 266: c2h5co + h2o => c2h5cho + oh - qf[274] = sc[5] * sc[34]; - qr[274] = 0.0; - - // reaction 267: c2h5cho + ch3 => c2h5co + ch4 - qf[275] = sc[9] * sc[33]; - qr[275] = 0.0; - - // reaction 268: c2h5co + ch4 => c2h5cho + ch3 - qf[276] = sc[10] * sc[34]; - qr[276] = 0.0; - - // reaction 269: c2h5cho + ho2 => c2h5co + h2o2 - qf[277] = sc[11] * sc[33]; - qr[277] = 0.0; - - // reaction 270: c2h5co + h2o2 => c2h5cho + ho2 - qf[278] = sc[12] * sc[34]; - qr[278] = 0.0; - - // reaction 271: c2h5 + c2h5cho => c2h5co + c2h6 - qf[279] = sc[17] * sc[33]; - qr[279] = 0.0; - - // reaction 272: c2h5co + c2h6 => c2h5 + c2h5cho - qf[280] = sc[15] * sc[34]; - qr[280] = 0.0; - - // reaction 273: c2h5cho => c2h5 + hco - qf[281] = sc[33]; - qr[281] = 0.0; - - // reaction 274: c2h5 + hco => c2h5cho - qf[282] = sc[7] * sc[17]; - qr[282] = 0.0; - - // reaction 275: c2h5cho + o2 => c2h5co + ho2 - qf[283] = sc[3] * sc[33]; - qr[283] = 0.0; - - // reaction 276: c2h5co + ho2 => c2h5cho + o2 - qf[284] = sc[11] * sc[34]; - qr[284] = 0.0; - - // reaction 277: c2h3 + c2h5cho => c2h4 + c2h5co - qf[285] = sc[19] * sc[33]; - qr[285] = 0.0; - - // reaction 278: c2h4 + c2h5co => c2h3 + c2h5cho - qf[286] = sc[16] * sc[34]; - qr[286] = 0.0; - - // reaction 279: c2h5cho + c3h5-a => c2h5co + c3h6 - qf[287] = sc[33] * sc[47]; - qr[287] = 0.0; - - // reaction 280: c2h5co + c3h6 => c2h5cho + c3h5-a - qf[288] = sc[26] * sc[34]; - qr[288] = 0.0; - - // reaction 281: c5h10-1 => c2h5 + c3h5-a - qf[289] = sc[36]; - qr[289] = 0.0; - - // reaction 282: c2h5 + c3h5-a => c5h10-1 - qf[290] = sc[17] * sc[47]; - qr[290] = 0.0; - - // reaction 283: c5h10-1 + h => c5h9 + h2 - qf[291] = sc[0] * sc[36]; - qr[291] = 0.0; - - // reaction 284: c5h9 + h2 => c5h10-1 + h - qf[292] = sc[1] * sc[35]; - qr[292] = 0.0; - - // reaction 285: c5h10-1 + o => c5h9 + oh - qf[293] = sc[2] * sc[36]; - qr[293] = 0.0; - - // reaction 286: c5h9 + oh => c5h10-1 + o - qf[294] = sc[4] * sc[35]; - qr[294] = 0.0; - - // reaction 287: c5h10-1 + o => hco + pc4h9 - qf[295] = sc[2] * sc[36]; - qr[295] = 0.0; - - // reaction 288: c5h10-1 + o => ch3co + nc3h7 - qf[296] = sc[2] * sc[36]; - qr[296] = 0.0; - - // reaction 289: c5h10-1 + oh => c5h9 + h2o - qf[297] = sc[4] * sc[36]; - qr[297] = 0.0; - - // reaction 290: c5h9 + h2o => c5h10-1 + oh - qf[298] = sc[5] * sc[35]; - qr[298] = 0.0; - - // reaction 291: c5h10-1 + oh => ch2o + pc4h9 - qf[299] = sc[4] * sc[36]; - qr[299] = 0.0; - - // reaction 292: c5h10-1 + oh => ch3cho + nc3h7 - qf[300] = sc[4] * sc[36]; - qr[300] = 0.0; - - // reaction 293: c5h10-1 + ch3 => c5h9 + ch4 - qf[301] = sc[9] * sc[36]; - qr[301] = 0.0; - - // reaction 294: c5h9 + ch4 => c5h10-1 + ch3 - qf[302] = sc[10] * sc[35]; - qr[302] = 0.0; - - // reaction 295: h + h2o2 => h2 + ho2 - qf[303] = sc[0] * sc[12]; - qr[303] = 0.0; - - // reaction 296: h2 + ho2 => h + h2o2 - qf[304] = sc[1] * sc[11]; - qr[304] = 0.0; - - // reaction 297: hco + o => co2 + h - qf[305] = sc[2] * sc[7]; - qr[305] = 0.0; - - // reaction 298: co2 + h => hco + o - qf[306] = sc[0] * sc[8]; - qr[306] = 0.0; - - // reaction 299: ch3co + h => ch2co + h2 - qf[307] = sc[0] * sc[22]; - qr[307] = 0.0; - - // reaction 300: ch2co + h2 => ch3co + h - qf[308] = sc[1] * sc[20]; - qr[308] = 0.0; - - // reaction 301: ch3co + o => ch2co + oh - qf[309] = sc[2] * sc[22]; - qr[309] = 0.0; - - // reaction 302: ch2co + oh => ch3co + o - qf[310] = sc[4] * sc[20]; - qr[310] = 0.0; - - // reaction 303: ch3 + ch3co => ch2co + ch4 - qf[311] = sc[9] * sc[22]; - qr[311] = 0.0; - - // reaction 304: ch2co + ch4 => ch3 + ch3co - qf[312] = sc[10] * sc[20]; - qr[312] = 0.0; - - // reaction 305: c2h4 + o => ch2cho + h - qf[313] = sc[2] * sc[16]; - qr[313] = 0.0; - - // reaction 306: ch2cho + h => c2h4 + o - qf[314] = sc[0] * sc[23]; - qr[314] = 0.0; - - // reaction 307: c2h5 + o => ch3cho + h - qf[315] = sc[2] * sc[17]; - qr[315] = 0.0; - - // reaction 308: ch3cho + h => c2h5 + o - qf[316] = sc[0] * sc[24]; - qr[316] = 0.0; - - // reaction 309: c2h3 + c2h4 => c4h6 + h - qf[317] = sc[16] * sc[19]; - qr[317] = 0.0; - - // reaction 310: c4h6 + h => c2h3 + c2h4 - qf[318] = sc[0] * sc[27]; - qr[318] = 0.0; - - // reaction 313: c2h5o + o2 => ch3cho + ho2 - qf[319] = sc[3] * sc[37]; - qr[319] = 0.0; - - // reaction 314: ch3cho + ho2 => c2h5o + o2 - qf[320] = sc[11] * sc[24]; - qr[320] = 0.0; - - // reaction 315: h2o2 + o2 => 2 ho2 - qf[321] = sc[3] * sc[12]; - qr[321] = 0.0; - - // reaction 316: 2 ho2 => h2o2 + o2 - qf[322] = (sc[11] * sc[11]); - qr[322] = 0.0; - - // reaction 317: c2h3 + o2 => ch2cho + o - qf[323] = sc[3] * sc[19]; - qr[323] = 0.0; - - // reaction 318: ch2cho + o => c2h3 + o2 - qf[324] = sc[2] * sc[23]; - qr[324] = 0.0; - - // reaction 321: ch3o2h => ch3o + oh - qf[325] = sc[39]; - qr[325] = 0.0; - - // reaction 322: ch3o + oh => ch3o2h - qf[326] = sc[4] * sc[14]; - qr[326] = 0.0; - - // reaction 323: c3h2 + o2 => co + h + hcco - qf[327] = sc[3] * sc[49]; - qr[327] = 0.0; - - // reaction 324: ch2o + ch3o2 => ch3o2h + hco - qf[328] = sc[13] * sc[38]; - qr[328] = 0.0; - - // reaction 325: ch3o2h + hco => ch2o + ch3o2 - qf[329] = sc[7] * sc[39]; - qr[329] = 0.0; - - // reaction 326: c2h4 + ch3o2 => c2h3 + ch3o2h - qf[330] = sc[16] * sc[38]; - qr[330] = 0.0; - - // reaction 327: c2h3 + ch3o2h => c2h4 + ch3o2 - qf[331] = sc[19] * sc[39]; - qr[331] = 0.0; - - // reaction 328: ch3o2 + ch4 => ch3 + ch3o2h - qf[332] = sc[10] * sc[38]; - qr[332] = 0.0; - - // reaction 329: ch3 + ch3o2h => ch3o2 + ch4 - qf[333] = sc[9] * sc[39]; - qr[333] = 0.0; - - // reaction 330: c2h5 + ho2 => c2h5o + oh - qf[334] = sc[11] * sc[17]; - qr[334] = 0.0; - - // reaction 331: c2h5o + oh => c2h5 + ho2 - qf[335] = sc[4] * sc[37]; - qr[335] = 0.0; - - // reaction 332: ch3 + ch3o2 => 2 ch3o - qf[336] = sc[9] * sc[38]; - qr[336] = 0.0; - - // reaction 333: 2 ch3o => ch3 + ch3o2 - qf[337] = (sc[14] * sc[14]); - qr[337] = 0.0; - - // reaction 334: c2h5 + ch3o2 => c2h5o + ch3o - qf[338] = sc[17] * sc[38]; - qr[338] = 0.0; - - // reaction 335: c2h5o + ch3o => c2h5 + ch3o2 - qf[339] = sc[14] * sc[37]; - qr[339] = 0.0; - - // reaction 336: ch3o2 + ho2 => ch3o2h + o2 - qf[340] = sc[11] * sc[38]; - qr[340] = 0.0; - - // reaction 337: ch3o2h + o2 => ch3o2 + ho2 - qf[341] = sc[3] * sc[39]; - qr[341] = 0.0; - - // reaction 338: h2o2 + oh => h2o + ho2 - qf[342] = sc[4] * sc[12]; - qr[342] = 0.0; - - // reaction 339: h2o + ho2 => h2o2 + oh - qf[343] = sc[5] * sc[11]; - qr[343] = 0.0; - - // reaction 340: 2 ch3o2 => 2 ch3o + o2 - qf[344] = (sc[38] * sc[38]); - qr[344] = 0.0; - - // reaction 341: c2h6 + ch3o2 => c2h5 + ch3o2h - qf[345] = sc[15] * sc[38]; - qr[345] = 0.0; - - // reaction 342: c2h5 + ch3o2h => c2h6 + ch3o2 - qf[346] = sc[17] * sc[39]; - qr[346] = 0.0; - - // reaction 345: ch3cho + ch3o2 => ch3co + ch3o2h - qf[347] = sc[24] * sc[38]; - qr[347] = 0.0; - - // reaction 346: ch3co + ch3o2h => ch3cho + ch3o2 - qf[348] = sc[22] * sc[39]; - qr[348] = 0.0; - - // reaction 347: c2h3co => c2h3 + co - qf[349] = sc[40]; - qr[349] = 0.0; - - // reaction 348: c2h3 + co => c2h3co - qf[350] = sc[6] * sc[19]; - qr[350] = 0.0; - - // reaction 349: c2h3cho + oh => c2h3co + h2o - qf[351] = sc[4] * sc[41]; - qr[351] = 0.0; - - // reaction 350: c2h3co + h2o => c2h3cho + oh - qf[352] = sc[5] * sc[40]; - qr[352] = 0.0; - - // reaction 351: c2h3cho + h => c2h3co + h2 - qf[353] = sc[0] * sc[41]; - qr[353] = 0.0; - - // reaction 352: c2h3co + h2 => c2h3cho + h - qf[354] = sc[1] * sc[40]; - qr[354] = 0.0; - - // reaction 353: c2h3cho + o => c2h3co + oh - qf[355] = sc[2] * sc[41]; - qr[355] = 0.0; - - // reaction 354: c2h3co + oh => c2h3cho + o - qf[356] = sc[4] * sc[40]; - qr[356] = 0.0; - - // reaction 355: c2h3cho + ho2 => c2h3co + h2o2 - qf[357] = sc[11] * sc[41]; - qr[357] = 0.0; - - // reaction 356: c2h3co + h2o2 => c2h3cho + ho2 - qf[358] = sc[12] * sc[40]; - qr[358] = 0.0; - - // reaction 357: c2h3cho + ch3 => c2h3co + ch4 - qf[359] = sc[9] * sc[41]; - qr[359] = 0.0; - - // reaction 358: c2h3co + ch4 => c2h3cho + ch3 - qf[360] = sc[10] * sc[40]; - qr[360] = 0.0; - - // reaction 359: c2h3cho + ch3o2 => c2h3co + ch3o2h - qf[361] = sc[38] * sc[41]; - qr[361] = 0.0; - - // reaction 360: c2h3co + ch3o2h => c2h3cho + ch3o2 - qf[362] = sc[39] * sc[40]; - qr[362] = 0.0; - - // reaction 361: c3h5o => c2h3cho + h - qf[363] = sc[42]; - qr[363] = 0.0; - - // reaction 362: c2h3cho + h => c3h5o - qf[364] = sc[0] * sc[41]; - qr[364] = 0.0; - - // reaction 363: c3h5o => c2h3 + ch2o - qf[365] = sc[42]; - qr[365] = 0.0; - - // reaction 364: c2h3 + ch2o => c3h5o - qf[366] = sc[13] * sc[19]; - qr[366] = 0.0; - - // reaction 365: c3h5o + o2 => c2h3cho + ho2 - qf[367] = sc[3] * sc[42]; - qr[367] = 0.0; - - // reaction 366: c2h3cho + ho2 => c3h5o + o2 - qf[368] = sc[11] * sc[41]; - qr[368] = 0.0; - - // reaction 367: c3h5-a + ho2 => c3h5o + oh - qf[369] = sc[11] * sc[47]; - qr[369] = 0.0; - - // reaction 368: c3h5o + oh => c3h5-a + ho2 - qf[370] = sc[4] * sc[42]; - qr[370] = 0.0; - - // reaction 369: c3h5-a + ch3o2 => c3h5o + ch3o - qf[371] = sc[38] * sc[47]; - qr[371] = 0.0; - - // reaction 370: c3h5o + ch3o => c3h5-a + ch3o2 - qf[372] = sc[14] * sc[42]; - qr[372] = 0.0; - - // reaction 371: c3h6 + ch3o2 => c3h5-a + ch3o2h - qf[373] = sc[26] * sc[38]; - qr[373] = 0.0; - - // reaction 372: c3h5-a + ch3o2h => c3h6 + ch3o2 - qf[374] = sc[39] * sc[47]; - qr[374] = 0.0; - - // reaction 373: ch3 + oh => ch2(s) + h2o - qf[375] = sc[4] * sc[9]; - qr[375] = 0.0; - - // reaction 374: ch2(s) + h2o => ch3 + oh - qf[376] = sc[5] * sc[50]; - qr[376] = 0.0; - - // reaction 375: c4h7o => c2h3 + ch3cho - qf[377] = sc[43]; - qr[377] = 0.0; - - // reaction 376: c2h3 + ch3cho => c4h7o - qf[378] = sc[19] * sc[24]; - qr[378] = 0.0; - - // reaction 377: c4h7o => c2h3cho + ch3 - qf[379] = sc[43]; - qr[379] = 0.0; - - // reaction 378: c2h3cho + ch3 => c4h7o - qf[380] = sc[9] * sc[41]; - qr[380] = 0.0; - - // reaction 379: c4h7 + ho2 => c4h7o + oh - qf[381] = sc[11] * sc[29]; - qr[381] = 0.0; - - // reaction 380: c4h7o + oh => c4h7 + ho2 - qf[382] = sc[4] * sc[43]; - qr[382] = 0.0; - - // reaction 381: c4h7 + ch3o2 => c4h7o + ch3o - qf[383] = sc[29] * sc[38]; - qr[383] = 0.0; - - // reaction 382: c4h7o + ch3o => c4h7 + ch3o2 - qf[384] = sc[14] * sc[43]; - qr[384] = 0.0; - - // reaction 383: c4h8-1 + oh => ch2o + nc3h7 - qf[385] = sc[4] * sc[30]; - qr[385] = 0.0; - - // reaction 384: ch2o + nc3h7 => c4h8-1 + oh - qf[386] = sc[13] * sc[28]; - qr[386] = 0.0; - - // reaction 385: c4h8-1 + o => c3h6 + ch2o - qf[387] = sc[2] * sc[30]; - qr[387] = 0.0; - - // reaction 386: c3h6 + ch2o => c4h8-1 + o - qf[388] = sc[13] * sc[26]; - qr[388] = 0.0; - - // reaction 387: c4h8-1 + o => c2h4 + ch3cho - qf[389] = sc[2] * sc[30]; - qr[389] = 0.0; - - // reaction 388: c2h4 + ch3cho => c4h8-1 + o - qf[390] = sc[16] * sc[24]; - qr[390] = 0.0; - - // reaction 389: c4h8-1 + o => c2h5 + ch3co - qf[391] = sc[2] * sc[30]; - qr[391] = 0.0; - - // reaction 390: c2h5 + ch3co => c4h8-1 + o - qf[392] = sc[17] * sc[22]; - qr[392] = 0.0; - - // reaction 391: c4h8-1 + oh => c2h5 + ch3cho - qf[393] = sc[4] * sc[30]; - qr[393] = 0.0; - - // reaction 392: c2h5 + ch3cho => c4h8-1 + oh - qf[394] = sc[17] * sc[24]; - qr[394] = 0.0; - - // reaction 393: c4h8-1 + oh => c2h6 + ch3co - qf[395] = sc[4] * sc[30]; - qr[395] = 0.0; - - // reaction 394: c2h6 + ch3co => c4h8-1 + oh - qf[396] = sc[15] * sc[22]; - qr[396] = 0.0; - - // reaction 395: c4h8-1 + o => c2h5co + ch3 - qf[397] = sc[2] * sc[30]; - qr[397] = 0.0; - - // reaction 396: c2h5co + ch3 => c4h8-1 + o - qf[398] = sc[9] * sc[34]; - qr[398] = 0.0; - - // reaction 397: c4h8-1 + oh => c2h5cho + ch3 - qf[399] = sc[4] * sc[30]; - qr[399] = 0.0; - - // reaction 398: c2h5cho + ch3 => c4h8-1 + oh - qf[400] = sc[9] * sc[33]; - qr[400] = 0.0; - - // reaction 399: c4h8-1 + oh => c2h5co + ch4 - qf[401] = sc[4] * sc[30]; - qr[401] = 0.0; - - // reaction 400: c2h5co + ch4 => c4h8-1 + oh - qf[402] = sc[10] * sc[34]; - qr[402] = 0.0; - - // reaction 401: c4h8-1 + ch3o2 => c4h7 + ch3o2h - qf[403] = sc[30] * sc[38]; - qr[403] = 0.0; - - // reaction 402: c4h7 + ch3o2h => c4h8-1 + ch3o2 - qf[404] = sc[29] * sc[39]; - qr[404] = 0.0; - - // reaction 403: c4h8ooh1-3o2 => c4h8ooh1-3 + o2 - qf[405] = sc[44]; - qr[405] = 0.0; - - // reaction 404: c4h8ooh1-3 + o2 => c4h8ooh1-3o2 - qf[406] = sc[3] * sc[45]; - qr[406] = 0.0; - - // reaction 405: c4h8ooh1-3o2 => nc4ket13 + oh - qf[407] = sc[44]; - qr[407] = 0.0; - - // reaction 406: nc4ket13 + oh => c4h8ooh1-3o2 - qf[408] = sc[4] * sc[51]; - qr[408] = 0.0; - - // reaction 407: c4h8ooh1-3 => c3h6 + ch2o + oh - qf[409] = sc[45]; - qr[409] = 0.0; - - // reaction 408: pc4h9o2 => c4h8ooh1-3 - qf[410] = sc[46]; - qr[410] = 0.0; - - // reaction 409: c4h8ooh1-3 => pc4h9o2 - qf[411] = sc[45]; - qr[411] = 0.0; - - // reaction 410: c2h5cho + ch3o2 => c2h5co + ch3o2h - qf[412] = sc[33] * sc[38]; - qr[412] = 0.0; - - // reaction 411: c2h5co + ch3o2h => c2h5cho + ch3o2 - qf[413] = sc[34] * sc[39]; - qr[413] = 0.0; - - // reaction 412: c2h5cho + c4h7 => c2h5co + c4h8-1 - qf[414] = sc[29] * sc[33]; - qr[414] = 0.0; - - // reaction 413: c2h5co + c4h8-1 => c2h5cho + c4h7 - qf[415] = sc[30] * sc[34]; - qr[415] = 0.0; - - // reaction 414: c3h4-a + ho2 => c2h4 + co + oh - qf[416] = sc[11] * sc[25]; - qr[416] = 0.0; - - // reaction 415: c2h4 + co + oh => c3h4-a + ho2 - qf[417] = sc[4] * sc[6] * sc[16]; - qr[417] = 0.0; - - // reaction 416: c3h4-a + ho2 => c3h3 + h2o2 - qf[418] = sc[11] * sc[25]; - qr[418] = 0.0; - - // reaction 417: c3h3 + h2o2 => c3h4-a + ho2 - qf[419] = sc[12] * sc[48]; - qr[419] = 0.0; - - // reaction 418: c3h6 + o2 => c3h5-a + ho2 - qf[420] = sc[3] * sc[26]; - qr[420] = 0.0; - - // reaction 419: c3h5-a + ho2 => c3h6 + o2 - qf[421] = sc[11] * sc[47]; - qr[421] = 0.0; - - // reaction 420: c3h6 + ch3 => c3h5-a + ch4 - qf[422] = sc[9] * sc[26]; - qr[422] = 0.0; - - // reaction 421: c3h5-a + ch4 => c3h6 + ch3 - qf[423] = sc[10] * sc[47]; - qr[423] = 0.0; - - // reaction 422: c2h5 + c3h6 => c2h6 + c3h5-a - qf[424] = sc[17] * sc[26]; - qr[424] = 0.0; - - // reaction 423: c2h6 + c3h5-a => c2h5 + c3h6 - qf[425] = sc[15] * sc[47]; - qr[425] = 0.0; - - // reaction 424: c3h5-a + ho2 => c2h3 + ch2o + oh - qf[426] = sc[11] * sc[47]; - qr[426] = 0.0; - - // reaction 425: c2h3 + ch2o + oh => c3h5-a + ho2 - qf[427] = sc[4] * sc[13] * sc[19]; - qr[427] = 0.0; - - // reaction 426: c3h5-a + h => c3h4-a + h2 - qf[428] = sc[0] * sc[47]; - qr[428] = 0.0; - - // reaction 427: c3h4-a + h2 => c3h5-a + h - qf[429] = sc[1] * sc[25]; - qr[429] = 0.0; - - // reaction 428: c3h5-a + ch3 => c3h4-a + ch4 - qf[430] = sc[9] * sc[47]; - qr[430] = 0.0; - - // reaction 429: c3h4-a + ch4 => c3h5-a + ch3 - qf[431] = sc[10] * sc[25]; - qr[431] = 0.0; - - // reaction 430: c2h5 + c3h5-a => c2h6 + c3h4-a - qf[432] = sc[17] * sc[47]; - qr[432] = 0.0; - - // reaction 431: c2h6 + c3h4-a => c2h5 + c3h5-a - qf[433] = sc[15] * sc[25]; - qr[433] = 0.0; - - // reaction 432: c2h5 + c3h5-a => c2h4 + c3h6 - qf[434] = sc[17] * sc[47]; - qr[434] = 0.0; - - // reaction 433: c2h4 + c3h6 => c2h5 + c3h5-a - qf[435] = sc[16] * sc[26]; - qr[435] = 0.0; - - // reaction 434: c2h3 + c3h5-a => c2h4 + c3h4-a - qf[436] = sc[19] * sc[47]; - qr[436] = 0.0; - - // reaction 435: c2h4 + c3h4-a => c2h3 + c3h5-a - qf[437] = sc[16] * sc[25]; - qr[437] = 0.0; - - // reaction 436: c3h4-a + c3h6 => 2 c3h5-a - qf[438] = sc[25] * sc[26]; - qr[438] = 0.0; - - // reaction 437: 2 c3h5-a => c3h4-a + c3h6 - qf[439] = (sc[47] * sc[47]); - qr[439] = 0.0; - - // reaction 438: c3h5-a + o2 => c2h3cho + oh - qf[440] = sc[3] * sc[47]; - qr[440] = 0.0; - - // reaction 439: c2h3cho + oh => c3h5-a + o2 - qf[441] = sc[4] * sc[41]; - qr[441] = 0.0; - - // reaction 442: c3h4-a + o2 => c3h3 + ho2 - qf[442] = sc[3] * sc[25]; - qr[442] = 0.0; - - // reaction 443: c3h3 + ho2 => c3h4-a + o2 - qf[443] = sc[11] * sc[48]; - qr[443] = 0.0; - - // reaction 444: c3h3 + h => c3h2 + h2 - qf[444] = sc[0] * sc[48]; - qr[444] = 0.0; - - // reaction 445: c3h2 + h2 => c3h3 + h - qf[445] = sc[1] * sc[49]; - qr[445] = 0.0; - - // reaction 446: c3h4-a + oh => c3h3 + h2o - qf[446] = sc[4] * sc[25]; - qr[446] = 0.0; - - // reaction 447: c3h3 + h2o => c3h4-a + oh - qf[447] = sc[5] * sc[48]; - qr[447] = 0.0; - - // reaction 448: c3h4-a + o => c2h4 + co - qf[448] = sc[2] * sc[25]; - qr[448] = 0.0; - - // reaction 449: c2h4 + co => c3h4-a + o - qf[449] = sc[6] * sc[16]; - qr[449] = 0.0; - - // reaction 450: c3h2 + oh => c2h2 + hco - qf[450] = sc[4] * sc[49]; - qr[450] = 0.0; - - // reaction 451: c2h2 + hco => c3h2 + oh - qf[451] = sc[7] * sc[18]; - qr[451] = 0.0; - - // reaction 452: c3h5-a => c3h4-a + h - qf[452] = sc[47]; - qr[452] = 0.0; - - // reaction 453: c3h4-a + h => c3h5-a - qf[453] = sc[0] * sc[25]; - qr[453] = 0.0; - - // reaction 454: c3h4-a + h => c3h3 + h2 - qf[454] = sc[0] * sc[25]; - qr[454] = 0.0; - - // reaction 455: c3h3 + h2 => c3h4-a + h - qf[455] = sc[1] * sc[48]; - qr[455] = 0.0; - - // reaction 456: c3h4-a + ch3 => c3h3 + ch4 - qf[456] = sc[9] * sc[25]; - qr[456] = 0.0; - - // reaction 457: c3h3 + ch4 => c3h4-a + ch3 - qf[457] = sc[10] * sc[48]; - qr[457] = 0.0; - - // reaction 458: c3h4-a + c3h5-a => c3h3 + c3h6 - qf[458] = sc[25] * sc[47]; - qr[458] = 0.0; - - // reaction 459: c3h3 + c3h6 => c3h4-a + c3h5-a - qf[459] = sc[26] * sc[48]; - qr[459] = 0.0; - - // reaction 460: c3h3 + oh => c3h2 + h2o - qf[460] = sc[4] * sc[48]; - qr[460] = 0.0; - - // reaction 461: c3h2 + h2o => c3h3 + oh - qf[461] = sc[5] * sc[49]; - qr[461] = 0.0; - - // reaction 462: c3h3 + o2 => ch2co + hco - qf[462] = sc[3] * sc[48]; - qr[462] = 0.0; - - // reaction 463: ch2co + hco => c3h3 + o2 - qf[463] = sc[7] * sc[20]; - qr[463] = 0.0; - - // reaction 464: pc4h9o2 => o2 + pc4h9 - qf[464] = sc[46]; - qr[464] = 0.0; - - // reaction 465: o2 + pc4h9 => pc4h9o2 - qf[465] = sc[3] * sc[31]; - qr[465] = 0.0; - - // reaction 466: ch2cho => ch2co + h - qf[466] = sc[23]; - qr[466] = 0.0; - - // reaction 467: ch2co + h => ch2cho - qf[467] = sc[0] * sc[20]; - qr[467] = 0.0; - - // reaction 468: ch2cho + o2 => ch2o + co + oh - qf[468] = sc[3] * sc[23]; - qr[468] = 0.0; - - // reaction 469: nc4ket13 => ch2cho + ch3cho + oh - qf[469] = sc[51]; - qr[469] = 0.0; - - // reaction 470: c3h5-a + o2 => c3h4-a + ho2 - qf[470] = sc[3] * sc[47]; - qr[470] = 0.0; - - // reaction 471: c3h4-a + ho2 => c3h5-a + o2 - qf[471] = sc[11] * sc[25]; - qr[471] = 0.0; - - // reaction 472: c3h5-a + o2 => ch2cho + ch2o - qf[472] = sc[3] * sc[47]; - qr[472] = 0.0; - - // reaction 473: ch2cho + ch2o => c3h5-a + o2 - qf[473] = sc[13] * sc[23]; - qr[473] = 0.0; - - // reaction 474: c3h5-a + o2 => c2h2 + ch2o + oh - qf[474] = sc[3] * sc[47]; - qr[474] = 0.0; - - // reaction 475: hcco + o2 => co2 + hco - qf[475] = sc[3] * sc[21]; - qr[475] = 0.0; - - // reaction 476: co2 + hco => hcco + o2 - qf[476] = sc[7] * sc[8]; - qr[476] = 0.0; - - // reaction 477: ch3 + o2 => ch2o + oh - qf[477] = sc[3] * sc[9]; - qr[477] = 0.0; - - // reaction 478: ch2o + oh => ch3 + o2 - qf[478] = sc[4] * sc[13]; - qr[478] = 0.0; - - // reaction 479: c2h4 + h2 => 2 ch3 - qf[479] = sc[1] * sc[16]; - qr[479] = 0.0; - - // reaction 480: 2 ch3 => c2h4 + h2 - qf[480] = (sc[9] * sc[9]); - qr[480] = 0.0; - - // reaction 481: nc3h7cho + o2 => ho2 + nc3h7co - qf[481] = sc[3] * sc[52]; - qr[481] = 0.0; - - // reaction 482: ho2 + nc3h7co => nc3h7cho + o2 - qf[482] = sc[11] * sc[53]; - qr[482] = 0.0; - - // reaction 483: nc3h7cho + oh => h2o + nc3h7co - qf[483] = sc[4] * sc[52]; - qr[483] = 0.0; - - // reaction 484: h2o + nc3h7co => nc3h7cho + oh - qf[484] = sc[5] * sc[53]; - qr[484] = 0.0; - - // reaction 485: h + nc3h7cho => h2 + nc3h7co - qf[485] = sc[0] * sc[52]; - qr[485] = 0.0; - - // reaction 486: h2 + nc3h7co => h + nc3h7cho - qf[486] = sc[1] * sc[53]; - qr[486] = 0.0; - - // reaction 487: nc3h7cho + o => nc3h7co + oh - qf[487] = sc[2] * sc[52]; - qr[487] = 0.0; - - // reaction 488: nc3h7co + oh => nc3h7cho + o - qf[488] = sc[4] * sc[53]; - qr[488] = 0.0; - - // reaction 489: ho2 + nc3h7cho => h2o2 + nc3h7co - qf[489] = sc[11] * sc[52]; - qr[489] = 0.0; - - // reaction 490: h2o2 + nc3h7co => ho2 + nc3h7cho - qf[490] = sc[12] * sc[53]; - qr[490] = 0.0; - - // reaction 491: ch3 + nc3h7cho => ch4 + nc3h7co - qf[491] = sc[9] * sc[52]; - qr[491] = 0.0; - - // reaction 492: ch4 + nc3h7co => ch3 + nc3h7cho - qf[492] = sc[10] * sc[53]; - qr[492] = 0.0; - - // reaction 493: ch3o2 + nc3h7cho => ch3o2h + nc3h7co - qf[493] = sc[38] * sc[52]; - qr[493] = 0.0; - - // reaction 494: ch3o2h + nc3h7co => ch3o2 + nc3h7cho - qf[494] = sc[39] * sc[53]; - qr[494] = 0.0; - - // reaction 495: nc3h7co => co + nc3h7 - qf[495] = sc[53]; - qr[495] = 0.0; - - // reaction 496: co + nc3h7 => nc3h7co - qf[496] = sc[6] * sc[28]; - qr[496] = 0.0; - - // reaction 497: c2h5coch2 => c2h5 + ch2co - qf[497] = sc[54]; - qr[497] = 0.0; - - // reaction 498: c2h5 + ch2co => c2h5coch2 - qf[498] = sc[17] * sc[20]; - qr[498] = 0.0; - - // reaction 499: nc3h7coch2 => ch2co + nc3h7 - qf[499] = sc[55]; - qr[499] = 0.0; - - // reaction 500: ch2co + nc3h7 => nc3h7coch2 - qf[500] = sc[20] * sc[28]; - qr[500] = 0.0; - - // reaction 501: nc4h9cho + o2 => ho2 + nc4h9co - qf[501] = sc[3] * sc[56]; - qr[501] = 0.0; - - // reaction 502: ho2 + nc4h9co => nc4h9cho + o2 - qf[502] = sc[11] * sc[57]; - qr[502] = 0.0; - - // reaction 503: nc4h9cho + oh => h2o + nc4h9co - qf[503] = sc[4] * sc[56]; - qr[503] = 0.0; - - // reaction 504: h2o + nc4h9co => nc4h9cho + oh - qf[504] = sc[5] * sc[57]; - qr[504] = 0.0; - - // reaction 505: h + nc4h9cho => h2 + nc4h9co - qf[505] = sc[0] * sc[56]; - qr[505] = 0.0; - - // reaction 506: h2 + nc4h9co => h + nc4h9cho - qf[506] = sc[1] * sc[57]; - qr[506] = 0.0; - - // reaction 507: nc4h9cho + o => nc4h9co + oh - qf[507] = sc[2] * sc[56]; - qr[507] = 0.0; - - // reaction 508: nc4h9co + oh => nc4h9cho + o - qf[508] = sc[4] * sc[57]; - qr[508] = 0.0; - - // reaction 509: ho2 + nc4h9cho => h2o2 + nc4h9co - qf[509] = sc[11] * sc[56]; - qr[509] = 0.0; - - // reaction 510: h2o2 + nc4h9co => ho2 + nc4h9cho - qf[510] = sc[12] * sc[57]; - qr[510] = 0.0; - - // reaction 511: ch3 + nc4h9cho => ch4 + nc4h9co - qf[511] = sc[9] * sc[56]; - qr[511] = 0.0; - - // reaction 512: ch4 + nc4h9co => ch3 + nc4h9cho - qf[512] = sc[10] * sc[57]; - qr[512] = 0.0; - - // reaction 513: ch3o2 + nc4h9cho => ch3o2h + nc4h9co - qf[513] = sc[38] * sc[56]; - qr[513] = 0.0; - - // reaction 514: ch3o2h + nc4h9co => ch3o2 + nc4h9cho - qf[514] = sc[39] * sc[57]; - qr[514] = 0.0; - - // reaction 515: nc4h9co => co + pc4h9 - qf[515] = sc[57]; - qr[515] = 0.0; - - // reaction 516: co + pc4h9 => nc4h9co - qf[516] = sc[6] * sc[31]; - qr[516] = 0.0; - - // reaction 517: ch2(s) + ch4 => 2 ch3 - qf[517] = sc[10] * sc[50]; - qr[517] = 0.0; - - // reaction 518: 2 ch3 => ch2(s) + ch4 - qf[518] = (sc[9] * sc[9]); - qr[518] = 0.0; - - // reaction 519: c2h6 + ch2(s) => c2h5 + ch3 - qf[519] = sc[15] * sc[50]; - qr[519] = 0.0; - - // reaction 520: c2h5 + ch3 => c2h6 + ch2(s) - qf[520] = sc[9] * sc[17]; - qr[520] = 0.0; - - // reaction 521: ch2(s) + o2 => co + h + oh - qf[521] = sc[3] * sc[50]; - qr[521] = 0.0; - - // reaction 522: ch2(s) + h2 => ch3 + h - qf[522] = sc[1] * sc[50]; - qr[522] = 0.0; - - // reaction 523: ch3 + h => ch2(s) + h2 - qf[523] = sc[0] * sc[9]; - qr[523] = 0.0; - - // reaction 524: ch2(s) + o => co + 2 h - qf[524] = sc[2] * sc[50]; - qr[524] = 0.0; - - // reaction 525: ch2(s) + oh => ch2o + h - qf[525] = sc[4] * sc[50]; - qr[525] = 0.0; - - // reaction 526: ch2o + h => ch2(s) + oh - qf[526] = sc[0] * sc[13]; - qr[526] = 0.0; - - // reaction 527: ch2(s) + co2 => ch2o + co - qf[527] = sc[8] * sc[50]; - qr[527] = 0.0; - - // reaction 528: ch2o + co => ch2(s) + co2 - qf[528] = sc[6] * sc[13]; - qr[528] = 0.0; - - // reaction 529: ch2(s) + ch3 => c2h4 + h - qf[529] = sc[9] * sc[50]; - qr[529] = 0.0; - - // reaction 530: c2h4 + h => ch2(s) + ch3 - qf[530] = sc[0] * sc[16]; - qr[530] = 0.0; - - // reaction 531: ch2(s) + ch2co => c2h4 + co - qf[531] = sc[20] * sc[50]; - qr[531] = 0.0; - - // reaction 532: c2h4 + co => ch2(s) + ch2co - qf[532] = sc[6] * sc[16]; - qr[532] = 0.0; - - // reaction 533: nc7h16 => c7h15-1 + h - qf[533] = sc[58]; - qr[533] = 0.0; - - // reaction 534: c7h15-1 + h => nc7h16 - qf[534] = sc[0] * sc[59]; - qr[534] = 0.0; - - // reaction 535: nc7h16 => c7h15-2 + h - qf[535] = sc[58]; - qr[535] = 0.0; - - // reaction 536: c7h15-2 + h => nc7h16 - qf[536] = sc[0] * sc[60]; - qr[536] = 0.0; - - // reaction 537: nc7h16 => c7h15-3 + h - qf[537] = sc[58]; - qr[537] = 0.0; - - // reaction 538: c7h15-3 + h => nc7h16 - qf[538] = sc[0] * sc[61]; - qr[538] = 0.0; - - // reaction 539: nc7h16 => c7h15-4 + h - qf[539] = sc[58]; - qr[539] = 0.0; - - // reaction 540: c7h15-4 + h => nc7h16 - qf[540] = sc[0] * sc[62]; - qr[540] = 0.0; - - // reaction 541: nc7h16 => nc3h7 + pc4h9 - qf[541] = sc[58]; - qr[541] = 0.0; - - // reaction 542: nc3h7 + pc4h9 => nc7h16 - qf[542] = sc[28] * sc[31]; - qr[542] = 0.0; - - // reaction 543: h + nc7h16 => c7h15-1 + h2 - qf[543] = sc[0] * sc[58]; - qr[543] = 0.0; - - // reaction 544: c7h15-1 + h2 => h + nc7h16 - qf[544] = sc[1] * sc[59]; - qr[544] = 0.0; - - // reaction 545: h + nc7h16 => c7h15-2 + h2 - qf[545] = sc[0] * sc[58]; - qr[545] = 0.0; - - // reaction 546: c7h15-2 + h2 => h + nc7h16 - qf[546] = sc[1] * sc[60]; - qr[546] = 0.0; - - // reaction 547: h + nc7h16 => c7h15-3 + h2 - qf[547] = sc[0] * sc[58]; - qr[547] = 0.0; - - // reaction 548: c7h15-3 + h2 => h + nc7h16 - qf[548] = sc[1] * sc[61]; - qr[548] = 0.0; - - // reaction 549: h + nc7h16 => c7h15-4 + h2 - qf[549] = sc[0] * sc[58]; - qr[549] = 0.0; - - // reaction 550: c7h15-4 + h2 => h + nc7h16 - qf[550] = sc[1] * sc[62]; - qr[550] = 0.0; - - // reaction 551: nc7h16 + o => c7h15-1 + oh - qf[551] = sc[2] * sc[58]; - qr[551] = 0.0; - - // reaction 552: c7h15-1 + oh => nc7h16 + o - qf[552] = sc[4] * sc[59]; - qr[552] = 0.0; - - // reaction 553: nc7h16 + o => c7h15-2 + oh - qf[553] = sc[2] * sc[58]; - qr[553] = 0.0; - - // reaction 554: c7h15-2 + oh => nc7h16 + o - qf[554] = sc[4] * sc[60]; - qr[554] = 0.0; - - // reaction 555: nc7h16 + o => c7h15-3 + oh - qf[555] = sc[2] * sc[58]; - qr[555] = 0.0; - - // reaction 556: c7h15-3 + oh => nc7h16 + o - qf[556] = sc[4] * sc[61]; - qr[556] = 0.0; - - // reaction 557: nc7h16 + o => c7h15-4 + oh - qf[557] = sc[2] * sc[58]; - qr[557] = 0.0; - - // reaction 558: c7h15-4 + oh => nc7h16 + o - qf[558] = sc[4] * sc[62]; - qr[558] = 0.0; - - // reaction 559: nc7h16 + oh => c7h15-1 + h2o - qf[559] = sc[4] * sc[58]; - qr[559] = 0.0; - - // reaction 560: c7h15-1 + h2o => nc7h16 + oh - qf[560] = sc[5] * sc[59]; - qr[560] = 0.0; - - // reaction 561: nc7h16 + oh => c7h15-2 + h2o - qf[561] = sc[4] * sc[58]; - qr[561] = 0.0; - - // reaction 562: c7h15-2 + h2o => nc7h16 + oh - qf[562] = sc[5] * sc[60]; - qr[562] = 0.0; - - // reaction 563: nc7h16 + oh => c7h15-3 + h2o - qf[563] = sc[4] * sc[58]; - qr[563] = 0.0; - - // reaction 564: c7h15-3 + h2o => nc7h16 + oh - qf[564] = sc[5] * sc[61]; - qr[564] = 0.0; - - // reaction 565: nc7h16 + oh => c7h15-4 + h2o - qf[565] = sc[4] * sc[58]; - qr[565] = 0.0; - - // reaction 566: c7h15-4 + h2o => nc7h16 + oh - qf[566] = sc[5] * sc[62]; - qr[566] = 0.0; - - // reaction 567: ho2 + nc7h16 => c7h15-1 + h2o2 - qf[567] = sc[11] * sc[58]; - qr[567] = 0.0; - - // reaction 568: c7h15-1 + h2o2 => ho2 + nc7h16 - qf[568] = sc[12] * sc[59]; - qr[568] = 0.0; - - // reaction 569: ho2 + nc7h16 => c7h15-2 + h2o2 - qf[569] = sc[11] * sc[58]; - qr[569] = 0.0; - - // reaction 570: c7h15-2 + h2o2 => ho2 + nc7h16 - qf[570] = sc[12] * sc[60]; - qr[570] = 0.0; - - // reaction 571: ho2 + nc7h16 => c7h15-3 + h2o2 - qf[571] = sc[11] * sc[58]; - qr[571] = 0.0; - - // reaction 572: c7h15-3 + h2o2 => ho2 + nc7h16 - qf[572] = sc[12] * sc[61]; - qr[572] = 0.0; - - // reaction 573: ho2 + nc7h16 => c7h15-4 + h2o2 - qf[573] = sc[11] * sc[58]; - qr[573] = 0.0; - - // reaction 574: c7h15-4 + h2o2 => ho2 + nc7h16 - qf[574] = sc[12] * sc[62]; - qr[574] = 0.0; - - // reaction 575: ch3 + nc7h16 => c7h15-1 + ch4 - qf[575] = sc[9] * sc[58]; - qr[575] = 0.0; - - // reaction 576: c7h15-1 + ch4 => ch3 + nc7h16 - qf[576] = sc[10] * sc[59]; - qr[576] = 0.0; - - // reaction 577: ch3 + nc7h16 => c7h15-2 + ch4 - qf[577] = sc[9] * sc[58]; - qr[577] = 0.0; - - // reaction 578: c7h15-2 + ch4 => ch3 + nc7h16 - qf[578] = sc[10] * sc[60]; - qr[578] = 0.0; - - // reaction 579: ch3 + nc7h16 => c7h15-3 + ch4 - qf[579] = sc[9] * sc[58]; - qr[579] = 0.0; - - // reaction 580: c7h15-3 + ch4 => ch3 + nc7h16 - qf[580] = sc[10] * sc[61]; - qr[580] = 0.0; - - // reaction 581: ch3 + nc7h16 => c7h15-4 + ch4 - qf[581] = sc[9] * sc[58]; - qr[581] = 0.0; - - // reaction 582: c7h15-4 + ch4 => ch3 + nc7h16 - qf[582] = sc[10] * sc[62]; - qr[582] = 0.0; - - // reaction 583: nc7h16 + o2 => c7h15-1 + ho2 - qf[583] = sc[3] * sc[58]; - qr[583] = 0.0; - - // reaction 584: c7h15-1 + ho2 => nc7h16 + o2 - qf[584] = sc[11] * sc[59]; - qr[584] = 0.0; - - // reaction 585: nc7h16 + o2 => c7h15-2 + ho2 - qf[585] = sc[3] * sc[58]; - qr[585] = 0.0; - - // reaction 586: c7h15-2 + ho2 => nc7h16 + o2 - qf[586] = sc[11] * sc[60]; - qr[586] = 0.0; - - // reaction 587: nc7h16 + o2 => c7h15-3 + ho2 - qf[587] = sc[3] * sc[58]; - qr[587] = 0.0; - - // reaction 588: c7h15-3 + ho2 => nc7h16 + o2 - qf[588] = sc[11] * sc[61]; - qr[588] = 0.0; - - // reaction 589: nc7h16 + o2 => c7h15-4 + ho2 - qf[589] = sc[3] * sc[58]; - qr[589] = 0.0; - - // reaction 590: c7h15-4 + ho2 => nc7h16 + o2 - qf[590] = sc[11] * sc[62]; - qr[590] = 0.0; - - // reaction 591: c2h5 + nc7h16 => c2h6 + c7h15-1 - qf[591] = sc[17] * sc[58]; - qr[591] = 0.0; - - // reaction 592: c2h6 + c7h15-1 => c2h5 + nc7h16 - qf[592] = sc[15] * sc[59]; - qr[592] = 0.0; - - // reaction 593: c2h5 + nc7h16 => c2h6 + c7h15-2 - qf[593] = sc[17] * sc[58]; - qr[593] = 0.0; - - // reaction 594: c2h6 + c7h15-2 => c2h5 + nc7h16 - qf[594] = sc[15] * sc[60]; - qr[594] = 0.0; - - // reaction 595: c2h5 + nc7h16 => c2h6 + c7h15-3 - qf[595] = sc[17] * sc[58]; - qr[595] = 0.0; - - // reaction 596: c2h6 + c7h15-3 => c2h5 + nc7h16 - qf[596] = sc[15] * sc[61]; - qr[596] = 0.0; - - // reaction 597: c2h5 + nc7h16 => c2h6 + c7h15-4 - qf[597] = sc[17] * sc[58]; - qr[597] = 0.0; - - // reaction 598: c2h6 + c7h15-4 => c2h5 + nc7h16 - qf[598] = sc[15] * sc[62]; - qr[598] = 0.0; - - // reaction 599: c2h3 + nc7h16 => c2h4 + c7h15-1 - qf[599] = sc[19] * sc[58]; - qr[599] = 0.0; - - // reaction 600: c2h4 + c7h15-1 => c2h3 + nc7h16 - qf[600] = sc[16] * sc[59]; - qr[600] = 0.0; - - // reaction 601: c2h3 + nc7h16 => c2h4 + c7h15-2 - qf[601] = sc[19] * sc[58]; - qr[601] = 0.0; - - // reaction 602: c2h4 + c7h15-2 => c2h3 + nc7h16 - qf[602] = sc[16] * sc[60]; - qr[602] = 0.0; - - // reaction 603: c2h3 + nc7h16 => c2h4 + c7h15-3 - qf[603] = sc[19] * sc[58]; - qr[603] = 0.0; - - // reaction 604: c2h4 + c7h15-3 => c2h3 + nc7h16 - qf[604] = sc[16] * sc[61]; - qr[604] = 0.0; - - // reaction 605: c2h3 + nc7h16 => c2h4 + c7h15-4 - qf[605] = sc[19] * sc[58]; - qr[605] = 0.0; - - // reaction 606: c2h4 + c7h15-4 => c2h3 + nc7h16 - qf[606] = sc[16] * sc[62]; - qr[606] = 0.0; - - // reaction 607: ch3o2 + nc7h16 => c7h15-1 + ch3o2h - qf[607] = sc[38] * sc[58]; - qr[607] = 0.0; - - // reaction 608: c7h15-1 + ch3o2h => ch3o2 + nc7h16 - qf[608] = sc[39] * sc[59]; - qr[608] = 0.0; - - // reaction 609: ch3o2 + nc7h16 => c7h15-2 + ch3o2h - qf[609] = sc[38] * sc[58]; - qr[609] = 0.0; - - // reaction 610: c7h15-2 + ch3o2h => ch3o2 + nc7h16 - qf[610] = sc[39] * sc[60]; - qr[610] = 0.0; - - // reaction 611: ch3o2 + nc7h16 => c7h15-3 + ch3o2h - qf[611] = sc[38] * sc[58]; - qr[611] = 0.0; - - // reaction 612: c7h15-3 + ch3o2h => ch3o2 + nc7h16 - qf[612] = sc[39] * sc[61]; - qr[612] = 0.0; - - // reaction 613: ch3o2 + nc7h16 => c7h15-4 + ch3o2h - qf[613] = sc[38] * sc[58]; - qr[613] = 0.0; - - // reaction 614: c7h15-4 + ch3o2h => ch3o2 + nc7h16 - qf[614] = sc[39] * sc[62]; - qr[614] = 0.0; - - // reaction 615: c7h15-1 + nc7h16 => c7h15-2 + nc7h16 - qf[615] = sc[58] * sc[59]; - qr[615] = 0.0; - - // reaction 616: c7h15-2 + nc7h16 => c7h15-1 + nc7h16 - qf[616] = sc[58] * sc[60]; - qr[616] = 0.0; - - // reaction 617: c7h15-1 + nc7h16 => c7h15-3 + nc7h16 - qf[617] = sc[58] * sc[59]; - qr[617] = 0.0; - - // reaction 618: c7h15-3 + nc7h16 => c7h15-1 + nc7h16 - qf[618] = sc[58] * sc[61]; - qr[618] = 0.0; - - // reaction 619: c7h15-1 + nc7h16 => c7h15-4 + nc7h16 - qf[619] = sc[58] * sc[59]; - qr[619] = 0.0; - - // reaction 620: c7h15-4 + nc7h16 => c7h15-1 + nc7h16 - qf[620] = sc[58] * sc[62]; - qr[620] = 0.0; - - // reaction 621: c7h15-2 + nc7h16 => c7h15-3 + nc7h16 - qf[621] = sc[58] * sc[60]; - qr[621] = 0.0; - - // reaction 622: c7h15-3 + nc7h16 => c7h15-2 + nc7h16 - qf[622] = sc[58] * sc[61]; - qr[622] = 0.0; - - // reaction 623: c7h15-2 + nc7h16 => c7h15-4 + nc7h16 - qf[623] = sc[58] * sc[60]; - qr[623] = 0.0; - - // reaction 624: c7h15-4 + nc7h16 => c7h15-2 + nc7h16 - qf[624] = sc[58] * sc[62]; - qr[624] = 0.0; - - // reaction 625: c7h15-3 + nc7h16 => c7h15-4 + nc7h16 - qf[625] = sc[58] * sc[61]; - qr[625] = 0.0; - - // reaction 626: c7h15-4 + nc7h16 => c7h15-3 + nc7h16 - qf[626] = sc[58] * sc[62]; - qr[626] = 0.0; - - // reaction 627: c7h15-2 => c3h6 + pc4h9 - qf[627] = sc[60]; - qr[627] = 0.0; - - // reaction 628: c3h6 + pc4h9 => c7h15-2 - qf[628] = sc[26] * sc[31]; - qr[628] = 0.0; - - // reaction 629: c7h15-2 => c7h14-2 + h - qf[629] = sc[60]; - qr[629] = 0.0; - - // reaction 630: c7h14-2 + h => c7h15-2 - qf[630] = sc[0] * sc[63]; - qr[630] = 0.0; - - // reaction 631: c7h15-3 => c4h8-1 + nc3h7 - qf[631] = sc[61]; - qr[631] = 0.0; - - // reaction 632: c4h8-1 + nc3h7 => c7h15-3 - qf[632] = sc[28] * sc[30]; - qr[632] = 0.0; - - // reaction 633: c7h15-3 => c7h14-2 + h - qf[633] = sc[61]; - qr[633] = 0.0; - - // reaction 634: c7h14-2 + h => c7h15-3 - qf[634] = sc[0] * sc[63]; - qr[634] = 0.0; - - // reaction 635: c7h15-3 => c7h14-3 + h - qf[635] = sc[61]; - qr[635] = 0.0; - - // reaction 636: c7h14-3 + h => c7h15-3 - qf[636] = sc[0] * sc[64]; - qr[636] = 0.0; - - // reaction 637: c7h15-4 => c2h5 + c5h10-1 - qf[637] = sc[62]; - qr[637] = 0.0; - - // reaction 638: c2h5 + c5h10-1 => c7h15-4 - qf[638] = sc[17] * sc[36]; - qr[638] = 0.0; - - // reaction 639: c7h15-4 => c7h14-3 + h - qf[639] = sc[62]; - qr[639] = 0.0; - - // reaction 640: c7h14-3 + h => c7h15-4 - qf[640] = sc[0] * sc[64]; - qr[640] = 0.0; - - // reaction 641: c7h15-2 + o2 => c7h14-2 + ho2 - qf[641] = sc[3] * sc[60]; - qr[641] = 0.0; - - // reaction 642: c7h14-2 + ho2 => c7h15-2 + o2 - qf[642] = sc[11] * sc[63]; - qr[642] = 0.0; - - // reaction 643: c7h15-3 + o2 => c7h14-2 + ho2 - qf[643] = sc[3] * sc[61]; - qr[643] = 0.0; - - // reaction 644: c7h14-2 + ho2 => c7h15-3 + o2 - qf[644] = sc[11] * sc[63]; - qr[644] = 0.0; - - // reaction 645: c7h15-3 + o2 => c7h14-3 + ho2 - qf[645] = sc[3] * sc[61]; - qr[645] = 0.0; - - // reaction 646: c7h14-3 + ho2 => c7h15-3 + o2 - qf[646] = sc[11] * sc[64]; - qr[646] = 0.0; - - // reaction 647: c7h15-4 + o2 => c7h14-3 + ho2 - qf[647] = sc[3] * sc[62]; - qr[647] = 0.0; - - // reaction 648: c7h14-3 + ho2 => c7h15-4 + o2 - qf[648] = sc[11] * sc[64]; - qr[648] = 0.0; - - // reaction 649: c7h15-1 => c7h15-3 - qf[649] = sc[59]; - qr[649] = 0.0; - - // reaction 650: c7h15-3 => c7h15-1 - qf[650] = sc[61]; - qr[650] = 0.0; - - // reaction 651: c7h15-1 => c7h15-4 - qf[651] = sc[59]; - qr[651] = 0.0; - - // reaction 652: c7h15-4 => c7h15-1 - qf[652] = sc[62]; - qr[652] = 0.0; - - // reaction 653: c7h15-2 => c7h15-3 - qf[653] = sc[60]; - qr[653] = 0.0; - - // reaction 654: c7h15-3 => c7h15-2 - qf[654] = sc[61]; - qr[654] = 0.0; - - // reaction 655: c7h15-1 => c7h15-2 - qf[655] = sc[59]; - qr[655] = 0.0; - - // reaction 656: c7h15-2 => c7h15-1 - qf[656] = sc[60]; - qr[656] = 0.0; - - // reaction 657: c7h14-2 + oh => c2h5cho + pc4h9 - qf[657] = sc[4] * sc[63]; - qr[657] = 0.0; - - // reaction 658: c7h14-3 + oh => c2h5cho + pc4h9 - qf[658] = sc[4] * sc[64]; - qr[658] = 0.0; - - // reaction 659: c7h14-2 + o => c5h10-1 + ch3cho - qf[659] = sc[2] * sc[63]; - qr[659] = 0.0; - - // reaction 660: c7h14-3 + o => c5h10-1 + ch3cho - qf[660] = sc[2] * sc[64]; - qr[660] = 0.0; - - // reaction 661: c7h14-2 => c4h7 + nc3h7 - qf[661] = sc[63]; - qr[661] = 0.0; - - // reaction 662: c4h7 + nc3h7 => c7h14-2 - qf[662] = sc[28] * sc[29]; - qr[662] = 0.0; - - // reaction 663: c7h14-3 => c4h7 + nc3h7 - qf[663] = sc[64]; - qr[663] = 0.0; - - // reaction 664: c4h7 + nc3h7 => c7h14-3 - qf[664] = sc[28] * sc[29]; - qr[664] = 0.0; - - // reaction 665: c7h15o2-1 => c7h15-1 + o2 - qf[665] = sc[65]; - qr[665] = 0.0; - - // reaction 666: c7h15-1 + o2 => c7h15o2-1 - qf[666] = sc[3] * sc[59]; - qr[666] = 0.0; - - // reaction 667: c7h15o2-2 => c7h15-2 + o2 - qf[667] = sc[66]; - qr[667] = 0.0; - - // reaction 668: c7h15-2 + o2 => c7h15o2-2 - qf[668] = sc[3] * sc[60]; - qr[668] = 0.0; - - // reaction 669: c7h15o2-3 => c7h15-3 + o2 - qf[669] = sc[67]; - qr[669] = 0.0; - - // reaction 670: c7h15-3 + o2 => c7h15o2-3 - qf[670] = sc[3] * sc[61]; - qr[670] = 0.0; - - // reaction 671: c7h15o2-4 => c7h15-4 + o2 - qf[671] = sc[68]; - qr[671] = 0.0; - - // reaction 672: c7h15-4 + o2 => c7h15o2-4 - qf[672] = sc[3] * sc[62]; - qr[672] = 0.0; - - // reaction 673: c7h15o2-1 => c7h14ooh1-3 - qf[673] = sc[65]; - qr[673] = 0.0; - - // reaction 674: c7h14ooh1-3 => c7h15o2-1 - qf[674] = sc[69]; - qr[674] = 0.0; - - // reaction 675: c7h15o2-2 => c7h14ooh2-3 - qf[675] = sc[66]; - qr[675] = 0.0; - - // reaction 676: c7h14ooh2-3 => c7h15o2-2 - qf[676] = sc[70]; - qr[676] = 0.0; - - // reaction 677: c7h15o2-2 => c7h14ooh2-4 - qf[677] = sc[66]; - qr[677] = 0.0; - - // reaction 678: c7h14ooh2-4 => c7h15o2-2 - qf[678] = sc[71]; - qr[678] = 0.0; - - // reaction 679: c7h15o2-3 => c7h14ooh3-2 - qf[679] = sc[67]; - qr[679] = 0.0; - - // reaction 680: c7h14ooh3-2 => c7h15o2-3 - qf[680] = sc[72]; - qr[680] = 0.0; - - // reaction 681: c7h15o2-3 => c7h14ooh3-4 - qf[681] = sc[67]; - qr[681] = 0.0; - - // reaction 682: c7h14ooh3-4 => c7h15o2-3 - qf[682] = sc[73]; - qr[682] = 0.0; - - // reaction 683: c7h15o2-3 => c7h14ooh3-5 - qf[683] = sc[67]; - qr[683] = 0.0; - - // reaction 684: c7h14ooh3-5 => c7h15o2-3 - qf[684] = sc[74]; - qr[684] = 0.0; - - // reaction 685: c7h15o2-4 => c7h14ooh4-2 - qf[685] = sc[68]; - qr[685] = 0.0; - - // reaction 686: c7h14ooh4-2 => c7h15o2-4 - qf[686] = sc[75]; - qr[686] = 0.0; - - // reaction 687: c7h15o2-4 => c7h14ooh4-3 - qf[687] = sc[68]; - qr[687] = 0.0; - - // reaction 688: c7h14ooh4-3 => c7h15o2-4 - qf[688] = sc[76]; - qr[688] = 0.0; - - // reaction 689: c7h14ooh2-3 => c7h14-2 + ho2 - qf[689] = sc[70]; - qr[689] = 0.0; - - // reaction 690: c7h14-2 + ho2 => c7h14ooh2-3 - qf[690] = sc[11] * sc[63]; - qr[690] = 0.0; - - // reaction 691: c7h14ooh3-2 => c7h14-2 + ho2 - qf[691] = sc[72]; - qr[691] = 0.0; - - // reaction 692: c7h14-2 + ho2 => c7h14ooh3-2 - qf[692] = sc[11] * sc[63]; - qr[692] = 0.0; - - // reaction 693: c7h14ooh3-4 => c7h14-3 + ho2 - qf[693] = sc[73]; - qr[693] = 0.0; - - // reaction 694: c7h14-3 + ho2 => c7h14ooh3-4 - qf[694] = sc[11] * sc[64]; - qr[694] = 0.0; - - // reaction 695: c7h14ooh4-3 => c7h14-3 + ho2 - qf[695] = sc[76]; - qr[695] = 0.0; - - // reaction 696: c7h14-3 + ho2 => c7h14ooh4-3 - qf[696] = sc[11] * sc[64]; - qr[696] = 0.0; - - // reaction 697: c7h14ooh1-3 => c7h14o1-3 + oh - qf[697] = sc[69]; - qr[697] = 0.0; - - // reaction 698: c7h14ooh2-4 => c7h14o2-4 + oh - qf[698] = sc[71]; - qr[698] = 0.0; - - // reaction 699: c7h14ooh4-2 => c7h14o2-4 + oh - qf[699] = sc[75]; - qr[699] = 0.0; - - // reaction 700: c7h14ooh2-4 => c5h10-1 + ch3cho + oh - qf[700] = sc[71]; - qr[700] = 0.0; - - // reaction 701: c7h14ooh3-5 => c2h5cho + c4h8-1 + oh - qf[701] = sc[74]; - qr[701] = 0.0; - - // reaction 702: c7h14ooh4-2 => c3h6 + nc3h7cho + oh - qf[702] = sc[75]; - qr[702] = 0.0; - - // reaction 703: c7h14ooh1-3o2 => c7h14ooh1-3 + o2 - qf[703] = sc[77]; - qr[703] = 0.0; - - // reaction 704: c7h14ooh1-3 + o2 => c7h14ooh1-3o2 - qf[704] = sc[3] * sc[69]; - qr[704] = 0.0; - - // reaction 705: c7h14ooh2-4o2 => c7h14ooh2-4 + o2 - qf[705] = sc[78]; - qr[705] = 0.0; - - // reaction 706: c7h14ooh2-4 + o2 => c7h14ooh2-4o2 - qf[706] = sc[3] * sc[71]; - qr[706] = 0.0; - - // reaction 707: c7h14ooh3-5o2 => c7h14ooh3-5 + o2 - qf[707] = sc[79]; - qr[707] = 0.0; - - // reaction 708: c7h14ooh3-5 + o2 => c7h14ooh3-5o2 - qf[708] = sc[3] * sc[74]; - qr[708] = 0.0; - - // reaction 709: c7h14ooh4-2o2 => c7h14ooh4-2 + o2 - qf[709] = sc[80]; - qr[709] = 0.0; - - // reaction 710: c7h14ooh4-2 + o2 => c7h14ooh4-2o2 - qf[710] = sc[3] * sc[75]; - qr[710] = 0.0; - - // reaction 711: c7h14ooh1-3o2 => nc7ket13 + oh - qf[711] = sc[77]; - qr[711] = 0.0; - - // reaction 712: nc7ket13 + oh => c7h14ooh1-3o2 - qf[712] = sc[4] * sc[83]; - qr[712] = 0.0; - - // reaction 713: c7h14ooh2-4o2 => nc7ket24 + oh - qf[713] = sc[78]; - qr[713] = 0.0; - - // reaction 714: nc7ket24 + oh => c7h14ooh2-4o2 - qf[714] = sc[4] * sc[84]; - qr[714] = 0.0; - - // reaction 715: c7h14ooh3-5o2 => nc7ket35 + oh - qf[715] = sc[79]; - qr[715] = 0.0; - - // reaction 716: nc7ket35 + oh => c7h14ooh3-5o2 - qf[716] = sc[4] * sc[85]; - qr[716] = 0.0; - - // reaction 717: c7h14ooh4-2o2 => nc7ket42 + oh - qf[717] = sc[80]; - qr[717] = 0.0; - - // reaction 718: nc7ket42 + oh => c7h14ooh4-2o2 - qf[718] = sc[4] * sc[86]; - qr[718] = 0.0; - - // reaction 719: nc7ket13 => ch2cho + nc4h9cho + oh - qf[719] = sc[83]; - qr[719] = 0.0; - - // reaction 720: nc7ket24 => ch3coch2 + nc3h7cho + oh - qf[720] = sc[84]; - qr[720] = 0.0; - - // reaction 721: nc7ket35 => c2h5cho + c2h5coch2 + oh - qf[721] = sc[85]; - qr[721] = 0.0; - - // reaction 722: nc7ket42 => ch3cho + nc3h7coch2 + oh - qf[722] = sc[86]; - qr[722] = 0.0; - - // reaction 723: c7h14o2-4 + oh => c5h10-1 + ch3co + h2o - qf[723] = sc[4] * sc[82]; - qr[723] = 0.0; - - // reaction 724: c7h14o1-3 + oh => c2h4 + h2o + nc4h9co - qf[724] = sc[4] * sc[81]; - qr[724] = 0.0; - - // reaction 725: c7h14o2-4 + oh => c3h6 + h2o + nc3h7co - qf[725] = sc[4] * sc[82]; - qr[725] = 0.0; - - // reaction 726: c7h14o2-4 + ho2 => c5h10-1 + ch3co + h2o2 - qf[726] = sc[11] * sc[82]; - qr[726] = 0.0; - - // reaction 727: c7h14o1-3 + ho2 => c2h4 + h2o2 + nc4h9co - qf[727] = sc[11] * sc[81]; - qr[727] = 0.0; - - // reaction 728: c7h14o2-4 + ho2 => c3h6 + h2o2 + nc3h7co - qf[728] = sc[11] * sc[82]; - qr[728] = 0.0; - - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 88; ++i) { - mixture += sc[i]; - } - - // compute the Gibbs free energy - amrex::Real g_RT[88]; - gibbs(g_RT, T); - - // reference concentration: P_atm / (RT) in inverse mol/m^3 - amrex::Real refC = 101325 / 8.31446 * invT; - amrex::Real refCinv = 1 / refC; - - // Evaluate the kfs - amrex::Real k_f, Corr; - amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; - - // reaction 0: ch3 + h (+M) <=> ch4 (+M) - k_f = 2138000000 * exp((-0.4) * logT); - Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; - redP = Corr / k_f * 3.31e+18 * exp(-4 * logT - (1060.78073151635) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = - log10((1) * exp(-T * 1e+15) + 0 * exp(-T * 1e+15) + exp(-40 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[0] *= Corr * k_f; - qr[0] *= Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[10])) * (refC); - // reaction 1: ch4 + h => ch3 + h2 - k_f = 0.01727 * exp((3) * logT - (4138.45385957801) * invT); - qf[33] *= k_f; - qr[33] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[9] + g_RT[10])); - // reaction 2: ch3 + h2 => ch4 + h - k_f = 0.000661 * exp((3) * logT - (3896.90985999175) * invT); - qf[34] *= k_f; - qr[34] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[9] - g_RT[10])); - // reaction 3: ch4 + oh => ch3 + h2o - k_f = 0.193 * exp((2.4) * logT - (1059.77429818474) * invT); - qf[35] *= k_f; - qr[35] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[9] + g_RT[10])); - // reaction 4: ch3 + h2o => ch4 + oh - k_f = 0.03199 * exp((2.4) * logT - (8443.9756522032) * invT); - qf[36] *= k_f; - qr[36] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[9] - g_RT[10])); - // reaction 5: ch4 + o => ch3 + oh - k_f = 3150000 * exp((0.5) * logT - (5178.09949113057) * invT); - qf[37] *= k_f; - qr[37] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[9] + g_RT[10])); - // reaction 6: ch3 + oh => ch4 + o - k_f = 52960 * exp((0.5) * logT - (3882.31657668341) * invT); - qf[38] *= k_f; - qr[38] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[9] - g_RT[10])); - // reaction 7: c2h6 + ch3 => c2h5 + ch4 - k_f = 1.51e-13 * exp((6) * logT - (3042.95117812114) * invT); - qf[39] *= k_f; - qr[39] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[15] - g_RT[17])); - // reaction 8: c2h5 + ch4 => c2h6 + ch3 - k_f = 9.649e-16 * exp((6.56) * logT - (5142.87432452423) * invT); - qf[40] *= k_f; - qr[40] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[15] + g_RT[17])); - // reaction 9: hco + oh => co + h2o - k_f = 102000000; - qf[41] *= k_f; - qr[41] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); - // reaction 10: co + h2o => hco + oh - k_f = 2896000000 * exp(-(52938.3932426565) * invT); - qf[42] *= k_f; - qr[42] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[6] - g_RT[7])); - // reaction 11: co + oh => co2 + h - k_f = 0.14 * exp((1.95) * logT - (-677.832848838957) * invT); - qf[43] *= k_f; - qr[43] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[6] - g_RT[8])); - // reaction 12: co2 + h => co + oh - k_f = 15.68 * exp((1.95) * logT - (10562.5178152411) * invT); - qf[44] *= k_f; - qr[44] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[6] + g_RT[8])); - // reaction 13: h + o2 => o + oh - k_f = 197000000 * exp(-(8323.20365241006) * invT); - qf[45] *= k_f; - qr[45] *= k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[3] - g_RT[4])); - // reaction 14: o + oh => h + o2 - k_f = 15550000 * exp(-(213.867082967006) * invT); - qf[46] *= k_f; - qr[46] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[3] + g_RT[4])); - // reaction 15: h2 + o => h + oh - k_f = 0.0508 * exp((2.67) * logT - (3166.2392612433) * invT); - qf[47] *= k_f; - qr[47] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[2] - g_RT[4])); - // reaction 16: h + oh => h2 + o - k_f = 0.02231 * exp((2.67) * logT - (2112.00034638241) * invT); - qf[48] *= k_f; - qr[48] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[2] + g_RT[4])); - // reaction 17: h2o + o => 2 oh - k_f = 2.97 * exp((2.02) * logT - (6743.10332178324) * invT); - qf[49] *= k_f; - qr[49] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[4] + g_RT[5])); - // reaction 18: 2 oh => h2o + o - k_f = 0.3013 * exp((2.02) * logT - (-1937.38416334817) * invT); - qf[50] *= k_f; - qr[50] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[4] - g_RT[5])); - // reaction 19: h2 + oh => h + h2o - k_f = 216 * exp((1.51) * logT - (1726.03316371019) * invT); - qf[51] *= k_f; - qr[51] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[4] - g_RT[5])); - // reaction 20: h + h2o => h2 + oh - k_f = 935.2 * exp((1.51) * logT - (9349.76565065169) * invT); - qf[52] *= k_f; - qr[52] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[4] + g_RT[5])); - // reaction 21: hco + M => co + h + M - k_f = 186000000000 * exp((-1) * logT - (8554.68331868023) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - qf[11] *= Corr * k_f; - qr[11] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[6] + g_RT[7])) * (refCinv); - // reaction 22: co + h + M => hco + M - k_f = 64.67 * exp(-(-222.421766285686) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - qf[12] *= Corr * k_f; - qr[12] *= Corr * k_f * exp(-(g_RT[0] + g_RT[6] - g_RT[7])) * (refC); - // reaction 23: h2o2 + oh => h2o + ho2 - k_f = 1000000; - qf[53] *= k_f; - qr[53] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[12])); - // reaction 24: h2o + ho2 => h2o2 + oh - k_f = 168500 * exp((0.33) * logT - (15831.1963062165) * invT); - qf[54] *= k_f; - qr[54] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[11] - g_RT[12])); - // reaction 25: c2h4 + o => ch3 + hco - k_f = 10.2 * exp((1.88) * logT - (90.0757831790448) * invT); - qf[55] *= k_f; - qr[55] *= k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[9] + g_RT[16])); - // reaction 26: ch3 + hco => c2h4 + o - k_f = 285.1 * exp((1.05) * logT - (15987.1934726159) * invT); - qf[56] *= k_f; - qr[56] *= k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[9] - g_RT[16])); - // reaction 27: c2h4 + h (+M) <=> c2h5 (+M) - k_f = 1081000 * exp((0.45) * logT - (916.860765096199) * invT); - Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; - redP = Corr / k_f * 1.112e+22 * exp(-5 * logT - (2238.30772949939) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 0.0105263157894737) + exp(-200 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[1] *= Corr * k_f; - qr[1] *= Corr * k_f * exp(-(g_RT[0] + g_RT[16] - g_RT[17])) * (refC); - // reaction 28: c2h6 + h => c2h5 + h2 - k_f = 0.000554 * exp((3.5) * logT - (2600.12051221299) * invT); - qf[57] *= k_f; - qr[57] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[15] - g_RT[17])); - // reaction 29: c2h5 + h2 => c2h6 + h - k_f = 1.355e-07 * exp((4.06) * logT - (4456.9900090324) * invT); - qf[58] *= k_f; - qr[58] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[15] + g_RT[17])); - // reaction 30: c2h5 + o2 => c2h4 + ho2 - k_f = 1.22e+24 * exp((-5.76) * logT - (5082.48832462767) * invT); - qf[59] *= k_f; - qr[59] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[16] + g_RT[17])); - // reaction 31: c2h4 + ho2 => c2h5 + o2 - k_f = 1.259e+24 * exp((-5.63) * logT - (11221.7316474452) * invT); - qf[60] *= k_f; - qr[60] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[16] - g_RT[17])); - // reaction 32: c2h6 + oh => c2h5 + h2o - k_f = 58 * exp((1.73) * logT - (583.731332333475) * invT); - qf[61] *= k_f; - qr[61] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[15] - g_RT[17])); - // reaction 33: c2h5 + h2o => c2h6 + oh - k_f = 0.06142 * exp((2.29) * logT - (10064.3333160944) * invT); - qf[62] *= k_f; - qr[62] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[15] + g_RT[17])); - // reaction 34: c2h6 + o => c2h5 + oh - k_f = 13 * exp((2.13) * logT - (2611.6944955265) * invT); - qf[63] *= k_f; - qr[63] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[15] - g_RT[17])); - // reaction 35: c2h5 + oh => c2h6 + o - k_f = 0.001397 * exp((2.69) * logT - (3414.32507748502) * invT); - qf[64] *= k_f; - qr[64] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[15] + g_RT[17])); - // reaction 36: ch3 + ho2 => ch3o + oh - k_f = 11000000; - qf[65] *= k_f; - qr[65] *= k_f * exp(-(-g_RT[4] + g_RT[9] + g_RT[11] - g_RT[14])); - // reaction 37: ch3o + oh => ch3 + ho2 - k_f = 478000000 * exp((-0.35) * logT - (12353.9691455059) * invT); - qf[66] *= k_f; - qr[66] *= k_f * exp(-(g_RT[4] - g_RT[9] - g_RT[11] + g_RT[14])); - // reaction 38: co + ho2 => co2 + oh - k_f = 30100000 * exp(-(11573.9833135086) * invT); - qf[67] *= k_f; - qr[67] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[8] + g_RT[11])); - // reaction 39: co2 + oh => co + ho2 - k_f = 6435000000 * exp((-0.33) * logT - (42577.1620937373) * invT); - qf[68] *= k_f; - qr[68] *= k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[8] - g_RT[11])); - // reaction 40: 2 ch3 (+M) <=> c2h6 (+M) - k_f = 92140000000 * exp((-1.17) * logT - (319.945156118641) * invT); - Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; - redP = - Corr / k_f * 1.135e+24 * exp(-5.246 * logT - (857.984415197047) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.595) * exp(-T * 0.000892857142857143) + - 0.405 * exp(-T * 0.014367816091954) + exp(-1e+15 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[2] *= Corr * k_f; - qr[2] *= Corr * k_f * exp(-(2.000000 * g_RT[9] - g_RT[15])) * (refC); - // reaction 41: h2o + M => h + oh + M - k_f = 1.837e+21 * exp((-3) * logT - (61694.3632276586) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - qf[13] *= Corr * k_f; - qr[13] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[4] + g_RT[5])) * (refCinv); - // reaction 42: h + oh + M => h2o + M - k_f = 22500000000 * exp((-2) * logT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - qf[14] *= Corr * k_f; - qr[14] *= Corr * k_f * exp(-(g_RT[0] + g_RT[4] - g_RT[5])) * (refC); - // reaction 43: h + o2 (+M) <=> ho2 (+M) - k_f = 1475000 * exp((0.6) * logT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - redP = Corr / k_f * 35000 * exp(-0.41 * logT - (-561.589799038067) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.5) * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + exp(-1e+100 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[3] *= Corr * k_f; - qr[3] *= Corr * k_f * exp(-(g_RT[0] + g_RT[3] - g_RT[11])) * (refC); - // reaction 44: co + o (+M) <=> co2 (+M) - k_f = 18000 * exp(-(1199.66853127845) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - redP = - Corr / k_f * 1350000000000 * exp(-2.788 * logT - (2108.98104638758) * invT); - Corr = redP / (1. + redP); - qf[7] *= Corr * k_f; - qr[7] *= Corr * k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[8])) * (refC); - // reaction 45: co + o2 => co2 + o - k_f = 16200000 * exp(-(24003.4349588851) * invT); - qf[69] *= k_f; - qr[69] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[6] - g_RT[8])); - // reaction 46: co2 + o => co + o2 - k_f = 143300000 * exp(-(27133.4426201905) * invT); - qf[70] *= k_f; - qr[70] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[6] + g_RT[8])); - // reaction 47: h + hco => co + h2 - k_f = 73400000; - qf[71] *= k_f; - qr[71] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[6] + g_RT[7])); - // reaction 48: co + h2 => h + hco - k_f = 481300000 * exp(-(45289.4999224248) * invT); - qf[72] *= k_f; - qr[72] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[6] - g_RT[7])); - // reaction 49: hco + o => co + oh - k_f = 30200000; - qf[73] *= k_f; - qr[73] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[6] + g_RT[7])); - // reaction 50: co + oh => hco + o - k_f = 86970000 * exp(-(44232.7449242349) * invT); - qf[74] *= k_f; - qr[74] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[6] - g_RT[7])); - // reaction 51: ch2o + M => h + hco + M - k_f = 6.283e+23 * exp((-3.57) * logT - (46899.7932529999) * invT); - Corr = mixture; - qf[15] *= Corr * k_f; - qr[15] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[7] + g_RT[13])) * (refCinv); - // reaction 52: h + hco + M => ch2o + M - k_f = 2660000000000 * exp((-2.57) * logT - (214.873516298615) * invT); - Corr = mixture; - qf[16] *= Corr * k_f; - qr[16] *= Corr * k_f * exp(-(g_RT[0] + g_RT[7] - g_RT[13])) * (refC); - // reaction 53: ch2o + oh => h2o + hco - k_f = 3430 * exp((1.18) * logT - (-224.93784961471) * invT); - qf[75] *= k_f; - qr[75] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[13])); - // reaction 54: h2o + hco => ch2o + oh - k_f = 1186 * exp((1.18) * logT - (14784.5056413427) * invT); - qf[76] *= k_f; - qr[76] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[7] - g_RT[13])); - // reaction 55: ch2o + h => h2 + hco - k_f = 933.4 * exp((1.5) * logT - (1497.57279743485) * invT); - qf[77] *= k_f; - qr[77] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[7] + g_RT[13])); - // reaction 56: h2 + hco => ch2o + h - k_f = 74.53 * exp((1.5) * logT - (8881.7741514533) * invT); - qf[78] *= k_f; - qr[78] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[7] - g_RT[13])); - // reaction 57: ch2o + o => hco + oh - k_f = 416000 * exp((0.57) * logT - (1389.88443095264) * invT); - qf[79] *= k_f; - qr[79] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[13])); - // reaction 58: hco + oh => ch2o + o - k_f = 14590 * exp((0.57) * logT - (7719.3436534444) * invT); - qf[80] *= k_f; - qr[80] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[7] - g_RT[13])); - // reaction 59: ch3 + oh => ch2o + h2 - k_f = 22500000 * exp(-(2163.83166296029) * invT); - qf[81] *= k_f; - qr[81] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[9] - g_RT[13])); - // reaction 60: ch2o + h2 => ch3 + oh - k_f = 675600000 * exp(-(38254.5309344748) * invT); - qf[82] *= k_f; - qr[82] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[9] + g_RT[13])); - // reaction 61: ch3 + o => ch2o + h - k_f = 80000000; - qf[83] *= k_f; - qr[83] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[9] - g_RT[13])); - // reaction 62: ch2o + h => ch3 + o - k_f = 1055000000 * exp(-(35038.9764399826) * invT); - qf[84] *= k_f; - qr[84] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[9] + g_RT[13])); - // reaction 63: ch3 + o2 => ch3o + o - k_f = 1995000000000 * exp((-1.57) * logT - (14698.9588081559) * invT); - qf[85] *= k_f; - qr[85] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[14])); - // reaction 64: ch3o + o => ch3 + o2 - k_f = 3585000000000 * exp((-1.59) * logT - (-820.746381927498) * invT); - qf[86] *= k_f; - qr[86] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] + g_RT[14])); - // reaction 65: ch2o + ch3 => ch4 + hco - k_f = 3.636e-12 * exp((5.42) * logT - (502.21023247311) * invT); - qf[87] *= k_f; - qr[87] *= k_f * exp(-(-g_RT[7] + g_RT[9] - g_RT[10] + g_RT[13])); - // reaction 66: ch4 + hco => ch2o + ch3 - k_f = 7.584e-12 * exp((5.42) * logT - (8126.94915274622) * invT); - qf[88] *= k_f; - qr[88] *= k_f * exp(-(g_RT[7] - g_RT[9] + g_RT[10] - g_RT[13])); - // reaction 67: ch3 + hco => ch4 + co - k_f = 121000000; - qf[89] *= k_f; - qr[89] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[9] - g_RT[10])); - // reaction 68: ch4 + co => ch3 + hco - k_f = 20730000000 * exp(-(45531.043922011) * invT); - qf[90] *= k_f; - qr[90] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[9] + g_RT[10])); - // reaction 69: ch3o (+M) <=> ch2o + h (+M) - k_f = 54500000000000 * exp(-(6793.42498836372) * invT); - Corr = mixture; - redP = Corr / k_f * 2.344e+19 * exp(-2.7 * logT - (15398.4299736244) * invT); - Corr = redP / (1. + redP); - qf[8] *= Corr * k_f; - qr[8] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[13] + g_RT[14])) * (refCinv); - // reaction 70: c2h4 (+M) <=> c2h2 + h2 (+M) - k_f = 18000000000000 * exp(-(38244.4666011587) * invT); - Corr = mixture; - redP = Corr / k_f * 1500000000 * exp(-(27899.8416022111) * invT); - Corr = redP / (1. + redP); - qf[9] *= Corr * k_f; - qr[9] *= Corr * k_f * exp(-(-g_RT[1] + g_RT[16] - g_RT[18])) * (refCinv); - // reaction 71: ho2 + o => o2 + oh - k_f = 32500000; - qf[91] *= k_f; - qr[91] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[11])); - // reaction 72: o2 + oh => ho2 + o - k_f = 785700000 * exp((-0.33) * logT - (27873.1711189234) * invT); - qf[92] *= k_f; - qr[92] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[4] - g_RT[11])); - // reaction 73: hco + ho2 => ch2o + o2 - k_f = 29740 * exp((0.33) * logT - (-1942.91954667202) * invT); - qf[93] *= k_f; - qr[93] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[11] - g_RT[13])); - // reaction 74: ch2o + o2 => hco + ho2 - k_f = 20500000 * exp(-(19600.2891330938) * invT); - qf[94] *= k_f; - qr[94] *= k_f * exp(-(g_RT[3] - g_RT[7] - g_RT[11] + g_RT[13])); - // reaction 75: ch3o + o2 => ch2o + ho2 - k_f = 55000 * exp(-(1219.79719791064) * invT); - qf[95] *= k_f; - qr[95] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[13] + g_RT[14])); - // reaction 76: ch2o + ho2 => ch3o + o2 - k_f = 1318 * exp((0.35) * logT - (15795.9711396102) * invT); - qf[96] *= k_f; - qr[96] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[13] - g_RT[14])); - // reaction 77: ch3 + ho2 => ch4 + o2 - k_f = 3600000; - qf[97] *= k_f; - qr[97] *= k_f * exp(-(-g_RT[3] + g_RT[9] - g_RT[10] + g_RT[11])); - // reaction 78: ch4 + o2 => ch3 + ho2 - k_f = 5177000000 * exp((-0.33) * logT - (29166.4379500416) * invT); - qf[98] *= k_f; - qr[98] *= k_f * exp(-(g_RT[3] - g_RT[9] + g_RT[10] - g_RT[11])); - // reaction 79: hco + o2 => co + ho2 - k_f = 7580000 * exp(-(206.318832979935) * invT); - qf[99] *= k_f; - qr[99] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[7] - g_RT[11])); - // reaction 80: co + ho2 => hco + o2 - k_f = 902900 * exp((0.33) * logT - (16570.9248049494) * invT); - qf[100] *= k_f; - qr[100] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[7] + g_RT[11])); - // reaction 81: h + ho2 => 2 oh - k_f = 70800000 * exp(-(150.964999741416) * invT); - qf[101] *= k_f; - qr[101] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[4] + g_RT[11])); - // reaction 82: 2 oh => h + ho2 - k_f = 135200000 * exp((-0.33) * logT - (19912.2834658928) * invT); - qf[102] *= k_f; - qr[102] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[4] - g_RT[11])); - // reaction 83: h + ho2 => h2 + o2 - k_f = 16600000 * exp(-(412.63766595987) * invT); - qf[103] *= k_f; - qr[103] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[3] + g_RT[11])); - // reaction 84: h2 + o2 => h + ho2 - k_f = 913800000 * exp((-0.33) * logT - (29337.5316164152) * invT); - qf[104] *= k_f; - qr[104] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[3] - g_RT[11])); - // reaction 85: ho2 + oh => h2o + o2 - k_f = 28900000 * exp(-(-251.60833290236) * invT); - qf[105] *= k_f; - qr[105] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[11])); - // reaction 86: h2o + o2 => ho2 + oh - k_f = 6888000000 * exp((-0.33) * logT - (36302.0502711525) * invT); - qf[106] *= k_f; - qr[106] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[5] - g_RT[11])); - // reaction 87: h2o2 + o2 => 2 ho2 - k_f = 594200000000 * exp((-0.66) * logT - (26745.9657875209) * invT); - qf[107] *= k_f; - qr[107] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[11] + g_RT[12])); - // reaction 88: 2 ho2 => h2o2 + o2 - k_f = 420000000 * exp(-(6028.53565634054) * invT); - qf[108] *= k_f; - qr[108] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[11] - g_RT[12])); - // reaction 89: 2 oh (+M) <=> h2o2 (+M) - k_f = 123600000 * exp((-0.37) * logT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - redP = Corr / k_f * 3.041e+18 * exp(-4.63 * logT - (1031.09094823387) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.53) * exp(-T * 0.01) + 0.47 * exp(-T * 0.0005) + exp(-1e+15 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[4] *= Corr * k_f; - qr[4] *= Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[12])) * (refC); - // reaction 90: h + h2o2 => h2o + oh - k_f = 24100000 * exp(-(1997.77016324474) * invT); - qf[109] *= k_f; - qr[109] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[5] + g_RT[12])); - // reaction 91: h2o + oh => h + h2o2 - k_f = 7750000 * exp(-(37590.2849356126) * invT); - qf[110] *= k_f; - qr[110] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[5] - g_RT[12])); - // reaction 92: ch4 + ho2 => ch3 + h2o2 - k_f = 342000 * exp(-(9707.04948337304) * invT); - qf[111] *= k_f; - qr[111] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[11] - g_RT[12])); - // reaction 93: ch3 + h2o2 => ch4 + ho2 - k_f = 336500 * exp((-0.33) * logT - (1259.04809784341) * invT); - qf[112] *= k_f; - qr[112] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[11] + g_RT[12])); - // reaction 94: ch2o + ho2 => h2o2 + hco - k_f = 5.82e-09 * exp((4.53) * logT - (3299.59167768155) * invT); - qf[113] *= k_f; - qr[113] *= k_f * exp(-(-g_RT[7] + g_RT[11] - g_RT[12] + g_RT[13])); - // reaction 95: h2o2 + hco => ch2o + ho2 - k_f = 1.194e-08 * exp((4.2) * logT - (2476.32921242503) * invT); - qf[114] *= k_f; - qr[114] *= k_f * exp(-(g_RT[7] - g_RT[11] + g_RT[12] - g_RT[13])); - // reaction 96: oh + M => h + o + M - k_f = 3.909e+16 * exp((-2) * logT - (52988.714909237) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - qf[17] *= Corr * k_f; - qr[17] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[2] + g_RT[4])) * (refCinv); - // reaction 97: h + o + M => oh + M - k_f = 4720000 * exp((-1) * logT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - qf[18] *= Corr * k_f; - qr[18] *= Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[4])) * (refC); - // reaction 98: o2 + M => 2 o + M - k_f = 647300000000000 * exp((-1.5) * logT - (61140.8248952734) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - qf[19] *= Corr * k_f; - qr[19] *= Corr * k_f * exp(-(-2.000000 * g_RT[2] + g_RT[3])) * (refCinv); - // reaction 99: 2 o + M => o2 + M - k_f = 6170 * exp((-0.5) * logT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - qf[20] *= Corr * k_f; - qr[20] *= Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC); - // reaction 100: h2 + M => 2 h + M - k_f = 45700000000000 * exp((-1.4) * logT - (52535.8199100127) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - qf[21] *= Corr * k_f; - qr[21] *= Corr * k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1])) * (refCinv); - // reaction 101: 2 h + M => h2 + M - k_f = 2423 * exp((-0.4) * logT - (-1529.77866404635) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - qf[22] *= Corr * k_f; - qr[22] *= Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[1])) * (refC); - // reaction 102: c2h3 + h (+M) <=> c2h4 (+M) - k_f = 6100000 * exp((0.27) * logT - (140.900666425322) * invT); - Corr = mixture; - redP = Corr / k_f * 9.8e+17 * exp(-3.86 * logT - (1670.67933047167) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.218) * exp(-T * 0.00480769230769231) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[5] *= Corr * k_f; - qr[5] *= Corr * k_f * exp(-(g_RT[0] - g_RT[16] + g_RT[19])) * (refC); - // reaction 103: c2h3 + c2h5 => 2 c2h4 - k_f = 576500000 * exp((-0.63) * logT - (1253.00949785375) * invT); - qf[115] *= k_f; - qr[115] *= k_f * exp(-(-2.000000 * g_RT[16] + g_RT[17] + g_RT[19])); - // reaction 104: 2 c2h4 => c2h3 + c2h5 - k_f = 482000000 * exp(-(35995.0881050116) * invT); - qf[116] *= k_f; - qr[116] *= k_f * exp(-(2.000000 * g_RT[16] - g_RT[17] - g_RT[19])); - // reaction 105: c2h2 + h (+M) <=> c2h3 (+M) - k_f = 311000 * exp((0.58) * logT - (1302.82794776842) * invT); - Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; - redP = - Corr / k_f * 2.254e+28 * exp(-7.269 * logT - (3309.65601099764) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10(+exp(-T * 0.00148148148148148) + exp(-1e+15 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[6] *= Corr * k_f; - qr[6] *= Corr * k_f * exp(-(g_RT[0] + g_RT[18] - g_RT[19])) * (refC); - // reaction 106: c2h4 + h => c2h3 + h2 - k_f = 8.42e-09 * exp((4.62) * logT - (1299.80864777359) * invT); - qf[117] *= k_f; - qr[117] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[16] - g_RT[19])); - // reaction 107: c2h3 + h2 => c2h4 + h - k_f = 5.723e-07 * exp((3.79) * logT - (1626.89948054666) * invT); - qf[118] *= k_f; - qr[118] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[16] + g_RT[19])); - // reaction 108: c2h4 + oh => c2h3 + h2o - k_f = 20500000 * exp(-(2994.13916153808) * invT); - qf[119] *= k_f; - qr[119] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[16] - g_RT[19])); - // reaction 109: c2h3 + h2o => c2h4 + oh - k_f = 6033000000 * exp((-0.83) * logT - (10949.9946479107) * invT); - qf[120] *= k_f; - qr[120] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[16] + g_RT[19])); - // reaction 110: c2h2 + o2 => hcco + oh - k_f = 200 * exp((1.5) * logT - (15146.8216407221) * invT); - qf[121] *= k_f; - qr[121] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[18] - g_RT[21])); - // reaction 111: hcco + oh => c2h2 + o2 - k_f = 0.2232 * exp((1.5) * logT - (12781.7033114399) * invT); - qf[122] *= k_f; - qr[122] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[18] + g_RT[21])); - // reaction 112: c2h3 + o2 => c2h2 + ho2 - k_f = 2.12e-12 * exp((6) * logT - (4772.50685849196) * invT); - qf[123] *= k_f; - qr[123] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[18] + g_RT[19])); - // reaction 113: c2h2 + ho2 => c2h3 + o2 - k_f = 1.114e-13 * exp((6.33) * logT - (8841.51681818893) * invT); - qf[124] *= k_f; - qr[124] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[18] - g_RT[19])); - // reaction 114: h2o2 + o => ho2 + oh - k_f = 9.55 * exp((2) * logT - (1997.77016324474) * invT); - qf[125] *= k_f; - qr[125] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[11] + g_RT[12])); - // reaction 115: ho2 + oh => h2o2 + o - k_f = 0.1632 * exp((2.33) * logT - (9148.4789843298) * invT); - qf[126] *= k_f; - qr[126] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[11] - g_RT[12])); - // reaction 116: c2h2 + o => h + hcco - k_f = 14.3 * exp((2) * logT - (956.111665028967) * invT); - qf[127] *= k_f; - qr[127] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[18] - g_RT[21])); - // reaction 117: h + hcco => c2h2 + o - k_f = 0.2021 * exp((2) * logT - (6697.81382186082) * invT); - qf[128] *= k_f; - qr[128] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[18] + g_RT[21])); - // reaction 118: c2h2 + oh => ch2co + h - k_f = 2.19e-10 * exp((4.5) * logT - (-503.21666580472) * invT); - qf[129] *= k_f; - qr[129] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[18] - g_RT[20])); - // reaction 119: ch2co + h => c2h2 + oh - k_f = 2.161e-09 * exp((4.5) * logT - (9893.23964972079) * invT); - qf[130] *= k_f; - qr[130] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[18] + g_RT[20])); - // reaction 120: ch2co + h => ch3 + co - k_f = 11000000 * exp(-(1710.93666373605) * invT); - qf[131] *= k_f; - qr[131] *= k_f * exp(-(g_RT[0] - g_RT[6] - g_RT[9] + g_RT[20])); - // reaction 121: ch3 + co => ch2co + h - k_f = 2400000 * exp(-(20229.3099653497) * invT); - qf[132] *= k_f; - qr[132] *= k_f * exp(-(-g_RT[0] + g_RT[6] + g_RT[9] - g_RT[20])); - // reaction 122: ch2co + o => hcco + oh - k_f = 10000000 * exp(-(4025.73332643776) * invT); - qf[133] *= k_f; - qr[133] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[20] - g_RT[21])); - // reaction 123: hcco + oh => ch2co + o - k_f = 14320 * exp(-(-631.536915584923) * invT); - qf[134] *= k_f; - qr[134] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[20] + g_RT[21])); - // reaction 124: ch2co + oh => h2o + hcco - k_f = 10000000 * exp(-(1006.43333160944) * invT); - qf[135] *= k_f; - qr[135] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[20] - g_RT[21])); - // reaction 125: h2o + hcco => ch2co + oh - k_f = 141200 * exp(-(5029.65057471817) * invT); - qf[136] *= k_f; - qr[136] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[20] + g_RT[21])); - // reaction 126: ch2co + h => h2 + hcco - k_f = 200000000 * exp(-(4025.73332643776) * invT); - qf[137] *= k_f; - qr[137] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[20] - g_RT[21])); - // reaction 127: h2 + hcco => ch2co + h - k_f = 652200 * exp(-(422.701999275965) * invT); - qf[138] *= k_f; - qr[138] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[20] + g_RT[21])); - // reaction 128: hcco + oh => 2 hco - k_f = 10000000; - qf[139] *= k_f; - qr[139] *= k_f * exp(-(g_RT[4] - 2.000000 * g_RT[7] + g_RT[21])); - // reaction 129: 2 hco => hcco + oh - k_f = 241100000 * exp(-(20309.8246318785) * invT); - qf[140] *= k_f; - qr[140] *= k_f * exp(-(-g_RT[4] + 2.000000 * g_RT[7] - g_RT[21])); - // reaction 130: h + hcco => ch2(s) + co - k_f = 110000000; - qf[141] *= k_f; - qr[141] *= k_f * exp(-(g_RT[0] - g_RT[6] + g_RT[21] - g_RT[50])); - // reaction 131: ch2(s) + co => h + hcco - k_f = 2046000 * exp((0.89) * logT - (14004.5198093453) * invT); - qf[142] *= k_f; - qr[142] *= k_f * exp(-(-g_RT[0] + g_RT[6] - g_RT[21] + g_RT[50])); - // reaction 132: hcco + o => 2 co + h - k_f = 80000000; - qf[143] *= k_f; - qr[143] *= k_f * exp(-(-g_RT[0] + g_RT[2] - 2.000000 * g_RT[6] + g_RT[21])) * - (refCinv); - // reaction 133: c2h6 + o2 => c2h5 + ho2 - k_f = 60300000 * exp(-(26101.8484552908) * invT); - qf[144] *= k_f; - qr[144] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[15] - g_RT[17])); - // reaction 134: c2h5 + ho2 => c2h6 + o2 - k_f = 267.9 * exp((0.89) * logT - (-967.182431676671) * invT); - qf[145] *= k_f; - qr[145] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[15] + g_RT[17])); - // reaction 135: c2h6 + ho2 => c2h5 + h2o2 - k_f = 13200000 * exp(-(10300.8451490226) * invT); - qf[146] *= k_f; - qr[146] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[15] - g_RT[17])); - // reaction 136: c2h5 + h2o2 => c2h6 + ho2 - k_f = 82980 * exp((0.24) * logT - (3951.25725989866) * invT); - qf[147] *= k_f; - qr[147] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[15] + g_RT[17])); - // reaction 137: c2h3 + ch3 => c2h2 + ch4 - k_f = 392000; - qf[148] *= k_f; - qr[148] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[18] + g_RT[19])); - // reaction 138: c2h2 + ch4 => c2h3 + ch3 - k_f = 29620000 * exp(-(33237.4607764017) * invT); - qf[149] *= k_f; - qr[149] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[18] - g_RT[19])); - // reaction 139: c2h5 + ch3 => c2h4 + ch4 - k_f = 19500000 * exp((-0.5) * logT); - qf[150] *= k_f; - qr[150] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[16] + g_RT[17])); - // reaction 140: c2h4 + ch4 => c2h5 + ch3 - k_f = 28950000000 * exp((-0.7) * logT - (35310.7134395172) * invT); - qf[151] *= k_f; - qr[151] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[16] - g_RT[17])); - // reaction 141: c2h3 + h => c2h2 + h2 - k_f = 20000000 * exp(-(1258.0416645118) * invT); - qf[152] *= k_f; - qr[152] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[18] + g_RT[19])); - // reaction 142: c2h2 + h2 => c2h3 + h - k_f = 13310000 * exp(-(34258.9906079853) * invT); - qf[153] *= k_f; - qr[153] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[18] - g_RT[19])); - // reaction 143: c2h5 + h => 2 ch3 - k_f = 36100000; - qf[154] *= k_f; - qr[154] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[9] + g_RT[17])); - // reaction 144: 2 ch3 => c2h5 + h - k_f = 54460000000 * exp((-1.03) * logT - (8544.61898536414) * invT); - qf[155] *= k_f; - qr[155] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[9] - g_RT[17])); - // reaction 145: c2h3 + o2 => ch2o + hco - k_f = 1.7e+23 * exp((-5.31) * logT - (3270.90832773068) * invT); - qf[156] *= k_f; - qr[156] *= k_f * exp(-(g_RT[3] - g_RT[7] - g_RT[13] + g_RT[19])); - // reaction 146: ch2o + hco => c2h3 + o2 - k_f = 1.657e+23 * exp((-5.31) * logT - (46824.3107531292) * invT); - qf[157] *= k_f; - qr[157] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[13] - g_RT[19])); - // reaction 147: c2h6 => c2h5 + h - k_f = 2.783e+21 * exp((-1.56) * logT - (52233.8899105299) * invT); - qf[158] *= k_f; - qr[158] *= k_f * exp(-(-g_RT[0] + g_RT[15] - g_RT[17])) * (refCinv); - // reaction 148: c2h5 + h => c2h6 - k_f = 36100000; - qf[159] *= k_f; - qr[159] *= k_f * exp(-(g_RT[0] - g_RT[15] + g_RT[17])) * (refC); - // reaction 149: c2h4 + ch3 => c2h3 + ch4 - k_f = 6.62e-06 * exp((3.7) * logT - (4780.55832514484) * invT); - qf[160] *= k_f; - qr[160] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[16] - g_RT[19])); - // reaction 150: c2h3 + ch4 => c2h4 + ch3 - k_f = 1.44e-06 * exp((4.02) * logT - (2753.60159528343) * invT); - qf[161] *= k_f; - qr[161] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[16] + g_RT[19])); - // reaction 151: ch3co (+M) <=> ch3 + co (+M) - k_f = 3000000000000 * exp(-(8413.78265225491) * invT); - Corr = mixture; - redP = Corr / k_f * 1200000000 * exp(-(6299.26622254348) * invT); - Corr = redP / (1. + redP); - qf[10] *= Corr * k_f; - qr[10] *= Corr * k_f * exp(-(-g_RT[6] - g_RT[9] + g_RT[22])) * (refCinv); - // reaction 152: ch3cho => ch3 + hco - k_f = 2.614e+15 * exp((0.15) * logT - (40534.1024305702) * invT); - qf[162] *= k_f; - qr[162] *= k_f * exp(-(-g_RT[7] - g_RT[9] + g_RT[24])) * (refCinv); - // reaction 153: ch3 + hco => ch3cho - k_f = 20000000; - qf[163] *= k_f; - qr[163] *= k_f * exp(-(g_RT[7] + g_RT[9] - g_RT[24])) * (refC); - // reaction 154: ch3cho + o2 => ch3co + ho2 - k_f = 30100000 * exp(-(19700.9324662548) * invT); - qf[164] *= k_f; - qr[164] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[22] + g_RT[24])); - // reaction 155: ch3co + ho2 => ch3cho + o2 - k_f = 85520 * exp((0.32) * logT - (-976.240331661156) * invT); - qf[165] *= k_f; - qr[165] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[22] - g_RT[24])); - // reaction 156: ch3cho + oh => ch3co + h2o - k_f = 2 * exp((1.8) * logT - (654.181665546136) * invT); - qf[166] *= k_f; - qr[166] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[24])); - // reaction 157: ch3co + h2o => ch3cho + oh - k_f = 1.354 * exp((1.79) * logT - (16530.667471685) * invT); - qf[167] *= k_f; - qr[167] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[22] - g_RT[24])); - // reaction 158: ch3cho + h => ch3co + h2 - k_f = 13400000 * exp(-(1660.61499715557) * invT); - qf[168] *= k_f; - qr[168] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[22] + g_RT[24])); - // reaction 159: ch3co + h2 => ch3cho + h - k_f = 2096000 * exp((-0.01) * logT - (9908.33614969493) * invT); - qf[169] *= k_f; - qr[169] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[22] - g_RT[24])); - // reaction 160: ch3cho + o => ch3co + oh - k_f = 5940000 * exp(-(940.008731723216) * invT); - qf[170] *= k_f; - qr[170] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[22] + g_RT[24])); - // reaction 161: ch3co + oh => ch3cho + o - k_f = 408000 * exp((-0.01) * logT - (8137.01348606232) * invT); - qf[171] *= k_f; - qr[171] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[22] - g_RT[24])); - // reaction 162: ch3cho + ho2 => ch3co + h2o2 - k_f = 3010000 * exp(-(5998.34265639226) * invT); - qf[172] *= k_f; - qr[172] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[22] + g_RT[24])); - // reaction 163: ch3co + h2o2 => ch3cho + ho2 - k_f = 12100000 * exp((-0.34) * logT - (6043.63215631468) * invT); - qf[173] *= k_f; - qr[173] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[22] - g_RT[24])); - // reaction 164: ch3 + ch3cho => ch3co + ch4 - k_f = 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); - qf[174] *= k_f; - qr[174] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[22] + g_RT[24])); - // reaction 165: ch3co + ch4 => ch3 + ch3cho - k_f = 10.66 * exp((1.77) * logT - (11463.2756470315) * invT); - qf[175] *= k_f; - qr[175] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[22] - g_RT[24])); - // reaction 166: c3h5-a => c2h2 + ch3 - k_f = 2.397e+48 * exp((-9.9) * logT - (41304.0239292514) * invT); - qf[176] *= k_f; - qr[176] *= k_f * exp(-(-g_RT[9] - g_RT[18] + g_RT[47])) * (refCinv); - // reaction 167: c2h2 + ch3 => c3h5-a - k_f = 2.61e+40 * exp((-9.82) * logT - (18593.8558014844) * invT); - qf[177] *= k_f; - qr[177] *= k_f * exp(-(g_RT[9] + g_RT[18] - g_RT[47])) * (refC); - // reaction 168: c3h6 => c2h3 + ch3 - k_f = 2.73e+62 * exp((-13.28) * logT - (61996.2932271415) * invT); - qf[178] *= k_f; - qr[178] *= k_f * exp(-(-g_RT[9] - g_RT[19] + g_RT[26])) * (refCinv); - // reaction 169: c2h3 + ch3 => c3h6 - k_f = 4.712e+53 * exp((-13.19) * logT - (14865.0203078714) * invT); - qf[179] *= k_f; - qr[179] *= k_f * exp(-(g_RT[9] + g_RT[19] - g_RT[26])) * (refC); - // reaction 170: c2h2 + ch3 => c3h4-a + h - k_f = 67400000000000 * exp((-2.08) * logT - (15896.6144727711) * invT); - qf[180] *= k_f; - qr[180] *= k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[18] - g_RT[25])); - // reaction 171: c3h4-a + h => c2h2 + ch3 - k_f = 11490000000 * exp((-0.7) * logT - (7945.79115305652) * invT); - qf[181] *= k_f; - qr[181] *= k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[18] + g_RT[25])); - // reaction 172: c3h6 => c3h5-a + h - k_f = 2.01e+61 * exp((-13.26) * logT - (59631.1748978593) * invT); - qf[182] *= k_f; - qr[182] *= k_f * exp(-(-g_RT[0] + g_RT[26] - g_RT[47])) * (refCinv); - // reaction 173: c3h5-a + h => c3h6 - k_f = 4.887e+50 * exp((-12.25) * logT - (14130.3239757965) * invT); - qf[183] *= k_f; - qr[183] *= k_f * exp(-(g_RT[0] - g_RT[26] + g_RT[47])) * (refC); - // reaction 174: c3h6 + o => ch2co + ch3 + h - k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); - qf[184] *= k_f; - qr[184] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[9] - g_RT[20] + g_RT[26])) * - (refCinv); - // reaction 175: ch2co + ch3 + h => c3h6 + o - k_f = 1e-12; - qf[185] *= k_f; - qr[185] *= - k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[9] + g_RT[20] - g_RT[26])) * (refC); - // reaction 176: c3h6 + o => c2h5 + hco - k_f = 15.8 * exp((1.76) * logT - (-611.911465618539) * invT); - qf[186] *= k_f; - qr[186] *= k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[17] + g_RT[26])); - // reaction 177: c2h5 + hco => c3h6 + o - k_f = 0.1402 * exp((1.88) * logT - (13340.2738104831) * invT); - qf[187] *= k_f; - qr[187] *= k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[17] - g_RT[26])); - // reaction 178: c3h6 + ho2 => c3h5-a + h2o2 - k_f = 150000 * exp(-(7140.64448776897) * invT); - qf[188] *= k_f; - qr[188] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[26] - g_RT[47])); - // reaction 179: c3h5-a + h2o2 => c3h6 + ho2 - k_f = 0.5867 * exp((1.33) * logT - (4910.89144158826) * invT); - qf[189] *= k_f; - qr[189] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[26] + g_RT[47])); - // reaction 180: c3h6 + oh => c3h5-a + h2o - k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); - qf[190] *= k_f; - qr[190] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[26] - g_RT[47])); - // reaction 181: c3h5-a + h2o => c3h6 + oh - k_f = 6.194 * exp((2.01) * logT - (16042.5473058545) * invT); - qf[191] *= k_f; - qr[191] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[26] + g_RT[47])); - // reaction 182: c4h6 => 2 c2h3 - k_f = 4.027e+19 * exp((-1) * logT - (49390.7157487332) * invT); - qf[192] *= k_f; - qr[192] *= k_f * exp(-(-2.000000 * g_RT[19] + g_RT[27])) * (refCinv); - // reaction 183: 2 c2h3 => c4h6 - k_f = 12600000; - qf[193] *= k_f; - qr[193] *= k_f * exp(-(2.000000 * g_RT[19] - g_RT[27])) * (refC); - // reaction 184: c4h6 + oh => c2h5 + ch2co - k_f = 1000000; - qf[194] *= k_f; - qr[194] *= k_f * exp(-(g_RT[4] - g_RT[17] - g_RT[20] + g_RT[27])); - // reaction 185: c2h5 + ch2co => c4h6 + oh - k_f = 3730000 * exp(-(15106.5643074577) * invT); - qf[195] *= k_f; - qr[195] *= k_f * exp(-(-g_RT[4] + g_RT[17] + g_RT[20] - g_RT[27])); - // reaction 186: c4h6 + oh => c3h5-a + ch2o - k_f = 1000000; - qf[196] *= k_f; - qr[196] *= k_f * exp(-(g_RT[4] - g_RT[13] + g_RT[27] - g_RT[47])); - // reaction 187: c3h5-a + ch2o => c4h6 + oh - k_f = 3.501 * exp(-(35758.5762720834) * invT); - qf[197] *= k_f; - qr[197] *= k_f * exp(-(-g_RT[4] + g_RT[13] - g_RT[27] + g_RT[47])); - // reaction 188: c4h6 + oh => c2h3 + ch3cho - k_f = 1000000; - qf[198] *= k_f; - qr[198] *= k_f * exp(-(g_RT[4] - g_RT[19] - g_RT[24] + g_RT[27])); - // reaction 189: c2h3 + ch3cho => c4h6 + oh - k_f = 543700 * exp(-(9334.66915067755) * invT); - qf[199] *= k_f; - qr[199] *= k_f * exp(-(-g_RT[4] + g_RT[19] + g_RT[24] - g_RT[27])); - // reaction 190: c4h6 + o => c2h4 + ch2co - k_f = 1000000; - qf[200] *= k_f; - qr[200] *= k_f * exp(-(g_RT[2] - g_RT[16] - g_RT[20] + g_RT[27])); - // reaction 191: c2h4 + ch2co => c4h6 + o - k_f = 637700 * exp(-(47473.4602520173) * invT); - qf[201] *= k_f; - qr[201] *= k_f * exp(-(-g_RT[2] + g_RT[16] + g_RT[20] - g_RT[27])); - // reaction 192: c4h6 + o => c3h4-a + ch2o - k_f = 1000000; - qf[202] *= k_f; - qr[202] *= k_f * exp(-(g_RT[2] - g_RT[13] - g_RT[25] + g_RT[27])); - // reaction 193: c3h4-a + ch2o => c4h6 + o - k_f = 1075000 * exp(-(39779.2774318631) * invT); - qf[203] *= k_f; - qr[203] *= k_f * exp(-(-g_RT[2] + g_RT[13] + g_RT[25] - g_RT[27])); - // reaction 194: c2h4 + o2 => c2h3 + ho2 - k_f = 40000000 * exp(-(29287.2099498347) * invT); - qf[204] *= k_f; - qr[204] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[16] - g_RT[19])); - // reaction 195: c2h3 + ho2 => c2h4 + o2 - k_f = 49390000 * exp((-0.5) * logT - (688.400398820856) * invT); - qf[205] *= k_f; - qr[205] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[16] + g_RT[19])); - // reaction 196: ch2o + M => co + h2 + M - k_f = 1.826e+26 * exp((-4.42) * logT - (43840.2359249072) * invT); - Corr = mixture; - qf[23] *= Corr * k_f; - qr[23] *= Corr * k_f * exp(-(-g_RT[1] - g_RT[6] + g_RT[13])) * (refCinv); - // reaction 197: co + h2 + M => ch2o + M - k_f = 5.07e+15 * exp((-3.42) * logT - (42446.3257606281) * invT); - Corr = mixture; - qf[24] *= Corr * k_f; - qr[24] *= Corr * k_f * exp(-(g_RT[1] + g_RT[6] - g_RT[13])) * (refC); - // reaction 198: nc3h7 => c2h4 + ch3 - k_f = 228400000000000 * exp((-0.55) * logT - (14291.353308854) * invT); - qf[206] *= k_f; - qr[206] *= k_f * exp(-(-g_RT[9] - g_RT[16] + g_RT[28])) * (refCinv); - // reaction 199: c2h4 + ch3 => nc3h7 - k_f = 410000 * exp(-(3625.1728604572) * invT); - qf[207] *= k_f; - qr[207] *= k_f * exp(-(g_RT[9] + g_RT[16] - g_RT[28])) * (refC); - // reaction 200: nc3h7 => c3h6 + h - k_f = 2.667e+15 * exp((-0.64) * logT - (18528.4376349298) * invT); - qf[208] *= k_f; - qr[208] *= k_f * exp(-(-g_RT[0] - g_RT[26] + g_RT[28])) * (refCinv); - // reaction 201: c3h6 + h => nc3h7 - k_f = 10000000 * exp(-(1258.0416645118) * invT); - qf[209] *= k_f; - qr[209] *= k_f * exp(-(g_RT[0] + g_RT[26] - g_RT[28])) * (refC); - // reaction 202: nc3h7 + o2 => c3h6 + ho2 - k_f = 300000 * exp(-(1509.64999741416) * invT); - qf[210] *= k_f; - qr[210] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[26] + g_RT[28])); - // reaction 203: c3h6 + ho2 => nc3h7 + o2 - k_f = 200000 * exp(-(8806.29165158259) * invT); - qf[211] *= k_f; - qr[211] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[26] - g_RT[28])); - // reaction 204: c3h6 + o => c3h5-a + oh - k_f = 524000 * exp((0.7) * logT - (2960.92686159497) * invT); - qf[212] *= k_f; - qr[212] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[26] - g_RT[47])); - // reaction 205: c3h5-a + oh => c3h6 + o - k_f = 105500 * exp((0.71) * logT - (10476.9709820543) * invT); - qf[213] *= k_f; - qr[213] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[26] + g_RT[47])); - // reaction 206: c3h6 + h => c3h5-a + h2 - k_f = 0.173 * exp((2.5) * logT - (1254.01593118536) * invT); - qf[214] *= k_f; - qr[214] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[26] - g_RT[47])); - // reaction 207: c3h5-a + h2 => c3h6 + h - k_f = 0.07933 * exp((2.51) * logT - (9822.78931650813) * invT); - qf[215] *= k_f; - qr[215] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[26] + g_RT[47])); - // reaction 208: c3h6 + h => c2h4 + ch3 - k_f = 4.83e+27 * exp((-5.81) * logT - (9309.50831738731) * invT); - qf[216] *= k_f; - qr[216] *= k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[16] + g_RT[26])); - // reaction 209: c2h4 + ch3 => c3h6 + h - k_f = 2.313e+27 * exp((-5.9) * logT - (15911.7109727452) * invT); - qf[217] *= k_f; - qr[217] *= k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[16] - g_RT[26])); - // reaction 210: c5h9 => c2h4 + c3h5-a - k_f = 25000000000000 * exp(-(22644.7499612124) * invT); - qf[218] *= k_f; - qr[218] *= k_f * exp(-(-g_RT[16] + g_RT[35] - g_RT[47])) * (refCinv); - // reaction 211: c5h9 => c4h6 + ch3 - k_f = 1.339e+15 * exp((-0.52) * logT - (19283.2626336369) * invT); - qf[219] *= k_f; - qr[219] *= k_f * exp(-(-g_RT[9] - g_RT[27] + g_RT[35])) * (refCinv); - // reaction 212: c4h6 + ch3 => c5h9 - k_f = 175000 * exp(-(3824.44666011587) * invT); - qf[220] *= k_f; - qr[220] *= k_f * exp(-(g_RT[9] + g_RT[27] - g_RT[35])) * (refC); - // reaction 213: c4h7 => c4h6 + h - k_f = 120000000000000 * exp(-(24808.5816241727) * invT); - qf[221] *= k_f; - qr[221] *= k_f * exp(-(-g_RT[0] - g_RT[27] + g_RT[29])) * (refCinv); - // reaction 214: c4h6 + h => c4h7 - k_f = 40000000 * exp(-(654.181665546136) * invT); - qf[222] *= k_f; - qr[222] *= k_f * exp(-(g_RT[0] + g_RT[27] - g_RT[29])) * (refC); - // reaction 215: c4h7 => c2h3 + c2h4 - k_f = 100000000000 * exp(-(18619.0166347746) * invT); - qf[223] *= k_f; - qr[223] *= k_f * exp(-(-g_RT[16] - g_RT[19] + g_RT[29])) * (refCinv); - // reaction 216: c2h3 + c2h4 => c4h7 - k_f = 50000 * exp(-(3522.51666063304) * invT); - qf[224] *= k_f; - qr[224] *= k_f * exp(-(g_RT[16] + g_RT[19] - g_RT[29])) * (refC); - // reaction 217: c4h6 + c4h8-1 => 2 c4h7 - k_f = 2350000 * exp(-(23510.2826263965) * invT); - qf[225] *= k_f; - qr[225] *= k_f * exp(-(g_RT[27] - 2.000000 * g_RT[29] + g_RT[30])); - // reaction 218: 2 c4h7 => c4h6 + c4h8-1 - k_f = 1600000; - qf[226] *= k_f; - qr[226] *= k_f * exp(-(-g_RT[27] + 2.000000 * g_RT[29] - g_RT[30])); - // reaction 219: c4h7 + ch3 => c4h6 + ch4 - k_f = 8000000; - qf[227] *= k_f; - qr[227] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[27] + g_RT[29])); - // reaction 220: c4h6 + ch4 => c4h7 + ch3 - k_f = 70500000 * exp(-(28824.2506172943) * invT); - qf[228] *= k_f; - qr[228] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[27] - g_RT[29])); - // reaction 221: c3h5-a + c4h7 => c3h6 + c4h6 - k_f = 6310000; - qf[229] *= k_f; - qr[229] *= k_f * exp(-(-g_RT[26] - g_RT[27] + g_RT[29] + g_RT[47])); - // reaction 222: c3h6 + c4h6 => c3h5-a + c4h7 - k_f = 10000 * exp(-(25160.833290236) * invT); - qf[230] *= k_f; - qr[230] *= k_f * exp(-(g_RT[26] + g_RT[27] - g_RT[29] - g_RT[47])); - // reaction 223: c4h7 + o2 => c4h6 + ho2 - k_f = 1000; - qf[231] *= k_f; - qr[231] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[27] + g_RT[29])); - // reaction 224: c4h6 + ho2 => c4h7 + o2 - k_f = 100000 * exp(-(8554.68331868023) * invT); - qf[232] *= k_f; - qr[232] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[27] - g_RT[29])); - // reaction 225: c4h7 + h => c4h6 + h2 - k_f = 31600000; - qf[233] *= k_f; - qr[233] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[27] + g_RT[29])); - // reaction 226: c4h6 + h2 => c4h7 + h - k_f = 10660000 * exp(-(28587.7387843661) * invT); - qf[234] *= k_f; - qr[234] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[27] - g_RT[29])); - // reaction 227: c2h5 + c4h7 => c2h6 + c4h6 - k_f = 3980000; - qf[235] *= k_f; - qr[235] *= k_f * exp(-(-g_RT[15] + g_RT[17] - g_RT[27] + g_RT[29])); - // reaction 228: c2h6 + c4h6 => c2h5 + c4h7 - k_f = 3211000 * exp(-(25080.3186237072) * invT); - qf[236] *= k_f; - qr[236] *= k_f * exp(-(g_RT[15] - g_RT[17] + g_RT[27] - g_RT[29])); - // reaction 229: c2h5 + c4h7 => c2h4 + c4h8-1 - k_f = 9.24 * exp((1.5) * logT - (-484.09443250414) * invT); - qf[237] *= k_f; - qr[237] *= k_f * exp(-(-g_RT[16] + g_RT[17] + g_RT[29] - g_RT[30])); - // reaction 230: c2h4 + c4h8-1 => c2h5 + c4h7 - k_f = 0.0007807 * exp((2.91) * logT - (25643.9212894085) * invT); - qf[238] *= k_f; - qr[238] *= k_f * exp(-(g_RT[16] - g_RT[17] - g_RT[29] + g_RT[30])); - // reaction 231: c2h3 + c4h7 => c2h4 + c4h6 - k_f = 3980000; - qf[239] *= k_f; - qr[239] *= k_f * exp(-(-g_RT[16] + g_RT[19] - g_RT[27] + g_RT[29])); - // reaction 232: c2h4 + c4h6 => c2h3 + c4h7 - k_f = 11570000 * exp(-(29040.6337835904) * invT); - qf[240] *= k_f; - qr[240] *= k_f * exp(-(g_RT[16] - g_RT[19] + g_RT[27] - g_RT[29])); - // reaction 233: c4h8-1 => c3h5-a + ch3 - k_f = 5e+15 * exp(-(35728.3832721351) * invT); - qf[241] *= k_f; - qr[241] *= k_f * exp(-(-g_RT[9] + g_RT[30] - g_RT[47])) * (refCinv); - // reaction 234: c3h5-a + ch3 => c4h8-1 - k_f = 5000000; - qf[242] *= k_f; - qr[242] *= k_f * exp(-(g_RT[9] - g_RT[30] + g_RT[47])) * (refC); - // reaction 235: c4h8-1 => c2h3 + c2h5 - k_f = 1e+19 * exp((-1) * logT - (48696.2767499227) * invT); - qf[243] *= k_f; - qr[243] *= k_f * exp(-(-g_RT[17] - g_RT[19] + g_RT[30])) * (refCinv); - // reaction 236: c2h3 + c2h5 => c4h8-1 - k_f = 9000000; - qf[244] *= k_f; - qr[244] *= k_f * exp(-(g_RT[17] + g_RT[19] - g_RT[30])) * (refC); - // reaction 237: c4h8-1 => c4h7 + h - k_f = 4.107e+18 * exp((-1) * logT - (48988.1424160895) * invT); - qf[245] *= k_f; - qr[245] *= k_f * exp(-(-g_RT[0] - g_RT[29] + g_RT[30])) * (refCinv); - // reaction 238: c4h7 + h => c4h8-1 - k_f = 50000000; - qf[246] *= k_f; - qr[246] *= k_f * exp(-(g_RT[0] + g_RT[29] - g_RT[30])) * (refC); - // reaction 239: c4h8-1 + ch3 => c4h7 + ch4 - k_f = 100000 * exp(-(3673.48166037445) * invT); - qf[247] *= k_f; - qr[247] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[29] + g_RT[30])); - // reaction 240: c4h7 + ch4 => c4h8-1 + ch3 - k_f = 600000 * exp(-(8987.44965127229) * invT); - qf[248] *= k_f; - qr[248] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[29] - g_RT[30])); - // reaction 241: c4h8-1 + h => c4h7 + h2 - k_f = 50000000 * exp(-(1962.54499663841) * invT); - qf[249] *= k_f; - qr[249] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[29] + g_RT[30])); - // reaction 242: c4h7 + h2 => c4h8-1 + h - k_f = 40000000 * exp(-(12681.0599782789) * invT); - qf[250] *= k_f; - qr[250] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[29] - g_RT[30])); - // reaction 243: c4h8-1 + oh => c4h7 + h2o - k_f = 22500000 * exp(-(1115.63134808906) * invT); - qf[251] *= k_f; - qr[251] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[29] + g_RT[30])); - // reaction 244: c4h7 + h2o => c4h8-1 + oh - k_f = 4772000 * exp(-(13320.1451438509) * invT); - qf[252] *= k_f; - qr[252] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[29] - g_RT[30])); - // reaction 245: c3h5-a + c4h8-1 => c3h6 + c4h7 - k_f = 79000 * exp(-(6239.88665597852) * invT); - qf[253] *= k_f; - qr[253] *= k_f * exp(-(-g_RT[26] - g_RT[29] + g_RT[30] + g_RT[47])); - // reaction 246: c3h6 + c4h7 => c3h5-a + c4h8-1 - k_f = 100000 * exp(-(8806.29165158259) * invT); - qf[254] *= k_f; - qr[254] *= k_f * exp(-(g_RT[26] + g_RT[29] - g_RT[30] - g_RT[47])); - // reaction 247: c4h8-1 + ho2 => c4h7 + h2o2 - k_f = 1400000 * exp(-(7497.92832049032) * invT); - qf[255] *= k_f; - qr[255] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[29] + g_RT[30])); - // reaction 248: c4h7 + h2o2 => c4h8-1 + ho2 - k_f = 316000 * exp(-(6541.81665546136) * invT); - qf[256] *= k_f; - qr[256] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[29] - g_RT[30])); - // reaction 249: c4h8-1 + o2 => c4h7 + ho2 - k_f = 27000000 * exp(-(16706.7933047167) * invT); - qf[257] *= k_f; - qr[257] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[29] + g_RT[30])); - // reaction 250: c4h7 + ho2 => c4h8-1 + o2 - k_f = 300000; - qf[258] *= k_f; - qr[258] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[29] - g_RT[30])); - // reaction 251: pc4h9 => c2h4 + c2h5 - k_f = 7.497e+17 * exp((-1.41) * logT - (14885.1489745036) * invT); - qf[259] *= k_f; - qr[259] *= k_f * exp(-(-g_RT[16] - g_RT[17] + g_RT[31])) * (refCinv); - // reaction 252: c2h4 + c2h5 => pc4h9 - k_f = 330000 * exp(-(3623.15999379398) * invT); - qf[260] *= k_f; - qr[260] *= k_f * exp(-(g_RT[16] + g_RT[17] - g_RT[31])) * (refC); - // reaction 253: pc4h9 => c4h8-1 + h - k_f = 1.159e+17 * exp((-1.17) * logT - (19202.7479671081) * invT); - qf[261] *= k_f; - qr[261] *= k_f * exp(-(-g_RT[0] - g_RT[30] + g_RT[31])) * (refCinv); - // reaction 254: c4h8-1 + h => pc4h9 - k_f = 10000000 * exp(-(1459.32833083369) * invT); - qf[262] *= k_f; - qr[262] *= k_f * exp(-(g_RT[0] + g_RT[30] - g_RT[31])) * (refC); - // reaction 255: o2 + pc4h9 => c4h8-1 + ho2 - k_f = 3e-25 * exp(-(1509.64999741416) * invT); - qf[263] *= k_f; - qr[263] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[30] + g_RT[31])); - // reaction 256: c4h8-1 + ho2 => o2 + pc4h9 - k_f = 2e-25 * exp(-(8806.29165158259) * invT); - qf[264] *= k_f; - qr[264] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[30] - g_RT[31])); - // reaction 257: ch3coch2 => ch2co + ch3 - k_f = 100000000000000 * exp(-(15599.7166399463) * invT); - qf[265] *= k_f; - qr[265] *= k_f * exp(-(-g_RT[9] - g_RT[20] + g_RT[32])) * (refCinv); - // reaction 258: ch2co + ch3 => ch3coch2 - k_f = 100000 * exp(-(3019.29999482832) * invT); - qf[266] *= k_f; - qr[266] *= k_f * exp(-(g_RT[9] + g_RT[20] - g_RT[32])) * (refC); - // reaction 259: c2h5co => c2h5 + co - k_f = 1.834e+15 * exp((-0.73) * logT - (6496.52715553893) * invT); - qf[267] *= k_f; - qr[267] *= k_f * exp(-(-g_RT[6] - g_RT[17] + g_RT[34])) * (refCinv); - // reaction 260: c2h5 + co => c2h5co - k_f = 151000 * exp(-(2420.4721625207) * invT); - qf[268] *= k_f; - qr[268] *= k_f * exp(-(g_RT[6] + g_RT[17] - g_RT[34])) * (refC); - // reaction 261: c2h5cho + h => c2h5co + h2 - k_f = 40000000 * exp(-(2113.50999637982) * invT); - qf[269] *= k_f; - qr[269] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[33] - g_RT[34])); - // reaction 262: c2h5co + h2 => c2h5cho + h - k_f = 5854000 * exp(-(10361.2311489192) * invT); - qf[270] *= k_f; - qr[270] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[33] + g_RT[34])); - // reaction 263: c2h5cho + o => c2h5co + oh - k_f = 5000000 * exp(-(900.757831790448) * invT); - qf[271] *= k_f; - qr[271] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[33] - g_RT[34])); - // reaction 264: c2h5co + oh => c2h5cho + o - k_f = 321400 * exp(-(8091.72398613989) * invT); - qf[272] *= k_f; - qr[272] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[33] + g_RT[34])); - // reaction 265: c2h5cho + oh => c2h5co + h2o - k_f = 26900 * exp((0.76) * logT - (-171.093666373605) * invT); - qf[273] *= k_f; - qr[273] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[33] - g_RT[34])); - // reaction 266: c2h5co + h2o => c2h5cho + oh - k_f = 17050 * exp((0.76) * logT - (15700.3599731073) * invT); - qf[274] *= k_f; - qr[274] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[33] + g_RT[34])); - // reaction 267: c2h5cho + ch3 => c2h5co + ch4 - k_f = 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); - qf[275] *= k_f; - qr[275] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[33] - g_RT[34])); - // reaction 268: c2h5co + ch4 => c2h5cho + ch3 - k_f = 9.972 * exp((1.78) * logT - (11463.2756470315) * invT); - qf[276] *= k_f; - qr[276] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[33] + g_RT[34])); - // reaction 269: c2h5cho + ho2 => c2h5co + h2o2 - k_f = 2800000 * exp(-(6843.74665494419) * invT); - qf[277] *= k_f; - qr[277] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[33] - g_RT[34])); - // reaction 270: c2h5co + h2o2 => c2h5cho + ho2 - k_f = 10530000 * exp((-0.33) * logT - (6884.00398820857) * invT); - qf[278] *= k_f; - qr[278] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[33] + g_RT[34])); - // reaction 271: c2h5 + c2h5cho => c2h5co + c2h6 - k_f = 1000000 * exp(-(4025.73332643776) * invT); - qf[279] *= k_f; - qr[279] *= k_f * exp(-(-g_RT[15] + g_RT[17] + g_RT[33] - g_RT[34])); - // reaction 272: c2h5co + c2h6 => c2h5 + c2h5cho - k_f = 598400000 * exp((-0.57) * logT - (10416.5849821577) * invT); - qf[280] *= k_f; - qr[280] *= k_f * exp(-(g_RT[15] - g_RT[17] - g_RT[33] + g_RT[34])); - // reaction 273: c2h5cho => c2h5 + hco - k_f = 9.85e+18 * exp((-0.73) * logT - (41117.8337629036) * invT); - qf[281] *= k_f; - qr[281] *= k_f * exp(-(-g_RT[7] - g_RT[17] + g_RT[33])) * (refCinv); - // reaction 274: c2h5 + hco => c2h5cho - k_f = 18100000; - qf[282] *= k_f; - qr[282] *= k_f * exp(-(g_RT[7] + g_RT[17] - g_RT[33])) * (refC); - // reaction 275: c2h5cho + o2 => c2h5co + ho2 - k_f = 10050000 * exp(-(20480.9182982521) * invT); - qf[283] *= k_f; - qr[283] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[33] - g_RT[34])); - // reaction 276: c2h5co + ho2 => c2h5cho + o2 - k_f = 26720 * exp((0.33) * logT - (-199.273799658669) * invT); - qf[284] *= k_f; - qr[284] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[33] + g_RT[34])); - // reaction 277: c2h3 + c2h5cho => c2h4 + c2h5co - k_f = 1700000 * exp(-(4247.14865939183) * invT); - qf[285] *= k_f; - qr[285] *= k_f * exp(-(-g_RT[16] + g_RT[19] + g_RT[33] - g_RT[34])); - // reaction 278: c2h4 + c2h5co => c2h3 + c2h5cho - k_f = 3661 * exp((0.83) * logT - (12167.7789791581) * invT); - qf[286] *= k_f; - qr[286] *= k_f * exp(-(g_RT[16] - g_RT[19] - g_RT[33] + g_RT[34])); - // reaction 279: c2h5cho + c3h5-a => c2h5co + c3h6 - k_f = 1700000 * exp(-(4247.14865939183) * invT); - qf[287] *= k_f; - qr[287] *= k_f * exp(-(-g_RT[26] + g_RT[33] - g_RT[34] + g_RT[47])); - // reaction 280: c2h5co + c3h6 => c2h5cho + c3h5-a - k_f = 10000000 * exp(-(14090.0666425322) * invT); - qf[288] *= k_f; - qr[288] *= k_f * exp(-(g_RT[26] - g_RT[33] + g_RT[34] - g_RT[47])); - // reaction 281: c5h10-1 => c2h5 + c3h5-a - k_f = 9.173e+20 * exp((-1.63) * logT - (37233.0011028912) * invT); - qf[289] *= k_f; - qr[289] *= k_f * exp(-(-g_RT[17] + g_RT[36] - g_RT[47])) * (refCinv); - // reaction 282: c2h5 + c3h5-a => c5h10-1 - k_f = 4000000 * exp(-(-299.917132819613) * invT); - qf[290] *= k_f; - qr[290] *= k_f * exp(-(g_RT[17] - g_RT[36] + g_RT[47])) * (refC); - // reaction 283: c5h10-1 + h => c5h9 + h2 - k_f = 28000000 * exp(-(2012.86666321888) * invT); - qf[291] *= k_f; - qr[291] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[35] + g_RT[36])); - // reaction 284: c5h9 + h2 => c5h10-1 + h - k_f = 1000000 * exp(-(7045.03332126608) * invT); - qf[292] *= k_f; - qr[292] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[35] - g_RT[36])); - // reaction 285: c5h10-1 + o => c5h9 + oh - k_f = 0.254 * exp((2.56) * logT - (-568.634832359333) * invT); - qf[293] *= k_f; - qr[293] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[35] + g_RT[36])); - // reaction 286: c5h9 + oh => c5h10-1 + o - k_f = 700000 * exp(-(15046.1783075611) * invT); - qf[294] *= k_f; - qr[294] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[35] - g_RT[36])); - // reaction 287: c5h10-1 + o => hco + pc4h9 - k_f = 100000; - qf[295] *= k_f; - qr[295] *= k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[31] + g_RT[36])); - // reaction 288: c5h10-1 + o => ch3co + nc3h7 - k_f = 100000; - qf[296] *= k_f; - qr[296] *= k_f * exp(-(g_RT[2] - g_RT[22] - g_RT[28] + g_RT[36])); - // reaction 289: c5h10-1 + oh => c5h9 + h2o - k_f = 5.12 * exp((2) * logT - (-149.958566409806) * invT); - qf[297] *= k_f; - qr[297] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[36])); - // reaction 290: c5h9 + h2o => c5h10-1 + oh - k_f = 20.6 * exp((2.16) * logT - (17597.486803191) * invT); - qf[298] *= k_f; - qr[298] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[35] - g_RT[36])); - // reaction 291: c5h10-1 + oh => ch2o + pc4h9 - k_f = 100000; - qf[299] *= k_f; - qr[299] *= k_f * exp(-(g_RT[4] - g_RT[13] - g_RT[31] + g_RT[36])); - // reaction 292: c5h10-1 + oh => ch3cho + nc3h7 - k_f = 100000; - qf[300] *= k_f; - qr[300] *= k_f * exp(-(g_RT[4] - g_RT[24] - g_RT[28] + g_RT[36])); - // reaction 293: c5h10-1 + ch3 => c5h9 + ch4 - k_f = 100000 * exp(-(3673.48166037445) * invT); - qf[301] *= k_f; - qr[301] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[35] + g_RT[36])); - // reaction 294: c5h9 + ch4 => c5h10-1 + ch3 - k_f = 600000 * exp(-(9007.57831790448) * invT); - qf[302] *= k_f; - qr[302] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[35] - g_RT[36])); - // reaction 295: h + h2o2 => h2 + ho2 - k_f = 48200000 * exp(-(4000.57249314752) * invT); - qf[303] *= k_f; - qr[303] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[11] + g_RT[12])); - // reaction 296: h2 + ho2 => h + h2o2 - k_f = 1875000 * exp((0.33) * logT - (12208.0363124225) * invT); - qf[304] *= k_f; - qr[304] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[11] - g_RT[12])); - // reaction 297: hco + o => co2 + h - k_f = 30000000; - qf[305] *= k_f; - qr[305] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[7] - g_RT[8])); - // reaction 298: co2 + h => hco + o - k_f = 9677000000 * exp(-(55454.4765716801) * invT); - qf[306] *= k_f; - qr[306] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[7] + g_RT[8])); - // reaction 299: ch3co + h => ch2co + h2 - k_f = 20000000; - qf[307] *= k_f; - qr[307] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[20] + g_RT[22])); - // reaction 300: ch2co + h2 => ch3co + h - k_f = 562600000000 * exp((-1.13) * logT - (32054.9016117606) * invT); - qf[308] *= k_f; - qr[308] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[20] - g_RT[22])); - // reaction 301: ch3co + o => ch2co + oh - k_f = 20000000; - qf[309] *= k_f; - qr[309] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[20] + g_RT[22])); - // reaction 302: ch2co + oh => ch3co + o - k_f = 5951000000000 * exp((-1.13) * logT - (60738.2515626297) * invT); - qf[310] *= k_f; - qr[310] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[20] - g_RT[22])); - // reaction 303: ch3 + ch3co => ch2co + ch4 - k_f = 50000000; - qf[311] *= k_f; - qr[311] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[20] + g_RT[22])); - // reaction 304: ch2co + ch4 => ch3 + ch3co - k_f = 819700000000 * exp((-0.67) * logT - (40171.7864311908) * invT); - qf[312] *= k_f; - qr[312] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[20] - g_RT[22])); - // reaction 305: c2h4 + o => ch2cho + h - k_f = 3.39 * exp((1.88) * logT - (90.0757831790448) * invT); - qf[313] *= k_f; - qr[313] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[16] - g_RT[23])); - // reaction 306: ch2cho + h => c2h4 + o - k_f = 9.481 * exp((1.79) * logT - (8076.62748616575) * invT); - qf[314] *= k_f; - qr[314] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[16] + g_RT[23])); - // reaction 307: c2h5 + o => ch3cho + h - k_f = 50000000; - qf[315] *= k_f; - qr[315] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[17] - g_RT[24])); - // reaction 308: ch3cho + h => c2h5 + o - k_f = 550500000 * exp((0.11) * logT - (37434.2877692131) * invT); - qf[316] *= k_f; - qr[316] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[17] + g_RT[24])); - // reaction 309: c2h3 + c2h4 => c4h6 + h - k_f = 500000 * exp(-(3673.48166037445) * invT); - qf[317] *= k_f; - qr[317] *= k_f * exp(-(-g_RT[0] + g_RT[16] + g_RT[19] - g_RT[27])); - // reaction 310: c4h6 + h => c2h3 + c2h4 - k_f = 10000000 * exp(-(2365.11832928218) * invT); - qf[318] *= k_f; - qr[318] *= k_f * exp(-(g_RT[0] - g_RT[16] - g_RT[19] + g_RT[27])); - // reaction 311: c2h5o + M => ch2o + ch3 + M - k_f = 1.35e+32 * exp((-6.96) * logT - (11976.5566461523) * invT); - Corr = mixture; - qf[25] *= Corr * k_f; - qr[25] *= Corr * k_f * exp(-(-g_RT[9] - g_RT[13] + g_RT[37])) * (refCinv); - // reaction 312: ch2o + ch3 + M => c2h5o + M - k_f = 6.442e+24 * exp((-6.99) * logT - (8479.20081880953) * invT); - Corr = mixture; - qf[26] *= Corr * k_f; - qr[26] *= Corr * k_f * exp(-(g_RT[9] + g_RT[13] - g_RT[37])) * (refC); - // reaction 313: c2h5o + o2 => ch3cho + ho2 - k_f = 42800 * exp(-(552.028682387778) * invT); - qf[319] *= k_f; - qr[319] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[24] + g_RT[37])); - // reaction 314: ch3cho + ho2 => c2h5o + o2 - k_f = 387.2 * exp((0.44) * logT - (16042.5473058545) * invT); - qf[320] *= k_f; - qr[320] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[24] - g_RT[37])); - // reaction 315: h2o2 + o2 => 2 ho2 - k_f = 183900000 * exp((-0.66) * logT - (19897.1869659186) * invT); - qf[321] *= k_f; - qr[321] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[11] + g_RT[12])); - // reaction 316: 2 ho2 => h2o2 + o2 - k_f = 130000 * exp(-(-819.739948595888) * invT); - qf[322] *= k_f; - qr[322] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[11] - g_RT[12])); - // reaction 317: c2h3 + o2 => ch2cho + o - k_f = 350000000 * exp((-0.61) * logT - (2646.91966213283) * invT); - qf[323] *= k_f; - qr[323] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[19] - g_RT[23])); - // reaction 318: ch2cho + o => c2h3 + o2 - k_f = 2589000 * exp((0.12) * logT - (3250.27644443268) * invT); - qf[324] *= k_f; - qr[324] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[19] + g_RT[23])); - // reaction 319: ch3o2 + M => ch3 + o2 + M - k_f = 4.343e+21 * exp((-3.42) * logT - (15333.0118070698) * invT); - Corr = mixture; - qf[27] *= Corr * k_f; - qr[27] *= Corr * k_f * exp(-(-g_RT[3] - g_RT[9] + g_RT[38])) * (refCinv); - // reaction 320: ch3 + o2 + M => ch3o2 + M - k_f = 54400000000000 * exp((-3.3) * logT); - Corr = mixture; - qf[28] *= Corr * k_f; - qr[28] *= Corr * k_f * exp(-(g_RT[3] + g_RT[9] - g_RT[38])) * (refC); - // reaction 321: ch3o2h => ch3o + oh - k_f = 631000000000000 * exp(-(21286.0649635396) * invT); - qf[325] *= k_f; - qr[325] *= k_f * exp(-(-g_RT[4] - g_RT[14] + g_RT[39])) * (refCinv); - // reaction 322: ch3o + oh => ch3o2h - k_f = 116600 * exp((0.6) * logT - (-891.196715140159) * invT); - qf[326] *= k_f; - qr[326] *= k_f * exp(-(g_RT[4] + g_RT[14] - g_RT[39])) * (refC); - // reaction 323: c3h2 + o2 => co + h + hcco - k_f = 50000000; - qf[327] *= k_f; - qr[327] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[6] - g_RT[21] + g_RT[49])) * - (refCinv); - // reaction 324: ch2o + ch3o2 => ch3o2h + hco - k_f = 1990000 * exp(-(5867.50632328303) * invT); - qf[328] *= k_f; - qr[328] *= k_f * exp(-(-g_RT[7] + g_RT[13] + g_RT[38] - g_RT[39])); - // reaction 325: ch3o2h + hco => ch2o + ch3o2 - k_f = 8504000 * exp((-0.5) * logT - (3527.04561062528) * invT); - qf[329] *= k_f; - qr[329] *= k_f * exp(-(g_RT[7] - g_RT[13] - g_RT[38] + g_RT[39])); - // reaction 326: c2h4 + ch3o2 => c2h3 + ch3o2h - k_f = 2230000 * exp(-(8650.29448518313) * invT); - qf[330] *= k_f; - qr[330] *= k_f * exp(-(g_RT[16] - g_RT[19] + g_RT[38] - g_RT[39])); - // reaction 327: c2h3 + ch3o2h => c2h4 + ch3o2 - k_f = 8112000000 * exp((-1.33) * logT - (-749.289615383228) * invT); - qf[331] *= k_f; - qr[331] *= k_f * exp(-(-g_RT[16] + g_RT[19] - g_RT[38] + g_RT[39])); - // reaction 328: ch3o2 + ch4 => ch3 + ch3o2h - k_f = 181000 * exp(-(9299.44398407122) * invT); - qf[332] *= k_f; - qr[332] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[38] - g_RT[39])); - // reaction 329: ch3 + ch3o2h => ch3o2 + ch4 - k_f = 370800 * exp((-0.5) * logT - (-667.768515522863) * invT); - qf[333] *= k_f; - qr[333] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[38] + g_RT[39])); - // reaction 330: c2h5 + ho2 => c2h5o + oh - k_f = 32000000; - qf[334] *= k_f; - qr[334] *= k_f * exp(-(-g_RT[4] + g_RT[11] + g_RT[17] - g_RT[37])); - // reaction 331: c2h5o + oh => c2h5 + ho2 - k_f = 3075000000 * exp((-0.32) * logT - (13833.4261429717) * invT); - qf[335] *= k_f; - qr[335] *= k_f * exp(-(g_RT[4] - g_RT[11] - g_RT[17] + g_RT[37])); - // reaction 332: ch3 + ch3o2 => 2 ch3o - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[336] *= k_f; - qr[336] *= k_f * exp(-(g_RT[9] - 2.000000 * g_RT[14] + g_RT[38])); - // reaction 333: 2 ch3o => ch3 + ch3o2 - k_f = 29710000000 * exp((-0.93) * logT - (14246.0638089316) * invT); - qf[337] *= k_f; - qr[337] *= k_f * exp(-(-g_RT[9] + 2.000000 * g_RT[14] - g_RT[38])); - // reaction 334: c2h5 + ch3o2 => c2h5o + ch3o - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[338] *= k_f; - qr[338] *= k_f * exp(-(-g_RT[14] + g_RT[17] - g_RT[37] + g_RT[38])); - // reaction 335: c2h5o + ch3o => c2h5 + ch3o2 - k_f = 65690000000 * exp((-0.9) * logT - (15730.5529730555) * invT); - qf[339] *= k_f; - qr[339] *= k_f * exp(-(g_RT[14] - g_RT[17] + g_RT[37] - g_RT[38])); - // reaction 336: ch3o2 + ho2 => ch3o2h + o2 - k_f = 17500 * exp(-(-1648.03458051046) * invT); - qf[340] *= k_f; - qr[340] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[38] - g_RT[39])); - // reaction 337: ch3o2h + o2 => ch3o2 + ho2 - k_f = 51560000 * exp((-0.83) * logT - (17552.1973032686) * invT); - qf[341] *= k_f; - qr[341] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[38] + g_RT[39])); - // reaction 338: h2o2 + oh => h2o + ho2 - k_f = 580000000 * exp(-(4810.75132509312) * invT); - qf[342] *= k_f; - qr[342] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[12])); - // reaction 339: h2o + ho2 => h2o2 + oh - k_f = 97710000 * exp((0.33) * logT - (20641.9476313096) * invT); - qf[343] *= k_f; - qr[343] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[11] - g_RT[12])); - // reaction 340: 2 ch3o2 => 2 ch3o + o2 - k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - qf[344] *= k_f; - qr[344] *= k_f * - exp(-(-g_RT[3] - 2.000000 * g_RT[14] + 2.000000 * g_RT[38])) * - (refCinv); - // reaction 341: c2h6 + ch3o2 => c2h5 + ch3o2h - k_f = 13200000 * exp(-(10300.8451490226) * invT); - qf[345] *= k_f; - qr[345] *= k_f * exp(-(g_RT[15] - g_RT[17] + g_RT[38] - g_RT[39])); - // reaction 342: c2h5 + ch3o2h => c2h6 + ch3o2 - k_f = 172800 * exp((0.06) * logT - (2431.54292916841) * invT); - qf[346] *= k_f; - qr[346] *= k_f * exp(-(-g_RT[15] + g_RT[17] - g_RT[38] + g_RT[39])); - // reaction 343: c2h5o + M => ch3cho + h + M - k_f = 1.16e+29 * exp((-5.89) * logT - (12716.2851448853) * invT); - Corr = mixture; - qf[29] *= Corr * k_f; - qr[29] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[24] + g_RT[37])) * (refCinv); - // reaction 344: ch3cho + h + M => c2h5o + M - k_f = 3.063e+18 * exp((-4.78) * logT - (3069.62166140879) * invT); - Corr = mixture; - qf[30] *= Corr * k_f; - qr[30] *= Corr * k_f * exp(-(g_RT[0] + g_RT[24] - g_RT[37])) * (refC); - // reaction 345: ch3cho + ch3o2 => ch3co + ch3o2h - k_f = 3010000 * exp(-(5998.34265639226) * invT); - qf[347] *= k_f; - qr[347] *= k_f * exp(-(-g_RT[22] + g_RT[24] + g_RT[38] - g_RT[39])); - // reaction 346: ch3co + ch3o2h => ch3cho + ch3o2 - k_f = 25190000 * exp((-0.51) * logT - (4524.42104225023) * invT); - qf[348] *= k_f; - qr[348] *= k_f * exp(-(g_RT[22] - g_RT[24] - g_RT[38] + g_RT[39])); - // reaction 347: c2h3co => c2h3 + co - k_f = 304300000000000 * exp((-0.46) * logT - (15353.140473702) * invT); - qf[349] *= k_f; - qr[349] *= k_f * exp(-(-g_RT[6] - g_RT[19] + g_RT[40])) * (refCinv); - // reaction 348: c2h3 + co => c2h3co - k_f = 151000 * exp(-(2420.4721625207) * invT); - qf[350] *= k_f; - qr[350] *= k_f * exp(-(g_RT[6] + g_RT[19] - g_RT[40])) * (refC); - // reaction 349: c2h3cho + oh => c2h3co + h2o - k_f = 9.24 * exp((1.5) * logT - (-484.09443250414) * invT); - qf[351] *= k_f; - qr[351] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[40] + g_RT[41])); - // reaction 350: c2h3co + h2o => c2h3cho + oh - k_f = 21.47 * exp((1.48) * logT - (17869.2238027256) * invT); - qf[352] *= k_f; - qr[352] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[40] - g_RT[41])); - // reaction 351: c2h3cho + h => c2h3co + h2 - k_f = 13400000 * exp(-(1660.61499715557) * invT); - qf[353] *= k_f; - qr[353] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[40] + g_RT[41])); - // reaction 352: c2h3co + h2 => c2h3cho + h - k_f = 7191000 * exp((-0.02) * logT - (12389.1943121122) * invT); - qf[354] *= k_f; - qr[354] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[40] - g_RT[41])); - // reaction 353: c2h3cho + o => c2h3co + oh - k_f = 5940000 * exp(-(940.008731723216) * invT); - qf[355] *= k_f; - qr[355] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[40] + g_RT[41])); - // reaction 354: c2h3co + oh => c2h3cho + o - k_f = 1400000 * exp((-0.02) * logT - (10612.8394818215) * invT); - qf[356] *= k_f; - qr[356] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[40] - g_RT[41])); - // reaction 355: c2h3cho + ho2 => c2h3co + h2o2 - k_f = 3010000 * exp(-(5998.34265639226) * invT); - qf[357] *= k_f; - qr[357] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[40] + g_RT[41])); - // reaction 356: c2h3co + h2o2 => c2h3cho + ho2 - k_f = 41520000 * exp((-0.35) * logT - (8524.49031873195) * invT); - qf[358] *= k_f; - qr[358] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[40] - g_RT[41])); - // reaction 357: c2h3cho + ch3 => c2h3co + ch4 - k_f = 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); - qf[359] *= k_f; - qr[359] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[40] + g_RT[41])); - // reaction 358: c2h3co + ch4 => c2h3cho + ch3 - k_f = 36.56 * exp((1.76) * logT - (13944.1338094488) * invT); - qf[360] *= k_f; - qr[360] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[40] - g_RT[41])); - // reaction 359: c2h3cho + ch3o2 => c2h3co + ch3o2h - k_f = 3010000 * exp(-(5998.34265639226) * invT); - qf[361] *= k_f; - qr[361] *= k_f * exp(-(g_RT[38] - g_RT[39] - g_RT[40] + g_RT[41])); - // reaction 360: c2h3co + ch3o2h => c2h3cho + ch3o2 - k_f = 86450000 * exp((-0.53) * logT - (7004.7759880017) * invT); - qf[362] *= k_f; - qr[362] *= k_f * exp(-(-g_RT[38] + g_RT[39] + g_RT[40] - g_RT[41])); - // reaction 361: c3h5o => c2h3cho + h - k_f = 100000000000000 * exp(-(14643.6049749173) * invT); - qf[363] *= k_f; - qr[363] *= k_f * exp(-(-g_RT[0] - g_RT[41] + g_RT[42])) * (refCinv); - // reaction 362: c2h3cho + h => c3h5o - k_f = 771400 * exp((0.48) * logT - (8932.09581803377) * invT); - qf[364] *= k_f; - qr[364] *= k_f * exp(-(g_RT[0] + g_RT[41] - g_RT[42])) * (refC); - // reaction 363: c3h5o => c2h3 + ch2o - k_f = 2028000000000 * exp((0.09) * logT - (11855.7846463592) * invT); - qf[365] *= k_f; - qr[365] *= k_f * exp(-(-g_RT[13] - g_RT[19] + g_RT[42])) * (refCinv); - // reaction 364: c2h3 + ch2o => c3h5o - k_f = 150000 * exp(-(5334.09665753003) * invT); - qf[366] *= k_f; - qr[366] *= k_f * exp(-(g_RT[13] + g_RT[19] - g_RT[42])) * (refC); - // reaction 365: c3h5o + o2 => c2h3cho + ho2 - k_f = 1000000 * exp(-(3019.29999482832) * invT); - qf[367] *= k_f; - qr[367] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[41] + g_RT[42])); - // reaction 366: c2h3cho + ho2 => c3h5o + o2 - k_f = 128800 * exp(-(16102.933305751) * invT); - qf[368] *= k_f; - qr[368] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[41] - g_RT[42])); - // reaction 367: c3h5-a + ho2 => c3h5o + oh - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[369] *= k_f; - qr[369] *= k_f * exp(-(-g_RT[4] + g_RT[11] - g_RT[42] + g_RT[47])); - // reaction 368: c3h5o + oh => c3h5-a + ho2 - k_f = 20410000 * exp((-0.16) * logT - (6169.43632276586) * invT); - qf[370] *= k_f; - qr[370] *= k_f * exp(-(g_RT[4] - g_RT[11] + g_RT[42] - g_RT[47])); - // reaction 369: c3h5-a + ch3o2 => c3h5o + ch3o - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[371] *= k_f; - qr[371] *= k_f * exp(-(-g_RT[14] + g_RT[38] - g_RT[42] + g_RT[47])); - // reaction 370: c3h5o + ch3o => c3h5-a + ch3o2 - k_f = 1994000000 * exp((-0.74) * logT - (8564.74765199633) * invT); - qf[372] *= k_f; - qr[372] *= k_f * exp(-(g_RT[14] - g_RT[38] + g_RT[42] - g_RT[47])); - // reaction 371: c3h6 + ch3o2 => c3h5-a + ch3o2h - k_f = 324000 * exp(-(7497.92832049032) * invT); - qf[373] *= k_f; - qr[373] *= k_f * exp(-(g_RT[26] + g_RT[38] - g_RT[39] - g_RT[47])); - // reaction 372: c3h5-a + ch3o2h => c3h6 + ch3o2 - k_f = 20000 * exp(-(7548.2499870708) * invT); - qf[374] *= k_f; - qr[374] *= k_f * exp(-(-g_RT[26] - g_RT[38] + g_RT[39] + g_RT[47])); - // reaction 373: ch3 + oh => ch2(s) + h2o - k_f = 26500000 * exp(-(1100.03163144912) * invT); - qf[375] *= k_f; - qr[375] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[9] - g_RT[50])); - // reaction 374: ch2(s) + h2o => ch3 + oh - k_f = 32360 * exp((0.89) * logT - (609.395382289516) * invT); - qf[376] *= k_f; - qr[376] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[9] + g_RT[50])); - // reaction 375: c4h7o => c2h3 + ch3cho - k_f = 794000000000000 * exp(-(9561.11665028967) * invT); - qf[377] *= k_f; - qr[377] *= k_f * exp(-(-g_RT[19] - g_RT[24] + g_RT[43])) * (refCinv); - // reaction 376: c2h3 + ch3cho => c4h7o - k_f = 10000 * exp(-(10064.3333160944) * invT); - qf[378] *= k_f; - qr[378] *= k_f * exp(-(g_RT[19] + g_RT[24] - g_RT[43])) * (refC); - // reaction 377: c4h7o => c2h3cho + ch3 - k_f = 794000000000000 * exp(-(9561.11665028967) * invT); - qf[379] *= k_f; - qr[379] *= k_f * exp(-(-g_RT[9] - g_RT[41] + g_RT[43])) * (refCinv); - // reaction 378: c2h3cho + ch3 => c4h7o - k_f = 10000 * exp(-(10064.3333160944) * invT); - qf[380] *= k_f; - qr[380] *= k_f * exp(-(g_RT[9] + g_RT[41] - g_RT[43])) * (refC); - // reaction 379: c4h7 + ho2 => c4h7o + oh - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[381] *= k_f; - qr[381] *= k_f * exp(-(-g_RT[4] + g_RT[11] + g_RT[29] - g_RT[43])); - // reaction 380: c4h7o + oh => c4h7 + ho2 - k_f = 100800 * exp((0.26) * logT - (8499.32948544172) * invT); - qf[382] *= k_f; - qr[382] *= k_f * exp(-(g_RT[4] - g_RT[11] - g_RT[29] + g_RT[43])); - // reaction 381: c4h7 + ch3o2 => c4h7o + ch3o - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[383] *= k_f; - qr[383] *= k_f * exp(-(-g_RT[14] + g_RT[29] + g_RT[38] - g_RT[43])); - // reaction 382: c4h7o + ch3o => c4h7 + ch3o2 - k_f = 9844000 * exp((-0.32) * logT - (10894.6408146722) * invT); - qf[384] *= k_f; - qr[384] *= k_f * exp(-(g_RT[14] - g_RT[29] - g_RT[38] + g_RT[43])); - // reaction 383: c4h8-1 + oh => ch2o + nc3h7 - k_f = 1000000; - qf[385] *= k_f; - qr[385] *= k_f * exp(-(g_RT[4] - g_RT[13] - g_RT[28] + g_RT[30])); - // reaction 384: ch2o + nc3h7 => c4h8-1 + oh - k_f = 1620000 * exp(-(6657.55648859644) * invT); - qf[386] *= k_f; - qr[386] *= k_f * exp(-(-g_RT[4] + g_RT[13] + g_RT[28] - g_RT[30])); - // reaction 385: c4h8-1 + o => c3h6 + ch2o - k_f = 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); - qf[387] *= k_f; - qr[387] *= k_f * exp(-(g_RT[2] - g_RT[13] - g_RT[26] + g_RT[30])); - // reaction 386: c3h6 + ch2o => c4h8-1 + o - k_f = 0.2 * exp((2.34) * logT - (40398.2339308029) * invT); - qf[388] *= k_f; - qr[388] *= k_f * exp(-(-g_RT[2] + g_RT[13] + g_RT[26] - g_RT[30])); - // reaction 387: c4h8-1 + o => c2h4 + ch3cho - k_f = 13000000 * exp(-(427.734165934012) * invT); - qf[389] *= k_f; - qr[389] *= k_f * exp(-(g_RT[2] - g_RT[16] - g_RT[24] + g_RT[30])); - // reaction 388: c2h4 + ch3cho => c4h8-1 + o - k_f = 2070000 * exp(-(42823.7382599816) * invT); - qf[390] *= k_f; - qr[390] *= k_f * exp(-(-g_RT[2] + g_RT[16] + g_RT[24] - g_RT[30])); - // reaction 389: c4h8-1 + o => c2h5 + ch3co - k_f = 13000000 * exp(-(427.734165934012) * invT); - qf[391] *= k_f; - qr[391] *= k_f * exp(-(g_RT[2] - g_RT[17] - g_RT[22] + g_RT[30])); - // reaction 390: c2h5 + ch3co => c4h8-1 + o - k_f = 2350000 * exp(-(19197.7158004501) * invT); - qf[392] *= k_f; - qr[392] *= k_f * exp(-(-g_RT[2] + g_RT[17] + g_RT[22] - g_RT[30])); - // reaction 391: c4h8-1 + oh => c2h5 + ch3cho - k_f = 1000000; - qf[393] *= k_f; - qr[393] *= k_f * exp(-(g_RT[4] - g_RT[17] - g_RT[24] + g_RT[30])); - // reaction 392: c2h5 + ch3cho => c4h8-1 + oh - k_f = 9330000 * exp(-(10029.1081494881) * invT); - qf[394] *= k_f; - qr[394] *= k_f * exp(-(-g_RT[4] + g_RT[17] + g_RT[24] - g_RT[30])); - // reaction 393: c4h8-1 + oh => c2h6 + ch3co - k_f = 500000; - qf[395] *= k_f; - qr[395] *= k_f * exp(-(g_RT[4] - g_RT[15] - g_RT[22] + g_RT[30])); - // reaction 394: c2h6 + ch3co => c4h8-1 + oh - k_f = 9830000 * exp(-(16319.3164720471) * invT); - qf[396] *= k_f; - qr[396] *= k_f * exp(-(-g_RT[4] + g_RT[15] + g_RT[22] - g_RT[30])); - // reaction 395: c4h8-1 + o => c2h5co + ch3 - k_f = 13000000 * exp(-(427.734165934012) * invT); - qf[397] *= k_f; - qr[397] *= k_f * exp(-(g_RT[2] - g_RT[9] + g_RT[30] - g_RT[34])); - // reaction 396: c2h5co + ch3 => c4h8-1 + o - k_f = 480000 * exp(-(16379.7024719436) * invT); - qf[398] *= k_f; - qr[398] *= k_f * exp(-(-g_RT[2] + g_RT[9] - g_RT[30] + g_RT[34])); - // reaction 397: c4h8-1 + oh => c2h5cho + ch3 - k_f = 1000000; - qf[399] *= k_f; - qr[399] *= k_f * exp(-(g_RT[4] - g_RT[9] + g_RT[30] - g_RT[33])); - // reaction 398: c2h5cho + ch3 => c4h8-1 + oh - k_f = 49500 * exp(-(8524.49031873195) * invT); - qf[400] *= k_f; - qr[400] *= k_f * exp(-(-g_RT[4] + g_RT[9] - g_RT[30] + g_RT[33])); - // reaction 399: c4h8-1 + oh => c2h5co + ch4 - k_f = 500000; - qf[401] *= k_f; - qr[401] *= k_f * exp(-(g_RT[4] - g_RT[10] + g_RT[30] - g_RT[34])); - // reaction 400: c2h5co + ch4 => c4h8-1 + oh - k_f = 22000000 * exp(-(17245.2351371277) * invT); - qf[402] *= k_f; - qr[402] *= k_f * exp(-(-g_RT[4] + g_RT[10] - g_RT[30] + g_RT[34])); - // reaction 401: c4h8-1 + ch3o2 => c4h7 + ch3o2h - k_f = 1400000 * exp(-(7497.92832049032) * invT); - qf[403] *= k_f; - qr[403] *= k_f * exp(-(-g_RT[29] + g_RT[30] + g_RT[38] - g_RT[39])); - // reaction 402: c4h7 + ch3o2h => c4h8-1 + ch3o2 - k_f = 316000 * exp(-(6541.81665546136) * invT); - qf[404] *= k_f; - qr[404] *= k_f * exp(-(g_RT[29] - g_RT[30] - g_RT[38] + g_RT[39])); - // reaction 403: c4h8ooh1-3o2 => c4h8ooh1-3 + o2 - k_f = 5.601e+22 * exp((-2.23) * logT - (19102.1046339472) * invT); - qf[405] *= k_f; - qr[405] *= k_f * exp(-(-g_RT[3] + g_RT[44] - g_RT[45])) * (refCinv); - // reaction 404: c4h8ooh1-3 + o2 => c4h8ooh1-3o2 - k_f = 7540000; - qf[406] *= k_f; - qr[406] *= k_f * exp(-(g_RT[3] - g_RT[44] + g_RT[45])) * (refC); - // reaction 405: c4h8ooh1-3o2 => nc4ket13 + oh - k_f = 25000000000 * exp(-(10768.836648221) * invT); - qf[407] *= k_f; - qr[407] *= k_f * exp(-(-g_RT[4] + g_RT[44] - g_RT[51])) * (refCinv); - // reaction 406: nc4ket13 + oh => c4h8ooh1-3o2 - k_f = 0.006893 * exp((1.3) * logT - (22493.784961471) * invT); - qf[408] *= k_f; - qr[408] *= k_f * exp(-(g_RT[4] - g_RT[44] + g_RT[51])) * (refC); - // reaction 407: c4h8ooh1-3 => c3h6 + ch2o + oh - k_f = 66370000000000 * exp((-0.16) * logT - (15046.1783075611) * invT); - qf[409] *= k_f; - qr[409] *= k_f * exp(-(-g_RT[4] - g_RT[13] - g_RT[26] + g_RT[45])) * - ((refCinv * refCinv)); - // reaction 408: pc4h9o2 => c4h8ooh1-3 - k_f = 25000000000 * exp(-(10492.0674820284) * invT); - qf[410] *= k_f; - qr[410] *= k_f * exp(-(-g_RT[45] + g_RT[46])); - // reaction 409: c4h8ooh1-3 => pc4h9o2 - k_f = 3231000000 * exp((-0.14) * logT - (3960.81837654895) * invT); - qf[411] *= k_f; - qr[411] *= k_f * exp(-(g_RT[45] - g_RT[46])); - // reaction 410: c2h5cho + ch3o2 => c2h5co + ch3o2h - k_f = 3010000 * exp(-(5998.34265639226) * invT); - qf[412] *= k_f; - qr[412] *= k_f * exp(-(g_RT[33] - g_RT[34] + g_RT[38] - g_RT[39])); - // reaction 411: c2h5co + ch3o2h => c2h5cho + ch3o2 - k_f = 23580000 * exp((-0.51) * logT - (4520.3953089238) * invT); - qf[413] *= k_f; - qr[413] *= k_f * exp(-(-g_RT[33] + g_RT[34] - g_RT[38] + g_RT[39])); - // reaction 412: c2h5cho + c4h7 => c2h5co + c4h8-1 - k_f = 1700000 * exp(-(4247.14865939183) * invT); - qf[414] *= k_f; - qr[414] *= k_f * exp(-(g_RT[29] - g_RT[30] + g_RT[33] - g_RT[34])); - // reaction 413: c2h5co + c4h8-1 => c2h5cho + c4h7 - k_f = 10000000 * exp(-(14090.0666425322) * invT); - qf[415] *= k_f; - qr[415] *= k_f * exp(-(-g_RT[29] + g_RT[30] - g_RT[33] + g_RT[34])); - // reaction 414: c3h4-a + ho2 => c2h4 + co + oh - k_f = 1000000 * exp(-(7045.03332126608) * invT); - qf[416] *= k_f; - qr[416] *= k_f * exp(-(-g_RT[4] - g_RT[6] + g_RT[11] - g_RT[16] + g_RT[25])) * - (refCinv); - // reaction 415: c2h4 + co + oh => c3h4-a + ho2 - k_f = 1e-12; - qf[417] *= k_f; - qr[417] *= - k_f * exp(-(g_RT[4] + g_RT[6] - g_RT[11] + g_RT[16] - g_RT[25])) * (refC); - // reaction 416: c3h4-a + ho2 => c3h3 + h2o2 - k_f = 30000000 * exp(-(7045.03332126608) * invT); - qf[418] *= k_f; - qr[418] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[25] - g_RT[48])); - // reaction 417: c3h3 + h2o2 => c3h4-a + ho2 - k_f = 15510000000 * exp((-1.38) * logT - (22141.5332954077) * invT); - qf[419] *= k_f; - qr[419] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[25] + g_RT[48])); - // reaction 418: c3h6 + o2 => c3h5-a + ho2 - k_f = 4000000 * exp(-(20078.3449656083) * invT); - qf[420] *= k_f; - qr[420] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[26] - g_RT[47])); - // reaction 419: c3h5-a + ho2 => c3h6 + o2 - k_f = 33320 * exp((0.34) * logT - (-279.788466187424) * invT); - qf[421] *= k_f; - qr[421] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[26] + g_RT[47])); - // reaction 420: c3h6 + ch3 => c3h5-a + ch4 - k_f = 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - qf[422] *= k_f; - qr[422] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[26] - g_RT[47])); - // reaction 421: c3h5-a + ch4 => c3h6 + ch3 - k_f = 2.647e-05 * exp((3.51) * logT - (11664.5623133534) * invT); - qf[423] *= k_f; - qr[423] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[26] + g_RT[47])); - // reaction 422: c2h5 + c3h6 => c2h6 + c3h5-a - k_f = 100000 * exp(-(4931.52332488625) * invT); - qf[424] *= k_f; - qr[424] *= k_f * exp(-(-g_RT[15] + g_RT[17] + g_RT[26] - g_RT[47])); - // reaction 423: c2h6 + c3h5-a => c2h5 + c3h6 - k_f = 0.5369 * exp((1.33) * logT - (8272.88198582959) * invT); - qf[425] *= k_f; - qr[425] *= k_f * exp(-(g_RT[15] - g_RT[17] - g_RT[26] + g_RT[47])); - // reaction 424: c3h5-a + ho2 => c2h3 + ch2o + oh - k_f = 1e-24; - qf[426] *= k_f; - qr[426] *= k_f * - exp(-(-g_RT[4] + g_RT[11] - g_RT[13] - g_RT[19] + g_RT[47])) * - (refCinv); - // reaction 425: c2h3 + ch2o + oh => c3h5-a + ho2 - k_f = 1e-42; - qf[427] *= k_f; - qr[427] *= - k_f * exp(-(g_RT[4] - g_RT[11] + g_RT[13] + g_RT[19] - g_RT[47])) * (refC); - // reaction 426: c3h5-a + h => c3h4-a + h2 - k_f = 18100000; - qf[428] *= k_f; - qr[428] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[25] + g_RT[47])); - // reaction 427: c3h4-a + h2 => c3h5-a + h - k_f = 12300000 * exp((0.12) * logT - (23766.9231259569) * invT); - qf[429] *= k_f; - qr[429] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[25] - g_RT[47])); - // reaction 428: c3h5-a + ch3 => c3h4-a + ch4 - k_f = 100000; - qf[430] *= k_f; - qr[430] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[25] + g_RT[47])); - // reaction 429: c3h4-a + ch4 => c3h5-a + ch3 - k_f = 4921000 * exp((0.05) * logT - (24043.6922921495) * invT); - qf[431] *= k_f; - qr[431] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[25] - g_RT[47])); - // reaction 430: c2h5 + c3h5-a => c2h6 + c3h4-a - k_f = 400000; - qf[432] *= k_f; - qr[432] *= k_f * exp(-(-g_RT[15] + g_RT[17] - g_RT[25] + g_RT[47])); - // reaction 431: c2h6 + c3h4-a => c2h5 + c3h5-a - k_f = 1802000 * exp((0.05) * logT - (20294.7281319043) * invT); - qf[433] *= k_f; - qr[433] *= k_f * exp(-(g_RT[15] - g_RT[17] + g_RT[25] - g_RT[47])); - // reaction 432: c2h5 + c3h5-a => c2h4 + c3h6 - k_f = 400000; - qf[434] *= k_f; - qr[434] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[26] + g_RT[47])); - // reaction 433: c2h4 + c3h6 => c2h5 + c3h5-a - k_f = 69370000000 * exp((-1.33) * logT - (26569.8399544892) * invT); - qf[435] *= k_f; - qr[435] *= k_f * exp(-(g_RT[16] - g_RT[17] + g_RT[26] - g_RT[47])); - // reaction 434: c2h3 + c3h5-a => c2h4 + c3h4-a - k_f = 1000000; - qf[436] *= k_f; - qr[436] *= k_f * exp(-(-g_RT[16] + g_RT[19] - g_RT[25] + g_RT[47])); - // reaction 435: c2h4 + c3h4-a => c2h3 + c3h5-a - k_f = 16240000 * exp((0.05) * logT - (24250.0111251294) * invT); - qf[437] *= k_f; - qr[437] *= k_f * exp(-(g_RT[16] - g_RT[19] + g_RT[25] - g_RT[47])); - // reaction 436: c3h4-a + c3h6 => 2 c3h5-a - k_f = 839100000000 * exp((-1.29) * logT - (16953.369470961) * invT); - qf[438] *= k_f; - qr[438] *= k_f * exp(-(g_RT[25] + g_RT[26] - 2.000000 * g_RT[47])); - // reaction 437: 2 c3h5-a => c3h4-a + c3h6 - k_f = 1000000; - qf[439] *= k_f; - qr[439] *= k_f * exp(-(-g_RT[25] - g_RT[26] + 2.000000 * g_RT[47])); - // reaction 438: c3h5-a + o2 => c2h3cho + oh - k_f = 24700000 * exp((-0.44) * logT - (11584.0476468246) * invT); - qf[440] *= k_f; - qr[440] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[41] + g_RT[47])); - // reaction 439: c2h3cho + oh => c3h5-a + o2 - k_f = 190300000 * exp((-0.8) * logT - (37680.8639354574) * invT); - qf[441] *= k_f; - qr[441] *= k_f * exp(-(-g_RT[3] + g_RT[4] + g_RT[41] - g_RT[47])); - // reaction 440: c3h4-a + M => c3h3 + h + M - k_f = 114300000000 * exp(-(35225.1666063304) * invT); - Corr = mixture; - qf[31] *= Corr * k_f; - qr[31] *= Corr * k_f * exp(-(-g_RT[0] + g_RT[25] - g_RT[48])) * (refCinv); - // reaction 441: c3h3 + h + M => c3h4-a + M - k_f = 1798 * exp((-0.38) * logT - (5339.12882418808) * invT); - Corr = mixture; - qf[32] *= Corr * k_f; - qr[32] *= Corr * k_f * exp(-(g_RT[0] - g_RT[25] + g_RT[48])) * (refC); - // reaction 442: c3h4-a + o2 => c3h3 + ho2 - k_f = 40000000 * exp(-(19705.9646329128) * invT); - qf[442] *= k_f; - qr[442] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[25] - g_RT[48])); - // reaction 443: c3h3 + ho2 => c3h4-a + o2 - k_f = 117500 * exp((0.3) * logT - (19.1222333005793) * invT); - qf[443] *= k_f; - qr[443] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[25] + g_RT[48])); - // reaction 444: c3h3 + h => c3h2 + h2 - k_f = 50000000; - qf[444] *= k_f; - qr[444] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[48] - g_RT[49])); - // reaction 445: c3h2 + h2 => c3h3 + h - k_f = 38530 * exp((0.38) * logT - (2314.79666270171) * invT); - qf[445] *= k_f; - qr[445] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[48] + g_RT[49])); - // reaction 446: c3h4-a + oh => c3h3 + h2o - k_f = 10 * exp((2) * logT - (503.21666580472) * invT); - qf[446] *= k_f; - qr[446] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[25] - g_RT[48])); - // reaction 447: c3h3 + h2o => c3h4-a + oh - k_f = 7.003 * exp((1.97) * logT - (17371.0393035789) * invT); - qf[447] *= k_f; - qr[447] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[25] + g_RT[48])); - // reaction 448: c3h4-a + o => c2h4 + co - k_f = 7800000 * exp(-(805.146665287552) * invT); - qf[448] *= k_f; - qr[448] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[16] + g_RT[25])); - // reaction 449: c2h4 + co => c3h4-a + o - k_f = 82800000 * exp((-0.21) * logT - (62801.439892429) * invT); - qf[449] *= k_f; - qr[449] *= k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[16] - g_RT[25])); - // reaction 450: c3h2 + oh => c2h2 + hco - k_f = 50000000; - qf[450] *= k_f; - qr[450] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[18] + g_RT[49])); - // reaction 451: c2h2 + hco => c3h2 + oh - k_f = 290700000000000 * exp((-1.39) * logT - (39512.5725989866) * invT); - qf[451] *= k_f; - qr[451] *= k_f * exp(-(-g_RT[4] + g_RT[7] + g_RT[18] - g_RT[49])); - // reaction 452: c3h5-a => c3h4-a + h - k_f = 6.663e+15 * exp((-0.43) * logT - (31813.3576121744) * invT); - qf[452] *= k_f; - qr[452] *= k_f * exp(-(-g_RT[0] - g_RT[25] + g_RT[47])) * (refCinv); - // reaction 453: c3h4-a + h => c3h5-a - k_f = 240000 * exp((0.69) * logT - (1513.17251407479) * invT); - qf[453] *= k_f; - qr[453] *= k_f * exp(-(g_RT[0] + g_RT[25] - g_RT[47])) * (refC); - // reaction 454: c3h4-a + h => c3h3 + h2 - k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); - qf[454] *= k_f; - qr[454] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[25] - g_RT[48])); - // reaction 455: c3h3 + h2 => c3h4-a + h - k_f = 3.235 * exp((1.97) * logT - (11755.1413131983) * invT); - qf[455] *= k_f; - qr[455] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[25] + g_RT[48])); - // reaction 456: c3h4-a + ch3 => c3h3 + ch4 - k_f = 3.67e-08 * exp((4.01) * logT - (3436.96982744624) * invT); - qf[456] *= k_f; - qr[456] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[25] - g_RT[48])); - // reaction 457: c3h3 + ch4 => c3h4-a + ch3 - k_f = 1.551e-07 * exp((3.98) * logT - (12917.5718112072) * invT); - qf[457] *= k_f; - qr[457] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[25] + g_RT[48])); - // reaction 458: c3h4-a + c3h5-a => c3h3 + c3h6 - k_f = 200000 * exp(-(3874.76832669634) * invT); - qf[458] *= k_f; - qr[458] *= k_f * exp(-(g_RT[25] - g_RT[26] + g_RT[47] - g_RT[48])); - // reaction 459: c3h3 + c3h6 => c3h4-a + c3h5-a - k_f = 26440000000000 * exp((-2.71) * logT - (21205.5502970109) * invT); - qf[459] *= k_f; - qr[459] *= k_f * exp(-(-g_RT[25] + g_RT[26] - g_RT[47] + g_RT[48])); - // reaction 460: c3h3 + oh => c3h2 + h2o - k_f = 10000000; - qf[460] *= k_f; - qr[460] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[48] - g_RT[49])); - // reaction 461: c3h2 + h2o => c3h3 + oh - k_f = 1343000000 * exp(-(7890.437319818) * invT); - qf[461] *= k_f; - qr[461] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[48] + g_RT[49])); - // reaction 462: c3h3 + o2 => ch2co + hco - k_f = 30100 * exp(-(1444.23183085955) * invT); - qf[462] *= k_f; - qr[462] *= k_f * exp(-(g_RT[3] - g_RT[7] - g_RT[20] + g_RT[48])); - // reaction 463: ch2co + hco => c3h3 + o2 - k_f = 488100 * exp(-(29926.2951154067) * invT); - qf[463] *= k_f; - qr[463] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[20] - g_RT[48])); - // reaction 464: pc4h9o2 => o2 + pc4h9 - k_f = 6.155e+19 * exp((-1.38) * logT - (17869.2238027256) * invT); - qf[464] *= k_f; - qr[464] *= k_f * exp(-(-g_RT[3] - g_RT[31] + g_RT[46])) * (refCinv); - // reaction 465: o2 + pc4h9 => pc4h9o2 - k_f = 4520000; - qf[465] *= k_f; - qr[465] *= k_f * exp(-(g_RT[3] + g_RT[31] - g_RT[46])) * (refC); - // reaction 466: ch2cho => ch2co + h - k_f = 3.094e+15 * exp((-0.26) * logT - (25573.4709561959) * invT); - qf[466] *= k_f; - qr[466] *= k_f * exp(-(-g_RT[0] - g_RT[20] + g_RT[23])) * (refCinv); - // reaction 467: ch2co + h => ch2cho - k_f = 50000000 * exp(-(6189.56498939805) * invT); - qf[467] *= k_f; - qr[467] *= k_f * exp(-(g_RT[0] + g_RT[20] - g_RT[23])) * (refC); - // reaction 468: ch2cho + o2 => ch2o + co + oh - k_f = 20000000 * exp(-(2113.50999637982) * invT); - qf[468] *= k_f; - qr[468] *= - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[6] - g_RT[13] + g_RT[23])) * (refCinv); - // reaction 469: nc4ket13 => ch2cho + ch3cho + oh - k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - qf[469] *= k_f; - qr[469] *= k_f * exp(-(-g_RT[4] - g_RT[23] - g_RT[24] + g_RT[51])) * - ((refCinv * refCinv)); - // reaction 470: c3h5-a + o2 => c3h4-a + ho2 - k_f = 2.18e+15 * exp((-2.85) * logT - (15478.9446401532) * invT); - qf[470] *= k_f; - qr[470] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[25] + g_RT[47])); - // reaction 471: c3h4-a + ho2 => c3h5-a + o2 - k_f = 26900000000000 * exp((-2.4) * logT - (10315.9416489968) * invT); - qf[471] *= k_f; - qr[471] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[25] - g_RT[47])); - // reaction 472: c3h5-a + o2 => ch2cho + ch2o - k_f = 7140000000 * exp((-1.21) * logT - (10592.7108151893) * invT); - qf[472] *= k_f; - qr[472] *= k_f * exp(-(g_RT[3] - g_RT[13] - g_RT[23] + g_RT[47])); - // reaction 473: ch2cho + ch2o => c3h5-a + o2 - k_f = 49440000000 * exp((-1.4) * logT - (44595.0609236143) * invT); - qf[473] *= k_f; - qr[473] *= k_f * exp(-(-g_RT[3] + g_RT[13] + g_RT[23] - g_RT[47])); - // reaction 474: c3h5-a + o2 => c2h2 + ch2o + oh - k_f = 9.72e+23 * exp((-5.71) * logT - (10793.9974815112) * invT); - qf[474] *= k_f; - qr[474] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[13] - g_RT[18] + g_RT[47])) * - (refCinv); - // reaction 475: hcco + o2 => co2 + hco - k_f = 240000 * exp(-(-429.747032597231) * invT); - qf[475] *= k_f; - qr[475] *= k_f * exp(-(g_RT[3] - g_RT[7] - g_RT[8] + g_RT[21])); - // reaction 476: co2 + hco => hcco + o2 - k_f = 147400000 * exp(-(67229.7465515105) * invT); - qf[476] *= k_f; - qr[476] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[8] - g_RT[21])); - // reaction 477: ch3 + o2 => ch2o + oh - k_f = 747000 * exp(-(7170.83748771726) * invT); - qf[477] *= k_f; - qr[477] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[9] - g_RT[13])); - // reaction 478: ch2o + oh => ch3 + o2 - k_f = 777800 * exp(-(34102.9934415859) * invT); - qf[478] *= k_f; - qr[478] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[9] + g_RT[13])); - // reaction 479: c2h4 + h2 => 2 ch3 - k_f = 3767000 * exp((0.83) * logT - (42627.4837603178) * invT); - qf[479] *= k_f; - qr[479] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[9] + g_RT[16])); - // reaction 480: 2 ch3 => c2h4 + h2 - k_f = 100000000 * exp(-(16102.933305751) * invT); - qf[480] *= k_f; - qr[480] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[9] - g_RT[16])); - // reaction 481: nc3h7cho + o2 => ho2 + nc3h7co - k_f = 20000000 * exp((0.5) * logT - (21235.7432969592) * invT); - qf[481] *= k_f; - qr[481] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[52] - g_RT[53])); - // reaction 482: ho2 + nc3h7co => nc3h7cho + o2 - k_f = 10 * exp((0.5) * logT - (2012.86666321888) * invT); - qf[482] *= k_f; - qr[482] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[52] + g_RT[53])); - // reaction 483: nc3h7cho + oh => h2o + nc3h7co - k_f = 26900 * exp((0.76) * logT - (-171.093666373605) * invT); - qf[483] *= k_f; - qr[483] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[52] - g_RT[53])); - // reaction 484: h2o + nc3h7co => nc3h7cho + oh - k_f = 18520 * exp((0.75) * logT - (15710.4243064233) * invT); - qf[484] *= k_f; - qr[484] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[52] + g_RT[53])); - // reaction 485: h + nc3h7cho => h2 + nc3h7co - k_f = 40000000 * exp(-(2113.50999637982) * invT); - qf[485] *= k_f; - qr[485] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[52] - g_RT[53])); - // reaction 486: h2 + nc3h7co => h + nc3h7cho - k_f = 18000000 * exp(-(12077.1999793133) * invT); - qf[486] *= k_f; - qr[486] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[52] + g_RT[53])); - // reaction 487: nc3h7cho + o => nc3h7co + oh - k_f = 5000000 * exp(-(900.757831790448) * invT); - qf[487] *= k_f; - qr[487] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[52] - g_RT[53])); - // reaction 488: nc3h7co + oh => nc3h7cho + o - k_f = 1000000 * exp(-(9561.11665028967) * invT); - qf[488] *= k_f; - qr[488] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[52] + g_RT[53])); - // reaction 489: ho2 + nc3h7cho => h2o2 + nc3h7co - k_f = 2800000 * exp(-(6843.74665494419) * invT); - qf[489] *= k_f; - qr[489] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[52] - g_RT[53])); - // reaction 490: h2o2 + nc3h7co => ho2 + nc3h7cho - k_f = 1000000 * exp(-(5032.1666580472) * invT); - qf[490] *= k_f; - qr[490] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[52] + g_RT[53])); - // reaction 491: ch3 + nc3h7cho => ch4 + nc3h7co - k_f = 1700000 * exp(-(4247.14865939183) * invT); - qf[491] *= k_f; - qr[491] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[52] - g_RT[53])); - // reaction 492: ch4 + nc3h7co => ch3 + nc3h7cho - k_f = 15000000 * exp(-(14090.0666425322) * invT); - qf[492] *= k_f; - qr[492] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[52] + g_RT[53])); - // reaction 493: ch3o2 + nc3h7cho => ch3o2h + nc3h7co - k_f = 1000000 * exp(-(4780.55832514484) * invT); - qf[493] *= k_f; - qr[493] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[52] - g_RT[53])); - // reaction 494: ch3o2h + nc3h7co => ch3o2 + nc3h7cho - k_f = 25000 * exp(-(5032.1666580472) * invT); - qf[494] *= k_f; - qr[494] *= k_f * exp(-(-g_RT[38] + g_RT[39] - g_RT[52] + g_RT[53])); - // reaction 495: nc3h7co => co + nc3h7 - k_f = 5.325e+15 * exp((-0.86) * logT - (6743.10332178324) * invT); - qf[495] *= k_f; - qr[495] *= k_f * exp(-(-g_RT[6] - g_RT[28] + g_RT[53])) * (refCinv); - // reaction 496: co + nc3h7 => nc3h7co - k_f = 150000 * exp(-(2415.43999586265) * invT); - qf[496] *= k_f; - qr[496] *= k_f * exp(-(g_RT[6] + g_RT[28] - g_RT[53])) * (refC); - // reaction 497: c2h5coch2 => c2h5 + ch2co - k_f = 15700000000000 * exp(-(15096.4999741416) * invT); - qf[497] *= k_f; - qr[497] *= k_f * exp(-(-g_RT[17] - g_RT[20] + g_RT[54])) * (refCinv); - // reaction 498: c2h5 + ch2co => c2h5coch2 - k_f = 211000 * exp(-(3698.64249366469) * invT); - qf[498] *= k_f; - qr[498] *= k_f * exp(-(g_RT[17] + g_RT[20] - g_RT[54])) * (refC); - // reaction 499: nc3h7coch2 => ch2co + nc3h7 - k_f = 1.226e+18 * exp((-1.4) * logT - (21864.7641292151) * invT); - qf[499] *= k_f; - qr[499] *= k_f * exp(-(-g_RT[20] - g_RT[28] + g_RT[55])) * (refCinv); - // reaction 500: ch2co + nc3h7 => nc3h7coch2 - k_f = 100000 * exp(-(5837.31332333475) * invT); - qf[500] *= k_f; - qr[500] *= k_f * exp(-(g_RT[20] + g_RT[28] - g_RT[55])) * (refC); - // reaction 501: nc4h9cho + o2 => ho2 + nc4h9co - k_f = 20000000 * exp((0.5) * logT - (21235.7432969592) * invT); - qf[501] *= k_f; - qr[501] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[56] - g_RT[57])); - // reaction 502: ho2 + nc4h9co => nc4h9cho + o2 - k_f = 10 * exp(-(20128.6666321888) * invT); - qf[502] *= k_f; - qr[502] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[56] + g_RT[57])); - // reaction 503: nc4h9cho + oh => h2o + nc4h9co - k_f = 26900 * exp((0.76) * logT - (-171.093666373605) * invT); - qf[503] *= k_f; - qr[503] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[56] - g_RT[57])); - // reaction 504: h2o + nc4h9co => nc4h9cho + oh - k_f = 21430 * exp((0.73) * logT - (15720.4886397394) * invT); - qf[504] *= k_f; - qr[504] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[56] + g_RT[57])); - // reaction 505: h + nc4h9cho => h2 + nc4h9co - k_f = 40000000 * exp(-(2113.50999637982) * invT); - qf[505] *= k_f; - qr[505] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[56] - g_RT[57])); - // reaction 506: h2 + nc4h9co => h + nc4h9cho - k_f = 18000000 * exp(-(12077.1999793133) * invT); - qf[506] *= k_f; - qr[506] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[56] + g_RT[57])); - // reaction 507: nc4h9cho + o => nc4h9co + oh - k_f = 5000000 * exp(-(900.757831790448) * invT); - qf[507] *= k_f; - qr[507] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[56] - g_RT[57])); - // reaction 508: nc4h9co + oh => nc4h9cho + o - k_f = 1000000 * exp(-(9561.11665028967) * invT); - qf[508] *= k_f; - qr[508] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[56] + g_RT[57])); - // reaction 509: ho2 + nc4h9cho => h2o2 + nc4h9co - k_f = 2800000 * exp(-(6843.74665494419) * invT); - qf[509] *= k_f; - qr[509] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[56] - g_RT[57])); - // reaction 510: h2o2 + nc4h9co => ho2 + nc4h9cho - k_f = 1000000 * exp(-(5032.1666580472) * invT); - qf[510] *= k_f; - qr[510] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[56] + g_RT[57])); - // reaction 511: ch3 + nc4h9cho => ch4 + nc4h9co - k_f = 1700000 * exp(-(4247.14865939183) * invT); - qf[511] *= k_f; - qr[511] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[56] - g_RT[57])); - // reaction 512: ch4 + nc4h9co => ch3 + nc4h9cho - k_f = 15000000 * exp(-(14090.0666425322) * invT); - qf[512] *= k_f; - qr[512] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[56] + g_RT[57])); - // reaction 513: ch3o2 + nc4h9cho => ch3o2h + nc4h9co - k_f = 1000000 * exp(-(4780.55832514484) * invT); - qf[513] *= k_f; - qr[513] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[56] - g_RT[57])); - // reaction 514: ch3o2h + nc4h9co => ch3o2 + nc4h9cho - k_f = 25000 * exp(-(5032.1666580472) * invT); - qf[514] *= k_f; - qr[514] *= k_f * exp(-(-g_RT[38] + g_RT[39] - g_RT[56] + g_RT[57])); - // reaction 515: nc4h9co => co + pc4h9 - k_f = 100000000000 * exp(-(4830.87999172531) * invT); - qf[515] *= k_f; - qr[515] *= k_f * exp(-(-g_RT[6] - g_RT[31] + g_RT[57])) * (refCinv); - // reaction 516: co + pc4h9 => nc4h9co - k_f = 100000; - qf[516] *= k_f; - qr[516] *= k_f * exp(-(g_RT[6] + g_RT[31] - g_RT[57])) * (refC); - // reaction 517: ch2(s) + ch4 => 2 ch3 - k_f = 40000000; - qf[517] *= k_f; - qr[517] *= k_f * exp(-(-2.000000 * g_RT[9] + g_RT[10] + g_RT[50])); - // reaction 518: 2 ch3 => ch2(s) + ch4 - k_f = 5429000000 * exp((-0.89) * logT - (7875.34081984386) * invT); - qf[518] *= k_f; - qr[518] *= k_f * exp(-(2.000000 * g_RT[9] - g_RT[10] - g_RT[50])); - // reaction 519: c2h6 + ch2(s) => c2h5 + ch3 - k_f = 120000000; - qf[519] *= k_f; - qr[519] *= k_f * exp(-(-g_RT[9] + g_RT[15] - g_RT[17] + g_RT[50])); - // reaction 520: c2h5 + ch3 => c2h6 + ch2(s) - k_f = 104100000 * exp((-0.33) * logT - (9973.75431624954) * invT); - qf[520] *= k_f; - qr[520] *= k_f * exp(-(g_RT[9] - g_RT[15] + g_RT[17] - g_RT[50])); - // reaction 521: ch2(s) + o2 => co + h + oh - k_f = 70000000; - qf[521] *= k_f; - qr[521] *= - k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[4] - g_RT[6] + g_RT[50])) * (refCinv); - // reaction 522: ch2(s) + h2 => ch3 + h - k_f = 70000000; - qf[522] *= k_f; - qr[522] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[50])); - // reaction 523: ch3 + h => ch2(s) + h2 - k_f = 248200000000 * exp((-0.89) * logT - (8116.88481943013) * invT); - qf[523] *= k_f; - qr[523] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[9] - g_RT[50])); - // reaction 524: ch2(s) + o => co + 2 h - k_f = 30000000; - qf[524] *= k_f; - qr[524] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] - g_RT[6] + g_RT[50])) * - (refCinv); - // reaction 525: ch2(s) + oh => ch2o + h - k_f = 30000000; - qf[525] *= k_f; - qr[525] *= k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[13] + g_RT[50])); - // reaction 526: ch2o + h => ch2(s) + oh - k_f = 3194000000000 * exp((-0.89) * logT - (44212.6162576027) * invT); - qf[526] *= k_f; - qr[526] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[13] - g_RT[50])); - // reaction 527: ch2(s) + co2 => ch2o + co - k_f = 3000000; - qf[527] *= k_f; - qr[527] *= k_f * exp(-(-g_RT[6] + g_RT[8] - g_RT[13] + g_RT[50])); - // reaction 528: ch2o + co => ch2(s) + co2 - k_f = 2852000000 * exp((-0.89) * logT - (32970.7559435252) * invT); - qf[528] *= k_f; - qr[528] *= k_f * exp(-(g_RT[6] - g_RT[8] + g_RT[13] - g_RT[50])); - // reaction 529: ch2(s) + ch3 => c2h4 + h - k_f = 20000000; - qf[529] *= k_f; - qr[529] *= k_f * exp(-(-g_RT[0] + g_RT[9] - g_RT[16] + g_RT[50])); - // reaction 530: c2h4 + h => ch2(s) + ch3 - k_f = 2671000000 * exp((-0.06) * logT - (34641.4352739969) * invT); - qf[530] *= k_f; - qr[530] *= k_f * exp(-(g_RT[0] - g_RT[9] + g_RT[16] - g_RT[50])); - // reaction 531: ch2(s) + ch2co => c2h4 + co - k_f = 160000000; - qf[531] *= k_f; - qr[531] *= k_f * exp(-(-g_RT[6] - g_RT[16] + g_RT[20] + g_RT[50])); - // reaction 532: c2h4 + co => ch2(s) + ch2co - k_f = 4596000000 * exp((-0.06) * logT - (53139.6799089784) * invT); - qf[532] *= k_f; - qr[532] *= k_f * exp(-(g_RT[6] + g_RT[16] - g_RT[20] - g_RT[50])); - // reaction 533: nc7h16 => c7h15-1 + h - k_f = 1.34e+88 * exp((-21.17) * logT - (71859.339876914) * invT); - qf[533] *= k_f; - qr[533] *= k_f * exp(-(-g_RT[0] + g_RT[58] - g_RT[59])) * (refCinv); - // reaction 534: c7h15-1 + h => nc7h16 - k_f = 3.374e+76 * exp((-20.22) * logT - (19932.4121325249) * invT); - qf[534] *= k_f; - qr[534] *= k_f * exp(-(g_RT[0] - g_RT[58] + g_RT[59])) * (refC); - // reaction 535: nc7h16 => c7h15-2 + h - k_f = 6.5e+87 * exp((-21.01) * logT - (70198.7248797584) * invT); - qf[535] *= k_f; - qr[535] *= k_f * exp(-(-g_RT[0] + g_RT[58] - g_RT[60])) * (refCinv); - // reaction 536: c7h15-2 + h => nc7h16 - k_f = 5.207e+74 * exp((-19.67) * logT - (19570.0961331455) * invT); - qf[536] *= k_f; - qr[536] *= k_f * exp(-(g_RT[0] - g_RT[58] + g_RT[60])) * (refC); - // reaction 537: nc7h16 => c7h15-3 + h - k_f = 6.5e+87 * exp((-21.01) * logT - (70198.7248797584) * invT); - qf[537] *= k_f; - qr[537] *= k_f * exp(-(-g_RT[0] + g_RT[58] - g_RT[61])) * (refCinv); - // reaction 538: c7h15-3 + h => nc7h16 - k_f = 5.207e+74 * exp((-19.67) * logT - (19570.0961331455) * invT); - qf[538] *= k_f; - qr[538] *= k_f * exp(-(g_RT[0] - g_RT[58] + g_RT[61])) * (refC); - // reaction 539: nc7h16 => c7h15-4 + h - k_f = 3.25e+87 * exp((-21.01) * logT - (70198.7248797584) * invT); - qf[539] *= k_f; - qr[539] *= k_f * exp(-(-g_RT[0] + g_RT[58] - g_RT[62])) * (refCinv); - // reaction 540: c7h15-4 + h => nc7h16 - k_f = 5.187e+74 * exp((-19.67) * logT - (19570.0961331455) * invT); - qf[540] *= k_f; - qr[540] *= k_f * exp(-(g_RT[0] - g_RT[58] + g_RT[62])) * (refC); - // reaction 541: nc7h16 => nc3h7 + pc4h9 - k_f = 1.415e+78 * exp((-17.71) * logT - (60738.2515626297) * invT); - qf[541] *= k_f; - qr[541] *= k_f * exp(-(-g_RT[28] - g_RT[31] + g_RT[58])) * (refCinv); - // reaction 542: nc3h7 + pc4h9 => nc7h16 - k_f = 1.363e+62 * exp((-16.11) * logT - (16334.4129720212) * invT); - qf[542] *= k_f; - qr[542] *= k_f * exp(-(g_RT[28] + g_RT[31] - g_RT[58])) * (refC); - // reaction 543: h + nc7h16 => c7h15-1 + h2 - k_f = 0.188 * exp((2.75) * logT - (3160.20066125364) * invT); - qf[543] *= k_f; - qr[543] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[58] - g_RT[59])); - // reaction 544: c7h15-1 + h2 => h + nc7h16 - k_f = 0.008926 * exp((2.7) * logT - (5308.93582423979) * invT); - qf[544] *= k_f; - qr[544] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[58] + g_RT[59])); - // reaction 545: h + nc7h16 => c7h15-2 + h2 - k_f = 2.6 * exp((2.4) * logT - (2249.8817128129) * invT); - qf[545] *= k_f; - qr[545] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[58] - g_RT[60])); - // reaction 546: c7h15-2 + h2 => h + nc7h16 - k_f = 0.003928 * exp((2.74) * logT - (5666.21965696114) * invT); - qf[546] *= k_f; - qr[546] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[58] + g_RT[60])); - // reaction 547: h + nc7h16 => c7h15-3 + h2 - k_f = 2.6 * exp((2.4) * logT - (2249.8817128129) * invT); - qf[547] *= k_f; - qr[547] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[58] - g_RT[61])); - // reaction 548: c7h15-3 + h2 => h + nc7h16 - k_f = 0.003928 * exp((2.74) * logT - (5666.21965696114) * invT); - qf[548] *= k_f; - qr[548] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[58] + g_RT[61])); - // reaction 549: h + nc7h16 => c7h15-4 + h2 - k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); - qf[549] *= k_f; - qr[549] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[58] - g_RT[62])); - // reaction 550: c7h15-4 + h2 => h + nc7h16 - k_f = 0.003913 * exp((2.74) * logT - (5666.21965696114) * invT); - qf[550] *= k_f; - qr[550] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[58] + g_RT[62])); - // reaction 551: nc7h16 + o => c7h15-1 + oh - k_f = 0.193 * exp((2.68) * logT - (1869.95313013034) * invT); - qf[551] *= k_f; - qr[551] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[59])); - // reaction 552: c7h15-1 + oh => nc7h16 + o - k_f = 0.004025 * exp((2.63) * logT - (2965.45581158721) * invT); - qf[552] *= k_f; - qr[552] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[58] + g_RT[59])); - // reaction 553: nc7h16 + o => c7h15-2 + oh - k_f = 0.0954 * exp((2.71) * logT - (1059.77429818474) * invT); - qf[553] *= k_f; - qr[553] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[60])); - // reaction 554: c7h15-2 + oh => nc7h16 + o - k_f = 6.33e-05 * exp((3.05) * logT - (3420.86689414048) * invT); - qf[554] *= k_f; - qr[554] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[58] + g_RT[60])); - // reaction 555: nc7h16 + o => c7h15-3 + oh - k_f = 0.0954 * exp((2.71) * logT - (1059.77429818474) * invT); - qf[555] *= k_f; - qr[555] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[61])); - // reaction 556: c7h15-3 + oh => nc7h16 + o - k_f = 6.33e-05 * exp((3.05) * logT - (3420.86689414048) * invT); - qf[556] *= k_f; - qr[556] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[58] + g_RT[61])); - // reaction 557: nc7h16 + o => c7h15-4 + oh - k_f = 0.0477 * exp((2.71) * logT - (1059.77429818474) * invT); - qf[557] *= k_f; - qr[557] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[62])); - // reaction 558: c7h15-4 + oh => nc7h16 + o - k_f = 6.306e-05 * exp((3.05) * logT - (3420.86689414048) * invT); - qf[558] *= k_f; - qr[558] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[58] + g_RT[62])); - // reaction 559: nc7h16 + oh => c7h15-1 + h2o - k_f = 10500 * exp((0.97) * logT - (800.114498629504) * invT); - qf[559] *= k_f; - qr[559] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[59])); - // reaction 560: c7h15-1 + h2o => nc7h16 + oh - k_f = 15000 * exp((1.05) * logT - (11740.0448132241) * invT); - qf[560] *= k_f; - qr[560] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[58] + g_RT[59])); - // reaction 561: nc7h16 + oh => c7h15-2 + h2o - k_f = 94 * exp((1.61) * logT - (-17.6125833031652) * invT); - qf[561] *= k_f; - qr[561] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[60])); - // reaction 562: c7h15-2 + h2o => nc7h16 + oh - k_f = 0.6148 * exp((1.95) * logT - (11025.4771477814) * invT); - qf[562] *= k_f; - qr[562] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[58] + g_RT[60])); - // reaction 563: nc7h16 + oh => c7h15-3 + h2o - k_f = 94 * exp((1.61) * logT - (-17.6125833031652) * invT); - qf[563] *= k_f; - qr[563] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[61])); - // reaction 564: c7h15-3 + h2o => nc7h16 + oh - k_f = 0.6148 * exp((1.95) * logT - (11025.4771477814) * invT); - qf[564] *= k_f; - qr[564] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[58] + g_RT[61])); - // reaction 565: nc7h16 + oh => c7h15-4 + h2o - k_f = 47 * exp((1.61) * logT - (-17.6125833031652) * invT); - qf[565] *= k_f; - qr[565] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[62])); - // reaction 566: c7h15-4 + h2o => nc7h16 + oh - k_f = 0.6125 * exp((1.95) * logT - (11025.4771477814) * invT); - qf[566] *= k_f; - qr[566] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[58] + g_RT[62])); - // reaction 567: ho2 + nc7h16 => c7h15-1 + h2o2 - k_f = 16800000 * exp(-(10285.7486490485) * invT); - qf[567] *= k_f; - qr[567] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[58] - g_RT[59])); - // reaction 568: c7h15-1 + h2o2 => ho2 + nc7h16 - k_f = 20500000 * exp((-0.38) * logT - (4226.51677609384) * invT); - qf[568] *= k_f; - qr[568] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[58] + g_RT[59])); - // reaction 569: ho2 + nc7h16 => c7h15-2 + h2o2 - k_f = 11200000 * exp(-(8901.90281808549) * invT); - qf[569] *= k_f; - qr[569] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[58] - g_RT[60])); - // reaction 570: c7h15-2 + h2o2 => ho2 + nc7h16 - k_f = 434800 * exp((0.01) * logT - (4108.76407629554) * invT); - qf[570] *= k_f; - qr[570] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[58] + g_RT[60])); - // reaction 571: ho2 + nc7h16 => c7h15-3 + h2o2 - k_f = 11200000 * exp(-(8901.90281808549) * invT); - qf[571] *= k_f; - qr[571] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[58] - g_RT[61])); - // reaction 572: c7h15-3 + h2o2 => ho2 + nc7h16 - k_f = 434800 * exp((0.01) * logT - (4108.76407629554) * invT); - qf[572] *= k_f; - qr[572] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[58] + g_RT[61])); - // reaction 573: ho2 + nc7h16 => c7h15-4 + h2o2 - k_f = 5600000 * exp(-(8901.90281808549) * invT); - qf[573] *= k_f; - qr[573] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[58] - g_RT[62])); - // reaction 574: c7h15-4 + h2o2 => ho2 + nc7h16 - k_f = 433200 * exp((0.01) * logT - (4108.76407629554) * invT); - qf[574] *= k_f; - qr[574] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[58] + g_RT[62])); - // reaction 575: ch3 + nc7h16 => c7h15-1 + ch4 - k_f = 9.04e-07 * exp((3.65) * logT - (3600.01202716696) * invT); - qf[575] *= k_f; - qr[575] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[58] - g_RT[59])); - // reaction 576: c7h15-1 + ch4 => ch3 + nc7h16 - k_f = 1.121e-06 * exp((3.6) * logT - (5993.31048973421) * invT); - qf[576] *= k_f; - qr[576] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[58] + g_RT[59])); - // reaction 577: ch3 + nc7h16 => c7h15-2 + ch4 - k_f = 0.0541 * exp((2.26) * logT - (3666.93984371899) * invT); - qf[577] *= k_f; - qr[577] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[58] - g_RT[60])); - // reaction 578: c7h15-2 + ch4 => ch3 + nc7h16 - k_f = 0.002135 * exp((2.6) * logT - (7321.80248745867) * invT); - qf[578] *= k_f; - qr[578] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[58] + g_RT[60])); - // reaction 579: ch3 + nc7h16 => c7h15-3 + ch4 - k_f = 0.0541 * exp((2.26) * logT - (3666.93984371899) * invT); - qf[579] *= k_f; - qr[579] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[58] - g_RT[61])); - // reaction 580: c7h15-3 + ch4 => ch3 + nc7h16 - k_f = 0.002135 * exp((2.6) * logT - (7321.80248745867) * invT); - qf[580] *= k_f; - qr[580] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[58] + g_RT[61])); - // reaction 581: ch3 + nc7h16 => c7h15-4 + ch4 - k_f = 0.02705 * exp((2.26) * logT - (3666.93984371899) * invT); - qf[581] *= k_f; - qr[581] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[58] - g_RT[62])); - // reaction 582: c7h15-4 + ch4 => ch3 + nc7h16 - k_f = 0.002127 * exp((2.6) * logT - (7321.80248745867) * invT); - qf[582] *= k_f; - qr[582] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[58] + g_RT[62])); - // reaction 583: nc7h16 + o2 => c7h15-1 + ho2 - k_f = 60000000 * exp(-(26569.8399544892) * invT); - qf[583] *= k_f; - qr[583] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[58] - g_RT[59])); - // reaction 584: c7h15-1 + ho2 => nc7h16 + o2 - k_f = 51750 * exp((0.28) * logT - (-204.305966316716) * invT); - qf[584] *= k_f; - qr[584] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[58] + g_RT[59])); - // reaction 585: nc7h16 + o2 => c7h15-2 + ho2 - k_f = 40000000 * exp(-(25236.3157901067) * invT); - qf[585] *= k_f; - qr[585] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[58] - g_RT[60])); - // reaction 586: c7h15-2 + ho2 => nc7h16 + o2 - k_f = 1098 * exp((0.67) * logT - (-272.240216200353) * invT); - qf[586] *= k_f; - qr[586] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[58] + g_RT[60])); - // reaction 587: nc7h16 + o2 => c7h15-3 + ho2 - k_f = 40000000 * exp(-(25236.3157901067) * invT); - qf[587] *= k_f; - qr[587] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[58] - g_RT[61])); - // reaction 588: c7h15-3 + ho2 => nc7h16 + o2 - k_f = 1098 * exp((0.67) * logT - (-272.240216200353) * invT); - qf[588] *= k_f; - qr[588] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[58] + g_RT[61])); - // reaction 589: nc7h16 + o2 => c7h15-4 + ho2 - k_f = 20000000 * exp(-(25236.3157901067) * invT); - qf[589] *= k_f; - qr[589] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[58] - g_RT[62])); - // reaction 590: c7h15-4 + ho2 => nc7h16 + o2 - k_f = 1094 * exp((0.67) * logT - (-272.240216200353) * invT); - qf[590] *= k_f; - qr[590] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[58] + g_RT[62])); - // reaction 591: c2h5 + nc7h16 => c2h6 + c7h15-1 - k_f = 100000 * exp(-(6743.10332178324) * invT); - qf[591] *= k_f; - qr[591] *= k_f * exp(-(-g_RT[15] + g_RT[17] + g_RT[58] - g_RT[59])); - // reaction 592: c2h6 + c7h15-1 => c2h5 + nc7h16 - k_f = 320000 * exp(-(6189.56498939805) * invT); - qf[592] *= k_f; - qr[592] *= k_f * exp(-(g_RT[15] - g_RT[17] - g_RT[58] + g_RT[59])); - // reaction 593: c2h5 + nc7h16 => c2h6 + c7h15-2 - k_f = 100000 * exp(-(5233.45332436908) * invT); - qf[593] *= k_f; - qr[593] *= k_f * exp(-(-g_RT[15] + g_RT[17] + g_RT[58] - g_RT[60])); - // reaction 594: c2h6 + c7h15-2 => c2h5 + nc7h16 - k_f = 100000 * exp(-(6491.49498888088) * invT); - qf[594] *= k_f; - qr[594] *= k_f * exp(-(g_RT[15] - g_RT[17] - g_RT[58] + g_RT[60])); - // reaction 595: c2h5 + nc7h16 => c2h6 + c7h15-3 - k_f = 100000 * exp(-(5233.45332436908) * invT); - qf[595] *= k_f; - qr[595] *= k_f * exp(-(-g_RT[15] + g_RT[17] + g_RT[58] - g_RT[61])); - // reaction 596: c2h6 + c7h15-3 => c2h5 + nc7h16 - k_f = 100000 * exp(-(6491.49498888088) * invT); - qf[596] *= k_f; - qr[596] *= k_f * exp(-(g_RT[15] - g_RT[17] - g_RT[58] + g_RT[61])); - // reaction 597: c2h5 + nc7h16 => c2h6 + c7h15-4 - k_f = 50000 * exp(-(5233.45332436908) * invT); - qf[597] *= k_f; - qr[597] *= k_f * exp(-(-g_RT[15] + g_RT[17] + g_RT[58] - g_RT[62])); - // reaction 598: c2h6 + c7h15-4 => c2h5 + nc7h16 - k_f = 100000 * exp(-(6491.49498888088) * invT); - qf[598] *= k_f; - qr[598] *= k_f * exp(-(g_RT[15] - g_RT[17] - g_RT[58] + g_RT[62])); - // reaction 599: c2h3 + nc7h16 => c2h4 + c7h15-1 - k_f = 1000000 * exp(-(9057.89998448495) * invT); - qf[599] *= k_f; - qr[599] *= k_f * exp(-(-g_RT[16] + g_RT[19] + g_RT[58] - g_RT[59])); - // reaction 600: c2h4 + c7h15-1 => c2h3 + nc7h16 - k_f = 2570000 * exp(-(12781.7033114399) * invT); - qf[600] *= k_f; - qr[600] *= k_f * exp(-(g_RT[16] - g_RT[19] - g_RT[58] + g_RT[59])); - // reaction 601: c2h3 + nc7h16 => c2h4 + c7h15-2 - k_f = 800000 * exp(-(8454.03998551929) * invT); - qf[601] *= k_f; - qr[601] *= k_f * exp(-(-g_RT[16] + g_RT[19] + g_RT[58] - g_RT[60])); - // reaction 602: c2h4 + c7h15-2 => c2h3 + nc7h16 - k_f = 2000000 * exp(-(12177.8433124742) * invT); - qf[602] *= k_f; - qr[602] *= k_f * exp(-(g_RT[16] - g_RT[19] - g_RT[58] + g_RT[60])); - // reaction 603: c2h3 + nc7h16 => c2h4 + c7h15-3 - k_f = 800000 * exp(-(8454.03998551929) * invT); - qf[603] *= k_f; - qr[603] *= k_f * exp(-(-g_RT[16] + g_RT[19] + g_RT[58] - g_RT[61])); - // reaction 604: c2h4 + c7h15-3 => c2h3 + nc7h16 - k_f = 2000000 * exp(-(12177.8433124742) * invT); - qf[604] *= k_f; - qr[604] *= k_f * exp(-(g_RT[16] - g_RT[19] - g_RT[58] + g_RT[61])); - // reaction 605: c2h3 + nc7h16 => c2h4 + c7h15-4 - k_f = 400000 * exp(-(8454.03998551929) * invT); - qf[605] *= k_f; - qr[605] *= k_f * exp(-(-g_RT[16] + g_RT[19] + g_RT[58] - g_RT[62])); - // reaction 606: c2h4 + c7h15-4 => c2h3 + nc7h16 - k_f = 2000000 * exp(-(12177.8433124742) * invT); - qf[606] *= k_f; - qr[606] *= k_f * exp(-(g_RT[16] - g_RT[19] - g_RT[58] + g_RT[62])); - // reaction 607: ch3o2 + nc7h16 => c7h15-1 + ch3o2h - k_f = 12100000 * exp(-(10280.7164823904) * invT); - qf[607] *= k_f; - qr[607] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[58] - g_RT[59])); - // reaction 608: c7h15-1 + ch3o2h => ch3o2 + nc7h16 - k_f = 3600000 * exp(-(4931.52332488625) * invT); - qf[608] *= k_f; - qr[608] *= k_f * exp(-(-g_RT[38] + g_RT[39] - g_RT[58] + g_RT[59])); - // reaction 609: ch3o2 + nc7h16 => c7h15-2 + ch3o2h - k_f = 8064000 * exp(-(8906.93498474354) * invT); - qf[609] *= k_f; - qr[609] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[58] - g_RT[60])); - // reaction 610: c7h15-2 + ch3o2h => ch3o2 + nc7h16 - k_f = 237600 * exp(-(1861.90166347746) * invT); - qf[610] *= k_f; - qr[610] *= k_f * exp(-(-g_RT[38] + g_RT[39] - g_RT[58] + g_RT[60])); - // reaction 611: ch3o2 + nc7h16 => c7h15-3 + ch3o2h - k_f = 8064000 * exp(-(8906.93498474354) * invT); - qf[611] *= k_f; - qr[611] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[58] - g_RT[61])); - // reaction 612: c7h15-3 + ch3o2h => ch3o2 + nc7h16 - k_f = 237600 * exp(-(1861.90166347746) * invT); - qf[612] *= k_f; - qr[612] *= k_f * exp(-(-g_RT[38] + g_RT[39] - g_RT[58] + g_RT[61])); - // reaction 613: ch3o2 + nc7h16 => c7h15-4 + ch3o2h - k_f = 4032000 * exp(-(8906.93498474354) * invT); - qf[613] *= k_f; - qr[613] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[58] - g_RT[62])); - // reaction 614: c7h15-4 + ch3o2h => ch3o2 + nc7h16 - k_f = 237600 * exp(-(1861.90166347746) * invT); - qf[614] *= k_f; - qr[614] *= k_f * exp(-(-g_RT[38] + g_RT[39] - g_RT[58] + g_RT[62])); - // reaction 615: c7h15-1 + nc7h16 => c7h15-2 + nc7h16 - k_f = 100000 * exp(-(5233.45332436908) * invT); - qf[615] *= k_f; - qr[615] *= k_f * exp(-(g_RT[58] - g_RT[58] + g_RT[59] - g_RT[60])); - // reaction 616: c7h15-2 + nc7h16 => c7h15-1 + nc7h16 - k_f = 150000 * exp(-(6189.56498939805) * invT); - qf[616] *= k_f; - qr[616] *= k_f * exp(-(g_RT[58] - g_RT[58] - g_RT[59] + g_RT[60])); - // reaction 617: c7h15-1 + nc7h16 => c7h15-3 + nc7h16 - k_f = 100000 * exp(-(5233.45332436908) * invT); - qf[617] *= k_f; - qr[617] *= k_f * exp(-(g_RT[58] - g_RT[58] + g_RT[59] - g_RT[61])); - // reaction 618: c7h15-3 + nc7h16 => c7h15-1 + nc7h16 - k_f = 150000 * exp(-(6189.56498939805) * invT); - qf[618] *= k_f; - qr[618] *= k_f * exp(-(g_RT[58] - g_RT[58] - g_RT[59] + g_RT[61])); - // reaction 619: c7h15-1 + nc7h16 => c7h15-4 + nc7h16 - k_f = 50000 * exp(-(5233.45332436908) * invT); - qf[619] *= k_f; - qr[619] *= k_f * exp(-(g_RT[58] - g_RT[58] + g_RT[59] - g_RT[62])); - // reaction 620: c7h15-4 + nc7h16 => c7h15-1 + nc7h16 - k_f = 150000 * exp(-(6189.56498939805) * invT); - qf[620] *= k_f; - qr[620] *= k_f * exp(-(g_RT[58] - g_RT[58] - g_RT[59] + g_RT[62])); - // reaction 621: c7h15-2 + nc7h16 => c7h15-3 + nc7h16 - k_f = 100000 * exp(-(5233.45332436908) * invT); - qf[621] *= k_f; - qr[621] *= k_f * exp(-(g_RT[58] - g_RT[58] + g_RT[60] - g_RT[61])); - // reaction 622: c7h15-3 + nc7h16 => c7h15-2 + nc7h16 - k_f = 100000 * exp(-(5233.45332436908) * invT); - qf[622] *= k_f; - qr[622] *= k_f * exp(-(g_RT[58] - g_RT[58] - g_RT[60] + g_RT[61])); - // reaction 623: c7h15-2 + nc7h16 => c7h15-4 + nc7h16 - k_f = 50000 * exp(-(5233.45332436908) * invT); - qf[623] *= k_f; - qr[623] *= k_f * exp(-(g_RT[58] - g_RT[58] + g_RT[60] - g_RT[62])); - // reaction 624: c7h15-4 + nc7h16 => c7h15-2 + nc7h16 - k_f = 100000 * exp(-(5233.45332436908) * invT); - qf[624] *= k_f; - qr[624] *= k_f * exp(-(g_RT[58] - g_RT[58] - g_RT[60] + g_RT[62])); - // reaction 625: c7h15-3 + nc7h16 => c7h15-4 + nc7h16 - k_f = 50000 * exp(-(5233.45332436908) * invT); - qf[625] *= k_f; - qr[625] *= k_f * exp(-(g_RT[58] - g_RT[58] + g_RT[61] - g_RT[62])); - // reaction 626: c7h15-4 + nc7h16 => c7h15-3 + nc7h16 - k_f = 100000 * exp(-(5233.45332436908) * invT); - qf[626] *= k_f; - qr[626] *= k_f * exp(-(g_RT[58] - g_RT[58] - g_RT[61] + g_RT[62])); - // reaction 627: c7h15-2 => c3h6 + pc4h9 - k_f = 2.218e+16 * exp((-0.89) * logT - (15161.9181406962) * invT); - qf[627] *= k_f; - qr[627] *= k_f * exp(-(-g_RT[26] - g_RT[31] + g_RT[60])) * (refCinv); - // reaction 628: c3h6 + pc4h9 => c7h15-2 - k_f = 100000 * exp(-(4126.3766595987) * invT); - qf[628] *= k_f; - qr[628] *= k_f * exp(-(g_RT[26] + g_RT[31] - g_RT[60])) * (refC); - // reaction 629: c7h15-2 => c7h14-2 + h - k_f = 2.71e+15 * exp((-0.72) * logT - (18915.9144675994) * invT); - qf[629] *= k_f; - qr[629] *= k_f * exp(-(-g_RT[0] + g_RT[60] - g_RT[63])) * (refCinv); - // reaction 630: c7h14-2 + h => c7h15-2 - k_f = 10000000 * exp(-(1459.32833083369) * invT); - qf[630] *= k_f; - qr[630] *= k_f * exp(-(g_RT[0] - g_RT[60] + g_RT[63])) * (refC); - // reaction 631: c7h15-3 => c4h8-1 + nc3h7 - k_f = 9.633e+17 * exp((-1.42) * logT - (15388.3656403083) * invT); - qf[631] *= k_f; - qr[631] *= k_f * exp(-(-g_RT[28] - g_RT[30] + g_RT[61])) * (refCinv); - // reaction 632: c4h8-1 + nc3h7 => c7h15-3 - k_f = 100000 * exp(-(3874.76832669634) * invT); - qf[632] *= k_f; - qr[632] *= k_f * exp(-(g_RT[28] + g_RT[30] - g_RT[61])) * (refC); - // reaction 633: c7h15-3 => c7h14-2 + h - k_f = 2.71e+15 * exp((-0.72) * logT - (18915.9144675994) * invT); - qf[633] *= k_f; - qr[633] *= k_f * exp(-(-g_RT[0] + g_RT[61] - g_RT[63])) * (refCinv); - // reaction 634: c7h14-2 + h => c7h15-3 - k_f = 10000000 * exp(-(1459.32833083369) * invT); - qf[634] *= k_f; - qr[634] *= k_f * exp(-(g_RT[0] - g_RT[61] + g_RT[63])) * (refC); - // reaction 635: c7h15-3 => c7h14-3 + h - k_f = 2.018e+15 * exp((-0.66) * logT - (18961.2039675218) * invT); - qf[635] *= k_f; - qr[635] *= k_f * exp(-(-g_RT[0] + g_RT[61] - g_RT[64])) * (refCinv); - // reaction 636: c7h14-3 + h => c7h15-3 - k_f = 10000000 * exp(-(1459.32833083369) * invT); - qf[636] *= k_f; - qr[636] *= k_f * exp(-(g_RT[0] - g_RT[61] + g_RT[64])) * (refC); - // reaction 637: c7h15-4 => c2h5 + c5h10-1 - k_f = 5.426e+16 * exp((-0.89) * logT - (15393.3978069664) * invT); - qf[637] *= k_f; - qr[637] *= k_f * exp(-(-g_RT[17] - g_RT[36] + g_RT[62])) * (refCinv); - // reaction 638: c2h5 + c5h10-1 => c7h15-4 - k_f = 100000 * exp(-(4126.3766595987) * invT); - qf[638] *= k_f; - qr[638] *= k_f * exp(-(g_RT[17] + g_RT[36] - g_RT[62])) * (refC); - // reaction 639: c7h15-4 => c7h14-3 + h - k_f = 4.02e+15 * exp((-0.66) * logT - (18961.2039675218) * invT); - qf[639] *= k_f; - qr[639] *= k_f * exp(-(-g_RT[0] + g_RT[62] - g_RT[64])) * (refCinv); - // reaction 640: c7h14-3 + h => c7h15-4 - k_f = 10000000 * exp(-(1459.32833083369) * invT); - qf[640] *= k_f; - qr[640] *= k_f * exp(-(g_RT[0] - g_RT[62] + g_RT[64])) * (refC); - // reaction 641: c7h15-2 + o2 => c7h14-2 + ho2 - k_f = 3e-15 * exp(-(1509.64999741416) * invT); - qf[641] *= k_f; - qr[641] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[60] - g_RT[63])); - // reaction 642: c7h14-2 + ho2 => c7h15-2 + o2 - k_f = 3.793e-15 * exp((0.05) * logT - (9193.76848425223) * invT); - qf[642] *= k_f; - qr[642] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[60] + g_RT[63])); - // reaction 643: c7h15-3 + o2 => c7h14-2 + ho2 - k_f = 3e-15 * exp(-(1509.64999741416) * invT); - qf[643] *= k_f; - qr[643] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[61] - g_RT[63])); - // reaction 644: c7h14-2 + ho2 => c7h15-3 + o2 - k_f = 3.793e-15 * exp((0.05) * logT - (9193.76848425223) * invT); - qf[644] *= k_f; - qr[644] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[61] + g_RT[63])); - // reaction 645: c7h15-3 + o2 => c7h14-3 + ho2 - k_f = 3e-15 * exp(-(1509.64999741416) * invT); - qf[645] *= k_f; - qr[645] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[61] - g_RT[64])); - // reaction 646: c7h14-3 + ho2 => c7h15-3 + o2 - k_f = 5.094e-15 * exp((-0.01) * logT - (9148.4789843298) * invT); - qf[646] *= k_f; - qr[646] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[61] + g_RT[64])); - // reaction 647: c7h15-4 + o2 => c7h14-3 + ho2 - k_f = 6e-15 * exp(-(1509.64999741416) * invT); - qf[647] *= k_f; - qr[647] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[62] - g_RT[64])); - // reaction 648: c7h14-3 + ho2 => c7h15-4 + o2 - k_f = 5.113e-15 * exp((-0.01) * logT - (9148.4789843298) * invT); - qf[648] *= k_f; - qr[648] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[62] + g_RT[64])); - // reaction 649: c7h15-1 => c7h15-3 - k_f = 1386000000 * exp((0.98) * logT - (16988.5946375673) * invT); - qf[649] *= k_f; - qr[649] *= k_f * exp(-(g_RT[59] - g_RT[61])); - // reaction 650: c7h15-3 => c7h15-1 - k_f = 44100000 * exp((1.38) * logT - (18256.7006353952) * invT); - qf[650] *= k_f; - qr[650] *= k_f * exp(-(-g_RT[59] + g_RT[61])); - // reaction 651: c7h15-1 => c7h15-4 - k_f = 2541000000 * exp((0.35) * logT - (9943.56131630126) * invT); - qf[651] *= k_f; - qr[651] *= k_f * exp(-(g_RT[59] - g_RT[62])); - // reaction 652: c7h15-4 => c7h15-1 - k_f = 161100000 * exp((0.74) * logT - (11211.6673141292) * invT); - qf[652] *= k_f; - qr[652] *= k_f * exp(-(-g_RT[59] + g_RT[62])); - // reaction 653: c7h15-2 => c7h15-3 - k_f = 958700000 * exp((1.39) * logT - (19977.7016324474) * invT); - qf[653] *= k_f; - qr[653] *= k_f * exp(-(g_RT[60] - g_RT[61])); - // reaction 654: c7h15-3 => c7h15-2 - k_f = 958700000 * exp((1.39) * logT - (19977.7016324474) * invT); - qf[654] *= k_f; - qr[654] *= k_f * exp(-(-g_RT[60] + g_RT[61])); - // reaction 655: c7h15-1 => c7h15-2 - k_f = 547800000 * exp((1.62) * logT - (19504.6779665909) * invT); - qf[655] *= k_f; - qr[655] *= k_f * exp(-(g_RT[59] - g_RT[60])); - // reaction 656: c7h15-2 => c7h15-1 - k_f = 17430000 * exp((2.01) * logT - (20772.7839644188) * invT); - qf[656] *= k_f; - qr[656] *= k_f * exp(-(-g_RT[59] + g_RT[60])); - // reaction 657: c7h14-2 + oh => c2h5cho + pc4h9 - k_f = 100000 * exp(-(-2012.86666321888) * invT); - qf[657] *= k_f; - qr[657] *= k_f * exp(-(g_RT[4] - g_RT[31] - g_RT[33] + g_RT[63])); - // reaction 658: c7h14-3 + oh => c2h5cho + pc4h9 - k_f = 100000 * exp(-(-2012.86666321888) * invT); - qf[658] *= k_f; - qr[658] *= k_f * exp(-(g_RT[4] - g_RT[31] - g_RT[33] + g_RT[64])); - // reaction 659: c7h14-2 + o => c5h10-1 + ch3cho - k_f = 100000 * exp(-(-528.377499094956) * invT); - qf[659] *= k_f; - qr[659] *= k_f * exp(-(g_RT[2] - g_RT[24] - g_RT[36] + g_RT[63])); - // reaction 660: c7h14-3 + o => c5h10-1 + ch3cho - k_f = 100000 * exp(-(-528.377499094956) * invT); - qf[660] *= k_f; - qr[660] *= k_f * exp(-(g_RT[2] - g_RT[24] - g_RT[36] + g_RT[64])); - // reaction 661: c7h14-2 => c4h7 + nc3h7 - k_f = 1e+16 * exp(-(35728.3832721351) * invT); - qf[661] *= k_f; - qr[661] *= k_f * exp(-(-g_RT[28] - g_RT[29] + g_RT[63])) * (refCinv); - // reaction 662: c4h7 + nc3h7 => c7h14-2 - k_f = 10000000; - qf[662] *= k_f; - qr[662] *= k_f * exp(-(g_RT[28] + g_RT[29] - g_RT[63])) * (refC); - // reaction 663: c7h14-3 => c4h7 + nc3h7 - k_f = 1e+16 * exp(-(35728.3832721351) * invT); - qf[663] *= k_f; - qr[663] *= k_f * exp(-(-g_RT[28] - g_RT[29] + g_RT[64])) * (refCinv); - // reaction 664: c4h7 + nc3h7 => c7h14-3 - k_f = 10000000; - qf[664] *= k_f; - qr[664] *= k_f * exp(-(g_RT[28] + g_RT[29] - g_RT[64])) * (refC); - // reaction 665: c7h15o2-1 => c7h15-1 + o2 - k_f = 2.657e+20 * exp((-1.67) * logT - (17813.8699694871) * invT); - qf[665] *= k_f; - qr[665] *= k_f * exp(-(-g_RT[3] - g_RT[59] + g_RT[65])) * (refCinv); - // reaction 666: c7h15-1 + o2 => c7h15o2-1 - k_f = 4520000; - qf[666] *= k_f; - qr[666] *= k_f * exp(-(g_RT[3] + g_RT[59] - g_RT[65])) * (refC); - // reaction 667: c7h15o2-2 => c7h15-2 + o2 - k_f = 1.357e+23 * exp((-2.36) * logT - (18956.1718008638) * invT); - qf[667] *= k_f; - qr[667] *= k_f * exp(-(-g_RT[3] - g_RT[60] + g_RT[66])) * (refCinv); - // reaction 668: c7h15-2 + o2 => c7h15o2-2 - k_f = 7540000; - qf[668] *= k_f; - qr[668] *= k_f * exp(-(g_RT[3] + g_RT[60] - g_RT[66])) * (refC); - // reaction 669: c7h15o2-3 => c7h15-3 + o2 - k_f = 9.879e+21 * exp((-1.97) * logT - (19051.7829673667) * invT); - qf[669] *= k_f; - qr[669] *= k_f * exp(-(-g_RT[3] - g_RT[61] + g_RT[67])) * (refCinv); - // reaction 670: c7h15-3 + o2 => c7h15o2-3 - k_f = 7540000; - qf[670] *= k_f; - qr[670] *= k_f * exp(-(g_RT[3] + g_RT[61] - g_RT[67])) * (refC); - // reaction 671: c7h15o2-4 => c7h15-4 + o2 - k_f = 1.357e+23 * exp((-2.36) * logT - (18956.1718008638) * invT); - qf[671] *= k_f; - qr[671] *= k_f * exp(-(-g_RT[3] - g_RT[62] + g_RT[68])) * (refCinv); - // reaction 672: c7h15-4 + o2 => c7h15o2-4 - k_f = 7540000; - qf[672] *= k_f; - qr[672] *= k_f * exp(-(g_RT[3] + g_RT[62] - g_RT[68])) * (refC); - // reaction 673: c7h15o2-1 => c7h14ooh1-3 - k_f = 25000000000 * exp(-(10492.0674820284) * invT); - qf[673] *= k_f; - qr[673] *= k_f * exp(-(g_RT[65] - g_RT[69])); - // reaction 674: c7h14ooh1-3 => c7h15o2-1 - k_f = 2653000000 * exp((-0.11) * logT - (4146.50532623089) * invT); - qf[674] *= k_f; - qr[674] *= k_f * exp(-(-g_RT[65] + g_RT[69])); - // reaction 675: c7h15o2-2 => c7h14ooh2-3 - k_f = 200000000000 * exp(-(13511.3674768567) * invT); - qf[675] *= k_f; - qr[675] *= k_f * exp(-(g_RT[66] - g_RT[70])); - // reaction 676: c7h14ooh2-3 => c7h15o2-2 - k_f = 22620000000 * exp((-0.11) * logT - (7180.90182103335) * invT); - qf[676] *= k_f; - qr[676] *= k_f * exp(-(-g_RT[66] + g_RT[70])); - // reaction 677: c7h15o2-2 => c7h14ooh2-4 - k_f = 25000000000 * exp(-(10492.0674820284) * invT); - qf[677] *= k_f; - qr[677] *= k_f * exp(-(g_RT[66] - g_RT[71])); - // reaction 678: c7h14ooh2-4 => c7h15o2-2 - k_f = 2827000000 * exp((-0.11) * logT - (4161.60182620503) * invT); - qf[678] *= k_f; - qr[678] *= k_f * exp(-(-g_RT[66] + g_RT[71])); - // reaction 679: c7h15o2-3 => c7h14ooh3-2 - k_f = 200000000000 * exp(-(13511.3674768567) * invT); - qf[679] *= k_f; - qr[679] *= k_f * exp(-(g_RT[67] - g_RT[72])); - // reaction 680: c7h14ooh3-2 => c7h15o2-3 - k_f = 310700000000 * exp((-0.51) * logT - (7085.29065453045) * invT); - qf[680] *= k_f; - qr[680] *= k_f * exp(-(-g_RT[67] + g_RT[72])); - // reaction 681: c7h15o2-3 => c7h14ooh3-4 - k_f = 200000000000 * exp(-(13511.3674768567) * invT); - qf[681] *= k_f; - qr[681] *= k_f * exp(-(g_RT[67] - g_RT[73])); - // reaction 682: c7h14ooh3-4 => c7h15o2-3 - k_f = 310700000000 * exp((-0.51) * logT - (7085.29065453045) * invT); - qf[682] *= k_f; - qr[682] *= k_f * exp(-(-g_RT[67] + g_RT[73])); - // reaction 683: c7h15o2-3 => c7h14ooh3-5 - k_f = 25000000000 * exp(-(10492.0674820284) * invT); - qf[683] *= k_f; - qr[683] *= k_f * exp(-(g_RT[67] - g_RT[74])); - // reaction 684: c7h14ooh3-5 => c7h15o2-3 - k_f = 38840000000 * exp((-0.51) * logT - (4065.99065970213) * invT); - qf[684] *= k_f; - qr[684] *= k_f * exp(-(-g_RT[67] + g_RT[74])); - // reaction 685: c7h15o2-4 => c7h14ooh4-2 - k_f = 50000000000 * exp(-(10492.0674820284) * invT); - qf[685] *= k_f; - qr[685] *= k_f * exp(-(g_RT[68] - g_RT[75])); - // reaction 686: c7h14ooh4-2 => c7h15o2-4 - k_f = 5655000000 * exp((-0.11) * logT - (4161.60182620503) * invT); - qf[686] *= k_f; - qr[686] *= k_f * exp(-(-g_RT[68] + g_RT[75])); - // reaction 687: c7h15o2-4 => c7h14ooh4-3 - k_f = 400000000000 * exp(-(13511.3674768567) * invT); - qf[687] *= k_f; - qr[687] *= k_f * exp(-(g_RT[68] - g_RT[76])); - // reaction 688: c7h14ooh4-3 => c7h15o2-4 - k_f = 45240000000 * exp((-0.11) * logT - (7180.90182103335) * invT); - qf[688] *= k_f; - qr[688] *= k_f * exp(-(-g_RT[68] + g_RT[76])); - // reaction 689: c7h14ooh2-3 => c7h14-2 + ho2 - k_f = 1.61e+20 * exp((-2.52) * logT - (10743.6758149308) * invT); - qf[689] *= k_f; - qr[689] *= k_f * exp(-(-g_RT[11] - g_RT[63] + g_RT[70])) * (refCinv); - // reaction 690: c7h14-2 + ho2 => c7h14ooh2-3 - k_f = 100000 * exp(-(5802.08815672842) * invT); - qf[690] *= k_f; - qr[690] *= k_f * exp(-(g_RT[11] + g_RT[63] - g_RT[70])) * (refC); - // reaction 691: c7h14ooh3-2 => c7h14-2 + ho2 - k_f = 1.61e+20 * exp((-2.52) * logT - (10743.6758149308) * invT); - qf[691] *= k_f; - qr[691] *= k_f * exp(-(-g_RT[11] - g_RT[63] + g_RT[72])) * (refCinv); - // reaction 692: c7h14-2 + ho2 => c7h14ooh3-2 - k_f = 100000 * exp(-(5802.08815672842) * invT); - qf[692] *= k_f; - qr[692] *= k_f * exp(-(g_RT[11] + g_RT[63] - g_RT[72])) * (refC); - // reaction 693: c7h14ooh3-4 => c7h14-3 + ho2 - k_f = 1.199e+20 * exp((-2.46) * logT - (10285.7486490485) * invT); - qf[693] *= k_f; - qr[693] *= k_f * exp(-(-g_RT[11] - g_RT[64] + g_RT[73])) * (refCinv); - // reaction 694: c7h14-3 + ho2 => c7h14ooh3-4 - k_f = 100000 * exp(-(5298.8714909237) * invT); - qf[694] *= k_f; - qr[694] *= k_f * exp(-(g_RT[11] + g_RT[64] - g_RT[73])) * (refC); - // reaction 695: c7h14ooh4-3 => c7h14-3 + ho2 - k_f = 2.389e+20 * exp((-2.46) * logT - (10285.7486490485) * invT); - qf[695] *= k_f; - qr[695] *= k_f * exp(-(-g_RT[11] - g_RT[64] + g_RT[76])) * (refCinv); - // reaction 696: c7h14-3 + ho2 => c7h14ooh4-3 - k_f = 100000 * exp(-(5298.8714909237) * invT); - qf[696] *= k_f; - qr[696] *= k_f * exp(-(g_RT[11] + g_RT[64] - g_RT[76])) * (refC); - // reaction 697: c7h14ooh1-3 => c7h14o1-3 + oh - k_f = 75000000000 * exp(-(7674.05415352198) * invT); - qf[697] *= k_f; - qr[697] *= k_f * exp(-(-g_RT[4] + g_RT[69] - g_RT[81])) * (refCinv); - // reaction 698: c7h14ooh2-4 => c7h14o2-4 + oh - k_f = 75000000000 * exp(-(7674.05415352198) * invT); - qf[698] *= k_f; - qr[698] *= k_f * exp(-(-g_RT[4] + g_RT[71] - g_RT[82])) * (refCinv); - // reaction 699: c7h14ooh4-2 => c7h14o2-4 + oh - k_f = 75000000000 * exp(-(7674.05415352198) * invT); - qf[699] *= k_f; - qr[699] *= k_f * exp(-(-g_RT[4] + g_RT[75] - g_RT[82])) * (refCinv); - // reaction 700: c7h14ooh2-4 => c5h10-1 + ch3cho + oh - k_f = 5.364e+17 * exp((-1.4) * logT - (13461.0458102763) * invT); - qf[700] *= k_f; - qr[700] *= k_f * exp(-(-g_RT[4] - g_RT[24] - g_RT[36] + g_RT[71])) * - ((refCinv * refCinv)); - // reaction 701: c7h14ooh3-5 => c2h5cho + c4h8-1 + oh - k_f = 2.47e+18 * exp((-1.55) * logT - (13596.9143100435) * invT); - qf[701] *= k_f; - qr[701] *= k_f * exp(-(-g_RT[4] - g_RT[30] - g_RT[33] + g_RT[74])) * - ((refCinv * refCinv)); - // reaction 702: c7h14ooh4-2 => c3h6 + nc3h7cho + oh - k_f = 1.3e+18 * exp((-1.49) * logT - (13486.2066435665) * invT); - qf[702] *= k_f; - qr[702] *= k_f * exp(-(-g_RT[4] - g_RT[26] - g_RT[52] + g_RT[75])) * - ((refCinv * refCinv)); - // reaction 703: c7h14ooh1-3o2 => c7h14ooh1-3 + o2 - k_f = 1.367e+23 * exp((-2.37) * logT - (18941.0753008896) * invT); - qf[703] *= k_f; - qr[703] *= k_f * exp(-(-g_RT[3] - g_RT[69] + g_RT[77])) * (refCinv); - // reaction 704: c7h14ooh1-3 + o2 => c7h14ooh1-3o2 - k_f = 7540000; - qf[704] *= k_f; - qr[704] *= k_f * exp(-(g_RT[3] + g_RT[69] - g_RT[77])) * (refC); - // reaction 705: c7h14ooh2-4o2 => c7h14ooh2-4 + o2 - k_f = 1.389e+23 * exp((-2.38) * logT - (18920.9466342575) * invT); - qf[705] *= k_f; - qr[705] *= k_f * exp(-(-g_RT[3] - g_RT[71] + g_RT[78])) * (refCinv); - // reaction 706: c7h14ooh2-4 + o2 => c7h14ooh2-4o2 - k_f = 7540000; - qf[706] *= k_f; - qr[706] *= k_f * exp(-(g_RT[3] + g_RT[71] - g_RT[78])) * (refC); - // reaction 707: c7h14ooh3-5o2 => c7h14ooh3-5 + o2 - k_f = 1.389e+23 * exp((-2.38) * logT - (18920.9466342575) * invT); - qf[707] *= k_f; - qr[707] *= k_f * exp(-(-g_RT[3] - g_RT[74] + g_RT[79])) * (refCinv); - // reaction 708: c7h14ooh3-5 + o2 => c7h14ooh3-5o2 - k_f = 7540000; - qf[708] *= k_f; - qr[708] *= k_f * exp(-(g_RT[3] + g_RT[74] - g_RT[79])) * (refC); - // reaction 709: c7h14ooh4-2o2 => c7h14ooh4-2 + o2 - k_f = 6.969e+22 * exp((-2.38) * logT - (18920.9466342575) * invT); - qf[709] *= k_f; - qr[709] *= k_f * exp(-(-g_RT[3] - g_RT[75] + g_RT[80])) * (refCinv); - // reaction 710: c7h14ooh4-2 + o2 => c7h14ooh4-2o2 - k_f = 7540000; - qf[710] *= k_f; - qr[710] *= k_f * exp(-(g_RT[3] + g_RT[75] - g_RT[80])) * (refC); - // reaction 711: c7h14ooh1-3o2 => nc7ket13 + oh - k_f = 25000000000 * exp(-(10768.836648221) * invT); - qf[711] *= k_f; - qr[711] *= k_f * exp(-(-g_RT[4] + g_RT[77] - g_RT[83])) * (refCinv); - // reaction 712: nc7ket13 + oh => c7h14ooh1-3o2 - k_f = 0.003303 * exp((1.41) * logT - (22664.8786278446) * invT); - qf[712] *= k_f; - qr[712] *= k_f * exp(-(g_RT[4] - g_RT[77] + g_RT[83])) * (refC); - // reaction 713: c7h14ooh2-4o2 => nc7ket24 + oh - k_f = 12500000000 * exp(-(8982.41748461425) * invT); - qf[713] *= k_f; - qr[713] *= k_f * exp(-(-g_RT[4] + g_RT[78] - g_RT[84])) * (refCinv); - // reaction 714: nc7ket24 + oh => c7h14ooh2-4o2 - k_f = 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); - qf[714] *= k_f; - qr[714] *= k_f * exp(-(g_RT[4] - g_RT[78] + g_RT[84])) * (refC); - // reaction 715: c7h14ooh3-5o2 => nc7ket35 + oh - k_f = 12500000000 * exp(-(8982.41748461425) * invT); - qf[715] *= k_f; - qr[715] *= k_f * exp(-(-g_RT[4] + g_RT[79] - g_RT[85])) * (refCinv); - // reaction 716: nc7ket35 + oh => c7h14ooh3-5o2 - k_f = 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); - qf[716] *= k_f; - qr[716] *= k_f * exp(-(g_RT[4] - g_RT[79] + g_RT[85])) * (refC); - // reaction 717: c7h14ooh4-2o2 => nc7ket42 + oh - k_f = 12500000000 * exp(-(8982.41748461425) * invT); - qf[717] *= k_f; - qr[717] *= k_f * exp(-(-g_RT[4] + g_RT[80] - g_RT[86])) * (refCinv); - // reaction 718: nc7ket42 + oh => c7h14ooh4-2o2 - k_f = 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); - qf[718] *= k_f; - qr[718] *= k_f * exp(-(g_RT[4] - g_RT[80] + g_RT[86])) * (refC); - // reaction 719: nc7ket13 => ch2cho + nc4h9cho + oh - k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - qf[719] *= k_f; - qr[719] *= k_f * exp(-(-g_RT[4] - g_RT[23] - g_RT[56] + g_RT[83])) * - ((refCinv * refCinv)); - // reaction 720: nc7ket24 => ch3coch2 + nc3h7cho + oh - k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - qf[720] *= k_f; - qr[720] *= k_f * exp(-(-g_RT[4] - g_RT[32] - g_RT[52] + g_RT[84])) * - ((refCinv * refCinv)); - // reaction 721: nc7ket35 => c2h5cho + c2h5coch2 + oh - k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - qf[721] *= k_f; - qr[721] *= k_f * exp(-(-g_RT[4] - g_RT[33] - g_RT[54] + g_RT[85])) * - ((refCinv * refCinv)); - // reaction 722: nc7ket42 => ch3cho + nc3h7coch2 + oh - k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - qf[722] *= k_f; - qr[722] *= k_f * exp(-(-g_RT[4] - g_RT[24] - g_RT[55] + g_RT[86])) * - ((refCinv * refCinv)); - // reaction 723: c7h14o2-4 + oh => c5h10-1 + ch3co + h2o - k_f = 2500000; - qf[723] *= k_f; - qr[723] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] - g_RT[36] + g_RT[82])) * - (refCinv); - // reaction 724: c7h14o1-3 + oh => c2h4 + h2o + nc4h9co - k_f = 2500000; - qf[724] *= k_f; - qr[724] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[16] - g_RT[57] + g_RT[81])) * - (refCinv); - // reaction 725: c7h14o2-4 + oh => c3h6 + h2o + nc3h7co - k_f = 2500000; - qf[725] *= k_f; - qr[725] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[26] - g_RT[53] + g_RT[82])) * - (refCinv); - // reaction 726: c7h14o2-4 + ho2 => c5h10-1 + ch3co + h2o2 - k_f = 5000000 * exp(-(8906.93498474354) * invT); - qf[726] *= k_f; - qr[726] *= k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[22] - g_RT[36] + g_RT[82])) * - (refCinv); - // reaction 727: c7h14o1-3 + ho2 => c2h4 + h2o2 + nc4h9co - k_f = 5000000 * exp(-(8906.93498474354) * invT); - qf[727] *= k_f; - qr[727] *= k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[16] - g_RT[57] + g_RT[81])) * - (refCinv); - // reaction 728: c7h14o2-4 + ho2 => c3h6 + h2o2 + nc3h7co - k_f = 5000000 * exp(-(8906.93498474354) * invT); - qf[728] *= k_f; - qr[728] *= k_f * - exp(-(g_RT[11] - g_RT[12] - g_RT[26] - g_RT[53] + g_RT[82])) * - (refCinv); + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: h + result += + y[0] * + (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * + 0.9920634920634921; + // species 1: h2 + result += + y[1] * + (+2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * + 0.4960317460317460; + // species 2: o + result += + y[2] * + (+1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * + 0.0625039064941559; + // species 3: o2 + result += + y[3] * + (+2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * + 0.0312519532470779; + // species 5: h2o + result += + y[5] * + (+2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * + 0.0555092978073827; + // species 6: co + result += + y[6] * + (+2.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * + 0.0357015351660121; + // species 7: hco + result += + y[7] * + (+1.89833000e+00 + 3.09957350e-03 * T - 3.20769467e-06 * T2 + + 2.72456250e-09 * T3 - 9.14977000e-13 * T4 + 4.15992200e+03 * invT) * + 0.0344613688055690; + // species 8: co2 + result += + y[8] * + (+1.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + + 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * + 0.0227226249176305; + // species 9: ch3 + result += + y[9] * + (+1.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + + 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + 1.64237800e+04 * invT) * + 0.0665114732291320; + // species 10: ch4 + result += + y[10] * + (-2.21258500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + + 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * + 0.0623324814560868; + // species 12: h2o2 + result += + y[12] * + (+2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * + 0.0293996589639560; + // species 13: ch2o + result += + y[13] * + (+6.52731000e-01 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + + 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - 1.48654000e+04 * invT) * + 0.0333044694598015; + // species 14: ch3o + result += + y[14] * + (+1.10620400e+00 + 3.60829750e-03 * T + 1.77949067e-06 * T2 - + 1.84440900e-09 * T3 + 4.15122200e-13 * T4 + 9.78601100e+02 * invT) * + 0.0322227234645872; + // species 16: c2h4 + result += + y[16] * + (-1.86148800e+00 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + + 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + 5.57304600e+03 * invT) * + 0.0356455407428531; + // species 17: c2h5 + result += + y[17] * + (+1.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + + 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + 1.28704000e+04 * invT) * + 0.0344091941366733; + // species 18: c2h2 + result += + y[18] * + (+1.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + + 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + 2.61244400e+04 * invT) * + 0.0384054074813734; + // species 19: c2h3 + result += + y[19] * + (+1.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - + 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + 3.33522500e+04 * invT) * + 0.0369740442209569; + // species 20: ch2co + result += + y[20] * + (+1.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * + 0.0237885672145967; + // species 21: hcco + result += + y[21] * + (+4.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * + 0.0243730044602598; + // species 22: ch3co + result += + y[22] * + (+2.12527800e+00 + 4.88911000e-03 * T + 1.50714933e-06 * T2 - + 2.25236550e-09 * T3 + 6.38743600e-13 * T4 - 4.10850800e+03 * invT) * + 0.0232315019165989; + // species 23: ch2cho + result += + y[23] * + (+2.40906200e+00 + 5.36928500e-03 * T + 6.30497333e-07 * T2 - + 1.78964575e-09 * T3 + 5.73477000e-13 * T4 + 1.52147700e+03 * invT) * + 0.0232315019165989; + // species 24: ch3cho + result += + y[24] * + (+1.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - + 2.82035000e-09 * T3 + 8.52713200e-13 * T4 - 2.12458900e+04 * invT) * + 0.0226999296302181; + // species 28: nc3h7 + result += + y[28] * + (+9.22537000e-01 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - + 4.45816500e-09 * T3 + 1.71659920e-12 * T4 + 9.71328100e+03 * invT) * + 0.0232077792476038; + // species 48: c3h3 + result += + y[48] * + (+3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * + 0.0256036049875823; + // species 49: c3h2 + result += + y[49] * + (+2.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + + 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + 6.35042100e+04 * invT) * + 0.0262818996557071; + // species 50: ch2(s) + result += + y[50] * + (+2.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + + 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + 4.98936800e+04 * invT) * + 0.0712910814857061; + // species 87: n2 + result += + y[87] * + (+2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * + 0.0356964374955379; + } else { + // species 0: h + result += + y[0] * + (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * + 0.9920634920634921; + // species 1: h2 + result += + y[1] * + (+1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * + 0.4960317460317460; + // species 2: o + result += + y[2] * + (+1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * + 0.0625039064941559; + // species 3: o2 + result += + y[3] * + (+2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * + 0.0312519532470779; + // species 5: h2o + result += + y[5] * + (+1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * + 0.0555092978073827; + // species 6: co + result += + y[6] * + (+2.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * + 0.0357015351660121; + // species 7: hco + result += + y[7] * + (+2.55727100e+00 + 1.67278650e-03 * T - 4.45002000e-07 * T2 + + 6.17643250e-11 * T3 - 3.42770200e-15 * T4 + 3.91632400e+03 * invT) * + 0.0344613688055690; + // species 8: co2 + result += + y[8] * + (+3.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + + 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * + 0.0227226249176305; + // species 9: ch3 + result += + y[9] * + (+1.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + + 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + 1.64378100e+04 * invT) * + 0.0665114732291320; + // species 10: ch4 + result += + y[10] * + (+6.83479000e-01 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + + 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * + 0.0623324814560868; + // species 12: h2o2 + result += + y[12] * + (+3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * + 0.0293996589639560; + // species 13: ch2o + result += + y[13] * + (+1.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + + 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - 1.53203700e+04 * invT) * + 0.0333044694598015; + // species 14: ch3o + result += + y[14] * + (+2.77080000e+00 + 3.93574850e-03 * T - 8.85461333e-07 * T2 + + 9.86107750e-11 * T3 - 4.22523200e-15 * T4 + 1.27832500e+02 * invT) * + 0.0322227234645872; + // species 16: c2h4 + result += + y[16] * + (+2.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + + 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + 4.42828900e+03 * invT) * + 0.0356455407428531; + // species 17: c2h5 + result += + y[17] * + (+6.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - + 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + 1.06745500e+04 * invT) * + 0.0344091941366733; + // species 18: c2h2 + result += + y[18] * + (+3.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + + 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + 2.56676600e+04 * invT) * + 0.0384054074813734; + // species 19: c2h3 + result += + y[19] * + (+4.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - + 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + 3.18543500e+04 * invT) * + 0.0369740442209569; + // species 20: ch2co + result += + y[20] * + (+5.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * + 0.0237885672145967; + // species 21: hcco + result += + y[21] * + (+5.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * + 0.0243730044602598; + // species 22: ch3co + result += + y[22] * + (+4.61227900e+00 + 4.22494300e-03 * T - 9.51382333e-07 * T2 + + 1.05959400e-10 * T3 - 4.53680800e-15 * T4 - 5.18786300e+03 * invT) * + 0.0232315019165989; + // species 23: ch2cho + result += + y[23] * + (+4.97567000e+00 + 4.06529550e-03 * T - 9.14541333e-07 * T2 + + 1.01757600e-10 * T3 - 4.35203400e-15 * T4 + 4.90321800e+02 * invT) * + 0.0232315019165989; + // species 24: ch3cho + result += + y[24] * + (+4.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + + 1.35322800e-10 * T3 - 5.79368800e-15 * T4 - 2.26456900e+04 * invT) * + 0.0226999296302181; + // species 28: nc3h7 + result += + y[28] * + (+6.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + + 1.86097300e-10 * T3 - 7.64995600e-15 * T4 + 7.57940200e+03 * invT) * + 0.0232077792476038; + // species 48: c3h3 + result += + y[48] * + (+7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * + 0.0256036049875823; + // species 49: c3h2 + result += + y[49] * + (+6.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - + 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + 6.25972200e+04 * invT) * + 0.0262818996557071; + // species 50: ch2(s) + result += + y[50] * + (+2.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - + 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + 4.98497500e+04 * invT) * + 0.0712910814857061; + // species 87: n2 + result += + y[87] * + (+1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; + } + + // species with midpoint at T=1357 kelvin + if (T < 1357) { + // species 4: oh + result += + y[4] * + (+2.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + + 6.06112872e-11 * T3 - 1.48730206e-14 * T4 + 3.74321252e+03 * invT) * + 0.0587993179279120; + } else { + // species 4: oh + result += + y[4] * + (+1.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + + 1.06407700e-11 * T3 - 3.64096032e-16 * T4 + 4.12085374e+03 * invT) * + 0.0587993179279120; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 11: ho2 + result += + y[11] * + (+2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + 8.09181013e+02 * invT) * + 0.0302975216627280; + // species 39: ch3o2h + result += + y[39] * + (+2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - 1.77197926e+04 * invT) * + 0.0208155533814866; + // species 59: c7h15-1 + result += + y[59] * + (-1.49957041e+00 + 4.04413234e-02 * T - 1.66844251e-05 * T2 + + 3.91373270e-09 * T3 - 3.93232454e-13 * T4 - 1.04590223e+03 * invT) * + 0.0100809500287307; + // species 63: c7h14-2 + result += + y[63] * + (-2.16533279e+00 + 3.95219903e-02 * T - 1.65367222e-05 * T2 + + 3.96422523e-09 * T3 - 4.10692866e-13 * T4 - 1.17362359e+04 * invT) * + 0.0101844402122437; + // species 66: c7h15o2-2 + result += + y[66] * + (-6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * + 0.0076222417012843; + // species 67: c7h15o2-3 + result += + y[67] * + (-6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * + 0.0076222417012843; + // species 68: c7h15o2-4 + result += + y[68] * + (-6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * + 0.0076222417012843; + // species 78: c7h14ooh2-4o2 + result += + y[78] * + (+4.09124790e-01 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + + 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - 3.46304788e+04 * invT) * + 0.0061277138112542; + // species 79: c7h14ooh3-5o2 + result += + y[79] * + (+4.09124790e-01 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + + 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - 3.46304788e+04 * invT) * + 0.0061277138112542; + // species 80: c7h14ooh4-2o2 + result += + y[80] * + (+4.09124790e-01 + 5.53604170e-02 * T - 2.90392692e-05 * T2 + + 9.09156872e-09 * T3 - 1.25670138e-12 * T4 - 3.46304788e+04 * invT) * + 0.0061277138112542; + } else { + // species 11: ho2 + result += + y[11] * + (+3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + 3.98127689e+02 * invT) * + 0.0302975216627280; + // species 39: ch3o2h + result += + y[39] * + (+7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - 1.96678771e+04 * invT) * + 0.0208155533814866; + // species 59: c7h15-1 + result += + y[59] * + (+2.07940709e+01 + 1.63140122e-02 * T - 3.70460813e-06 * T2 + + 4.30167870e-10 * T3 - 1.99273400e-14 * T4 - 9.20938221e+03 * invT) * + 0.0100809500287307; + // species 63: c7h14-2 + result += + y[63] * + (+1.96192047e+01 + 1.57426496e-02 * T - 3.57206857e-06 * T2 + + 4.14569155e-10 * T3 - 1.91982357e-14 * T4 - 1.96713162e+04 * invT) * + 0.0101844402122437; + // species 66: c7h15o2-2 + result += + y[66] * + (+2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * + 0.0076222417012843; + // species 67: c7h15o2-3 + result += + y[67] * + (+2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * + 0.0076222417012843; + // species 68: c7h15o2-4 + result += + y[68] * + (+2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * + 0.0076222417012843; + // species 78: c7h14ooh2-4o2 + result += + y[78] * + (+3.18358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + + 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - 4.52873003e+04 * invT) * + 0.0061277138112542; + // species 79: c7h14ooh3-5o2 + result += + y[79] * + (+3.18358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + + 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - 4.52873003e+04 * invT) * + 0.0061277138112542; + // species 80: c7h14ooh4-2o2 + result += + y[80] * + (+3.18358296e+01 + 1.66383642e-02 * T - 3.86110950e-06 * T2 + + 4.54896595e-10 * T3 - 2.12868838e-14 * T4 - 4.52873003e+04 * invT) * + 0.0061277138112542; + } + + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 15: c2h6 + result += + y[15] * + (-1.02528543e+00 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + + 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - 1.12345534e+04 * invT) * + 0.0332557366145660; + } else { + // species 15: c2h6 + result += + y[15] * + (+5.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + + 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - 1.37500014e+04 * invT) * + 0.0332557366145660; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 25: c3h4-a + result += + y[25] * + (+1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * + 0.0249594409085237; + } else { + // species 25: c3h4-a + result += + y[25] * + (+8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * + 0.0249594409085237; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 26: c3h6 + result += + y[26] * + (-6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.06688164e+03 * invT) * + 0.0237636938285687; + // species 65: c7h15o2-1 + result += + y[65] * + (+2.08885520e-01 + 4.42030853e-02 * T - 1.93287087e-05 * T2 + + 5.08936723e-09 * T3 - 6.12920672e-13 * T4 - 1.92918765e+04 * invT) * + 0.0076222417012843; + // species 77: c7h14ooh1-3o2 + result += + y[77] * + (+8.97180040e-01 + 5.31148980e-02 * T - 2.67590073e-05 * T2 + + 8.09122732e-09 * T3 - 1.09170094e-12 * T4 - 3.22790229e+04 * invT) * + 0.0061277138112542; + // species 83: nc7ket13 + result += + y[83] * + (+1.21629328e+00 + 4.73686881e-02 * T - 2.30157884e-05 * T2 + + 6.69551000e-09 * T3 - 8.72784362e-13 * T4 - 4.87965510e+04 * invT) * + 0.0068406003310851; + } else { + // species 26: c3h6 + result += + y[26] * + (+7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.87821271e+03 * invT) * + 0.0237636938285687; + // species 65: c7h15o2-1 + result += + y[65] * + (+2.42656556e+01 + 1.75401794e-02 * T - 4.03929337e-06 * T2 + + 4.73402015e-10 * T3 - 2.20708250e-14 * T4 - 2.81113392e+04 * invT) * + 0.0076222417012843; + // species 77: c7h14ooh1-3o2 + result += + y[77] * + (+3.10144349e+01 + 1.70027998e-02 * T - 3.94719520e-06 * T2 + + 4.65150867e-10 * T3 - 2.17702024e-14 * T4 - 4.27171859e+04 * invT) * + 0.0061277138112542; + // species 83: nc7ket13 + result += + y[83] * + (+2.80744507e+01 + 1.58588729e-02 * T - 3.67542153e-06 * T2 + + 4.32634020e-10 * T3 - 2.02323398e-14 * T4 - 5.82345477e+04 * invT) * + 0.0068406003310851; + } + + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 27: c4h6 + result += + y[27] * + (-2.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + + 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + 1.17551314e+04 * invT) * + 0.0184870221104784; + } else { + // species 27: c4h6 + result += + y[27] * + (+1.01633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + + 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + 7.79039770e+03 * invT) * + 0.0184870221104784; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 29: c4h7 + result += + y[29] * + (-1.35050835e+00 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + + 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + 1.49933591e+04 * invT) * + 0.0181488203266788; + // species 30: c4h8-1 + result += + y[30] * + (-1.83137209e+00 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + + 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * + 0.0178227703714265; + // species 35: c5h9 + result += + y[35] * + (-2.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + + 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + 1.25589824e+04 * invT) * + 0.0144661275623128; + // species 36: c5h10-1 + result += + y[36] * + (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * + 0.0142582162971412; + // species 64: c7h14-3 + result += + y[64] * + (-3.03026994e+00 + 4.13162189e-02 * T - 1.81838157e-05 * T2 + + 4.69264555e-09 * T3 - 5.35142440e-13 * T4 - 1.15141029e+04 * invT) * + 0.0101844402122437; + } else { + // species 29: c4h7 + result += + y[29] * + (+1.02103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + + 2.11485263e-10 * T3 - 9.79545478e-15 * T4 + 1.09041937e+04 * invT) * + 0.0181488203266788; + // species 30: c4h8-1 + result += + y[30] * + (+1.03508668e+01 + 9.03089385e-03 * T - 2.05364343e-06 * T2 + + 2.38663240e-10 * T3 - 1.10617928e-14 * T4 - 5.97871038e+03 * invT) * + 0.0178227703714265; + // species 35: c5h9 + result += + y[35] * + (+1.31860454e+01 + 1.03564449e-02 * T - 2.35653539e-06 * T2 + + 2.74017833e-10 * T3 - 1.27064442e-14 * T4 + 7.00496135e+03 * invT) * + 0.0144661275623128; + // species 36: c5h10-1 + result += + y[36] * + (+1.35851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + + 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * + 0.0142582162971412; + // species 64: c7h14-3 + result += + y[64] * + (+1.96822750e+01 + 1.57694314e-02 * T - 3.58570717e-06 * T2 + + 4.16725650e-10 * T3 - 1.93162079e-14 * T4 - 1.96450604e+04 * invT) * + 0.0101844402122437; + } + + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 31: pc4h9 + result += + y[31] * + (-1.43777972e+00 + 2.39486182e-02 * T - 1.04674386e-05 * T2 + + 2.74466180e-09 * T3 - 3.24021328e-13 * T4 + 7.68945248e+03 * invT) * + 0.0175082288675678; + // species 43: c4h7o + result += + y[43] * + (-2.60619192e+00 + 2.79281341e-02 * T - 1.45198589e-05 * T2 + + 4.26473197e-09 * T3 - 5.31270360e-13 * T4 + 4.85090326e+03 * invT) * + 0.0140648954275025; + // species 81: c7h14o1-3 + result += + y[81] * + (-6.50036450e+00 + 5.00775440e-02 * T - 2.43311952e-05 * T2 + + 6.98360675e-09 * T3 - 8.84491392e-13 * T4 - 2.44292287e+04 * invT) * + 0.0087574876519424; + } else { + // species 31: pc4h9 + result += + y[31] * + (+1.11510082e+01 + 9.71553585e-03 * T - 2.20525983e-06 * T2 + + 2.55937840e-10 * T3 - 1.18505941e-14 * T4 + 3.17231942e+03 * invT) * + 0.0175082288675678; + // species 43: c4h7o + result += + y[43] * + (+1.43137780e+01 + 7.17135085e-03 * T - 1.60541839e-06 * T2 + + 1.84893710e-10 * T3 - 8.52281628e-15 * T4 - 7.29342884e+02 * invT) * + 0.0140648954275025; + // species 81: c7h14o1-3 + result += + y[81] * + (+2.16918916e+01 + 1.66255236e-02 * T - 3.81525883e-06 * T2 + + 4.46138838e-10 * T3 - 2.07682224e-14 * T4 - 3.41591419e+04 * invT) * + 0.0087574876519424; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 32: ch3coch2 + result += + y[32] * + (+8.03391870e-01 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + + 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - 5.37233261e+03 * invT) * + 0.0175217269414073; + // species 58: nc7h16 + result += + y[58] * + (-2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * + 0.0099795419390250; + } else { + // species 32: ch3coch2 + result += + y[32] * + (+9.23039750e+00 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + + 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - 8.44380462e+03 * invT) * + 0.0175217269414073; + // species 58: nc7h16 + result += + y[58] * + (+2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - 3.42760081e+04 * invT) * + 0.0099795419390250; + } + + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 33: c2h5cho + result += + y[33] * + (+1.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + + 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - 2.42260137e+04 * invT) * + 0.0172176308539945; + // species 52: nc3h7cho + result += + y[52] * + (+8.74159590e-01 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + + 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - 2.71032194e+04 * invT) * + 0.0138682790852483; + } else { + // species 33: c2h5cho + result += + y[33] * + (+9.24276950e+00 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + + 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - 2.74143135e+04 * invT) * + 0.0172176308539945; + // species 52: nc3h7cho + result += + y[52] * + (+1.25988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + + 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - 3.15845348e+04 * invT) * + 0.0138682790852483; + } + + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 34: c2h5co + result += + y[34] * + (+1.93313946e+00 + 1.23713956e-02 * T - 4.04073343e-06 * T2 + + 5.86752620e-10 * T3 - 1.05368668e-14 * T4 - 5.69663063e+03 * invT) * + 0.0175217269414073; + } else { + // species 34: c2h5co + result += + y[34] * + (+8.87881997e+00 + 5.87578380e-03 * T - 1.33538308e-06 * T2 + + 1.55212654e-10 * T3 - 7.19670450e-15 * T4 - 8.47292283e+03 * invT) * + 0.0175217269414073; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 37: c2h5o + result += + y[37] * + (-5.05579292e-01 + 1.35887217e-02 * T - 5.53030033e-06 * T2 + + 1.28801050e-09 * T3 - 1.29699383e-13 * T4 - 3.35252925e+03 * invT) * + 0.0221921395441735; + // species 55: nc3h7coch2 + result += + y[55] * + (-4.17007290e-02 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + + 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - 1.23062238e+04 * invT) * + 0.0117472922491366; + // species 70: c7h14ooh2-3 + result += + y[70] * + (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * + 0.0076222417012843; + // species 71: c7h14ooh2-4 + result += + y[71] * + (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * + 0.0076222417012843; + // species 72: c7h14ooh3-2 + result += + y[72] * + (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * + 0.0076222417012843; + // species 73: c7h14ooh3-4 + result += + y[73] * + (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * + 0.0076222417012843; + // species 74: c7h14ooh3-5 + result += + y[74] * + (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * + 0.0076222417012843; + // species 75: c7h14ooh4-2 + result += + y[75] * + (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * + 0.0076222417012843; + // species 76: c7h14ooh4-3 + result += + y[76] * + (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * + 0.0076222417012843; + } else { + // species 37: c2h5o + result += + y[37] * + (+6.87339772e+00 + 5.65364535e-03 * T - 1.28140474e-06 * T2 + + 1.48603526e-10 * T3 - 6.87789076e-15 * T4 - 6.07274953e+03 * invT) * + 0.0221921395441735; + // species 55: nc3h7coch2 + result += + y[55] * + (+1.51502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + + 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - 1.76968561e+04 * invT) * + 0.0117472922491366; + // species 70: c7h14ooh2-3 + result += + y[70] * + (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * + 0.0076222417012843; + // species 71: c7h14ooh2-4 + result += + y[71] * + (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * + 0.0076222417012843; + // species 72: c7h14ooh3-2 + result += + y[72] * + (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * + 0.0076222417012843; + // species 73: c7h14ooh3-4 + result += + y[73] * + (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * + 0.0076222417012843; + // species 74: c7h14ooh3-5 + result += + y[74] * + (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * + 0.0076222417012843; + // species 75: c7h14ooh4-2 + result += + y[75] * + (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * + 0.0076222417012843; + // species 76: c7h14ooh4-3 + result += + y[76] * + (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * + 0.0076222417012843; + } + + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 38: ch3o2 + result += + y[38] * + (+3.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + + 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - 6.84394259e+02 * invT) * + 0.0212616673399528; + // species 46: pc4h9o2 + result += + y[46] * + (+9.43636500e-01 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + + 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - 1.08358103e+04 * invT) * + 0.0112215813452432; + } else { + // species 38: ch3o2 + result += + y[38] * + (+4.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + + 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - 1.53574838e+03 * invT) * + 0.0212616673399528; + // species 46: pc4h9o2 + result += + y[46] * + (+1.47845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + + 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - 1.60146054e+04 * invT) * + 0.0112215813452432; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 40: c2h3co + result += + y[40] * + (+3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + 4.25770215e+03 * invT) * + 0.0181633246149375; + } else { + // species 40: c2h3co + result += + y[40] * + (+8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT) * + 0.0181633246149375; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 41: c2h3cho + result += + y[41] * + (-7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * + 0.0178367579908676; + } else { + // species 41: c2h3cho + result += + y[41] * + (+9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - 1.49630281e+04 * invT) * + 0.0178367579908676; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 42: c3h5o + result += + y[42] * + (+1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + 9.58217784e+03 * invT) * + 0.0175217269414073; + // species 53: nc3h7co + result += + y[53] * + (+1.67256826e+00 + 1.85599412e-02 * T - 6.89542863e-06 * T2 + + 1.37218472e-09 * T3 - 1.07172837e-13 * T4 - 8.58050888e+03 * invT) * + 0.0140648954275025; + } else { + // species 42: c3h5o + result += + y[42] * + (+9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + 6.26560810e+03 * invT) * + 0.0175217269414073; + // species 53: nc3h7co + result += + y[53] * + (+1.20026331e+01 + 8.15524385e-03 * T - 1.85880966e-06 * T2 + + 2.16417657e-10 * T3 - 1.00451133e-14 * T4 - 1.25523385e+04 * invT) * + 0.0140648954275025; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 44: c4h8ooh1-3o2 + result += + y[44] * + (+1.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + + 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - 2.37391490e+04 * invT) * + 0.0082568201334302; + // species 84: nc7ket24 + result += + y[84] * + (+5.29366920e-01 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + + 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - 5.23839542e+04 * invT) * + 0.0068406003310851; + // species 85: nc7ket35 + result += + y[85] * + (+5.29366920e-01 + 4.79086733e-02 * T - 2.32229507e-05 * T2 + + 6.73850955e-09 * T3 - 8.77456252e-13 * T4 - 5.23839542e+04 * invT) * + 0.0068406003310851; + } else { + // species 44: c4h8ooh1-3o2 + result += + y[44] * + (+2.13244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + + 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - 3.05468277e+04 * invT) * + 0.0082568201334302; + // species 84: nc7ket24 + result += + y[84] * + (+2.78330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + + 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - 6.20142474e+04 * invT) * + 0.0068406003310851; + // species 85: nc7ket35 + result += + y[85] * + (+2.78330388e+01 + 1.60084048e-02 * T - 3.71694853e-06 * T2 + + 4.38065397e-10 * T3 - 2.05040902e-14 * T4 - 6.20142474e+04 * invT) * + 0.0068406003310851; + } + + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 45: c4h8ooh1-3 + result += + y[45] * + (+9.41062760e-01 + 2.59394676e-02 * T - 1.03470561e-05 * T2 + + 2.15892220e-09 * T3 - 1.68568399e-13 * T4 - 4.34315962e+03 * invT) * + 0.0112215813452432; + } else { + // species 45: c4h8ooh1-3 + result += + y[45] * + (+1.66442170e+01 + 9.58532680e-03 * T - 2.19056214e-06 * T2 + + 2.55616428e-10 * T3 - 1.18860947e-14 * T4 - 1.01859280e+04 * invT) * + 0.0112215813452432; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 47: c3h5-a + result += + y[47] * + (-1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.93834226e+04 * invT) * + 0.0243468945535997; + } else { + // species 47: c3h5-a + result += + y[47] * + (+7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.63576092e+04 * invT) * + 0.0243468945535997; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: nc4ket13 + result += + y[51] * + (+1.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + + 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - 4.01065878e+04 * invT) * + 0.0096056865664473; + // species 86: nc7ket42 + result += + y[86] * + (+1.32269738e+00 + 4.72580075e-02 * T - 2.33019060e-05 * T2 + + 6.99432290e-09 * T3 - 9.48488862e-13 * T4 - 5.27586830e+04 * invT) * + 0.0068406003310851; + } else { + // species 51: nc4ket13 + result += + y[51] * + (+1.86430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + + 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - 4.59588851e+04 * invT) * + 0.0096056865664473; + // species 86: nc7ket42 + result += + y[86] * + (+2.76572867e+01 + 1.60783954e-02 * T - 3.73205233e-06 * T2 + + 4.39737500e-10 * T3 - 2.05783920e-14 * T4 - 6.20252988e+04 * invT) * + 0.0068406003310851; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 54: c2h5coch2 + result += + y[54] * + (+5.40138560e-01 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + + 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - 9.50796505e+03 * invT) * + 0.0140648954275025; + // species 69: c7h14ooh1-3 + result += + y[69] * + (+1.11462060e-01 + 4.45797696e-02 * T - 1.89117461e-05 * T2 + + 4.47225235e-09 * T3 - 4.44520412e-13 * T4 - 1.29868314e+04 * invT) * + 0.0076222417012843; + } else { + // species 54: c2h5coch2 + result += + y[54] * + (+1.32098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + + 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - 1.41284951e+04 * invT) * + 0.0140648954275025; + // species 69: c7h14ooh1-3 + result += + y[69] * + (+2.62290222e+01 + 1.62460950e-02 * T - 3.70865860e-06 * T2 + + 4.32322195e-10 * T3 - 2.00856652e-14 * T4 - 2.24977070e+04 * invT) * + 0.0076222417012843; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 56: nc4h9cho + result += + y[56] * + (+5.96634720e-01 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + + 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - 2.99841025e+04 * invT) * + 0.0116098172614763; + } else { + // species 56: nc4h9cho + result += + y[56] * + (+1.57965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + + 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - 3.56826080e+04 * invT) * + 0.0116098172614763; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 57: nc4h9co + result += + y[57] * + (+1.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + + 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - 1.14675541e+04 * invT) * + 0.0117472922491366; + // species 60: c7h15-2 + result += + y[60] * + (-1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * + 0.0100809500287307; + // species 61: c7h15-3 + result += + y[61] * + (-1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * + 0.0100809500287307; + // species 62: c7h15-4 + result += + y[62] * + (-1.03791558e+00 + 3.78363285e-02 * T - 1.35824545e-05 * T2 + + 2.33169736e-09 * T3 - 9.84721490e-14 * T4 - 2.35605303e+03 * invT) * + 0.0100809500287307; + } else { + // species 57: nc4h9co + result += + y[57] * + (+1.51782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + + 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - 1.66537752e+04 * invT) * + 0.0117472922491366; + // species 60: c7h15-2 + result += + y[60] * + (+2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT) * + 0.0100809500287307; + // species 61: c7h15-3 + result += + y[61] * + (+2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT) * + 0.0100809500287307; + // species 62: c7h15-4 + result += + y[62] * + (+2.06368842e+01 + 1.61662402e-02 * T - 3.64246023e-06 * T2 + + 4.20892650e-10 * T3 - 1.94354818e-14 * T4 - 1.05873616e+04 * invT) * + 0.0100809500287307; + } + + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 82: c7h14o2-4 + result += + y[82] * + (-6.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + + 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - 2.67118295e+04 * invT) * + 0.0087574876519424; + } else { + // species 82: c7h14o2-4 + result += + y[82] * + (+2.22692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + + 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - 3.64349664e+04 * invT) * + 0.0087574876519424; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[88]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 88; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[88]; // temporary storage + amrex::Real x[88]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 88; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (1.008000 * YOW); + x[1] = y[1] / (2.016000 * YOW); + x[2] = y[2] / (15.999000 * YOW); + x[3] = y[3] / (31.998000 * YOW); + x[4] = y[4] / (17.007000 * YOW); + x[5] = y[5] / (18.015000 * YOW); + x[6] = y[6] / (28.010000 * YOW); + x[7] = y[7] / (29.018000 * YOW); + x[8] = y[8] / (44.009000 * YOW); + x[9] = y[9] / (15.035000 * YOW); + x[10] = y[10] / (16.043000 * YOW); + x[11] = y[11] / (33.006000 * YOW); + x[12] = y[12] / (34.014000 * YOW); + x[13] = y[13] / (30.026000 * YOW); + x[14] = y[14] / (31.034000 * YOW); + x[15] = y[15] / (30.070000 * YOW); + x[16] = y[16] / (28.054000 * YOW); + x[17] = y[17] / (29.062000 * YOW); + x[18] = y[18] / (26.038000 * YOW); + x[19] = y[19] / (27.046000 * YOW); + x[20] = y[20] / (42.037000 * YOW); + x[21] = y[21] / (41.029000 * YOW); + x[22] = y[22] / (43.045000 * YOW); + x[23] = y[23] / (43.045000 * YOW); + x[24] = y[24] / (44.053000 * YOW); + x[25] = y[25] / (40.065000 * YOW); + x[26] = y[26] / (42.081000 * YOW); + x[27] = y[27] / (54.092000 * YOW); + x[28] = y[28] / (43.089000 * YOW); + x[29] = y[29] / (55.100000 * YOW); + x[30] = y[30] / (56.108000 * YOW); + x[31] = y[31] / (57.116000 * YOW); + x[32] = y[32] / (57.072000 * YOW); + x[33] = y[33] / (58.080000 * YOW); + x[34] = y[34] / (57.072000 * YOW); + x[35] = y[35] / (69.127000 * YOW); + x[36] = y[36] / (70.135000 * YOW); + x[37] = y[37] / (45.061000 * YOW); + x[38] = y[38] / (47.033000 * YOW); + x[39] = y[39] / (48.041000 * YOW); + x[40] = y[40] / (55.056000 * YOW); + x[41] = y[41] / (56.064000 * YOW); + x[42] = y[42] / (57.072000 * YOW); + x[43] = y[43] / (71.099000 * YOW); + x[44] = y[44] / (121.112000 * YOW); + x[45] = y[45] / (89.114000 * YOW); + x[46] = y[46] / (89.114000 * YOW); + x[47] = y[47] / (41.073000 * YOW); + x[48] = y[48] / (39.057000 * YOW); + x[49] = y[49] / (38.049000 * YOW); + x[50] = y[50] / (14.027000 * YOW); + x[51] = y[51] / (104.105000 * YOW); + x[52] = y[52] / (72.107000 * YOW); + x[53] = y[53] / (71.099000 * YOW); + x[54] = y[54] / (71.099000 * YOW); + x[55] = y[55] / (85.126000 * YOW); + x[56] = y[56] / (86.134000 * YOW); + x[57] = y[57] / (85.126000 * YOW); + x[58] = y[58] / (100.205000 * YOW); + x[59] = y[59] / (99.197000 * YOW); + x[60] = y[60] / (99.197000 * YOW); + x[61] = y[61] / (99.197000 * YOW); + x[62] = y[62] / (99.197000 * YOW); + x[63] = y[63] / (98.189000 * YOW); + x[64] = y[64] / (98.189000 * YOW); + x[65] = y[65] / (131.195000 * YOW); + x[66] = y[66] / (131.195000 * YOW); + x[67] = y[67] / (131.195000 * YOW); + x[68] = y[68] / (131.195000 * YOW); + x[69] = y[69] / (131.195000 * YOW); + x[70] = y[70] / (131.195000 * YOW); + x[71] = y[71] / (131.195000 * YOW); + x[72] = y[72] / (131.195000 * YOW); + x[73] = y[73] / (131.195000 * YOW); + x[74] = y[74] / (131.195000 * YOW); + x[75] = y[75] / (131.195000 * YOW); + x[76] = y[76] / (131.195000 * YOW); + x[77] = y[77] / (163.193000 * YOW); + x[78] = y[78] / (163.193000 * YOW); + x[79] = y[79] / (163.193000 * YOW); + x[80] = y[80] / (163.193000 * YOW); + x[81] = y[81] / (114.188000 * YOW); + x[82] = y[82] / (114.188000 * YOW); + x[83] = y[83] / (146.186000 * YOW); + x[84] = y[84] / (146.186000 * YOW); + x[85] = y[85] / (146.186000 * YOW); + x[86] = y[86] / (146.186000 * YOW); + x[87] = y[87] / (28.014000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 88; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); + if (h < hmin) { + // Linear Extrapolation below tmin + CKCPBS(tmin, y, cp); + t = tmin - (hmin - h) / cp; + ierr = 1; + return; + } + if (h > hmax) { + // Linear Extrapolation above tmax + CKCPBS(tmax, y, cp); + t = tmax - (hmax - h) / cp; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + } + for (int i = 0; i < maxiter; ++i) { + CKHBMS(t1, y, h1); + CKCPBS(t1, y, cp); + dt = (h - h1) / cp; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} + +// Compute P = rhoRT/W(x) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPX( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& P) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 1.008000; // h + XW += x[1] * 2.016000; // h2 + XW += x[2] * 15.999000; // o + XW += x[3] * 31.998000; // o2 + XW += x[4] * 17.007000; // oh + XW += x[5] * 18.015000; // h2o + XW += x[6] * 28.010000; // co + XW += x[7] * 29.018000; // hco + XW += x[8] * 44.009000; // co2 + XW += x[9] * 15.035000; // ch3 + XW += x[10] * 16.043000; // ch4 + XW += x[11] * 33.006000; // ho2 + XW += x[12] * 34.014000; // h2o2 + XW += x[13] * 30.026000; // ch2o + XW += x[14] * 31.034000; // ch3o + XW += x[15] * 30.070000; // c2h6 + XW += x[16] * 28.054000; // c2h4 + XW += x[17] * 29.062000; // c2h5 + XW += x[18] * 26.038000; // c2h2 + XW += x[19] * 27.046000; // c2h3 + XW += x[20] * 42.037000; // ch2co + XW += x[21] * 41.029000; // hcco + XW += x[22] * 43.045000; // ch3co + XW += x[23] * 43.045000; // ch2cho + XW += x[24] * 44.053000; // ch3cho + XW += x[25] * 40.065000; // c3h4-a + XW += x[26] * 42.081000; // c3h6 + XW += x[27] * 54.092000; // c4h6 + XW += x[28] * 43.089000; // nc3h7 + XW += x[29] * 55.100000; // c4h7 + XW += x[30] * 56.108000; // c4h8-1 + XW += x[31] * 57.116000; // pc4h9 + XW += x[32] * 57.072000; // ch3coch2 + XW += x[33] * 58.080000; // c2h5cho + XW += x[34] * 57.072000; // c2h5co + XW += x[35] * 69.127000; // c5h9 + XW += x[36] * 70.135000; // c5h10-1 + XW += x[37] * 45.061000; // c2h5o + XW += x[38] * 47.033000; // ch3o2 + XW += x[39] * 48.041000; // ch3o2h + XW += x[40] * 55.056000; // c2h3co + XW += x[41] * 56.064000; // c2h3cho + XW += x[42] * 57.072000; // c3h5o + XW += x[43] * 71.099000; // c4h7o + XW += x[44] * 121.112000; // c4h8ooh1-3o2 + XW += x[45] * 89.114000; // c4h8ooh1-3 + XW += x[46] * 89.114000; // pc4h9o2 + XW += x[47] * 41.073000; // c3h5-a + XW += x[48] * 39.057000; // c3h3 + XW += x[49] * 38.049000; // c3h2 + XW += x[50] * 14.027000; // ch2(s) + XW += x[51] * 104.105000; // nc4ket13 + XW += x[52] * 72.107000; // nc3h7cho + XW += x[53] * 71.099000; // nc3h7co + XW += x[54] * 71.099000; // c2h5coch2 + XW += x[55] * 85.126000; // nc3h7coch2 + XW += x[56] * 86.134000; // nc4h9cho + XW += x[57] * 85.126000; // nc4h9co + XW += x[58] * 100.205000; // nc7h16 + XW += x[59] * 99.197000; // c7h15-1 + XW += x[60] * 99.197000; // c7h15-2 + XW += x[61] * 99.197000; // c7h15-3 + XW += x[62] * 99.197000; // c7h15-4 + XW += x[63] * 98.189000; // c7h14-2 + XW += x[64] * 98.189000; // c7h14-3 + XW += x[65] * 131.195000; // c7h15o2-1 + XW += x[66] * 131.195000; // c7h15o2-2 + XW += x[67] * 131.195000; // c7h15o2-3 + XW += x[68] * 131.195000; // c7h15o2-4 + XW += x[69] * 131.195000; // c7h14ooh1-3 + XW += x[70] * 131.195000; // c7h14ooh2-3 + XW += x[71] * 131.195000; // c7h14ooh2-4 + XW += x[72] * 131.195000; // c7h14ooh3-2 + XW += x[73] * 131.195000; // c7h14ooh3-4 + XW += x[74] * 131.195000; // c7h14ooh3-5 + XW += x[75] * 131.195000; // c7h14ooh4-2 + XW += x[76] * 131.195000; // c7h14ooh4-3 + XW += x[77] * 163.193000; // c7h14ooh1-3o2 + XW += x[78] * 163.193000; // c7h14ooh2-4o2 + XW += x[79] * 163.193000; // c7h14ooh3-5o2 + XW += x[80] * 163.193000; // c7h14ooh4-2o2 + XW += x[81] * 114.188000; // c7h14o1-3 + XW += x[82] * 114.188000; // c7h14o2-4 + XW += x[83] * 146.186000; // nc7ket13 + XW += x[84] * 146.186000; // nc7ket24 + XW += x[85] * 146.186000; // nc7ket35 + XW += x[86] * 146.186000; // nc7ket42 + XW += x[87] * 28.014000; // n2 + P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(y) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPY( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& P) +{ + amrex::Real YOW = 0; // for computing mean MW + + for (int i = 0; i < 88; i++) { + YOW += y[i] * imw(i); + } + P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W +} + +// Compute P = rhoRT/W(c) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPC( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& P) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 1.008000; // h + W += c[1] * 2.016000; // h2 + W += c[2] * 15.999000; // o + W += c[3] * 31.998000; // o2 + W += c[4] * 17.007000; // oh + W += c[5] * 18.015000; // h2o + W += c[6] * 28.010000; // co + W += c[7] * 29.018000; // hco + W += c[8] * 44.009000; // co2 + W += c[9] * 15.035000; // ch3 + W += c[10] * 16.043000; // ch4 + W += c[11] * 33.006000; // ho2 + W += c[12] * 34.014000; // h2o2 + W += c[13] * 30.026000; // ch2o + W += c[14] * 31.034000; // ch3o + W += c[15] * 30.070000; // c2h6 + W += c[16] * 28.054000; // c2h4 + W += c[17] * 29.062000; // c2h5 + W += c[18] * 26.038000; // c2h2 + W += c[19] * 27.046000; // c2h3 + W += c[20] * 42.037000; // ch2co + W += c[21] * 41.029000; // hcco + W += c[22] * 43.045000; // ch3co + W += c[23] * 43.045000; // ch2cho + W += c[24] * 44.053000; // ch3cho + W += c[25] * 40.065000; // c3h4-a + W += c[26] * 42.081000; // c3h6 + W += c[27] * 54.092000; // c4h6 + W += c[28] * 43.089000; // nc3h7 + W += c[29] * 55.100000; // c4h7 + W += c[30] * 56.108000; // c4h8-1 + W += c[31] * 57.116000; // pc4h9 + W += c[32] * 57.072000; // ch3coch2 + W += c[33] * 58.080000; // c2h5cho + W += c[34] * 57.072000; // c2h5co + W += c[35] * 69.127000; // c5h9 + W += c[36] * 70.135000; // c5h10-1 + W += c[37] * 45.061000; // c2h5o + W += c[38] * 47.033000; // ch3o2 + W += c[39] * 48.041000; // ch3o2h + W += c[40] * 55.056000; // c2h3co + W += c[41] * 56.064000; // c2h3cho + W += c[42] * 57.072000; // c3h5o + W += c[43] * 71.099000; // c4h7o + W += c[44] * 121.112000; // c4h8ooh1-3o2 + W += c[45] * 89.114000; // c4h8ooh1-3 + W += c[46] * 89.114000; // pc4h9o2 + W += c[47] * 41.073000; // c3h5-a + W += c[48] * 39.057000; // c3h3 + W += c[49] * 38.049000; // c3h2 + W += c[50] * 14.027000; // ch2(s) + W += c[51] * 104.105000; // nc4ket13 + W += c[52] * 72.107000; // nc3h7cho + W += c[53] * 71.099000; // nc3h7co + W += c[54] * 71.099000; // c2h5coch2 + W += c[55] * 85.126000; // nc3h7coch2 + W += c[56] * 86.134000; // nc4h9cho + W += c[57] * 85.126000; // nc4h9co + W += c[58] * 100.205000; // nc7h16 + W += c[59] * 99.197000; // c7h15-1 + W += c[60] * 99.197000; // c7h15-2 + W += c[61] * 99.197000; // c7h15-3 + W += c[62] * 99.197000; // c7h15-4 + W += c[63] * 98.189000; // c7h14-2 + W += c[64] * 98.189000; // c7h14-3 + W += c[65] * 131.195000; // c7h15o2-1 + W += c[66] * 131.195000; // c7h15o2-2 + W += c[67] * 131.195000; // c7h15o2-3 + W += c[68] * 131.195000; // c7h15o2-4 + W += c[69] * 131.195000; // c7h14ooh1-3 + W += c[70] * 131.195000; // c7h14ooh2-3 + W += c[71] * 131.195000; // c7h14ooh2-4 + W += c[72] * 131.195000; // c7h14ooh3-2 + W += c[73] * 131.195000; // c7h14ooh3-4 + W += c[74] * 131.195000; // c7h14ooh3-5 + W += c[75] * 131.195000; // c7h14ooh4-2 + W += c[76] * 131.195000; // c7h14ooh4-3 + W += c[77] * 163.193000; // c7h14ooh1-3o2 + W += c[78] * 163.193000; // c7h14ooh2-4o2 + W += c[79] * 163.193000; // c7h14ooh3-5o2 + W += c[80] * 163.193000; // c7h14ooh4-2o2 + W += c[81] * 114.188000; // c7h14o1-3 + W += c[82] * 114.188000; // c7h14o2-4 + W += c[83] * 146.186000; // nc7ket13 + W += c[84] * 146.186000; // nc7ket24 + W += c[85] * 146.186000; // nc7ket35 + W += c[86] * 146.186000; // nc7ket42 + W += c[87] * 28.014000; // n2 + + for (int id = 0; id < 88; ++id) { + sumC += c[id]; + } + P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W +} + +// Compute rho = PW(x)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOX( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& rho) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 1.008000; // h + XW += x[1] * 2.016000; // h2 + XW += x[2] * 15.999000; // o + XW += x[3] * 31.998000; // o2 + XW += x[4] * 17.007000; // oh + XW += x[5] * 18.015000; // h2o + XW += x[6] * 28.010000; // co + XW += x[7] * 29.018000; // hco + XW += x[8] * 44.009000; // co2 + XW += x[9] * 15.035000; // ch3 + XW += x[10] * 16.043000; // ch4 + XW += x[11] * 33.006000; // ho2 + XW += x[12] * 34.014000; // h2o2 + XW += x[13] * 30.026000; // ch2o + XW += x[14] * 31.034000; // ch3o + XW += x[15] * 30.070000; // c2h6 + XW += x[16] * 28.054000; // c2h4 + XW += x[17] * 29.062000; // c2h5 + XW += x[18] * 26.038000; // c2h2 + XW += x[19] * 27.046000; // c2h3 + XW += x[20] * 42.037000; // ch2co + XW += x[21] * 41.029000; // hcco + XW += x[22] * 43.045000; // ch3co + XW += x[23] * 43.045000; // ch2cho + XW += x[24] * 44.053000; // ch3cho + XW += x[25] * 40.065000; // c3h4-a + XW += x[26] * 42.081000; // c3h6 + XW += x[27] * 54.092000; // c4h6 + XW += x[28] * 43.089000; // nc3h7 + XW += x[29] * 55.100000; // c4h7 + XW += x[30] * 56.108000; // c4h8-1 + XW += x[31] * 57.116000; // pc4h9 + XW += x[32] * 57.072000; // ch3coch2 + XW += x[33] * 58.080000; // c2h5cho + XW += x[34] * 57.072000; // c2h5co + XW += x[35] * 69.127000; // c5h9 + XW += x[36] * 70.135000; // c5h10-1 + XW += x[37] * 45.061000; // c2h5o + XW += x[38] * 47.033000; // ch3o2 + XW += x[39] * 48.041000; // ch3o2h + XW += x[40] * 55.056000; // c2h3co + XW += x[41] * 56.064000; // c2h3cho + XW += x[42] * 57.072000; // c3h5o + XW += x[43] * 71.099000; // c4h7o + XW += x[44] * 121.112000; // c4h8ooh1-3o2 + XW += x[45] * 89.114000; // c4h8ooh1-3 + XW += x[46] * 89.114000; // pc4h9o2 + XW += x[47] * 41.073000; // c3h5-a + XW += x[48] * 39.057000; // c3h3 + XW += x[49] * 38.049000; // c3h2 + XW += x[50] * 14.027000; // ch2(s) + XW += x[51] * 104.105000; // nc4ket13 + XW += x[52] * 72.107000; // nc3h7cho + XW += x[53] * 71.099000; // nc3h7co + XW += x[54] * 71.099000; // c2h5coch2 + XW += x[55] * 85.126000; // nc3h7coch2 + XW += x[56] * 86.134000; // nc4h9cho + XW += x[57] * 85.126000; // nc4h9co + XW += x[58] * 100.205000; // nc7h16 + XW += x[59] * 99.197000; // c7h15-1 + XW += x[60] * 99.197000; // c7h15-2 + XW += x[61] * 99.197000; // c7h15-3 + XW += x[62] * 99.197000; // c7h15-4 + XW += x[63] * 98.189000; // c7h14-2 + XW += x[64] * 98.189000; // c7h14-3 + XW += x[65] * 131.195000; // c7h15o2-1 + XW += x[66] * 131.195000; // c7h15o2-2 + XW += x[67] * 131.195000; // c7h15o2-3 + XW += x[68] * 131.195000; // c7h15o2-4 + XW += x[69] * 131.195000; // c7h14ooh1-3 + XW += x[70] * 131.195000; // c7h14ooh2-3 + XW += x[71] * 131.195000; // c7h14ooh2-4 + XW += x[72] * 131.195000; // c7h14ooh3-2 + XW += x[73] * 131.195000; // c7h14ooh3-4 + XW += x[74] * 131.195000; // c7h14ooh3-5 + XW += x[75] * 131.195000; // c7h14ooh4-2 + XW += x[76] * 131.195000; // c7h14ooh4-3 + XW += x[77] * 163.193000; // c7h14ooh1-3o2 + XW += x[78] * 163.193000; // c7h14ooh2-4o2 + XW += x[79] * 163.193000; // c7h14ooh3-5o2 + XW += x[80] * 163.193000; // c7h14ooh4-2o2 + XW += x[81] * 114.188000; // c7h14o1-3 + XW += x[82] * 114.188000; // c7h14o2-4 + XW += x[83] * 146.186000; // nc7ket13 + XW += x[84] * 146.186000; // nc7ket24 + XW += x[85] * 146.186000; // nc7ket35 + XW += x[86] * 146.186000; // nc7ket42 + XW += x[87] * 28.014000; // n2 + rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) +} + +// Compute rho = P*W(y)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOY( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& rho) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 88; i++) { + YOW += y[i] * imw(i); + } + + rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) +} + +// Compute rho = P*W(c)/(R*T) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOC( + const amrex::Real P, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& rho) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 1.008000; // h + W += c[1] * 2.016000; // h2 + W += c[2] * 15.999000; // o + W += c[3] * 31.998000; // o2 + W += c[4] * 17.007000; // oh + W += c[5] * 18.015000; // h2o + W += c[6] * 28.010000; // co + W += c[7] * 29.018000; // hco + W += c[8] * 44.009000; // co2 + W += c[9] * 15.035000; // ch3 + W += c[10] * 16.043000; // ch4 + W += c[11] * 33.006000; // ho2 + W += c[12] * 34.014000; // h2o2 + W += c[13] * 30.026000; // ch2o + W += c[14] * 31.034000; // ch3o + W += c[15] * 30.070000; // c2h6 + W += c[16] * 28.054000; // c2h4 + W += c[17] * 29.062000; // c2h5 + W += c[18] * 26.038000; // c2h2 + W += c[19] * 27.046000; // c2h3 + W += c[20] * 42.037000; // ch2co + W += c[21] * 41.029000; // hcco + W += c[22] * 43.045000; // ch3co + W += c[23] * 43.045000; // ch2cho + W += c[24] * 44.053000; // ch3cho + W += c[25] * 40.065000; // c3h4-a + W += c[26] * 42.081000; // c3h6 + W += c[27] * 54.092000; // c4h6 + W += c[28] * 43.089000; // nc3h7 + W += c[29] * 55.100000; // c4h7 + W += c[30] * 56.108000; // c4h8-1 + W += c[31] * 57.116000; // pc4h9 + W += c[32] * 57.072000; // ch3coch2 + W += c[33] * 58.080000; // c2h5cho + W += c[34] * 57.072000; // c2h5co + W += c[35] * 69.127000; // c5h9 + W += c[36] * 70.135000; // c5h10-1 + W += c[37] * 45.061000; // c2h5o + W += c[38] * 47.033000; // ch3o2 + W += c[39] * 48.041000; // ch3o2h + W += c[40] * 55.056000; // c2h3co + W += c[41] * 56.064000; // c2h3cho + W += c[42] * 57.072000; // c3h5o + W += c[43] * 71.099000; // c4h7o + W += c[44] * 121.112000; // c4h8ooh1-3o2 + W += c[45] * 89.114000; // c4h8ooh1-3 + W += c[46] * 89.114000; // pc4h9o2 + W += c[47] * 41.073000; // c3h5-a + W += c[48] * 39.057000; // c3h3 + W += c[49] * 38.049000; // c3h2 + W += c[50] * 14.027000; // ch2(s) + W += c[51] * 104.105000; // nc4ket13 + W += c[52] * 72.107000; // nc3h7cho + W += c[53] * 71.099000; // nc3h7co + W += c[54] * 71.099000; // c2h5coch2 + W += c[55] * 85.126000; // nc3h7coch2 + W += c[56] * 86.134000; // nc4h9cho + W += c[57] * 85.126000; // nc4h9co + W += c[58] * 100.205000; // nc7h16 + W += c[59] * 99.197000; // c7h15-1 + W += c[60] * 99.197000; // c7h15-2 + W += c[61] * 99.197000; // c7h15-3 + W += c[62] * 99.197000; // c7h15-4 + W += c[63] * 98.189000; // c7h14-2 + W += c[64] * 98.189000; // c7h14-3 + W += c[65] * 131.195000; // c7h15o2-1 + W += c[66] * 131.195000; // c7h15o2-2 + W += c[67] * 131.195000; // c7h15o2-3 + W += c[68] * 131.195000; // c7h15o2-4 + W += c[69] * 131.195000; // c7h14ooh1-3 + W += c[70] * 131.195000; // c7h14ooh2-3 + W += c[71] * 131.195000; // c7h14ooh2-4 + W += c[72] * 131.195000; // c7h14ooh3-2 + W += c[73] * 131.195000; // c7h14ooh3-4 + W += c[74] * 131.195000; // c7h14ooh3-5 + W += c[75] * 131.195000; // c7h14ooh4-2 + W += c[76] * 131.195000; // c7h14ooh4-3 + W += c[77] * 163.193000; // c7h14ooh1-3o2 + W += c[78] * 163.193000; // c7h14ooh2-4o2 + W += c[79] * 163.193000; // c7h14ooh3-5o2 + W += c[80] * 163.193000; // c7h14ooh4-2o2 + W += c[81] * 114.188000; // c7h14o1-3 + W += c[82] * 114.188000; // c7h14o2-4 + W += c[83] * 146.186000; // nc7ket13 + W += c[84] * 146.186000; // nc7ket24 + W += c[85] * 146.186000; // nc7ket35 + W += c[86] * 146.186000; // nc7ket42 + W += c[87] * 28.014000; // n2 + + for (int id = 0; id < 88; ++id) { + sumC += c[id]; + } + rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) +} + +// get molecular weight for all species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWT(amrex::Real wt[]) +{ + get_mw(wt); +} + +// given y[species]: mass fractions +// s mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWY(const amrex::Real y[], amrex::Real& wtm) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 88; i++) { + YOW += y[i] * imw(i); + } + + wtm = 1.0 / YOW; +} + +// given x[species]: mole fractions +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWX(const amrex::Real x[], amrex::Real& wtm) +{ + amrex::Real XW = 0; // see Eq 4 in CK Manual + XW += x[0] * 1.008000; // h + XW += x[1] * 2.016000; // h2 + XW += x[2] * 15.999000; // o + XW += x[3] * 31.998000; // o2 + XW += x[4] * 17.007000; // oh + XW += x[5] * 18.015000; // h2o + XW += x[6] * 28.010000; // co + XW += x[7] * 29.018000; // hco + XW += x[8] * 44.009000; // co2 + XW += x[9] * 15.035000; // ch3 + XW += x[10] * 16.043000; // ch4 + XW += x[11] * 33.006000; // ho2 + XW += x[12] * 34.014000; // h2o2 + XW += x[13] * 30.026000; // ch2o + XW += x[14] * 31.034000; // ch3o + XW += x[15] * 30.070000; // c2h6 + XW += x[16] * 28.054000; // c2h4 + XW += x[17] * 29.062000; // c2h5 + XW += x[18] * 26.038000; // c2h2 + XW += x[19] * 27.046000; // c2h3 + XW += x[20] * 42.037000; // ch2co + XW += x[21] * 41.029000; // hcco + XW += x[22] * 43.045000; // ch3co + XW += x[23] * 43.045000; // ch2cho + XW += x[24] * 44.053000; // ch3cho + XW += x[25] * 40.065000; // c3h4-a + XW += x[26] * 42.081000; // c3h6 + XW += x[27] * 54.092000; // c4h6 + XW += x[28] * 43.089000; // nc3h7 + XW += x[29] * 55.100000; // c4h7 + XW += x[30] * 56.108000; // c4h8-1 + XW += x[31] * 57.116000; // pc4h9 + XW += x[32] * 57.072000; // ch3coch2 + XW += x[33] * 58.080000; // c2h5cho + XW += x[34] * 57.072000; // c2h5co + XW += x[35] * 69.127000; // c5h9 + XW += x[36] * 70.135000; // c5h10-1 + XW += x[37] * 45.061000; // c2h5o + XW += x[38] * 47.033000; // ch3o2 + XW += x[39] * 48.041000; // ch3o2h + XW += x[40] * 55.056000; // c2h3co + XW += x[41] * 56.064000; // c2h3cho + XW += x[42] * 57.072000; // c3h5o + XW += x[43] * 71.099000; // c4h7o + XW += x[44] * 121.112000; // c4h8ooh1-3o2 + XW += x[45] * 89.114000; // c4h8ooh1-3 + XW += x[46] * 89.114000; // pc4h9o2 + XW += x[47] * 41.073000; // c3h5-a + XW += x[48] * 39.057000; // c3h3 + XW += x[49] * 38.049000; // c3h2 + XW += x[50] * 14.027000; // ch2(s) + XW += x[51] * 104.105000; // nc4ket13 + XW += x[52] * 72.107000; // nc3h7cho + XW += x[53] * 71.099000; // nc3h7co + XW += x[54] * 71.099000; // c2h5coch2 + XW += x[55] * 85.126000; // nc3h7coch2 + XW += x[56] * 86.134000; // nc4h9cho + XW += x[57] * 85.126000; // nc4h9co + XW += x[58] * 100.205000; // nc7h16 + XW += x[59] * 99.197000; // c7h15-1 + XW += x[60] * 99.197000; // c7h15-2 + XW += x[61] * 99.197000; // c7h15-3 + XW += x[62] * 99.197000; // c7h15-4 + XW += x[63] * 98.189000; // c7h14-2 + XW += x[64] * 98.189000; // c7h14-3 + XW += x[65] * 131.195000; // c7h15o2-1 + XW += x[66] * 131.195000; // c7h15o2-2 + XW += x[67] * 131.195000; // c7h15o2-3 + XW += x[68] * 131.195000; // c7h15o2-4 + XW += x[69] * 131.195000; // c7h14ooh1-3 + XW += x[70] * 131.195000; // c7h14ooh2-3 + XW += x[71] * 131.195000; // c7h14ooh2-4 + XW += x[72] * 131.195000; // c7h14ooh3-2 + XW += x[73] * 131.195000; // c7h14ooh3-4 + XW += x[74] * 131.195000; // c7h14ooh3-5 + XW += x[75] * 131.195000; // c7h14ooh4-2 + XW += x[76] * 131.195000; // c7h14ooh4-3 + XW += x[77] * 163.193000; // c7h14ooh1-3o2 + XW += x[78] * 163.193000; // c7h14ooh2-4o2 + XW += x[79] * 163.193000; // c7h14ooh3-5o2 + XW += x[80] * 163.193000; // c7h14ooh4-2o2 + XW += x[81] * 114.188000; // c7h14o1-3 + XW += x[82] * 114.188000; // c7h14o2-4 + XW += x[83] * 146.186000; // nc7ket13 + XW += x[84] * 146.186000; // nc7ket24 + XW += x[85] * 146.186000; // nc7ket35 + XW += x[86] * 146.186000; // nc7ket42 + XW += x[87] * 28.014000; // n2 + wtm = XW; +} + +// given c[species]: molar concentration +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWC(const amrex::Real c[], amrex::Real& wtm) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 1.008000; // h + W += c[1] * 2.016000; // h2 + W += c[2] * 15.999000; // o + W += c[3] * 31.998000; // o2 + W += c[4] * 17.007000; // oh + W += c[5] * 18.015000; // h2o + W += c[6] * 28.010000; // co + W += c[7] * 29.018000; // hco + W += c[8] * 44.009000; // co2 + W += c[9] * 15.035000; // ch3 + W += c[10] * 16.043000; // ch4 + W += c[11] * 33.006000; // ho2 + W += c[12] * 34.014000; // h2o2 + W += c[13] * 30.026000; // ch2o + W += c[14] * 31.034000; // ch3o + W += c[15] * 30.070000; // c2h6 + W += c[16] * 28.054000; // c2h4 + W += c[17] * 29.062000; // c2h5 + W += c[18] * 26.038000; // c2h2 + W += c[19] * 27.046000; // c2h3 + W += c[20] * 42.037000; // ch2co + W += c[21] * 41.029000; // hcco + W += c[22] * 43.045000; // ch3co + W += c[23] * 43.045000; // ch2cho + W += c[24] * 44.053000; // ch3cho + W += c[25] * 40.065000; // c3h4-a + W += c[26] * 42.081000; // c3h6 + W += c[27] * 54.092000; // c4h6 + W += c[28] * 43.089000; // nc3h7 + W += c[29] * 55.100000; // c4h7 + W += c[30] * 56.108000; // c4h8-1 + W += c[31] * 57.116000; // pc4h9 + W += c[32] * 57.072000; // ch3coch2 + W += c[33] * 58.080000; // c2h5cho + W += c[34] * 57.072000; // c2h5co + W += c[35] * 69.127000; // c5h9 + W += c[36] * 70.135000; // c5h10-1 + W += c[37] * 45.061000; // c2h5o + W += c[38] * 47.033000; // ch3o2 + W += c[39] * 48.041000; // ch3o2h + W += c[40] * 55.056000; // c2h3co + W += c[41] * 56.064000; // c2h3cho + W += c[42] * 57.072000; // c3h5o + W += c[43] * 71.099000; // c4h7o + W += c[44] * 121.112000; // c4h8ooh1-3o2 + W += c[45] * 89.114000; // c4h8ooh1-3 + W += c[46] * 89.114000; // pc4h9o2 + W += c[47] * 41.073000; // c3h5-a + W += c[48] * 39.057000; // c3h3 + W += c[49] * 38.049000; // c3h2 + W += c[50] * 14.027000; // ch2(s) + W += c[51] * 104.105000; // nc4ket13 + W += c[52] * 72.107000; // nc3h7cho + W += c[53] * 71.099000; // nc3h7co + W += c[54] * 71.099000; // c2h5coch2 + W += c[55] * 85.126000; // nc3h7coch2 + W += c[56] * 86.134000; // nc4h9cho + W += c[57] * 85.126000; // nc4h9co + W += c[58] * 100.205000; // nc7h16 + W += c[59] * 99.197000; // c7h15-1 + W += c[60] * 99.197000; // c7h15-2 + W += c[61] * 99.197000; // c7h15-3 + W += c[62] * 99.197000; // c7h15-4 + W += c[63] * 98.189000; // c7h14-2 + W += c[64] * 98.189000; // c7h14-3 + W += c[65] * 131.195000; // c7h15o2-1 + W += c[66] * 131.195000; // c7h15o2-2 + W += c[67] * 131.195000; // c7h15o2-3 + W += c[68] * 131.195000; // c7h15o2-4 + W += c[69] * 131.195000; // c7h14ooh1-3 + W += c[70] * 131.195000; // c7h14ooh2-3 + W += c[71] * 131.195000; // c7h14ooh2-4 + W += c[72] * 131.195000; // c7h14ooh3-2 + W += c[73] * 131.195000; // c7h14ooh3-4 + W += c[74] * 131.195000; // c7h14ooh3-5 + W += c[75] * 131.195000; // c7h14ooh4-2 + W += c[76] * 131.195000; // c7h14ooh4-3 + W += c[77] * 163.193000; // c7h14ooh1-3o2 + W += c[78] * 163.193000; // c7h14ooh2-4o2 + W += c[79] * 163.193000; // c7h14ooh3-5o2 + W += c[80] * 163.193000; // c7h14ooh4-2o2 + W += c[81] * 114.188000; // c7h14o1-3 + W += c[82] * 114.188000; // c7h14o2-4 + W += c[83] * 146.186000; // nc7ket13 + W += c[84] * 146.186000; // nc7ket24 + W += c[85] * 146.186000; // nc7ket35 + W += c[86] * 146.186000; // nc7ket42 + W += c[87] * 28.014000; // n2 + + for (int id = 0; id < 88; ++id) { + sumC += c[id]; + } + // CK provides no guard against division by zero + wtm = W / sumC; +} + +// get Cp/R as a function of T +// for all species (Eq 19) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPOR(const amrex::Real T, amrex::Real cpor[]) +{ + cp_R(cpor, T); +} + +// get H/RT as a function of T +// for all species (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHORT(const amrex::Real T, amrex::Real hort[]) +{ + speciesEnthalpy(hort, T); +} + +// get S/R as a function of T +// for all species (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSOR(const amrex::Real T, amrex::Real sor[]) +{ + speciesEntropy(sor, T); +} + +// convert y[species] (mass fracs) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTX(const amrex::Real y[], amrex::Real x[]) +{ + amrex::Real YOW = 0; + + for (int i = 0; i < 88; i++) { + YOW += y[i] * imw(i); + } + + amrex::Real YOWINV = 1.0 / YOW; + + for (int i = 0; i < 88; i++) { + x[i] = y[i] * imw(i) * YOWINV; + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real c[]) +{ + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 88; i++) { + c[i] = y[i] * imw(i); + } + for (int i = 0; i < 88; i++) { + YOW += c[i]; + } + + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // Now compute conversion + + for (int i = 0; i < 88; i++) { + c[i] = PWORT * y[i] * imw(i); + } +} + +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCR( + const amrex::Real rho, + amrex::Real /*T*/, + const amrex::Real y[], + amrex::Real c[]) +{ + + for (int i = 0; i < 88; i++) { + c[i] = rho * y[i] * imw(i); + } +} + +// convert x[species] (mole fracs) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTY(const amrex::Real x[], amrex::Real y[]) +{ + amrex::Real XW = 0; // See Eq 4, 9 in CK Manual + // Compute mean molecular wt first + XW += x[0] * 1.008000; // h + XW += x[1] * 2.016000; // h2 + XW += x[2] * 15.999000; // o + XW += x[3] * 31.998000; // o2 + XW += x[4] * 17.007000; // oh + XW += x[5] * 18.015000; // h2o + XW += x[6] * 28.010000; // co + XW += x[7] * 29.018000; // hco + XW += x[8] * 44.009000; // co2 + XW += x[9] * 15.035000; // ch3 + XW += x[10] * 16.043000; // ch4 + XW += x[11] * 33.006000; // ho2 + XW += x[12] * 34.014000; // h2o2 + XW += x[13] * 30.026000; // ch2o + XW += x[14] * 31.034000; // ch3o + XW += x[15] * 30.070000; // c2h6 + XW += x[16] * 28.054000; // c2h4 + XW += x[17] * 29.062000; // c2h5 + XW += x[18] * 26.038000; // c2h2 + XW += x[19] * 27.046000; // c2h3 + XW += x[20] * 42.037000; // ch2co + XW += x[21] * 41.029000; // hcco + XW += x[22] * 43.045000; // ch3co + XW += x[23] * 43.045000; // ch2cho + XW += x[24] * 44.053000; // ch3cho + XW += x[25] * 40.065000; // c3h4-a + XW += x[26] * 42.081000; // c3h6 + XW += x[27] * 54.092000; // c4h6 + XW += x[28] * 43.089000; // nc3h7 + XW += x[29] * 55.100000; // c4h7 + XW += x[30] * 56.108000; // c4h8-1 + XW += x[31] * 57.116000; // pc4h9 + XW += x[32] * 57.072000; // ch3coch2 + XW += x[33] * 58.080000; // c2h5cho + XW += x[34] * 57.072000; // c2h5co + XW += x[35] * 69.127000; // c5h9 + XW += x[36] * 70.135000; // c5h10-1 + XW += x[37] * 45.061000; // c2h5o + XW += x[38] * 47.033000; // ch3o2 + XW += x[39] * 48.041000; // ch3o2h + XW += x[40] * 55.056000; // c2h3co + XW += x[41] * 56.064000; // c2h3cho + XW += x[42] * 57.072000; // c3h5o + XW += x[43] * 71.099000; // c4h7o + XW += x[44] * 121.112000; // c4h8ooh1-3o2 + XW += x[45] * 89.114000; // c4h8ooh1-3 + XW += x[46] * 89.114000; // pc4h9o2 + XW += x[47] * 41.073000; // c3h5-a + XW += x[48] * 39.057000; // c3h3 + XW += x[49] * 38.049000; // c3h2 + XW += x[50] * 14.027000; // ch2(s) + XW += x[51] * 104.105000; // nc4ket13 + XW += x[52] * 72.107000; // nc3h7cho + XW += x[53] * 71.099000; // nc3h7co + XW += x[54] * 71.099000; // c2h5coch2 + XW += x[55] * 85.126000; // nc3h7coch2 + XW += x[56] * 86.134000; // nc4h9cho + XW += x[57] * 85.126000; // nc4h9co + XW += x[58] * 100.205000; // nc7h16 + XW += x[59] * 99.197000; // c7h15-1 + XW += x[60] * 99.197000; // c7h15-2 + XW += x[61] * 99.197000; // c7h15-3 + XW += x[62] * 99.197000; // c7h15-4 + XW += x[63] * 98.189000; // c7h14-2 + XW += x[64] * 98.189000; // c7h14-3 + XW += x[65] * 131.195000; // c7h15o2-1 + XW += x[66] * 131.195000; // c7h15o2-2 + XW += x[67] * 131.195000; // c7h15o2-3 + XW += x[68] * 131.195000; // c7h15o2-4 + XW += x[69] * 131.195000; // c7h14ooh1-3 + XW += x[70] * 131.195000; // c7h14ooh2-3 + XW += x[71] * 131.195000; // c7h14ooh2-4 + XW += x[72] * 131.195000; // c7h14ooh3-2 + XW += x[73] * 131.195000; // c7h14ooh3-4 + XW += x[74] * 131.195000; // c7h14ooh3-5 + XW += x[75] * 131.195000; // c7h14ooh4-2 + XW += x[76] * 131.195000; // c7h14ooh4-3 + XW += x[77] * 163.193000; // c7h14ooh1-3o2 + XW += x[78] * 163.193000; // c7h14ooh2-4o2 + XW += x[79] * 163.193000; // c7h14ooh3-5o2 + XW += x[80] * 163.193000; // c7h14ooh4-2o2 + XW += x[81] * 114.188000; // c7h14o1-3 + XW += x[82] * 114.188000; // c7h14o2-4 + XW += x[83] * 146.186000; // nc7ket13 + XW += x[84] * 146.186000; // nc7ket24 + XW += x[85] * 146.186000; // nc7ket35 + XW += x[86] * 146.186000; // nc7ket42 + XW += x[87] * 28.014000; // n2 + // Now compute conversion + amrex::Real XWinv = 1.0 / XW; + y[0] = x[0] * 1.008000 * XWinv; + y[1] = x[1] * 2.016000 * XWinv; + y[2] = x[2] * 15.999000 * XWinv; + y[3] = x[3] * 31.998000 * XWinv; + y[4] = x[4] * 17.007000 * XWinv; + y[5] = x[5] * 18.015000 * XWinv; + y[6] = x[6] * 28.010000 * XWinv; + y[7] = x[7] * 29.018000 * XWinv; + y[8] = x[8] * 44.009000 * XWinv; + y[9] = x[9] * 15.035000 * XWinv; + y[10] = x[10] * 16.043000 * XWinv; + y[11] = x[11] * 33.006000 * XWinv; + y[12] = x[12] * 34.014000 * XWinv; + y[13] = x[13] * 30.026000 * XWinv; + y[14] = x[14] * 31.034000 * XWinv; + y[15] = x[15] * 30.070000 * XWinv; + y[16] = x[16] * 28.054000 * XWinv; + y[17] = x[17] * 29.062000 * XWinv; + y[18] = x[18] * 26.038000 * XWinv; + y[19] = x[19] * 27.046000 * XWinv; + y[20] = x[20] * 42.037000 * XWinv; + y[21] = x[21] * 41.029000 * XWinv; + y[22] = x[22] * 43.045000 * XWinv; + y[23] = x[23] * 43.045000 * XWinv; + y[24] = x[24] * 44.053000 * XWinv; + y[25] = x[25] * 40.065000 * XWinv; + y[26] = x[26] * 42.081000 * XWinv; + y[27] = x[27] * 54.092000 * XWinv; + y[28] = x[28] * 43.089000 * XWinv; + y[29] = x[29] * 55.100000 * XWinv; + y[30] = x[30] * 56.108000 * XWinv; + y[31] = x[31] * 57.116000 * XWinv; + y[32] = x[32] * 57.072000 * XWinv; + y[33] = x[33] * 58.080000 * XWinv; + y[34] = x[34] * 57.072000 * XWinv; + y[35] = x[35] * 69.127000 * XWinv; + y[36] = x[36] * 70.135000 * XWinv; + y[37] = x[37] * 45.061000 * XWinv; + y[38] = x[38] * 47.033000 * XWinv; + y[39] = x[39] * 48.041000 * XWinv; + y[40] = x[40] * 55.056000 * XWinv; + y[41] = x[41] * 56.064000 * XWinv; + y[42] = x[42] * 57.072000 * XWinv; + y[43] = x[43] * 71.099000 * XWinv; + y[44] = x[44] * 121.112000 * XWinv; + y[45] = x[45] * 89.114000 * XWinv; + y[46] = x[46] * 89.114000 * XWinv; + y[47] = x[47] * 41.073000 * XWinv; + y[48] = x[48] * 39.057000 * XWinv; + y[49] = x[49] * 38.049000 * XWinv; + y[50] = x[50] * 14.027000 * XWinv; + y[51] = x[51] * 104.105000 * XWinv; + y[52] = x[52] * 72.107000 * XWinv; + y[53] = x[53] * 71.099000 * XWinv; + y[54] = x[54] * 71.099000 * XWinv; + y[55] = x[55] * 85.126000 * XWinv; + y[56] = x[56] * 86.134000 * XWinv; + y[57] = x[57] * 85.126000 * XWinv; + y[58] = x[58] * 100.205000 * XWinv; + y[59] = x[59] * 99.197000 * XWinv; + y[60] = x[60] * 99.197000 * XWinv; + y[61] = x[61] * 99.197000 * XWinv; + y[62] = x[62] * 99.197000 * XWinv; + y[63] = x[63] * 98.189000 * XWinv; + y[64] = x[64] * 98.189000 * XWinv; + y[65] = x[65] * 131.195000 * XWinv; + y[66] = x[66] * 131.195000 * XWinv; + y[67] = x[67] * 131.195000 * XWinv; + y[68] = x[68] * 131.195000 * XWinv; + y[69] = x[69] * 131.195000 * XWinv; + y[70] = x[70] * 131.195000 * XWinv; + y[71] = x[71] * 131.195000 * XWinv; + y[72] = x[72] * 131.195000 * XWinv; + y[73] = x[73] * 131.195000 * XWinv; + y[74] = x[74] * 131.195000 * XWinv; + y[75] = x[75] * 131.195000 * XWinv; + y[76] = x[76] * 131.195000 * XWinv; + y[77] = x[77] * 163.193000 * XWinv; + y[78] = x[78] * 163.193000 * XWinv; + y[79] = x[79] * 163.193000 * XWinv; + y[80] = x[80] * 163.193000 * XWinv; + y[81] = x[81] * 114.188000 * XWinv; + y[82] = x[82] * 114.188000 * XWinv; + y[83] = x[83] * 146.186000 * XWinv; + y[84] = x[84] * 146.186000 * XWinv; + y[85] = x[85] * 146.186000 * XWinv; + y[86] = x[86] * 146.186000 * XWinv; + y[87] = x[87] * 28.014000 * XWinv; +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT + + // Compute conversion, see Eq 10 + for (int id = 0; id < 88; ++id) { + c[id] = x[id] * PORT; + } +} + +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCR( + const amrex::Real rho, + const amrex::Real /*T*/, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 1.008000; // h + XW += x[1] * 2.016000; // h2 + XW += x[2] * 15.999000; // o + XW += x[3] * 31.998000; // o2 + XW += x[4] * 17.007000; // oh + XW += x[5] * 18.015000; // h2o + XW += x[6] * 28.010000; // co + XW += x[7] * 29.018000; // hco + XW += x[8] * 44.009000; // co2 + XW += x[9] * 15.035000; // ch3 + XW += x[10] * 16.043000; // ch4 + XW += x[11] * 33.006000; // ho2 + XW += x[12] * 34.014000; // h2o2 + XW += x[13] * 30.026000; // ch2o + XW += x[14] * 31.034000; // ch3o + XW += x[15] * 30.070000; // c2h6 + XW += x[16] * 28.054000; // c2h4 + XW += x[17] * 29.062000; // c2h5 + XW += x[18] * 26.038000; // c2h2 + XW += x[19] * 27.046000; // c2h3 + XW += x[20] * 42.037000; // ch2co + XW += x[21] * 41.029000; // hcco + XW += x[22] * 43.045000; // ch3co + XW += x[23] * 43.045000; // ch2cho + XW += x[24] * 44.053000; // ch3cho + XW += x[25] * 40.065000; // c3h4-a + XW += x[26] * 42.081000; // c3h6 + XW += x[27] * 54.092000; // c4h6 + XW += x[28] * 43.089000; // nc3h7 + XW += x[29] * 55.100000; // c4h7 + XW += x[30] * 56.108000; // c4h8-1 + XW += x[31] * 57.116000; // pc4h9 + XW += x[32] * 57.072000; // ch3coch2 + XW += x[33] * 58.080000; // c2h5cho + XW += x[34] * 57.072000; // c2h5co + XW += x[35] * 69.127000; // c5h9 + XW += x[36] * 70.135000; // c5h10-1 + XW += x[37] * 45.061000; // c2h5o + XW += x[38] * 47.033000; // ch3o2 + XW += x[39] * 48.041000; // ch3o2h + XW += x[40] * 55.056000; // c2h3co + XW += x[41] * 56.064000; // c2h3cho + XW += x[42] * 57.072000; // c3h5o + XW += x[43] * 71.099000; // c4h7o + XW += x[44] * 121.112000; // c4h8ooh1-3o2 + XW += x[45] * 89.114000; // c4h8ooh1-3 + XW += x[46] * 89.114000; // pc4h9o2 + XW += x[47] * 41.073000; // c3h5-a + XW += x[48] * 39.057000; // c3h3 + XW += x[49] * 38.049000; // c3h2 + XW += x[50] * 14.027000; // ch2(s) + XW += x[51] * 104.105000; // nc4ket13 + XW += x[52] * 72.107000; // nc3h7cho + XW += x[53] * 71.099000; // nc3h7co + XW += x[54] * 71.099000; // c2h5coch2 + XW += x[55] * 85.126000; // nc3h7coch2 + XW += x[56] * 86.134000; // nc4h9cho + XW += x[57] * 85.126000; // nc4h9co + XW += x[58] * 100.205000; // nc7h16 + XW += x[59] * 99.197000; // c7h15-1 + XW += x[60] * 99.197000; // c7h15-2 + XW += x[61] * 99.197000; // c7h15-3 + XW += x[62] * 99.197000; // c7h15-4 + XW += x[63] * 98.189000; // c7h14-2 + XW += x[64] * 98.189000; // c7h14-3 + XW += x[65] * 131.195000; // c7h15o2-1 + XW += x[66] * 131.195000; // c7h15o2-2 + XW += x[67] * 131.195000; // c7h15o2-3 + XW += x[68] * 131.195000; // c7h15o2-4 + XW += x[69] * 131.195000; // c7h14ooh1-3 + XW += x[70] * 131.195000; // c7h14ooh2-3 + XW += x[71] * 131.195000; // c7h14ooh2-4 + XW += x[72] * 131.195000; // c7h14ooh3-2 + XW += x[73] * 131.195000; // c7h14ooh3-4 + XW += x[74] * 131.195000; // c7h14ooh3-5 + XW += x[75] * 131.195000; // c7h14ooh4-2 + XW += x[76] * 131.195000; // c7h14ooh4-3 + XW += x[77] * 163.193000; // c7h14ooh1-3o2 + XW += x[78] * 163.193000; // c7h14ooh2-4o2 + XW += x[79] * 163.193000; // c7h14ooh3-5o2 + XW += x[80] * 163.193000; // c7h14ooh4-2o2 + XW += x[81] * 114.188000; // c7h14o1-3 + XW += x[82] * 114.188000; // c7h14o2-4 + XW += x[83] * 146.186000; // nc7ket13 + XW += x[84] * 146.186000; // nc7ket24 + XW += x[85] * 146.186000; // nc7ket35 + XW += x[86] * 146.186000; // nc7ket42 + XW += x[87] * 28.014000; // n2 + ROW = rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 88; ++id) { + c[id] = x[id] * ROW; + } +} + +// convert c[species] (molar conc) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTX(const amrex::Real c[], amrex::Real x[]) +{ + amrex::Real sumC = 0; + + // compute sum of c + for (int id = 0; id < 88; ++id) { + sumC += c[id]; + } + + // See Eq 13 + amrex::Real sumCinv = 1.0 / sumC; + for (int id = 0; id < 88; ++id) { + x[id] = c[id] * sumCinv; + } +} + +// convert c[species] (molar conc) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTY(const amrex::Real c[], amrex::Real y[]) +{ + amrex::Real CW = 0; // See Eq 12 in CK Manual + // compute denominator in eq 12 first + CW += c[0] * 1.008000; // h + CW += c[1] * 2.016000; // h2 + CW += c[2] * 15.999000; // o + CW += c[3] * 31.998000; // o2 + CW += c[4] * 17.007000; // oh + CW += c[5] * 18.015000; // h2o + CW += c[6] * 28.010000; // co + CW += c[7] * 29.018000; // hco + CW += c[8] * 44.009000; // co2 + CW += c[9] * 15.035000; // ch3 + CW += c[10] * 16.043000; // ch4 + CW += c[11] * 33.006000; // ho2 + CW += c[12] * 34.014000; // h2o2 + CW += c[13] * 30.026000; // ch2o + CW += c[14] * 31.034000; // ch3o + CW += c[15] * 30.070000; // c2h6 + CW += c[16] * 28.054000; // c2h4 + CW += c[17] * 29.062000; // c2h5 + CW += c[18] * 26.038000; // c2h2 + CW += c[19] * 27.046000; // c2h3 + CW += c[20] * 42.037000; // ch2co + CW += c[21] * 41.029000; // hcco + CW += c[22] * 43.045000; // ch3co + CW += c[23] * 43.045000; // ch2cho + CW += c[24] * 44.053000; // ch3cho + CW += c[25] * 40.065000; // c3h4-a + CW += c[26] * 42.081000; // c3h6 + CW += c[27] * 54.092000; // c4h6 + CW += c[28] * 43.089000; // nc3h7 + CW += c[29] * 55.100000; // c4h7 + CW += c[30] * 56.108000; // c4h8-1 + CW += c[31] * 57.116000; // pc4h9 + CW += c[32] * 57.072000; // ch3coch2 + CW += c[33] * 58.080000; // c2h5cho + CW += c[34] * 57.072000; // c2h5co + CW += c[35] * 69.127000; // c5h9 + CW += c[36] * 70.135000; // c5h10-1 + CW += c[37] * 45.061000; // c2h5o + CW += c[38] * 47.033000; // ch3o2 + CW += c[39] * 48.041000; // ch3o2h + CW += c[40] * 55.056000; // c2h3co + CW += c[41] * 56.064000; // c2h3cho + CW += c[42] * 57.072000; // c3h5o + CW += c[43] * 71.099000; // c4h7o + CW += c[44] * 121.112000; // c4h8ooh1-3o2 + CW += c[45] * 89.114000; // c4h8ooh1-3 + CW += c[46] * 89.114000; // pc4h9o2 + CW += c[47] * 41.073000; // c3h5-a + CW += c[48] * 39.057000; // c3h3 + CW += c[49] * 38.049000; // c3h2 + CW += c[50] * 14.027000; // ch2(s) + CW += c[51] * 104.105000; // nc4ket13 + CW += c[52] * 72.107000; // nc3h7cho + CW += c[53] * 71.099000; // nc3h7co + CW += c[54] * 71.099000; // c2h5coch2 + CW += c[55] * 85.126000; // nc3h7coch2 + CW += c[56] * 86.134000; // nc4h9cho + CW += c[57] * 85.126000; // nc4h9co + CW += c[58] * 100.205000; // nc7h16 + CW += c[59] * 99.197000; // c7h15-1 + CW += c[60] * 99.197000; // c7h15-2 + CW += c[61] * 99.197000; // c7h15-3 + CW += c[62] * 99.197000; // c7h15-4 + CW += c[63] * 98.189000; // c7h14-2 + CW += c[64] * 98.189000; // c7h14-3 + CW += c[65] * 131.195000; // c7h15o2-1 + CW += c[66] * 131.195000; // c7h15o2-2 + CW += c[67] * 131.195000; // c7h15o2-3 + CW += c[68] * 131.195000; // c7h15o2-4 + CW += c[69] * 131.195000; // c7h14ooh1-3 + CW += c[70] * 131.195000; // c7h14ooh2-3 + CW += c[71] * 131.195000; // c7h14ooh2-4 + CW += c[72] * 131.195000; // c7h14ooh3-2 + CW += c[73] * 131.195000; // c7h14ooh3-4 + CW += c[74] * 131.195000; // c7h14ooh3-5 + CW += c[75] * 131.195000; // c7h14ooh4-2 + CW += c[76] * 131.195000; // c7h14ooh4-3 + CW += c[77] * 163.193000; // c7h14ooh1-3o2 + CW += c[78] * 163.193000; // c7h14ooh2-4o2 + CW += c[79] * 163.193000; // c7h14ooh3-5o2 + CW += c[80] * 163.193000; // c7h14ooh4-2o2 + CW += c[81] * 114.188000; // c7h14o1-3 + CW += c[82] * 114.188000; // c7h14o2-4 + CW += c[83] * 146.186000; // nc7ket13 + CW += c[84] * 146.186000; // nc7ket24 + CW += c[85] * 146.186000; // nc7ket35 + CW += c[86] * 146.186000; // nc7ket42 + CW += c[87] * 28.014000; // n2 + // Now compute conversion + amrex::Real CWinv = 1.0 / CW; + y[0] = c[0] * 1.008000 * CWinv; + y[1] = c[1] * 2.016000 * CWinv; + y[2] = c[2] * 15.999000 * CWinv; + y[3] = c[3] * 31.998000 * CWinv; + y[4] = c[4] * 17.007000 * CWinv; + y[5] = c[5] * 18.015000 * CWinv; + y[6] = c[6] * 28.010000 * CWinv; + y[7] = c[7] * 29.018000 * CWinv; + y[8] = c[8] * 44.009000 * CWinv; + y[9] = c[9] * 15.035000 * CWinv; + y[10] = c[10] * 16.043000 * CWinv; + y[11] = c[11] * 33.006000 * CWinv; + y[12] = c[12] * 34.014000 * CWinv; + y[13] = c[13] * 30.026000 * CWinv; + y[14] = c[14] * 31.034000 * CWinv; + y[15] = c[15] * 30.070000 * CWinv; + y[16] = c[16] * 28.054000 * CWinv; + y[17] = c[17] * 29.062000 * CWinv; + y[18] = c[18] * 26.038000 * CWinv; + y[19] = c[19] * 27.046000 * CWinv; + y[20] = c[20] * 42.037000 * CWinv; + y[21] = c[21] * 41.029000 * CWinv; + y[22] = c[22] * 43.045000 * CWinv; + y[23] = c[23] * 43.045000 * CWinv; + y[24] = c[24] * 44.053000 * CWinv; + y[25] = c[25] * 40.065000 * CWinv; + y[26] = c[26] * 42.081000 * CWinv; + y[27] = c[27] * 54.092000 * CWinv; + y[28] = c[28] * 43.089000 * CWinv; + y[29] = c[29] * 55.100000 * CWinv; + y[30] = c[30] * 56.108000 * CWinv; + y[31] = c[31] * 57.116000 * CWinv; + y[32] = c[32] * 57.072000 * CWinv; + y[33] = c[33] * 58.080000 * CWinv; + y[34] = c[34] * 57.072000 * CWinv; + y[35] = c[35] * 69.127000 * CWinv; + y[36] = c[36] * 70.135000 * CWinv; + y[37] = c[37] * 45.061000 * CWinv; + y[38] = c[38] * 47.033000 * CWinv; + y[39] = c[39] * 48.041000 * CWinv; + y[40] = c[40] * 55.056000 * CWinv; + y[41] = c[41] * 56.064000 * CWinv; + y[42] = c[42] * 57.072000 * CWinv; + y[43] = c[43] * 71.099000 * CWinv; + y[44] = c[44] * 121.112000 * CWinv; + y[45] = c[45] * 89.114000 * CWinv; + y[46] = c[46] * 89.114000 * CWinv; + y[47] = c[47] * 41.073000 * CWinv; + y[48] = c[48] * 39.057000 * CWinv; + y[49] = c[49] * 38.049000 * CWinv; + y[50] = c[50] * 14.027000 * CWinv; + y[51] = c[51] * 104.105000 * CWinv; + y[52] = c[52] * 72.107000 * CWinv; + y[53] = c[53] * 71.099000 * CWinv; + y[54] = c[54] * 71.099000 * CWinv; + y[55] = c[55] * 85.126000 * CWinv; + y[56] = c[56] * 86.134000 * CWinv; + y[57] = c[57] * 85.126000 * CWinv; + y[58] = c[58] * 100.205000 * CWinv; + y[59] = c[59] * 99.197000 * CWinv; + y[60] = c[60] * 99.197000 * CWinv; + y[61] = c[61] * 99.197000 * CWinv; + y[62] = c[62] * 99.197000 * CWinv; + y[63] = c[63] * 98.189000 * CWinv; + y[64] = c[64] * 98.189000 * CWinv; + y[65] = c[65] * 131.195000 * CWinv; + y[66] = c[66] * 131.195000 * CWinv; + y[67] = c[67] * 131.195000 * CWinv; + y[68] = c[68] * 131.195000 * CWinv; + y[69] = c[69] * 131.195000 * CWinv; + y[70] = c[70] * 131.195000 * CWinv; + y[71] = c[71] * 131.195000 * CWinv; + y[72] = c[72] * 131.195000 * CWinv; + y[73] = c[73] * 131.195000 * CWinv; + y[74] = c[74] * 131.195000 * CWinv; + y[75] = c[75] * 131.195000 * CWinv; + y[76] = c[76] * 131.195000 * CWinv; + y[77] = c[77] * 163.193000 * CWinv; + y[78] = c[78] * 163.193000 * CWinv; + y[79] = c[79] * 163.193000 * CWinv; + y[80] = c[80] * 163.193000 * CWinv; + y[81] = c[81] * 114.188000 * CWinv; + y[82] = c[82] * 114.188000 * CWinv; + y[83] = c[83] * 146.186000 * CWinv; + y[84] = c[84] * 146.186000 * CWinv; + y[85] = c[85] * 146.186000 * CWinv; + y[86] = c[86] * 146.186000 * CWinv; + y[87] = c[87] * 28.014000 * CWinv; +} + +// get specific heat at constant volume as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVML(const amrex::Real T, amrex::Real cvml[]) +{ + cv_R(cvml, T); + + // convert to chemkin units + for (int id = 0; id < 88; ++id) { + cvml[id] *= 8.31446261815324e+07; + } +} + +// get specific heat at constant pressure as a +// function of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPML(const amrex::Real T, amrex::Real cpml[]) +{ + cp_R(cpml, T); + + // convert to chemkin units + for (int id = 0; id < 88; ++id) { + cpml[id] *= 8.31446261815324e+07; + } +} + +// get internal energy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUML(const amrex::Real T, amrex::Real uml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); + + // convert to chemkin units + for (int id = 0; id < 88; ++id) { + uml[id] *= RT; + } +} + +// get enthalpy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHML(const amrex::Real T, amrex::Real hml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesEnthalpy(hml, T); + + // convert to chemkin units + for (int id = 0; id < 88; ++id) { + hml[id] *= RT; + } +} + +// Returns the standard-state entropies in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSML(const amrex::Real T, amrex::Real sml[]) +{ + speciesEntropy(sml, T); + + // convert to chemkin units + for (int id = 0; id < 88; ++id) { + sml[id] *= 8.31446261815324e+07; + } +} + +// Returns the specific heats at constant volume +// in mass units (Eq. 29) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVMS(const amrex::Real T, amrex::Real cvms[]) +{ + cv_R(cvms, T); + // multiply by R/molecularweight + cvms[0] *= 8.248474819596468e+07; // h + cvms[1] *= 4.124237409798234e+07; // h2 + cvms[2] *= 5.196863940342046e+06; // o + cvms[3] *= 2.598431970171023e+06; // o2 + cvms[4] *= 4.888847308845322e+06; // oh + cvms[5] *= 4.615299815794193e+06; // h2o + cvms[6] *= 2.968390795484913e+06; // co + cvms[7] *= 2.865277627042952e+06; // hco + cvms[8] *= 1.889264154639560e+06; // co2 + cvms[9] *= 5.530071578419182e+06; // ch3 + cvms[10] *= 5.182610869633635e+06; // ch4 + cvms[11] *= 2.519076112874398e+06; // ho2 + cvms[12] *= 2.444423654422661e+06; // h2o2 + cvms[13] *= 2.769087663409458e+06; // ch2o + cvms[14] *= 2.679146297013998e+06; // ch3o + cvms[15] *= 2.765035789209591e+06; // c2h6 + cvms[16] *= 2.963735160103101e+06; // c2h4 + cvms[17] *= 2.860939583701480e+06; // c2h5 + cvms[18] *= 3.193203248388218e+06; // c2h2 + cvms[19] *= 3.074193085170909e+06; // c2h3 + cvms[20] *= 1.977891528451897e+06; // ch2co + cvms[21] *= 2.026484344769124e+06; // hcco + cvms[22] *= 1.931574542491170e+06; // ch3co + cvms[23] *= 1.931574542491170e+06; // ch2cho + cvms[24] *= 1.887377163451579e+06; // ch3cho + cvms[25] *= 2.075243384039246e+06; // c3h4-a + cvms[26] *= 1.975823440068734e+06; // c3h6 + cvms[27] *= 1.537096542585454e+06; // c4h6 + cvms[28] *= 1.929602130045543e+06; // nc3h7 + cvms[29] *= 1.508976881697503e+06; // c4h7 + cvms[30] *= 1.481867580051551e+06; // c4h8-1 + cvms[31] *= 1.455715144294635e+06; // pc4h9 + cvms[32] *= 1.456837436598199e+06; // ch3coch2 + cvms[33] *= 1.431553481086990e+06; // c2h5cho + cvms[34] *= 1.456837436598199e+06; // c2h5co + cvms[35] *= 1.202780768462864e+06; // c5h9 + cvms[36] *= 1.185494064041241e+06; // c5h10-1 + cvms[37] *= 1.845157146568705e+06; // c2h5o + cvms[38] *= 1.767793382976472e+06; // ch3o2 + cvms[39] *= 1.730701404665440e+06; // ch3o2h + cvms[40] *= 1.510182835322806e+06; // c2h3co + cvms[41] *= 1.483030575441146e+06; // c2h3cho + cvms[42] *= 1.456837436598199e+06; // c3h5o + cvms[43] *= 1.169420472602040e+06; // c4h7o + cvms[44] *= 6.865102234422056e+05; // c4h8ooh1-3o2 + cvms[45] *= 9.330141861159009e+05; // c4h8ooh1-3 + cvms[46] *= 9.330141861159009e+05; // pc4h9o2 + cvms[47] *= 2.024313446340233e+06; // c3h5-a + cvms[48] *= 2.128802165592145e+06; // c3h3 + cvms[49] *= 2.185198722214313e+06; // c3h2 + cvms[50] *= 5.927470320206203e+06; // ch2(s) + cvms[51] *= 7.986612187842313e+05; // nc4ket13 + cvms[52] *= 1.153072880324135e+06; // nc3h7cho + cvms[53] *= 1.169420472602040e+06; // nc3h7co + cvms[54] *= 1.169420472602040e+06; // c2h5coch2 + cvms[55] *= 9.767242226996735e+05; // nc3h7coch2 + cvms[56] *= 9.652939162413497e+05; // nc4h9cho + cvms[57] *= 9.767242226996735e+05; // nc4h9co + cvms[58] *= 8.297452839831585e+05; // nc7h16 + cvms[59] *= 8.381768216935230e+05; // c7h15-1 + cvms[60] *= 8.381768216935230e+05; // c7h15-2 + cvms[61] *= 8.381768216935230e+05; // c7h15-3 + cvms[62] *= 8.381768216935230e+05; // c7h15-4 + cvms[63] *= 8.467814743151718e+05; // c7h14-2 + cvms[64] *= 8.467814743151718e+05; // c7h14-3 + cvms[65] *= 6.337484369185746e+05; // c7h15o2-1 + cvms[66] *= 6.337484369185746e+05; // c7h15o2-2 + cvms[67] *= 6.337484369185746e+05; // c7h15o2-3 + cvms[68] *= 6.337484369185746e+05; // c7h15o2-4 + cvms[69] *= 6.337484369185746e+05; // c7h14ooh1-3 + cvms[70] *= 6.337484369185746e+05; // c7h14ooh2-3 + cvms[71] *= 6.337484369185746e+05; // c7h14ooh2-4 + cvms[72] *= 6.337484369185746e+05; // c7h14ooh3-2 + cvms[73] *= 6.337484369185746e+05; // c7h14ooh3-4 + cvms[74] *= 6.337484369185746e+05; // c7h14ooh3-5 + cvms[75] *= 6.337484369185746e+05; // c7h14ooh4-2 + cvms[76] *= 6.337484369185746e+05; // c7h14ooh4-3 + cvms[77] *= 5.094864741841402e+05; // c7h14ooh1-3o2 + cvms[78] *= 5.094864741841402e+05; // c7h14ooh2-4o2 + cvms[79] *= 5.094864741841402e+05; // c7h14ooh3-5o2 + cvms[80] *= 5.094864741841402e+05; // c7h14ooh4-2o2 + cvms[81] *= 7.281380371101378e+05; // c7h14o1-3 + cvms[82] *= 7.281380371101378e+05; // c7h14o2-4 + cvms[83] *= 5.687591573853338e+05; // nc7ket13 + cvms[84] *= 5.687591573853338e+05; // nc7ket24 + cvms[85] *= 5.687591573853338e+05; // nc7ket35 + cvms[86] *= 5.687591573853338e+05; // nc7ket42 + cvms[87] *= 2.967966951578939e+06; // n2 +} + +// Returns the specific heats at constant pressure +// in mass units (Eq. 26) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPMS(const amrex::Real T, amrex::Real cpms[]) +{ + cp_R(cpms, T); + // multiply by R/molecularweight + cpms[0] *= 8.248474819596468e+07; // h + cpms[1] *= 4.124237409798234e+07; // h2 + cpms[2] *= 5.196863940342046e+06; // o + cpms[3] *= 2.598431970171023e+06; // o2 + cpms[4] *= 4.888847308845322e+06; // oh + cpms[5] *= 4.615299815794193e+06; // h2o + cpms[6] *= 2.968390795484913e+06; // co + cpms[7] *= 2.865277627042952e+06; // hco + cpms[8] *= 1.889264154639560e+06; // co2 + cpms[9] *= 5.530071578419182e+06; // ch3 + cpms[10] *= 5.182610869633635e+06; // ch4 + cpms[11] *= 2.519076112874398e+06; // ho2 + cpms[12] *= 2.444423654422661e+06; // h2o2 + cpms[13] *= 2.769087663409458e+06; // ch2o + cpms[14] *= 2.679146297013998e+06; // ch3o + cpms[15] *= 2.765035789209591e+06; // c2h6 + cpms[16] *= 2.963735160103101e+06; // c2h4 + cpms[17] *= 2.860939583701480e+06; // c2h5 + cpms[18] *= 3.193203248388218e+06; // c2h2 + cpms[19] *= 3.074193085170909e+06; // c2h3 + cpms[20] *= 1.977891528451897e+06; // ch2co + cpms[21] *= 2.026484344769124e+06; // hcco + cpms[22] *= 1.931574542491170e+06; // ch3co + cpms[23] *= 1.931574542491170e+06; // ch2cho + cpms[24] *= 1.887377163451579e+06; // ch3cho + cpms[25] *= 2.075243384039246e+06; // c3h4-a + cpms[26] *= 1.975823440068734e+06; // c3h6 + cpms[27] *= 1.537096542585454e+06; // c4h6 + cpms[28] *= 1.929602130045543e+06; // nc3h7 + cpms[29] *= 1.508976881697503e+06; // c4h7 + cpms[30] *= 1.481867580051551e+06; // c4h8-1 + cpms[31] *= 1.455715144294635e+06; // pc4h9 + cpms[32] *= 1.456837436598199e+06; // ch3coch2 + cpms[33] *= 1.431553481086990e+06; // c2h5cho + cpms[34] *= 1.456837436598199e+06; // c2h5co + cpms[35] *= 1.202780768462864e+06; // c5h9 + cpms[36] *= 1.185494064041241e+06; // c5h10-1 + cpms[37] *= 1.845157146568705e+06; // c2h5o + cpms[38] *= 1.767793382976472e+06; // ch3o2 + cpms[39] *= 1.730701404665440e+06; // ch3o2h + cpms[40] *= 1.510182835322806e+06; // c2h3co + cpms[41] *= 1.483030575441146e+06; // c2h3cho + cpms[42] *= 1.456837436598199e+06; // c3h5o + cpms[43] *= 1.169420472602040e+06; // c4h7o + cpms[44] *= 6.865102234422056e+05; // c4h8ooh1-3o2 + cpms[45] *= 9.330141861159009e+05; // c4h8ooh1-3 + cpms[46] *= 9.330141861159009e+05; // pc4h9o2 + cpms[47] *= 2.024313446340233e+06; // c3h5-a + cpms[48] *= 2.128802165592145e+06; // c3h3 + cpms[49] *= 2.185198722214313e+06; // c3h2 + cpms[50] *= 5.927470320206203e+06; // ch2(s) + cpms[51] *= 7.986612187842313e+05; // nc4ket13 + cpms[52] *= 1.153072880324135e+06; // nc3h7cho + cpms[53] *= 1.169420472602040e+06; // nc3h7co + cpms[54] *= 1.169420472602040e+06; // c2h5coch2 + cpms[55] *= 9.767242226996735e+05; // nc3h7coch2 + cpms[56] *= 9.652939162413497e+05; // nc4h9cho + cpms[57] *= 9.767242226996735e+05; // nc4h9co + cpms[58] *= 8.297452839831585e+05; // nc7h16 + cpms[59] *= 8.381768216935230e+05; // c7h15-1 + cpms[60] *= 8.381768216935230e+05; // c7h15-2 + cpms[61] *= 8.381768216935230e+05; // c7h15-3 + cpms[62] *= 8.381768216935230e+05; // c7h15-4 + cpms[63] *= 8.467814743151718e+05; // c7h14-2 + cpms[64] *= 8.467814743151718e+05; // c7h14-3 + cpms[65] *= 6.337484369185746e+05; // c7h15o2-1 + cpms[66] *= 6.337484369185746e+05; // c7h15o2-2 + cpms[67] *= 6.337484369185746e+05; // c7h15o2-3 + cpms[68] *= 6.337484369185746e+05; // c7h15o2-4 + cpms[69] *= 6.337484369185746e+05; // c7h14ooh1-3 + cpms[70] *= 6.337484369185746e+05; // c7h14ooh2-3 + cpms[71] *= 6.337484369185746e+05; // c7h14ooh2-4 + cpms[72] *= 6.337484369185746e+05; // c7h14ooh3-2 + cpms[73] *= 6.337484369185746e+05; // c7h14ooh3-4 + cpms[74] *= 6.337484369185746e+05; // c7h14ooh3-5 + cpms[75] *= 6.337484369185746e+05; // c7h14ooh4-2 + cpms[76] *= 6.337484369185746e+05; // c7h14ooh4-3 + cpms[77] *= 5.094864741841402e+05; // c7h14ooh1-3o2 + cpms[78] *= 5.094864741841402e+05; // c7h14ooh2-4o2 + cpms[79] *= 5.094864741841402e+05; // c7h14ooh3-5o2 + cpms[80] *= 5.094864741841402e+05; // c7h14ooh4-2o2 + cpms[81] *= 7.281380371101378e+05; // c7h14o1-3 + cpms[82] *= 7.281380371101378e+05; // c7h14o2-4 + cpms[83] *= 5.687591573853338e+05; // nc7ket13 + cpms[84] *= 5.687591573853338e+05; // nc7ket24 + cpms[85] *= 5.687591573853338e+05; // nc7ket35 + cpms[86] *= 5.687591573853338e+05; // nc7ket42 + cpms[87] *= 2.967966951578939e+06; // n2 +} + +// Returns internal energy in mass units (Eq 30.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUMS(const amrex::Real T, amrex::Real ums[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesInternalEnergy(ums, T); + + for (int i = 0; i < 88; i++) { + ums[i] *= RT * imw(i); + } +} + +// Returns enthalpy in mass units (Eq 27.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHMS(const amrex::Real T, amrex::Real hms[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + speciesEnthalpy(hms, T); + + for (int i = 0; i < 88; i++) { + hms[i] *= RT * imw(i); + } +} + +// Returns the entropies in mass units (Eq 28.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSMS(const amrex::Real T, amrex::Real sms[]) +{ + speciesEntropy(sms, T); + // multiply by R/molecularweight + sms[0] *= 8.248474819596468e+07; // h + sms[1] *= 4.124237409798234e+07; // h2 + sms[2] *= 5.196863940342046e+06; // o + sms[3] *= 2.598431970171023e+06; // o2 + sms[4] *= 4.888847308845322e+06; // oh + sms[5] *= 4.615299815794193e+06; // h2o + sms[6] *= 2.968390795484913e+06; // co + sms[7] *= 2.865277627042952e+06; // hco + sms[8] *= 1.889264154639560e+06; // co2 + sms[9] *= 5.530071578419182e+06; // ch3 + sms[10] *= 5.182610869633635e+06; // ch4 + sms[11] *= 2.519076112874398e+06; // ho2 + sms[12] *= 2.444423654422661e+06; // h2o2 + sms[13] *= 2.769087663409458e+06; // ch2o + sms[14] *= 2.679146297013998e+06; // ch3o + sms[15] *= 2.765035789209591e+06; // c2h6 + sms[16] *= 2.963735160103101e+06; // c2h4 + sms[17] *= 2.860939583701480e+06; // c2h5 + sms[18] *= 3.193203248388218e+06; // c2h2 + sms[19] *= 3.074193085170909e+06; // c2h3 + sms[20] *= 1.977891528451897e+06; // ch2co + sms[21] *= 2.026484344769124e+06; // hcco + sms[22] *= 1.931574542491170e+06; // ch3co + sms[23] *= 1.931574542491170e+06; // ch2cho + sms[24] *= 1.887377163451579e+06; // ch3cho + sms[25] *= 2.075243384039246e+06; // c3h4-a + sms[26] *= 1.975823440068734e+06; // c3h6 + sms[27] *= 1.537096542585454e+06; // c4h6 + sms[28] *= 1.929602130045543e+06; // nc3h7 + sms[29] *= 1.508976881697503e+06; // c4h7 + sms[30] *= 1.481867580051551e+06; // c4h8-1 + sms[31] *= 1.455715144294635e+06; // pc4h9 + sms[32] *= 1.456837436598199e+06; // ch3coch2 + sms[33] *= 1.431553481086990e+06; // c2h5cho + sms[34] *= 1.456837436598199e+06; // c2h5co + sms[35] *= 1.202780768462864e+06; // c5h9 + sms[36] *= 1.185494064041241e+06; // c5h10-1 + sms[37] *= 1.845157146568705e+06; // c2h5o + sms[38] *= 1.767793382976472e+06; // ch3o2 + sms[39] *= 1.730701404665440e+06; // ch3o2h + sms[40] *= 1.510182835322806e+06; // c2h3co + sms[41] *= 1.483030575441146e+06; // c2h3cho + sms[42] *= 1.456837436598199e+06; // c3h5o + sms[43] *= 1.169420472602040e+06; // c4h7o + sms[44] *= 6.865102234422056e+05; // c4h8ooh1-3o2 + sms[45] *= 9.330141861159009e+05; // c4h8ooh1-3 + sms[46] *= 9.330141861159009e+05; // pc4h9o2 + sms[47] *= 2.024313446340233e+06; // c3h5-a + sms[48] *= 2.128802165592145e+06; // c3h3 + sms[49] *= 2.185198722214313e+06; // c3h2 + sms[50] *= 5.927470320206203e+06; // ch2(s) + sms[51] *= 7.986612187842313e+05; // nc4ket13 + sms[52] *= 1.153072880324135e+06; // nc3h7cho + sms[53] *= 1.169420472602040e+06; // nc3h7co + sms[54] *= 1.169420472602040e+06; // c2h5coch2 + sms[55] *= 9.767242226996735e+05; // nc3h7coch2 + sms[56] *= 9.652939162413497e+05; // nc4h9cho + sms[57] *= 9.767242226996735e+05; // nc4h9co + sms[58] *= 8.297452839831585e+05; // nc7h16 + sms[59] *= 8.381768216935230e+05; // c7h15-1 + sms[60] *= 8.381768216935230e+05; // c7h15-2 + sms[61] *= 8.381768216935230e+05; // c7h15-3 + sms[62] *= 8.381768216935230e+05; // c7h15-4 + sms[63] *= 8.467814743151718e+05; // c7h14-2 + sms[64] *= 8.467814743151718e+05; // c7h14-3 + sms[65] *= 6.337484369185746e+05; // c7h15o2-1 + sms[66] *= 6.337484369185746e+05; // c7h15o2-2 + sms[67] *= 6.337484369185746e+05; // c7h15o2-3 + sms[68] *= 6.337484369185746e+05; // c7h15o2-4 + sms[69] *= 6.337484369185746e+05; // c7h14ooh1-3 + sms[70] *= 6.337484369185746e+05; // c7h14ooh2-3 + sms[71] *= 6.337484369185746e+05; // c7h14ooh2-4 + sms[72] *= 6.337484369185746e+05; // c7h14ooh3-2 + sms[73] *= 6.337484369185746e+05; // c7h14ooh3-4 + sms[74] *= 6.337484369185746e+05; // c7h14ooh3-5 + sms[75] *= 6.337484369185746e+05; // c7h14ooh4-2 + sms[76] *= 6.337484369185746e+05; // c7h14ooh4-3 + sms[77] *= 5.094864741841402e+05; // c7h14ooh1-3o2 + sms[78] *= 5.094864741841402e+05; // c7h14ooh2-4o2 + sms[79] *= 5.094864741841402e+05; // c7h14ooh3-5o2 + sms[80] *= 5.094864741841402e+05; // c7h14ooh4-2o2 + sms[81] *= 7.281380371101378e+05; // c7h14o1-3 + sms[82] *= 7.281380371101378e+05; // c7h14o2-4 + sms[83] *= 5.687591573853338e+05; // nc7ket13 + sms[84] *= 5.687591573853338e+05; // nc7ket24 + sms[85] *= 5.687591573853338e+05; // nc7ket35 + sms[86] *= 5.687591573853338e+05; // nc7ket42 + sms[87] *= 2.967966951578939e+06; // n2 } -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) -{ - const amrex::Real invT = 1.0 / T; - const amrex::Real logT = log(T); +// GPU version of productionRate: no more use of thermo namespace vectors +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +comp_qfqr( + amrex::Real* qf, + amrex::Real* qr, + const amrex::Real* sc, + const amrex::Real* /*sc_qss*/, + const amrex::Real T, + const amrex::Real invT, + const amrex::Real logT) +{ + + // reaction 0: ch3 + h (+M) <=> ch4 (+M) + qf[0] = sc[0] * sc[9]; + qr[0] = sc[10]; + + // reaction 27: c2h4 + h (+M) <=> c2h5 (+M) + qf[1] = sc[0] * sc[16]; + qr[1] = sc[17]; + + // reaction 40: 2 ch3 (+M) <=> c2h6 (+M) + qf[2] = (sc[9] * sc[9]); + qr[2] = sc[15]; + + // reaction 43: h + o2 (+M) <=> ho2 (+M) + qf[3] = sc[0] * sc[3]; + qr[3] = sc[11]; + + // reaction 89: 2 oh (+M) <=> h2o2 (+M) + qf[4] = (sc[4] * sc[4]); + qr[4] = sc[12]; + + // reaction 102: c2h3 + h (+M) <=> c2h4 (+M) + qf[5] = sc[0] * sc[19]; + qr[5] = sc[16]; + + // reaction 105: c2h2 + h (+M) <=> c2h3 (+M) + qf[6] = sc[0] * sc[18]; + qr[6] = sc[19]; + + // reaction 44: co + o (+M) <=> co2 (+M) + qf[7] = sc[2] * sc[6]; + qr[7] = sc[8]; + + // reaction 69: ch3o (+M) <=> ch2o + h (+M) + qf[8] = sc[14]; + qr[8] = sc[0] * sc[13]; + + // reaction 70: c2h4 (+M) <=> c2h2 + h2 (+M) + qf[9] = sc[16]; + qr[9] = sc[1] * sc[18]; + + // reaction 151: ch3co (+M) <=> ch3 + co (+M) + qf[10] = sc[22]; + qr[10] = sc[6] * sc[9]; + + // reaction 21: hco + M => co + h + M + qf[11] = sc[7]; + qr[11] = 0.0; + + // reaction 22: co + h + M => hco + M + qf[12] = sc[0] * sc[6]; + qr[12] = 0.0; + + // reaction 41: h2o + M => h + oh + M + qf[13] = sc[5]; + qr[13] = 0.0; + + // reaction 42: h + oh + M => h2o + M + qf[14] = sc[0] * sc[4]; + qr[14] = 0.0; + + // reaction 51: ch2o + M => h + hco + M + qf[15] = sc[13]; + qr[15] = 0.0; + + // reaction 52: h + hco + M => ch2o + M + qf[16] = sc[0] * sc[7]; + qr[16] = 0.0; + + // reaction 96: oh + M => h + o + M + qf[17] = sc[4]; + qr[17] = 0.0; + + // reaction 97: h + o + M => oh + M + qf[18] = sc[0] * sc[2]; + qr[18] = 0.0; + + // reaction 98: o2 + M => 2 o + M + qf[19] = sc[3]; + qr[19] = 0.0; + + // reaction 99: 2 o + M => o2 + M + qf[20] = (sc[2] * sc[2]); + qr[20] = 0.0; + + // reaction 100: h2 + M => 2 h + M + qf[21] = sc[1]; + qr[21] = 0.0; + + // reaction 101: 2 h + M => h2 + M + qf[22] = (sc[0] * sc[0]); + qr[22] = 0.0; + + // reaction 196: ch2o + M => co + h2 + M + qf[23] = sc[13]; + qr[23] = 0.0; + + // reaction 197: co + h2 + M => ch2o + M + qf[24] = sc[1] * sc[6]; + qr[24] = 0.0; + + // reaction 311: c2h5o + M => ch2o + ch3 + M + qf[25] = sc[37]; + qr[25] = 0.0; + + // reaction 312: ch2o + ch3 + M => c2h5o + M + qf[26] = sc[9] * sc[13]; + qr[26] = 0.0; + + // reaction 319: ch3o2 + M => ch3 + o2 + M + qf[27] = sc[38]; + qr[27] = 0.0; + + // reaction 320: ch3 + o2 + M => ch3o2 + M + qf[28] = sc[3] * sc[9]; + qr[28] = 0.0; + + // reaction 343: c2h5o + M => ch3cho + h + M + qf[29] = sc[37]; + qr[29] = 0.0; + + // reaction 344: ch3cho + h + M => c2h5o + M + qf[30] = sc[0] * sc[24]; + qr[30] = 0.0; + + // reaction 440: c3h4-a + M => c3h3 + h + M + qf[31] = sc[25]; + qr[31] = 0.0; + + // reaction 441: c3h3 + h + M => c3h4-a + M + qf[32] = sc[0] * sc[48]; + qr[32] = 0.0; + + // reaction 1: ch4 + h => ch3 + h2 + qf[33] = sc[0] * sc[10]; + qr[33] = 0.0; + + // reaction 2: ch3 + h2 => ch4 + h + qf[34] = sc[1] * sc[9]; + qr[34] = 0.0; + + // reaction 3: ch4 + oh => ch3 + h2o + qf[35] = sc[4] * sc[10]; + qr[35] = 0.0; + + // reaction 4: ch3 + h2o => ch4 + oh + qf[36] = sc[5] * sc[9]; + qr[36] = 0.0; + + // reaction 5: ch4 + o => ch3 + oh + qf[37] = sc[2] * sc[10]; + qr[37] = 0.0; + + // reaction 6: ch3 + oh => ch4 + o + qf[38] = sc[4] * sc[9]; + qr[38] = 0.0; + + // reaction 7: c2h6 + ch3 => c2h5 + ch4 + qf[39] = sc[9] * sc[15]; + qr[39] = 0.0; + + // reaction 8: c2h5 + ch4 => c2h6 + ch3 + qf[40] = sc[10] * sc[17]; + qr[40] = 0.0; + + // reaction 9: hco + oh => co + h2o + qf[41] = sc[4] * sc[7]; + qr[41] = 0.0; + + // reaction 10: co + h2o => hco + oh + qf[42] = sc[5] * sc[6]; + qr[42] = 0.0; + + // reaction 11: co + oh => co2 + h + qf[43] = sc[4] * sc[6]; + qr[43] = 0.0; + + // reaction 12: co2 + h => co + oh + qf[44] = sc[0] * sc[8]; + qr[44] = 0.0; + + // reaction 13: h + o2 => o + oh + qf[45] = sc[0] * sc[3]; + qr[45] = 0.0; + + // reaction 14: o + oh => h + o2 + qf[46] = sc[2] * sc[4]; + qr[46] = 0.0; + + // reaction 15: h2 + o => h + oh + qf[47] = sc[1] * sc[2]; + qr[47] = 0.0; + + // reaction 16: h + oh => h2 + o + qf[48] = sc[0] * sc[4]; + qr[48] = 0.0; + + // reaction 17: h2o + o => 2 oh + qf[49] = sc[2] * sc[5]; + qr[49] = 0.0; + + // reaction 18: 2 oh => h2o + o + qf[50] = (sc[4] * sc[4]); + qr[50] = 0.0; + + // reaction 19: h2 + oh => h + h2o + qf[51] = sc[1] * sc[4]; + qr[51] = 0.0; + + // reaction 20: h + h2o => h2 + oh + qf[52] = sc[0] * sc[5]; + qr[52] = 0.0; + + // reaction 23: h2o2 + oh => h2o + ho2 + qf[53] = sc[4] * sc[12]; + qr[53] = 0.0; + + // reaction 24: h2o + ho2 => h2o2 + oh + qf[54] = sc[5] * sc[11]; + qr[54] = 0.0; + + // reaction 25: c2h4 + o => ch3 + hco + qf[55] = sc[2] * sc[16]; + qr[55] = 0.0; + + // reaction 26: ch3 + hco => c2h4 + o + qf[56] = sc[7] * sc[9]; + qr[56] = 0.0; + + // reaction 28: c2h6 + h => c2h5 + h2 + qf[57] = sc[0] * sc[15]; + qr[57] = 0.0; + + // reaction 29: c2h5 + h2 => c2h6 + h + qf[58] = sc[1] * sc[17]; + qr[58] = 0.0; + + // reaction 30: c2h5 + o2 => c2h4 + ho2 + qf[59] = sc[3] * sc[17]; + qr[59] = 0.0; + + // reaction 31: c2h4 + ho2 => c2h5 + o2 + qf[60] = sc[11] * sc[16]; + qr[60] = 0.0; + + // reaction 32: c2h6 + oh => c2h5 + h2o + qf[61] = sc[4] * sc[15]; + qr[61] = 0.0; + + // reaction 33: c2h5 + h2o => c2h6 + oh + qf[62] = sc[5] * sc[17]; + qr[62] = 0.0; + + // reaction 34: c2h6 + o => c2h5 + oh + qf[63] = sc[2] * sc[15]; + qr[63] = 0.0; + + // reaction 35: c2h5 + oh => c2h6 + o + qf[64] = sc[4] * sc[17]; + qr[64] = 0.0; + + // reaction 36: ch3 + ho2 => ch3o + oh + qf[65] = sc[9] * sc[11]; + qr[65] = 0.0; + + // reaction 37: ch3o + oh => ch3 + ho2 + qf[66] = sc[4] * sc[14]; + qr[66] = 0.0; + + // reaction 38: co + ho2 => co2 + oh + qf[67] = sc[6] * sc[11]; + qr[67] = 0.0; + + // reaction 39: co2 + oh => co + ho2 + qf[68] = sc[4] * sc[8]; + qr[68] = 0.0; + + // reaction 45: co + o2 => co2 + o + qf[69] = sc[3] * sc[6]; + qr[69] = 0.0; + + // reaction 46: co2 + o => co + o2 + qf[70] = sc[2] * sc[8]; + qr[70] = 0.0; + + // reaction 47: h + hco => co + h2 + qf[71] = sc[0] * sc[7]; + qr[71] = 0.0; + + // reaction 48: co + h2 => h + hco + qf[72] = sc[1] * sc[6]; + qr[72] = 0.0; + + // reaction 49: hco + o => co + oh + qf[73] = sc[2] * sc[7]; + qr[73] = 0.0; + + // reaction 50: co + oh => hco + o + qf[74] = sc[4] * sc[6]; + qr[74] = 0.0; + + // reaction 53: ch2o + oh => h2o + hco + qf[75] = sc[4] * sc[13]; + qr[75] = 0.0; + + // reaction 54: h2o + hco => ch2o + oh + qf[76] = sc[5] * sc[7]; + qr[76] = 0.0; + + // reaction 55: ch2o + h => h2 + hco + qf[77] = sc[0] * sc[13]; + qr[77] = 0.0; + + // reaction 56: h2 + hco => ch2o + h + qf[78] = sc[1] * sc[7]; + qr[78] = 0.0; + + // reaction 57: ch2o + o => hco + oh + qf[79] = sc[2] * sc[13]; + qr[79] = 0.0; + + // reaction 58: hco + oh => ch2o + o + qf[80] = sc[4] * sc[7]; + qr[80] = 0.0; + + // reaction 59: ch3 + oh => ch2o + h2 + qf[81] = sc[4] * sc[9]; + qr[81] = 0.0; + + // reaction 60: ch2o + h2 => ch3 + oh + qf[82] = sc[1] * sc[13]; + qr[82] = 0.0; + + // reaction 61: ch3 + o => ch2o + h + qf[83] = sc[2] * sc[9]; + qr[83] = 0.0; + + // reaction 62: ch2o + h => ch3 + o + qf[84] = sc[0] * sc[13]; + qr[84] = 0.0; + + // reaction 63: ch3 + o2 => ch3o + o + qf[85] = sc[3] * sc[9]; + qr[85] = 0.0; + + // reaction 64: ch3o + o => ch3 + o2 + qf[86] = sc[2] * sc[14]; + qr[86] = 0.0; + + // reaction 65: ch2o + ch3 => ch4 + hco + qf[87] = sc[9] * sc[13]; + qr[87] = 0.0; + + // reaction 66: ch4 + hco => ch2o + ch3 + qf[88] = sc[7] * sc[10]; + qr[88] = 0.0; + + // reaction 67: ch3 + hco => ch4 + co + qf[89] = sc[7] * sc[9]; + qr[89] = 0.0; + + // reaction 68: ch4 + co => ch3 + hco + qf[90] = sc[6] * sc[10]; + qr[90] = 0.0; + + // reaction 71: ho2 + o => o2 + oh + qf[91] = sc[2] * sc[11]; + qr[91] = 0.0; + + // reaction 72: o2 + oh => ho2 + o + qf[92] = sc[3] * sc[4]; + qr[92] = 0.0; + + // reaction 73: hco + ho2 => ch2o + o2 + qf[93] = sc[7] * sc[11]; + qr[93] = 0.0; + + // reaction 74: ch2o + o2 => hco + ho2 + qf[94] = sc[3] * sc[13]; + qr[94] = 0.0; + + // reaction 75: ch3o + o2 => ch2o + ho2 + qf[95] = sc[3] * sc[14]; + qr[95] = 0.0; + + // reaction 76: ch2o + ho2 => ch3o + o2 + qf[96] = sc[11] * sc[13]; + qr[96] = 0.0; + + // reaction 77: ch3 + ho2 => ch4 + o2 + qf[97] = sc[9] * sc[11]; + qr[97] = 0.0; + + // reaction 78: ch4 + o2 => ch3 + ho2 + qf[98] = sc[3] * sc[10]; + qr[98] = 0.0; + + // reaction 79: hco + o2 => co + ho2 + qf[99] = sc[3] * sc[7]; + qr[99] = 0.0; + + // reaction 80: co + ho2 => hco + o2 + qf[100] = sc[6] * sc[11]; + qr[100] = 0.0; + + // reaction 81: h + ho2 => 2 oh + qf[101] = sc[0] * sc[11]; + qr[101] = 0.0; + + // reaction 82: 2 oh => h + ho2 + qf[102] = (sc[4] * sc[4]); + qr[102] = 0.0; + + // reaction 83: h + ho2 => h2 + o2 + qf[103] = sc[0] * sc[11]; + qr[103] = 0.0; + + // reaction 84: h2 + o2 => h + ho2 + qf[104] = sc[1] * sc[3]; + qr[104] = 0.0; + + // reaction 85: ho2 + oh => h2o + o2 + qf[105] = sc[4] * sc[11]; + qr[105] = 0.0; + + // reaction 86: h2o + o2 => ho2 + oh + qf[106] = sc[3] * sc[5]; + qr[106] = 0.0; + + // reaction 87: h2o2 + o2 => 2 ho2 + qf[107] = sc[3] * sc[12]; + qr[107] = 0.0; + + // reaction 88: 2 ho2 => h2o2 + o2 + qf[108] = (sc[11] * sc[11]); + qr[108] = 0.0; + + // reaction 90: h + h2o2 => h2o + oh + qf[109] = sc[0] * sc[12]; + qr[109] = 0.0; + + // reaction 91: h2o + oh => h + h2o2 + qf[110] = sc[4] * sc[5]; + qr[110] = 0.0; + + // reaction 92: ch4 + ho2 => ch3 + h2o2 + qf[111] = sc[10] * sc[11]; + qr[111] = 0.0; + + // reaction 93: ch3 + h2o2 => ch4 + ho2 + qf[112] = sc[9] * sc[12]; + qr[112] = 0.0; + + // reaction 94: ch2o + ho2 => h2o2 + hco + qf[113] = sc[11] * sc[13]; + qr[113] = 0.0; + + // reaction 95: h2o2 + hco => ch2o + ho2 + qf[114] = sc[7] * sc[12]; + qr[114] = 0.0; + + // reaction 103: c2h3 + c2h5 => 2 c2h4 + qf[115] = sc[17] * sc[19]; + qr[115] = 0.0; + + // reaction 104: 2 c2h4 => c2h3 + c2h5 + qf[116] = (sc[16] * sc[16]); + qr[116] = 0.0; + + // reaction 106: c2h4 + h => c2h3 + h2 + qf[117] = sc[0] * sc[16]; + qr[117] = 0.0; + + // reaction 107: c2h3 + h2 => c2h4 + h + qf[118] = sc[1] * sc[19]; + qr[118] = 0.0; + + // reaction 108: c2h4 + oh => c2h3 + h2o + qf[119] = sc[4] * sc[16]; + qr[119] = 0.0; + + // reaction 109: c2h3 + h2o => c2h4 + oh + qf[120] = sc[5] * sc[19]; + qr[120] = 0.0; + + // reaction 110: c2h2 + o2 => hcco + oh + qf[121] = sc[3] * sc[18]; + qr[121] = 0.0; + + // reaction 111: hcco + oh => c2h2 + o2 + qf[122] = sc[4] * sc[21]; + qr[122] = 0.0; + + // reaction 112: c2h3 + o2 => c2h2 + ho2 + qf[123] = sc[3] * sc[19]; + qr[123] = 0.0; + + // reaction 113: c2h2 + ho2 => c2h3 + o2 + qf[124] = sc[11] * sc[18]; + qr[124] = 0.0; + + // reaction 114: h2o2 + o => ho2 + oh + qf[125] = sc[2] * sc[12]; + qr[125] = 0.0; + + // reaction 115: ho2 + oh => h2o2 + o + qf[126] = sc[4] * sc[11]; + qr[126] = 0.0; + + // reaction 116: c2h2 + o => h + hcco + qf[127] = sc[2] * sc[18]; + qr[127] = 0.0; + + // reaction 117: h + hcco => c2h2 + o + qf[128] = sc[0] * sc[21]; + qr[128] = 0.0; + + // reaction 118: c2h2 + oh => ch2co + h + qf[129] = sc[4] * sc[18]; + qr[129] = 0.0; + + // reaction 119: ch2co + h => c2h2 + oh + qf[130] = sc[0] * sc[20]; + qr[130] = 0.0; + + // reaction 120: ch2co + h => ch3 + co + qf[131] = sc[0] * sc[20]; + qr[131] = 0.0; + + // reaction 121: ch3 + co => ch2co + h + qf[132] = sc[6] * sc[9]; + qr[132] = 0.0; + + // reaction 122: ch2co + o => hcco + oh + qf[133] = sc[2] * sc[20]; + qr[133] = 0.0; + + // reaction 123: hcco + oh => ch2co + o + qf[134] = sc[4] * sc[21]; + qr[134] = 0.0; + + // reaction 124: ch2co + oh => h2o + hcco + qf[135] = sc[4] * sc[20]; + qr[135] = 0.0; + + // reaction 125: h2o + hcco => ch2co + oh + qf[136] = sc[5] * sc[21]; + qr[136] = 0.0; + + // reaction 126: ch2co + h => h2 + hcco + qf[137] = sc[0] * sc[20]; + qr[137] = 0.0; + + // reaction 127: h2 + hcco => ch2co + h + qf[138] = sc[1] * sc[21]; + qr[138] = 0.0; + + // reaction 128: hcco + oh => 2 hco + qf[139] = sc[4] * sc[21]; + qr[139] = 0.0; + + // reaction 129: 2 hco => hcco + oh + qf[140] = (sc[7] * sc[7]); + qr[140] = 0.0; + + // reaction 130: h + hcco => ch2(s) + co + qf[141] = sc[0] * sc[21]; + qr[141] = 0.0; + + // reaction 131: ch2(s) + co => h + hcco + qf[142] = sc[6] * sc[50]; + qr[142] = 0.0; + + // reaction 132: hcco + o => 2 co + h + qf[143] = sc[2] * sc[21]; + qr[143] = 0.0; + + // reaction 133: c2h6 + o2 => c2h5 + ho2 + qf[144] = sc[3] * sc[15]; + qr[144] = 0.0; + + // reaction 134: c2h5 + ho2 => c2h6 + o2 + qf[145] = sc[11] * sc[17]; + qr[145] = 0.0; + + // reaction 135: c2h6 + ho2 => c2h5 + h2o2 + qf[146] = sc[11] * sc[15]; + qr[146] = 0.0; + + // reaction 136: c2h5 + h2o2 => c2h6 + ho2 + qf[147] = sc[12] * sc[17]; + qr[147] = 0.0; + + // reaction 137: c2h3 + ch3 => c2h2 + ch4 + qf[148] = sc[9] * sc[19]; + qr[148] = 0.0; + + // reaction 138: c2h2 + ch4 => c2h3 + ch3 + qf[149] = sc[10] * sc[18]; + qr[149] = 0.0; + + // reaction 139: c2h5 + ch3 => c2h4 + ch4 + qf[150] = sc[9] * sc[17]; + qr[150] = 0.0; + + // reaction 140: c2h4 + ch4 => c2h5 + ch3 + qf[151] = sc[10] * sc[16]; + qr[151] = 0.0; + + // reaction 141: c2h3 + h => c2h2 + h2 + qf[152] = sc[0] * sc[19]; + qr[152] = 0.0; + + // reaction 142: c2h2 + h2 => c2h3 + h + qf[153] = sc[1] * sc[18]; + qr[153] = 0.0; + + // reaction 143: c2h5 + h => 2 ch3 + qf[154] = sc[0] * sc[17]; + qr[154] = 0.0; + + // reaction 144: 2 ch3 => c2h5 + h + qf[155] = (sc[9] * sc[9]); + qr[155] = 0.0; + + // reaction 145: c2h3 + o2 => ch2o + hco + qf[156] = sc[3] * sc[19]; + qr[156] = 0.0; + + // reaction 146: ch2o + hco => c2h3 + o2 + qf[157] = sc[7] * sc[13]; + qr[157] = 0.0; + + // reaction 147: c2h6 => c2h5 + h + qf[158] = sc[15]; + qr[158] = 0.0; + + // reaction 148: c2h5 + h => c2h6 + qf[159] = sc[0] * sc[17]; + qr[159] = 0.0; + + // reaction 149: c2h4 + ch3 => c2h3 + ch4 + qf[160] = sc[9] * sc[16]; + qr[160] = 0.0; + + // reaction 150: c2h3 + ch4 => c2h4 + ch3 + qf[161] = sc[10] * sc[19]; + qr[161] = 0.0; + + // reaction 152: ch3cho => ch3 + hco + qf[162] = sc[24]; + qr[162] = 0.0; + + // reaction 153: ch3 + hco => ch3cho + qf[163] = sc[7] * sc[9]; + qr[163] = 0.0; + + // reaction 154: ch3cho + o2 => ch3co + ho2 + qf[164] = sc[3] * sc[24]; + qr[164] = 0.0; + + // reaction 155: ch3co + ho2 => ch3cho + o2 + qf[165] = sc[11] * sc[22]; + qr[165] = 0.0; + + // reaction 156: ch3cho + oh => ch3co + h2o + qf[166] = sc[4] * sc[24]; + qr[166] = 0.0; + + // reaction 157: ch3co + h2o => ch3cho + oh + qf[167] = sc[5] * sc[22]; + qr[167] = 0.0; + + // reaction 158: ch3cho + h => ch3co + h2 + qf[168] = sc[0] * sc[24]; + qr[168] = 0.0; + + // reaction 159: ch3co + h2 => ch3cho + h + qf[169] = sc[1] * sc[22]; + qr[169] = 0.0; + + // reaction 160: ch3cho + o => ch3co + oh + qf[170] = sc[2] * sc[24]; + qr[170] = 0.0; + + // reaction 161: ch3co + oh => ch3cho + o + qf[171] = sc[4] * sc[22]; + qr[171] = 0.0; + + // reaction 162: ch3cho + ho2 => ch3co + h2o2 + qf[172] = sc[11] * sc[24]; + qr[172] = 0.0; + + // reaction 163: ch3co + h2o2 => ch3cho + ho2 + qf[173] = sc[12] * sc[22]; + qr[173] = 0.0; + + // reaction 164: ch3 + ch3cho => ch3co + ch4 + qf[174] = sc[9] * sc[24]; + qr[174] = 0.0; + + // reaction 165: ch3co + ch4 => ch3 + ch3cho + qf[175] = sc[10] * sc[22]; + qr[175] = 0.0; + + // reaction 166: c3h5-a => c2h2 + ch3 + qf[176] = sc[47]; + qr[176] = 0.0; + + // reaction 167: c2h2 + ch3 => c3h5-a + qf[177] = sc[9] * sc[18]; + qr[177] = 0.0; + + // reaction 168: c3h6 => c2h3 + ch3 + qf[178] = sc[26]; + qr[178] = 0.0; + + // reaction 169: c2h3 + ch3 => c3h6 + qf[179] = sc[9] * sc[19]; + qr[179] = 0.0; + + // reaction 170: c2h2 + ch3 => c3h4-a + h + qf[180] = sc[9] * sc[18]; + qr[180] = 0.0; + + // reaction 171: c3h4-a + h => c2h2 + ch3 + qf[181] = sc[0] * sc[25]; + qr[181] = 0.0; + + // reaction 172: c3h6 => c3h5-a + h + qf[182] = sc[26]; + qr[182] = 0.0; + + // reaction 173: c3h5-a + h => c3h6 + qf[183] = sc[0] * sc[47]; + qr[183] = 0.0; + + // reaction 174: c3h6 + o => ch2co + ch3 + h + qf[184] = sc[2] * sc[26]; + qr[184] = 0.0; + + // reaction 175: ch2co + ch3 + h => c3h6 + o + qf[185] = sc[0] * sc[9] * sc[20]; + qr[185] = 0.0; + + // reaction 176: c3h6 + o => c2h5 + hco + qf[186] = sc[2] * sc[26]; + qr[186] = 0.0; + + // reaction 177: c2h5 + hco => c3h6 + o + qf[187] = sc[7] * sc[17]; + qr[187] = 0.0; + + // reaction 178: c3h6 + ho2 => c3h5-a + h2o2 + qf[188] = sc[11] * sc[26]; + qr[188] = 0.0; + + // reaction 179: c3h5-a + h2o2 => c3h6 + ho2 + qf[189] = sc[12] * sc[47]; + qr[189] = 0.0; + + // reaction 180: c3h6 + oh => c3h5-a + h2o + qf[190] = sc[4] * sc[26]; + qr[190] = 0.0; + + // reaction 181: c3h5-a + h2o => c3h6 + oh + qf[191] = sc[5] * sc[47]; + qr[191] = 0.0; + + // reaction 182: c4h6 => 2 c2h3 + qf[192] = sc[27]; + qr[192] = 0.0; + + // reaction 183: 2 c2h3 => c4h6 + qf[193] = (sc[19] * sc[19]); + qr[193] = 0.0; + + // reaction 184: c4h6 + oh => c2h5 + ch2co + qf[194] = sc[4] * sc[27]; + qr[194] = 0.0; + + // reaction 185: c2h5 + ch2co => c4h6 + oh + qf[195] = sc[17] * sc[20]; + qr[195] = 0.0; + + // reaction 186: c4h6 + oh => c3h5-a + ch2o + qf[196] = sc[4] * sc[27]; + qr[196] = 0.0; + + // reaction 187: c3h5-a + ch2o => c4h6 + oh + qf[197] = sc[13] * sc[47]; + qr[197] = 0.0; + + // reaction 188: c4h6 + oh => c2h3 + ch3cho + qf[198] = sc[4] * sc[27]; + qr[198] = 0.0; + + // reaction 189: c2h3 + ch3cho => c4h6 + oh + qf[199] = sc[19] * sc[24]; + qr[199] = 0.0; + + // reaction 190: c4h6 + o => c2h4 + ch2co + qf[200] = sc[2] * sc[27]; + qr[200] = 0.0; + + // reaction 191: c2h4 + ch2co => c4h6 + o + qf[201] = sc[16] * sc[20]; + qr[201] = 0.0; + + // reaction 192: c4h6 + o => c3h4-a + ch2o + qf[202] = sc[2] * sc[27]; + qr[202] = 0.0; + + // reaction 193: c3h4-a + ch2o => c4h6 + o + qf[203] = sc[13] * sc[25]; + qr[203] = 0.0; + + // reaction 194: c2h4 + o2 => c2h3 + ho2 + qf[204] = sc[3] * sc[16]; + qr[204] = 0.0; + + // reaction 195: c2h3 + ho2 => c2h4 + o2 + qf[205] = sc[11] * sc[19]; + qr[205] = 0.0; + + // reaction 198: nc3h7 => c2h4 + ch3 + qf[206] = sc[28]; + qr[206] = 0.0; + + // reaction 199: c2h4 + ch3 => nc3h7 + qf[207] = sc[9] * sc[16]; + qr[207] = 0.0; + + // reaction 200: nc3h7 => c3h6 + h + qf[208] = sc[28]; + qr[208] = 0.0; + + // reaction 201: c3h6 + h => nc3h7 + qf[209] = sc[0] * sc[26]; + qr[209] = 0.0; + + // reaction 202: nc3h7 + o2 => c3h6 + ho2 + qf[210] = sc[3] * sc[28]; + qr[210] = 0.0; + + // reaction 203: c3h6 + ho2 => nc3h7 + o2 + qf[211] = sc[11] * sc[26]; + qr[211] = 0.0; + + // reaction 204: c3h6 + o => c3h5-a + oh + qf[212] = sc[2] * sc[26]; + qr[212] = 0.0; + + // reaction 205: c3h5-a + oh => c3h6 + o + qf[213] = sc[4] * sc[47]; + qr[213] = 0.0; + + // reaction 206: c3h6 + h => c3h5-a + h2 + qf[214] = sc[0] * sc[26]; + qr[214] = 0.0; + + // reaction 207: c3h5-a + h2 => c3h6 + h + qf[215] = sc[1] * sc[47]; + qr[215] = 0.0; + + // reaction 208: c3h6 + h => c2h4 + ch3 + qf[216] = sc[0] * sc[26]; + qr[216] = 0.0; + + // reaction 209: c2h4 + ch3 => c3h6 + h + qf[217] = sc[9] * sc[16]; + qr[217] = 0.0; + + // reaction 210: c5h9 => c2h4 + c3h5-a + qf[218] = sc[35]; + qr[218] = 0.0; + + // reaction 211: c5h9 => c4h6 + ch3 + qf[219] = sc[35]; + qr[219] = 0.0; + + // reaction 212: c4h6 + ch3 => c5h9 + qf[220] = sc[9] * sc[27]; + qr[220] = 0.0; + + // reaction 213: c4h7 => c4h6 + h + qf[221] = sc[29]; + qr[221] = 0.0; + + // reaction 214: c4h6 + h => c4h7 + qf[222] = sc[0] * sc[27]; + qr[222] = 0.0; + + // reaction 215: c4h7 => c2h3 + c2h4 + qf[223] = sc[29]; + qr[223] = 0.0; + + // reaction 216: c2h3 + c2h4 => c4h7 + qf[224] = sc[16] * sc[19]; + qr[224] = 0.0; + + // reaction 217: c4h6 + c4h8-1 => 2 c4h7 + qf[225] = sc[27] * sc[30]; + qr[225] = 0.0; + + // reaction 218: 2 c4h7 => c4h6 + c4h8-1 + qf[226] = (sc[29] * sc[29]); + qr[226] = 0.0; + + // reaction 219: c4h7 + ch3 => c4h6 + ch4 + qf[227] = sc[9] * sc[29]; + qr[227] = 0.0; + + // reaction 220: c4h6 + ch4 => c4h7 + ch3 + qf[228] = sc[10] * sc[27]; + qr[228] = 0.0; + + // reaction 221: c3h5-a + c4h7 => c3h6 + c4h6 + qf[229] = sc[29] * sc[47]; + qr[229] = 0.0; + + // reaction 222: c3h6 + c4h6 => c3h5-a + c4h7 + qf[230] = sc[26] * sc[27]; + qr[230] = 0.0; + + // reaction 223: c4h7 + o2 => c4h6 + ho2 + qf[231] = sc[3] * sc[29]; + qr[231] = 0.0; + + // reaction 224: c4h6 + ho2 => c4h7 + o2 + qf[232] = sc[11] * sc[27]; + qr[232] = 0.0; + + // reaction 225: c4h7 + h => c4h6 + h2 + qf[233] = sc[0] * sc[29]; + qr[233] = 0.0; + + // reaction 226: c4h6 + h2 => c4h7 + h + qf[234] = sc[1] * sc[27]; + qr[234] = 0.0; + + // reaction 227: c2h5 + c4h7 => c2h6 + c4h6 + qf[235] = sc[17] * sc[29]; + qr[235] = 0.0; + + // reaction 228: c2h6 + c4h6 => c2h5 + c4h7 + qf[236] = sc[15] * sc[27]; + qr[236] = 0.0; + + // reaction 229: c2h5 + c4h7 => c2h4 + c4h8-1 + qf[237] = sc[17] * sc[29]; + qr[237] = 0.0; + + // reaction 230: c2h4 + c4h8-1 => c2h5 + c4h7 + qf[238] = sc[16] * sc[30]; + qr[238] = 0.0; + + // reaction 231: c2h3 + c4h7 => c2h4 + c4h6 + qf[239] = sc[19] * sc[29]; + qr[239] = 0.0; + + // reaction 232: c2h4 + c4h6 => c2h3 + c4h7 + qf[240] = sc[16] * sc[27]; + qr[240] = 0.0; + + // reaction 233: c4h8-1 => c3h5-a + ch3 + qf[241] = sc[30]; + qr[241] = 0.0; + + // reaction 234: c3h5-a + ch3 => c4h8-1 + qf[242] = sc[9] * sc[47]; + qr[242] = 0.0; + + // reaction 235: c4h8-1 => c2h3 + c2h5 + qf[243] = sc[30]; + qr[243] = 0.0; + + // reaction 236: c2h3 + c2h5 => c4h8-1 + qf[244] = sc[17] * sc[19]; + qr[244] = 0.0; + + // reaction 237: c4h8-1 => c4h7 + h + qf[245] = sc[30]; + qr[245] = 0.0; + + // reaction 238: c4h7 + h => c4h8-1 + qf[246] = sc[0] * sc[29]; + qr[246] = 0.0; + + // reaction 239: c4h8-1 + ch3 => c4h7 + ch4 + qf[247] = sc[9] * sc[30]; + qr[247] = 0.0; + + // reaction 240: c4h7 + ch4 => c4h8-1 + ch3 + qf[248] = sc[10] * sc[29]; + qr[248] = 0.0; + + // reaction 241: c4h8-1 + h => c4h7 + h2 + qf[249] = sc[0] * sc[30]; + qr[249] = 0.0; + + // reaction 242: c4h7 + h2 => c4h8-1 + h + qf[250] = sc[1] * sc[29]; + qr[250] = 0.0; + + // reaction 243: c4h8-1 + oh => c4h7 + h2o + qf[251] = sc[4] * sc[30]; + qr[251] = 0.0; + + // reaction 244: c4h7 + h2o => c4h8-1 + oh + qf[252] = sc[5] * sc[29]; + qr[252] = 0.0; + + // reaction 245: c3h5-a + c4h8-1 => c3h6 + c4h7 + qf[253] = sc[30] * sc[47]; + qr[253] = 0.0; + + // reaction 246: c3h6 + c4h7 => c3h5-a + c4h8-1 + qf[254] = sc[26] * sc[29]; + qr[254] = 0.0; + + // reaction 247: c4h8-1 + ho2 => c4h7 + h2o2 + qf[255] = sc[11] * sc[30]; + qr[255] = 0.0; + + // reaction 248: c4h7 + h2o2 => c4h8-1 + ho2 + qf[256] = sc[12] * sc[29]; + qr[256] = 0.0; + + // reaction 249: c4h8-1 + o2 => c4h7 + ho2 + qf[257] = sc[3] * sc[30]; + qr[257] = 0.0; + + // reaction 250: c4h7 + ho2 => c4h8-1 + o2 + qf[258] = sc[11] * sc[29]; + qr[258] = 0.0; + + // reaction 251: pc4h9 => c2h4 + c2h5 + qf[259] = sc[31]; + qr[259] = 0.0; + + // reaction 252: c2h4 + c2h5 => pc4h9 + qf[260] = sc[16] * sc[17]; + qr[260] = 0.0; + + // reaction 253: pc4h9 => c4h8-1 + h + qf[261] = sc[31]; + qr[261] = 0.0; + + // reaction 254: c4h8-1 + h => pc4h9 + qf[262] = sc[0] * sc[30]; + qr[262] = 0.0; + + // reaction 255: o2 + pc4h9 => c4h8-1 + ho2 + qf[263] = sc[3] * sc[31]; + qr[263] = 0.0; + + // reaction 256: c4h8-1 + ho2 => o2 + pc4h9 + qf[264] = sc[11] * sc[30]; + qr[264] = 0.0; + + // reaction 257: ch3coch2 => ch2co + ch3 + qf[265] = sc[32]; + qr[265] = 0.0; + + // reaction 258: ch2co + ch3 => ch3coch2 + qf[266] = sc[9] * sc[20]; + qr[266] = 0.0; + + // reaction 259: c2h5co => c2h5 + co + qf[267] = sc[34]; + qr[267] = 0.0; + + // reaction 260: c2h5 + co => c2h5co + qf[268] = sc[6] * sc[17]; + qr[268] = 0.0; + + // reaction 261: c2h5cho + h => c2h5co + h2 + qf[269] = sc[0] * sc[33]; + qr[269] = 0.0; + + // reaction 262: c2h5co + h2 => c2h5cho + h + qf[270] = sc[1] * sc[34]; + qr[270] = 0.0; + + // reaction 263: c2h5cho + o => c2h5co + oh + qf[271] = sc[2] * sc[33]; + qr[271] = 0.0; + + // reaction 264: c2h5co + oh => c2h5cho + o + qf[272] = sc[4] * sc[34]; + qr[272] = 0.0; + + // reaction 265: c2h5cho + oh => c2h5co + h2o + qf[273] = sc[4] * sc[33]; + qr[273] = 0.0; + + // reaction 266: c2h5co + h2o => c2h5cho + oh + qf[274] = sc[5] * sc[34]; + qr[274] = 0.0; + + // reaction 267: c2h5cho + ch3 => c2h5co + ch4 + qf[275] = sc[9] * sc[33]; + qr[275] = 0.0; + + // reaction 268: c2h5co + ch4 => c2h5cho + ch3 + qf[276] = sc[10] * sc[34]; + qr[276] = 0.0; + + // reaction 269: c2h5cho + ho2 => c2h5co + h2o2 + qf[277] = sc[11] * sc[33]; + qr[277] = 0.0; + + // reaction 270: c2h5co + h2o2 => c2h5cho + ho2 + qf[278] = sc[12] * sc[34]; + qr[278] = 0.0; + + // reaction 271: c2h5 + c2h5cho => c2h5co + c2h6 + qf[279] = sc[17] * sc[33]; + qr[279] = 0.0; + + // reaction 272: c2h5co + c2h6 => c2h5 + c2h5cho + qf[280] = sc[15] * sc[34]; + qr[280] = 0.0; + + // reaction 273: c2h5cho => c2h5 + hco + qf[281] = sc[33]; + qr[281] = 0.0; + + // reaction 274: c2h5 + hco => c2h5cho + qf[282] = sc[7] * sc[17]; + qr[282] = 0.0; + + // reaction 275: c2h5cho + o2 => c2h5co + ho2 + qf[283] = sc[3] * sc[33]; + qr[283] = 0.0; + + // reaction 276: c2h5co + ho2 => c2h5cho + o2 + qf[284] = sc[11] * sc[34]; + qr[284] = 0.0; + + // reaction 277: c2h3 + c2h5cho => c2h4 + c2h5co + qf[285] = sc[19] * sc[33]; + qr[285] = 0.0; + + // reaction 278: c2h4 + c2h5co => c2h3 + c2h5cho + qf[286] = sc[16] * sc[34]; + qr[286] = 0.0; + + // reaction 279: c2h5cho + c3h5-a => c2h5co + c3h6 + qf[287] = sc[33] * sc[47]; + qr[287] = 0.0; + + // reaction 280: c2h5co + c3h6 => c2h5cho + c3h5-a + qf[288] = sc[26] * sc[34]; + qr[288] = 0.0; + + // reaction 281: c5h10-1 => c2h5 + c3h5-a + qf[289] = sc[36]; + qr[289] = 0.0; + + // reaction 282: c2h5 + c3h5-a => c5h10-1 + qf[290] = sc[17] * sc[47]; + qr[290] = 0.0; + + // reaction 283: c5h10-1 + h => c5h9 + h2 + qf[291] = sc[0] * sc[36]; + qr[291] = 0.0; + + // reaction 284: c5h9 + h2 => c5h10-1 + h + qf[292] = sc[1] * sc[35]; + qr[292] = 0.0; + + // reaction 285: c5h10-1 + o => c5h9 + oh + qf[293] = sc[2] * sc[36]; + qr[293] = 0.0; + + // reaction 286: c5h9 + oh => c5h10-1 + o + qf[294] = sc[4] * sc[35]; + qr[294] = 0.0; + + // reaction 287: c5h10-1 + o => hco + pc4h9 + qf[295] = sc[2] * sc[36]; + qr[295] = 0.0; + + // reaction 288: c5h10-1 + o => ch3co + nc3h7 + qf[296] = sc[2] * sc[36]; + qr[296] = 0.0; + + // reaction 289: c5h10-1 + oh => c5h9 + h2o + qf[297] = sc[4] * sc[36]; + qr[297] = 0.0; + + // reaction 290: c5h9 + h2o => c5h10-1 + oh + qf[298] = sc[5] * sc[35]; + qr[298] = 0.0; + + // reaction 291: c5h10-1 + oh => ch2o + pc4h9 + qf[299] = sc[4] * sc[36]; + qr[299] = 0.0; + + // reaction 292: c5h10-1 + oh => ch3cho + nc3h7 + qf[300] = sc[4] * sc[36]; + qr[300] = 0.0; + + // reaction 293: c5h10-1 + ch3 => c5h9 + ch4 + qf[301] = sc[9] * sc[36]; + qr[301] = 0.0; + + // reaction 294: c5h9 + ch4 => c5h10-1 + ch3 + qf[302] = sc[10] * sc[35]; + qr[302] = 0.0; + + // reaction 295: h + h2o2 => h2 + ho2 + qf[303] = sc[0] * sc[12]; + qr[303] = 0.0; + + // reaction 296: h2 + ho2 => h + h2o2 + qf[304] = sc[1] * sc[11]; + qr[304] = 0.0; + + // reaction 297: hco + o => co2 + h + qf[305] = sc[2] * sc[7]; + qr[305] = 0.0; + + // reaction 298: co2 + h => hco + o + qf[306] = sc[0] * sc[8]; + qr[306] = 0.0; + + // reaction 299: ch3co + h => ch2co + h2 + qf[307] = sc[0] * sc[22]; + qr[307] = 0.0; + + // reaction 300: ch2co + h2 => ch3co + h + qf[308] = sc[1] * sc[20]; + qr[308] = 0.0; + + // reaction 301: ch3co + o => ch2co + oh + qf[309] = sc[2] * sc[22]; + qr[309] = 0.0; + + // reaction 302: ch2co + oh => ch3co + o + qf[310] = sc[4] * sc[20]; + qr[310] = 0.0; + + // reaction 303: ch3 + ch3co => ch2co + ch4 + qf[311] = sc[9] * sc[22]; + qr[311] = 0.0; + + // reaction 304: ch2co + ch4 => ch3 + ch3co + qf[312] = sc[10] * sc[20]; + qr[312] = 0.0; + + // reaction 305: c2h4 + o => ch2cho + h + qf[313] = sc[2] * sc[16]; + qr[313] = 0.0; + + // reaction 306: ch2cho + h => c2h4 + o + qf[314] = sc[0] * sc[23]; + qr[314] = 0.0; + + // reaction 307: c2h5 + o => ch3cho + h + qf[315] = sc[2] * sc[17]; + qr[315] = 0.0; + + // reaction 308: ch3cho + h => c2h5 + o + qf[316] = sc[0] * sc[24]; + qr[316] = 0.0; + + // reaction 309: c2h3 + c2h4 => c4h6 + h + qf[317] = sc[16] * sc[19]; + qr[317] = 0.0; + + // reaction 310: c4h6 + h => c2h3 + c2h4 + qf[318] = sc[0] * sc[27]; + qr[318] = 0.0; + + // reaction 313: c2h5o + o2 => ch3cho + ho2 + qf[319] = sc[3] * sc[37]; + qr[319] = 0.0; + + // reaction 314: ch3cho + ho2 => c2h5o + o2 + qf[320] = sc[11] * sc[24]; + qr[320] = 0.0; + + // reaction 315: h2o2 + o2 => 2 ho2 + qf[321] = sc[3] * sc[12]; + qr[321] = 0.0; + + // reaction 316: 2 ho2 => h2o2 + o2 + qf[322] = (sc[11] * sc[11]); + qr[322] = 0.0; + + // reaction 317: c2h3 + o2 => ch2cho + o + qf[323] = sc[3] * sc[19]; + qr[323] = 0.0; + + // reaction 318: ch2cho + o => c2h3 + o2 + qf[324] = sc[2] * sc[23]; + qr[324] = 0.0; + + // reaction 321: ch3o2h => ch3o + oh + qf[325] = sc[39]; + qr[325] = 0.0; + + // reaction 322: ch3o + oh => ch3o2h + qf[326] = sc[4] * sc[14]; + qr[326] = 0.0; + + // reaction 323: c3h2 + o2 => co + h + hcco + qf[327] = sc[3] * sc[49]; + qr[327] = 0.0; + + // reaction 324: ch2o + ch3o2 => ch3o2h + hco + qf[328] = sc[13] * sc[38]; + qr[328] = 0.0; + + // reaction 325: ch3o2h + hco => ch2o + ch3o2 + qf[329] = sc[7] * sc[39]; + qr[329] = 0.0; + + // reaction 326: c2h4 + ch3o2 => c2h3 + ch3o2h + qf[330] = sc[16] * sc[38]; + qr[330] = 0.0; + + // reaction 327: c2h3 + ch3o2h => c2h4 + ch3o2 + qf[331] = sc[19] * sc[39]; + qr[331] = 0.0; + + // reaction 328: ch3o2 + ch4 => ch3 + ch3o2h + qf[332] = sc[10] * sc[38]; + qr[332] = 0.0; + + // reaction 329: ch3 + ch3o2h => ch3o2 + ch4 + qf[333] = sc[9] * sc[39]; + qr[333] = 0.0; + + // reaction 330: c2h5 + ho2 => c2h5o + oh + qf[334] = sc[11] * sc[17]; + qr[334] = 0.0; + + // reaction 331: c2h5o + oh => c2h5 + ho2 + qf[335] = sc[4] * sc[37]; + qr[335] = 0.0; + + // reaction 332: ch3 + ch3o2 => 2 ch3o + qf[336] = sc[9] * sc[38]; + qr[336] = 0.0; + + // reaction 333: 2 ch3o => ch3 + ch3o2 + qf[337] = (sc[14] * sc[14]); + qr[337] = 0.0; + + // reaction 334: c2h5 + ch3o2 => c2h5o + ch3o + qf[338] = sc[17] * sc[38]; + qr[338] = 0.0; + + // reaction 335: c2h5o + ch3o => c2h5 + ch3o2 + qf[339] = sc[14] * sc[37]; + qr[339] = 0.0; + + // reaction 336: ch3o2 + ho2 => ch3o2h + o2 + qf[340] = sc[11] * sc[38]; + qr[340] = 0.0; + + // reaction 337: ch3o2h + o2 => ch3o2 + ho2 + qf[341] = sc[3] * sc[39]; + qr[341] = 0.0; + + // reaction 338: h2o2 + oh => h2o + ho2 + qf[342] = sc[4] * sc[12]; + qr[342] = 0.0; + + // reaction 339: h2o + ho2 => h2o2 + oh + qf[343] = sc[5] * sc[11]; + qr[343] = 0.0; + + // reaction 340: 2 ch3o2 => 2 ch3o + o2 + qf[344] = (sc[38] * sc[38]); + qr[344] = 0.0; + + // reaction 341: c2h6 + ch3o2 => c2h5 + ch3o2h + qf[345] = sc[15] * sc[38]; + qr[345] = 0.0; + + // reaction 342: c2h5 + ch3o2h => c2h6 + ch3o2 + qf[346] = sc[17] * sc[39]; + qr[346] = 0.0; + + // reaction 345: ch3cho + ch3o2 => ch3co + ch3o2h + qf[347] = sc[24] * sc[38]; + qr[347] = 0.0; + + // reaction 346: ch3co + ch3o2h => ch3cho + ch3o2 + qf[348] = sc[22] * sc[39]; + qr[348] = 0.0; + + // reaction 347: c2h3co => c2h3 + co + qf[349] = sc[40]; + qr[349] = 0.0; + + // reaction 348: c2h3 + co => c2h3co + qf[350] = sc[6] * sc[19]; + qr[350] = 0.0; + + // reaction 349: c2h3cho + oh => c2h3co + h2o + qf[351] = sc[4] * sc[41]; + qr[351] = 0.0; + + // reaction 350: c2h3co + h2o => c2h3cho + oh + qf[352] = sc[5] * sc[40]; + qr[352] = 0.0; + + // reaction 351: c2h3cho + h => c2h3co + h2 + qf[353] = sc[0] * sc[41]; + qr[353] = 0.0; + + // reaction 352: c2h3co + h2 => c2h3cho + h + qf[354] = sc[1] * sc[40]; + qr[354] = 0.0; + + // reaction 353: c2h3cho + o => c2h3co + oh + qf[355] = sc[2] * sc[41]; + qr[355] = 0.0; + + // reaction 354: c2h3co + oh => c2h3cho + o + qf[356] = sc[4] * sc[40]; + qr[356] = 0.0; + + // reaction 355: c2h3cho + ho2 => c2h3co + h2o2 + qf[357] = sc[11] * sc[41]; + qr[357] = 0.0; + + // reaction 356: c2h3co + h2o2 => c2h3cho + ho2 + qf[358] = sc[12] * sc[40]; + qr[358] = 0.0; + + // reaction 357: c2h3cho + ch3 => c2h3co + ch4 + qf[359] = sc[9] * sc[41]; + qr[359] = 0.0; + + // reaction 358: c2h3co + ch4 => c2h3cho + ch3 + qf[360] = sc[10] * sc[40]; + qr[360] = 0.0; + + // reaction 359: c2h3cho + ch3o2 => c2h3co + ch3o2h + qf[361] = sc[38] * sc[41]; + qr[361] = 0.0; + + // reaction 360: c2h3co + ch3o2h => c2h3cho + ch3o2 + qf[362] = sc[39] * sc[40]; + qr[362] = 0.0; + + // reaction 361: c3h5o => c2h3cho + h + qf[363] = sc[42]; + qr[363] = 0.0; + + // reaction 362: c2h3cho + h => c3h5o + qf[364] = sc[0] * sc[41]; + qr[364] = 0.0; + + // reaction 363: c3h5o => c2h3 + ch2o + qf[365] = sc[42]; + qr[365] = 0.0; + + // reaction 364: c2h3 + ch2o => c3h5o + qf[366] = sc[13] * sc[19]; + qr[366] = 0.0; + + // reaction 365: c3h5o + o2 => c2h3cho + ho2 + qf[367] = sc[3] * sc[42]; + qr[367] = 0.0; + + // reaction 366: c2h3cho + ho2 => c3h5o + o2 + qf[368] = sc[11] * sc[41]; + qr[368] = 0.0; + + // reaction 367: c3h5-a + ho2 => c3h5o + oh + qf[369] = sc[11] * sc[47]; + qr[369] = 0.0; + + // reaction 368: c3h5o + oh => c3h5-a + ho2 + qf[370] = sc[4] * sc[42]; + qr[370] = 0.0; + + // reaction 369: c3h5-a + ch3o2 => c3h5o + ch3o + qf[371] = sc[38] * sc[47]; + qr[371] = 0.0; + + // reaction 370: c3h5o + ch3o => c3h5-a + ch3o2 + qf[372] = sc[14] * sc[42]; + qr[372] = 0.0; + + // reaction 371: c3h6 + ch3o2 => c3h5-a + ch3o2h + qf[373] = sc[26] * sc[38]; + qr[373] = 0.0; + + // reaction 372: c3h5-a + ch3o2h => c3h6 + ch3o2 + qf[374] = sc[39] * sc[47]; + qr[374] = 0.0; + + // reaction 373: ch3 + oh => ch2(s) + h2o + qf[375] = sc[4] * sc[9]; + qr[375] = 0.0; + + // reaction 374: ch2(s) + h2o => ch3 + oh + qf[376] = sc[5] * sc[50]; + qr[376] = 0.0; + + // reaction 375: c4h7o => c2h3 + ch3cho + qf[377] = sc[43]; + qr[377] = 0.0; + + // reaction 376: c2h3 + ch3cho => c4h7o + qf[378] = sc[19] * sc[24]; + qr[378] = 0.0; + + // reaction 377: c4h7o => c2h3cho + ch3 + qf[379] = sc[43]; + qr[379] = 0.0; + + // reaction 378: c2h3cho + ch3 => c4h7o + qf[380] = sc[9] * sc[41]; + qr[380] = 0.0; + + // reaction 379: c4h7 + ho2 => c4h7o + oh + qf[381] = sc[11] * sc[29]; + qr[381] = 0.0; + + // reaction 380: c4h7o + oh => c4h7 + ho2 + qf[382] = sc[4] * sc[43]; + qr[382] = 0.0; + + // reaction 381: c4h7 + ch3o2 => c4h7o + ch3o + qf[383] = sc[29] * sc[38]; + qr[383] = 0.0; + + // reaction 382: c4h7o + ch3o => c4h7 + ch3o2 + qf[384] = sc[14] * sc[43]; + qr[384] = 0.0; + + // reaction 383: c4h8-1 + oh => ch2o + nc3h7 + qf[385] = sc[4] * sc[30]; + qr[385] = 0.0; + + // reaction 384: ch2o + nc3h7 => c4h8-1 + oh + qf[386] = sc[13] * sc[28]; + qr[386] = 0.0; + + // reaction 385: c4h8-1 + o => c3h6 + ch2o + qf[387] = sc[2] * sc[30]; + qr[387] = 0.0; + + // reaction 386: c3h6 + ch2o => c4h8-1 + o + qf[388] = sc[13] * sc[26]; + qr[388] = 0.0; + + // reaction 387: c4h8-1 + o => c2h4 + ch3cho + qf[389] = sc[2] * sc[30]; + qr[389] = 0.0; + + // reaction 388: c2h4 + ch3cho => c4h8-1 + o + qf[390] = sc[16] * sc[24]; + qr[390] = 0.0; + + // reaction 389: c4h8-1 + o => c2h5 + ch3co + qf[391] = sc[2] * sc[30]; + qr[391] = 0.0; + + // reaction 390: c2h5 + ch3co => c4h8-1 + o + qf[392] = sc[17] * sc[22]; + qr[392] = 0.0; + + // reaction 391: c4h8-1 + oh => c2h5 + ch3cho + qf[393] = sc[4] * sc[30]; + qr[393] = 0.0; + + // reaction 392: c2h5 + ch3cho => c4h8-1 + oh + qf[394] = sc[17] * sc[24]; + qr[394] = 0.0; + + // reaction 393: c4h8-1 + oh => c2h6 + ch3co + qf[395] = sc[4] * sc[30]; + qr[395] = 0.0; + + // reaction 394: c2h6 + ch3co => c4h8-1 + oh + qf[396] = sc[15] * sc[22]; + qr[396] = 0.0; + + // reaction 395: c4h8-1 + o => c2h5co + ch3 + qf[397] = sc[2] * sc[30]; + qr[397] = 0.0; + + // reaction 396: c2h5co + ch3 => c4h8-1 + o + qf[398] = sc[9] * sc[34]; + qr[398] = 0.0; + + // reaction 397: c4h8-1 + oh => c2h5cho + ch3 + qf[399] = sc[4] * sc[30]; + qr[399] = 0.0; + + // reaction 398: c2h5cho + ch3 => c4h8-1 + oh + qf[400] = sc[9] * sc[33]; + qr[400] = 0.0; + + // reaction 399: c4h8-1 + oh => c2h5co + ch4 + qf[401] = sc[4] * sc[30]; + qr[401] = 0.0; + + // reaction 400: c2h5co + ch4 => c4h8-1 + oh + qf[402] = sc[10] * sc[34]; + qr[402] = 0.0; + + // reaction 401: c4h8-1 + ch3o2 => c4h7 + ch3o2h + qf[403] = sc[30] * sc[38]; + qr[403] = 0.0; + + // reaction 402: c4h7 + ch3o2h => c4h8-1 + ch3o2 + qf[404] = sc[29] * sc[39]; + qr[404] = 0.0; + + // reaction 403: c4h8ooh1-3o2 => c4h8ooh1-3 + o2 + qf[405] = sc[44]; + qr[405] = 0.0; + + // reaction 404: c4h8ooh1-3 + o2 => c4h8ooh1-3o2 + qf[406] = sc[3] * sc[45]; + qr[406] = 0.0; + + // reaction 405: c4h8ooh1-3o2 => nc4ket13 + oh + qf[407] = sc[44]; + qr[407] = 0.0; + + // reaction 406: nc4ket13 + oh => c4h8ooh1-3o2 + qf[408] = sc[4] * sc[51]; + qr[408] = 0.0; + + // reaction 407: c4h8ooh1-3 => c3h6 + ch2o + oh + qf[409] = sc[45]; + qr[409] = 0.0; + + // reaction 408: pc4h9o2 => c4h8ooh1-3 + qf[410] = sc[46]; + qr[410] = 0.0; + + // reaction 409: c4h8ooh1-3 => pc4h9o2 + qf[411] = sc[45]; + qr[411] = 0.0; + + // reaction 410: c2h5cho + ch3o2 => c2h5co + ch3o2h + qf[412] = sc[33] * sc[38]; + qr[412] = 0.0; + + // reaction 411: c2h5co + ch3o2h => c2h5cho + ch3o2 + qf[413] = sc[34] * sc[39]; + qr[413] = 0.0; + + // reaction 412: c2h5cho + c4h7 => c2h5co + c4h8-1 + qf[414] = sc[29] * sc[33]; + qr[414] = 0.0; + + // reaction 413: c2h5co + c4h8-1 => c2h5cho + c4h7 + qf[415] = sc[30] * sc[34]; + qr[415] = 0.0; + + // reaction 414: c3h4-a + ho2 => c2h4 + co + oh + qf[416] = sc[11] * sc[25]; + qr[416] = 0.0; + + // reaction 415: c2h4 + co + oh => c3h4-a + ho2 + qf[417] = sc[4] * sc[6] * sc[16]; + qr[417] = 0.0; + + // reaction 416: c3h4-a + ho2 => c3h3 + h2o2 + qf[418] = sc[11] * sc[25]; + qr[418] = 0.0; + + // reaction 417: c3h3 + h2o2 => c3h4-a + ho2 + qf[419] = sc[12] * sc[48]; + qr[419] = 0.0; + + // reaction 418: c3h6 + o2 => c3h5-a + ho2 + qf[420] = sc[3] * sc[26]; + qr[420] = 0.0; + + // reaction 419: c3h5-a + ho2 => c3h6 + o2 + qf[421] = sc[11] * sc[47]; + qr[421] = 0.0; + + // reaction 420: c3h6 + ch3 => c3h5-a + ch4 + qf[422] = sc[9] * sc[26]; + qr[422] = 0.0; + + // reaction 421: c3h5-a + ch4 => c3h6 + ch3 + qf[423] = sc[10] * sc[47]; + qr[423] = 0.0; + + // reaction 422: c2h5 + c3h6 => c2h6 + c3h5-a + qf[424] = sc[17] * sc[26]; + qr[424] = 0.0; + + // reaction 423: c2h6 + c3h5-a => c2h5 + c3h6 + qf[425] = sc[15] * sc[47]; + qr[425] = 0.0; + + // reaction 424: c3h5-a + ho2 => c2h3 + ch2o + oh + qf[426] = sc[11] * sc[47]; + qr[426] = 0.0; + + // reaction 425: c2h3 + ch2o + oh => c3h5-a + ho2 + qf[427] = sc[4] * sc[13] * sc[19]; + qr[427] = 0.0; + + // reaction 426: c3h5-a + h => c3h4-a + h2 + qf[428] = sc[0] * sc[47]; + qr[428] = 0.0; + + // reaction 427: c3h4-a + h2 => c3h5-a + h + qf[429] = sc[1] * sc[25]; + qr[429] = 0.0; + + // reaction 428: c3h5-a + ch3 => c3h4-a + ch4 + qf[430] = sc[9] * sc[47]; + qr[430] = 0.0; + + // reaction 429: c3h4-a + ch4 => c3h5-a + ch3 + qf[431] = sc[10] * sc[25]; + qr[431] = 0.0; + + // reaction 430: c2h5 + c3h5-a => c2h6 + c3h4-a + qf[432] = sc[17] * sc[47]; + qr[432] = 0.0; + + // reaction 431: c2h6 + c3h4-a => c2h5 + c3h5-a + qf[433] = sc[15] * sc[25]; + qr[433] = 0.0; + + // reaction 432: c2h5 + c3h5-a => c2h4 + c3h6 + qf[434] = sc[17] * sc[47]; + qr[434] = 0.0; + + // reaction 433: c2h4 + c3h6 => c2h5 + c3h5-a + qf[435] = sc[16] * sc[26]; + qr[435] = 0.0; + + // reaction 434: c2h3 + c3h5-a => c2h4 + c3h4-a + qf[436] = sc[19] * sc[47]; + qr[436] = 0.0; + + // reaction 435: c2h4 + c3h4-a => c2h3 + c3h5-a + qf[437] = sc[16] * sc[25]; + qr[437] = 0.0; + + // reaction 436: c3h4-a + c3h6 => 2 c3h5-a + qf[438] = sc[25] * sc[26]; + qr[438] = 0.0; + + // reaction 437: 2 c3h5-a => c3h4-a + c3h6 + qf[439] = (sc[47] * sc[47]); + qr[439] = 0.0; + + // reaction 438: c3h5-a + o2 => c2h3cho + oh + qf[440] = sc[3] * sc[47]; + qr[440] = 0.0; + + // reaction 439: c2h3cho + oh => c3h5-a + o2 + qf[441] = sc[4] * sc[41]; + qr[441] = 0.0; + + // reaction 442: c3h4-a + o2 => c3h3 + ho2 + qf[442] = sc[3] * sc[25]; + qr[442] = 0.0; + + // reaction 443: c3h3 + ho2 => c3h4-a + o2 + qf[443] = sc[11] * sc[48]; + qr[443] = 0.0; + + // reaction 444: c3h3 + h => c3h2 + h2 + qf[444] = sc[0] * sc[48]; + qr[444] = 0.0; + + // reaction 445: c3h2 + h2 => c3h3 + h + qf[445] = sc[1] * sc[49]; + qr[445] = 0.0; + + // reaction 446: c3h4-a + oh => c3h3 + h2o + qf[446] = sc[4] * sc[25]; + qr[446] = 0.0; + + // reaction 447: c3h3 + h2o => c3h4-a + oh + qf[447] = sc[5] * sc[48]; + qr[447] = 0.0; + + // reaction 448: c3h4-a + o => c2h4 + co + qf[448] = sc[2] * sc[25]; + qr[448] = 0.0; + + // reaction 449: c2h4 + co => c3h4-a + o + qf[449] = sc[6] * sc[16]; + qr[449] = 0.0; + + // reaction 450: c3h2 + oh => c2h2 + hco + qf[450] = sc[4] * sc[49]; + qr[450] = 0.0; + + // reaction 451: c2h2 + hco => c3h2 + oh + qf[451] = sc[7] * sc[18]; + qr[451] = 0.0; + + // reaction 452: c3h5-a => c3h4-a + h + qf[452] = sc[47]; + qr[452] = 0.0; + + // reaction 453: c3h4-a + h => c3h5-a + qf[453] = sc[0] * sc[25]; + qr[453] = 0.0; + + // reaction 454: c3h4-a + h => c3h3 + h2 + qf[454] = sc[0] * sc[25]; + qr[454] = 0.0; + + // reaction 455: c3h3 + h2 => c3h4-a + h + qf[455] = sc[1] * sc[48]; + qr[455] = 0.0; + + // reaction 456: c3h4-a + ch3 => c3h3 + ch4 + qf[456] = sc[9] * sc[25]; + qr[456] = 0.0; + + // reaction 457: c3h3 + ch4 => c3h4-a + ch3 + qf[457] = sc[10] * sc[48]; + qr[457] = 0.0; + + // reaction 458: c3h4-a + c3h5-a => c3h3 + c3h6 + qf[458] = sc[25] * sc[47]; + qr[458] = 0.0; + + // reaction 459: c3h3 + c3h6 => c3h4-a + c3h5-a + qf[459] = sc[26] * sc[48]; + qr[459] = 0.0; + + // reaction 460: c3h3 + oh => c3h2 + h2o + qf[460] = sc[4] * sc[48]; + qr[460] = 0.0; + + // reaction 461: c3h2 + h2o => c3h3 + oh + qf[461] = sc[5] * sc[49]; + qr[461] = 0.0; + + // reaction 462: c3h3 + o2 => ch2co + hco + qf[462] = sc[3] * sc[48]; + qr[462] = 0.0; + + // reaction 463: ch2co + hco => c3h3 + o2 + qf[463] = sc[7] * sc[20]; + qr[463] = 0.0; + + // reaction 464: pc4h9o2 => o2 + pc4h9 + qf[464] = sc[46]; + qr[464] = 0.0; + + // reaction 465: o2 + pc4h9 => pc4h9o2 + qf[465] = sc[3] * sc[31]; + qr[465] = 0.0; + + // reaction 466: ch2cho => ch2co + h + qf[466] = sc[23]; + qr[466] = 0.0; + + // reaction 467: ch2co + h => ch2cho + qf[467] = sc[0] * sc[20]; + qr[467] = 0.0; + + // reaction 468: ch2cho + o2 => ch2o + co + oh + qf[468] = sc[3] * sc[23]; + qr[468] = 0.0; + + // reaction 469: nc4ket13 => ch2cho + ch3cho + oh + qf[469] = sc[51]; + qr[469] = 0.0; + + // reaction 470: c3h5-a + o2 => c3h4-a + ho2 + qf[470] = sc[3] * sc[47]; + qr[470] = 0.0; + + // reaction 471: c3h4-a + ho2 => c3h5-a + o2 + qf[471] = sc[11] * sc[25]; + qr[471] = 0.0; + + // reaction 472: c3h5-a + o2 => ch2cho + ch2o + qf[472] = sc[3] * sc[47]; + qr[472] = 0.0; + + // reaction 473: ch2cho + ch2o => c3h5-a + o2 + qf[473] = sc[13] * sc[23]; + qr[473] = 0.0; + + // reaction 474: c3h5-a + o2 => c2h2 + ch2o + oh + qf[474] = sc[3] * sc[47]; + qr[474] = 0.0; + + // reaction 475: hcco + o2 => co2 + hco + qf[475] = sc[3] * sc[21]; + qr[475] = 0.0; + + // reaction 476: co2 + hco => hcco + o2 + qf[476] = sc[7] * sc[8]; + qr[476] = 0.0; + + // reaction 477: ch3 + o2 => ch2o + oh + qf[477] = sc[3] * sc[9]; + qr[477] = 0.0; + + // reaction 478: ch2o + oh => ch3 + o2 + qf[478] = sc[4] * sc[13]; + qr[478] = 0.0; + + // reaction 479: c2h4 + h2 => 2 ch3 + qf[479] = sc[1] * sc[16]; + qr[479] = 0.0; + + // reaction 480: 2 ch3 => c2h4 + h2 + qf[480] = (sc[9] * sc[9]); + qr[480] = 0.0; + + // reaction 481: nc3h7cho + o2 => ho2 + nc3h7co + qf[481] = sc[3] * sc[52]; + qr[481] = 0.0; + + // reaction 482: ho2 + nc3h7co => nc3h7cho + o2 + qf[482] = sc[11] * sc[53]; + qr[482] = 0.0; + + // reaction 483: nc3h7cho + oh => h2o + nc3h7co + qf[483] = sc[4] * sc[52]; + qr[483] = 0.0; + + // reaction 484: h2o + nc3h7co => nc3h7cho + oh + qf[484] = sc[5] * sc[53]; + qr[484] = 0.0; + + // reaction 485: h + nc3h7cho => h2 + nc3h7co + qf[485] = sc[0] * sc[52]; + qr[485] = 0.0; + + // reaction 486: h2 + nc3h7co => h + nc3h7cho + qf[486] = sc[1] * sc[53]; + qr[486] = 0.0; + + // reaction 487: nc3h7cho + o => nc3h7co + oh + qf[487] = sc[2] * sc[52]; + qr[487] = 0.0; + + // reaction 488: nc3h7co + oh => nc3h7cho + o + qf[488] = sc[4] * sc[53]; + qr[488] = 0.0; + + // reaction 489: ho2 + nc3h7cho => h2o2 + nc3h7co + qf[489] = sc[11] * sc[52]; + qr[489] = 0.0; + + // reaction 490: h2o2 + nc3h7co => ho2 + nc3h7cho + qf[490] = sc[12] * sc[53]; + qr[490] = 0.0; + + // reaction 491: ch3 + nc3h7cho => ch4 + nc3h7co + qf[491] = sc[9] * sc[52]; + qr[491] = 0.0; + + // reaction 492: ch4 + nc3h7co => ch3 + nc3h7cho + qf[492] = sc[10] * sc[53]; + qr[492] = 0.0; + + // reaction 493: ch3o2 + nc3h7cho => ch3o2h + nc3h7co + qf[493] = sc[38] * sc[52]; + qr[493] = 0.0; + + // reaction 494: ch3o2h + nc3h7co => ch3o2 + nc3h7cho + qf[494] = sc[39] * sc[53]; + qr[494] = 0.0; + + // reaction 495: nc3h7co => co + nc3h7 + qf[495] = sc[53]; + qr[495] = 0.0; + + // reaction 496: co + nc3h7 => nc3h7co + qf[496] = sc[6] * sc[28]; + qr[496] = 0.0; + + // reaction 497: c2h5coch2 => c2h5 + ch2co + qf[497] = sc[54]; + qr[497] = 0.0; + + // reaction 498: c2h5 + ch2co => c2h5coch2 + qf[498] = sc[17] * sc[20]; + qr[498] = 0.0; + + // reaction 499: nc3h7coch2 => ch2co + nc3h7 + qf[499] = sc[55]; + qr[499] = 0.0; + + // reaction 500: ch2co + nc3h7 => nc3h7coch2 + qf[500] = sc[20] * sc[28]; + qr[500] = 0.0; + + // reaction 501: nc4h9cho + o2 => ho2 + nc4h9co + qf[501] = sc[3] * sc[56]; + qr[501] = 0.0; + + // reaction 502: ho2 + nc4h9co => nc4h9cho + o2 + qf[502] = sc[11] * sc[57]; + qr[502] = 0.0; + + // reaction 503: nc4h9cho + oh => h2o + nc4h9co + qf[503] = sc[4] * sc[56]; + qr[503] = 0.0; + + // reaction 504: h2o + nc4h9co => nc4h9cho + oh + qf[504] = sc[5] * sc[57]; + qr[504] = 0.0; + + // reaction 505: h + nc4h9cho => h2 + nc4h9co + qf[505] = sc[0] * sc[56]; + qr[505] = 0.0; + + // reaction 506: h2 + nc4h9co => h + nc4h9cho + qf[506] = sc[1] * sc[57]; + qr[506] = 0.0; + + // reaction 507: nc4h9cho + o => nc4h9co + oh + qf[507] = sc[2] * sc[56]; + qr[507] = 0.0; + + // reaction 508: nc4h9co + oh => nc4h9cho + o + qf[508] = sc[4] * sc[57]; + qr[508] = 0.0; + + // reaction 509: ho2 + nc4h9cho => h2o2 + nc4h9co + qf[509] = sc[11] * sc[56]; + qr[509] = 0.0; + + // reaction 510: h2o2 + nc4h9co => ho2 + nc4h9cho + qf[510] = sc[12] * sc[57]; + qr[510] = 0.0; + + // reaction 511: ch3 + nc4h9cho => ch4 + nc4h9co + qf[511] = sc[9] * sc[56]; + qr[511] = 0.0; + + // reaction 512: ch4 + nc4h9co => ch3 + nc4h9cho + qf[512] = sc[10] * sc[57]; + qr[512] = 0.0; + + // reaction 513: ch3o2 + nc4h9cho => ch3o2h + nc4h9co + qf[513] = sc[38] * sc[56]; + qr[513] = 0.0; + + // reaction 514: ch3o2h + nc4h9co => ch3o2 + nc4h9cho + qf[514] = sc[39] * sc[57]; + qr[514] = 0.0; + + // reaction 515: nc4h9co => co + pc4h9 + qf[515] = sc[57]; + qr[515] = 0.0; + + // reaction 516: co + pc4h9 => nc4h9co + qf[516] = sc[6] * sc[31]; + qr[516] = 0.0; + + // reaction 517: ch2(s) + ch4 => 2 ch3 + qf[517] = sc[10] * sc[50]; + qr[517] = 0.0; + + // reaction 518: 2 ch3 => ch2(s) + ch4 + qf[518] = (sc[9] * sc[9]); + qr[518] = 0.0; + + // reaction 519: c2h6 + ch2(s) => c2h5 + ch3 + qf[519] = sc[15] * sc[50]; + qr[519] = 0.0; + + // reaction 520: c2h5 + ch3 => c2h6 + ch2(s) + qf[520] = sc[9] * sc[17]; + qr[520] = 0.0; + + // reaction 521: ch2(s) + o2 => co + h + oh + qf[521] = sc[3] * sc[50]; + qr[521] = 0.0; + + // reaction 522: ch2(s) + h2 => ch3 + h + qf[522] = sc[1] * sc[50]; + qr[522] = 0.0; + + // reaction 523: ch3 + h => ch2(s) + h2 + qf[523] = sc[0] * sc[9]; + qr[523] = 0.0; + + // reaction 524: ch2(s) + o => co + 2 h + qf[524] = sc[2] * sc[50]; + qr[524] = 0.0; + + // reaction 525: ch2(s) + oh => ch2o + h + qf[525] = sc[4] * sc[50]; + qr[525] = 0.0; + + // reaction 526: ch2o + h => ch2(s) + oh + qf[526] = sc[0] * sc[13]; + qr[526] = 0.0; + + // reaction 527: ch2(s) + co2 => ch2o + co + qf[527] = sc[8] * sc[50]; + qr[527] = 0.0; + + // reaction 528: ch2o + co => ch2(s) + co2 + qf[528] = sc[6] * sc[13]; + qr[528] = 0.0; + + // reaction 529: ch2(s) + ch3 => c2h4 + h + qf[529] = sc[9] * sc[50]; + qr[529] = 0.0; + + // reaction 530: c2h4 + h => ch2(s) + ch3 + qf[530] = sc[0] * sc[16]; + qr[530] = 0.0; + + // reaction 531: ch2(s) + ch2co => c2h4 + co + qf[531] = sc[20] * sc[50]; + qr[531] = 0.0; + + // reaction 532: c2h4 + co => ch2(s) + ch2co + qf[532] = sc[6] * sc[16]; + qr[532] = 0.0; + + // reaction 533: nc7h16 => c7h15-1 + h + qf[533] = sc[58]; + qr[533] = 0.0; + + // reaction 534: c7h15-1 + h => nc7h16 + qf[534] = sc[0] * sc[59]; + qr[534] = 0.0; + + // reaction 535: nc7h16 => c7h15-2 + h + qf[535] = sc[58]; + qr[535] = 0.0; + + // reaction 536: c7h15-2 + h => nc7h16 + qf[536] = sc[0] * sc[60]; + qr[536] = 0.0; + + // reaction 537: nc7h16 => c7h15-3 + h + qf[537] = sc[58]; + qr[537] = 0.0; + + // reaction 538: c7h15-3 + h => nc7h16 + qf[538] = sc[0] * sc[61]; + qr[538] = 0.0; + + // reaction 539: nc7h16 => c7h15-4 + h + qf[539] = sc[58]; + qr[539] = 0.0; + + // reaction 540: c7h15-4 + h => nc7h16 + qf[540] = sc[0] * sc[62]; + qr[540] = 0.0; + + // reaction 541: nc7h16 => nc3h7 + pc4h9 + qf[541] = sc[58]; + qr[541] = 0.0; + + // reaction 542: nc3h7 + pc4h9 => nc7h16 + qf[542] = sc[28] * sc[31]; + qr[542] = 0.0; + + // reaction 543: h + nc7h16 => c7h15-1 + h2 + qf[543] = sc[0] * sc[58]; + qr[543] = 0.0; + + // reaction 544: c7h15-1 + h2 => h + nc7h16 + qf[544] = sc[1] * sc[59]; + qr[544] = 0.0; + + // reaction 545: h + nc7h16 => c7h15-2 + h2 + qf[545] = sc[0] * sc[58]; + qr[545] = 0.0; + + // reaction 546: c7h15-2 + h2 => h + nc7h16 + qf[546] = sc[1] * sc[60]; + qr[546] = 0.0; + + // reaction 547: h + nc7h16 => c7h15-3 + h2 + qf[547] = sc[0] * sc[58]; + qr[547] = 0.0; + + // reaction 548: c7h15-3 + h2 => h + nc7h16 + qf[548] = sc[1] * sc[61]; + qr[548] = 0.0; + + // reaction 549: h + nc7h16 => c7h15-4 + h2 + qf[549] = sc[0] * sc[58]; + qr[549] = 0.0; + + // reaction 550: c7h15-4 + h2 => h + nc7h16 + qf[550] = sc[1] * sc[62]; + qr[550] = 0.0; + + // reaction 551: nc7h16 + o => c7h15-1 + oh + qf[551] = sc[2] * sc[58]; + qr[551] = 0.0; + + // reaction 552: c7h15-1 + oh => nc7h16 + o + qf[552] = sc[4] * sc[59]; + qr[552] = 0.0; + + // reaction 553: nc7h16 + o => c7h15-2 + oh + qf[553] = sc[2] * sc[58]; + qr[553] = 0.0; + + // reaction 554: c7h15-2 + oh => nc7h16 + o + qf[554] = sc[4] * sc[60]; + qr[554] = 0.0; + + // reaction 555: nc7h16 + o => c7h15-3 + oh + qf[555] = sc[2] * sc[58]; + qr[555] = 0.0; + + // reaction 556: c7h15-3 + oh => nc7h16 + o + qf[556] = sc[4] * sc[61]; + qr[556] = 0.0; + + // reaction 557: nc7h16 + o => c7h15-4 + oh + qf[557] = sc[2] * sc[58]; + qr[557] = 0.0; + + // reaction 558: c7h15-4 + oh => nc7h16 + o + qf[558] = sc[4] * sc[62]; + qr[558] = 0.0; + + // reaction 559: nc7h16 + oh => c7h15-1 + h2o + qf[559] = sc[4] * sc[58]; + qr[559] = 0.0; + + // reaction 560: c7h15-1 + h2o => nc7h16 + oh + qf[560] = sc[5] * sc[59]; + qr[560] = 0.0; + + // reaction 561: nc7h16 + oh => c7h15-2 + h2o + qf[561] = sc[4] * sc[58]; + qr[561] = 0.0; + + // reaction 562: c7h15-2 + h2o => nc7h16 + oh + qf[562] = sc[5] * sc[60]; + qr[562] = 0.0; + + // reaction 563: nc7h16 + oh => c7h15-3 + h2o + qf[563] = sc[4] * sc[58]; + qr[563] = 0.0; + + // reaction 564: c7h15-3 + h2o => nc7h16 + oh + qf[564] = sc[5] * sc[61]; + qr[564] = 0.0; + + // reaction 565: nc7h16 + oh => c7h15-4 + h2o + qf[565] = sc[4] * sc[58]; + qr[565] = 0.0; + + // reaction 566: c7h15-4 + h2o => nc7h16 + oh + qf[566] = sc[5] * sc[62]; + qr[566] = 0.0; + + // reaction 567: ho2 + nc7h16 => c7h15-1 + h2o2 + qf[567] = sc[11] * sc[58]; + qr[567] = 0.0; + + // reaction 568: c7h15-1 + h2o2 => ho2 + nc7h16 + qf[568] = sc[12] * sc[59]; + qr[568] = 0.0; + + // reaction 569: ho2 + nc7h16 => c7h15-2 + h2o2 + qf[569] = sc[11] * sc[58]; + qr[569] = 0.0; + + // reaction 570: c7h15-2 + h2o2 => ho2 + nc7h16 + qf[570] = sc[12] * sc[60]; + qr[570] = 0.0; + + // reaction 571: ho2 + nc7h16 => c7h15-3 + h2o2 + qf[571] = sc[11] * sc[58]; + qr[571] = 0.0; + + // reaction 572: c7h15-3 + h2o2 => ho2 + nc7h16 + qf[572] = sc[12] * sc[61]; + qr[572] = 0.0; + + // reaction 573: ho2 + nc7h16 => c7h15-4 + h2o2 + qf[573] = sc[11] * sc[58]; + qr[573] = 0.0; + + // reaction 574: c7h15-4 + h2o2 => ho2 + nc7h16 + qf[574] = sc[12] * sc[62]; + qr[574] = 0.0; + + // reaction 575: ch3 + nc7h16 => c7h15-1 + ch4 + qf[575] = sc[9] * sc[58]; + qr[575] = 0.0; + + // reaction 576: c7h15-1 + ch4 => ch3 + nc7h16 + qf[576] = sc[10] * sc[59]; + qr[576] = 0.0; + + // reaction 577: ch3 + nc7h16 => c7h15-2 + ch4 + qf[577] = sc[9] * sc[58]; + qr[577] = 0.0; + + // reaction 578: c7h15-2 + ch4 => ch3 + nc7h16 + qf[578] = sc[10] * sc[60]; + qr[578] = 0.0; + + // reaction 579: ch3 + nc7h16 => c7h15-3 + ch4 + qf[579] = sc[9] * sc[58]; + qr[579] = 0.0; + + // reaction 580: c7h15-3 + ch4 => ch3 + nc7h16 + qf[580] = sc[10] * sc[61]; + qr[580] = 0.0; + + // reaction 581: ch3 + nc7h16 => c7h15-4 + ch4 + qf[581] = sc[9] * sc[58]; + qr[581] = 0.0; + + // reaction 582: c7h15-4 + ch4 => ch3 + nc7h16 + qf[582] = sc[10] * sc[62]; + qr[582] = 0.0; + + // reaction 583: nc7h16 + o2 => c7h15-1 + ho2 + qf[583] = sc[3] * sc[58]; + qr[583] = 0.0; + + // reaction 584: c7h15-1 + ho2 => nc7h16 + o2 + qf[584] = sc[11] * sc[59]; + qr[584] = 0.0; + + // reaction 585: nc7h16 + o2 => c7h15-2 + ho2 + qf[585] = sc[3] * sc[58]; + qr[585] = 0.0; + + // reaction 586: c7h15-2 + ho2 => nc7h16 + o2 + qf[586] = sc[11] * sc[60]; + qr[586] = 0.0; + + // reaction 587: nc7h16 + o2 => c7h15-3 + ho2 + qf[587] = sc[3] * sc[58]; + qr[587] = 0.0; + + // reaction 588: c7h15-3 + ho2 => nc7h16 + o2 + qf[588] = sc[11] * sc[61]; + qr[588] = 0.0; + + // reaction 589: nc7h16 + o2 => c7h15-4 + ho2 + qf[589] = sc[3] * sc[58]; + qr[589] = 0.0; + + // reaction 590: c7h15-4 + ho2 => nc7h16 + o2 + qf[590] = sc[11] * sc[62]; + qr[590] = 0.0; + + // reaction 591: c2h5 + nc7h16 => c2h6 + c7h15-1 + qf[591] = sc[17] * sc[58]; + qr[591] = 0.0; + + // reaction 592: c2h6 + c7h15-1 => c2h5 + nc7h16 + qf[592] = sc[15] * sc[59]; + qr[592] = 0.0; + + // reaction 593: c2h5 + nc7h16 => c2h6 + c7h15-2 + qf[593] = sc[17] * sc[58]; + qr[593] = 0.0; + + // reaction 594: c2h6 + c7h15-2 => c2h5 + nc7h16 + qf[594] = sc[15] * sc[60]; + qr[594] = 0.0; + + // reaction 595: c2h5 + nc7h16 => c2h6 + c7h15-3 + qf[595] = sc[17] * sc[58]; + qr[595] = 0.0; + + // reaction 596: c2h6 + c7h15-3 => c2h5 + nc7h16 + qf[596] = sc[15] * sc[61]; + qr[596] = 0.0; + + // reaction 597: c2h5 + nc7h16 => c2h6 + c7h15-4 + qf[597] = sc[17] * sc[58]; + qr[597] = 0.0; + + // reaction 598: c2h6 + c7h15-4 => c2h5 + nc7h16 + qf[598] = sc[15] * sc[62]; + qr[598] = 0.0; + + // reaction 599: c2h3 + nc7h16 => c2h4 + c7h15-1 + qf[599] = sc[19] * sc[58]; + qr[599] = 0.0; + + // reaction 600: c2h4 + c7h15-1 => c2h3 + nc7h16 + qf[600] = sc[16] * sc[59]; + qr[600] = 0.0; + + // reaction 601: c2h3 + nc7h16 => c2h4 + c7h15-2 + qf[601] = sc[19] * sc[58]; + qr[601] = 0.0; + + // reaction 602: c2h4 + c7h15-2 => c2h3 + nc7h16 + qf[602] = sc[16] * sc[60]; + qr[602] = 0.0; + + // reaction 603: c2h3 + nc7h16 => c2h4 + c7h15-3 + qf[603] = sc[19] * sc[58]; + qr[603] = 0.0; + + // reaction 604: c2h4 + c7h15-3 => c2h3 + nc7h16 + qf[604] = sc[16] * sc[61]; + qr[604] = 0.0; + + // reaction 605: c2h3 + nc7h16 => c2h4 + c7h15-4 + qf[605] = sc[19] * sc[58]; + qr[605] = 0.0; + + // reaction 606: c2h4 + c7h15-4 => c2h3 + nc7h16 + qf[606] = sc[16] * sc[62]; + qr[606] = 0.0; + + // reaction 607: ch3o2 + nc7h16 => c7h15-1 + ch3o2h + qf[607] = sc[38] * sc[58]; + qr[607] = 0.0; + + // reaction 608: c7h15-1 + ch3o2h => ch3o2 + nc7h16 + qf[608] = sc[39] * sc[59]; + qr[608] = 0.0; + + // reaction 609: ch3o2 + nc7h16 => c7h15-2 + ch3o2h + qf[609] = sc[38] * sc[58]; + qr[609] = 0.0; + + // reaction 610: c7h15-2 + ch3o2h => ch3o2 + nc7h16 + qf[610] = sc[39] * sc[60]; + qr[610] = 0.0; + + // reaction 611: ch3o2 + nc7h16 => c7h15-3 + ch3o2h + qf[611] = sc[38] * sc[58]; + qr[611] = 0.0; + + // reaction 612: c7h15-3 + ch3o2h => ch3o2 + nc7h16 + qf[612] = sc[39] * sc[61]; + qr[612] = 0.0; + + // reaction 613: ch3o2 + nc7h16 => c7h15-4 + ch3o2h + qf[613] = sc[38] * sc[58]; + qr[613] = 0.0; + + // reaction 614: c7h15-4 + ch3o2h => ch3o2 + nc7h16 + qf[614] = sc[39] * sc[62]; + qr[614] = 0.0; + + // reaction 615: c7h15-1 + nc7h16 => c7h15-2 + nc7h16 + qf[615] = sc[58] * sc[59]; + qr[615] = 0.0; + + // reaction 616: c7h15-2 + nc7h16 => c7h15-1 + nc7h16 + qf[616] = sc[58] * sc[60]; + qr[616] = 0.0; + + // reaction 617: c7h15-1 + nc7h16 => c7h15-3 + nc7h16 + qf[617] = sc[58] * sc[59]; + qr[617] = 0.0; + + // reaction 618: c7h15-3 + nc7h16 => c7h15-1 + nc7h16 + qf[618] = sc[58] * sc[61]; + qr[618] = 0.0; + + // reaction 619: c7h15-1 + nc7h16 => c7h15-4 + nc7h16 + qf[619] = sc[58] * sc[59]; + qr[619] = 0.0; + + // reaction 620: c7h15-4 + nc7h16 => c7h15-1 + nc7h16 + qf[620] = sc[58] * sc[62]; + qr[620] = 0.0; + + // reaction 621: c7h15-2 + nc7h16 => c7h15-3 + nc7h16 + qf[621] = sc[58] * sc[60]; + qr[621] = 0.0; + + // reaction 622: c7h15-3 + nc7h16 => c7h15-2 + nc7h16 + qf[622] = sc[58] * sc[61]; + qr[622] = 0.0; + + // reaction 623: c7h15-2 + nc7h16 => c7h15-4 + nc7h16 + qf[623] = sc[58] * sc[60]; + qr[623] = 0.0; + + // reaction 624: c7h15-4 + nc7h16 => c7h15-2 + nc7h16 + qf[624] = sc[58] * sc[62]; + qr[624] = 0.0; + + // reaction 625: c7h15-3 + nc7h16 => c7h15-4 + nc7h16 + qf[625] = sc[58] * sc[61]; + qr[625] = 0.0; + + // reaction 626: c7h15-4 + nc7h16 => c7h15-3 + nc7h16 + qf[626] = sc[58] * sc[62]; + qr[626] = 0.0; + + // reaction 627: c7h15-2 => c3h6 + pc4h9 + qf[627] = sc[60]; + qr[627] = 0.0; + + // reaction 628: c3h6 + pc4h9 => c7h15-2 + qf[628] = sc[26] * sc[31]; + qr[628] = 0.0; + + // reaction 629: c7h15-2 => c7h14-2 + h + qf[629] = sc[60]; + qr[629] = 0.0; - // reference concentration: P_atm / (RT) in inverse mol/m^3 - const amrex::Real refC = 101325 / 8.31446 * invT; - const amrex::Real refCinv = 1 / refC; + // reaction 630: c7h14-2 + h => c7h15-2 + qf[630] = sc[0] * sc[63]; + qr[630] = 0.0; - for (int i = 0; i < 88; ++i) { - wdot[i] = 0.0; - } + // reaction 631: c7h15-3 => c4h8-1 + nc3h7 + qf[631] = sc[61]; + qr[631] = 0.0; - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 88; ++i) { - mixture += sc[i]; - } + // reaction 632: c4h8-1 + nc3h7 => c7h15-3 + qf[632] = sc[28] * sc[30]; + qr[632] = 0.0; - // compute the Gibbs free energy - amrex::Real g_RT[88]; - gibbs(g_RT, T); + // reaction 633: c7h15-3 => c7h14-2 + h + qf[633] = sc[61]; + qr[633] = 0.0; - { - // reaction 0: ch3 + h (+M) <=> ch4 (+M) - const amrex::Real k_f = 2138000000 * exp((-0.4) * logT); - amrex::Real Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; - const amrex::Real redP = - Corr / k_f * 3.31e+18 * exp(-4 * logT - 1060.78073151635 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10(1 * exp(-T * 1e+15) + exp(-40 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[9]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[10])) * (refC) * (sc[10]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[9] -= qdot; - wdot[10] += qdot; - } + // reaction 634: c7h14-2 + h => c7h15-3 + qf[634] = sc[0] * sc[63]; + qr[634] = 0.0; + + // reaction 635: c7h15-3 => c7h14-3 + h + qf[635] = sc[61]; + qr[635] = 0.0; + + // reaction 636: c7h14-3 + h => c7h15-3 + qf[636] = sc[0] * sc[64]; + qr[636] = 0.0; + + // reaction 637: c7h15-4 => c2h5 + c5h10-1 + qf[637] = sc[62]; + qr[637] = 0.0; + + // reaction 638: c2h5 + c5h10-1 => c7h15-4 + qf[638] = sc[17] * sc[36]; + qr[638] = 0.0; + + // reaction 639: c7h15-4 => c7h14-3 + h + qf[639] = sc[62]; + qr[639] = 0.0; + + // reaction 640: c7h14-3 + h => c7h15-4 + qf[640] = sc[0] * sc[64]; + qr[640] = 0.0; + + // reaction 641: c7h15-2 + o2 => c7h14-2 + ho2 + qf[641] = sc[3] * sc[60]; + qr[641] = 0.0; + + // reaction 642: c7h14-2 + ho2 => c7h15-2 + o2 + qf[642] = sc[11] * sc[63]; + qr[642] = 0.0; + + // reaction 643: c7h15-3 + o2 => c7h14-2 + ho2 + qf[643] = sc[3] * sc[61]; + qr[643] = 0.0; + + // reaction 644: c7h14-2 + ho2 => c7h15-3 + o2 + qf[644] = sc[11] * sc[63]; + qr[644] = 0.0; + + // reaction 645: c7h15-3 + o2 => c7h14-3 + ho2 + qf[645] = sc[3] * sc[61]; + qr[645] = 0.0; + + // reaction 646: c7h14-3 + ho2 => c7h15-3 + o2 + qf[646] = sc[11] * sc[64]; + qr[646] = 0.0; + + // reaction 647: c7h15-4 + o2 => c7h14-3 + ho2 + qf[647] = sc[3] * sc[62]; + qr[647] = 0.0; + + // reaction 648: c7h14-3 + ho2 => c7h15-4 + o2 + qf[648] = sc[11] * sc[64]; + qr[648] = 0.0; + + // reaction 649: c7h15-1 => c7h15-3 + qf[649] = sc[59]; + qr[649] = 0.0; + + // reaction 650: c7h15-3 => c7h15-1 + qf[650] = sc[61]; + qr[650] = 0.0; + + // reaction 651: c7h15-1 => c7h15-4 + qf[651] = sc[59]; + qr[651] = 0.0; + + // reaction 652: c7h15-4 => c7h15-1 + qf[652] = sc[62]; + qr[652] = 0.0; + + // reaction 653: c7h15-2 => c7h15-3 + qf[653] = sc[60]; + qr[653] = 0.0; + + // reaction 654: c7h15-3 => c7h15-2 + qf[654] = sc[61]; + qr[654] = 0.0; + + // reaction 655: c7h15-1 => c7h15-2 + qf[655] = sc[59]; + qr[655] = 0.0; + + // reaction 656: c7h15-2 => c7h15-1 + qf[656] = sc[60]; + qr[656] = 0.0; + + // reaction 657: c7h14-2 + oh => c2h5cho + pc4h9 + qf[657] = sc[4] * sc[63]; + qr[657] = 0.0; + + // reaction 658: c7h14-3 + oh => c2h5cho + pc4h9 + qf[658] = sc[4] * sc[64]; + qr[658] = 0.0; + + // reaction 659: c7h14-2 + o => c5h10-1 + ch3cho + qf[659] = sc[2] * sc[63]; + qr[659] = 0.0; + + // reaction 660: c7h14-3 + o => c5h10-1 + ch3cho + qf[660] = sc[2] * sc[64]; + qr[660] = 0.0; + + // reaction 661: c7h14-2 => c4h7 + nc3h7 + qf[661] = sc[63]; + qr[661] = 0.0; + + // reaction 662: c4h7 + nc3h7 => c7h14-2 + qf[662] = sc[28] * sc[29]; + qr[662] = 0.0; + + // reaction 663: c7h14-3 => c4h7 + nc3h7 + qf[663] = sc[64]; + qr[663] = 0.0; + + // reaction 664: c4h7 + nc3h7 => c7h14-3 + qf[664] = sc[28] * sc[29]; + qr[664] = 0.0; + + // reaction 665: c7h15o2-1 => c7h15-1 + o2 + qf[665] = sc[65]; + qr[665] = 0.0; + + // reaction 666: c7h15-1 + o2 => c7h15o2-1 + qf[666] = sc[3] * sc[59]; + qr[666] = 0.0; + + // reaction 667: c7h15o2-2 => c7h15-2 + o2 + qf[667] = sc[66]; + qr[667] = 0.0; + + // reaction 668: c7h15-2 + o2 => c7h15o2-2 + qf[668] = sc[3] * sc[60]; + qr[668] = 0.0; + + // reaction 669: c7h15o2-3 => c7h15-3 + o2 + qf[669] = sc[67]; + qr[669] = 0.0; + + // reaction 670: c7h15-3 + o2 => c7h15o2-3 + qf[670] = sc[3] * sc[61]; + qr[670] = 0.0; + + // reaction 671: c7h15o2-4 => c7h15-4 + o2 + qf[671] = sc[68]; + qr[671] = 0.0; + + // reaction 672: c7h15-4 + o2 => c7h15o2-4 + qf[672] = sc[3] * sc[62]; + qr[672] = 0.0; + + // reaction 673: c7h15o2-1 => c7h14ooh1-3 + qf[673] = sc[65]; + qr[673] = 0.0; + + // reaction 674: c7h14ooh1-3 => c7h15o2-1 + qf[674] = sc[69]; + qr[674] = 0.0; + + // reaction 675: c7h15o2-2 => c7h14ooh2-3 + qf[675] = sc[66]; + qr[675] = 0.0; + + // reaction 676: c7h14ooh2-3 => c7h15o2-2 + qf[676] = sc[70]; + qr[676] = 0.0; + + // reaction 677: c7h15o2-2 => c7h14ooh2-4 + qf[677] = sc[66]; + qr[677] = 0.0; + + // reaction 678: c7h14ooh2-4 => c7h15o2-2 + qf[678] = sc[71]; + qr[678] = 0.0; + + // reaction 679: c7h15o2-3 => c7h14ooh3-2 + qf[679] = sc[67]; + qr[679] = 0.0; + + // reaction 680: c7h14ooh3-2 => c7h15o2-3 + qf[680] = sc[72]; + qr[680] = 0.0; + + // reaction 681: c7h15o2-3 => c7h14ooh3-4 + qf[681] = sc[67]; + qr[681] = 0.0; + + // reaction 682: c7h14ooh3-4 => c7h15o2-3 + qf[682] = sc[73]; + qr[682] = 0.0; + + // reaction 683: c7h15o2-3 => c7h14ooh3-5 + qf[683] = sc[67]; + qr[683] = 0.0; - { - // reaction 27: c2h4 + h (+M) <=> c2h5 (+M) - const amrex::Real k_f = - 1081000 * exp((0.45) * logT - (916.860765096199) * invT); - amrex::Real Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; - const amrex::Real redP = - Corr / k_f * 1.112e+22 * exp(-5 * logT - 2238.30772949939 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 0.0105263157894737) + exp(-200 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[16]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[16] - g_RT[17])) * (refC) * (sc[17]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[16] -= qdot; - wdot[17] += qdot; - } + // reaction 684: c7h14ooh3-5 => c7h15o2-3 + qf[684] = sc[74]; + qr[684] = 0.0; - { - // reaction 40: 2 ch3 (+M) <=> c2h6 (+M) - const amrex::Real k_f = - 92140000000 * exp((-1.17) * logT - (319.945156118641) * invT); - amrex::Real Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; - const amrex::Real redP = - Corr / k_f * 1.135e+24 * exp(-5.246 * logT - 857.984415197047 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.595 * exp(-T * 0.000892857142857143) + - 0.405 * exp(-T * 0.014367816091954) + exp(-1e+15 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[9] * sc[9])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[9] - g_RT[15])) * (refC) * (sc[15]); - const amrex::Real qdot = qf - qr; - wdot[9] -= 2.000000 * qdot; - wdot[15] += qdot; - } + // reaction 685: c7h15o2-4 => c7h14ooh4-2 + qf[685] = sc[68]; + qr[685] = 0.0; - { - // reaction 43: h + o2 (+M) <=> ho2 (+M) - const amrex::Real k_f = 1475000 * exp((0.6) * logT); - amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real redP = - Corr / k_f * 35000 * exp(-0.41 * logT - -561.589799038067 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.5 * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + exp(-1e+100 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[3]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[3] - g_RT[11])) * (refC) * (sc[11]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[3] -= qdot; - wdot[11] += qdot; - } + // reaction 686: c7h14ooh4-2 => c7h15o2-4 + qf[686] = sc[75]; + qr[686] = 0.0; - { - // reaction 89: 2 oh (+M) <=> h2o2 (+M) - const amrex::Real k_f = 123600000 * exp((-0.37) * logT); - amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real redP = - Corr / k_f * 3.041e+18 * exp(-4.63 * logT - 1031.09094823387 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.53 * exp(-T * 0.01) + 0.47 * exp(-T * 0.0005) + exp(-1e+15 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[4] * sc[4])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[12])) * (refC) * (sc[12]); - const amrex::Real qdot = qf - qr; - wdot[4] -= 2.000000 * qdot; - wdot[12] += qdot; - } + // reaction 687: c7h15o2-4 => c7h14ooh4-3 + qf[687] = sc[68]; + qr[687] = 0.0; - { - // reaction 102: c2h3 + h (+M) <=> c2h4 (+M) - const amrex::Real k_f = - 6100000 * exp((0.27) * logT - (140.900666425322) * invT); - amrex::Real Corr = mixture; - const amrex::Real redP = - Corr / k_f * 9.8e+17 * exp(-3.86 * logT - 1670.67933047167 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.218 * exp(-T * 0.00480769230769231) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[19]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[16] + g_RT[19])) * (refC) * (sc[16]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[16] += qdot; - wdot[19] -= qdot; - } + // reaction 688: c7h14ooh4-3 => c7h15o2-4 + qf[688] = sc[76]; + qr[688] = 0.0; - { - // reaction 105: c2h2 + h (+M) <=> c2h3 (+M) - const amrex::Real k_f = - 311000 * exp((0.58) * logT - (1302.82794776842) * invT); - amrex::Real Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; - const amrex::Real redP = - Corr / k_f * 2.254e+28 * exp(-7.269 * logT - 3309.65601099764 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = - log10(+1 * exp(-T * 0.00148148148148148) + exp(-1e+15 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[18]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[18] - g_RT[19])) * (refC) * (sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[18] -= qdot; - wdot[19] += qdot; - } + // reaction 689: c7h14ooh2-3 => c7h14-2 + ho2 + qf[689] = sc[70]; + qr[689] = 0.0; - { - // reaction 44: co + o (+M) <=> co2 (+M) - const amrex::Real k_f = 18000 * exp(-(1199.66853127845) * invT); - amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real redP = - Corr / k_f * 1350000000000 * exp(-2.788 * logT - 2108.98104638758 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[2] * sc[6]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[8])) * (refC) * (sc[8]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] -= qdot; - wdot[8] += qdot; - } + // reaction 690: c7h14-2 + ho2 => c7h14ooh2-3 + qf[690] = sc[11] * sc[63]; + qr[690] = 0.0; - { - // reaction 69: ch3o (+M) <=> ch2o + h (+M) - const amrex::Real k_f = 54500000000000 * exp(-(6793.42498836372) * invT); - amrex::Real Corr = mixture; - const amrex::Real redP = - Corr / k_f * 2.344e+19 * exp(-2.7 * logT - 15398.4299736244 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[14]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] - g_RT[13] + g_RT[14])) * - (refCinv) * (sc[0] * sc[13]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[13] += qdot; - wdot[14] -= qdot; - } + // reaction 691: c7h14ooh3-2 => c7h14-2 + ho2 + qf[691] = sc[72]; + qr[691] = 0.0; - { - // reaction 70: c2h4 (+M) <=> c2h2 + h2 (+M) - const amrex::Real k_f = 18000000000000 * exp(-(38244.4666011587) * invT); - amrex::Real Corr = mixture; - const amrex::Real redP = - Corr / k_f * 1500000000 * exp(-27899.8416022111 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[16]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] + g_RT[16] - g_RT[18])) * - (refCinv) * (sc[1] * sc[18]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[16] -= qdot; - wdot[18] += qdot; - } + // reaction 692: c7h14-2 + ho2 => c7h14ooh3-2 + qf[692] = sc[11] * sc[63]; + qr[692] = 0.0; - { - // reaction 151: ch3co (+M) <=> ch3 + co (+M) - const amrex::Real k_f = 3000000000000 * exp(-(8413.78265225491) * invT); - amrex::Real Corr = mixture; - const amrex::Real redP = - Corr / k_f * 1200000000 * exp(-6299.26622254348 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[22]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[6] - g_RT[9] + g_RT[22])) * - (refCinv) * (sc[6] * sc[9]); - const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[9] += qdot; - wdot[22] -= qdot; - } + // reaction 693: c7h14ooh3-4 => c7h14-3 + ho2 + qf[693] = sc[73]; + qr[693] = 0.0; + + // reaction 694: c7h14-3 + ho2 => c7h14ooh3-4 + qf[694] = sc[11] * sc[64]; + qr[694] = 0.0; + + // reaction 695: c7h14ooh4-3 => c7h14-3 + ho2 + qf[695] = sc[76]; + qr[695] = 0.0; + + // reaction 696: c7h14-3 + ho2 => c7h14ooh4-3 + qf[696] = sc[11] * sc[64]; + qr[696] = 0.0; - { - // reaction 21: hco + M => co + h + M - const amrex::Real k_f = - 186000000000 * exp((-1) * logT - (8554.68331868023) * invT); - const amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real qf = Corr * k_f * (sc[7]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] - g_RT[6] + g_RT[7])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; - } + // reaction 697: c7h14ooh1-3 => c7h14o1-3 + oh + qf[697] = sc[69]; + qr[697] = 0.0; - { - // reaction 22: co + h + M => hco + M - const amrex::Real k_f = 64.67 * exp(-(-222.421766285686) * invT); - const amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[6]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[6] - g_RT[7])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[6] -= qdot; - wdot[7] += qdot; - } + // reaction 698: c7h14ooh2-4 => c7h14o2-4 + oh + qf[698] = sc[71]; + qr[698] = 0.0; - { - // reaction 41: h2o + M => h + oh + M - const amrex::Real k_f = - 1.837e+21 * exp((-3) * logT - (61694.3632276586) * invT); - const amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real qf = Corr * k_f * (sc[5]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] - g_RT[4] + g_RT[5])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] += qdot; - wdot[5] -= qdot; - } + // reaction 699: c7h14ooh4-2 => c7h14o2-4 + oh + qf[699] = sc[75]; + qr[699] = 0.0; - { - // reaction 42: h + oh + M => h2o + M - const amrex::Real k_f = 22500000000 * exp((-2) * logT); - const amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[4]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[4] - g_RT[5])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - } + // reaction 700: c7h14ooh2-4 => c5h10-1 + ch3cho + oh + qf[700] = sc[71]; + qr[700] = 0.0; - { - // reaction 51: ch2o + M => h + hco + M - const amrex::Real k_f = - 6.283e+23 * exp((-3.57) * logT - (46899.7932529999) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[13]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] - g_RT[7] + g_RT[13])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[7] += qdot; - wdot[13] -= qdot; - } + // reaction 701: c7h14ooh3-5 => c2h5cho + c4h8-1 + oh + qf[701] = sc[74]; + qr[701] = 0.0; - { - // reaction 52: h + hco + M => ch2o + M - const amrex::Real k_f = - 2660000000000 * exp((-2.57) * logT - (214.873516298615) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[7]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[7] - g_RT[13])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[7] -= qdot; - wdot[13] += qdot; - } + // reaction 702: c7h14ooh4-2 => c3h6 + nc3h7cho + oh + qf[702] = sc[75]; + qr[702] = 0.0; - { - // reaction 96: oh + M => h + o + M - const amrex::Real k_f = - 3.909e+16 * exp((-2) * logT - (52988.714909237) * invT); - const amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real qf = Corr * k_f * (sc[4]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] - g_RT[2] + g_RT[4])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] += qdot; - wdot[4] -= qdot; - } + // reaction 703: c7h14ooh1-3o2 => c7h14ooh1-3 + o2 + qf[703] = sc[77]; + qr[703] = 0.0; - { - // reaction 97: h + o + M => oh + M - const amrex::Real k_f = 4720000 * exp((-1) * logT); - const amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[2]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[4])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] -= qdot; - wdot[4] += qdot; - } + // reaction 704: c7h14ooh1-3 + o2 => c7h14ooh1-3o2 + qf[704] = sc[3] * sc[69]; + qr[704] = 0.0; - { - // reaction 98: o2 + M => 2 o + M - const amrex::Real k_f = - 647300000000000 * exp((-1.5) * logT - (61140.8248952734) * invT); - const amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real qf = Corr * k_f * (sc[3]); - const amrex::Real qr = - Corr * k_f * exp(-(-2.000000 * g_RT[2] + g_RT[3])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[2] += 2.000000 * qdot; - wdot[3] -= qdot; - } + // reaction 705: c7h14ooh2-4o2 => c7h14ooh2-4 + o2 + qf[705] = sc[78]; + qr[705] = 0.0; - { - // reaction 99: 2 o + M => o2 + M - const amrex::Real k_f = 6170 * exp((-0.5) * logT); - const amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[2] -= 2.000000 * qdot; - wdot[3] += qdot; - } + // reaction 706: c7h14ooh2-4 + o2 => c7h14ooh2-4o2 + qf[706] = sc[3] * sc[71]; + qr[706] = 0.0; - { - // reaction 100: h2 + M => 2 h + M - const amrex::Real k_f = - 45700000000000 * exp((-1.4) * logT - (52535.8199100127) * invT); - const amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real qf = Corr * k_f * (sc[1]); - const amrex::Real qr = - Corr * k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[1] -= qdot; - } + // reaction 707: c7h14ooh3-5o2 => c7h14ooh3-5 + o2 + qf[707] = sc[79]; + qr[707] = 0.0; - { - // reaction 101: 2 h + M => h2 + M - const amrex::Real k_f = - 2423 * exp((-0.4) * logT - (-1529.77866404635) * invT); - const amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; - const amrex::Real qf = Corr * k_f * ((sc[0] * sc[0])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[1])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= 2.000000 * qdot; - wdot[1] += qdot; - } + // reaction 708: c7h14ooh3-5 + o2 => c7h14ooh3-5o2 + qf[708] = sc[3] * sc[74]; + qr[708] = 0.0; - { - // reaction 196: ch2o + M => co + h2 + M - const amrex::Real k_f = - 1.826e+26 * exp((-4.42) * logT - (43840.2359249072) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[13]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[1] - g_RT[6] + g_RT[13])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[6] += qdot; - wdot[13] -= qdot; - } + // reaction 709: c7h14ooh4-2o2 => c7h14ooh4-2 + o2 + qf[709] = sc[80]; + qr[709] = 0.0; - { - // reaction 197: co + h2 + M => ch2o + M - const amrex::Real k_f = - 5.07e+15 * exp((-3.42) * logT - (42446.3257606281) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[6]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[6] - g_RT[13])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[6] -= qdot; - wdot[13] += qdot; - } + // reaction 710: c7h14ooh4-2 + o2 => c7h14ooh4-2o2 + qf[710] = sc[3] * sc[75]; + qr[710] = 0.0; - { - // reaction 311: c2h5o + M => ch2o + ch3 + M - const amrex::Real k_f = - 1.35e+32 * exp((-6.96) * logT - (11976.5566461523) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[37]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[9] - g_RT[13] + g_RT[37])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[13] += qdot; - wdot[37] -= qdot; - } + // reaction 711: c7h14ooh1-3o2 => nc7ket13 + oh + qf[711] = sc[77]; + qr[711] = 0.0; - { - // reaction 312: ch2o + ch3 + M => c2h5o + M - const amrex::Real k_f = - 6.442e+24 * exp((-6.99) * logT - (8479.20081880953) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[9] * sc[13]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[9] + g_RT[13] - g_RT[37])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[13] -= qdot; - wdot[37] += qdot; - } + // reaction 712: nc7ket13 + oh => c7h14ooh1-3o2 + qf[712] = sc[4] * sc[83]; + qr[712] = 0.0; - { - // reaction 319: ch3o2 + M => ch3 + o2 + M - const amrex::Real k_f = - 4.343e+21 * exp((-3.42) * logT - (15333.0118070698) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[38]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[3] - g_RT[9] + g_RT[38])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[9] += qdot; - wdot[38] -= qdot; - } + // reaction 713: c7h14ooh2-4o2 => nc7ket24 + oh + qf[713] = sc[78]; + qr[713] = 0.0; - { - // reaction 320: ch3 + o2 + M => ch3o2 + M - const amrex::Real k_f = 54400000000000 * exp((-3.3) * logT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[3] * sc[9]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[3] + g_RT[9] - g_RT[38])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[9] -= qdot; - wdot[38] += qdot; - } + // reaction 714: nc7ket24 + oh => c7h14ooh2-4o2 + qf[714] = sc[4] * sc[84]; + qr[714] = 0.0; - { - // reaction 343: c2h5o + M => ch3cho + h + M - const amrex::Real k_f = - 1.16e+29 * exp((-5.89) * logT - (12716.2851448853) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[37]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] - g_RT[24] + g_RT[37])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[24] += qdot; - wdot[37] -= qdot; - } + // reaction 715: c7h14ooh3-5o2 => nc7ket35 + oh + qf[715] = sc[79]; + qr[715] = 0.0; - { - // reaction 344: ch3cho + h + M => c2h5o + M - const amrex::Real k_f = - 3.063e+18 * exp((-4.78) * logT - (3069.62166140879) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[24]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[24] - g_RT[37])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[24] -= qdot; - wdot[37] += qdot; - } + // reaction 716: nc7ket35 + oh => c7h14ooh3-5o2 + qf[716] = sc[4] * sc[85]; + qr[716] = 0.0; - { - // reaction 440: c3h4-a + M => c3h3 + h + M - const amrex::Real k_f = 114300000000 * exp(-(35225.1666063304) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[25]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] + g_RT[25] - g_RT[48])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[25] -= qdot; - wdot[48] += qdot; - } + // reaction 717: c7h14ooh4-2o2 => nc7ket42 + oh + qf[717] = sc[80]; + qr[717] = 0.0; - { - // reaction 441: c3h3 + h + M => c3h4-a + M - const amrex::Real k_f = - 1798 * exp((-0.38) * logT - (5339.12882418808) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[48]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[25] + g_RT[48])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[25] += qdot; - wdot[48] -= qdot; - } + // reaction 718: nc7ket42 + oh => c7h14ooh4-2o2 + qf[718] = sc[4] * sc[86]; + qr[718] = 0.0; - { - // reaction 1: ch4 + h => ch3 + h2 - const amrex::Real k_f = - 0.01727 * exp((3) * logT - (4138.45385957801) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } + // reaction 719: nc7ket13 => ch2cho + nc4h9cho + oh + qf[719] = sc[83]; + qr[719] = 0.0; - { - // reaction 2: ch3 + h2 => ch4 + h - const amrex::Real k_f = - 0.000661 * exp((3) * logT - (3896.90985999175) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[9]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[9] -= qdot; - wdot[10] += qdot; - } + // reaction 720: nc7ket24 => ch3coch2 + nc3h7cho + oh + qf[720] = sc[84]; + qr[720] = 0.0; - { - // reaction 3: ch4 + oh => ch3 + h2o - const amrex::Real k_f = - 0.193 * exp((2.4) * logT - (1059.77429818474) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } + // reaction 721: nc7ket35 => c2h5cho + c2h5coch2 + oh + qf[721] = sc[85]; + qr[721] = 0.0; - { - // reaction 4: ch3 + h2o => ch4 + oh - const amrex::Real k_f = - 0.03199 * exp((2.4) * logT - (8443.9756522032) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[9]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[9] -= qdot; - wdot[10] += qdot; - } + // reaction 722: nc7ket42 => ch3cho + nc3h7coch2 + oh + qf[722] = sc[86]; + qr[722] = 0.0; - { - // reaction 5: ch4 + o => ch3 + oh - const amrex::Real k_f = - 3150000 * exp((0.5) * logT - (5178.09949113057) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } + // reaction 723: c7h14o2-4 + oh => c5h10-1 + ch3co + h2o + qf[723] = sc[4] * sc[82]; + qr[723] = 0.0; - { - // reaction 6: ch3 + oh => ch4 + o - const amrex::Real k_f = - 52960 * exp((0.5) * logT - (3882.31657668341) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[9]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[9] -= qdot; - wdot[10] += qdot; - } + // reaction 724: c7h14o1-3 + oh => c2h4 + h2o + nc4h9co + qf[724] = sc[4] * sc[81]; + qr[724] = 0.0; - { - // reaction 7: c2h6 + ch3 => c2h5 + ch4 - const amrex::Real k_f = - 1.51e-13 * exp((6) * logT - (3042.95117812114) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[15]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[15] -= qdot; - wdot[17] += qdot; - } + // reaction 725: c7h14o2-4 + oh => c3h6 + h2o + nc3h7co + qf[725] = sc[4] * sc[82]; + qr[725] = 0.0; - { - // reaction 8: c2h5 + ch4 => c2h6 + ch3 - const amrex::Real k_f = - 9.649e-16 * exp((6.56) * logT - (5142.87432452423) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[17]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[15] += qdot; - wdot[17] -= qdot; - } + // reaction 726: c7h14o2-4 + ho2 => c5h10-1 + ch3co + h2o2 + qf[726] = sc[11] * sc[82]; + qr[726] = 0.0; - { - // reaction 9: hco + oh => co + h2o - const amrex::Real k_f = 102000000; - const amrex::Real qf = k_f * (sc[4] * sc[7]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; - } + // reaction 727: c7h14o1-3 + ho2 => c2h4 + h2o2 + nc4h9co + qf[727] = sc[11] * sc[81]; + qr[727] = 0.0; - { - // reaction 10: co + h2o => hco + oh - const amrex::Real k_f = 2896000000 * exp(-(52938.3932426565) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[6]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[6] -= qdot; - wdot[7] += qdot; - } + // reaction 728: c7h14o2-4 + ho2 => c3h6 + h2o2 + nc3h7co + qf[728] = sc[11] * sc[82]; + qr[728] = 0.0; - { - // reaction 11: co + oh => co2 + h - const amrex::Real k_f = - 0.14 * exp((1.95) * logT - (-677.832848838957) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[6]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[6] -= qdot; - wdot[8] += qdot; + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 88; ++i) { + mixture += sc[i]; } - { - // reaction 12: co2 + h => co + oh - const amrex::Real k_f = - 15.68 * exp((1.95) * logT - (10562.5178152411) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[8]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[6] += qdot; - wdot[8] -= qdot; - } + // compute the Gibbs free energy + amrex::Real g_RT[88]; + gibbs(g_RT, T); - { - // reaction 13: h + o2 => o + oh - const amrex::Real k_f = 197000000 * exp(-(8323.20365241006) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[3]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[4] += qdot; - } + // reference concentration: P_atm / (RT) in inverse mol/m^3 + amrex::Real refC = 101325 / 8.31446 * invT; + amrex::Real refCinv = 1 / refC; - { - // reaction 14: o + oh => h + o2 - const amrex::Real k_f = 15550000 * exp(-(213.867082967006) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[4]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[4] -= qdot; - } + // Evaluate the kfs + amrex::Real k_f, Corr; + amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; + + // reaction 0: ch3 + h (+M) <=> ch4 (+M) + k_f = 2138000000 * exp((-0.4) * logT); + Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; + redP = Corr / k_f * 3.31e+18 * exp(-4 * logT - (1060.78073151635) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = + log10((1) * exp(-T * 1e+15) + 0 * exp(-T * 1e+15) + exp(-40 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[0] *= Corr * k_f; + qr[0] *= Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[10])) * (refC); + // reaction 1: ch4 + h => ch3 + h2 + k_f = 0.01727 * exp((3) * logT - (4138.45385957801) * invT); + qf[33] *= k_f; + qr[33] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[9] + g_RT[10])); + // reaction 2: ch3 + h2 => ch4 + h + k_f = 0.000661 * exp((3) * logT - (3896.90985999175) * invT); + qf[34] *= k_f; + qr[34] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[9] - g_RT[10])); + // reaction 3: ch4 + oh => ch3 + h2o + k_f = 0.193 * exp((2.4) * logT - (1059.77429818474) * invT); + qf[35] *= k_f; + qr[35] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[9] + g_RT[10])); + // reaction 4: ch3 + h2o => ch4 + oh + k_f = 0.03199 * exp((2.4) * logT - (8443.9756522032) * invT); + qf[36] *= k_f; + qr[36] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[9] - g_RT[10])); + // reaction 5: ch4 + o => ch3 + oh + k_f = 3150000 * exp((0.5) * logT - (5178.09949113057) * invT); + qf[37] *= k_f; + qr[37] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[9] + g_RT[10])); + // reaction 6: ch3 + oh => ch4 + o + k_f = 52960 * exp((0.5) * logT - (3882.31657668341) * invT); + qf[38] *= k_f; + qr[38] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[9] - g_RT[10])); + // reaction 7: c2h6 + ch3 => c2h5 + ch4 + k_f = 1.51e-13 * exp((6) * logT - (3042.95117812114) * invT); + qf[39] *= k_f; + qr[39] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[15] - g_RT[17])); + // reaction 8: c2h5 + ch4 => c2h6 + ch3 + k_f = 9.649e-16 * exp((6.56) * logT - (5142.87432452423) * invT); + qf[40] *= k_f; + qr[40] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[15] + g_RT[17])); + // reaction 9: hco + oh => co + h2o + k_f = 102000000; + qf[41] *= k_f; + qr[41] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); + // reaction 10: co + h2o => hco + oh + k_f = 2896000000 * exp(-(52938.3932426565) * invT); + qf[42] *= k_f; + qr[42] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[6] - g_RT[7])); + // reaction 11: co + oh => co2 + h + k_f = 0.14 * exp((1.95) * logT - (-677.832848838957) * invT); + qf[43] *= k_f; + qr[43] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[6] - g_RT[8])); + // reaction 12: co2 + h => co + oh + k_f = 15.68 * exp((1.95) * logT - (10562.5178152411) * invT); + qf[44] *= k_f; + qr[44] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[6] + g_RT[8])); + // reaction 13: h + o2 => o + oh + k_f = 197000000 * exp(-(8323.20365241006) * invT); + qf[45] *= k_f; + qr[45] *= k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[3] - g_RT[4])); + // reaction 14: o + oh => h + o2 + k_f = 15550000 * exp(-(213.867082967006) * invT); + qf[46] *= k_f; + qr[46] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[3] + g_RT[4])); + // reaction 15: h2 + o => h + oh + k_f = 0.0508 * exp((2.67) * logT - (3166.2392612433) * invT); + qf[47] *= k_f; + qr[47] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[2] - g_RT[4])); + // reaction 16: h + oh => h2 + o + k_f = 0.02231 * exp((2.67) * logT - (2112.00034638241) * invT); + qf[48] *= k_f; + qr[48] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[2] + g_RT[4])); + // reaction 17: h2o + o => 2 oh + k_f = 2.97 * exp((2.02) * logT - (6743.10332178324) * invT); + qf[49] *= k_f; + qr[49] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[4] + g_RT[5])); + // reaction 18: 2 oh => h2o + o + k_f = 0.3013 * exp((2.02) * logT - (-1937.38416334817) * invT); + qf[50] *= k_f; + qr[50] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[4] - g_RT[5])); + // reaction 19: h2 + oh => h + h2o + k_f = 216 * exp((1.51) * logT - (1726.03316371019) * invT); + qf[51] *= k_f; + qr[51] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[4] - g_RT[5])); + // reaction 20: h + h2o => h2 + oh + k_f = 935.2 * exp((1.51) * logT - (9349.76565065169) * invT); + qf[52] *= k_f; + qr[52] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[4] + g_RT[5])); + // reaction 21: hco + M => co + h + M + k_f = 186000000000 * exp((-1) * logT - (8554.68331868023) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + qf[11] *= Corr * k_f; + qr[11] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[6] + g_RT[7])) * (refCinv); + // reaction 22: co + h + M => hco + M + k_f = 64.67 * exp(-(-222.421766285686) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + qf[12] *= Corr * k_f; + qr[12] *= Corr * k_f * exp(-(g_RT[0] + g_RT[6] - g_RT[7])) * (refC); + // reaction 23: h2o2 + oh => h2o + ho2 + k_f = 1000000; + qf[53] *= k_f; + qr[53] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[12])); + // reaction 24: h2o + ho2 => h2o2 + oh + k_f = 168500 * exp((0.33) * logT - (15831.1963062165) * invT); + qf[54] *= k_f; + qr[54] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[11] - g_RT[12])); + // reaction 25: c2h4 + o => ch3 + hco + k_f = 10.2 * exp((1.88) * logT - (90.0757831790448) * invT); + qf[55] *= k_f; + qr[55] *= k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[9] + g_RT[16])); + // reaction 26: ch3 + hco => c2h4 + o + k_f = 285.1 * exp((1.05) * logT - (15987.1934726159) * invT); + qf[56] *= k_f; + qr[56] *= k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[9] - g_RT[16])); + // reaction 27: c2h4 + h (+M) <=> c2h5 (+M) + k_f = 1081000 * exp((0.45) * logT - (916.860765096199) * invT); + Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; + redP = Corr / k_f * 1.112e+22 * exp(-5 * logT - (2238.30772949939) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 0.0105263157894737) + exp(-200 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[1] *= Corr * k_f; + qr[1] *= Corr * k_f * exp(-(g_RT[0] + g_RT[16] - g_RT[17])) * (refC); + // reaction 28: c2h6 + h => c2h5 + h2 + k_f = 0.000554 * exp((3.5) * logT - (2600.12051221299) * invT); + qf[57] *= k_f; + qr[57] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[15] - g_RT[17])); + // reaction 29: c2h5 + h2 => c2h6 + h + k_f = 1.355e-07 * exp((4.06) * logT - (4456.9900090324) * invT); + qf[58] *= k_f; + qr[58] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[15] + g_RT[17])); + // reaction 30: c2h5 + o2 => c2h4 + ho2 + k_f = 1.22e+24 * exp((-5.76) * logT - (5082.48832462767) * invT); + qf[59] *= k_f; + qr[59] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[16] + g_RT[17])); + // reaction 31: c2h4 + ho2 => c2h5 + o2 + k_f = 1.259e+24 * exp((-5.63) * logT - (11221.7316474452) * invT); + qf[60] *= k_f; + qr[60] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[16] - g_RT[17])); + // reaction 32: c2h6 + oh => c2h5 + h2o + k_f = 58 * exp((1.73) * logT - (583.731332333475) * invT); + qf[61] *= k_f; + qr[61] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[15] - g_RT[17])); + // reaction 33: c2h5 + h2o => c2h6 + oh + k_f = 0.06142 * exp((2.29) * logT - (10064.3333160944) * invT); + qf[62] *= k_f; + qr[62] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[15] + g_RT[17])); + // reaction 34: c2h6 + o => c2h5 + oh + k_f = 13 * exp((2.13) * logT - (2611.6944955265) * invT); + qf[63] *= k_f; + qr[63] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[15] - g_RT[17])); + // reaction 35: c2h5 + oh => c2h6 + o + k_f = 0.001397 * exp((2.69) * logT - (3414.32507748502) * invT); + qf[64] *= k_f; + qr[64] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[15] + g_RT[17])); + // reaction 36: ch3 + ho2 => ch3o + oh + k_f = 11000000; + qf[65] *= k_f; + qr[65] *= k_f * exp(-(-g_RT[4] + g_RT[9] + g_RT[11] - g_RT[14])); + // reaction 37: ch3o + oh => ch3 + ho2 + k_f = 478000000 * exp((-0.35) * logT - (12353.9691455059) * invT); + qf[66] *= k_f; + qr[66] *= k_f * exp(-(g_RT[4] - g_RT[9] - g_RT[11] + g_RT[14])); + // reaction 38: co + ho2 => co2 + oh + k_f = 30100000 * exp(-(11573.9833135086) * invT); + qf[67] *= k_f; + qr[67] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[8] + g_RT[11])); + // reaction 39: co2 + oh => co + ho2 + k_f = 6435000000 * exp((-0.33) * logT - (42577.1620937373) * invT); + qf[68] *= k_f; + qr[68] *= k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[8] - g_RT[11])); + // reaction 40: 2 ch3 (+M) <=> c2h6 (+M) + k_f = 92140000000 * exp((-1.17) * logT - (319.945156118641) * invT); + Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; + redP = + Corr / k_f * 1.135e+24 * exp(-5.246 * logT - (857.984415197047) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.595) * exp(-T * 0.000892857142857143) + + 0.405 * exp(-T * 0.014367816091954) + exp(-1e+15 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[2] *= Corr * k_f; + qr[2] *= Corr * k_f * exp(-(2.000000 * g_RT[9] - g_RT[15])) * (refC); + // reaction 41: h2o + M => h + oh + M + k_f = 1.837e+21 * exp((-3) * logT - (61694.3632276586) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + qf[13] *= Corr * k_f; + qr[13] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[4] + g_RT[5])) * (refCinv); + // reaction 42: h + oh + M => h2o + M + k_f = 22500000000 * exp((-2) * logT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + qf[14] *= Corr * k_f; + qr[14] *= Corr * k_f * exp(-(g_RT[0] + g_RT[4] - g_RT[5])) * (refC); + // reaction 43: h + o2 (+M) <=> ho2 (+M) + k_f = 1475000 * exp((0.6) * logT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + redP = Corr / k_f * 35000 * exp(-0.41 * logT - (-561.589799038067) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.5) * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + exp(-1e+100 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[3] *= Corr * k_f; + qr[3] *= Corr * k_f * exp(-(g_RT[0] + g_RT[3] - g_RT[11])) * (refC); + // reaction 44: co + o (+M) <=> co2 (+M) + k_f = 18000 * exp(-(1199.66853127845) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + redP = + Corr / k_f * 1350000000000 * exp(-2.788 * logT - (2108.98104638758) * invT); + Corr = redP / (1. + redP); + qf[7] *= Corr * k_f; + qr[7] *= Corr * k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[8])) * (refC); + // reaction 45: co + o2 => co2 + o + k_f = 16200000 * exp(-(24003.4349588851) * invT); + qf[69] *= k_f; + qr[69] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[6] - g_RT[8])); + // reaction 46: co2 + o => co + o2 + k_f = 143300000 * exp(-(27133.4426201905) * invT); + qf[70] *= k_f; + qr[70] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[6] + g_RT[8])); + // reaction 47: h + hco => co + h2 + k_f = 73400000; + qf[71] *= k_f; + qr[71] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[6] + g_RT[7])); + // reaction 48: co + h2 => h + hco + k_f = 481300000 * exp(-(45289.4999224248) * invT); + qf[72] *= k_f; + qr[72] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[6] - g_RT[7])); + // reaction 49: hco + o => co + oh + k_f = 30200000; + qf[73] *= k_f; + qr[73] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[6] + g_RT[7])); + // reaction 50: co + oh => hco + o + k_f = 86970000 * exp(-(44232.7449242349) * invT); + qf[74] *= k_f; + qr[74] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[6] - g_RT[7])); + // reaction 51: ch2o + M => h + hco + M + k_f = 6.283e+23 * exp((-3.57) * logT - (46899.7932529999) * invT); + Corr = mixture; + qf[15] *= Corr * k_f; + qr[15] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[7] + g_RT[13])) * (refCinv); + // reaction 52: h + hco + M => ch2o + M + k_f = 2660000000000 * exp((-2.57) * logT - (214.873516298615) * invT); + Corr = mixture; + qf[16] *= Corr * k_f; + qr[16] *= Corr * k_f * exp(-(g_RT[0] + g_RT[7] - g_RT[13])) * (refC); + // reaction 53: ch2o + oh => h2o + hco + k_f = 3430 * exp((1.18) * logT - (-224.93784961471) * invT); + qf[75] *= k_f; + qr[75] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[7] + g_RT[13])); + // reaction 54: h2o + hco => ch2o + oh + k_f = 1186 * exp((1.18) * logT - (14784.5056413427) * invT); + qf[76] *= k_f; + qr[76] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[7] - g_RT[13])); + // reaction 55: ch2o + h => h2 + hco + k_f = 933.4 * exp((1.5) * logT - (1497.57279743485) * invT); + qf[77] *= k_f; + qr[77] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[7] + g_RT[13])); + // reaction 56: h2 + hco => ch2o + h + k_f = 74.53 * exp((1.5) * logT - (8881.7741514533) * invT); + qf[78] *= k_f; + qr[78] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[7] - g_RT[13])); + // reaction 57: ch2o + o => hco + oh + k_f = 416000 * exp((0.57) * logT - (1389.88443095264) * invT); + qf[79] *= k_f; + qr[79] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[7] + g_RT[13])); + // reaction 58: hco + oh => ch2o + o + k_f = 14590 * exp((0.57) * logT - (7719.3436534444) * invT); + qf[80] *= k_f; + qr[80] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[7] - g_RT[13])); + // reaction 59: ch3 + oh => ch2o + h2 + k_f = 22500000 * exp(-(2163.83166296029) * invT); + qf[81] *= k_f; + qr[81] *= k_f * exp(-(-g_RT[1] + g_RT[4] + g_RT[9] - g_RT[13])); + // reaction 60: ch2o + h2 => ch3 + oh + k_f = 675600000 * exp(-(38254.5309344748) * invT); + qf[82] *= k_f; + qr[82] *= k_f * exp(-(g_RT[1] - g_RT[4] - g_RT[9] + g_RT[13])); + // reaction 61: ch3 + o => ch2o + h + k_f = 80000000; + qf[83] *= k_f; + qr[83] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[9] - g_RT[13])); + // reaction 62: ch2o + h => ch3 + o + k_f = 1055000000 * exp(-(35038.9764399826) * invT); + qf[84] *= k_f; + qr[84] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[9] + g_RT[13])); + // reaction 63: ch3 + o2 => ch3o + o + k_f = 1995000000000 * exp((-1.57) * logT - (14698.9588081559) * invT); + qf[85] *= k_f; + qr[85] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[9] - g_RT[14])); + // reaction 64: ch3o + o => ch3 + o2 + k_f = 3585000000000 * exp((-1.59) * logT - (-820.746381927498) * invT); + qf[86] *= k_f; + qr[86] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[9] + g_RT[14])); + // reaction 65: ch2o + ch3 => ch4 + hco + k_f = 3.636e-12 * exp((5.42) * logT - (502.21023247311) * invT); + qf[87] *= k_f; + qr[87] *= k_f * exp(-(-g_RT[7] + g_RT[9] - g_RT[10] + g_RT[13])); + // reaction 66: ch4 + hco => ch2o + ch3 + k_f = 7.584e-12 * exp((5.42) * logT - (8126.94915274622) * invT); + qf[88] *= k_f; + qr[88] *= k_f * exp(-(g_RT[7] - g_RT[9] + g_RT[10] - g_RT[13])); + // reaction 67: ch3 + hco => ch4 + co + k_f = 121000000; + qf[89] *= k_f; + qr[89] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[9] - g_RT[10])); + // reaction 68: ch4 + co => ch3 + hco + k_f = 20730000000 * exp(-(45531.043922011) * invT); + qf[90] *= k_f; + qr[90] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[9] + g_RT[10])); + // reaction 69: ch3o (+M) <=> ch2o + h (+M) + k_f = 54500000000000 * exp(-(6793.42498836372) * invT); + Corr = mixture; + redP = Corr / k_f * 2.344e+19 * exp(-2.7 * logT - (15398.4299736244) * invT); + Corr = redP / (1. + redP); + qf[8] *= Corr * k_f; + qr[8] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[13] + g_RT[14])) * (refCinv); + // reaction 70: c2h4 (+M) <=> c2h2 + h2 (+M) + k_f = 18000000000000 * exp(-(38244.4666011587) * invT); + Corr = mixture; + redP = Corr / k_f * 1500000000 * exp(-(27899.8416022111) * invT); + Corr = redP / (1. + redP); + qf[9] *= Corr * k_f; + qr[9] *= Corr * k_f * exp(-(-g_RT[1] + g_RT[16] - g_RT[18])) * (refCinv); + // reaction 71: ho2 + o => o2 + oh + k_f = 32500000; + qf[91] *= k_f; + qr[91] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[11])); + // reaction 72: o2 + oh => ho2 + o + k_f = 785700000 * exp((-0.33) * logT - (27873.1711189234) * invT); + qf[92] *= k_f; + qr[92] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[4] - g_RT[11])); + // reaction 73: hco + ho2 => ch2o + o2 + k_f = 29740 * exp((0.33) * logT - (-1942.91954667202) * invT); + qf[93] *= k_f; + qr[93] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[11] - g_RT[13])); + // reaction 74: ch2o + o2 => hco + ho2 + k_f = 20500000 * exp(-(19600.2891330938) * invT); + qf[94] *= k_f; + qr[94] *= k_f * exp(-(g_RT[3] - g_RT[7] - g_RT[11] + g_RT[13])); + // reaction 75: ch3o + o2 => ch2o + ho2 + k_f = 55000 * exp(-(1219.79719791064) * invT); + qf[95] *= k_f; + qr[95] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[13] + g_RT[14])); + // reaction 76: ch2o + ho2 => ch3o + o2 + k_f = 1318 * exp((0.35) * logT - (15795.9711396102) * invT); + qf[96] *= k_f; + qr[96] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[13] - g_RT[14])); + // reaction 77: ch3 + ho2 => ch4 + o2 + k_f = 3600000; + qf[97] *= k_f; + qr[97] *= k_f * exp(-(-g_RT[3] + g_RT[9] - g_RT[10] + g_RT[11])); + // reaction 78: ch4 + o2 => ch3 + ho2 + k_f = 5177000000 * exp((-0.33) * logT - (29166.4379500416) * invT); + qf[98] *= k_f; + qr[98] *= k_f * exp(-(g_RT[3] - g_RT[9] + g_RT[10] - g_RT[11])); + // reaction 79: hco + o2 => co + ho2 + k_f = 7580000 * exp(-(206.318832979935) * invT); + qf[99] *= k_f; + qr[99] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[7] - g_RT[11])); + // reaction 80: co + ho2 => hco + o2 + k_f = 902900 * exp((0.33) * logT - (16570.9248049494) * invT); + qf[100] *= k_f; + qr[100] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[7] + g_RT[11])); + // reaction 81: h + ho2 => 2 oh + k_f = 70800000 * exp(-(150.964999741416) * invT); + qf[101] *= k_f; + qr[101] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[4] + g_RT[11])); + // reaction 82: 2 oh => h + ho2 + k_f = 135200000 * exp((-0.33) * logT - (19912.2834658928) * invT); + qf[102] *= k_f; + qr[102] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[4] - g_RT[11])); + // reaction 83: h + ho2 => h2 + o2 + k_f = 16600000 * exp(-(412.63766595987) * invT); + qf[103] *= k_f; + qr[103] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[3] + g_RT[11])); + // reaction 84: h2 + o2 => h + ho2 + k_f = 913800000 * exp((-0.33) * logT - (29337.5316164152) * invT); + qf[104] *= k_f; + qr[104] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[3] - g_RT[11])); + // reaction 85: ho2 + oh => h2o + o2 + k_f = 28900000 * exp(-(-251.60833290236) * invT); + qf[105] *= k_f; + qr[105] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[11])); + // reaction 86: h2o + o2 => ho2 + oh + k_f = 6888000000 * exp((-0.33) * logT - (36302.0502711525) * invT); + qf[106] *= k_f; + qr[106] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[5] - g_RT[11])); + // reaction 87: h2o2 + o2 => 2 ho2 + k_f = 594200000000 * exp((-0.66) * logT - (26745.9657875209) * invT); + qf[107] *= k_f; + qr[107] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[11] + g_RT[12])); + // reaction 88: 2 ho2 => h2o2 + o2 + k_f = 420000000 * exp(-(6028.53565634054) * invT); + qf[108] *= k_f; + qr[108] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[11] - g_RT[12])); + // reaction 89: 2 oh (+M) <=> h2o2 (+M) + k_f = 123600000 * exp((-0.37) * logT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + redP = Corr / k_f * 3.041e+18 * exp(-4.63 * logT - (1031.09094823387) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.53) * exp(-T * 0.01) + 0.47 * exp(-T * 0.0005) + exp(-1e+15 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[4] *= Corr * k_f; + qr[4] *= Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[12])) * (refC); + // reaction 90: h + h2o2 => h2o + oh + k_f = 24100000 * exp(-(1997.77016324474) * invT); + qf[109] *= k_f; + qr[109] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[5] + g_RT[12])); + // reaction 91: h2o + oh => h + h2o2 + k_f = 7750000 * exp(-(37590.2849356126) * invT); + qf[110] *= k_f; + qr[110] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[5] - g_RT[12])); + // reaction 92: ch4 + ho2 => ch3 + h2o2 + k_f = 342000 * exp(-(9707.04948337304) * invT); + qf[111] *= k_f; + qr[111] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[11] - g_RT[12])); + // reaction 93: ch3 + h2o2 => ch4 + ho2 + k_f = 336500 * exp((-0.33) * logT - (1259.04809784341) * invT); + qf[112] *= k_f; + qr[112] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[11] + g_RT[12])); + // reaction 94: ch2o + ho2 => h2o2 + hco + k_f = 5.82e-09 * exp((4.53) * logT - (3299.59167768155) * invT); + qf[113] *= k_f; + qr[113] *= k_f * exp(-(-g_RT[7] + g_RT[11] - g_RT[12] + g_RT[13])); + // reaction 95: h2o2 + hco => ch2o + ho2 + k_f = 1.194e-08 * exp((4.2) * logT - (2476.32921242503) * invT); + qf[114] *= k_f; + qr[114] *= k_f * exp(-(g_RT[7] - g_RT[11] + g_RT[12] - g_RT[13])); + // reaction 96: oh + M => h + o + M + k_f = 3.909e+16 * exp((-2) * logT - (52988.714909237) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + qf[17] *= Corr * k_f; + qr[17] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[2] + g_RT[4])) * (refCinv); + // reaction 97: h + o + M => oh + M + k_f = 4720000 * exp((-1) * logT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + qf[18] *= Corr * k_f; + qr[18] *= Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[4])) * (refC); + // reaction 98: o2 + M => 2 o + M + k_f = 647300000000000 * exp((-1.5) * logT - (61140.8248952734) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + qf[19] *= Corr * k_f; + qr[19] *= Corr * k_f * exp(-(-2.000000 * g_RT[2] + g_RT[3])) * (refCinv); + // reaction 99: 2 o + M => o2 + M + k_f = 6170 * exp((-0.5) * logT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + qf[20] *= Corr * k_f; + qr[20] *= Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC); + // reaction 100: h2 + M => 2 h + M + k_f = 45700000000000 * exp((-1.4) * logT - (52535.8199100127) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + qf[21] *= Corr * k_f; + qr[21] *= Corr * k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1])) * (refCinv); + // reaction 101: 2 h + M => h2 + M + k_f = 2423 * exp((-0.4) * logT - (-1529.77866404635) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + qf[22] *= Corr * k_f; + qr[22] *= Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[1])) * (refC); + // reaction 102: c2h3 + h (+M) <=> c2h4 (+M) + k_f = 6100000 * exp((0.27) * logT - (140.900666425322) * invT); + Corr = mixture; + redP = Corr / k_f * 9.8e+17 * exp(-3.86 * logT - (1670.67933047167) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.218) * exp(-T * 0.00480769230769231) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[5] *= Corr * k_f; + qr[5] *= Corr * k_f * exp(-(g_RT[0] - g_RT[16] + g_RT[19])) * (refC); + // reaction 103: c2h3 + c2h5 => 2 c2h4 + k_f = 576500000 * exp((-0.63) * logT - (1253.00949785375) * invT); + qf[115] *= k_f; + qr[115] *= k_f * exp(-(-2.000000 * g_RT[16] + g_RT[17] + g_RT[19])); + // reaction 104: 2 c2h4 => c2h3 + c2h5 + k_f = 482000000 * exp(-(35995.0881050116) * invT); + qf[116] *= k_f; + qr[116] *= k_f * exp(-(2.000000 * g_RT[16] - g_RT[17] - g_RT[19])); + // reaction 105: c2h2 + h (+M) <=> c2h3 (+M) + k_f = 311000 * exp((0.58) * logT - (1302.82794776842) * invT); + Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; + redP = + Corr / k_f * 2.254e+28 * exp(-7.269 * logT - (3309.65601099764) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10(+exp(-T * 0.00148148148148148) + exp(-1e+15 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[6] *= Corr * k_f; + qr[6] *= Corr * k_f * exp(-(g_RT[0] + g_RT[18] - g_RT[19])) * (refC); + // reaction 106: c2h4 + h => c2h3 + h2 + k_f = 8.42e-09 * exp((4.62) * logT - (1299.80864777359) * invT); + qf[117] *= k_f; + qr[117] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[16] - g_RT[19])); + // reaction 107: c2h3 + h2 => c2h4 + h + k_f = 5.723e-07 * exp((3.79) * logT - (1626.89948054666) * invT); + qf[118] *= k_f; + qr[118] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[16] + g_RT[19])); + // reaction 108: c2h4 + oh => c2h3 + h2o + k_f = 20500000 * exp(-(2994.13916153808) * invT); + qf[119] *= k_f; + qr[119] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[16] - g_RT[19])); + // reaction 109: c2h3 + h2o => c2h4 + oh + k_f = 6033000000 * exp((-0.83) * logT - (10949.9946479107) * invT); + qf[120] *= k_f; + qr[120] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[16] + g_RT[19])); + // reaction 110: c2h2 + o2 => hcco + oh + k_f = 200 * exp((1.5) * logT - (15146.8216407221) * invT); + qf[121] *= k_f; + qr[121] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[18] - g_RT[21])); + // reaction 111: hcco + oh => c2h2 + o2 + k_f = 0.2232 * exp((1.5) * logT - (12781.7033114399) * invT); + qf[122] *= k_f; + qr[122] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[18] + g_RT[21])); + // reaction 112: c2h3 + o2 => c2h2 + ho2 + k_f = 2.12e-12 * exp((6) * logT - (4772.50685849196) * invT); + qf[123] *= k_f; + qr[123] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[18] + g_RT[19])); + // reaction 113: c2h2 + ho2 => c2h3 + o2 + k_f = 1.114e-13 * exp((6.33) * logT - (8841.51681818893) * invT); + qf[124] *= k_f; + qr[124] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[18] - g_RT[19])); + // reaction 114: h2o2 + o => ho2 + oh + k_f = 9.55 * exp((2) * logT - (1997.77016324474) * invT); + qf[125] *= k_f; + qr[125] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[11] + g_RT[12])); + // reaction 115: ho2 + oh => h2o2 + o + k_f = 0.1632 * exp((2.33) * logT - (9148.4789843298) * invT); + qf[126] *= k_f; + qr[126] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[11] - g_RT[12])); + // reaction 116: c2h2 + o => h + hcco + k_f = 14.3 * exp((2) * logT - (956.111665028967) * invT); + qf[127] *= k_f; + qr[127] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[18] - g_RT[21])); + // reaction 117: h + hcco => c2h2 + o + k_f = 0.2021 * exp((2) * logT - (6697.81382186082) * invT); + qf[128] *= k_f; + qr[128] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[18] + g_RT[21])); + // reaction 118: c2h2 + oh => ch2co + h + k_f = 2.19e-10 * exp((4.5) * logT - (-503.21666580472) * invT); + qf[129] *= k_f; + qr[129] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[18] - g_RT[20])); + // reaction 119: ch2co + h => c2h2 + oh + k_f = 2.161e-09 * exp((4.5) * logT - (9893.23964972079) * invT); + qf[130] *= k_f; + qr[130] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[18] + g_RT[20])); + // reaction 120: ch2co + h => ch3 + co + k_f = 11000000 * exp(-(1710.93666373605) * invT); + qf[131] *= k_f; + qr[131] *= k_f * exp(-(g_RT[0] - g_RT[6] - g_RT[9] + g_RT[20])); + // reaction 121: ch3 + co => ch2co + h + k_f = 2400000 * exp(-(20229.3099653497) * invT); + qf[132] *= k_f; + qr[132] *= k_f * exp(-(-g_RT[0] + g_RT[6] + g_RT[9] - g_RT[20])); + // reaction 122: ch2co + o => hcco + oh + k_f = 10000000 * exp(-(4025.73332643776) * invT); + qf[133] *= k_f; + qr[133] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[20] - g_RT[21])); + // reaction 123: hcco + oh => ch2co + o + k_f = 14320 * exp(-(-631.536915584923) * invT); + qf[134] *= k_f; + qr[134] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[20] + g_RT[21])); + // reaction 124: ch2co + oh => h2o + hcco + k_f = 10000000 * exp(-(1006.43333160944) * invT); + qf[135] *= k_f; + qr[135] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[20] - g_RT[21])); + // reaction 125: h2o + hcco => ch2co + oh + k_f = 141200 * exp(-(5029.65057471817) * invT); + qf[136] *= k_f; + qr[136] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[20] + g_RT[21])); + // reaction 126: ch2co + h => h2 + hcco + k_f = 200000000 * exp(-(4025.73332643776) * invT); + qf[137] *= k_f; + qr[137] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[20] - g_RT[21])); + // reaction 127: h2 + hcco => ch2co + h + k_f = 652200 * exp(-(422.701999275965) * invT); + qf[138] *= k_f; + qr[138] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[20] + g_RT[21])); + // reaction 128: hcco + oh => 2 hco + k_f = 10000000; + qf[139] *= k_f; + qr[139] *= k_f * exp(-(g_RT[4] - 2.000000 * g_RT[7] + g_RT[21])); + // reaction 129: 2 hco => hcco + oh + k_f = 241100000 * exp(-(20309.8246318785) * invT); + qf[140] *= k_f; + qr[140] *= k_f * exp(-(-g_RT[4] + 2.000000 * g_RT[7] - g_RT[21])); + // reaction 130: h + hcco => ch2(s) + co + k_f = 110000000; + qf[141] *= k_f; + qr[141] *= k_f * exp(-(g_RT[0] - g_RT[6] + g_RT[21] - g_RT[50])); + // reaction 131: ch2(s) + co => h + hcco + k_f = 2046000 * exp((0.89) * logT - (14004.5198093453) * invT); + qf[142] *= k_f; + qr[142] *= k_f * exp(-(-g_RT[0] + g_RT[6] - g_RT[21] + g_RT[50])); + // reaction 132: hcco + o => 2 co + h + k_f = 80000000; + qf[143] *= k_f; + qr[143] *= k_f * exp(-(-g_RT[0] + g_RT[2] - 2.000000 * g_RT[6] + g_RT[21])) * + (refCinv); + // reaction 133: c2h6 + o2 => c2h5 + ho2 + k_f = 60300000 * exp(-(26101.8484552908) * invT); + qf[144] *= k_f; + qr[144] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[15] - g_RT[17])); + // reaction 134: c2h5 + ho2 => c2h6 + o2 + k_f = 267.9 * exp((0.89) * logT - (-967.182431676671) * invT); + qf[145] *= k_f; + qr[145] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[15] + g_RT[17])); + // reaction 135: c2h6 + ho2 => c2h5 + h2o2 + k_f = 13200000 * exp(-(10300.8451490226) * invT); + qf[146] *= k_f; + qr[146] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[15] - g_RT[17])); + // reaction 136: c2h5 + h2o2 => c2h6 + ho2 + k_f = 82980 * exp((0.24) * logT - (3951.25725989866) * invT); + qf[147] *= k_f; + qr[147] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[15] + g_RT[17])); + // reaction 137: c2h3 + ch3 => c2h2 + ch4 + k_f = 392000; + qf[148] *= k_f; + qr[148] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[18] + g_RT[19])); + // reaction 138: c2h2 + ch4 => c2h3 + ch3 + k_f = 29620000 * exp(-(33237.4607764017) * invT); + qf[149] *= k_f; + qr[149] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[18] - g_RT[19])); + // reaction 139: c2h5 + ch3 => c2h4 + ch4 + k_f = 19500000 * exp((-0.5) * logT); + qf[150] *= k_f; + qr[150] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[16] + g_RT[17])); + // reaction 140: c2h4 + ch4 => c2h5 + ch3 + k_f = 28950000000 * exp((-0.7) * logT - (35310.7134395172) * invT); + qf[151] *= k_f; + qr[151] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[16] - g_RT[17])); + // reaction 141: c2h3 + h => c2h2 + h2 + k_f = 20000000 * exp(-(1258.0416645118) * invT); + qf[152] *= k_f; + qr[152] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[18] + g_RT[19])); + // reaction 142: c2h2 + h2 => c2h3 + h + k_f = 13310000 * exp(-(34258.9906079853) * invT); + qf[153] *= k_f; + qr[153] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[18] - g_RT[19])); + // reaction 143: c2h5 + h => 2 ch3 + k_f = 36100000; + qf[154] *= k_f; + qr[154] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[9] + g_RT[17])); + // reaction 144: 2 ch3 => c2h5 + h + k_f = 54460000000 * exp((-1.03) * logT - (8544.61898536414) * invT); + qf[155] *= k_f; + qr[155] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[9] - g_RT[17])); + // reaction 145: c2h3 + o2 => ch2o + hco + k_f = 1.7e+23 * exp((-5.31) * logT - (3270.90832773068) * invT); + qf[156] *= k_f; + qr[156] *= k_f * exp(-(g_RT[3] - g_RT[7] - g_RT[13] + g_RT[19])); + // reaction 146: ch2o + hco => c2h3 + o2 + k_f = 1.657e+23 * exp((-5.31) * logT - (46824.3107531292) * invT); + qf[157] *= k_f; + qr[157] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[13] - g_RT[19])); + // reaction 147: c2h6 => c2h5 + h + k_f = 2.783e+21 * exp((-1.56) * logT - (52233.8899105299) * invT); + qf[158] *= k_f; + qr[158] *= k_f * exp(-(-g_RT[0] + g_RT[15] - g_RT[17])) * (refCinv); + // reaction 148: c2h5 + h => c2h6 + k_f = 36100000; + qf[159] *= k_f; + qr[159] *= k_f * exp(-(g_RT[0] - g_RT[15] + g_RT[17])) * (refC); + // reaction 149: c2h4 + ch3 => c2h3 + ch4 + k_f = 6.62e-06 * exp((3.7) * logT - (4780.55832514484) * invT); + qf[160] *= k_f; + qr[160] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[16] - g_RT[19])); + // reaction 150: c2h3 + ch4 => c2h4 + ch3 + k_f = 1.44e-06 * exp((4.02) * logT - (2753.60159528343) * invT); + qf[161] *= k_f; + qr[161] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[16] + g_RT[19])); + // reaction 151: ch3co (+M) <=> ch3 + co (+M) + k_f = 3000000000000 * exp(-(8413.78265225491) * invT); + Corr = mixture; + redP = Corr / k_f * 1200000000 * exp(-(6299.26622254348) * invT); + Corr = redP / (1. + redP); + qf[10] *= Corr * k_f; + qr[10] *= Corr * k_f * exp(-(-g_RT[6] - g_RT[9] + g_RT[22])) * (refCinv); + // reaction 152: ch3cho => ch3 + hco + k_f = 2.614e+15 * exp((0.15) * logT - (40534.1024305702) * invT); + qf[162] *= k_f; + qr[162] *= k_f * exp(-(-g_RT[7] - g_RT[9] + g_RT[24])) * (refCinv); + // reaction 153: ch3 + hco => ch3cho + k_f = 20000000; + qf[163] *= k_f; + qr[163] *= k_f * exp(-(g_RT[7] + g_RT[9] - g_RT[24])) * (refC); + // reaction 154: ch3cho + o2 => ch3co + ho2 + k_f = 30100000 * exp(-(19700.9324662548) * invT); + qf[164] *= k_f; + qr[164] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[22] + g_RT[24])); + // reaction 155: ch3co + ho2 => ch3cho + o2 + k_f = 85520 * exp((0.32) * logT - (-976.240331661156) * invT); + qf[165] *= k_f; + qr[165] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[22] - g_RT[24])); + // reaction 156: ch3cho + oh => ch3co + h2o + k_f = 2 * exp((1.8) * logT - (654.181665546136) * invT); + qf[166] *= k_f; + qr[166] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] + g_RT[24])); + // reaction 157: ch3co + h2o => ch3cho + oh + k_f = 1.354 * exp((1.79) * logT - (16530.667471685) * invT); + qf[167] *= k_f; + qr[167] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[22] - g_RT[24])); + // reaction 158: ch3cho + h => ch3co + h2 + k_f = 13400000 * exp(-(1660.61499715557) * invT); + qf[168] *= k_f; + qr[168] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[22] + g_RT[24])); + // reaction 159: ch3co + h2 => ch3cho + h + k_f = 2096000 * exp((-0.01) * logT - (9908.33614969493) * invT); + qf[169] *= k_f; + qr[169] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[22] - g_RT[24])); + // reaction 160: ch3cho + o => ch3co + oh + k_f = 5940000 * exp(-(940.008731723216) * invT); + qf[170] *= k_f; + qr[170] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[22] + g_RT[24])); + // reaction 161: ch3co + oh => ch3cho + o + k_f = 408000 * exp((-0.01) * logT - (8137.01348606232) * invT); + qf[171] *= k_f; + qr[171] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[22] - g_RT[24])); + // reaction 162: ch3cho + ho2 => ch3co + h2o2 + k_f = 3010000 * exp(-(5998.34265639226) * invT); + qf[172] *= k_f; + qr[172] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[22] + g_RT[24])); + // reaction 163: ch3co + h2o2 => ch3cho + ho2 + k_f = 12100000 * exp((-0.34) * logT - (6043.63215631468) * invT); + qf[173] *= k_f; + qr[173] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[22] - g_RT[24])); + // reaction 164: ch3 + ch3cho => ch3co + ch4 + k_f = 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); + qf[174] *= k_f; + qr[174] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[22] + g_RT[24])); + // reaction 165: ch3co + ch4 => ch3 + ch3cho + k_f = 10.66 * exp((1.77) * logT - (11463.2756470315) * invT); + qf[175] *= k_f; + qr[175] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[22] - g_RT[24])); + // reaction 166: c3h5-a => c2h2 + ch3 + k_f = 2.397e+48 * exp((-9.9) * logT - (41304.0239292514) * invT); + qf[176] *= k_f; + qr[176] *= k_f * exp(-(-g_RT[9] - g_RT[18] + g_RT[47])) * (refCinv); + // reaction 167: c2h2 + ch3 => c3h5-a + k_f = 2.61e+40 * exp((-9.82) * logT - (18593.8558014844) * invT); + qf[177] *= k_f; + qr[177] *= k_f * exp(-(g_RT[9] + g_RT[18] - g_RT[47])) * (refC); + // reaction 168: c3h6 => c2h3 + ch3 + k_f = 2.73e+62 * exp((-13.28) * logT - (61996.2932271415) * invT); + qf[178] *= k_f; + qr[178] *= k_f * exp(-(-g_RT[9] - g_RT[19] + g_RT[26])) * (refCinv); + // reaction 169: c2h3 + ch3 => c3h6 + k_f = 4.712e+53 * exp((-13.19) * logT - (14865.0203078714) * invT); + qf[179] *= k_f; + qr[179] *= k_f * exp(-(g_RT[9] + g_RT[19] - g_RT[26])) * (refC); + // reaction 170: c2h2 + ch3 => c3h4-a + h + k_f = 67400000000000 * exp((-2.08) * logT - (15896.6144727711) * invT); + qf[180] *= k_f; + qr[180] *= k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[18] - g_RT[25])); + // reaction 171: c3h4-a + h => c2h2 + ch3 + k_f = 11490000000 * exp((-0.7) * logT - (7945.79115305652) * invT); + qf[181] *= k_f; + qr[181] *= k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[18] + g_RT[25])); + // reaction 172: c3h6 => c3h5-a + h + k_f = 2.01e+61 * exp((-13.26) * logT - (59631.1748978593) * invT); + qf[182] *= k_f; + qr[182] *= k_f * exp(-(-g_RT[0] + g_RT[26] - g_RT[47])) * (refCinv); + // reaction 173: c3h5-a + h => c3h6 + k_f = 4.887e+50 * exp((-12.25) * logT - (14130.3239757965) * invT); + qf[183] *= k_f; + qr[183] *= k_f * exp(-(g_RT[0] - g_RT[26] + g_RT[47])) * (refC); + // reaction 174: c3h6 + o => ch2co + ch3 + h + k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); + qf[184] *= k_f; + qr[184] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[9] - g_RT[20] + g_RT[26])) * + (refCinv); + // reaction 175: ch2co + ch3 + h => c3h6 + o + k_f = 1e-12; + qf[185] *= k_f; + qr[185] *= + k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[9] + g_RT[20] - g_RT[26])) * (refC); + // reaction 176: c3h6 + o => c2h5 + hco + k_f = 15.8 * exp((1.76) * logT - (-611.911465618539) * invT); + qf[186] *= k_f; + qr[186] *= k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[17] + g_RT[26])); + // reaction 177: c2h5 + hco => c3h6 + o + k_f = 0.1402 * exp((1.88) * logT - (13340.2738104831) * invT); + qf[187] *= k_f; + qr[187] *= k_f * exp(-(-g_RT[2] + g_RT[7] + g_RT[17] - g_RT[26])); + // reaction 178: c3h6 + ho2 => c3h5-a + h2o2 + k_f = 150000 * exp(-(7140.64448776897) * invT); + qf[188] *= k_f; + qr[188] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[26] - g_RT[47])); + // reaction 179: c3h5-a + h2o2 => c3h6 + ho2 + k_f = 0.5867 * exp((1.33) * logT - (4910.89144158826) * invT); + qf[189] *= k_f; + qr[189] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[26] + g_RT[47])); + // reaction 180: c3h6 + oh => c3h5-a + h2o + k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); + qf[190] *= k_f; + qr[190] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[26] - g_RT[47])); + // reaction 181: c3h5-a + h2o => c3h6 + oh + k_f = 6.194 * exp((2.01) * logT - (16042.5473058545) * invT); + qf[191] *= k_f; + qr[191] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[26] + g_RT[47])); + // reaction 182: c4h6 => 2 c2h3 + k_f = 4.027e+19 * exp((-1) * logT - (49390.7157487332) * invT); + qf[192] *= k_f; + qr[192] *= k_f * exp(-(-2.000000 * g_RT[19] + g_RT[27])) * (refCinv); + // reaction 183: 2 c2h3 => c4h6 + k_f = 12600000; + qf[193] *= k_f; + qr[193] *= k_f * exp(-(2.000000 * g_RT[19] - g_RT[27])) * (refC); + // reaction 184: c4h6 + oh => c2h5 + ch2co + k_f = 1000000; + qf[194] *= k_f; + qr[194] *= k_f * exp(-(g_RT[4] - g_RT[17] - g_RT[20] + g_RT[27])); + // reaction 185: c2h5 + ch2co => c4h6 + oh + k_f = 3730000 * exp(-(15106.5643074577) * invT); + qf[195] *= k_f; + qr[195] *= k_f * exp(-(-g_RT[4] + g_RT[17] + g_RT[20] - g_RT[27])); + // reaction 186: c4h6 + oh => c3h5-a + ch2o + k_f = 1000000; + qf[196] *= k_f; + qr[196] *= k_f * exp(-(g_RT[4] - g_RT[13] + g_RT[27] - g_RT[47])); + // reaction 187: c3h5-a + ch2o => c4h6 + oh + k_f = 3.501 * exp(-(35758.5762720834) * invT); + qf[197] *= k_f; + qr[197] *= k_f * exp(-(-g_RT[4] + g_RT[13] - g_RT[27] + g_RT[47])); + // reaction 188: c4h6 + oh => c2h3 + ch3cho + k_f = 1000000; + qf[198] *= k_f; + qr[198] *= k_f * exp(-(g_RT[4] - g_RT[19] - g_RT[24] + g_RT[27])); + // reaction 189: c2h3 + ch3cho => c4h6 + oh + k_f = 543700 * exp(-(9334.66915067755) * invT); + qf[199] *= k_f; + qr[199] *= k_f * exp(-(-g_RT[4] + g_RT[19] + g_RT[24] - g_RT[27])); + // reaction 190: c4h6 + o => c2h4 + ch2co + k_f = 1000000; + qf[200] *= k_f; + qr[200] *= k_f * exp(-(g_RT[2] - g_RT[16] - g_RT[20] + g_RT[27])); + // reaction 191: c2h4 + ch2co => c4h6 + o + k_f = 637700 * exp(-(47473.4602520173) * invT); + qf[201] *= k_f; + qr[201] *= k_f * exp(-(-g_RT[2] + g_RT[16] + g_RT[20] - g_RT[27])); + // reaction 192: c4h6 + o => c3h4-a + ch2o + k_f = 1000000; + qf[202] *= k_f; + qr[202] *= k_f * exp(-(g_RT[2] - g_RT[13] - g_RT[25] + g_RT[27])); + // reaction 193: c3h4-a + ch2o => c4h6 + o + k_f = 1075000 * exp(-(39779.2774318631) * invT); + qf[203] *= k_f; + qr[203] *= k_f * exp(-(-g_RT[2] + g_RT[13] + g_RT[25] - g_RT[27])); + // reaction 194: c2h4 + o2 => c2h3 + ho2 + k_f = 40000000 * exp(-(29287.2099498347) * invT); + qf[204] *= k_f; + qr[204] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[16] - g_RT[19])); + // reaction 195: c2h3 + ho2 => c2h4 + o2 + k_f = 49390000 * exp((-0.5) * logT - (688.400398820856) * invT); + qf[205] *= k_f; + qr[205] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[16] + g_RT[19])); + // reaction 196: ch2o + M => co + h2 + M + k_f = 1.826e+26 * exp((-4.42) * logT - (43840.2359249072) * invT); + Corr = mixture; + qf[23] *= Corr * k_f; + qr[23] *= Corr * k_f * exp(-(-g_RT[1] - g_RT[6] + g_RT[13])) * (refCinv); + // reaction 197: co + h2 + M => ch2o + M + k_f = 5.07e+15 * exp((-3.42) * logT - (42446.3257606281) * invT); + Corr = mixture; + qf[24] *= Corr * k_f; + qr[24] *= Corr * k_f * exp(-(g_RT[1] + g_RT[6] - g_RT[13])) * (refC); + // reaction 198: nc3h7 => c2h4 + ch3 + k_f = 228400000000000 * exp((-0.55) * logT - (14291.353308854) * invT); + qf[206] *= k_f; + qr[206] *= k_f * exp(-(-g_RT[9] - g_RT[16] + g_RT[28])) * (refCinv); + // reaction 199: c2h4 + ch3 => nc3h7 + k_f = 410000 * exp(-(3625.1728604572) * invT); + qf[207] *= k_f; + qr[207] *= k_f * exp(-(g_RT[9] + g_RT[16] - g_RT[28])) * (refC); + // reaction 200: nc3h7 => c3h6 + h + k_f = 2.667e+15 * exp((-0.64) * logT - (18528.4376349298) * invT); + qf[208] *= k_f; + qr[208] *= k_f * exp(-(-g_RT[0] - g_RT[26] + g_RT[28])) * (refCinv); + // reaction 201: c3h6 + h => nc3h7 + k_f = 10000000 * exp(-(1258.0416645118) * invT); + qf[209] *= k_f; + qr[209] *= k_f * exp(-(g_RT[0] + g_RT[26] - g_RT[28])) * (refC); + // reaction 202: nc3h7 + o2 => c3h6 + ho2 + k_f = 300000 * exp(-(1509.64999741416) * invT); + qf[210] *= k_f; + qr[210] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[26] + g_RT[28])); + // reaction 203: c3h6 + ho2 => nc3h7 + o2 + k_f = 200000 * exp(-(8806.29165158259) * invT); + qf[211] *= k_f; + qr[211] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[26] - g_RT[28])); + // reaction 204: c3h6 + o => c3h5-a + oh + k_f = 524000 * exp((0.7) * logT - (2960.92686159497) * invT); + qf[212] *= k_f; + qr[212] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[26] - g_RT[47])); + // reaction 205: c3h5-a + oh => c3h6 + o + k_f = 105500 * exp((0.71) * logT - (10476.9709820543) * invT); + qf[213] *= k_f; + qr[213] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[26] + g_RT[47])); + // reaction 206: c3h6 + h => c3h5-a + h2 + k_f = 0.173 * exp((2.5) * logT - (1254.01593118536) * invT); + qf[214] *= k_f; + qr[214] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[26] - g_RT[47])); + // reaction 207: c3h5-a + h2 => c3h6 + h + k_f = 0.07933 * exp((2.51) * logT - (9822.78931650813) * invT); + qf[215] *= k_f; + qr[215] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[26] + g_RT[47])); + // reaction 208: c3h6 + h => c2h4 + ch3 + k_f = 4.83e+27 * exp((-5.81) * logT - (9309.50831738731) * invT); + qf[216] *= k_f; + qr[216] *= k_f * exp(-(g_RT[0] - g_RT[9] - g_RT[16] + g_RT[26])); + // reaction 209: c2h4 + ch3 => c3h6 + h + k_f = 2.313e+27 * exp((-5.9) * logT - (15911.7109727452) * invT); + qf[217] *= k_f; + qr[217] *= k_f * exp(-(-g_RT[0] + g_RT[9] + g_RT[16] - g_RT[26])); + // reaction 210: c5h9 => c2h4 + c3h5-a + k_f = 25000000000000 * exp(-(22644.7499612124) * invT); + qf[218] *= k_f; + qr[218] *= k_f * exp(-(-g_RT[16] + g_RT[35] - g_RT[47])) * (refCinv); + // reaction 211: c5h9 => c4h6 + ch3 + k_f = 1.339e+15 * exp((-0.52) * logT - (19283.2626336369) * invT); + qf[219] *= k_f; + qr[219] *= k_f * exp(-(-g_RT[9] - g_RT[27] + g_RT[35])) * (refCinv); + // reaction 212: c4h6 + ch3 => c5h9 + k_f = 175000 * exp(-(3824.44666011587) * invT); + qf[220] *= k_f; + qr[220] *= k_f * exp(-(g_RT[9] + g_RT[27] - g_RT[35])) * (refC); + // reaction 213: c4h7 => c4h6 + h + k_f = 120000000000000 * exp(-(24808.5816241727) * invT); + qf[221] *= k_f; + qr[221] *= k_f * exp(-(-g_RT[0] - g_RT[27] + g_RT[29])) * (refCinv); + // reaction 214: c4h6 + h => c4h7 + k_f = 40000000 * exp(-(654.181665546136) * invT); + qf[222] *= k_f; + qr[222] *= k_f * exp(-(g_RT[0] + g_RT[27] - g_RT[29])) * (refC); + // reaction 215: c4h7 => c2h3 + c2h4 + k_f = 100000000000 * exp(-(18619.0166347746) * invT); + qf[223] *= k_f; + qr[223] *= k_f * exp(-(-g_RT[16] - g_RT[19] + g_RT[29])) * (refCinv); + // reaction 216: c2h3 + c2h4 => c4h7 + k_f = 50000 * exp(-(3522.51666063304) * invT); + qf[224] *= k_f; + qr[224] *= k_f * exp(-(g_RT[16] + g_RT[19] - g_RT[29])) * (refC); + // reaction 217: c4h6 + c4h8-1 => 2 c4h7 + k_f = 2350000 * exp(-(23510.2826263965) * invT); + qf[225] *= k_f; + qr[225] *= k_f * exp(-(g_RT[27] - 2.000000 * g_RT[29] + g_RT[30])); + // reaction 218: 2 c4h7 => c4h6 + c4h8-1 + k_f = 1600000; + qf[226] *= k_f; + qr[226] *= k_f * exp(-(-g_RT[27] + 2.000000 * g_RT[29] - g_RT[30])); + // reaction 219: c4h7 + ch3 => c4h6 + ch4 + k_f = 8000000; + qf[227] *= k_f; + qr[227] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[27] + g_RT[29])); + // reaction 220: c4h6 + ch4 => c4h7 + ch3 + k_f = 70500000 * exp(-(28824.2506172943) * invT); + qf[228] *= k_f; + qr[228] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[27] - g_RT[29])); + // reaction 221: c3h5-a + c4h7 => c3h6 + c4h6 + k_f = 6310000; + qf[229] *= k_f; + qr[229] *= k_f * exp(-(-g_RT[26] - g_RT[27] + g_RT[29] + g_RT[47])); + // reaction 222: c3h6 + c4h6 => c3h5-a + c4h7 + k_f = 10000 * exp(-(25160.833290236) * invT); + qf[230] *= k_f; + qr[230] *= k_f * exp(-(g_RT[26] + g_RT[27] - g_RT[29] - g_RT[47])); + // reaction 223: c4h7 + o2 => c4h6 + ho2 + k_f = 1000; + qf[231] *= k_f; + qr[231] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[27] + g_RT[29])); + // reaction 224: c4h6 + ho2 => c4h7 + o2 + k_f = 100000 * exp(-(8554.68331868023) * invT); + qf[232] *= k_f; + qr[232] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[27] - g_RT[29])); + // reaction 225: c4h7 + h => c4h6 + h2 + k_f = 31600000; + qf[233] *= k_f; + qr[233] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[27] + g_RT[29])); + // reaction 226: c4h6 + h2 => c4h7 + h + k_f = 10660000 * exp(-(28587.7387843661) * invT); + qf[234] *= k_f; + qr[234] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[27] - g_RT[29])); + // reaction 227: c2h5 + c4h7 => c2h6 + c4h6 + k_f = 3980000; + qf[235] *= k_f; + qr[235] *= k_f * exp(-(-g_RT[15] + g_RT[17] - g_RT[27] + g_RT[29])); + // reaction 228: c2h6 + c4h6 => c2h5 + c4h7 + k_f = 3211000 * exp(-(25080.3186237072) * invT); + qf[236] *= k_f; + qr[236] *= k_f * exp(-(g_RT[15] - g_RT[17] + g_RT[27] - g_RT[29])); + // reaction 229: c2h5 + c4h7 => c2h4 + c4h8-1 + k_f = 9.24 * exp((1.5) * logT - (-484.09443250414) * invT); + qf[237] *= k_f; + qr[237] *= k_f * exp(-(-g_RT[16] + g_RT[17] + g_RT[29] - g_RT[30])); + // reaction 230: c2h4 + c4h8-1 => c2h5 + c4h7 + k_f = 0.0007807 * exp((2.91) * logT - (25643.9212894085) * invT); + qf[238] *= k_f; + qr[238] *= k_f * exp(-(g_RT[16] - g_RT[17] - g_RT[29] + g_RT[30])); + // reaction 231: c2h3 + c4h7 => c2h4 + c4h6 + k_f = 3980000; + qf[239] *= k_f; + qr[239] *= k_f * exp(-(-g_RT[16] + g_RT[19] - g_RT[27] + g_RT[29])); + // reaction 232: c2h4 + c4h6 => c2h3 + c4h7 + k_f = 11570000 * exp(-(29040.6337835904) * invT); + qf[240] *= k_f; + qr[240] *= k_f * exp(-(g_RT[16] - g_RT[19] + g_RT[27] - g_RT[29])); + // reaction 233: c4h8-1 => c3h5-a + ch3 + k_f = 5e+15 * exp(-(35728.3832721351) * invT); + qf[241] *= k_f; + qr[241] *= k_f * exp(-(-g_RT[9] + g_RT[30] - g_RT[47])) * (refCinv); + // reaction 234: c3h5-a + ch3 => c4h8-1 + k_f = 5000000; + qf[242] *= k_f; + qr[242] *= k_f * exp(-(g_RT[9] - g_RT[30] + g_RT[47])) * (refC); + // reaction 235: c4h8-1 => c2h3 + c2h5 + k_f = 1e+19 * exp((-1) * logT - (48696.2767499227) * invT); + qf[243] *= k_f; + qr[243] *= k_f * exp(-(-g_RT[17] - g_RT[19] + g_RT[30])) * (refCinv); + // reaction 236: c2h3 + c2h5 => c4h8-1 + k_f = 9000000; + qf[244] *= k_f; + qr[244] *= k_f * exp(-(g_RT[17] + g_RT[19] - g_RT[30])) * (refC); + // reaction 237: c4h8-1 => c4h7 + h + k_f = 4.107e+18 * exp((-1) * logT - (48988.1424160895) * invT); + qf[245] *= k_f; + qr[245] *= k_f * exp(-(-g_RT[0] - g_RT[29] + g_RT[30])) * (refCinv); + // reaction 238: c4h7 + h => c4h8-1 + k_f = 50000000; + qf[246] *= k_f; + qr[246] *= k_f * exp(-(g_RT[0] + g_RT[29] - g_RT[30])) * (refC); + // reaction 239: c4h8-1 + ch3 => c4h7 + ch4 + k_f = 100000 * exp(-(3673.48166037445) * invT); + qf[247] *= k_f; + qr[247] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[29] + g_RT[30])); + // reaction 240: c4h7 + ch4 => c4h8-1 + ch3 + k_f = 600000 * exp(-(8987.44965127229) * invT); + qf[248] *= k_f; + qr[248] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[29] - g_RT[30])); + // reaction 241: c4h8-1 + h => c4h7 + h2 + k_f = 50000000 * exp(-(1962.54499663841) * invT); + qf[249] *= k_f; + qr[249] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[29] + g_RT[30])); + // reaction 242: c4h7 + h2 => c4h8-1 + h + k_f = 40000000 * exp(-(12681.0599782789) * invT); + qf[250] *= k_f; + qr[250] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[29] - g_RT[30])); + // reaction 243: c4h8-1 + oh => c4h7 + h2o + k_f = 22500000 * exp(-(1115.63134808906) * invT); + qf[251] *= k_f; + qr[251] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[29] + g_RT[30])); + // reaction 244: c4h7 + h2o => c4h8-1 + oh + k_f = 4772000 * exp(-(13320.1451438509) * invT); + qf[252] *= k_f; + qr[252] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[29] - g_RT[30])); + // reaction 245: c3h5-a + c4h8-1 => c3h6 + c4h7 + k_f = 79000 * exp(-(6239.88665597852) * invT); + qf[253] *= k_f; + qr[253] *= k_f * exp(-(-g_RT[26] - g_RT[29] + g_RT[30] + g_RT[47])); + // reaction 246: c3h6 + c4h7 => c3h5-a + c4h8-1 + k_f = 100000 * exp(-(8806.29165158259) * invT); + qf[254] *= k_f; + qr[254] *= k_f * exp(-(g_RT[26] + g_RT[29] - g_RT[30] - g_RT[47])); + // reaction 247: c4h8-1 + ho2 => c4h7 + h2o2 + k_f = 1400000 * exp(-(7497.92832049032) * invT); + qf[255] *= k_f; + qr[255] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[29] + g_RT[30])); + // reaction 248: c4h7 + h2o2 => c4h8-1 + ho2 + k_f = 316000 * exp(-(6541.81665546136) * invT); + qf[256] *= k_f; + qr[256] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[29] - g_RT[30])); + // reaction 249: c4h8-1 + o2 => c4h7 + ho2 + k_f = 27000000 * exp(-(16706.7933047167) * invT); + qf[257] *= k_f; + qr[257] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[29] + g_RT[30])); + // reaction 250: c4h7 + ho2 => c4h8-1 + o2 + k_f = 300000; + qf[258] *= k_f; + qr[258] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[29] - g_RT[30])); + // reaction 251: pc4h9 => c2h4 + c2h5 + k_f = 7.497e+17 * exp((-1.41) * logT - (14885.1489745036) * invT); + qf[259] *= k_f; + qr[259] *= k_f * exp(-(-g_RT[16] - g_RT[17] + g_RT[31])) * (refCinv); + // reaction 252: c2h4 + c2h5 => pc4h9 + k_f = 330000 * exp(-(3623.15999379398) * invT); + qf[260] *= k_f; + qr[260] *= k_f * exp(-(g_RT[16] + g_RT[17] - g_RT[31])) * (refC); + // reaction 253: pc4h9 => c4h8-1 + h + k_f = 1.159e+17 * exp((-1.17) * logT - (19202.7479671081) * invT); + qf[261] *= k_f; + qr[261] *= k_f * exp(-(-g_RT[0] - g_RT[30] + g_RT[31])) * (refCinv); + // reaction 254: c4h8-1 + h => pc4h9 + k_f = 10000000 * exp(-(1459.32833083369) * invT); + qf[262] *= k_f; + qr[262] *= k_f * exp(-(g_RT[0] + g_RT[30] - g_RT[31])) * (refC); + // reaction 255: o2 + pc4h9 => c4h8-1 + ho2 + k_f = 3e-25 * exp(-(1509.64999741416) * invT); + qf[263] *= k_f; + qr[263] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[30] + g_RT[31])); + // reaction 256: c4h8-1 + ho2 => o2 + pc4h9 + k_f = 2e-25 * exp(-(8806.29165158259) * invT); + qf[264] *= k_f; + qr[264] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[30] - g_RT[31])); + // reaction 257: ch3coch2 => ch2co + ch3 + k_f = 100000000000000 * exp(-(15599.7166399463) * invT); + qf[265] *= k_f; + qr[265] *= k_f * exp(-(-g_RT[9] - g_RT[20] + g_RT[32])) * (refCinv); + // reaction 258: ch2co + ch3 => ch3coch2 + k_f = 100000 * exp(-(3019.29999482832) * invT); + qf[266] *= k_f; + qr[266] *= k_f * exp(-(g_RT[9] + g_RT[20] - g_RT[32])) * (refC); + // reaction 259: c2h5co => c2h5 + co + k_f = 1.834e+15 * exp((-0.73) * logT - (6496.52715553893) * invT); + qf[267] *= k_f; + qr[267] *= k_f * exp(-(-g_RT[6] - g_RT[17] + g_RT[34])) * (refCinv); + // reaction 260: c2h5 + co => c2h5co + k_f = 151000 * exp(-(2420.4721625207) * invT); + qf[268] *= k_f; + qr[268] *= k_f * exp(-(g_RT[6] + g_RT[17] - g_RT[34])) * (refC); + // reaction 261: c2h5cho + h => c2h5co + h2 + k_f = 40000000 * exp(-(2113.50999637982) * invT); + qf[269] *= k_f; + qr[269] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[33] - g_RT[34])); + // reaction 262: c2h5co + h2 => c2h5cho + h + k_f = 5854000 * exp(-(10361.2311489192) * invT); + qf[270] *= k_f; + qr[270] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[33] + g_RT[34])); + // reaction 263: c2h5cho + o => c2h5co + oh + k_f = 5000000 * exp(-(900.757831790448) * invT); + qf[271] *= k_f; + qr[271] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[33] - g_RT[34])); + // reaction 264: c2h5co + oh => c2h5cho + o + k_f = 321400 * exp(-(8091.72398613989) * invT); + qf[272] *= k_f; + qr[272] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[33] + g_RT[34])); + // reaction 265: c2h5cho + oh => c2h5co + h2o + k_f = 26900 * exp((0.76) * logT - (-171.093666373605) * invT); + qf[273] *= k_f; + qr[273] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[33] - g_RT[34])); + // reaction 266: c2h5co + h2o => c2h5cho + oh + k_f = 17050 * exp((0.76) * logT - (15700.3599731073) * invT); + qf[274] *= k_f; + qr[274] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[33] + g_RT[34])); + // reaction 267: c2h5cho + ch3 => c2h5co + ch4 + k_f = 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); + qf[275] *= k_f; + qr[275] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[33] - g_RT[34])); + // reaction 268: c2h5co + ch4 => c2h5cho + ch3 + k_f = 9.972 * exp((1.78) * logT - (11463.2756470315) * invT); + qf[276] *= k_f; + qr[276] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[33] + g_RT[34])); + // reaction 269: c2h5cho + ho2 => c2h5co + h2o2 + k_f = 2800000 * exp(-(6843.74665494419) * invT); + qf[277] *= k_f; + qr[277] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[33] - g_RT[34])); + // reaction 270: c2h5co + h2o2 => c2h5cho + ho2 + k_f = 10530000 * exp((-0.33) * logT - (6884.00398820857) * invT); + qf[278] *= k_f; + qr[278] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[33] + g_RT[34])); + // reaction 271: c2h5 + c2h5cho => c2h5co + c2h6 + k_f = 1000000 * exp(-(4025.73332643776) * invT); + qf[279] *= k_f; + qr[279] *= k_f * exp(-(-g_RT[15] + g_RT[17] + g_RT[33] - g_RT[34])); + // reaction 272: c2h5co + c2h6 => c2h5 + c2h5cho + k_f = 598400000 * exp((-0.57) * logT - (10416.5849821577) * invT); + qf[280] *= k_f; + qr[280] *= k_f * exp(-(g_RT[15] - g_RT[17] - g_RT[33] + g_RT[34])); + // reaction 273: c2h5cho => c2h5 + hco + k_f = 9.85e+18 * exp((-0.73) * logT - (41117.8337629036) * invT); + qf[281] *= k_f; + qr[281] *= k_f * exp(-(-g_RT[7] - g_RT[17] + g_RT[33])) * (refCinv); + // reaction 274: c2h5 + hco => c2h5cho + k_f = 18100000; + qf[282] *= k_f; + qr[282] *= k_f * exp(-(g_RT[7] + g_RT[17] - g_RT[33])) * (refC); + // reaction 275: c2h5cho + o2 => c2h5co + ho2 + k_f = 10050000 * exp(-(20480.9182982521) * invT); + qf[283] *= k_f; + qr[283] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[33] - g_RT[34])); + // reaction 276: c2h5co + ho2 => c2h5cho + o2 + k_f = 26720 * exp((0.33) * logT - (-199.273799658669) * invT); + qf[284] *= k_f; + qr[284] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[33] + g_RT[34])); + // reaction 277: c2h3 + c2h5cho => c2h4 + c2h5co + k_f = 1700000 * exp(-(4247.14865939183) * invT); + qf[285] *= k_f; + qr[285] *= k_f * exp(-(-g_RT[16] + g_RT[19] + g_RT[33] - g_RT[34])); + // reaction 278: c2h4 + c2h5co => c2h3 + c2h5cho + k_f = 3661 * exp((0.83) * logT - (12167.7789791581) * invT); + qf[286] *= k_f; + qr[286] *= k_f * exp(-(g_RT[16] - g_RT[19] - g_RT[33] + g_RT[34])); + // reaction 279: c2h5cho + c3h5-a => c2h5co + c3h6 + k_f = 1700000 * exp(-(4247.14865939183) * invT); + qf[287] *= k_f; + qr[287] *= k_f * exp(-(-g_RT[26] + g_RT[33] - g_RT[34] + g_RT[47])); + // reaction 280: c2h5co + c3h6 => c2h5cho + c3h5-a + k_f = 10000000 * exp(-(14090.0666425322) * invT); + qf[288] *= k_f; + qr[288] *= k_f * exp(-(g_RT[26] - g_RT[33] + g_RT[34] - g_RT[47])); + // reaction 281: c5h10-1 => c2h5 + c3h5-a + k_f = 9.173e+20 * exp((-1.63) * logT - (37233.0011028912) * invT); + qf[289] *= k_f; + qr[289] *= k_f * exp(-(-g_RT[17] + g_RT[36] - g_RT[47])) * (refCinv); + // reaction 282: c2h5 + c3h5-a => c5h10-1 + k_f = 4000000 * exp(-(-299.917132819613) * invT); + qf[290] *= k_f; + qr[290] *= k_f * exp(-(g_RT[17] - g_RT[36] + g_RT[47])) * (refC); + // reaction 283: c5h10-1 + h => c5h9 + h2 + k_f = 28000000 * exp(-(2012.86666321888) * invT); + qf[291] *= k_f; + qr[291] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[35] + g_RT[36])); + // reaction 284: c5h9 + h2 => c5h10-1 + h + k_f = 1000000 * exp(-(7045.03332126608) * invT); + qf[292] *= k_f; + qr[292] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[35] - g_RT[36])); + // reaction 285: c5h10-1 + o => c5h9 + oh + k_f = 0.254 * exp((2.56) * logT - (-568.634832359333) * invT); + qf[293] *= k_f; + qr[293] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[35] + g_RT[36])); + // reaction 286: c5h9 + oh => c5h10-1 + o + k_f = 700000 * exp(-(15046.1783075611) * invT); + qf[294] *= k_f; + qr[294] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[35] - g_RT[36])); + // reaction 287: c5h10-1 + o => hco + pc4h9 + k_f = 100000; + qf[295] *= k_f; + qr[295] *= k_f * exp(-(g_RT[2] - g_RT[7] - g_RT[31] + g_RT[36])); + // reaction 288: c5h10-1 + o => ch3co + nc3h7 + k_f = 100000; + qf[296] *= k_f; + qr[296] *= k_f * exp(-(g_RT[2] - g_RT[22] - g_RT[28] + g_RT[36])); + // reaction 289: c5h10-1 + oh => c5h9 + h2o + k_f = 5.12 * exp((2) * logT - (-149.958566409806) * invT); + qf[297] *= k_f; + qr[297] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[35] + g_RT[36])); + // reaction 290: c5h9 + h2o => c5h10-1 + oh + k_f = 20.6 * exp((2.16) * logT - (17597.486803191) * invT); + qf[298] *= k_f; + qr[298] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[35] - g_RT[36])); + // reaction 291: c5h10-1 + oh => ch2o + pc4h9 + k_f = 100000; + qf[299] *= k_f; + qr[299] *= k_f * exp(-(g_RT[4] - g_RT[13] - g_RT[31] + g_RT[36])); + // reaction 292: c5h10-1 + oh => ch3cho + nc3h7 + k_f = 100000; + qf[300] *= k_f; + qr[300] *= k_f * exp(-(g_RT[4] - g_RT[24] - g_RT[28] + g_RT[36])); + // reaction 293: c5h10-1 + ch3 => c5h9 + ch4 + k_f = 100000 * exp(-(3673.48166037445) * invT); + qf[301] *= k_f; + qr[301] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[35] + g_RT[36])); + // reaction 294: c5h9 + ch4 => c5h10-1 + ch3 + k_f = 600000 * exp(-(9007.57831790448) * invT); + qf[302] *= k_f; + qr[302] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[35] - g_RT[36])); + // reaction 295: h + h2o2 => h2 + ho2 + k_f = 48200000 * exp(-(4000.57249314752) * invT); + qf[303] *= k_f; + qr[303] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[11] + g_RT[12])); + // reaction 296: h2 + ho2 => h + h2o2 + k_f = 1875000 * exp((0.33) * logT - (12208.0363124225) * invT); + qf[304] *= k_f; + qr[304] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[11] - g_RT[12])); + // reaction 297: hco + o => co2 + h + k_f = 30000000; + qf[305] *= k_f; + qr[305] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[7] - g_RT[8])); + // reaction 298: co2 + h => hco + o + k_f = 9677000000 * exp(-(55454.4765716801) * invT); + qf[306] *= k_f; + qr[306] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[7] + g_RT[8])); + // reaction 299: ch3co + h => ch2co + h2 + k_f = 20000000; + qf[307] *= k_f; + qr[307] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[20] + g_RT[22])); + // reaction 300: ch2co + h2 => ch3co + h + k_f = 562600000000 * exp((-1.13) * logT - (32054.9016117606) * invT); + qf[308] *= k_f; + qr[308] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[20] - g_RT[22])); + // reaction 301: ch3co + o => ch2co + oh + k_f = 20000000; + qf[309] *= k_f; + qr[309] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[20] + g_RT[22])); + // reaction 302: ch2co + oh => ch3co + o + k_f = 5951000000000 * exp((-1.13) * logT - (60738.2515626297) * invT); + qf[310] *= k_f; + qr[310] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[20] - g_RT[22])); + // reaction 303: ch3 + ch3co => ch2co + ch4 + k_f = 50000000; + qf[311] *= k_f; + qr[311] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[20] + g_RT[22])); + // reaction 304: ch2co + ch4 => ch3 + ch3co + k_f = 819700000000 * exp((-0.67) * logT - (40171.7864311908) * invT); + qf[312] *= k_f; + qr[312] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[20] - g_RT[22])); + // reaction 305: c2h4 + o => ch2cho + h + k_f = 3.39 * exp((1.88) * logT - (90.0757831790448) * invT); + qf[313] *= k_f; + qr[313] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[16] - g_RT[23])); + // reaction 306: ch2cho + h => c2h4 + o + k_f = 9.481 * exp((1.79) * logT - (8076.62748616575) * invT); + qf[314] *= k_f; + qr[314] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[16] + g_RT[23])); + // reaction 307: c2h5 + o => ch3cho + h + k_f = 50000000; + qf[315] *= k_f; + qr[315] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[17] - g_RT[24])); + // reaction 308: ch3cho + h => c2h5 + o + k_f = 550500000 * exp((0.11) * logT - (37434.2877692131) * invT); + qf[316] *= k_f; + qr[316] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[17] + g_RT[24])); + // reaction 309: c2h3 + c2h4 => c4h6 + h + k_f = 500000 * exp(-(3673.48166037445) * invT); + qf[317] *= k_f; + qr[317] *= k_f * exp(-(-g_RT[0] + g_RT[16] + g_RT[19] - g_RT[27])); + // reaction 310: c4h6 + h => c2h3 + c2h4 + k_f = 10000000 * exp(-(2365.11832928218) * invT); + qf[318] *= k_f; + qr[318] *= k_f * exp(-(g_RT[0] - g_RT[16] - g_RT[19] + g_RT[27])); + // reaction 311: c2h5o + M => ch2o + ch3 + M + k_f = 1.35e+32 * exp((-6.96) * logT - (11976.5566461523) * invT); + Corr = mixture; + qf[25] *= Corr * k_f; + qr[25] *= Corr * k_f * exp(-(-g_RT[9] - g_RT[13] + g_RT[37])) * (refCinv); + // reaction 312: ch2o + ch3 + M => c2h5o + M + k_f = 6.442e+24 * exp((-6.99) * logT - (8479.20081880953) * invT); + Corr = mixture; + qf[26] *= Corr * k_f; + qr[26] *= Corr * k_f * exp(-(g_RT[9] + g_RT[13] - g_RT[37])) * (refC); + // reaction 313: c2h5o + o2 => ch3cho + ho2 + k_f = 42800 * exp(-(552.028682387778) * invT); + qf[319] *= k_f; + qr[319] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[24] + g_RT[37])); + // reaction 314: ch3cho + ho2 => c2h5o + o2 + k_f = 387.2 * exp((0.44) * logT - (16042.5473058545) * invT); + qf[320] *= k_f; + qr[320] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[24] - g_RT[37])); + // reaction 315: h2o2 + o2 => 2 ho2 + k_f = 183900000 * exp((-0.66) * logT - (19897.1869659186) * invT); + qf[321] *= k_f; + qr[321] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[11] + g_RT[12])); + // reaction 316: 2 ho2 => h2o2 + o2 + k_f = 130000 * exp(-(-819.739948595888) * invT); + qf[322] *= k_f; + qr[322] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[11] - g_RT[12])); + // reaction 317: c2h3 + o2 => ch2cho + o + k_f = 350000000 * exp((-0.61) * logT - (2646.91966213283) * invT); + qf[323] *= k_f; + qr[323] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[19] - g_RT[23])); + // reaction 318: ch2cho + o => c2h3 + o2 + k_f = 2589000 * exp((0.12) * logT - (3250.27644443268) * invT); + qf[324] *= k_f; + qr[324] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[19] + g_RT[23])); + // reaction 319: ch3o2 + M => ch3 + o2 + M + k_f = 4.343e+21 * exp((-3.42) * logT - (15333.0118070698) * invT); + Corr = mixture; + qf[27] *= Corr * k_f; + qr[27] *= Corr * k_f * exp(-(-g_RT[3] - g_RT[9] + g_RT[38])) * (refCinv); + // reaction 320: ch3 + o2 + M => ch3o2 + M + k_f = 54400000000000 * exp((-3.3) * logT); + Corr = mixture; + qf[28] *= Corr * k_f; + qr[28] *= Corr * k_f * exp(-(g_RT[3] + g_RT[9] - g_RT[38])) * (refC); + // reaction 321: ch3o2h => ch3o + oh + k_f = 631000000000000 * exp(-(21286.0649635396) * invT); + qf[325] *= k_f; + qr[325] *= k_f * exp(-(-g_RT[4] - g_RT[14] + g_RT[39])) * (refCinv); + // reaction 322: ch3o + oh => ch3o2h + k_f = 116600 * exp((0.6) * logT - (-891.196715140159) * invT); + qf[326] *= k_f; + qr[326] *= k_f * exp(-(g_RT[4] + g_RT[14] - g_RT[39])) * (refC); + // reaction 323: c3h2 + o2 => co + h + hcco + k_f = 50000000; + qf[327] *= k_f; + qr[327] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[6] - g_RT[21] + g_RT[49])) * + (refCinv); + // reaction 324: ch2o + ch3o2 => ch3o2h + hco + k_f = 1990000 * exp(-(5867.50632328303) * invT); + qf[328] *= k_f; + qr[328] *= k_f * exp(-(-g_RT[7] + g_RT[13] + g_RT[38] - g_RT[39])); + // reaction 325: ch3o2h + hco => ch2o + ch3o2 + k_f = 8504000 * exp((-0.5) * logT - (3527.04561062528) * invT); + qf[329] *= k_f; + qr[329] *= k_f * exp(-(g_RT[7] - g_RT[13] - g_RT[38] + g_RT[39])); + // reaction 326: c2h4 + ch3o2 => c2h3 + ch3o2h + k_f = 2230000 * exp(-(8650.29448518313) * invT); + qf[330] *= k_f; + qr[330] *= k_f * exp(-(g_RT[16] - g_RT[19] + g_RT[38] - g_RT[39])); + // reaction 327: c2h3 + ch3o2h => c2h4 + ch3o2 + k_f = 8112000000 * exp((-1.33) * logT - (-749.289615383228) * invT); + qf[331] *= k_f; + qr[331] *= k_f * exp(-(-g_RT[16] + g_RT[19] - g_RT[38] + g_RT[39])); + // reaction 328: ch3o2 + ch4 => ch3 + ch3o2h + k_f = 181000 * exp(-(9299.44398407122) * invT); + qf[332] *= k_f; + qr[332] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[38] - g_RT[39])); + // reaction 329: ch3 + ch3o2h => ch3o2 + ch4 + k_f = 370800 * exp((-0.5) * logT - (-667.768515522863) * invT); + qf[333] *= k_f; + qr[333] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[38] + g_RT[39])); + // reaction 330: c2h5 + ho2 => c2h5o + oh + k_f = 32000000; + qf[334] *= k_f; + qr[334] *= k_f * exp(-(-g_RT[4] + g_RT[11] + g_RT[17] - g_RT[37])); + // reaction 331: c2h5o + oh => c2h5 + ho2 + k_f = 3075000000 * exp((-0.32) * logT - (13833.4261429717) * invT); + qf[335] *= k_f; + qr[335] *= k_f * exp(-(g_RT[4] - g_RT[11] - g_RT[17] + g_RT[37])); + // reaction 332: ch3 + ch3o2 => 2 ch3o + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[336] *= k_f; + qr[336] *= k_f * exp(-(g_RT[9] - 2.000000 * g_RT[14] + g_RT[38])); + // reaction 333: 2 ch3o => ch3 + ch3o2 + k_f = 29710000000 * exp((-0.93) * logT - (14246.0638089316) * invT); + qf[337] *= k_f; + qr[337] *= k_f * exp(-(-g_RT[9] + 2.000000 * g_RT[14] - g_RT[38])); + // reaction 334: c2h5 + ch3o2 => c2h5o + ch3o + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[338] *= k_f; + qr[338] *= k_f * exp(-(-g_RT[14] + g_RT[17] - g_RT[37] + g_RT[38])); + // reaction 335: c2h5o + ch3o => c2h5 + ch3o2 + k_f = 65690000000 * exp((-0.9) * logT - (15730.5529730555) * invT); + qf[339] *= k_f; + qr[339] *= k_f * exp(-(g_RT[14] - g_RT[17] + g_RT[37] - g_RT[38])); + // reaction 336: ch3o2 + ho2 => ch3o2h + o2 + k_f = 17500 * exp(-(-1648.03458051046) * invT); + qf[340] *= k_f; + qr[340] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[38] - g_RT[39])); + // reaction 337: ch3o2h + o2 => ch3o2 + ho2 + k_f = 51560000 * exp((-0.83) * logT - (17552.1973032686) * invT); + qf[341] *= k_f; + qr[341] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[38] + g_RT[39])); + // reaction 338: h2o2 + oh => h2o + ho2 + k_f = 580000000 * exp(-(4810.75132509312) * invT); + qf[342] *= k_f; + qr[342] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[11] + g_RT[12])); + // reaction 339: h2o + ho2 => h2o2 + oh + k_f = 97710000 * exp((0.33) * logT - (20641.9476313096) * invT); + qf[343] *= k_f; + qr[343] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[11] - g_RT[12])); + // reaction 340: 2 ch3o2 => 2 ch3o + o2 + k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + qf[344] *= k_f; + qr[344] *= k_f * + exp(-(-g_RT[3] - 2.000000 * g_RT[14] + 2.000000 * g_RT[38])) * + (refCinv); + // reaction 341: c2h6 + ch3o2 => c2h5 + ch3o2h + k_f = 13200000 * exp(-(10300.8451490226) * invT); + qf[345] *= k_f; + qr[345] *= k_f * exp(-(g_RT[15] - g_RT[17] + g_RT[38] - g_RT[39])); + // reaction 342: c2h5 + ch3o2h => c2h6 + ch3o2 + k_f = 172800 * exp((0.06) * logT - (2431.54292916841) * invT); + qf[346] *= k_f; + qr[346] *= k_f * exp(-(-g_RT[15] + g_RT[17] - g_RT[38] + g_RT[39])); + // reaction 343: c2h5o + M => ch3cho + h + M + k_f = 1.16e+29 * exp((-5.89) * logT - (12716.2851448853) * invT); + Corr = mixture; + qf[29] *= Corr * k_f; + qr[29] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[24] + g_RT[37])) * (refCinv); + // reaction 344: ch3cho + h + M => c2h5o + M + k_f = 3.063e+18 * exp((-4.78) * logT - (3069.62166140879) * invT); + Corr = mixture; + qf[30] *= Corr * k_f; + qr[30] *= Corr * k_f * exp(-(g_RT[0] + g_RT[24] - g_RT[37])) * (refC); + // reaction 345: ch3cho + ch3o2 => ch3co + ch3o2h + k_f = 3010000 * exp(-(5998.34265639226) * invT); + qf[347] *= k_f; + qr[347] *= k_f * exp(-(-g_RT[22] + g_RT[24] + g_RT[38] - g_RT[39])); + // reaction 346: ch3co + ch3o2h => ch3cho + ch3o2 + k_f = 25190000 * exp((-0.51) * logT - (4524.42104225023) * invT); + qf[348] *= k_f; + qr[348] *= k_f * exp(-(g_RT[22] - g_RT[24] - g_RT[38] + g_RT[39])); + // reaction 347: c2h3co => c2h3 + co + k_f = 304300000000000 * exp((-0.46) * logT - (15353.140473702) * invT); + qf[349] *= k_f; + qr[349] *= k_f * exp(-(-g_RT[6] - g_RT[19] + g_RT[40])) * (refCinv); + // reaction 348: c2h3 + co => c2h3co + k_f = 151000 * exp(-(2420.4721625207) * invT); + qf[350] *= k_f; + qr[350] *= k_f * exp(-(g_RT[6] + g_RT[19] - g_RT[40])) * (refC); + // reaction 349: c2h3cho + oh => c2h3co + h2o + k_f = 9.24 * exp((1.5) * logT - (-484.09443250414) * invT); + qf[351] *= k_f; + qr[351] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[40] + g_RT[41])); + // reaction 350: c2h3co + h2o => c2h3cho + oh + k_f = 21.47 * exp((1.48) * logT - (17869.2238027256) * invT); + qf[352] *= k_f; + qr[352] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[40] - g_RT[41])); + // reaction 351: c2h3cho + h => c2h3co + h2 + k_f = 13400000 * exp(-(1660.61499715557) * invT); + qf[353] *= k_f; + qr[353] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[40] + g_RT[41])); + // reaction 352: c2h3co + h2 => c2h3cho + h + k_f = 7191000 * exp((-0.02) * logT - (12389.1943121122) * invT); + qf[354] *= k_f; + qr[354] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[40] - g_RT[41])); + // reaction 353: c2h3cho + o => c2h3co + oh + k_f = 5940000 * exp(-(940.008731723216) * invT); + qf[355] *= k_f; + qr[355] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[40] + g_RT[41])); + // reaction 354: c2h3co + oh => c2h3cho + o + k_f = 1400000 * exp((-0.02) * logT - (10612.8394818215) * invT); + qf[356] *= k_f; + qr[356] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[40] - g_RT[41])); + // reaction 355: c2h3cho + ho2 => c2h3co + h2o2 + k_f = 3010000 * exp(-(5998.34265639226) * invT); + qf[357] *= k_f; + qr[357] *= k_f * exp(-(g_RT[11] - g_RT[12] - g_RT[40] + g_RT[41])); + // reaction 356: c2h3co + h2o2 => c2h3cho + ho2 + k_f = 41520000 * exp((-0.35) * logT - (8524.49031873195) * invT); + qf[358] *= k_f; + qr[358] *= k_f * exp(-(-g_RT[11] + g_RT[12] + g_RT[40] - g_RT[41])); + // reaction 357: c2h3cho + ch3 => c2h3co + ch4 + k_f = 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); + qf[359] *= k_f; + qr[359] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[40] + g_RT[41])); + // reaction 358: c2h3co + ch4 => c2h3cho + ch3 + k_f = 36.56 * exp((1.76) * logT - (13944.1338094488) * invT); + qf[360] *= k_f; + qr[360] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[40] - g_RT[41])); + // reaction 359: c2h3cho + ch3o2 => c2h3co + ch3o2h + k_f = 3010000 * exp(-(5998.34265639226) * invT); + qf[361] *= k_f; + qr[361] *= k_f * exp(-(g_RT[38] - g_RT[39] - g_RT[40] + g_RT[41])); + // reaction 360: c2h3co + ch3o2h => c2h3cho + ch3o2 + k_f = 86450000 * exp((-0.53) * logT - (7004.7759880017) * invT); + qf[362] *= k_f; + qr[362] *= k_f * exp(-(-g_RT[38] + g_RT[39] + g_RT[40] - g_RT[41])); + // reaction 361: c3h5o => c2h3cho + h + k_f = 100000000000000 * exp(-(14643.6049749173) * invT); + qf[363] *= k_f; + qr[363] *= k_f * exp(-(-g_RT[0] - g_RT[41] + g_RT[42])) * (refCinv); + // reaction 362: c2h3cho + h => c3h5o + k_f = 771400 * exp((0.48) * logT - (8932.09581803377) * invT); + qf[364] *= k_f; + qr[364] *= k_f * exp(-(g_RT[0] + g_RT[41] - g_RT[42])) * (refC); + // reaction 363: c3h5o => c2h3 + ch2o + k_f = 2028000000000 * exp((0.09) * logT - (11855.7846463592) * invT); + qf[365] *= k_f; + qr[365] *= k_f * exp(-(-g_RT[13] - g_RT[19] + g_RT[42])) * (refCinv); + // reaction 364: c2h3 + ch2o => c3h5o + k_f = 150000 * exp(-(5334.09665753003) * invT); + qf[366] *= k_f; + qr[366] *= k_f * exp(-(g_RT[13] + g_RT[19] - g_RT[42])) * (refC); + // reaction 365: c3h5o + o2 => c2h3cho + ho2 + k_f = 1000000 * exp(-(3019.29999482832) * invT); + qf[367] *= k_f; + qr[367] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[41] + g_RT[42])); + // reaction 366: c2h3cho + ho2 => c3h5o + o2 + k_f = 128800 * exp(-(16102.933305751) * invT); + qf[368] *= k_f; + qr[368] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[41] - g_RT[42])); + // reaction 367: c3h5-a + ho2 => c3h5o + oh + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[369] *= k_f; + qr[369] *= k_f * exp(-(-g_RT[4] + g_RT[11] - g_RT[42] + g_RT[47])); + // reaction 368: c3h5o + oh => c3h5-a + ho2 + k_f = 20410000 * exp((-0.16) * logT - (6169.43632276586) * invT); + qf[370] *= k_f; + qr[370] *= k_f * exp(-(g_RT[4] - g_RT[11] + g_RT[42] - g_RT[47])); + // reaction 369: c3h5-a + ch3o2 => c3h5o + ch3o + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[371] *= k_f; + qr[371] *= k_f * exp(-(-g_RT[14] + g_RT[38] - g_RT[42] + g_RT[47])); + // reaction 370: c3h5o + ch3o => c3h5-a + ch3o2 + k_f = 1994000000 * exp((-0.74) * logT - (8564.74765199633) * invT); + qf[372] *= k_f; + qr[372] *= k_f * exp(-(g_RT[14] - g_RT[38] + g_RT[42] - g_RT[47])); + // reaction 371: c3h6 + ch3o2 => c3h5-a + ch3o2h + k_f = 324000 * exp(-(7497.92832049032) * invT); + qf[373] *= k_f; + qr[373] *= k_f * exp(-(g_RT[26] + g_RT[38] - g_RT[39] - g_RT[47])); + // reaction 372: c3h5-a + ch3o2h => c3h6 + ch3o2 + k_f = 20000 * exp(-(7548.2499870708) * invT); + qf[374] *= k_f; + qr[374] *= k_f * exp(-(-g_RT[26] - g_RT[38] + g_RT[39] + g_RT[47])); + // reaction 373: ch3 + oh => ch2(s) + h2o + k_f = 26500000 * exp(-(1100.03163144912) * invT); + qf[375] *= k_f; + qr[375] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[9] - g_RT[50])); + // reaction 374: ch2(s) + h2o => ch3 + oh + k_f = 32360 * exp((0.89) * logT - (609.395382289516) * invT); + qf[376] *= k_f; + qr[376] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[9] + g_RT[50])); + // reaction 375: c4h7o => c2h3 + ch3cho + k_f = 794000000000000 * exp(-(9561.11665028967) * invT); + qf[377] *= k_f; + qr[377] *= k_f * exp(-(-g_RT[19] - g_RT[24] + g_RT[43])) * (refCinv); + // reaction 376: c2h3 + ch3cho => c4h7o + k_f = 10000 * exp(-(10064.3333160944) * invT); + qf[378] *= k_f; + qr[378] *= k_f * exp(-(g_RT[19] + g_RT[24] - g_RT[43])) * (refC); + // reaction 377: c4h7o => c2h3cho + ch3 + k_f = 794000000000000 * exp(-(9561.11665028967) * invT); + qf[379] *= k_f; + qr[379] *= k_f * exp(-(-g_RT[9] - g_RT[41] + g_RT[43])) * (refCinv); + // reaction 378: c2h3cho + ch3 => c4h7o + k_f = 10000 * exp(-(10064.3333160944) * invT); + qf[380] *= k_f; + qr[380] *= k_f * exp(-(g_RT[9] + g_RT[41] - g_RT[43])) * (refC); + // reaction 379: c4h7 + ho2 => c4h7o + oh + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[381] *= k_f; + qr[381] *= k_f * exp(-(-g_RT[4] + g_RT[11] + g_RT[29] - g_RT[43])); + // reaction 380: c4h7o + oh => c4h7 + ho2 + k_f = 100800 * exp((0.26) * logT - (8499.32948544172) * invT); + qf[382] *= k_f; + qr[382] *= k_f * exp(-(g_RT[4] - g_RT[11] - g_RT[29] + g_RT[43])); + // reaction 381: c4h7 + ch3o2 => c4h7o + ch3o + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[383] *= k_f; + qr[383] *= k_f * exp(-(-g_RT[14] + g_RT[29] + g_RT[38] - g_RT[43])); + // reaction 382: c4h7o + ch3o => c4h7 + ch3o2 + k_f = 9844000 * exp((-0.32) * logT - (10894.6408146722) * invT); + qf[384] *= k_f; + qr[384] *= k_f * exp(-(g_RT[14] - g_RT[29] - g_RT[38] + g_RT[43])); + // reaction 383: c4h8-1 + oh => ch2o + nc3h7 + k_f = 1000000; + qf[385] *= k_f; + qr[385] *= k_f * exp(-(g_RT[4] - g_RT[13] - g_RT[28] + g_RT[30])); + // reaction 384: ch2o + nc3h7 => c4h8-1 + oh + k_f = 1620000 * exp(-(6657.55648859644) * invT); + qf[386] *= k_f; + qr[386] *= k_f * exp(-(-g_RT[4] + g_RT[13] + g_RT[28] - g_RT[30])); + // reaction 385: c4h8-1 + o => c3h6 + ch2o + k_f = 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); + qf[387] *= k_f; + qr[387] *= k_f * exp(-(g_RT[2] - g_RT[13] - g_RT[26] + g_RT[30])); + // reaction 386: c3h6 + ch2o => c4h8-1 + o + k_f = 0.2 * exp((2.34) * logT - (40398.2339308029) * invT); + qf[388] *= k_f; + qr[388] *= k_f * exp(-(-g_RT[2] + g_RT[13] + g_RT[26] - g_RT[30])); + // reaction 387: c4h8-1 + o => c2h4 + ch3cho + k_f = 13000000 * exp(-(427.734165934012) * invT); + qf[389] *= k_f; + qr[389] *= k_f * exp(-(g_RT[2] - g_RT[16] - g_RT[24] + g_RT[30])); + // reaction 388: c2h4 + ch3cho => c4h8-1 + o + k_f = 2070000 * exp(-(42823.7382599816) * invT); + qf[390] *= k_f; + qr[390] *= k_f * exp(-(-g_RT[2] + g_RT[16] + g_RT[24] - g_RT[30])); + // reaction 389: c4h8-1 + o => c2h5 + ch3co + k_f = 13000000 * exp(-(427.734165934012) * invT); + qf[391] *= k_f; + qr[391] *= k_f * exp(-(g_RT[2] - g_RT[17] - g_RT[22] + g_RT[30])); + // reaction 390: c2h5 + ch3co => c4h8-1 + o + k_f = 2350000 * exp(-(19197.7158004501) * invT); + qf[392] *= k_f; + qr[392] *= k_f * exp(-(-g_RT[2] + g_RT[17] + g_RT[22] - g_RT[30])); + // reaction 391: c4h8-1 + oh => c2h5 + ch3cho + k_f = 1000000; + qf[393] *= k_f; + qr[393] *= k_f * exp(-(g_RT[4] - g_RT[17] - g_RT[24] + g_RT[30])); + // reaction 392: c2h5 + ch3cho => c4h8-1 + oh + k_f = 9330000 * exp(-(10029.1081494881) * invT); + qf[394] *= k_f; + qr[394] *= k_f * exp(-(-g_RT[4] + g_RT[17] + g_RT[24] - g_RT[30])); + // reaction 393: c4h8-1 + oh => c2h6 + ch3co + k_f = 500000; + qf[395] *= k_f; + qr[395] *= k_f * exp(-(g_RT[4] - g_RT[15] - g_RT[22] + g_RT[30])); + // reaction 394: c2h6 + ch3co => c4h8-1 + oh + k_f = 9830000 * exp(-(16319.3164720471) * invT); + qf[396] *= k_f; + qr[396] *= k_f * exp(-(-g_RT[4] + g_RT[15] + g_RT[22] - g_RT[30])); + // reaction 395: c4h8-1 + o => c2h5co + ch3 + k_f = 13000000 * exp(-(427.734165934012) * invT); + qf[397] *= k_f; + qr[397] *= k_f * exp(-(g_RT[2] - g_RT[9] + g_RT[30] - g_RT[34])); + // reaction 396: c2h5co + ch3 => c4h8-1 + o + k_f = 480000 * exp(-(16379.7024719436) * invT); + qf[398] *= k_f; + qr[398] *= k_f * exp(-(-g_RT[2] + g_RT[9] - g_RT[30] + g_RT[34])); + // reaction 397: c4h8-1 + oh => c2h5cho + ch3 + k_f = 1000000; + qf[399] *= k_f; + qr[399] *= k_f * exp(-(g_RT[4] - g_RT[9] + g_RT[30] - g_RT[33])); + // reaction 398: c2h5cho + ch3 => c4h8-1 + oh + k_f = 49500 * exp(-(8524.49031873195) * invT); + qf[400] *= k_f; + qr[400] *= k_f * exp(-(-g_RT[4] + g_RT[9] - g_RT[30] + g_RT[33])); + // reaction 399: c4h8-1 + oh => c2h5co + ch4 + k_f = 500000; + qf[401] *= k_f; + qr[401] *= k_f * exp(-(g_RT[4] - g_RT[10] + g_RT[30] - g_RT[34])); + // reaction 400: c2h5co + ch4 => c4h8-1 + oh + k_f = 22000000 * exp(-(17245.2351371277) * invT); + qf[402] *= k_f; + qr[402] *= k_f * exp(-(-g_RT[4] + g_RT[10] - g_RT[30] + g_RT[34])); + // reaction 401: c4h8-1 + ch3o2 => c4h7 + ch3o2h + k_f = 1400000 * exp(-(7497.92832049032) * invT); + qf[403] *= k_f; + qr[403] *= k_f * exp(-(-g_RT[29] + g_RT[30] + g_RT[38] - g_RT[39])); + // reaction 402: c4h7 + ch3o2h => c4h8-1 + ch3o2 + k_f = 316000 * exp(-(6541.81665546136) * invT); + qf[404] *= k_f; + qr[404] *= k_f * exp(-(g_RT[29] - g_RT[30] - g_RT[38] + g_RT[39])); + // reaction 403: c4h8ooh1-3o2 => c4h8ooh1-3 + o2 + k_f = 5.601e+22 * exp((-2.23) * logT - (19102.1046339472) * invT); + qf[405] *= k_f; + qr[405] *= k_f * exp(-(-g_RT[3] + g_RT[44] - g_RT[45])) * (refCinv); + // reaction 404: c4h8ooh1-3 + o2 => c4h8ooh1-3o2 + k_f = 7540000; + qf[406] *= k_f; + qr[406] *= k_f * exp(-(g_RT[3] - g_RT[44] + g_RT[45])) * (refC); + // reaction 405: c4h8ooh1-3o2 => nc4ket13 + oh + k_f = 25000000000 * exp(-(10768.836648221) * invT); + qf[407] *= k_f; + qr[407] *= k_f * exp(-(-g_RT[4] + g_RT[44] - g_RT[51])) * (refCinv); + // reaction 406: nc4ket13 + oh => c4h8ooh1-3o2 + k_f = 0.006893 * exp((1.3) * logT - (22493.784961471) * invT); + qf[408] *= k_f; + qr[408] *= k_f * exp(-(g_RT[4] - g_RT[44] + g_RT[51])) * (refC); + // reaction 407: c4h8ooh1-3 => c3h6 + ch2o + oh + k_f = 66370000000000 * exp((-0.16) * logT - (15046.1783075611) * invT); + qf[409] *= k_f; + qr[409] *= k_f * exp(-(-g_RT[4] - g_RT[13] - g_RT[26] + g_RT[45])) * + ((refCinv * refCinv)); + // reaction 408: pc4h9o2 => c4h8ooh1-3 + k_f = 25000000000 * exp(-(10492.0674820284) * invT); + qf[410] *= k_f; + qr[410] *= k_f * exp(-(-g_RT[45] + g_RT[46])); + // reaction 409: c4h8ooh1-3 => pc4h9o2 + k_f = 3231000000 * exp((-0.14) * logT - (3960.81837654895) * invT); + qf[411] *= k_f; + qr[411] *= k_f * exp(-(g_RT[45] - g_RT[46])); + // reaction 410: c2h5cho + ch3o2 => c2h5co + ch3o2h + k_f = 3010000 * exp(-(5998.34265639226) * invT); + qf[412] *= k_f; + qr[412] *= k_f * exp(-(g_RT[33] - g_RT[34] + g_RT[38] - g_RT[39])); + // reaction 411: c2h5co + ch3o2h => c2h5cho + ch3o2 + k_f = 23580000 * exp((-0.51) * logT - (4520.3953089238) * invT); + qf[413] *= k_f; + qr[413] *= k_f * exp(-(-g_RT[33] + g_RT[34] - g_RT[38] + g_RT[39])); + // reaction 412: c2h5cho + c4h7 => c2h5co + c4h8-1 + k_f = 1700000 * exp(-(4247.14865939183) * invT); + qf[414] *= k_f; + qr[414] *= k_f * exp(-(g_RT[29] - g_RT[30] + g_RT[33] - g_RT[34])); + // reaction 413: c2h5co + c4h8-1 => c2h5cho + c4h7 + k_f = 10000000 * exp(-(14090.0666425322) * invT); + qf[415] *= k_f; + qr[415] *= k_f * exp(-(-g_RT[29] + g_RT[30] - g_RT[33] + g_RT[34])); + // reaction 414: c3h4-a + ho2 => c2h4 + co + oh + k_f = 1000000 * exp(-(7045.03332126608) * invT); + qf[416] *= k_f; + qr[416] *= k_f * exp(-(-g_RT[4] - g_RT[6] + g_RT[11] - g_RT[16] + g_RT[25])) * + (refCinv); + // reaction 415: c2h4 + co + oh => c3h4-a + ho2 + k_f = 1e-12; + qf[417] *= k_f; + qr[417] *= + k_f * exp(-(g_RT[4] + g_RT[6] - g_RT[11] + g_RT[16] - g_RT[25])) * (refC); + // reaction 416: c3h4-a + ho2 => c3h3 + h2o2 + k_f = 30000000 * exp(-(7045.03332126608) * invT); + qf[418] *= k_f; + qr[418] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[25] - g_RT[48])); + // reaction 417: c3h3 + h2o2 => c3h4-a + ho2 + k_f = 15510000000 * exp((-1.38) * logT - (22141.5332954077) * invT); + qf[419] *= k_f; + qr[419] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[25] + g_RT[48])); + // reaction 418: c3h6 + o2 => c3h5-a + ho2 + k_f = 4000000 * exp(-(20078.3449656083) * invT); + qf[420] *= k_f; + qr[420] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[26] - g_RT[47])); + // reaction 419: c3h5-a + ho2 => c3h6 + o2 + k_f = 33320 * exp((0.34) * logT - (-279.788466187424) * invT); + qf[421] *= k_f; + qr[421] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[26] + g_RT[47])); + // reaction 420: c3h6 + ch3 => c3h5-a + ch4 + k_f = 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + qf[422] *= k_f; + qr[422] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[26] - g_RT[47])); + // reaction 421: c3h5-a + ch4 => c3h6 + ch3 + k_f = 2.647e-05 * exp((3.51) * logT - (11664.5623133534) * invT); + qf[423] *= k_f; + qr[423] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[26] + g_RT[47])); + // reaction 422: c2h5 + c3h6 => c2h6 + c3h5-a + k_f = 100000 * exp(-(4931.52332488625) * invT); + qf[424] *= k_f; + qr[424] *= k_f * exp(-(-g_RT[15] + g_RT[17] + g_RT[26] - g_RT[47])); + // reaction 423: c2h6 + c3h5-a => c2h5 + c3h6 + k_f = 0.5369 * exp((1.33) * logT - (8272.88198582959) * invT); + qf[425] *= k_f; + qr[425] *= k_f * exp(-(g_RT[15] - g_RT[17] - g_RT[26] + g_RT[47])); + // reaction 424: c3h5-a + ho2 => c2h3 + ch2o + oh + k_f = 1e-24; + qf[426] *= k_f; + qr[426] *= k_f * + exp(-(-g_RT[4] + g_RT[11] - g_RT[13] - g_RT[19] + g_RT[47])) * + (refCinv); + // reaction 425: c2h3 + ch2o + oh => c3h5-a + ho2 + k_f = 1e-42; + qf[427] *= k_f; + qr[427] *= + k_f * exp(-(g_RT[4] - g_RT[11] + g_RT[13] + g_RT[19] - g_RT[47])) * (refC); + // reaction 426: c3h5-a + h => c3h4-a + h2 + k_f = 18100000; + qf[428] *= k_f; + qr[428] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[25] + g_RT[47])); + // reaction 427: c3h4-a + h2 => c3h5-a + h + k_f = 12300000 * exp((0.12) * logT - (23766.9231259569) * invT); + qf[429] *= k_f; + qr[429] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[25] - g_RT[47])); + // reaction 428: c3h5-a + ch3 => c3h4-a + ch4 + k_f = 100000; + qf[430] *= k_f; + qr[430] *= k_f * exp(-(g_RT[9] - g_RT[10] - g_RT[25] + g_RT[47])); + // reaction 429: c3h4-a + ch4 => c3h5-a + ch3 + k_f = 4921000 * exp((0.05) * logT - (24043.6922921495) * invT); + qf[431] *= k_f; + qr[431] *= k_f * exp(-(-g_RT[9] + g_RT[10] + g_RT[25] - g_RT[47])); + // reaction 430: c2h5 + c3h5-a => c2h6 + c3h4-a + k_f = 400000; + qf[432] *= k_f; + qr[432] *= k_f * exp(-(-g_RT[15] + g_RT[17] - g_RT[25] + g_RT[47])); + // reaction 431: c2h6 + c3h4-a => c2h5 + c3h5-a + k_f = 1802000 * exp((0.05) * logT - (20294.7281319043) * invT); + qf[433] *= k_f; + qr[433] *= k_f * exp(-(g_RT[15] - g_RT[17] + g_RT[25] - g_RT[47])); + // reaction 432: c2h5 + c3h5-a => c2h4 + c3h6 + k_f = 400000; + qf[434] *= k_f; + qr[434] *= k_f * exp(-(-g_RT[16] + g_RT[17] - g_RT[26] + g_RT[47])); + // reaction 433: c2h4 + c3h6 => c2h5 + c3h5-a + k_f = 69370000000 * exp((-1.33) * logT - (26569.8399544892) * invT); + qf[435] *= k_f; + qr[435] *= k_f * exp(-(g_RT[16] - g_RT[17] + g_RT[26] - g_RT[47])); + // reaction 434: c2h3 + c3h5-a => c2h4 + c3h4-a + k_f = 1000000; + qf[436] *= k_f; + qr[436] *= k_f * exp(-(-g_RT[16] + g_RT[19] - g_RT[25] + g_RT[47])); + // reaction 435: c2h4 + c3h4-a => c2h3 + c3h5-a + k_f = 16240000 * exp((0.05) * logT - (24250.0111251294) * invT); + qf[437] *= k_f; + qr[437] *= k_f * exp(-(g_RT[16] - g_RT[19] + g_RT[25] - g_RT[47])); + // reaction 436: c3h4-a + c3h6 => 2 c3h5-a + k_f = 839100000000 * exp((-1.29) * logT - (16953.369470961) * invT); + qf[438] *= k_f; + qr[438] *= k_f * exp(-(g_RT[25] + g_RT[26] - 2.000000 * g_RT[47])); + // reaction 437: 2 c3h5-a => c3h4-a + c3h6 + k_f = 1000000; + qf[439] *= k_f; + qr[439] *= k_f * exp(-(-g_RT[25] - g_RT[26] + 2.000000 * g_RT[47])); + // reaction 438: c3h5-a + o2 => c2h3cho + oh + k_f = 24700000 * exp((-0.44) * logT - (11584.0476468246) * invT); + qf[440] *= k_f; + qr[440] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[41] + g_RT[47])); + // reaction 439: c2h3cho + oh => c3h5-a + o2 + k_f = 190300000 * exp((-0.8) * logT - (37680.8639354574) * invT); + qf[441] *= k_f; + qr[441] *= k_f * exp(-(-g_RT[3] + g_RT[4] + g_RT[41] - g_RT[47])); + // reaction 440: c3h4-a + M => c3h3 + h + M + k_f = 114300000000 * exp(-(35225.1666063304) * invT); + Corr = mixture; + qf[31] *= Corr * k_f; + qr[31] *= Corr * k_f * exp(-(-g_RT[0] + g_RT[25] - g_RT[48])) * (refCinv); + // reaction 441: c3h3 + h + M => c3h4-a + M + k_f = 1798 * exp((-0.38) * logT - (5339.12882418808) * invT); + Corr = mixture; + qf[32] *= Corr * k_f; + qr[32] *= Corr * k_f * exp(-(g_RT[0] - g_RT[25] + g_RT[48])) * (refC); + // reaction 442: c3h4-a + o2 => c3h3 + ho2 + k_f = 40000000 * exp(-(19705.9646329128) * invT); + qf[442] *= k_f; + qr[442] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[25] - g_RT[48])); + // reaction 443: c3h3 + ho2 => c3h4-a + o2 + k_f = 117500 * exp((0.3) * logT - (19.1222333005793) * invT); + qf[443] *= k_f; + qr[443] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[25] + g_RT[48])); + // reaction 444: c3h3 + h => c3h2 + h2 + k_f = 50000000; + qf[444] *= k_f; + qr[444] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[48] - g_RT[49])); + // reaction 445: c3h2 + h2 => c3h3 + h + k_f = 38530 * exp((0.38) * logT - (2314.79666270171) * invT); + qf[445] *= k_f; + qr[445] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[48] + g_RT[49])); + // reaction 446: c3h4-a + oh => c3h3 + h2o + k_f = 10 * exp((2) * logT - (503.21666580472) * invT); + qf[446] *= k_f; + qr[446] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[25] - g_RT[48])); + // reaction 447: c3h3 + h2o => c3h4-a + oh + k_f = 7.003 * exp((1.97) * logT - (17371.0393035789) * invT); + qf[447] *= k_f; + qr[447] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[25] + g_RT[48])); + // reaction 448: c3h4-a + o => c2h4 + co + k_f = 7800000 * exp(-(805.146665287552) * invT); + qf[448] *= k_f; + qr[448] *= k_f * exp(-(g_RT[2] - g_RT[6] - g_RT[16] + g_RT[25])); + // reaction 449: c2h4 + co => c3h4-a + o + k_f = 82800000 * exp((-0.21) * logT - (62801.439892429) * invT); + qf[449] *= k_f; + qr[449] *= k_f * exp(-(-g_RT[2] + g_RT[6] + g_RT[16] - g_RT[25])); + // reaction 450: c3h2 + oh => c2h2 + hco + k_f = 50000000; + qf[450] *= k_f; + qr[450] *= k_f * exp(-(g_RT[4] - g_RT[7] - g_RT[18] + g_RT[49])); + // reaction 451: c2h2 + hco => c3h2 + oh + k_f = 290700000000000 * exp((-1.39) * logT - (39512.5725989866) * invT); + qf[451] *= k_f; + qr[451] *= k_f * exp(-(-g_RT[4] + g_RT[7] + g_RT[18] - g_RT[49])); + // reaction 452: c3h5-a => c3h4-a + h + k_f = 6.663e+15 * exp((-0.43) * logT - (31813.3576121744) * invT); + qf[452] *= k_f; + qr[452] *= k_f * exp(-(-g_RT[0] - g_RT[25] + g_RT[47])) * (refCinv); + // reaction 453: c3h4-a + h => c3h5-a + k_f = 240000 * exp((0.69) * logT - (1513.17251407479) * invT); + qf[453] *= k_f; + qr[453] *= k_f * exp(-(g_RT[0] + g_RT[25] - g_RT[47])) * (refC); + // reaction 454: c3h4-a + h => c3h3 + h2 + k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); + qf[454] *= k_f; + qr[454] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[25] - g_RT[48])); + // reaction 455: c3h3 + h2 => c3h4-a + h + k_f = 3.235 * exp((1.97) * logT - (11755.1413131983) * invT); + qf[455] *= k_f; + qr[455] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[25] + g_RT[48])); + // reaction 456: c3h4-a + ch3 => c3h3 + ch4 + k_f = 3.67e-08 * exp((4.01) * logT - (3436.96982744624) * invT); + qf[456] *= k_f; + qr[456] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[25] - g_RT[48])); + // reaction 457: c3h3 + ch4 => c3h4-a + ch3 + k_f = 1.551e-07 * exp((3.98) * logT - (12917.5718112072) * invT); + qf[457] *= k_f; + qr[457] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[25] + g_RT[48])); + // reaction 458: c3h4-a + c3h5-a => c3h3 + c3h6 + k_f = 200000 * exp(-(3874.76832669634) * invT); + qf[458] *= k_f; + qr[458] *= k_f * exp(-(g_RT[25] - g_RT[26] + g_RT[47] - g_RT[48])); + // reaction 459: c3h3 + c3h6 => c3h4-a + c3h5-a + k_f = 26440000000000 * exp((-2.71) * logT - (21205.5502970109) * invT); + qf[459] *= k_f; + qr[459] *= k_f * exp(-(-g_RT[25] + g_RT[26] - g_RT[47] + g_RT[48])); + // reaction 460: c3h3 + oh => c3h2 + h2o + k_f = 10000000; + qf[460] *= k_f; + qr[460] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[48] - g_RT[49])); + // reaction 461: c3h2 + h2o => c3h3 + oh + k_f = 1343000000 * exp(-(7890.437319818) * invT); + qf[461] *= k_f; + qr[461] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[48] + g_RT[49])); + // reaction 462: c3h3 + o2 => ch2co + hco + k_f = 30100 * exp(-(1444.23183085955) * invT); + qf[462] *= k_f; + qr[462] *= k_f * exp(-(g_RT[3] - g_RT[7] - g_RT[20] + g_RT[48])); + // reaction 463: ch2co + hco => c3h3 + o2 + k_f = 488100 * exp(-(29926.2951154067) * invT); + qf[463] *= k_f; + qr[463] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[20] - g_RT[48])); + // reaction 464: pc4h9o2 => o2 + pc4h9 + k_f = 6.155e+19 * exp((-1.38) * logT - (17869.2238027256) * invT); + qf[464] *= k_f; + qr[464] *= k_f * exp(-(-g_RT[3] - g_RT[31] + g_RT[46])) * (refCinv); + // reaction 465: o2 + pc4h9 => pc4h9o2 + k_f = 4520000; + qf[465] *= k_f; + qr[465] *= k_f * exp(-(g_RT[3] + g_RT[31] - g_RT[46])) * (refC); + // reaction 466: ch2cho => ch2co + h + k_f = 3.094e+15 * exp((-0.26) * logT - (25573.4709561959) * invT); + qf[466] *= k_f; + qr[466] *= k_f * exp(-(-g_RT[0] - g_RT[20] + g_RT[23])) * (refCinv); + // reaction 467: ch2co + h => ch2cho + k_f = 50000000 * exp(-(6189.56498939805) * invT); + qf[467] *= k_f; + qr[467] *= k_f * exp(-(g_RT[0] + g_RT[20] - g_RT[23])) * (refC); + // reaction 468: ch2cho + o2 => ch2o + co + oh + k_f = 20000000 * exp(-(2113.50999637982) * invT); + qf[468] *= k_f; + qr[468] *= + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[6] - g_RT[13] + g_RT[23])) * (refCinv); + // reaction 469: nc4ket13 => ch2cho + ch3cho + oh + k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + qf[469] *= k_f; + qr[469] *= k_f * exp(-(-g_RT[4] - g_RT[23] - g_RT[24] + g_RT[51])) * + ((refCinv * refCinv)); + // reaction 470: c3h5-a + o2 => c3h4-a + ho2 + k_f = 2.18e+15 * exp((-2.85) * logT - (15478.9446401532) * invT); + qf[470] *= k_f; + qr[470] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[25] + g_RT[47])); + // reaction 471: c3h4-a + ho2 => c3h5-a + o2 + k_f = 26900000000000 * exp((-2.4) * logT - (10315.9416489968) * invT); + qf[471] *= k_f; + qr[471] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[25] - g_RT[47])); + // reaction 472: c3h5-a + o2 => ch2cho + ch2o + k_f = 7140000000 * exp((-1.21) * logT - (10592.7108151893) * invT); + qf[472] *= k_f; + qr[472] *= k_f * exp(-(g_RT[3] - g_RT[13] - g_RT[23] + g_RT[47])); + // reaction 473: ch2cho + ch2o => c3h5-a + o2 + k_f = 49440000000 * exp((-1.4) * logT - (44595.0609236143) * invT); + qf[473] *= k_f; + qr[473] *= k_f * exp(-(-g_RT[3] + g_RT[13] + g_RT[23] - g_RT[47])); + // reaction 474: c3h5-a + o2 => c2h2 + ch2o + oh + k_f = 9.72e+23 * exp((-5.71) * logT - (10793.9974815112) * invT); + qf[474] *= k_f; + qr[474] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[13] - g_RT[18] + g_RT[47])) * + (refCinv); + // reaction 475: hcco + o2 => co2 + hco + k_f = 240000 * exp(-(-429.747032597231) * invT); + qf[475] *= k_f; + qr[475] *= k_f * exp(-(g_RT[3] - g_RT[7] - g_RT[8] + g_RT[21])); + // reaction 476: co2 + hco => hcco + o2 + k_f = 147400000 * exp(-(67229.7465515105) * invT); + qf[476] *= k_f; + qr[476] *= k_f * exp(-(-g_RT[3] + g_RT[7] + g_RT[8] - g_RT[21])); + // reaction 477: ch3 + o2 => ch2o + oh + k_f = 747000 * exp(-(7170.83748771726) * invT); + qf[477] *= k_f; + qr[477] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[9] - g_RT[13])); + // reaction 478: ch2o + oh => ch3 + o2 + k_f = 777800 * exp(-(34102.9934415859) * invT); + qf[478] *= k_f; + qr[478] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[9] + g_RT[13])); + // reaction 479: c2h4 + h2 => 2 ch3 + k_f = 3767000 * exp((0.83) * logT - (42627.4837603178) * invT); + qf[479] *= k_f; + qr[479] *= k_f * exp(-(g_RT[1] - 2.000000 * g_RT[9] + g_RT[16])); + // reaction 480: 2 ch3 => c2h4 + h2 + k_f = 100000000 * exp(-(16102.933305751) * invT); + qf[480] *= k_f; + qr[480] *= k_f * exp(-(-g_RT[1] + 2.000000 * g_RT[9] - g_RT[16])); + // reaction 481: nc3h7cho + o2 => ho2 + nc3h7co + k_f = 20000000 * exp((0.5) * logT - (21235.7432969592) * invT); + qf[481] *= k_f; + qr[481] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[52] - g_RT[53])); + // reaction 482: ho2 + nc3h7co => nc3h7cho + o2 + k_f = 10 * exp((0.5) * logT - (2012.86666321888) * invT); + qf[482] *= k_f; + qr[482] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[52] + g_RT[53])); + // reaction 483: nc3h7cho + oh => h2o + nc3h7co + k_f = 26900 * exp((0.76) * logT - (-171.093666373605) * invT); + qf[483] *= k_f; + qr[483] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[52] - g_RT[53])); + // reaction 484: h2o + nc3h7co => nc3h7cho + oh + k_f = 18520 * exp((0.75) * logT - (15710.4243064233) * invT); + qf[484] *= k_f; + qr[484] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[52] + g_RT[53])); + // reaction 485: h + nc3h7cho => h2 + nc3h7co + k_f = 40000000 * exp(-(2113.50999637982) * invT); + qf[485] *= k_f; + qr[485] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[52] - g_RT[53])); + // reaction 486: h2 + nc3h7co => h + nc3h7cho + k_f = 18000000 * exp(-(12077.1999793133) * invT); + qf[486] *= k_f; + qr[486] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[52] + g_RT[53])); + // reaction 487: nc3h7cho + o => nc3h7co + oh + k_f = 5000000 * exp(-(900.757831790448) * invT); + qf[487] *= k_f; + qr[487] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[52] - g_RT[53])); + // reaction 488: nc3h7co + oh => nc3h7cho + o + k_f = 1000000 * exp(-(9561.11665028967) * invT); + qf[488] *= k_f; + qr[488] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[52] + g_RT[53])); + // reaction 489: ho2 + nc3h7cho => h2o2 + nc3h7co + k_f = 2800000 * exp(-(6843.74665494419) * invT); + qf[489] *= k_f; + qr[489] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[52] - g_RT[53])); + // reaction 490: h2o2 + nc3h7co => ho2 + nc3h7cho + k_f = 1000000 * exp(-(5032.1666580472) * invT); + qf[490] *= k_f; + qr[490] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[52] + g_RT[53])); + // reaction 491: ch3 + nc3h7cho => ch4 + nc3h7co + k_f = 1700000 * exp(-(4247.14865939183) * invT); + qf[491] *= k_f; + qr[491] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[52] - g_RT[53])); + // reaction 492: ch4 + nc3h7co => ch3 + nc3h7cho + k_f = 15000000 * exp(-(14090.0666425322) * invT); + qf[492] *= k_f; + qr[492] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[52] + g_RT[53])); + // reaction 493: ch3o2 + nc3h7cho => ch3o2h + nc3h7co + k_f = 1000000 * exp(-(4780.55832514484) * invT); + qf[493] *= k_f; + qr[493] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[52] - g_RT[53])); + // reaction 494: ch3o2h + nc3h7co => ch3o2 + nc3h7cho + k_f = 25000 * exp(-(5032.1666580472) * invT); + qf[494] *= k_f; + qr[494] *= k_f * exp(-(-g_RT[38] + g_RT[39] - g_RT[52] + g_RT[53])); + // reaction 495: nc3h7co => co + nc3h7 + k_f = 5.325e+15 * exp((-0.86) * logT - (6743.10332178324) * invT); + qf[495] *= k_f; + qr[495] *= k_f * exp(-(-g_RT[6] - g_RT[28] + g_RT[53])) * (refCinv); + // reaction 496: co + nc3h7 => nc3h7co + k_f = 150000 * exp(-(2415.43999586265) * invT); + qf[496] *= k_f; + qr[496] *= k_f * exp(-(g_RT[6] + g_RT[28] - g_RT[53])) * (refC); + // reaction 497: c2h5coch2 => c2h5 + ch2co + k_f = 15700000000000 * exp(-(15096.4999741416) * invT); + qf[497] *= k_f; + qr[497] *= k_f * exp(-(-g_RT[17] - g_RT[20] + g_RT[54])) * (refCinv); + // reaction 498: c2h5 + ch2co => c2h5coch2 + k_f = 211000 * exp(-(3698.64249366469) * invT); + qf[498] *= k_f; + qr[498] *= k_f * exp(-(g_RT[17] + g_RT[20] - g_RT[54])) * (refC); + // reaction 499: nc3h7coch2 => ch2co + nc3h7 + k_f = 1.226e+18 * exp((-1.4) * logT - (21864.7641292151) * invT); + qf[499] *= k_f; + qr[499] *= k_f * exp(-(-g_RT[20] - g_RT[28] + g_RT[55])) * (refCinv); + // reaction 500: ch2co + nc3h7 => nc3h7coch2 + k_f = 100000 * exp(-(5837.31332333475) * invT); + qf[500] *= k_f; + qr[500] *= k_f * exp(-(g_RT[20] + g_RT[28] - g_RT[55])) * (refC); + // reaction 501: nc4h9cho + o2 => ho2 + nc4h9co + k_f = 20000000 * exp((0.5) * logT - (21235.7432969592) * invT); + qf[501] *= k_f; + qr[501] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[56] - g_RT[57])); + // reaction 502: ho2 + nc4h9co => nc4h9cho + o2 + k_f = 10 * exp(-(20128.6666321888) * invT); + qf[502] *= k_f; + qr[502] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[56] + g_RT[57])); + // reaction 503: nc4h9cho + oh => h2o + nc4h9co + k_f = 26900 * exp((0.76) * logT - (-171.093666373605) * invT); + qf[503] *= k_f; + qr[503] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[56] - g_RT[57])); + // reaction 504: h2o + nc4h9co => nc4h9cho + oh + k_f = 21430 * exp((0.73) * logT - (15720.4886397394) * invT); + qf[504] *= k_f; + qr[504] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[56] + g_RT[57])); + // reaction 505: h + nc4h9cho => h2 + nc4h9co + k_f = 40000000 * exp(-(2113.50999637982) * invT); + qf[505] *= k_f; + qr[505] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[56] - g_RT[57])); + // reaction 506: h2 + nc4h9co => h + nc4h9cho + k_f = 18000000 * exp(-(12077.1999793133) * invT); + qf[506] *= k_f; + qr[506] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[56] + g_RT[57])); + // reaction 507: nc4h9cho + o => nc4h9co + oh + k_f = 5000000 * exp(-(900.757831790448) * invT); + qf[507] *= k_f; + qr[507] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[56] - g_RT[57])); + // reaction 508: nc4h9co + oh => nc4h9cho + o + k_f = 1000000 * exp(-(9561.11665028967) * invT); + qf[508] *= k_f; + qr[508] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[56] + g_RT[57])); + // reaction 509: ho2 + nc4h9cho => h2o2 + nc4h9co + k_f = 2800000 * exp(-(6843.74665494419) * invT); + qf[509] *= k_f; + qr[509] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[56] - g_RT[57])); + // reaction 510: h2o2 + nc4h9co => ho2 + nc4h9cho + k_f = 1000000 * exp(-(5032.1666580472) * invT); + qf[510] *= k_f; + qr[510] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[56] + g_RT[57])); + // reaction 511: ch3 + nc4h9cho => ch4 + nc4h9co + k_f = 1700000 * exp(-(4247.14865939183) * invT); + qf[511] *= k_f; + qr[511] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[56] - g_RT[57])); + // reaction 512: ch4 + nc4h9co => ch3 + nc4h9cho + k_f = 15000000 * exp(-(14090.0666425322) * invT); + qf[512] *= k_f; + qr[512] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[56] + g_RT[57])); + // reaction 513: ch3o2 + nc4h9cho => ch3o2h + nc4h9co + k_f = 1000000 * exp(-(4780.55832514484) * invT); + qf[513] *= k_f; + qr[513] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[56] - g_RT[57])); + // reaction 514: ch3o2h + nc4h9co => ch3o2 + nc4h9cho + k_f = 25000 * exp(-(5032.1666580472) * invT); + qf[514] *= k_f; + qr[514] *= k_f * exp(-(-g_RT[38] + g_RT[39] - g_RT[56] + g_RT[57])); + // reaction 515: nc4h9co => co + pc4h9 + k_f = 100000000000 * exp(-(4830.87999172531) * invT); + qf[515] *= k_f; + qr[515] *= k_f * exp(-(-g_RT[6] - g_RT[31] + g_RT[57])) * (refCinv); + // reaction 516: co + pc4h9 => nc4h9co + k_f = 100000; + qf[516] *= k_f; + qr[516] *= k_f * exp(-(g_RT[6] + g_RT[31] - g_RT[57])) * (refC); + // reaction 517: ch2(s) + ch4 => 2 ch3 + k_f = 40000000; + qf[517] *= k_f; + qr[517] *= k_f * exp(-(-2.000000 * g_RT[9] + g_RT[10] + g_RT[50])); + // reaction 518: 2 ch3 => ch2(s) + ch4 + k_f = 5429000000 * exp((-0.89) * logT - (7875.34081984386) * invT); + qf[518] *= k_f; + qr[518] *= k_f * exp(-(2.000000 * g_RT[9] - g_RT[10] - g_RT[50])); + // reaction 519: c2h6 + ch2(s) => c2h5 + ch3 + k_f = 120000000; + qf[519] *= k_f; + qr[519] *= k_f * exp(-(-g_RT[9] + g_RT[15] - g_RT[17] + g_RT[50])); + // reaction 520: c2h5 + ch3 => c2h6 + ch2(s) + k_f = 104100000 * exp((-0.33) * logT - (9973.75431624954) * invT); + qf[520] *= k_f; + qr[520] *= k_f * exp(-(g_RT[9] - g_RT[15] + g_RT[17] - g_RT[50])); + // reaction 521: ch2(s) + o2 => co + h + oh + k_f = 70000000; + qf[521] *= k_f; + qr[521] *= + k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[4] - g_RT[6] + g_RT[50])) * (refCinv); + // reaction 522: ch2(s) + h2 => ch3 + h + k_f = 70000000; + qf[522] *= k_f; + qr[522] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[9] + g_RT[50])); + // reaction 523: ch3 + h => ch2(s) + h2 + k_f = 248200000000 * exp((-0.89) * logT - (8116.88481943013) * invT); + qf[523] *= k_f; + qr[523] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[9] - g_RT[50])); + // reaction 524: ch2(s) + o => co + 2 h + k_f = 30000000; + qf[524] *= k_f; + qr[524] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] - g_RT[6] + g_RT[50])) * + (refCinv); + // reaction 525: ch2(s) + oh => ch2o + h + k_f = 30000000; + qf[525] *= k_f; + qr[525] *= k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[13] + g_RT[50])); + // reaction 526: ch2o + h => ch2(s) + oh + k_f = 3194000000000 * exp((-0.89) * logT - (44212.6162576027) * invT); + qf[526] *= k_f; + qr[526] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[13] - g_RT[50])); + // reaction 527: ch2(s) + co2 => ch2o + co + k_f = 3000000; + qf[527] *= k_f; + qr[527] *= k_f * exp(-(-g_RT[6] + g_RT[8] - g_RT[13] + g_RT[50])); + // reaction 528: ch2o + co => ch2(s) + co2 + k_f = 2852000000 * exp((-0.89) * logT - (32970.7559435252) * invT); + qf[528] *= k_f; + qr[528] *= k_f * exp(-(g_RT[6] - g_RT[8] + g_RT[13] - g_RT[50])); + // reaction 529: ch2(s) + ch3 => c2h4 + h + k_f = 20000000; + qf[529] *= k_f; + qr[529] *= k_f * exp(-(-g_RT[0] + g_RT[9] - g_RT[16] + g_RT[50])); + // reaction 530: c2h4 + h => ch2(s) + ch3 + k_f = 2671000000 * exp((-0.06) * logT - (34641.4352739969) * invT); + qf[530] *= k_f; + qr[530] *= k_f * exp(-(g_RT[0] - g_RT[9] + g_RT[16] - g_RT[50])); + // reaction 531: ch2(s) + ch2co => c2h4 + co + k_f = 160000000; + qf[531] *= k_f; + qr[531] *= k_f * exp(-(-g_RT[6] - g_RT[16] + g_RT[20] + g_RT[50])); + // reaction 532: c2h4 + co => ch2(s) + ch2co + k_f = 4596000000 * exp((-0.06) * logT - (53139.6799089784) * invT); + qf[532] *= k_f; + qr[532] *= k_f * exp(-(g_RT[6] + g_RT[16] - g_RT[20] - g_RT[50])); + // reaction 533: nc7h16 => c7h15-1 + h + k_f = 1.34e+88 * exp((-21.17) * logT - (71859.339876914) * invT); + qf[533] *= k_f; + qr[533] *= k_f * exp(-(-g_RT[0] + g_RT[58] - g_RT[59])) * (refCinv); + // reaction 534: c7h15-1 + h => nc7h16 + k_f = 3.374e+76 * exp((-20.22) * logT - (19932.4121325249) * invT); + qf[534] *= k_f; + qr[534] *= k_f * exp(-(g_RT[0] - g_RT[58] + g_RT[59])) * (refC); + // reaction 535: nc7h16 => c7h15-2 + h + k_f = 6.5e+87 * exp((-21.01) * logT - (70198.7248797584) * invT); + qf[535] *= k_f; + qr[535] *= k_f * exp(-(-g_RT[0] + g_RT[58] - g_RT[60])) * (refCinv); + // reaction 536: c7h15-2 + h => nc7h16 + k_f = 5.207e+74 * exp((-19.67) * logT - (19570.0961331455) * invT); + qf[536] *= k_f; + qr[536] *= k_f * exp(-(g_RT[0] - g_RT[58] + g_RT[60])) * (refC); + // reaction 537: nc7h16 => c7h15-3 + h + k_f = 6.5e+87 * exp((-21.01) * logT - (70198.7248797584) * invT); + qf[537] *= k_f; + qr[537] *= k_f * exp(-(-g_RT[0] + g_RT[58] - g_RT[61])) * (refCinv); + // reaction 538: c7h15-3 + h => nc7h16 + k_f = 5.207e+74 * exp((-19.67) * logT - (19570.0961331455) * invT); + qf[538] *= k_f; + qr[538] *= k_f * exp(-(g_RT[0] - g_RT[58] + g_RT[61])) * (refC); + // reaction 539: nc7h16 => c7h15-4 + h + k_f = 3.25e+87 * exp((-21.01) * logT - (70198.7248797584) * invT); + qf[539] *= k_f; + qr[539] *= k_f * exp(-(-g_RT[0] + g_RT[58] - g_RT[62])) * (refCinv); + // reaction 540: c7h15-4 + h => nc7h16 + k_f = 5.187e+74 * exp((-19.67) * logT - (19570.0961331455) * invT); + qf[540] *= k_f; + qr[540] *= k_f * exp(-(g_RT[0] - g_RT[58] + g_RT[62])) * (refC); + // reaction 541: nc7h16 => nc3h7 + pc4h9 + k_f = 1.415e+78 * exp((-17.71) * logT - (60738.2515626297) * invT); + qf[541] *= k_f; + qr[541] *= k_f * exp(-(-g_RT[28] - g_RT[31] + g_RT[58])) * (refCinv); + // reaction 542: nc3h7 + pc4h9 => nc7h16 + k_f = 1.363e+62 * exp((-16.11) * logT - (16334.4129720212) * invT); + qf[542] *= k_f; + qr[542] *= k_f * exp(-(g_RT[28] + g_RT[31] - g_RT[58])) * (refC); + // reaction 543: h + nc7h16 => c7h15-1 + h2 + k_f = 0.188 * exp((2.75) * logT - (3160.20066125364) * invT); + qf[543] *= k_f; + qr[543] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[58] - g_RT[59])); + // reaction 544: c7h15-1 + h2 => h + nc7h16 + k_f = 0.008926 * exp((2.7) * logT - (5308.93582423979) * invT); + qf[544] *= k_f; + qr[544] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[58] + g_RT[59])); + // reaction 545: h + nc7h16 => c7h15-2 + h2 + k_f = 2.6 * exp((2.4) * logT - (2249.8817128129) * invT); + qf[545] *= k_f; + qr[545] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[58] - g_RT[60])); + // reaction 546: c7h15-2 + h2 => h + nc7h16 + k_f = 0.003928 * exp((2.74) * logT - (5666.21965696114) * invT); + qf[546] *= k_f; + qr[546] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[58] + g_RT[60])); + // reaction 547: h + nc7h16 => c7h15-3 + h2 + k_f = 2.6 * exp((2.4) * logT - (2249.8817128129) * invT); + qf[547] *= k_f; + qr[547] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[58] - g_RT[61])); + // reaction 548: c7h15-3 + h2 => h + nc7h16 + k_f = 0.003928 * exp((2.74) * logT - (5666.21965696114) * invT); + qf[548] *= k_f; + qr[548] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[58] + g_RT[61])); + // reaction 549: h + nc7h16 => c7h15-4 + h2 + k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); + qf[549] *= k_f; + qr[549] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[58] - g_RT[62])); + // reaction 550: c7h15-4 + h2 => h + nc7h16 + k_f = 0.003913 * exp((2.74) * logT - (5666.21965696114) * invT); + qf[550] *= k_f; + qr[550] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[58] + g_RT[62])); + // reaction 551: nc7h16 + o => c7h15-1 + oh + k_f = 0.193 * exp((2.68) * logT - (1869.95313013034) * invT); + qf[551] *= k_f; + qr[551] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[59])); + // reaction 552: c7h15-1 + oh => nc7h16 + o + k_f = 0.004025 * exp((2.63) * logT - (2965.45581158721) * invT); + qf[552] *= k_f; + qr[552] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[58] + g_RT[59])); + // reaction 553: nc7h16 + o => c7h15-2 + oh + k_f = 0.0954 * exp((2.71) * logT - (1059.77429818474) * invT); + qf[553] *= k_f; + qr[553] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[60])); + // reaction 554: c7h15-2 + oh => nc7h16 + o + k_f = 6.33e-05 * exp((3.05) * logT - (3420.86689414048) * invT); + qf[554] *= k_f; + qr[554] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[58] + g_RT[60])); + // reaction 555: nc7h16 + o => c7h15-3 + oh + k_f = 0.0954 * exp((2.71) * logT - (1059.77429818474) * invT); + qf[555] *= k_f; + qr[555] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[61])); + // reaction 556: c7h15-3 + oh => nc7h16 + o + k_f = 6.33e-05 * exp((3.05) * logT - (3420.86689414048) * invT); + qf[556] *= k_f; + qr[556] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[58] + g_RT[61])); + // reaction 557: nc7h16 + o => c7h15-4 + oh + k_f = 0.0477 * exp((2.71) * logT - (1059.77429818474) * invT); + qf[557] *= k_f; + qr[557] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[62])); + // reaction 558: c7h15-4 + oh => nc7h16 + o + k_f = 6.306e-05 * exp((3.05) * logT - (3420.86689414048) * invT); + qf[558] *= k_f; + qr[558] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[58] + g_RT[62])); + // reaction 559: nc7h16 + oh => c7h15-1 + h2o + k_f = 10500 * exp((0.97) * logT - (800.114498629504) * invT); + qf[559] *= k_f; + qr[559] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[59])); + // reaction 560: c7h15-1 + h2o => nc7h16 + oh + k_f = 15000 * exp((1.05) * logT - (11740.0448132241) * invT); + qf[560] *= k_f; + qr[560] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[58] + g_RT[59])); + // reaction 561: nc7h16 + oh => c7h15-2 + h2o + k_f = 94 * exp((1.61) * logT - (-17.6125833031652) * invT); + qf[561] *= k_f; + qr[561] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[60])); + // reaction 562: c7h15-2 + h2o => nc7h16 + oh + k_f = 0.6148 * exp((1.95) * logT - (11025.4771477814) * invT); + qf[562] *= k_f; + qr[562] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[58] + g_RT[60])); + // reaction 563: nc7h16 + oh => c7h15-3 + h2o + k_f = 94 * exp((1.61) * logT - (-17.6125833031652) * invT); + qf[563] *= k_f; + qr[563] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[61])); + // reaction 564: c7h15-3 + h2o => nc7h16 + oh + k_f = 0.6148 * exp((1.95) * logT - (11025.4771477814) * invT); + qf[564] *= k_f; + qr[564] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[58] + g_RT[61])); + // reaction 565: nc7h16 + oh => c7h15-4 + h2o + k_f = 47 * exp((1.61) * logT - (-17.6125833031652) * invT); + qf[565] *= k_f; + qr[565] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[62])); + // reaction 566: c7h15-4 + h2o => nc7h16 + oh + k_f = 0.6125 * exp((1.95) * logT - (11025.4771477814) * invT); + qf[566] *= k_f; + qr[566] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[58] + g_RT[62])); + // reaction 567: ho2 + nc7h16 => c7h15-1 + h2o2 + k_f = 16800000 * exp(-(10285.7486490485) * invT); + qf[567] *= k_f; + qr[567] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[58] - g_RT[59])); + // reaction 568: c7h15-1 + h2o2 => ho2 + nc7h16 + k_f = 20500000 * exp((-0.38) * logT - (4226.51677609384) * invT); + qf[568] *= k_f; + qr[568] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[58] + g_RT[59])); + // reaction 569: ho2 + nc7h16 => c7h15-2 + h2o2 + k_f = 11200000 * exp(-(8901.90281808549) * invT); + qf[569] *= k_f; + qr[569] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[58] - g_RT[60])); + // reaction 570: c7h15-2 + h2o2 => ho2 + nc7h16 + k_f = 434800 * exp((0.01) * logT - (4108.76407629554) * invT); + qf[570] *= k_f; + qr[570] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[58] + g_RT[60])); + // reaction 571: ho2 + nc7h16 => c7h15-3 + h2o2 + k_f = 11200000 * exp(-(8901.90281808549) * invT); + qf[571] *= k_f; + qr[571] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[58] - g_RT[61])); + // reaction 572: c7h15-3 + h2o2 => ho2 + nc7h16 + k_f = 434800 * exp((0.01) * logT - (4108.76407629554) * invT); + qf[572] *= k_f; + qr[572] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[58] + g_RT[61])); + // reaction 573: ho2 + nc7h16 => c7h15-4 + h2o2 + k_f = 5600000 * exp(-(8901.90281808549) * invT); + qf[573] *= k_f; + qr[573] *= k_f * exp(-(g_RT[11] - g_RT[12] + g_RT[58] - g_RT[62])); + // reaction 574: c7h15-4 + h2o2 => ho2 + nc7h16 + k_f = 433200 * exp((0.01) * logT - (4108.76407629554) * invT); + qf[574] *= k_f; + qr[574] *= k_f * exp(-(-g_RT[11] + g_RT[12] - g_RT[58] + g_RT[62])); + // reaction 575: ch3 + nc7h16 => c7h15-1 + ch4 + k_f = 9.04e-07 * exp((3.65) * logT - (3600.01202716696) * invT); + qf[575] *= k_f; + qr[575] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[58] - g_RT[59])); + // reaction 576: c7h15-1 + ch4 => ch3 + nc7h16 + k_f = 1.121e-06 * exp((3.6) * logT - (5993.31048973421) * invT); + qf[576] *= k_f; + qr[576] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[58] + g_RT[59])); + // reaction 577: ch3 + nc7h16 => c7h15-2 + ch4 + k_f = 0.0541 * exp((2.26) * logT - (3666.93984371899) * invT); + qf[577] *= k_f; + qr[577] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[58] - g_RT[60])); + // reaction 578: c7h15-2 + ch4 => ch3 + nc7h16 + k_f = 0.002135 * exp((2.6) * logT - (7321.80248745867) * invT); + qf[578] *= k_f; + qr[578] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[58] + g_RT[60])); + // reaction 579: ch3 + nc7h16 => c7h15-3 + ch4 + k_f = 0.0541 * exp((2.26) * logT - (3666.93984371899) * invT); + qf[579] *= k_f; + qr[579] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[58] - g_RT[61])); + // reaction 580: c7h15-3 + ch4 => ch3 + nc7h16 + k_f = 0.002135 * exp((2.6) * logT - (7321.80248745867) * invT); + qf[580] *= k_f; + qr[580] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[58] + g_RT[61])); + // reaction 581: ch3 + nc7h16 => c7h15-4 + ch4 + k_f = 0.02705 * exp((2.26) * logT - (3666.93984371899) * invT); + qf[581] *= k_f; + qr[581] *= k_f * exp(-(g_RT[9] - g_RT[10] + g_RT[58] - g_RT[62])); + // reaction 582: c7h15-4 + ch4 => ch3 + nc7h16 + k_f = 0.002127 * exp((2.6) * logT - (7321.80248745867) * invT); + qf[582] *= k_f; + qr[582] *= k_f * exp(-(-g_RT[9] + g_RT[10] - g_RT[58] + g_RT[62])); + // reaction 583: nc7h16 + o2 => c7h15-1 + ho2 + k_f = 60000000 * exp(-(26569.8399544892) * invT); + qf[583] *= k_f; + qr[583] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[58] - g_RT[59])); + // reaction 584: c7h15-1 + ho2 => nc7h16 + o2 + k_f = 51750 * exp((0.28) * logT - (-204.305966316716) * invT); + qf[584] *= k_f; + qr[584] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[58] + g_RT[59])); + // reaction 585: nc7h16 + o2 => c7h15-2 + ho2 + k_f = 40000000 * exp(-(25236.3157901067) * invT); + qf[585] *= k_f; + qr[585] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[58] - g_RT[60])); + // reaction 586: c7h15-2 + ho2 => nc7h16 + o2 + k_f = 1098 * exp((0.67) * logT - (-272.240216200353) * invT); + qf[586] *= k_f; + qr[586] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[58] + g_RT[60])); + // reaction 587: nc7h16 + o2 => c7h15-3 + ho2 + k_f = 40000000 * exp(-(25236.3157901067) * invT); + qf[587] *= k_f; + qr[587] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[58] - g_RT[61])); + // reaction 588: c7h15-3 + ho2 => nc7h16 + o2 + k_f = 1098 * exp((0.67) * logT - (-272.240216200353) * invT); + qf[588] *= k_f; + qr[588] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[58] + g_RT[61])); + // reaction 589: nc7h16 + o2 => c7h15-4 + ho2 + k_f = 20000000 * exp(-(25236.3157901067) * invT); + qf[589] *= k_f; + qr[589] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[58] - g_RT[62])); + // reaction 590: c7h15-4 + ho2 => nc7h16 + o2 + k_f = 1094 * exp((0.67) * logT - (-272.240216200353) * invT); + qf[590] *= k_f; + qr[590] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[58] + g_RT[62])); + // reaction 591: c2h5 + nc7h16 => c2h6 + c7h15-1 + k_f = 100000 * exp(-(6743.10332178324) * invT); + qf[591] *= k_f; + qr[591] *= k_f * exp(-(-g_RT[15] + g_RT[17] + g_RT[58] - g_RT[59])); + // reaction 592: c2h6 + c7h15-1 => c2h5 + nc7h16 + k_f = 320000 * exp(-(6189.56498939805) * invT); + qf[592] *= k_f; + qr[592] *= k_f * exp(-(g_RT[15] - g_RT[17] - g_RT[58] + g_RT[59])); + // reaction 593: c2h5 + nc7h16 => c2h6 + c7h15-2 + k_f = 100000 * exp(-(5233.45332436908) * invT); + qf[593] *= k_f; + qr[593] *= k_f * exp(-(-g_RT[15] + g_RT[17] + g_RT[58] - g_RT[60])); + // reaction 594: c2h6 + c7h15-2 => c2h5 + nc7h16 + k_f = 100000 * exp(-(6491.49498888088) * invT); + qf[594] *= k_f; + qr[594] *= k_f * exp(-(g_RT[15] - g_RT[17] - g_RT[58] + g_RT[60])); + // reaction 595: c2h5 + nc7h16 => c2h6 + c7h15-3 + k_f = 100000 * exp(-(5233.45332436908) * invT); + qf[595] *= k_f; + qr[595] *= k_f * exp(-(-g_RT[15] + g_RT[17] + g_RT[58] - g_RT[61])); + // reaction 596: c2h6 + c7h15-3 => c2h5 + nc7h16 + k_f = 100000 * exp(-(6491.49498888088) * invT); + qf[596] *= k_f; + qr[596] *= k_f * exp(-(g_RT[15] - g_RT[17] - g_RT[58] + g_RT[61])); + // reaction 597: c2h5 + nc7h16 => c2h6 + c7h15-4 + k_f = 50000 * exp(-(5233.45332436908) * invT); + qf[597] *= k_f; + qr[597] *= k_f * exp(-(-g_RT[15] + g_RT[17] + g_RT[58] - g_RT[62])); + // reaction 598: c2h6 + c7h15-4 => c2h5 + nc7h16 + k_f = 100000 * exp(-(6491.49498888088) * invT); + qf[598] *= k_f; + qr[598] *= k_f * exp(-(g_RT[15] - g_RT[17] - g_RT[58] + g_RT[62])); + // reaction 599: c2h3 + nc7h16 => c2h4 + c7h15-1 + k_f = 1000000 * exp(-(9057.89998448495) * invT); + qf[599] *= k_f; + qr[599] *= k_f * exp(-(-g_RT[16] + g_RT[19] + g_RT[58] - g_RT[59])); + // reaction 600: c2h4 + c7h15-1 => c2h3 + nc7h16 + k_f = 2570000 * exp(-(12781.7033114399) * invT); + qf[600] *= k_f; + qr[600] *= k_f * exp(-(g_RT[16] - g_RT[19] - g_RT[58] + g_RT[59])); + // reaction 601: c2h3 + nc7h16 => c2h4 + c7h15-2 + k_f = 800000 * exp(-(8454.03998551929) * invT); + qf[601] *= k_f; + qr[601] *= k_f * exp(-(-g_RT[16] + g_RT[19] + g_RT[58] - g_RT[60])); + // reaction 602: c2h4 + c7h15-2 => c2h3 + nc7h16 + k_f = 2000000 * exp(-(12177.8433124742) * invT); + qf[602] *= k_f; + qr[602] *= k_f * exp(-(g_RT[16] - g_RT[19] - g_RT[58] + g_RT[60])); + // reaction 603: c2h3 + nc7h16 => c2h4 + c7h15-3 + k_f = 800000 * exp(-(8454.03998551929) * invT); + qf[603] *= k_f; + qr[603] *= k_f * exp(-(-g_RT[16] + g_RT[19] + g_RT[58] - g_RT[61])); + // reaction 604: c2h4 + c7h15-3 => c2h3 + nc7h16 + k_f = 2000000 * exp(-(12177.8433124742) * invT); + qf[604] *= k_f; + qr[604] *= k_f * exp(-(g_RT[16] - g_RT[19] - g_RT[58] + g_RT[61])); + // reaction 605: c2h3 + nc7h16 => c2h4 + c7h15-4 + k_f = 400000 * exp(-(8454.03998551929) * invT); + qf[605] *= k_f; + qr[605] *= k_f * exp(-(-g_RT[16] + g_RT[19] + g_RT[58] - g_RT[62])); + // reaction 606: c2h4 + c7h15-4 => c2h3 + nc7h16 + k_f = 2000000 * exp(-(12177.8433124742) * invT); + qf[606] *= k_f; + qr[606] *= k_f * exp(-(g_RT[16] - g_RT[19] - g_RT[58] + g_RT[62])); + // reaction 607: ch3o2 + nc7h16 => c7h15-1 + ch3o2h + k_f = 12100000 * exp(-(10280.7164823904) * invT); + qf[607] *= k_f; + qr[607] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[58] - g_RT[59])); + // reaction 608: c7h15-1 + ch3o2h => ch3o2 + nc7h16 + k_f = 3600000 * exp(-(4931.52332488625) * invT); + qf[608] *= k_f; + qr[608] *= k_f * exp(-(-g_RT[38] + g_RT[39] - g_RT[58] + g_RT[59])); + // reaction 609: ch3o2 + nc7h16 => c7h15-2 + ch3o2h + k_f = 8064000 * exp(-(8906.93498474354) * invT); + qf[609] *= k_f; + qr[609] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[58] - g_RT[60])); + // reaction 610: c7h15-2 + ch3o2h => ch3o2 + nc7h16 + k_f = 237600 * exp(-(1861.90166347746) * invT); + qf[610] *= k_f; + qr[610] *= k_f * exp(-(-g_RT[38] + g_RT[39] - g_RT[58] + g_RT[60])); + // reaction 611: ch3o2 + nc7h16 => c7h15-3 + ch3o2h + k_f = 8064000 * exp(-(8906.93498474354) * invT); + qf[611] *= k_f; + qr[611] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[58] - g_RT[61])); + // reaction 612: c7h15-3 + ch3o2h => ch3o2 + nc7h16 + k_f = 237600 * exp(-(1861.90166347746) * invT); + qf[612] *= k_f; + qr[612] *= k_f * exp(-(-g_RT[38] + g_RT[39] - g_RT[58] + g_RT[61])); + // reaction 613: ch3o2 + nc7h16 => c7h15-4 + ch3o2h + k_f = 4032000 * exp(-(8906.93498474354) * invT); + qf[613] *= k_f; + qr[613] *= k_f * exp(-(g_RT[38] - g_RT[39] + g_RT[58] - g_RT[62])); + // reaction 614: c7h15-4 + ch3o2h => ch3o2 + nc7h16 + k_f = 237600 * exp(-(1861.90166347746) * invT); + qf[614] *= k_f; + qr[614] *= k_f * exp(-(-g_RT[38] + g_RT[39] - g_RT[58] + g_RT[62])); + // reaction 615: c7h15-1 + nc7h16 => c7h15-2 + nc7h16 + k_f = 100000 * exp(-(5233.45332436908) * invT); + qf[615] *= k_f; + qr[615] *= k_f * exp(-(g_RT[58] - g_RT[58] + g_RT[59] - g_RT[60])); + // reaction 616: c7h15-2 + nc7h16 => c7h15-1 + nc7h16 + k_f = 150000 * exp(-(6189.56498939805) * invT); + qf[616] *= k_f; + qr[616] *= k_f * exp(-(g_RT[58] - g_RT[58] - g_RT[59] + g_RT[60])); + // reaction 617: c7h15-1 + nc7h16 => c7h15-3 + nc7h16 + k_f = 100000 * exp(-(5233.45332436908) * invT); + qf[617] *= k_f; + qr[617] *= k_f * exp(-(g_RT[58] - g_RT[58] + g_RT[59] - g_RT[61])); + // reaction 618: c7h15-3 + nc7h16 => c7h15-1 + nc7h16 + k_f = 150000 * exp(-(6189.56498939805) * invT); + qf[618] *= k_f; + qr[618] *= k_f * exp(-(g_RT[58] - g_RT[58] - g_RT[59] + g_RT[61])); + // reaction 619: c7h15-1 + nc7h16 => c7h15-4 + nc7h16 + k_f = 50000 * exp(-(5233.45332436908) * invT); + qf[619] *= k_f; + qr[619] *= k_f * exp(-(g_RT[58] - g_RT[58] + g_RT[59] - g_RT[62])); + // reaction 620: c7h15-4 + nc7h16 => c7h15-1 + nc7h16 + k_f = 150000 * exp(-(6189.56498939805) * invT); + qf[620] *= k_f; + qr[620] *= k_f * exp(-(g_RT[58] - g_RT[58] - g_RT[59] + g_RT[62])); + // reaction 621: c7h15-2 + nc7h16 => c7h15-3 + nc7h16 + k_f = 100000 * exp(-(5233.45332436908) * invT); + qf[621] *= k_f; + qr[621] *= k_f * exp(-(g_RT[58] - g_RT[58] + g_RT[60] - g_RT[61])); + // reaction 622: c7h15-3 + nc7h16 => c7h15-2 + nc7h16 + k_f = 100000 * exp(-(5233.45332436908) * invT); + qf[622] *= k_f; + qr[622] *= k_f * exp(-(g_RT[58] - g_RT[58] - g_RT[60] + g_RT[61])); + // reaction 623: c7h15-2 + nc7h16 => c7h15-4 + nc7h16 + k_f = 50000 * exp(-(5233.45332436908) * invT); + qf[623] *= k_f; + qr[623] *= k_f * exp(-(g_RT[58] - g_RT[58] + g_RT[60] - g_RT[62])); + // reaction 624: c7h15-4 + nc7h16 => c7h15-2 + nc7h16 + k_f = 100000 * exp(-(5233.45332436908) * invT); + qf[624] *= k_f; + qr[624] *= k_f * exp(-(g_RT[58] - g_RT[58] - g_RT[60] + g_RT[62])); + // reaction 625: c7h15-3 + nc7h16 => c7h15-4 + nc7h16 + k_f = 50000 * exp(-(5233.45332436908) * invT); + qf[625] *= k_f; + qr[625] *= k_f * exp(-(g_RT[58] - g_RT[58] + g_RT[61] - g_RT[62])); + // reaction 626: c7h15-4 + nc7h16 => c7h15-3 + nc7h16 + k_f = 100000 * exp(-(5233.45332436908) * invT); + qf[626] *= k_f; + qr[626] *= k_f * exp(-(g_RT[58] - g_RT[58] - g_RT[61] + g_RT[62])); + // reaction 627: c7h15-2 => c3h6 + pc4h9 + k_f = 2.218e+16 * exp((-0.89) * logT - (15161.9181406962) * invT); + qf[627] *= k_f; + qr[627] *= k_f * exp(-(-g_RT[26] - g_RT[31] + g_RT[60])) * (refCinv); + // reaction 628: c3h6 + pc4h9 => c7h15-2 + k_f = 100000 * exp(-(4126.3766595987) * invT); + qf[628] *= k_f; + qr[628] *= k_f * exp(-(g_RT[26] + g_RT[31] - g_RT[60])) * (refC); + // reaction 629: c7h15-2 => c7h14-2 + h + k_f = 2.71e+15 * exp((-0.72) * logT - (18915.9144675994) * invT); + qf[629] *= k_f; + qr[629] *= k_f * exp(-(-g_RT[0] + g_RT[60] - g_RT[63])) * (refCinv); + // reaction 630: c7h14-2 + h => c7h15-2 + k_f = 10000000 * exp(-(1459.32833083369) * invT); + qf[630] *= k_f; + qr[630] *= k_f * exp(-(g_RT[0] - g_RT[60] + g_RT[63])) * (refC); + // reaction 631: c7h15-3 => c4h8-1 + nc3h7 + k_f = 9.633e+17 * exp((-1.42) * logT - (15388.3656403083) * invT); + qf[631] *= k_f; + qr[631] *= k_f * exp(-(-g_RT[28] - g_RT[30] + g_RT[61])) * (refCinv); + // reaction 632: c4h8-1 + nc3h7 => c7h15-3 + k_f = 100000 * exp(-(3874.76832669634) * invT); + qf[632] *= k_f; + qr[632] *= k_f * exp(-(g_RT[28] + g_RT[30] - g_RT[61])) * (refC); + // reaction 633: c7h15-3 => c7h14-2 + h + k_f = 2.71e+15 * exp((-0.72) * logT - (18915.9144675994) * invT); + qf[633] *= k_f; + qr[633] *= k_f * exp(-(-g_RT[0] + g_RT[61] - g_RT[63])) * (refCinv); + // reaction 634: c7h14-2 + h => c7h15-3 + k_f = 10000000 * exp(-(1459.32833083369) * invT); + qf[634] *= k_f; + qr[634] *= k_f * exp(-(g_RT[0] - g_RT[61] + g_RT[63])) * (refC); + // reaction 635: c7h15-3 => c7h14-3 + h + k_f = 2.018e+15 * exp((-0.66) * logT - (18961.2039675218) * invT); + qf[635] *= k_f; + qr[635] *= k_f * exp(-(-g_RT[0] + g_RT[61] - g_RT[64])) * (refCinv); + // reaction 636: c7h14-3 + h => c7h15-3 + k_f = 10000000 * exp(-(1459.32833083369) * invT); + qf[636] *= k_f; + qr[636] *= k_f * exp(-(g_RT[0] - g_RT[61] + g_RT[64])) * (refC); + // reaction 637: c7h15-4 => c2h5 + c5h10-1 + k_f = 5.426e+16 * exp((-0.89) * logT - (15393.3978069664) * invT); + qf[637] *= k_f; + qr[637] *= k_f * exp(-(-g_RT[17] - g_RT[36] + g_RT[62])) * (refCinv); + // reaction 638: c2h5 + c5h10-1 => c7h15-4 + k_f = 100000 * exp(-(4126.3766595987) * invT); + qf[638] *= k_f; + qr[638] *= k_f * exp(-(g_RT[17] + g_RT[36] - g_RT[62])) * (refC); + // reaction 639: c7h15-4 => c7h14-3 + h + k_f = 4.02e+15 * exp((-0.66) * logT - (18961.2039675218) * invT); + qf[639] *= k_f; + qr[639] *= k_f * exp(-(-g_RT[0] + g_RT[62] - g_RT[64])) * (refCinv); + // reaction 640: c7h14-3 + h => c7h15-4 + k_f = 10000000 * exp(-(1459.32833083369) * invT); + qf[640] *= k_f; + qr[640] *= k_f * exp(-(g_RT[0] - g_RT[62] + g_RT[64])) * (refC); + // reaction 641: c7h15-2 + o2 => c7h14-2 + ho2 + k_f = 3e-15 * exp(-(1509.64999741416) * invT); + qf[641] *= k_f; + qr[641] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[60] - g_RT[63])); + // reaction 642: c7h14-2 + ho2 => c7h15-2 + o2 + k_f = 3.793e-15 * exp((0.05) * logT - (9193.76848425223) * invT); + qf[642] *= k_f; + qr[642] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[60] + g_RT[63])); + // reaction 643: c7h15-3 + o2 => c7h14-2 + ho2 + k_f = 3e-15 * exp(-(1509.64999741416) * invT); + qf[643] *= k_f; + qr[643] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[61] - g_RT[63])); + // reaction 644: c7h14-2 + ho2 => c7h15-3 + o2 + k_f = 3.793e-15 * exp((0.05) * logT - (9193.76848425223) * invT); + qf[644] *= k_f; + qr[644] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[61] + g_RT[63])); + // reaction 645: c7h15-3 + o2 => c7h14-3 + ho2 + k_f = 3e-15 * exp(-(1509.64999741416) * invT); + qf[645] *= k_f; + qr[645] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[61] - g_RT[64])); + // reaction 646: c7h14-3 + ho2 => c7h15-3 + o2 + k_f = 5.094e-15 * exp((-0.01) * logT - (9148.4789843298) * invT); + qf[646] *= k_f; + qr[646] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[61] + g_RT[64])); + // reaction 647: c7h15-4 + o2 => c7h14-3 + ho2 + k_f = 6e-15 * exp(-(1509.64999741416) * invT); + qf[647] *= k_f; + qr[647] *= k_f * exp(-(g_RT[3] - g_RT[11] + g_RT[62] - g_RT[64])); + // reaction 648: c7h14-3 + ho2 => c7h15-4 + o2 + k_f = 5.113e-15 * exp((-0.01) * logT - (9148.4789843298) * invT); + qf[648] *= k_f; + qr[648] *= k_f * exp(-(-g_RT[3] + g_RT[11] - g_RT[62] + g_RT[64])); + // reaction 649: c7h15-1 => c7h15-3 + k_f = 1386000000 * exp((0.98) * logT - (16988.5946375673) * invT); + qf[649] *= k_f; + qr[649] *= k_f * exp(-(g_RT[59] - g_RT[61])); + // reaction 650: c7h15-3 => c7h15-1 + k_f = 44100000 * exp((1.38) * logT - (18256.7006353952) * invT); + qf[650] *= k_f; + qr[650] *= k_f * exp(-(-g_RT[59] + g_RT[61])); + // reaction 651: c7h15-1 => c7h15-4 + k_f = 2541000000 * exp((0.35) * logT - (9943.56131630126) * invT); + qf[651] *= k_f; + qr[651] *= k_f * exp(-(g_RT[59] - g_RT[62])); + // reaction 652: c7h15-4 => c7h15-1 + k_f = 161100000 * exp((0.74) * logT - (11211.6673141292) * invT); + qf[652] *= k_f; + qr[652] *= k_f * exp(-(-g_RT[59] + g_RT[62])); + // reaction 653: c7h15-2 => c7h15-3 + k_f = 958700000 * exp((1.39) * logT - (19977.7016324474) * invT); + qf[653] *= k_f; + qr[653] *= k_f * exp(-(g_RT[60] - g_RT[61])); + // reaction 654: c7h15-3 => c7h15-2 + k_f = 958700000 * exp((1.39) * logT - (19977.7016324474) * invT); + qf[654] *= k_f; + qr[654] *= k_f * exp(-(-g_RT[60] + g_RT[61])); + // reaction 655: c7h15-1 => c7h15-2 + k_f = 547800000 * exp((1.62) * logT - (19504.6779665909) * invT); + qf[655] *= k_f; + qr[655] *= k_f * exp(-(g_RT[59] - g_RT[60])); + // reaction 656: c7h15-2 => c7h15-1 + k_f = 17430000 * exp((2.01) * logT - (20772.7839644188) * invT); + qf[656] *= k_f; + qr[656] *= k_f * exp(-(-g_RT[59] + g_RT[60])); + // reaction 657: c7h14-2 + oh => c2h5cho + pc4h9 + k_f = 100000 * exp(-(-2012.86666321888) * invT); + qf[657] *= k_f; + qr[657] *= k_f * exp(-(g_RT[4] - g_RT[31] - g_RT[33] + g_RT[63])); + // reaction 658: c7h14-3 + oh => c2h5cho + pc4h9 + k_f = 100000 * exp(-(-2012.86666321888) * invT); + qf[658] *= k_f; + qr[658] *= k_f * exp(-(g_RT[4] - g_RT[31] - g_RT[33] + g_RT[64])); + // reaction 659: c7h14-2 + o => c5h10-1 + ch3cho + k_f = 100000 * exp(-(-528.377499094956) * invT); + qf[659] *= k_f; + qr[659] *= k_f * exp(-(g_RT[2] - g_RT[24] - g_RT[36] + g_RT[63])); + // reaction 660: c7h14-3 + o => c5h10-1 + ch3cho + k_f = 100000 * exp(-(-528.377499094956) * invT); + qf[660] *= k_f; + qr[660] *= k_f * exp(-(g_RT[2] - g_RT[24] - g_RT[36] + g_RT[64])); + // reaction 661: c7h14-2 => c4h7 + nc3h7 + k_f = 1e+16 * exp(-(35728.3832721351) * invT); + qf[661] *= k_f; + qr[661] *= k_f * exp(-(-g_RT[28] - g_RT[29] + g_RT[63])) * (refCinv); + // reaction 662: c4h7 + nc3h7 => c7h14-2 + k_f = 10000000; + qf[662] *= k_f; + qr[662] *= k_f * exp(-(g_RT[28] + g_RT[29] - g_RT[63])) * (refC); + // reaction 663: c7h14-3 => c4h7 + nc3h7 + k_f = 1e+16 * exp(-(35728.3832721351) * invT); + qf[663] *= k_f; + qr[663] *= k_f * exp(-(-g_RT[28] - g_RT[29] + g_RT[64])) * (refCinv); + // reaction 664: c4h7 + nc3h7 => c7h14-3 + k_f = 10000000; + qf[664] *= k_f; + qr[664] *= k_f * exp(-(g_RT[28] + g_RT[29] - g_RT[64])) * (refC); + // reaction 665: c7h15o2-1 => c7h15-1 + o2 + k_f = 2.657e+20 * exp((-1.67) * logT - (17813.8699694871) * invT); + qf[665] *= k_f; + qr[665] *= k_f * exp(-(-g_RT[3] - g_RT[59] + g_RT[65])) * (refCinv); + // reaction 666: c7h15-1 + o2 => c7h15o2-1 + k_f = 4520000; + qf[666] *= k_f; + qr[666] *= k_f * exp(-(g_RT[3] + g_RT[59] - g_RT[65])) * (refC); + // reaction 667: c7h15o2-2 => c7h15-2 + o2 + k_f = 1.357e+23 * exp((-2.36) * logT - (18956.1718008638) * invT); + qf[667] *= k_f; + qr[667] *= k_f * exp(-(-g_RT[3] - g_RT[60] + g_RT[66])) * (refCinv); + // reaction 668: c7h15-2 + o2 => c7h15o2-2 + k_f = 7540000; + qf[668] *= k_f; + qr[668] *= k_f * exp(-(g_RT[3] + g_RT[60] - g_RT[66])) * (refC); + // reaction 669: c7h15o2-3 => c7h15-3 + o2 + k_f = 9.879e+21 * exp((-1.97) * logT - (19051.7829673667) * invT); + qf[669] *= k_f; + qr[669] *= k_f * exp(-(-g_RT[3] - g_RT[61] + g_RT[67])) * (refCinv); + // reaction 670: c7h15-3 + o2 => c7h15o2-3 + k_f = 7540000; + qf[670] *= k_f; + qr[670] *= k_f * exp(-(g_RT[3] + g_RT[61] - g_RT[67])) * (refC); + // reaction 671: c7h15o2-4 => c7h15-4 + o2 + k_f = 1.357e+23 * exp((-2.36) * logT - (18956.1718008638) * invT); + qf[671] *= k_f; + qr[671] *= k_f * exp(-(-g_RT[3] - g_RT[62] + g_RT[68])) * (refCinv); + // reaction 672: c7h15-4 + o2 => c7h15o2-4 + k_f = 7540000; + qf[672] *= k_f; + qr[672] *= k_f * exp(-(g_RT[3] + g_RT[62] - g_RT[68])) * (refC); + // reaction 673: c7h15o2-1 => c7h14ooh1-3 + k_f = 25000000000 * exp(-(10492.0674820284) * invT); + qf[673] *= k_f; + qr[673] *= k_f * exp(-(g_RT[65] - g_RT[69])); + // reaction 674: c7h14ooh1-3 => c7h15o2-1 + k_f = 2653000000 * exp((-0.11) * logT - (4146.50532623089) * invT); + qf[674] *= k_f; + qr[674] *= k_f * exp(-(-g_RT[65] + g_RT[69])); + // reaction 675: c7h15o2-2 => c7h14ooh2-3 + k_f = 200000000000 * exp(-(13511.3674768567) * invT); + qf[675] *= k_f; + qr[675] *= k_f * exp(-(g_RT[66] - g_RT[70])); + // reaction 676: c7h14ooh2-3 => c7h15o2-2 + k_f = 22620000000 * exp((-0.11) * logT - (7180.90182103335) * invT); + qf[676] *= k_f; + qr[676] *= k_f * exp(-(-g_RT[66] + g_RT[70])); + // reaction 677: c7h15o2-2 => c7h14ooh2-4 + k_f = 25000000000 * exp(-(10492.0674820284) * invT); + qf[677] *= k_f; + qr[677] *= k_f * exp(-(g_RT[66] - g_RT[71])); + // reaction 678: c7h14ooh2-4 => c7h15o2-2 + k_f = 2827000000 * exp((-0.11) * logT - (4161.60182620503) * invT); + qf[678] *= k_f; + qr[678] *= k_f * exp(-(-g_RT[66] + g_RT[71])); + // reaction 679: c7h15o2-3 => c7h14ooh3-2 + k_f = 200000000000 * exp(-(13511.3674768567) * invT); + qf[679] *= k_f; + qr[679] *= k_f * exp(-(g_RT[67] - g_RT[72])); + // reaction 680: c7h14ooh3-2 => c7h15o2-3 + k_f = 310700000000 * exp((-0.51) * logT - (7085.29065453045) * invT); + qf[680] *= k_f; + qr[680] *= k_f * exp(-(-g_RT[67] + g_RT[72])); + // reaction 681: c7h15o2-3 => c7h14ooh3-4 + k_f = 200000000000 * exp(-(13511.3674768567) * invT); + qf[681] *= k_f; + qr[681] *= k_f * exp(-(g_RT[67] - g_RT[73])); + // reaction 682: c7h14ooh3-4 => c7h15o2-3 + k_f = 310700000000 * exp((-0.51) * logT - (7085.29065453045) * invT); + qf[682] *= k_f; + qr[682] *= k_f * exp(-(-g_RT[67] + g_RT[73])); + // reaction 683: c7h15o2-3 => c7h14ooh3-5 + k_f = 25000000000 * exp(-(10492.0674820284) * invT); + qf[683] *= k_f; + qr[683] *= k_f * exp(-(g_RT[67] - g_RT[74])); + // reaction 684: c7h14ooh3-5 => c7h15o2-3 + k_f = 38840000000 * exp((-0.51) * logT - (4065.99065970213) * invT); + qf[684] *= k_f; + qr[684] *= k_f * exp(-(-g_RT[67] + g_RT[74])); + // reaction 685: c7h15o2-4 => c7h14ooh4-2 + k_f = 50000000000 * exp(-(10492.0674820284) * invT); + qf[685] *= k_f; + qr[685] *= k_f * exp(-(g_RT[68] - g_RT[75])); + // reaction 686: c7h14ooh4-2 => c7h15o2-4 + k_f = 5655000000 * exp((-0.11) * logT - (4161.60182620503) * invT); + qf[686] *= k_f; + qr[686] *= k_f * exp(-(-g_RT[68] + g_RT[75])); + // reaction 687: c7h15o2-4 => c7h14ooh4-3 + k_f = 400000000000 * exp(-(13511.3674768567) * invT); + qf[687] *= k_f; + qr[687] *= k_f * exp(-(g_RT[68] - g_RT[76])); + // reaction 688: c7h14ooh4-3 => c7h15o2-4 + k_f = 45240000000 * exp((-0.11) * logT - (7180.90182103335) * invT); + qf[688] *= k_f; + qr[688] *= k_f * exp(-(-g_RT[68] + g_RT[76])); + // reaction 689: c7h14ooh2-3 => c7h14-2 + ho2 + k_f = 1.61e+20 * exp((-2.52) * logT - (10743.6758149308) * invT); + qf[689] *= k_f; + qr[689] *= k_f * exp(-(-g_RT[11] - g_RT[63] + g_RT[70])) * (refCinv); + // reaction 690: c7h14-2 + ho2 => c7h14ooh2-3 + k_f = 100000 * exp(-(5802.08815672842) * invT); + qf[690] *= k_f; + qr[690] *= k_f * exp(-(g_RT[11] + g_RT[63] - g_RT[70])) * (refC); + // reaction 691: c7h14ooh3-2 => c7h14-2 + ho2 + k_f = 1.61e+20 * exp((-2.52) * logT - (10743.6758149308) * invT); + qf[691] *= k_f; + qr[691] *= k_f * exp(-(-g_RT[11] - g_RT[63] + g_RT[72])) * (refCinv); + // reaction 692: c7h14-2 + ho2 => c7h14ooh3-2 + k_f = 100000 * exp(-(5802.08815672842) * invT); + qf[692] *= k_f; + qr[692] *= k_f * exp(-(g_RT[11] + g_RT[63] - g_RT[72])) * (refC); + // reaction 693: c7h14ooh3-4 => c7h14-3 + ho2 + k_f = 1.199e+20 * exp((-2.46) * logT - (10285.7486490485) * invT); + qf[693] *= k_f; + qr[693] *= k_f * exp(-(-g_RT[11] - g_RT[64] + g_RT[73])) * (refCinv); + // reaction 694: c7h14-3 + ho2 => c7h14ooh3-4 + k_f = 100000 * exp(-(5298.8714909237) * invT); + qf[694] *= k_f; + qr[694] *= k_f * exp(-(g_RT[11] + g_RT[64] - g_RT[73])) * (refC); + // reaction 695: c7h14ooh4-3 => c7h14-3 + ho2 + k_f = 2.389e+20 * exp((-2.46) * logT - (10285.7486490485) * invT); + qf[695] *= k_f; + qr[695] *= k_f * exp(-(-g_RT[11] - g_RT[64] + g_RT[76])) * (refCinv); + // reaction 696: c7h14-3 + ho2 => c7h14ooh4-3 + k_f = 100000 * exp(-(5298.8714909237) * invT); + qf[696] *= k_f; + qr[696] *= k_f * exp(-(g_RT[11] + g_RT[64] - g_RT[76])) * (refC); + // reaction 697: c7h14ooh1-3 => c7h14o1-3 + oh + k_f = 75000000000 * exp(-(7674.05415352198) * invT); + qf[697] *= k_f; + qr[697] *= k_f * exp(-(-g_RT[4] + g_RT[69] - g_RT[81])) * (refCinv); + // reaction 698: c7h14ooh2-4 => c7h14o2-4 + oh + k_f = 75000000000 * exp(-(7674.05415352198) * invT); + qf[698] *= k_f; + qr[698] *= k_f * exp(-(-g_RT[4] + g_RT[71] - g_RT[82])) * (refCinv); + // reaction 699: c7h14ooh4-2 => c7h14o2-4 + oh + k_f = 75000000000 * exp(-(7674.05415352198) * invT); + qf[699] *= k_f; + qr[699] *= k_f * exp(-(-g_RT[4] + g_RT[75] - g_RT[82])) * (refCinv); + // reaction 700: c7h14ooh2-4 => c5h10-1 + ch3cho + oh + k_f = 5.364e+17 * exp((-1.4) * logT - (13461.0458102763) * invT); + qf[700] *= k_f; + qr[700] *= k_f * exp(-(-g_RT[4] - g_RT[24] - g_RT[36] + g_RT[71])) * + ((refCinv * refCinv)); + // reaction 701: c7h14ooh3-5 => c2h5cho + c4h8-1 + oh + k_f = 2.47e+18 * exp((-1.55) * logT - (13596.9143100435) * invT); + qf[701] *= k_f; + qr[701] *= k_f * exp(-(-g_RT[4] - g_RT[30] - g_RT[33] + g_RT[74])) * + ((refCinv * refCinv)); + // reaction 702: c7h14ooh4-2 => c3h6 + nc3h7cho + oh + k_f = 1.3e+18 * exp((-1.49) * logT - (13486.2066435665) * invT); + qf[702] *= k_f; + qr[702] *= k_f * exp(-(-g_RT[4] - g_RT[26] - g_RT[52] + g_RT[75])) * + ((refCinv * refCinv)); + // reaction 703: c7h14ooh1-3o2 => c7h14ooh1-3 + o2 + k_f = 1.367e+23 * exp((-2.37) * logT - (18941.0753008896) * invT); + qf[703] *= k_f; + qr[703] *= k_f * exp(-(-g_RT[3] - g_RT[69] + g_RT[77])) * (refCinv); + // reaction 704: c7h14ooh1-3 + o2 => c7h14ooh1-3o2 + k_f = 7540000; + qf[704] *= k_f; + qr[704] *= k_f * exp(-(g_RT[3] + g_RT[69] - g_RT[77])) * (refC); + // reaction 705: c7h14ooh2-4o2 => c7h14ooh2-4 + o2 + k_f = 1.389e+23 * exp((-2.38) * logT - (18920.9466342575) * invT); + qf[705] *= k_f; + qr[705] *= k_f * exp(-(-g_RT[3] - g_RT[71] + g_RT[78])) * (refCinv); + // reaction 706: c7h14ooh2-4 + o2 => c7h14ooh2-4o2 + k_f = 7540000; + qf[706] *= k_f; + qr[706] *= k_f * exp(-(g_RT[3] + g_RT[71] - g_RT[78])) * (refC); + // reaction 707: c7h14ooh3-5o2 => c7h14ooh3-5 + o2 + k_f = 1.389e+23 * exp((-2.38) * logT - (18920.9466342575) * invT); + qf[707] *= k_f; + qr[707] *= k_f * exp(-(-g_RT[3] - g_RT[74] + g_RT[79])) * (refCinv); + // reaction 708: c7h14ooh3-5 + o2 => c7h14ooh3-5o2 + k_f = 7540000; + qf[708] *= k_f; + qr[708] *= k_f * exp(-(g_RT[3] + g_RT[74] - g_RT[79])) * (refC); + // reaction 709: c7h14ooh4-2o2 => c7h14ooh4-2 + o2 + k_f = 6.969e+22 * exp((-2.38) * logT - (18920.9466342575) * invT); + qf[709] *= k_f; + qr[709] *= k_f * exp(-(-g_RT[3] - g_RT[75] + g_RT[80])) * (refCinv); + // reaction 710: c7h14ooh4-2 + o2 => c7h14ooh4-2o2 + k_f = 7540000; + qf[710] *= k_f; + qr[710] *= k_f * exp(-(g_RT[3] + g_RT[75] - g_RT[80])) * (refC); + // reaction 711: c7h14ooh1-3o2 => nc7ket13 + oh + k_f = 25000000000 * exp(-(10768.836648221) * invT); + qf[711] *= k_f; + qr[711] *= k_f * exp(-(-g_RT[4] + g_RT[77] - g_RT[83])) * (refCinv); + // reaction 712: nc7ket13 + oh => c7h14ooh1-3o2 + k_f = 0.003303 * exp((1.41) * logT - (22664.8786278446) * invT); + qf[712] *= k_f; + qr[712] *= k_f * exp(-(g_RT[4] - g_RT[77] + g_RT[83])) * (refC); + // reaction 713: c7h14ooh2-4o2 => nc7ket24 + oh + k_f = 12500000000 * exp(-(8982.41748461425) * invT); + qf[713] *= k_f; + qr[713] *= k_f * exp(-(-g_RT[4] + g_RT[78] - g_RT[84])) * (refCinv); + // reaction 714: nc7ket24 + oh => c7h14ooh2-4o2 + k_f = 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); + qf[714] *= k_f; + qr[714] *= k_f * exp(-(g_RT[4] - g_RT[78] + g_RT[84])) * (refC); + // reaction 715: c7h14ooh3-5o2 => nc7ket35 + oh + k_f = 12500000000 * exp(-(8982.41748461425) * invT); + qf[715] *= k_f; + qr[715] *= k_f * exp(-(-g_RT[4] + g_RT[79] - g_RT[85])) * (refCinv); + // reaction 716: nc7ket35 + oh => c7h14ooh3-5o2 + k_f = 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); + qf[716] *= k_f; + qr[716] *= k_f * exp(-(g_RT[4] - g_RT[79] + g_RT[85])) * (refC); + // reaction 717: c7h14ooh4-2o2 => nc7ket42 + oh + k_f = 12500000000 * exp(-(8982.41748461425) * invT); + qf[717] *= k_f; + qr[717] *= k_f * exp(-(-g_RT[4] + g_RT[80] - g_RT[86])) * (refCinv); + // reaction 718: nc7ket42 + oh => c7h14ooh4-2o2 + k_f = 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); + qf[718] *= k_f; + qr[718] *= k_f * exp(-(g_RT[4] - g_RT[80] + g_RT[86])) * (refC); + // reaction 719: nc7ket13 => ch2cho + nc4h9cho + oh + k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + qf[719] *= k_f; + qr[719] *= k_f * exp(-(-g_RT[4] - g_RT[23] - g_RT[56] + g_RT[83])) * + ((refCinv * refCinv)); + // reaction 720: nc7ket24 => ch3coch2 + nc3h7cho + oh + k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + qf[720] *= k_f; + qr[720] *= k_f * exp(-(-g_RT[4] - g_RT[32] - g_RT[52] + g_RT[84])) * + ((refCinv * refCinv)); + // reaction 721: nc7ket35 => c2h5cho + c2h5coch2 + oh + k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + qf[721] *= k_f; + qr[721] *= k_f * exp(-(-g_RT[4] - g_RT[33] - g_RT[54] + g_RT[85])) * + ((refCinv * refCinv)); + // reaction 722: nc7ket42 => ch3cho + nc3h7coch2 + oh + k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + qf[722] *= k_f; + qr[722] *= k_f * exp(-(-g_RT[4] - g_RT[24] - g_RT[55] + g_RT[86])) * + ((refCinv * refCinv)); + // reaction 723: c7h14o2-4 + oh => c5h10-1 + ch3co + h2o + k_f = 2500000; + qf[723] *= k_f; + qr[723] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[22] - g_RT[36] + g_RT[82])) * + (refCinv); + // reaction 724: c7h14o1-3 + oh => c2h4 + h2o + nc4h9co + k_f = 2500000; + qf[724] *= k_f; + qr[724] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[16] - g_RT[57] + g_RT[81])) * + (refCinv); + // reaction 725: c7h14o2-4 + oh => c3h6 + h2o + nc3h7co + k_f = 2500000; + qf[725] *= k_f; + qr[725] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[26] - g_RT[53] + g_RT[82])) * + (refCinv); + // reaction 726: c7h14o2-4 + ho2 => c5h10-1 + ch3co + h2o2 + k_f = 5000000 * exp(-(8906.93498474354) * invT); + qf[726] *= k_f; + qr[726] *= k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[22] - g_RT[36] + g_RT[82])) * + (refCinv); + // reaction 727: c7h14o1-3 + ho2 => c2h4 + h2o2 + nc4h9co + k_f = 5000000 * exp(-(8906.93498474354) * invT); + qf[727] *= k_f; + qr[727] *= k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[16] - g_RT[57] + g_RT[81])) * + (refCinv); + // reaction 728: c7h14o2-4 + ho2 => c3h6 + h2o2 + nc3h7co + k_f = 5000000 * exp(-(8906.93498474354) * invT); + qf[728] *= k_f; + qr[728] *= k_f * + exp(-(g_RT[11] - g_RT[12] - g_RT[26] - g_RT[53] + g_RT[82])) * + (refCinv); +} - { - // reaction 15: h2 + o => h + oh - const amrex::Real k_f = - 0.0508 * exp((2.67) * logT - (3166.2392612433) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[2]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[2] -= qdot; - wdot[4] += qdot; - } +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) +{ + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); - { - // reaction 16: h + oh => h2 + o - const amrex::Real k_f = - 0.02231 * exp((2.67) * logT - (2112.00034638241) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[4]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[2] += qdot; - wdot[4] -= qdot; - } + // reference concentration: P_atm / (RT) in inverse mol/m^3 + const amrex::Real refC = 101325 / 8.31446 * invT; + const amrex::Real refCinv = 1 / refC; - { - // reaction 17: h2o + o => 2 oh - const amrex::Real k_f = - 2.97 * exp((2.02) * logT - (6743.10332178324) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[5]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += 2.000000 * qdot; - wdot[5] -= qdot; + for (int i = 0; i < 88; ++i) { + wdot[i] = 0.0; } - { - // reaction 18: 2 oh => h2o + o - const amrex::Real k_f = - 0.3013 * exp((2.02) * logT - (-1937.38416334817) * invT); - const amrex::Real qf = k_f * ((sc[4] * sc[4])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= 2.000000 * qdot; - wdot[5] += qdot; + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 88; ++i) { + mixture += sc[i]; } - { - // reaction 19: h2 + oh => h + h2o - const amrex::Real k_f = - 216 * exp((1.51) * logT - (1726.03316371019) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[4]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - } + // compute the Gibbs free energy + amrex::Real g_RT[88]; + gibbs(g_RT, T); { - // reaction 20: h + h2o => h2 + oh - const amrex::Real k_f = - 935.2 * exp((1.51) * logT - (9349.76565065169) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[5]); - const amrex::Real qr = 0.0; + // reaction 0: ch3 + h (+M) <=> ch4 (+M) + const amrex::Real k_f = 2138000000 * exp((-0.4) * logT); + amrex::Real Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; + const amrex::Real redP = + Corr / k_f * 3.31e+18 * exp(-4 * logT - 1060.78073151635 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10(1 * exp(-T * 1e+15) + exp(-40 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[9]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[10])) * (refC) * (sc[10]); const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[4] += qdot; - wdot[5] -= qdot; - } - - { - // reaction 23: h2o2 + oh => h2o + ho2 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[4] * sc[12]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - } - - { - // reaction 24: h2o + ho2 => h2o2 + oh - const amrex::Real k_f = - 168500 * exp((0.33) * logT - (15831.1963062165) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[11]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[11] -= qdot; - wdot[12] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; } { - // reaction 25: c2h4 + o => ch3 + hco + // reaction 27: c2h4 + h (+M) <=> c2h5 (+M) const amrex::Real k_f = - 10.2 * exp((1.88) * logT - (90.0757831790448) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[16]); - const amrex::Real qr = 0.0; + 1081000 * exp((0.45) * logT - (916.860765096199) * invT); + amrex::Real Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; + const amrex::Real redP = + Corr / k_f * 1.112e+22 * exp(-5 * logT - 2238.30772949939 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 0.0105263157894737) + exp(-200 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[16]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[16] - g_RT[17])) * (refC) * (sc[17]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; + wdot[0] -= qdot; wdot[16] -= qdot; + wdot[17] += qdot; } { - // reaction 26: ch3 + hco => c2h4 + o - const amrex::Real k_f = - 285.1 * exp((1.05) * logT - (15987.1934726159) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[9]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[7] -= qdot; - wdot[9] -= qdot; - wdot[16] += qdot; - } - - { - // reaction 28: c2h6 + h => c2h5 + h2 + // reaction 40: 2 ch3 (+M) <=> c2h6 (+M) const amrex::Real k_f = - 0.000554 * exp((3.5) * logT - (2600.12051221299) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[15]); - const amrex::Real qr = 0.0; + 92140000000 * exp((-1.17) * logT - (319.945156118641) * invT); + amrex::Real Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; + const amrex::Real redP = + Corr / k_f * 1.135e+24 * exp(-5.246 * logT - 857.984415197047 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.595 * exp(-T * 0.000892857142857143) + + 0.405 * exp(-T * 0.014367816091954) + exp(-1e+15 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[9] * sc[9])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[9] - g_RT[15])) * (refC) * (sc[15]); const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[15] -= qdot; - wdot[17] += qdot; + wdot[9] -= 2.000000 * qdot; + wdot[15] += qdot; } { - // reaction 29: c2h5 + h2 => c2h6 + h - const amrex::Real k_f = - 1.355e-07 * exp((4.06) * logT - (4456.9900090324) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[17]); - const amrex::Real qr = 0.0; + // reaction 43: h + o2 (+M) <=> ho2 (+M) + const amrex::Real k_f = 1475000 * exp((0.6) * logT); + amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real redP = + Corr / k_f * 35000 * exp(-0.41 * logT - -561.589799038067 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.5 * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + exp(-1e+100 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[3]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[3] - g_RT[11])) * (refC) * (sc[11]); const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[15] += qdot; - wdot[17] -= qdot; + wdot[0] -= qdot; + wdot[3] -= qdot; + wdot[11] += qdot; } { - // reaction 30: c2h5 + o2 => c2h4 + ho2 - const amrex::Real k_f = - 1.22e+24 * exp((-5.76) * logT - (5082.48832462767) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[17]); - const amrex::Real qr = 0.0; + // reaction 89: 2 oh (+M) <=> h2o2 (+M) + const amrex::Real k_f = 123600000 * exp((-0.37) * logT); + amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real redP = + Corr / k_f * 3.041e+18 * exp(-4.63 * logT - 1031.09094823387 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.53 * exp(-T * 0.01) + 0.47 * exp(-T * 0.0005) + exp(-1e+15 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[4] * sc[4])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[4] - g_RT[12])) * (refC) * (sc[12]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; + wdot[4] -= 2.000000 * qdot; + wdot[12] += qdot; } { - // reaction 31: c2h4 + ho2 => c2h5 + o2 + // reaction 102: c2h3 + h (+M) <=> c2h4 (+M) const amrex::Real k_f = - 1.259e+24 * exp((-5.63) * logT - (11221.7316474452) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[16]); - const amrex::Real qr = 0.0; + 6100000 * exp((0.27) * logT - (140.900666425322) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 9.8e+17 * exp(-3.86 * logT - 1670.67933047167 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.218 * exp(-T * 0.00480769230769231) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[19]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[16] + g_RT[19])) * (refC) * (sc[16]); const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[16] -= qdot; - wdot[17] += qdot; + wdot[0] -= qdot; + wdot[16] += qdot; + wdot[19] -= qdot; } { - // reaction 32: c2h6 + oh => c2h5 + h2o - const amrex::Real k_f = 58 * exp((1.73) * logT - (583.731332333475) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[15]); - const amrex::Real qr = 0.0; + // reaction 105: c2h2 + h (+M) <=> c2h3 (+M) + const amrex::Real k_f = + 311000 * exp((0.58) * logT - (1302.82794776842) * invT); + amrex::Real Corr = mixture + sc[1] + (4) * sc[5] + sc[6] + (2) * sc[8]; + const amrex::Real redP = + Corr / k_f * 2.254e+28 * exp(-7.269 * logT - 3309.65601099764 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = + log10(+1 * exp(-T * 0.00148148148148148) + exp(-1e+15 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[18]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[18] - g_RT[19])) * (refC) * (sc[19]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[15] -= qdot; - wdot[17] += qdot; + wdot[0] -= qdot; + wdot[18] -= qdot; + wdot[19] += qdot; } { - // reaction 33: c2h5 + h2o => c2h6 + oh - const amrex::Real k_f = - 0.06142 * exp((2.29) * logT - (10064.3333160944) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[17]); - const amrex::Real qr = 0.0; + // reaction 44: co + o (+M) <=> co2 (+M) + const amrex::Real k_f = 18000 * exp(-(1199.66853127845) * invT); + amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real redP = + Corr / k_f * 1350000000000 * exp(-2.788 * logT - 2108.98104638758 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[2] * sc[6]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[6] - g_RT[8])) * (refC) * (sc[8]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[15] += qdot; - wdot[17] -= qdot; + wdot[2] -= qdot; + wdot[6] -= qdot; + wdot[8] += qdot; } { - // reaction 34: c2h6 + o => c2h5 + oh - const amrex::Real k_f = 13 * exp((2.13) * logT - (2611.6944955265) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[15]); - const amrex::Real qr = 0.0; + // reaction 69: ch3o (+M) <=> ch2o + h (+M) + const amrex::Real k_f = 54500000000000 * exp(-(6793.42498836372) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 2.344e+19 * exp(-2.7 * logT - 15398.4299736244 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[14]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] - g_RT[13] + g_RT[14])) * + (refCinv) * (sc[0] * sc[13]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[15] -= qdot; - wdot[17] += qdot; + wdot[0] += qdot; + wdot[13] += qdot; + wdot[14] -= qdot; } { - // reaction 35: c2h5 + oh => c2h6 + o - const amrex::Real k_f = - 0.001397 * exp((2.69) * logT - (3414.32507748502) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[17]); - const amrex::Real qr = 0.0; + // reaction 70: c2h4 (+M) <=> c2h2 + h2 (+M) + const amrex::Real k_f = 18000000000000 * exp(-(38244.4666011587) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 1500000000 * exp(-27899.8416022111 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[16]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] + g_RT[16] - g_RT[18])) * + (refCinv) * (sc[1] * sc[18]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[15] += qdot; - wdot[17] -= qdot; + wdot[1] += qdot; + wdot[16] -= qdot; + wdot[18] += qdot; } { - // reaction 36: ch3 + ho2 => ch3o + oh - const amrex::Real k_f = 11000000; - const amrex::Real qf = k_f * (sc[9] * sc[11]); - const amrex::Real qr = 0.0; + // reaction 151: ch3co (+M) <=> ch3 + co (+M) + const amrex::Real k_f = 3000000000000 * exp(-(8413.78265225491) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 1200000000 * exp(-6299.26622254348 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[22]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[6] - g_RT[9] + g_RT[22])) * + (refCinv) * (sc[6] * sc[9]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[9] -= qdot; - wdot[11] -= qdot; - wdot[14] += qdot; + wdot[6] += qdot; + wdot[9] += qdot; + wdot[22] -= qdot; } { - // reaction 37: ch3o + oh => ch3 + ho2 + // reaction 21: hco + M => co + h + M const amrex::Real k_f = - 478000000 * exp((-0.35) * logT - (12353.9691455059) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[14]); - const amrex::Real qr = 0.0; + 186000000000 * exp((-1) * logT - (8554.68331868023) * invT); + const amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real qf = Corr * k_f * (sc[7]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] - g_RT[6] + g_RT[7])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[9] += qdot; - wdot[11] += qdot; - wdot[14] -= qdot; + wdot[0] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; } { - // reaction 38: co + ho2 => co2 + oh - const amrex::Real k_f = 30100000 * exp(-(11573.9833135086) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[11]); - const amrex::Real qr = 0.0; + // reaction 22: co + h + M => hco + M + const amrex::Real k_f = 64.67 * exp(-(-222.421766285686) * invT); + const amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[6]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[6] - g_RT[7])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; + wdot[0] -= qdot; wdot[6] -= qdot; - wdot[8] += qdot; - wdot[11] -= qdot; + wdot[7] += qdot; } { - // reaction 39: co2 + oh => co + ho2 + // reaction 41: h2o + M => h + oh + M const amrex::Real k_f = - 6435000000 * exp((-0.33) * logT - (42577.1620937373) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[8]); - const amrex::Real qr = 0.0; + 1.837e+21 * exp((-3) * logT - (61694.3632276586) * invT); + const amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real qf = Corr * k_f * (sc[5]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] - g_RT[4] + g_RT[5])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[8] -= qdot; - wdot[11] += qdot; + wdot[0] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; } { - // reaction 45: co + o2 => co2 + o - const amrex::Real k_f = 16200000 * exp(-(24003.4349588851) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[6]); - const amrex::Real qr = 0.0; + // reaction 42: h + oh + M => h2o + M + const amrex::Real k_f = 22500000000 * exp((-2) * logT); + const amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[4]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[4] - g_RT[5])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[6] -= qdot; - wdot[8] += qdot; + wdot[0] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; } - { - // reaction 46: co2 + o => co + o2 - const amrex::Real k_f = 143300000 * exp(-(27133.4426201905) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[8]); - const amrex::Real qr = 0.0; + { + // reaction 51: ch2o + M => h + hco + M + const amrex::Real k_f = + 6.283e+23 * exp((-3.57) * logT - (46899.7932529999) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[13]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] - g_RT[7] + g_RT[13])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[6] += qdot; - wdot[8] -= qdot; + wdot[0] += qdot; + wdot[7] += qdot; + wdot[13] -= qdot; } { - // reaction 47: h + hco => co + h2 - const amrex::Real k_f = 73400000; - const amrex::Real qf = k_f * (sc[0] * sc[7]); - const amrex::Real qr = 0.0; + // reaction 52: h + hco + M => ch2o + M + const amrex::Real k_f = + 2660000000000 * exp((-2.57) * logT - (214.873516298615) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[7]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[7] - g_RT[13])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[6] += qdot; wdot[7] -= qdot; + wdot[13] += qdot; } { - // reaction 48: co + h2 => h + hco - const amrex::Real k_f = 481300000 * exp(-(45289.4999224248) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[6]); - const amrex::Real qr = 0.0; + // reaction 96: oh + M => h + o + M + const amrex::Real k_f = + 3.909e+16 * exp((-2) * logT - (52988.714909237) * invT); + const amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real qf = Corr * k_f * (sc[4]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] - g_RT[2] + g_RT[4])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[1] -= qdot; - wdot[6] -= qdot; - wdot[7] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; } { - // reaction 49: hco + o => co + oh - const amrex::Real k_f = 30200000; - const amrex::Real qf = k_f * (sc[2] * sc[7]); - const amrex::Real qr = 0.0; + // reaction 97: h + o + M => oh + M + const amrex::Real k_f = 4720000 * exp((-1) * logT); + const amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[2]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[4])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; wdot[2] -= qdot; wdot[4] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; } { - // reaction 50: co + oh => hco + o - const amrex::Real k_f = 86970000 * exp(-(44232.7449242349) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[6]); - const amrex::Real qr = 0.0; + // reaction 98: o2 + M => 2 o + M + const amrex::Real k_f = + 647300000000000 * exp((-1.5) * logT - (61140.8248952734) * invT); + const amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real qf = Corr * k_f * (sc[3]); + const amrex::Real qr = + Corr * k_f * exp(-(-2.000000 * g_RT[2] + g_RT[3])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[6] -= qdot; - wdot[7] += qdot; + wdot[2] += 2.000000 * qdot; + wdot[3] -= qdot; } { - // reaction 53: ch2o + oh => h2o + hco + // reaction 99: 2 o + M => o2 + M + const amrex::Real k_f = 6170 * exp((-0.5) * logT); + const amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC) * (0.0); + const amrex::Real qdot = qf - qr; + wdot[2] -= 2.000000 * qdot; + wdot[3] += qdot; + } + + { + // reaction 100: h2 + M => 2 h + M const amrex::Real k_f = - 3430 * exp((1.18) * logT - (-224.93784961471) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[13]); - const amrex::Real qr = 0.0; + 45700000000000 * exp((-1.4) * logT - (52535.8199100127) * invT); + const amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real qf = Corr * k_f * (sc[1]); + const amrex::Real qr = + Corr * k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[7] += qdot; - wdot[13] -= qdot; + wdot[0] += 2.000000 * qdot; + wdot[1] -= qdot; } { - // reaction 54: h2o + hco => ch2o + oh + // reaction 101: 2 h + M => h2 + M const amrex::Real k_f = - 1186 * exp((1.18) * logT - (14784.5056413427) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[7]); - const amrex::Real qr = 0.0; + 2423 * exp((-0.4) * logT - (-1529.77866404635) * invT); + const amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[6] + (2.8) * sc[8]; + const amrex::Real qf = Corr * k_f * ((sc[0] * sc[0])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[1])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[7] -= qdot; - wdot[13] += qdot; + wdot[0] -= 2.000000 * qdot; + wdot[1] += qdot; } { - // reaction 55: ch2o + h => h2 + hco + // reaction 196: ch2o + M => co + h2 + M const amrex::Real k_f = - 933.4 * exp((1.5) * logT - (1497.57279743485) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[13]); - const amrex::Real qr = 0.0; + 1.826e+26 * exp((-4.42) * logT - (43840.2359249072) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[13]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[1] - g_RT[6] + g_RT[13])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; wdot[1] += qdot; - wdot[7] += qdot; + wdot[6] += qdot; wdot[13] -= qdot; } { - // reaction 56: h2 + hco => ch2o + h + // reaction 197: co + h2 + M => ch2o + M const amrex::Real k_f = - 74.53 * exp((1.5) * logT - (8881.7741514533) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[7]); - const amrex::Real qr = 0.0; + 5.07e+15 * exp((-3.42) * logT - (42446.3257606281) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[6]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[6] - g_RT[13])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[0] += qdot; wdot[1] -= qdot; - wdot[7] -= qdot; + wdot[6] -= qdot; wdot[13] += qdot; } { - // reaction 57: ch2o + o => hco + oh + // reaction 311: c2h5o + M => ch2o + ch3 + M const amrex::Real k_f = - 416000 * exp((0.57) * logT - (1389.88443095264) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[13]); - const amrex::Real qr = 0.0; + 1.35e+32 * exp((-6.96) * logT - (11976.5566461523) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[37]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[9] - g_RT[13] + g_RT[37])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[7] += qdot; + wdot[9] += qdot; + wdot[13] += qdot; + wdot[37] -= qdot; + } + + { + // reaction 312: ch2o + ch3 + M => c2h5o + M + const amrex::Real k_f = + 6.442e+24 * exp((-6.99) * logT - (8479.20081880953) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[9] * sc[13]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[9] + g_RT[13] - g_RT[37])) * (refC) * (0.0); + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; wdot[13] -= qdot; + wdot[37] += qdot; } { - // reaction 58: hco + oh => ch2o + o + // reaction 319: ch3o2 + M => ch3 + o2 + M const amrex::Real k_f = - 14590 * exp((0.57) * logT - (7719.3436534444) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[7]); - const amrex::Real qr = 0.0; + 4.343e+21 * exp((-3.42) * logT - (15333.0118070698) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[38]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[3] - g_RT[9] + g_RT[38])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[7] -= qdot; - wdot[13] += qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[38] -= qdot; } { - // reaction 59: ch3 + oh => ch2o + h2 - const amrex::Real k_f = 22500000 * exp(-(2163.83166296029) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[9]); - const amrex::Real qr = 0.0; + // reaction 320: ch3 + o2 + M => ch3o2 + M + const amrex::Real k_f = 54400000000000 * exp((-3.3) * logT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[3] * sc[9]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[3] + g_RT[9] - g_RT[38])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; + wdot[3] -= qdot; wdot[9] -= qdot; - wdot[13] += qdot; + wdot[38] += qdot; } { - // reaction 60: ch2o + h2 => ch3 + oh - const amrex::Real k_f = 675600000 * exp(-(38254.5309344748) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[13]); - const amrex::Real qr = 0.0; + // reaction 343: c2h5o + M => ch3cho + h + M + const amrex::Real k_f = + 1.16e+29 * exp((-5.89) * logT - (12716.2851448853) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[37]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] - g_RT[24] + g_RT[37])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; - wdot[9] += qdot; - wdot[13] -= qdot; + wdot[0] += qdot; + wdot[24] += qdot; + wdot[37] -= qdot; } { - // reaction 61: ch3 + o => ch2o + h - const amrex::Real k_f = 80000000; - const amrex::Real qf = k_f * (sc[2] * sc[9]); - const amrex::Real qr = 0.0; + // reaction 344: ch3cho + h + M => c2h5o + M + const amrex::Real k_f = + 3.063e+18 * exp((-4.78) * logT - (3069.62166140879) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[24]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[24] - g_RT[37])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[9] -= qdot; - wdot[13] += qdot; + wdot[0] -= qdot; + wdot[24] -= qdot; + wdot[37] += qdot; } { - // reaction 62: ch2o + h => ch3 + o - const amrex::Real k_f = 1055000000 * exp(-(35038.9764399826) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[13]); - const amrex::Real qr = 0.0; + // reaction 440: c3h4-a + M => c3h3 + h + M + const amrex::Real k_f = 114300000000 * exp(-(35225.1666063304) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[25]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] + g_RT[25] - g_RT[48])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[9] += qdot; - wdot[13] -= qdot; + wdot[0] += qdot; + wdot[25] -= qdot; + wdot[48] += qdot; } { - // reaction 63: ch3 + o2 => ch3o + o + // reaction 441: c3h3 + h + M => c3h4-a + M const amrex::Real k_f = - 1995000000000 * exp((-1.57) * logT - (14698.9588081559) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[9]); - const amrex::Real qr = 0.0; + 1798 * exp((-0.38) * logT - (5339.12882418808) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[48]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[25] + g_RT[48])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[9] -= qdot; - wdot[14] += qdot; + wdot[0] -= qdot; + wdot[25] += qdot; + wdot[48] -= qdot; } { - // reaction 64: ch3o + o => ch3 + o2 + // reaction 1: ch4 + h => ch3 + h2 const amrex::Real k_f = - 3585000000000 * exp((-1.59) * logT - (-820.746381927498) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[14]); + 0.01727 * exp((3) * logT - (4138.45385957801) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; wdot[9] += qdot; - wdot[14] -= qdot; + wdot[10] -= qdot; } { - // reaction 65: ch2o + ch3 => ch4 + hco + // reaction 2: ch3 + h2 => ch4 + h const amrex::Real k_f = - 3.636e-12 * exp((5.42) * logT - (502.21023247311) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[13]); + 0.000661 * exp((3) * logT - (3896.90985999175) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[7] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; wdot[9] -= qdot; wdot[10] += qdot; - wdot[13] -= qdot; } { - // reaction 66: ch4 + hco => ch2o + ch3 + // reaction 3: ch4 + oh => ch3 + h2o const amrex::Real k_f = - 7.584e-12 * exp((5.42) * logT - (8126.94915274622) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[10]); + 0.193 * exp((2.4) * logT - (1059.77429818474) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; wdot[9] += qdot; wdot[10] -= qdot; - wdot[13] += qdot; } { - // reaction 67: ch3 + hco => ch4 + co - const amrex::Real k_f = 121000000; - const amrex::Real qf = k_f * (sc[7] * sc[9]); + // reaction 4: ch3 + h2o => ch4 + oh + const amrex::Real k_f = + 0.03199 * exp((2.4) * logT - (8443.9756522032) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; wdot[9] -= qdot; wdot[10] += qdot; } { - // reaction 68: ch4 + co => ch3 + hco - const amrex::Real k_f = 20730000000 * exp(-(45531.043922011) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[10]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - } - - { - // reaction 71: ho2 + o => o2 + oh - const amrex::Real k_f = 32500000; - const amrex::Real qf = k_f * (sc[2] * sc[11]); + // reaction 5: ch4 + o => ch3 + oh + const amrex::Real k_f = + 3150000 * exp((0.5) * logT - (5178.09949113057) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] -= qdot; - wdot[3] += qdot; wdot[4] += qdot; - wdot[11] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; } { - // reaction 72: o2 + oh => ho2 + o + // reaction 6: ch3 + oh => ch4 + o const amrex::Real k_f = - 785700000 * exp((-0.33) * logT - (27873.1711189234) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[4]); + 52960 * exp((0.5) * logT - (3882.31657668341) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; - wdot[3] -= qdot; wdot[4] -= qdot; - wdot[11] += qdot; - } - - { - // reaction 73: hco + ho2 => ch2o + o2 - const amrex::Real k_f = - 29740 * exp((0.33) * logT - (-1942.91954667202) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[11]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[11] -= qdot; - wdot[13] += qdot; - } - - { - // reaction 74: ch2o + o2 => hco + ho2 - const amrex::Real k_f = 20500000 * exp(-(19600.2891330938) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[13]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[7] += qdot; - wdot[11] += qdot; - wdot[13] -= qdot; - } - - { - // reaction 75: ch3o + o2 => ch2o + ho2 - const amrex::Real k_f = 55000 * exp(-(1219.79719791064) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[14]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[13] += qdot; - wdot[14] -= qdot; + wdot[9] -= qdot; + wdot[10] += qdot; } { - // reaction 76: ch2o + ho2 => ch3o + o2 + // reaction 7: c2h6 + ch3 => c2h5 + ch4 const amrex::Real k_f = - 1318 * exp((0.35) * logT - (15795.9711396102) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[13]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[13] -= qdot; - wdot[14] += qdot; - } - - { - // reaction 77: ch3 + ho2 => ch4 + o2 - const amrex::Real k_f = 3600000; - const amrex::Real qf = k_f * (sc[9] * sc[11]); + 1.51e-13 * exp((6) * logT - (3042.95117812114) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; wdot[9] -= qdot; wdot[10] += qdot; - wdot[11] -= qdot; + wdot[15] -= qdot; + wdot[17] += qdot; } { - // reaction 78: ch4 + o2 => ch3 + ho2 + // reaction 8: c2h5 + ch4 => c2h6 + ch3 const amrex::Real k_f = - 5177000000 * exp((-0.33) * logT - (29166.4379500416) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[10]); + 9.649e-16 * exp((6.56) * logT - (5142.87432452423) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; wdot[9] += qdot; wdot[10] -= qdot; - wdot[11] += qdot; + wdot[15] += qdot; + wdot[17] -= qdot; } { - // reaction 79: hco + o2 => co + ho2 - const amrex::Real k_f = 7580000 * exp(-(206.318832979935) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[7]); + // reaction 9: hco + oh => co + h2o + const amrex::Real k_f = 102000000; + const amrex::Real qf = k_f * (sc[4] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; wdot[6] += qdot; wdot[7] -= qdot; - wdot[11] += qdot; } { - // reaction 80: co + ho2 => hco + o2 - const amrex::Real k_f = - 902900 * exp((0.33) * logT - (16570.9248049494) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[11]); + // reaction 10: co + h2o => hco + oh + const amrex::Real k_f = 2896000000 * exp(-(52938.3932426565) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; wdot[6] -= qdot; wdot[7] += qdot; - wdot[11] -= qdot; } { - // reaction 81: h + ho2 => 2 oh - const amrex::Real k_f = 70800000 * exp(-(150.964999741416) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[11]); + // reaction 11: co + oh => co2 + h + const amrex::Real k_f = + 0.14 * exp((1.95) * logT - (-677.832848838957) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += 2.000000 * qdot; - wdot[11] -= qdot; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[6] -= qdot; + wdot[8] += qdot; } { - // reaction 82: 2 oh => h + ho2 + // reaction 12: co2 + h => co + oh const amrex::Real k_f = - 135200000 * exp((-0.33) * logT - (19912.2834658928) * invT); - const amrex::Real qf = k_f * ((sc[4] * sc[4])); + 15.68 * exp((1.95) * logT - (10562.5178152411) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[8]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= 2.000000 * qdot; - wdot[11] += qdot; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[6] += qdot; + wdot[8] -= qdot; } { - // reaction 83: h + ho2 => h2 + o2 - const amrex::Real k_f = 16600000 * exp(-(412.63766595987) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[11]); + // reaction 13: h + o2 => o + oh + const amrex::Real k_f = 197000000 * exp(-(8323.20365241006) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[3]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + } + + { + // reaction 14: o + oh => h + o2 + const amrex::Real k_f = 15550000 * exp(-(213.867082967006) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[4]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; wdot[3] += qdot; - wdot[11] -= qdot; + wdot[4] -= qdot; } { - // reaction 84: h2 + o2 => h + ho2 + // reaction 15: h2 + o => h + oh const amrex::Real k_f = - 913800000 * exp((-0.33) * logT - (29337.5316164152) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[3]); + 0.0508 * exp((2.67) * logT - (3166.2392612433) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[2]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[3] -= qdot; - wdot[11] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; } { - // reaction 85: ho2 + oh => h2o + o2 - const amrex::Real k_f = 28900000 * exp(-(-251.60833290236) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[11]); + // reaction 16: h + oh => h2 + o + const amrex::Real k_f = + 0.02231 * exp((2.67) * logT - (2112.00034638241) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[4]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[2] += qdot; wdot[4] -= qdot; - wdot[5] += qdot; - wdot[11] -= qdot; } { - // reaction 86: h2o + o2 => ho2 + oh + // reaction 17: h2o + o => 2 oh const amrex::Real k_f = - 6888000000 * exp((-0.33) * logT - (36302.0502711525) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[5]); + 2.97 * exp((2.02) * logT - (6743.10332178324) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[5]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; + wdot[2] -= qdot; + wdot[4] += 2.000000 * qdot; wdot[5] -= qdot; - wdot[11] += qdot; } { - // reaction 87: h2o2 + o2 => 2 ho2 + // reaction 18: 2 oh => h2o + o const amrex::Real k_f = - 594200000000 * exp((-0.66) * logT - (26745.9657875209) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[12]); + 0.3013 * exp((2.02) * logT - (-1937.38416334817) * invT); + const amrex::Real qf = k_f * ((sc[4] * sc[4])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += 2.000000 * qdot; - wdot[12] -= qdot; + wdot[2] += qdot; + wdot[4] -= 2.000000 * qdot; + wdot[5] += qdot; } { - // reaction 88: 2 ho2 => h2o2 + o2 - const amrex::Real k_f = 420000000 * exp(-(6028.53565634054) * invT); - const amrex::Real qf = k_f * ((sc[11] * sc[11])); + // reaction 19: h2 + oh => h + h2o + const amrex::Real k_f = + 216 * exp((1.51) * logT - (1726.03316371019) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[4]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= 2.000000 * qdot; - wdot[12] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; } { - // reaction 90: h + h2o2 => h2o + oh - const amrex::Real k_f = 24100000 * exp(-(1997.77016324474) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[12]); + // reaction 20: h + h2o => h2 + oh + const amrex::Real k_f = + 935.2 * exp((1.51) * logT - (9349.76565065169) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[5]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; + wdot[1] += qdot; wdot[4] += qdot; + wdot[5] -= qdot; + } + + { + // reaction 23: h2o2 + oh => h2o + ho2 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[4] * sc[12]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; wdot[5] += qdot; + wdot[11] += qdot; wdot[12] -= qdot; } { - // reaction 91: h2o + oh => h + h2o2 - const amrex::Real k_f = 7750000 * exp(-(37590.2849356126) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[5]); + // reaction 24: h2o + ho2 => h2o2 + oh + const amrex::Real k_f = + 168500 * exp((0.33) * logT - (15831.1963062165) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; + wdot[4] += qdot; wdot[5] -= qdot; + wdot[11] -= qdot; wdot[12] += qdot; } { - // reaction 92: ch4 + ho2 => ch3 + h2o2 - const amrex::Real k_f = 342000 * exp(-(9707.04948337304) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[11]); + // reaction 25: c2h4 + o => ch3 + hco + const amrex::Real k_f = + 10.2 * exp((1.88) * logT - (90.0757831790448) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[7] += qdot; wdot[9] += qdot; - wdot[10] -= qdot; - wdot[11] -= qdot; - wdot[12] += qdot; + wdot[16] -= qdot; } { - // reaction 93: ch3 + h2o2 => ch4 + ho2 + // reaction 26: ch3 + hco => c2h4 + o const amrex::Real k_f = - 336500 * exp((-0.33) * logT - (1259.04809784341) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[12]); + 285.1 * exp((1.05) * logT - (15987.1934726159) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[7] -= qdot; wdot[9] -= qdot; - wdot[10] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; + wdot[16] += qdot; } { - // reaction 94: ch2o + ho2 => h2o2 + hco + // reaction 28: c2h6 + h => c2h5 + h2 const amrex::Real k_f = - 5.82e-09 * exp((4.53) * logT - (3299.59167768155) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[13]); + 0.000554 * exp((3.5) * logT - (2600.12051221299) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[7] += qdot; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[13] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; } { - // reaction 95: h2o2 + hco => ch2o + ho2 + // reaction 29: c2h5 + h2 => c2h6 + h const amrex::Real k_f = - 1.194e-08 * exp((4.2) * logT - (2476.32921242503) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[12]); + 1.355e-07 * exp((4.06) * logT - (4456.9900090324) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[13] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[15] += qdot; + wdot[17] -= qdot; } { - // reaction 103: c2h3 + c2h5 => 2 c2h4 + // reaction 30: c2h5 + o2 => c2h4 + ho2 const amrex::Real k_f = - 576500000 * exp((-0.63) * logT - (1253.00949785375) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[19]); + 1.22e+24 * exp((-5.76) * logT - (5082.48832462767) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += 2.000000 * qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[16] += qdot; wdot[17] -= qdot; - wdot[19] -= qdot; } { - // reaction 104: 2 c2h4 => c2h3 + c2h5 - const amrex::Real k_f = 482000000 * exp(-(35995.0881050116) * invT); - const amrex::Real qf = k_f * ((sc[16] * sc[16])); + // reaction 31: c2h4 + ho2 => c2h5 + o2 + const amrex::Real k_f = + 1.259e+24 * exp((-5.63) * logT - (11221.7316474452) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= 2.000000 * qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[16] -= qdot; wdot[17] += qdot; - wdot[19] += qdot; } { - // reaction 106: c2h4 + h => c2h3 + h2 - const amrex::Real k_f = - 8.42e-09 * exp((4.62) * logT - (1299.80864777359) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[16]); + // reaction 32: c2h6 + oh => c2h5 + h2o + const amrex::Real k_f = 58 * exp((1.73) * logT - (583.731332333475) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[16] -= qdot; - wdot[19] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; } { - // reaction 107: c2h3 + h2 => c2h4 + h + // reaction 33: c2h5 + h2o => c2h6 + oh const amrex::Real k_f = - 5.723e-07 * exp((3.79) * logT - (1626.89948054666) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[19]); + 0.06142 * exp((2.29) * logT - (10064.3333160944) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[16] += qdot; - wdot[19] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[15] += qdot; + wdot[17] -= qdot; } { - // reaction 108: c2h4 + oh => c2h3 + h2o - const amrex::Real k_f = 20500000 * exp(-(2994.13916153808) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[16]); + // reaction 34: c2h6 + o => c2h5 + oh + const amrex::Real k_f = 13 * exp((2.13) * logT - (2611.6944955265) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[16] -= qdot; - wdot[19] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; } { - // reaction 109: c2h3 + h2o => c2h4 + oh + // reaction 35: c2h5 + oh => c2h6 + o const amrex::Real k_f = - 6033000000 * exp((-0.83) * logT - (10949.9946479107) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[19]); + 0.001397 * exp((2.69) * logT - (3414.32507748502) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[16] += qdot; - wdot[19] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[15] += qdot; + wdot[17] -= qdot; } { - // reaction 110: c2h2 + o2 => hcco + oh - const amrex::Real k_f = 200 * exp((1.5) * logT - (15146.8216407221) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[18]); + // reaction 36: ch3 + ho2 => ch3o + oh + const amrex::Real k_f = 11000000; + const amrex::Real qf = k_f * (sc[9] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; wdot[4] += qdot; - wdot[18] -= qdot; - wdot[21] += qdot; + wdot[9] -= qdot; + wdot[11] -= qdot; + wdot[14] += qdot; } { - // reaction 111: hcco + oh => c2h2 + o2 + // reaction 37: ch3o + oh => ch3 + ho2 const amrex::Real k_f = - 0.2232 * exp((1.5) * logT - (12781.7033114399) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[21]); + 478000000 * exp((-0.35) * logT - (12353.9691455059) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[14]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; wdot[4] -= qdot; - wdot[18] += qdot; - wdot[21] -= qdot; + wdot[9] += qdot; + wdot[11] += qdot; + wdot[14] -= qdot; } { - // reaction 112: c2h3 + o2 => c2h2 + ho2 + // reaction 38: co + ho2 => co2 + oh + const amrex::Real k_f = 30100000 * exp(-(11573.9833135086) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[11]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[8] += qdot; + wdot[11] -= qdot; + } + + { + // reaction 39: co2 + oh => co + ho2 const amrex::Real k_f = - 2.12e-12 * exp((6) * logT - (4772.50685849196) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[19]); + 6435000000 * exp((-0.33) * logT - (42577.1620937373) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[8]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[8] -= qdot; + wdot[11] += qdot; + } + + { + // reaction 45: co + o2 => co2 + o + const amrex::Real k_f = 16200000 * exp(-(24003.4349588851) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[3] -= qdot; - wdot[11] += qdot; - wdot[18] += qdot; - wdot[19] -= qdot; + wdot[6] -= qdot; + wdot[8] += qdot; } { - // reaction 113: c2h2 + ho2 => c2h3 + o2 - const amrex::Real k_f = - 1.114e-13 * exp((6.33) * logT - (8841.51681818893) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[18]); + // reaction 46: co2 + o => co + o2 + const amrex::Real k_f = 143300000 * exp(-(27133.4426201905) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[8]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; wdot[3] += qdot; - wdot[11] -= qdot; - wdot[18] -= qdot; - wdot[19] += qdot; + wdot[6] += qdot; + wdot[8] -= qdot; } { - // reaction 114: h2o2 + o => ho2 + oh - const amrex::Real k_f = 9.55 * exp((2) * logT - (1997.77016324474) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[12]); + // reaction 47: h + hco => co + h2 + const amrex::Real k_f = 73400000; + const amrex::Real qf = k_f * (sc[0] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; } { - // reaction 115: ho2 + oh => h2o2 + o - const amrex::Real k_f = - 0.1632 * exp((2.33) * logT - (9148.4789843298) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[11]); + // reaction 48: co + h2 => h + hco + const amrex::Real k_f = 481300000 * exp(-(45289.4999224248) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[11] -= qdot; - wdot[12] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; } { - // reaction 116: c2h2 + o => h + hcco - const amrex::Real k_f = 14.3 * exp((2) * logT - (956.111665028967) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[18]); + // reaction 49: hco + o => co + oh + const amrex::Real k_f = 30200000; + const amrex::Real qf = k_f * (sc[2] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; wdot[2] -= qdot; - wdot[18] -= qdot; - wdot[21] += qdot; + wdot[4] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; } { - // reaction 117: h + hcco => c2h2 + o - const amrex::Real k_f = - 0.2021 * exp((2) * logT - (6697.81382186082) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[21]); + // reaction 50: co + oh => hco + o + const amrex::Real k_f = 86970000 * exp(-(44232.7449242349) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; wdot[2] += qdot; - wdot[18] += qdot; - wdot[21] -= qdot; + wdot[4] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; } { - // reaction 118: c2h2 + oh => ch2co + h + // reaction 53: ch2o + oh => h2o + hco const amrex::Real k_f = - 2.19e-10 * exp((4.5) * logT - (-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[18]); + 3430 * exp((1.18) * logT - (-224.93784961471) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; wdot[4] -= qdot; - wdot[18] -= qdot; - wdot[20] += qdot; + wdot[5] += qdot; + wdot[7] += qdot; + wdot[13] -= qdot; } { - // reaction 119: ch2co + h => c2h2 + oh + // reaction 54: h2o + hco => ch2o + oh const amrex::Real k_f = - 2.161e-09 * exp((4.5) * logT - (9893.23964972079) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[20]); + 1186 * exp((1.18) * logT - (14784.5056413427) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; wdot[4] += qdot; - wdot[18] += qdot; - wdot[20] -= qdot; + wdot[5] -= qdot; + wdot[7] -= qdot; + wdot[13] += qdot; } { - // reaction 120: ch2co + h => ch3 + co - const amrex::Real k_f = 11000000 * exp(-(1710.93666373605) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[20]); + // reaction 55: ch2o + h => h2 + hco + const amrex::Real k_f = + 933.4 * exp((1.5) * logT - (1497.57279743485) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[6] += qdot; - wdot[9] += qdot; - wdot[20] -= qdot; + wdot[1] += qdot; + wdot[7] += qdot; + wdot[13] -= qdot; } { - // reaction 121: ch3 + co => ch2co + h - const amrex::Real k_f = 2400000 * exp(-(20229.3099653497) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[9]); + // reaction 56: h2 + hco => ch2o + h + const amrex::Real k_f = + 74.53 * exp((1.5) * logT - (8881.7741514533) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[6] -= qdot; - wdot[9] -= qdot; - wdot[20] += qdot; + wdot[1] -= qdot; + wdot[7] -= qdot; + wdot[13] += qdot; } { - // reaction 122: ch2co + o => hcco + oh - const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[20]); + // reaction 57: ch2o + o => hco + oh + const amrex::Real k_f = + 416000 * exp((0.57) * logT - (1389.88443095264) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] -= qdot; wdot[4] += qdot; - wdot[20] -= qdot; - wdot[21] += qdot; + wdot[7] += qdot; + wdot[13] -= qdot; } { - // reaction 123: hcco + oh => ch2co + o - const amrex::Real k_f = 14320 * exp(-(-631.536915584923) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[21]); + // reaction 58: hco + oh => ch2o + o + const amrex::Real k_f = + 14590 * exp((0.57) * logT - (7719.3436534444) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; wdot[4] -= qdot; - wdot[20] += qdot; - wdot[21] -= qdot; + wdot[7] -= qdot; + wdot[13] += qdot; } { - // reaction 124: ch2co + oh => h2o + hcco - const amrex::Real k_f = 10000000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); + // reaction 59: ch3 + oh => ch2o + h2 + const amrex::Real k_f = 22500000 * exp(-(2163.83166296029) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[1] += qdot; wdot[4] -= qdot; - wdot[5] += qdot; - wdot[20] -= qdot; - wdot[21] += qdot; + wdot[9] -= qdot; + wdot[13] += qdot; } { - // reaction 125: h2o + hcco => ch2co + oh - const amrex::Real k_f = 141200 * exp(-(5029.65057471817) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[21]); + // reaction 60: ch2o + h2 => ch3 + oh + const amrex::Real k_f = 675600000 * exp(-(38254.5309344748) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[20] += qdot; - wdot[21] -= qdot; + wdot[9] += qdot; + wdot[13] -= qdot; } { - // reaction 126: ch2co + h => h2 + hcco - const amrex::Real k_f = 200000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[20]); + // reaction 61: ch3 + o => ch2o + h + const amrex::Real k_f = 80000000; + const amrex::Real qf = k_f * (sc[2] * sc[9]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[9] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 62: ch2o + h => ch3 + o + const amrex::Real k_f = 1055000000 * exp(-(35038.9764399826) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[20] -= qdot; - wdot[21] += qdot; + wdot[2] += qdot; + wdot[9] += qdot; + wdot[13] -= qdot; } { - // reaction 127: h2 + hcco => ch2co + h - const amrex::Real k_f = 652200 * exp(-(422.701999275965) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[21]); + // reaction 63: ch3 + o2 => ch3o + o + const amrex::Real k_f = + 1995000000000 * exp((-1.57) * logT - (14698.9588081559) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[20] += qdot; - wdot[21] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[9] -= qdot; + wdot[14] += qdot; } { - // reaction 128: hcco + oh => 2 hco - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[4] * sc[21]); + // reaction 64: ch3o + o => ch3 + o2 + const amrex::Real k_f = + 3585000000000 * exp((-1.59) * logT - (-820.746381927498) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[14]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[7] += 2.000000 * qdot; - wdot[21] -= qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[9] += qdot; + wdot[14] -= qdot; } { - // reaction 129: 2 hco => hcco + oh - const amrex::Real k_f = 241100000 * exp(-(20309.8246318785) * invT); - const amrex::Real qf = k_f * ((sc[7] * sc[7])); + // reaction 65: ch2o + ch3 => ch4 + hco + const amrex::Real k_f = + 3.636e-12 * exp((5.42) * logT - (502.21023247311) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[7] -= 2.000000 * qdot; - wdot[21] += qdot; + wdot[7] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[13] -= qdot; } { - // reaction 130: h + hcco => ch2(s) + co - const amrex::Real k_f = 110000000; - const amrex::Real qf = k_f * (sc[0] * sc[21]); + // reaction 66: ch4 + hco => ch2o + ch3 + const amrex::Real k_f = + 7.584e-12 * exp((5.42) * logT - (8126.94915274622) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[10]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[13] += qdot; + } + + { + // reaction 67: ch3 + hco => ch4 + co + const amrex::Real k_f = 121000000; + const amrex::Real qf = k_f * (sc[7] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; wdot[6] += qdot; - wdot[21] -= qdot; - wdot[50] += qdot; + wdot[7] -= qdot; + wdot[9] -= qdot; + wdot[10] += qdot; } { - // reaction 131: ch2(s) + co => h + hcco - const amrex::Real k_f = - 2046000 * exp((0.89) * logT - (14004.5198093453) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[50]); + // reaction 68: ch4 + co => ch3 + hco + const amrex::Real k_f = 20730000000 * exp(-(45531.043922011) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; wdot[6] -= qdot; - wdot[21] += qdot; - wdot[50] -= qdot; + wdot[7] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; } { - // reaction 132: hcco + o => 2 co + h - const amrex::Real k_f = 80000000; - const amrex::Real qf = k_f * (sc[2] * sc[21]); + // reaction 71: ho2 + o => o2 + oh + const amrex::Real k_f = 32500000; + const amrex::Real qf = k_f * (sc[2] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; wdot[2] -= qdot; - wdot[6] += 2.000000 * qdot; - wdot[21] -= qdot; + wdot[3] += qdot; + wdot[4] += qdot; + wdot[11] -= qdot; } { - // reaction 133: c2h6 + o2 => c2h5 + ho2 - const amrex::Real k_f = 60300000 * exp(-(26101.8484552908) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[15]); + // reaction 72: o2 + oh => ho2 + o + const amrex::Real k_f = + 785700000 * exp((-0.33) * logT - (27873.1711189234) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[4]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[3] -= qdot; + wdot[4] -= qdot; wdot[11] += qdot; - wdot[15] -= qdot; - wdot[17] += qdot; } { - // reaction 134: c2h5 + ho2 => c2h6 + o2 + // reaction 73: hco + ho2 => ch2o + o2 const amrex::Real k_f = - 267.9 * exp((0.89) * logT - (-967.182431676671) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[17]); + 29740 * exp((0.33) * logT - (-1942.91954667202) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; + wdot[7] -= qdot; wdot[11] -= qdot; - wdot[15] += qdot; - wdot[17] -= qdot; + wdot[13] += qdot; } { - // reaction 135: c2h6 + ho2 => c2h5 + h2o2 - const amrex::Real k_f = 13200000 * exp(-(10300.8451490226) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[15]); + // reaction 74: ch2o + o2 => hco + ho2 + const amrex::Real k_f = 20500000 * exp(-(19600.2891330938) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[15] -= qdot; - wdot[17] += qdot; + wdot[3] -= qdot; + wdot[7] += qdot; + wdot[11] += qdot; + wdot[13] -= qdot; } { - // reaction 136: c2h5 + h2o2 => c2h6 + ho2 - const amrex::Real k_f = - 82980 * exp((0.24) * logT - (3951.25725989866) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[17]); + // reaction 75: ch3o + o2 => ch2o + ho2 + const amrex::Real k_f = 55000 * exp(-(1219.79719791064) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[14]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[11] += qdot; - wdot[12] -= qdot; - wdot[15] += qdot; - wdot[17] -= qdot; + wdot[13] += qdot; + wdot[14] -= qdot; } { - // reaction 137: c2h3 + ch3 => c2h2 + ch4 - const amrex::Real k_f = 392000; - const amrex::Real qf = k_f * (sc[9] * sc[19]); + // reaction 76: ch2o + ho2 => ch3o + o2 + const amrex::Real k_f = + 1318 * exp((0.35) * logT - (15795.9711396102) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[13]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[13] -= qdot; + wdot[14] += qdot; + } + + { + // reaction 77: ch3 + ho2 => ch4 + o2 + const amrex::Real k_f = 3600000; + const amrex::Real qf = k_f * (sc[9] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] += qdot; wdot[9] -= qdot; wdot[10] += qdot; - wdot[18] += qdot; - wdot[19] -= qdot; + wdot[11] -= qdot; } { - // reaction 138: c2h2 + ch4 => c2h3 + ch3 - const amrex::Real k_f = 29620000 * exp(-(33237.4607764017) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[18]); + // reaction 78: ch4 + o2 => ch3 + ho2 + const amrex::Real k_f = + 5177000000 * exp((-0.33) * logT - (29166.4379500416) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[9] += qdot; wdot[10] -= qdot; - wdot[18] -= qdot; - wdot[19] += qdot; + wdot[11] += qdot; } { - // reaction 139: c2h5 + ch3 => c2h4 + ch4 - const amrex::Real k_f = 19500000 * exp((-0.5) * logT); - const amrex::Real qf = k_f * (sc[9] * sc[17]); + // reaction 79: hco + o2 => co + ho2 + const amrex::Real k_f = 7580000 * exp(-(206.318832979935) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[11] += qdot; } { - // reaction 140: c2h4 + ch4 => c2h5 + ch3 + // reaction 80: co + ho2 => hco + o2 const amrex::Real k_f = - 28950000000 * exp((-0.7) * logT - (35310.7134395172) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[16]); + 902900 * exp((0.33) * logT - (16570.9248049494) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[16] -= qdot; - wdot[17] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[11] -= qdot; } { - // reaction 141: c2h3 + h => c2h2 + h2 - const amrex::Real k_f = 20000000 * exp(-(1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[19]); + // reaction 81: h + ho2 => 2 oh + const amrex::Real k_f = 70800000 * exp(-(150.964999741416) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[18] += qdot; - wdot[19] -= qdot; + wdot[4] += 2.000000 * qdot; + wdot[11] -= qdot; } { - // reaction 142: c2h2 + h2 => c2h3 + h - const amrex::Real k_f = 13310000 * exp(-(34258.9906079853) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[18]); + // reaction 82: 2 oh => h + ho2 + const amrex::Real k_f = + 135200000 * exp((-0.33) * logT - (19912.2834658928) * invT); + const amrex::Real qf = k_f * ((sc[4] * sc[4])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[1] -= qdot; - wdot[18] -= qdot; - wdot[19] += qdot; + wdot[4] -= 2.000000 * qdot; + wdot[11] += qdot; } { - // reaction 143: c2h5 + h => 2 ch3 - const amrex::Real k_f = 36100000; - const amrex::Real qf = k_f * (sc[0] * sc[17]); + // reaction 83: h + ho2 => h2 + o2 + const amrex::Real k_f = 16600000 * exp(-(412.63766595987) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[9] += 2.000000 * qdot; - wdot[17] -= qdot; + wdot[1] += qdot; + wdot[3] += qdot; + wdot[11] -= qdot; } { - // reaction 144: 2 ch3 => c2h5 + h + // reaction 84: h2 + o2 => h + ho2 const amrex::Real k_f = - 54460000000 * exp((-1.03) * logT - (8544.61898536414) * invT); - const amrex::Real qf = k_f * ((sc[9] * sc[9])); + 913800000 * exp((-0.33) * logT - (29337.5316164152) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[3]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[9] -= 2.000000 * qdot; - wdot[17] += qdot; + wdot[1] -= qdot; + wdot[3] -= qdot; + wdot[11] += qdot; } { - // reaction 145: c2h3 + o2 => ch2o + hco - const amrex::Real k_f = - 1.7e+23 * exp((-5.31) * logT - (3270.90832773068) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[19]); + // reaction 85: ho2 + oh => h2o + o2 + const amrex::Real k_f = 28900000 * exp(-(-251.60833290236) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[7] += qdot; - wdot[13] += qdot; - wdot[19] -= qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[11] -= qdot; } { - // reaction 146: ch2o + hco => c2h3 + o2 + // reaction 86: h2o + o2 => ho2 + oh const amrex::Real k_f = - 1.657e+23 * exp((-5.31) * logT - (46824.3107531292) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[13]); + 6888000000 * exp((-0.33) * logT - (36302.0502711525) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[5]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[13] -= qdot; - wdot[19] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[11] += qdot; } { - // reaction 147: c2h6 => c2h5 + h + // reaction 87: h2o2 + o2 => 2 ho2 const amrex::Real k_f = - 2.783e+21 * exp((-1.56) * logT - (52233.8899105299) * invT); - const amrex::Real qf = k_f * (sc[15]); + 594200000000 * exp((-0.66) * logT - (26745.9657875209) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[12]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[15] -= qdot; - wdot[17] += qdot; + wdot[3] -= qdot; + wdot[11] += 2.000000 * qdot; + wdot[12] -= qdot; } { - // reaction 148: c2h5 + h => c2h6 - const amrex::Real k_f = 36100000; - const amrex::Real qf = k_f * (sc[0] * sc[17]); + // reaction 88: 2 ho2 => h2o2 + o2 + const amrex::Real k_f = 420000000 * exp(-(6028.53565634054) * invT); + const amrex::Real qf = k_f * ((sc[11] * sc[11])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[15] += qdot; - wdot[17] -= qdot; + wdot[3] += qdot; + wdot[11] -= 2.000000 * qdot; + wdot[12] += qdot; } { - // reaction 149: c2h4 + ch3 => c2h3 + ch4 - const amrex::Real k_f = - 6.62e-06 * exp((3.7) * logT - (4780.55832514484) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[16]); + // reaction 90: h + h2o2 => h2o + oh + const amrex::Real k_f = 24100000 * exp(-(1997.77016324474) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[12]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[16] -= qdot; - wdot[19] += qdot; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[5] += qdot; + wdot[12] -= qdot; } { - // reaction 150: c2h3 + ch4 => c2h4 + ch3 - const amrex::Real k_f = - 1.44e-06 * exp((4.02) * logT - (2753.60159528343) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[19]); + // reaction 91: h2o + oh => h + h2o2 + const amrex::Real k_f = 7750000 * exp(-(37590.2849356126) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[5]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[16] += qdot; - wdot[19] -= qdot; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[5] -= qdot; + wdot[12] += qdot; } { - // reaction 152: ch3cho => ch3 + hco - const amrex::Real k_f = - 2.614e+15 * exp((0.15) * logT - (40534.1024305702) * invT); - const amrex::Real qf = k_f * (sc[24]); + // reaction 92: ch4 + ho2 => ch3 + h2o2 + const amrex::Real k_f = 342000 * exp(-(9707.04948337304) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[7] += qdot; wdot[9] += qdot; - wdot[24] -= qdot; + wdot[10] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; } { - // reaction 153: ch3 + hco => ch3cho - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[7] * sc[9]); + // reaction 93: ch3 + h2o2 => ch4 + ho2 + const amrex::Real k_f = + 336500 * exp((-0.33) * logT - (1259.04809784341) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[12]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; wdot[9] -= qdot; - wdot[24] += qdot; + wdot[10] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; } { - // reaction 154: ch3cho + o2 => ch3co + ho2 - const amrex::Real k_f = 30100000 * exp(-(19700.9324662548) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[24]); + // reaction 94: ch2o + ho2 => h2o2 + hco + const amrex::Real k_f = + 5.82e-09 * exp((4.53) * logT - (3299.59167768155) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; + wdot[7] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[13] -= qdot; } { - // reaction 155: ch3co + ho2 => ch3cho + o2 + // reaction 95: h2o2 + hco => ch2o + ho2 const amrex::Real k_f = - 85520 * exp((0.32) * logT - (-976.240331661156) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[22]); + 1.194e-08 * exp((4.2) * logT - (2476.32921242503) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[12]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[22] -= qdot; - wdot[24] += qdot; + wdot[7] -= qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[13] += qdot; } { - // reaction 156: ch3cho + oh => ch3co + h2o - const amrex::Real k_f = 2 * exp((1.8) * logT - (654.181665546136) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[24]); + // reaction 103: c2h3 + c2h5 => 2 c2h4 + const amrex::Real k_f = + 576500000 * exp((-0.63) * logT - (1253.00949785375) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; + wdot[16] += 2.000000 * qdot; + wdot[17] -= qdot; + wdot[19] -= qdot; } { - // reaction 157: ch3co + h2o => ch3cho + oh - const amrex::Real k_f = - 1.354 * exp((1.79) * logT - (16530.667471685) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[22]); + // reaction 104: 2 c2h4 => c2h3 + c2h5 + const amrex::Real k_f = 482000000 * exp(-(35995.0881050116) * invT); + const amrex::Real qf = k_f * ((sc[16] * sc[16])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[22] -= qdot; - wdot[24] += qdot; + wdot[16] -= 2.000000 * qdot; + wdot[17] += qdot; + wdot[19] += qdot; } { - // reaction 158: ch3cho + h => ch3co + h2 - const amrex::Real k_f = 13400000 * exp(-(1660.61499715557) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[24]); + // reaction 106: c2h4 + h => c2h3 + h2 + const amrex::Real k_f = + 8.42e-09 * exp((4.62) * logT - (1299.80864777359) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; wdot[1] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; + wdot[16] -= qdot; + wdot[19] += qdot; } { - // reaction 159: ch3co + h2 => ch3cho + h + // reaction 107: c2h3 + h2 => c2h4 + h const amrex::Real k_f = - 2096000 * exp((-0.01) * logT - (9908.33614969493) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[22]); + 5.723e-07 * exp((3.79) * logT - (1626.89948054666) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[22] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 160: ch3cho + o => ch3co + oh - const amrex::Real k_f = 5940000 * exp(-(940.008731723216) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[24]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; + wdot[16] += qdot; + wdot[19] -= qdot; } { - // reaction 161: ch3co + oh => ch3cho + o - const amrex::Real k_f = - 408000 * exp((-0.01) * logT - (8137.01348606232) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[22]); + // reaction 108: c2h4 + oh => c2h3 + h2o + const amrex::Real k_f = 20500000 * exp(-(2994.13916153808) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; wdot[4] -= qdot; - wdot[22] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 162: ch3cho + ho2 => ch3co + h2o2 - const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[24]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; + wdot[5] += qdot; + wdot[16] -= qdot; + wdot[19] += qdot; } { - // reaction 163: ch3co + h2o2 => ch3cho + ho2 + // reaction 109: c2h3 + h2o => c2h4 + oh const amrex::Real k_f = - 12100000 * exp((-0.34) * logT - (6043.63215631468) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[22]); + 6033000000 * exp((-0.83) * logT - (10949.9946479107) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[22] -= qdot; - wdot[24] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[16] += qdot; + wdot[19] -= qdot; } { - // reaction 164: ch3 + ch3cho => ch3co + ch4 - const amrex::Real k_f = - 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[24]); + // reaction 110: c2h2 + o2 => hcco + oh + const amrex::Real k_f = 200 * exp((1.5) * logT - (15146.8216407221) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[22] += qdot; - wdot[24] -= qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[18] -= qdot; + wdot[21] += qdot; } { - // reaction 165: ch3co + ch4 => ch3 + ch3cho + // reaction 111: hcco + oh => c2h2 + o2 const amrex::Real k_f = - 10.66 * exp((1.77) * logT - (11463.2756470315) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[22]); + 0.2232 * exp((1.5) * logT - (12781.7033114399) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[22] -= qdot; - wdot[24] += qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[18] += qdot; + wdot[21] -= qdot; } { - // reaction 166: c3h5-a => c2h2 + ch3 + // reaction 112: c2h3 + o2 => c2h2 + ho2 const amrex::Real k_f = - 2.397e+48 * exp((-9.9) * logT - (41304.0239292514) * invT); - const amrex::Real qf = k_f * (sc[47]); + 2.12e-12 * exp((6) * logT - (4772.50685849196) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; wdot[18] += qdot; - wdot[47] -= qdot; + wdot[19] -= qdot; } { - // reaction 167: c2h2 + ch3 => c3h5-a + // reaction 113: c2h2 + ho2 => c2h3 + o2 const amrex::Real k_f = - 2.61e+40 * exp((-9.82) * logT - (18593.8558014844) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[18]); + 1.114e-13 * exp((6.33) * logT - (8841.51681818893) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; wdot[18] -= qdot; - wdot[47] += qdot; + wdot[19] += qdot; } { - // reaction 168: c3h6 => c2h3 + ch3 - const amrex::Real k_f = - 2.73e+62 * exp((-13.28) * logT - (61996.2932271415) * invT); - const amrex::Real qf = k_f * (sc[26]); + // reaction 114: h2o2 + o => ho2 + oh + const amrex::Real k_f = 9.55 * exp((2) * logT - (1997.77016324474) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[12]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[19] += qdot; - wdot[26] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; } { - // reaction 169: c2h3 + ch3 => c3h6 + // reaction 115: ho2 + oh => h2o2 + o const amrex::Real k_f = - 4.712e+53 * exp((-13.19) * logT - (14865.0203078714) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[19]); + 0.1632 * exp((2.33) * logT - (9148.4789843298) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[19] -= qdot; - wdot[26] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; } { - // reaction 170: c2h2 + ch3 => c3h4-a + h - const amrex::Real k_f = - 67400000000000 * exp((-2.08) * logT - (15896.6144727711) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[18]); + // reaction 116: c2h2 + o => h + hcco + const amrex::Real k_f = 14.3 * exp((2) * logT - (956.111665028967) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[9] -= qdot; + wdot[2] -= qdot; wdot[18] -= qdot; - wdot[25] += qdot; + wdot[21] += qdot; } { - // reaction 171: c3h4-a + h => c2h2 + ch3 + // reaction 117: h + hcco => c2h2 + o const amrex::Real k_f = - 11490000000 * exp((-0.7) * logT - (7945.79115305652) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[25]); + 0.2021 * exp((2) * logT - (6697.81382186082) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[9] += qdot; + wdot[2] += qdot; wdot[18] += qdot; - wdot[25] -= qdot; + wdot[21] -= qdot; } { - // reaction 172: c3h6 => c3h5-a + h + // reaction 118: c2h2 + oh => ch2co + h const amrex::Real k_f = - 2.01e+61 * exp((-13.26) * logT - (59631.1748978593) * invT); - const amrex::Real qf = k_f * (sc[26]); + 2.19e-10 * exp((4.5) * logT - (-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[26] -= qdot; - wdot[47] += qdot; + wdot[4] -= qdot; + wdot[18] -= qdot; + wdot[20] += qdot; } { - // reaction 173: c3h5-a + h => c3h6 + // reaction 119: ch2co + h => c2h2 + oh const amrex::Real k_f = - 4.887e+50 * exp((-12.25) * logT - (14130.3239757965) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[47]); + 2.161e-09 * exp((4.5) * logT - (9893.23964972079) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[26] += qdot; - wdot[47] -= qdot; + wdot[4] += qdot; + wdot[18] += qdot; + wdot[20] -= qdot; } { - // reaction 174: c3h6 + o => ch2co + ch3 + h - const amrex::Real k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[26]); + // reaction 120: ch2co + h => ch3 + co + const amrex::Real k_f = 11000000 * exp(-(1710.93666373605) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; + wdot[0] -= qdot; + wdot[6] += qdot; wdot[9] += qdot; - wdot[20] += qdot; - wdot[26] -= qdot; + wdot[20] -= qdot; } { - // reaction 175: ch2co + ch3 + h => c3h6 + o - const amrex::Real k_f = 1e-12; - const amrex::Real qf = k_f * (sc[0] * sc[9] * sc[20]); + // reaction 121: ch3 + co => ch2co + h + const amrex::Real k_f = 2400000 * exp(-(20229.3099653497) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; + wdot[0] += qdot; + wdot[6] -= qdot; wdot[9] -= qdot; - wdot[20] -= qdot; - wdot[26] += qdot; + wdot[20] += qdot; } { - // reaction 176: c3h6 + o => c2h5 + hco - const amrex::Real k_f = - 15.8 * exp((1.76) * logT - (-611.911465618539) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[26]); + // reaction 122: ch2co + o => hcco + oh + const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] -= qdot; - wdot[7] += qdot; - wdot[17] += qdot; - wdot[26] -= qdot; + wdot[4] += qdot; + wdot[20] -= qdot; + wdot[21] += qdot; } { - // reaction 177: c2h5 + hco => c3h6 + o - const amrex::Real k_f = - 0.1402 * exp((1.88) * logT - (13340.2738104831) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[17]); + // reaction 123: hcco + oh => ch2co + o + const amrex::Real k_f = 14320 * exp(-(-631.536915584923) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; - wdot[7] -= qdot; - wdot[17] -= qdot; - wdot[26] += qdot; - } - - { - // reaction 178: c3h6 + ho2 => c3h5-a + h2o2 - const amrex::Real k_f = 150000 * exp(-(7140.64448776897) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[26]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[26] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 179: c3h5-a + h2o2 => c3h6 + ho2 - const amrex::Real k_f = - 0.5867 * exp((1.33) * logT - (4910.89144158826) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[47]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[26] += qdot; - wdot[47] -= qdot; + wdot[4] -= qdot; + wdot[20] += qdot; + wdot[21] -= qdot; } { - // reaction 180: c3h6 + oh => c3h5-a + h2o - const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[26]); + // reaction 124: ch2co + oh => h2o + hcco + const amrex::Real k_f = 10000000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[5] += qdot; - wdot[26] -= qdot; - wdot[47] += qdot; + wdot[20] -= qdot; + wdot[21] += qdot; } { - // reaction 181: c3h5-a + h2o => c3h6 + oh - const amrex::Real k_f = - 6.194 * exp((2.01) * logT - (16042.5473058545) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[47]); + // reaction 125: h2o + hcco => ch2co + oh + const amrex::Real k_f = 141200 * exp(-(5029.65057471817) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; wdot[5] -= qdot; - wdot[26] += qdot; - wdot[47] -= qdot; + wdot[20] += qdot; + wdot[21] -= qdot; } { - // reaction 182: c4h6 => 2 c2h3 - const amrex::Real k_f = - 4.027e+19 * exp((-1) * logT - (49390.7157487332) * invT); - const amrex::Real qf = k_f * (sc[27]); + // reaction 126: ch2co + h => h2 + hcco + const amrex::Real k_f = 200000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += 2.000000 * qdot; - wdot[27] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[20] -= qdot; + wdot[21] += qdot; } { - // reaction 183: 2 c2h3 => c4h6 - const amrex::Real k_f = 12600000; - const amrex::Real qf = k_f * ((sc[19] * sc[19])); + // reaction 127: h2 + hcco => ch2co + h + const amrex::Real k_f = 652200 * exp(-(422.701999275965) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= 2.000000 * qdot; - wdot[27] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[20] += qdot; + wdot[21] -= qdot; } { - // reaction 184: c4h6 + oh => c2h5 + ch2co - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[4] * sc[27]); + // reaction 128: hcco + oh => 2 hco + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[4] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; - wdot[17] += qdot; - wdot[20] += qdot; - wdot[27] -= qdot; + wdot[7] += 2.000000 * qdot; + wdot[21] -= qdot; } { - // reaction 185: c2h5 + ch2co => c4h6 + oh - const amrex::Real k_f = 3730000 * exp(-(15106.5643074577) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[20]); + // reaction 129: 2 hco => hcco + oh + const amrex::Real k_f = 241100000 * exp(-(20309.8246318785) * invT); + const amrex::Real qf = k_f * ((sc[7] * sc[7])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[17] -= qdot; - wdot[20] -= qdot; - wdot[27] += qdot; + wdot[7] -= 2.000000 * qdot; + wdot[21] += qdot; } { - // reaction 186: c4h6 + oh => c3h5-a + ch2o - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[4] * sc[27]); + // reaction 130: h + hcco => ch2(s) + co + const amrex::Real k_f = 110000000; + const amrex::Real qf = k_f * (sc[0] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[13] += qdot; - wdot[27] -= qdot; - wdot[47] += qdot; + wdot[0] -= qdot; + wdot[6] += qdot; + wdot[21] -= qdot; + wdot[50] += qdot; } { - // reaction 187: c3h5-a + ch2o => c4h6 + oh - const amrex::Real k_f = 3.501 * exp(-(35758.5762720834) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[47]); + // reaction 131: ch2(s) + co => h + hcco + const amrex::Real k_f = + 2046000 * exp((0.89) * logT - (14004.5198093453) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[13] -= qdot; - wdot[27] += qdot; - wdot[47] -= qdot; + wdot[0] += qdot; + wdot[6] -= qdot; + wdot[21] += qdot; + wdot[50] -= qdot; } { - // reaction 188: c4h6 + oh => c2h3 + ch3cho - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[4] * sc[27]); + // reaction 132: hcco + o => 2 co + h + const amrex::Real k_f = 80000000; + const amrex::Real qf = k_f * (sc[2] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[19] += qdot; - wdot[24] += qdot; - wdot[27] -= qdot; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[6] += 2.000000 * qdot; + wdot[21] -= qdot; } { - // reaction 189: c2h3 + ch3cho => c4h6 + oh - const amrex::Real k_f = 543700 * exp(-(9334.66915067755) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[24]); + // reaction 133: c2h6 + o2 => c2h5 + ho2 + const amrex::Real k_f = 60300000 * exp(-(26101.8484552908) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[19] -= qdot; - wdot[24] -= qdot; - wdot[27] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; } { - // reaction 190: c4h6 + o => c2h4 + ch2co - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[2] * sc[27]); + // reaction 134: c2h5 + ho2 => c2h6 + o2 + const amrex::Real k_f = + 267.9 * exp((0.89) * logT - (-967.182431676671) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[16] += qdot; - wdot[20] += qdot; - wdot[27] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[15] += qdot; + wdot[17] -= qdot; } { - // reaction 191: c2h4 + ch2co => c4h6 + o - const amrex::Real k_f = 637700 * exp(-(47473.4602520173) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[20]); + // reaction 135: c2h6 + ho2 => c2h5 + h2o2 + const amrex::Real k_f = 13200000 * exp(-(10300.8451490226) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[16] -= qdot; - wdot[20] -= qdot; - wdot[27] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; } { - // reaction 192: c4h6 + o => c3h4-a + ch2o - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[2] * sc[27]); + // reaction 136: c2h5 + h2o2 => c2h6 + ho2 + const amrex::Real k_f = + 82980 * exp((0.24) * logT - (3951.25725989866) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[13] += qdot; - wdot[25] += qdot; - wdot[27] -= qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[15] += qdot; + wdot[17] -= qdot; } { - // reaction 193: c3h4-a + ch2o => c4h6 + o - const amrex::Real k_f = 1075000 * exp(-(39779.2774318631) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[25]); + // reaction 137: c2h3 + ch3 => c2h2 + ch4 + const amrex::Real k_f = 392000; + const amrex::Real qf = k_f * (sc[9] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[13] -= qdot; - wdot[25] -= qdot; - wdot[27] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[18] += qdot; + wdot[19] -= qdot; } { - // reaction 194: c2h4 + o2 => c2h3 + ho2 - const amrex::Real k_f = 40000000 * exp(-(29287.2099498347) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[16]); + // reaction 138: c2h2 + ch4 => c2h3 + ch3 + const amrex::Real k_f = 29620000 * exp(-(33237.4607764017) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[16] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[18] -= qdot; wdot[19] += qdot; } { - // reaction 195: c2h3 + ho2 => c2h4 + o2 - const amrex::Real k_f = - 49390000 * exp((-0.5) * logT - (688.400398820856) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[19]); + // reaction 139: c2h5 + ch3 => c2h4 + ch4 + const amrex::Real k_f = 19500000 * exp((-0.5) * logT); + const amrex::Real qf = k_f * (sc[9] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; + wdot[9] -= qdot; + wdot[10] += qdot; wdot[16] += qdot; - wdot[19] -= qdot; + wdot[17] -= qdot; } { - // reaction 198: nc3h7 => c2h4 + ch3 + // reaction 140: c2h4 + ch4 => c2h5 + ch3 const amrex::Real k_f = - 228400000000000 * exp((-0.55) * logT - (14291.353308854) * invT); - const amrex::Real qf = k_f * (sc[28]); + 28950000000 * exp((-0.7) * logT - (35310.7134395172) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[9] += qdot; - wdot[16] += qdot; - wdot[28] -= qdot; + wdot[10] -= qdot; + wdot[16] -= qdot; + wdot[17] += qdot; } { - // reaction 199: c2h4 + ch3 => nc3h7 - const amrex::Real k_f = 410000 * exp(-(3625.1728604572) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[16]); + // reaction 141: c2h3 + h => c2h2 + h2 + const amrex::Real k_f = 20000000 * exp(-(1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[16] -= qdot; - wdot[28] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[18] += qdot; + wdot[19] -= qdot; } { - // reaction 200: nc3h7 => c3h6 + h - const amrex::Real k_f = - 2.667e+15 * exp((-0.64) * logT - (18528.4376349298) * invT); - const amrex::Real qf = k_f * (sc[28]); + // reaction 142: c2h2 + h2 => c2h3 + h + const amrex::Real k_f = 13310000 * exp(-(34258.9906079853) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[26] += qdot; - wdot[28] -= qdot; + wdot[1] -= qdot; + wdot[18] -= qdot; + wdot[19] += qdot; } { - // reaction 201: c3h6 + h => nc3h7 - const amrex::Real k_f = 10000000 * exp(-(1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[26]); + // reaction 143: c2h5 + h => 2 ch3 + const amrex::Real k_f = 36100000; + const amrex::Real qf = k_f * (sc[0] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[26] -= qdot; - wdot[28] += qdot; + wdot[9] += 2.000000 * qdot; + wdot[17] -= qdot; } { - // reaction 202: nc3h7 + o2 => c3h6 + ho2 - const amrex::Real k_f = 300000 * exp(-(1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[28]); + // reaction 144: 2 ch3 => c2h5 + h + const amrex::Real k_f = + 54460000000 * exp((-1.03) * logT - (8544.61898536414) * invT); + const amrex::Real qf = k_f * ((sc[9] * sc[9])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[26] += qdot; - wdot[28] -= qdot; + wdot[0] += qdot; + wdot[9] -= 2.000000 * qdot; + wdot[17] += qdot; } { - // reaction 203: c3h6 + ho2 => nc3h7 + o2 - const amrex::Real k_f = 200000 * exp(-(8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[26]); + // reaction 145: c2h3 + o2 => ch2o + hco + const amrex::Real k_f = + 1.7e+23 * exp((-5.31) * logT - (3270.90832773068) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[26] -= qdot; - wdot[28] += qdot; + wdot[3] -= qdot; + wdot[7] += qdot; + wdot[13] += qdot; + wdot[19] -= qdot; } { - // reaction 204: c3h6 + o => c3h5-a + oh + // reaction 146: ch2o + hco => c2h3 + o2 const amrex::Real k_f = - 524000 * exp((0.7) * logT - (2960.92686159497) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[26]); + 1.657e+23 * exp((-5.31) * logT - (46824.3107531292) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[26] -= qdot; - wdot[47] += qdot; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[13] -= qdot; + wdot[19] += qdot; } { - // reaction 205: c3h5-a + oh => c3h6 + o + // reaction 147: c2h6 => c2h5 + h const amrex::Real k_f = - 105500 * exp((0.71) * logT - (10476.9709820543) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[47]); + 2.783e+21 * exp((-1.56) * logT - (52233.8899105299) * invT); + const amrex::Real qf = k_f * (sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[26] += qdot; - wdot[47] -= qdot; + wdot[0] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; } { - // reaction 206: c3h6 + h => c3h5-a + h2 - const amrex::Real k_f = - 0.173 * exp((2.5) * logT - (1254.01593118536) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[26]); + // reaction 148: c2h5 + h => c2h6 + const amrex::Real k_f = 36100000; + const amrex::Real qf = k_f * (sc[0] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[26] -= qdot; - wdot[47] += qdot; + wdot[15] += qdot; + wdot[17] -= qdot; } { - // reaction 207: c3h5-a + h2 => c3h6 + h + // reaction 149: c2h4 + ch3 => c2h3 + ch4 const amrex::Real k_f = - 0.07933 * exp((2.51) * logT - (9822.78931650813) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[47]); + 6.62e-06 * exp((3.7) * logT - (4780.55832514484) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[26] += qdot; - wdot[47] -= qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[16] -= qdot; + wdot[19] += qdot; } { - // reaction 208: c3h6 + h => c2h4 + ch3 + // reaction 150: c2h3 + ch4 => c2h4 + ch3 const amrex::Real k_f = - 4.83e+27 * exp((-5.81) * logT - (9309.50831738731) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[26]); + 1.44e-06 * exp((4.02) * logT - (2753.60159528343) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; wdot[9] += qdot; + wdot[10] -= qdot; wdot[16] += qdot; - wdot[26] -= qdot; + wdot[19] -= qdot; } { - // reaction 209: c2h4 + ch3 => c3h6 + h + // reaction 152: ch3cho => ch3 + hco const amrex::Real k_f = - 2.313e+27 * exp((-5.9) * logT - (15911.7109727452) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[16]); + 2.614e+15 * exp((0.15) * logT - (40534.1024305702) * invT); + const amrex::Real qf = k_f * (sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; + wdot[7] += qdot; + wdot[9] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 153: ch3 + hco => ch3cho + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[7] * sc[9]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[7] -= qdot; wdot[9] -= qdot; - wdot[16] -= qdot; - wdot[26] += qdot; + wdot[24] += qdot; } { - // reaction 210: c5h9 => c2h4 + c3h5-a - const amrex::Real k_f = 25000000000000 * exp(-(22644.7499612124) * invT); - const amrex::Real qf = k_f * (sc[35]); + // reaction 154: ch3cho + o2 => ch3co + ho2 + const amrex::Real k_f = 30100000 * exp(-(19700.9324662548) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[35] -= qdot; - wdot[47] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[22] += qdot; + wdot[24] -= qdot; } { - // reaction 211: c5h9 => c4h6 + ch3 + // reaction 155: ch3co + ho2 => ch3cho + o2 const amrex::Real k_f = - 1.339e+15 * exp((-0.52) * logT - (19283.2626336369) * invT); - const amrex::Real qf = k_f * (sc[35]); + 85520 * exp((0.32) * logT - (-976.240331661156) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[22]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[22] -= qdot; + wdot[24] += qdot; + } + + { + // reaction 156: ch3cho + oh => ch3co + h2o + const amrex::Real k_f = 2 * exp((1.8) * logT - (654.181665546136) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[27] += qdot; - wdot[35] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[22] += qdot; + wdot[24] -= qdot; } { - // reaction 212: c4h6 + ch3 => c5h9 - const amrex::Real k_f = 175000 * exp(-(3824.44666011587) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[27]); + // reaction 157: ch3co + h2o => ch3cho + oh + const amrex::Real k_f = + 1.354 * exp((1.79) * logT - (16530.667471685) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[27] -= qdot; - wdot[35] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[22] -= qdot; + wdot[24] += qdot; } { - // reaction 213: c4h7 => c4h6 + h - const amrex::Real k_f = 120000000000000 * exp(-(24808.5816241727) * invT); - const amrex::Real qf = k_f * (sc[29]); + // reaction 158: ch3cho + h => ch3co + h2 + const amrex::Real k_f = 13400000 * exp(-(1660.61499715557) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[27] += qdot; - wdot[29] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[22] += qdot; + wdot[24] -= qdot; } { - // reaction 214: c4h6 + h => c4h7 - const amrex::Real k_f = 40000000 * exp(-(654.181665546136) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[27]); + // reaction 159: ch3co + h2 => ch3cho + h + const amrex::Real k_f = + 2096000 * exp((-0.01) * logT - (9908.33614969493) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[27] -= qdot; - wdot[29] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[22] -= qdot; + wdot[24] += qdot; } { - // reaction 215: c4h7 => c2h3 + c2h4 - const amrex::Real k_f = 100000000000 * exp(-(18619.0166347746) * invT); - const amrex::Real qf = k_f * (sc[29]); + // reaction 160: ch3cho + o => ch3co + oh + const amrex::Real k_f = 5940000 * exp(-(940.008731723216) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[19] += qdot; - wdot[29] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[22] += qdot; + wdot[24] -= qdot; } { - // reaction 216: c2h3 + c2h4 => c4h7 - const amrex::Real k_f = 50000 * exp(-(3522.51666063304) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[19]); + // reaction 161: ch3co + oh => ch3cho + o + const amrex::Real k_f = + 408000 * exp((-0.01) * logT - (8137.01348606232) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[19] -= qdot; - wdot[29] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[22] -= qdot; + wdot[24] += qdot; } { - // reaction 217: c4h6 + c4h8-1 => 2 c4h7 - const amrex::Real k_f = 2350000 * exp(-(23510.2826263965) * invT); - const amrex::Real qf = k_f * (sc[27] * sc[30]); + // reaction 162: ch3cho + ho2 => ch3co + h2o2 + const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[27] -= qdot; - wdot[29] += 2.000000 * qdot; - wdot[30] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[22] += qdot; + wdot[24] -= qdot; } { - // reaction 218: 2 c4h7 => c4h6 + c4h8-1 - const amrex::Real k_f = 1600000; - const amrex::Real qf = k_f * ((sc[29] * sc[29])); + // reaction 163: ch3co + h2o2 => ch3cho + ho2 + const amrex::Real k_f = + 12100000 * exp((-0.34) * logT - (6043.63215631468) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[27] += qdot; - wdot[29] -= 2.000000 * qdot; - wdot[30] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[22] -= qdot; + wdot[24] += qdot; } { - // reaction 219: c4h7 + ch3 => c4h6 + ch4 - const amrex::Real k_f = 8000000; - const amrex::Real qf = k_f * (sc[9] * sc[29]); + // reaction 164: ch3 + ch3cho => ch3co + ch4 + const amrex::Real k_f = + 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[9] -= qdot; wdot[10] += qdot; - wdot[27] += qdot; - wdot[29] -= qdot; + wdot[22] += qdot; + wdot[24] -= qdot; } { - // reaction 220: c4h6 + ch4 => c4h7 + ch3 - const amrex::Real k_f = 70500000 * exp(-(28824.2506172943) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[27]); + // reaction 165: ch3co + ch4 => ch3 + ch3cho + const amrex::Real k_f = + 10.66 * exp((1.77) * logT - (11463.2756470315) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[9] += qdot; wdot[10] -= qdot; - wdot[27] -= qdot; - wdot[29] += qdot; + wdot[22] -= qdot; + wdot[24] += qdot; } { - // reaction 221: c3h5-a + c4h7 => c3h6 + c4h6 - const amrex::Real k_f = 6310000; - const amrex::Real qf = k_f * (sc[29] * sc[47]); + // reaction 166: c3h5-a => c2h2 + ch3 + const amrex::Real k_f = + 2.397e+48 * exp((-9.9) * logT - (41304.0239292514) * invT); + const amrex::Real qf = k_f * (sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[26] += qdot; - wdot[27] += qdot; - wdot[29] -= qdot; + wdot[9] += qdot; + wdot[18] += qdot; wdot[47] -= qdot; } { - // reaction 222: c3h6 + c4h6 => c3h5-a + c4h7 - const amrex::Real k_f = 10000 * exp(-(25160.833290236) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[27]); + // reaction 167: c2h2 + ch3 => c3h5-a + const amrex::Real k_f = + 2.61e+40 * exp((-9.82) * logT - (18593.8558014844) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[26] -= qdot; - wdot[27] -= qdot; - wdot[29] += qdot; + wdot[9] -= qdot; + wdot[18] -= qdot; wdot[47] += qdot; } { - // reaction 223: c4h7 + o2 => c4h6 + ho2 - const amrex::Real k_f = 1000; - const amrex::Real qf = k_f * (sc[3] * sc[29]); + // reaction 168: c3h6 => c2h3 + ch3 + const amrex::Real k_f = + 2.73e+62 * exp((-13.28) * logT - (61996.2932271415) * invT); + const amrex::Real qf = k_f * (sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[27] += qdot; - wdot[29] -= qdot; + wdot[9] += qdot; + wdot[19] += qdot; + wdot[26] -= qdot; } { - // reaction 224: c4h6 + ho2 => c4h7 + o2 - const amrex::Real k_f = 100000 * exp(-(8554.68331868023) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[27]); + // reaction 169: c2h3 + ch3 => c3h6 + const amrex::Real k_f = + 4.712e+53 * exp((-13.19) * logT - (14865.0203078714) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[27] -= qdot; - wdot[29] += qdot; + wdot[9] -= qdot; + wdot[19] -= qdot; + wdot[26] += qdot; } { - // reaction 225: c4h7 + h => c4h6 + h2 - const amrex::Real k_f = 31600000; - const amrex::Real qf = k_f * (sc[0] * sc[29]); + // reaction 170: c2h2 + ch3 => c3h4-a + h + const amrex::Real k_f = + 67400000000000 * exp((-2.08) * logT - (15896.6144727711) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[27] += qdot; - wdot[29] -= qdot; + wdot[0] += qdot; + wdot[9] -= qdot; + wdot[18] -= qdot; + wdot[25] += qdot; } { - // reaction 226: c4h6 + h2 => c4h7 + h - const amrex::Real k_f = 10660000 * exp(-(28587.7387843661) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[27]); + // reaction 171: c3h4-a + h => c2h2 + ch3 + const amrex::Real k_f = + 11490000000 * exp((-0.7) * logT - (7945.79115305652) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[27] -= qdot; - wdot[29] += qdot; + wdot[0] -= qdot; + wdot[9] += qdot; + wdot[18] += qdot; + wdot[25] -= qdot; } { - // reaction 227: c2h5 + c4h7 => c2h6 + c4h6 - const amrex::Real k_f = 3980000; - const amrex::Real qf = k_f * (sc[17] * sc[29]); + // reaction 172: c3h6 => c3h5-a + h + const amrex::Real k_f = + 2.01e+61 * exp((-13.26) * logT - (59631.1748978593) * invT); + const amrex::Real qf = k_f * (sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[17] -= qdot; - wdot[27] += qdot; - wdot[29] -= qdot; + wdot[0] += qdot; + wdot[26] -= qdot; + wdot[47] += qdot; } { - // reaction 228: c2h6 + c4h6 => c2h5 + c4h7 - const amrex::Real k_f = 3211000 * exp(-(25080.3186237072) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[27]); + // reaction 173: c3h5-a + h => c3h6 + const amrex::Real k_f = + 4.887e+50 * exp((-12.25) * logT - (14130.3239757965) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] -= qdot; - wdot[17] += qdot; - wdot[27] -= qdot; - wdot[29] += qdot; + wdot[0] -= qdot; + wdot[26] += qdot; + wdot[47] -= qdot; } { - // reaction 229: c2h5 + c4h7 => c2h4 + c4h8-1 - const amrex::Real k_f = - 9.24 * exp((1.5) * logT - (-484.09443250414) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[29]); + // reaction 174: c3h6 + o => ch2co + ch3 + h + const amrex::Real k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[17] -= qdot; - wdot[29] -= qdot; - wdot[30] += qdot; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[20] += qdot; + wdot[26] -= qdot; } - - { - // reaction 230: c2h4 + c4h8-1 => c2h5 + c4h7 - const amrex::Real k_f = - 0.0007807 * exp((2.91) * logT - (25643.9212894085) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[30]); + + { + // reaction 175: ch2co + ch3 + h => c3h6 + o + const amrex::Real k_f = 1e-12; + const amrex::Real qf = k_f * (sc[0] * sc[9] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[17] += qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[9] -= qdot; + wdot[20] -= qdot; + wdot[26] += qdot; } { - // reaction 231: c2h3 + c4h7 => c2h4 + c4h6 - const amrex::Real k_f = 3980000; - const amrex::Real qf = k_f * (sc[19] * sc[29]); + // reaction 176: c3h6 + o => c2h5 + hco + const amrex::Real k_f = + 15.8 * exp((1.76) * logT - (-611.911465618539) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[19] -= qdot; - wdot[27] += qdot; - wdot[29] -= qdot; + wdot[2] -= qdot; + wdot[7] += qdot; + wdot[17] += qdot; + wdot[26] -= qdot; } { - // reaction 232: c2h4 + c4h6 => c2h3 + c4h7 - const amrex::Real k_f = 11570000 * exp(-(29040.6337835904) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[27]); + // reaction 177: c2h5 + hco => c3h6 + o + const amrex::Real k_f = + 0.1402 * exp((1.88) * logT - (13340.2738104831) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[19] += qdot; - wdot[27] -= qdot; - wdot[29] += qdot; + wdot[2] += qdot; + wdot[7] -= qdot; + wdot[17] -= qdot; + wdot[26] += qdot; } { - // reaction 233: c4h8-1 => c3h5-a + ch3 - const amrex::Real k_f = 5e+15 * exp(-(35728.3832721351) * invT); - const amrex::Real qf = k_f * (sc[30]); + // reaction 178: c3h6 + ho2 => c3h5-a + h2o2 + const amrex::Real k_f = 150000 * exp(-(7140.64448776897) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[30] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[26] -= qdot; wdot[47] += qdot; } { - // reaction 234: c3h5-a + ch3 => c4h8-1 - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[9] * sc[47]); + // reaction 179: c3h5-a + h2o2 => c3h6 + ho2 + const amrex::Real k_f = + 0.5867 * exp((1.33) * logT - (4910.89144158826) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[30] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[26] += qdot; wdot[47] -= qdot; } { - // reaction 235: c4h8-1 => c2h3 + c2h5 - const amrex::Real k_f = - 1e+19 * exp((-1) * logT - (48696.2767499227) * invT); - const amrex::Real qf = k_f * (sc[30]); + // reaction 180: c3h6 + oh => c3h5-a + h2o + const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[19] += qdot; - wdot[30] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[26] -= qdot; + wdot[47] += qdot; } { - // reaction 236: c2h3 + c2h5 => c4h8-1 - const amrex::Real k_f = 9000000; - const amrex::Real qf = k_f * (sc[17] * sc[19]); + // reaction 181: c3h5-a + h2o => c3h6 + oh + const amrex::Real k_f = + 6.194 * exp((2.01) * logT - (16042.5473058545) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[19] -= qdot; - wdot[30] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[26] += qdot; + wdot[47] -= qdot; } { - // reaction 237: c4h8-1 => c4h7 + h + // reaction 182: c4h6 => 2 c2h3 const amrex::Real k_f = - 4.107e+18 * exp((-1) * logT - (48988.1424160895) * invT); - const amrex::Real qf = k_f * (sc[30]); + 4.027e+19 * exp((-1) * logT - (49390.7157487332) * invT); + const amrex::Real qf = k_f * (sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[19] += 2.000000 * qdot; + wdot[27] -= qdot; } { - // reaction 238: c4h7 + h => c4h8-1 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[0] * sc[29]); + // reaction 183: 2 c2h3 => c4h6 + const amrex::Real k_f = 12600000; + const amrex::Real qf = k_f * ((sc[19] * sc[19])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[29] -= qdot; - wdot[30] += qdot; + wdot[19] -= 2.000000 * qdot; + wdot[27] += qdot; } { - // reaction 239: c4h8-1 + ch3 => c4h7 + ch4 - const amrex::Real k_f = 100000 * exp(-(3673.48166037445) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[30]); + // reaction 184: c4h6 + oh => c2h5 + ch2co + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[4] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[4] -= qdot; + wdot[17] += qdot; + wdot[20] += qdot; + wdot[27] -= qdot; } { - // reaction 240: c4h7 + ch4 => c4h8-1 + ch3 - const amrex::Real k_f = 600000 * exp(-(8987.44965127229) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[29]); + // reaction 185: c2h5 + ch2co => c4h6 + oh + const amrex::Real k_f = 3730000 * exp(-(15106.5643074577) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[29] -= qdot; - wdot[30] += qdot; + wdot[4] += qdot; + wdot[17] -= qdot; + wdot[20] -= qdot; + wdot[27] += qdot; } { - // reaction 241: c4h8-1 + h => c4h7 + h2 - const amrex::Real k_f = 50000000 * exp(-(1962.54499663841) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[30]); + // reaction 186: c4h6 + oh => c3h5-a + ch2o + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[4] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[4] -= qdot; + wdot[13] += qdot; + wdot[27] -= qdot; + wdot[47] += qdot; } { - // reaction 242: c4h7 + h2 => c4h8-1 + h - const amrex::Real k_f = 40000000 * exp(-(12681.0599782789) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[29]); + // reaction 187: c3h5-a + ch2o => c4h6 + oh + const amrex::Real k_f = 3.501 * exp(-(35758.5762720834) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[29] -= qdot; - wdot[30] += qdot; + wdot[4] += qdot; + wdot[13] -= qdot; + wdot[27] += qdot; + wdot[47] -= qdot; } { - // reaction 243: c4h8-1 + oh => c4h7 + h2o - const amrex::Real k_f = 22500000 * exp(-(1115.63134808906) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[30]); + // reaction 188: c4h6 + oh => c2h3 + ch3cho + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[4] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; - wdot[5] += qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[19] += qdot; + wdot[24] += qdot; + wdot[27] -= qdot; } { - // reaction 244: c4h7 + h2o => c4h8-1 + oh - const amrex::Real k_f = 4772000 * exp(-(13320.1451438509) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[29]); + // reaction 189: c2h3 + ch3cho => c4h6 + oh + const amrex::Real k_f = 543700 * exp(-(9334.66915067755) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[29] -= qdot; - wdot[30] += qdot; + wdot[19] -= qdot; + wdot[24] -= qdot; + wdot[27] += qdot; } { - // reaction 245: c3h5-a + c4h8-1 => c3h6 + c4h7 - const amrex::Real k_f = 79000 * exp(-(6239.88665597852) * invT); - const amrex::Real qf = k_f * (sc[30] * sc[47]); + // reaction 190: c4h6 + o => c2h4 + ch2co + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[2] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[26] += qdot; - wdot[29] += qdot; - wdot[30] -= qdot; - wdot[47] -= qdot; + wdot[2] -= qdot; + wdot[16] += qdot; + wdot[20] += qdot; + wdot[27] -= qdot; } { - // reaction 246: c3h6 + c4h7 => c3h5-a + c4h8-1 - const amrex::Real k_f = 100000 * exp(-(8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[29]); + // reaction 191: c2h4 + ch2co => c4h6 + o + const amrex::Real k_f = 637700 * exp(-(47473.4602520173) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[26] -= qdot; - wdot[29] -= qdot; - wdot[30] += qdot; - wdot[47] += qdot; + wdot[2] += qdot; + wdot[16] -= qdot; + wdot[20] -= qdot; + wdot[27] += qdot; } { - // reaction 247: c4h8-1 + ho2 => c4h7 + h2o2 - const amrex::Real k_f = 1400000 * exp(-(7497.92832049032) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[30]); + // reaction 192: c4h6 + o => c3h4-a + ch2o + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[2] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[2] -= qdot; + wdot[13] += qdot; + wdot[25] += qdot; + wdot[27] -= qdot; } { - // reaction 248: c4h7 + h2o2 => c4h8-1 + ho2 - const amrex::Real k_f = 316000 * exp(-(6541.81665546136) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[29]); + // reaction 193: c3h4-a + ch2o => c4h6 + o + const amrex::Real k_f = 1075000 * exp(-(39779.2774318631) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[29] -= qdot; - wdot[30] += qdot; + wdot[2] += qdot; + wdot[13] -= qdot; + wdot[25] -= qdot; + wdot[27] += qdot; } { - // reaction 249: c4h8-1 + o2 => c4h7 + ho2 - const amrex::Real k_f = 27000000 * exp(-(16706.7933047167) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[30]); + // reaction 194: c2h4 + o2 => c2h3 + ho2 + const amrex::Real k_f = 40000000 * exp(-(29287.2099498347) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; wdot[11] += qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[16] -= qdot; + wdot[19] += qdot; } { - // reaction 250: c4h7 + ho2 => c4h8-1 + o2 - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[11] * sc[29]); + // reaction 195: c2h3 + ho2 => c2h4 + o2 + const amrex::Real k_f = + 49390000 * exp((-0.5) * logT - (688.400398820856) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; wdot[11] -= qdot; - wdot[29] -= qdot; - wdot[30] += qdot; + wdot[16] += qdot; + wdot[19] -= qdot; } { - // reaction 251: pc4h9 => c2h4 + c2h5 + // reaction 198: nc3h7 => c2h4 + ch3 const amrex::Real k_f = - 7.497e+17 * exp((-1.41) * logT - (14885.1489745036) * invT); - const amrex::Real qf = k_f * (sc[31]); + 228400000000000 * exp((-0.55) * logT - (14291.353308854) * invT); + const amrex::Real qf = k_f * (sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[9] += qdot; wdot[16] += qdot; - wdot[17] += qdot; - wdot[31] -= qdot; + wdot[28] -= qdot; } { - // reaction 252: c2h4 + c2h5 => pc4h9 - const amrex::Real k_f = 330000 * exp(-(3623.15999379398) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[17]); + // reaction 199: c2h4 + ch3 => nc3h7 + const amrex::Real k_f = 410000 * exp(-(3625.1728604572) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; wdot[16] -= qdot; - wdot[17] -= qdot; - wdot[31] += qdot; + wdot[28] += qdot; } { - // reaction 253: pc4h9 => c4h8-1 + h + // reaction 200: nc3h7 => c3h6 + h const amrex::Real k_f = - 1.159e+17 * exp((-1.17) * logT - (19202.7479671081) * invT); - const amrex::Real qf = k_f * (sc[31]); + 2.667e+15 * exp((-0.64) * logT - (18528.4376349298) * invT); + const amrex::Real qf = k_f * (sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[30] += qdot; - wdot[31] -= qdot; + wdot[26] += qdot; + wdot[28] -= qdot; } { - // reaction 254: c4h8-1 + h => pc4h9 - const amrex::Real k_f = 10000000 * exp(-(1459.32833083369) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[30]); + // reaction 201: c3h6 + h => nc3h7 + const amrex::Real k_f = 10000000 * exp(-(1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[30] -= qdot; - wdot[31] += qdot; + wdot[26] -= qdot; + wdot[28] += qdot; } { - // reaction 255: o2 + pc4h9 => c4h8-1 + ho2 - const amrex::Real k_f = 3e-25 * exp(-(1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[31]); + // reaction 202: nc3h7 + o2 => c3h6 + ho2 + const amrex::Real k_f = 300000 * exp(-(1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; wdot[11] += qdot; - wdot[30] += qdot; - wdot[31] -= qdot; + wdot[26] += qdot; + wdot[28] -= qdot; } { - // reaction 256: c4h8-1 + ho2 => o2 + pc4h9 - const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[30]); + // reaction 203: c3h6 + ho2 => nc3h7 + o2 + const amrex::Real k_f = 200000 * exp(-(8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; wdot[11] -= qdot; - wdot[30] -= qdot; - wdot[31] += qdot; + wdot[26] -= qdot; + wdot[28] += qdot; } { - // reaction 257: ch3coch2 => ch2co + ch3 - const amrex::Real k_f = 100000000000000 * exp(-(15599.7166399463) * invT); - const amrex::Real qf = k_f * (sc[32]); + // reaction 204: c3h6 + o => c3h5-a + oh + const amrex::Real k_f = + 524000 * exp((0.7) * logT - (2960.92686159497) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[20] += qdot; - wdot[32] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[26] -= qdot; + wdot[47] += qdot; } { - // reaction 258: ch2co + ch3 => ch3coch2 - const amrex::Real k_f = 100000 * exp(-(3019.29999482832) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[20]); + // reaction 205: c3h5-a + oh => c3h6 + o + const amrex::Real k_f = + 105500 * exp((0.71) * logT - (10476.9709820543) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[20] -= qdot; - wdot[32] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[26] += qdot; + wdot[47] -= qdot; } { - // reaction 259: c2h5co => c2h5 + co + // reaction 206: c3h6 + h => c3h5-a + h2 const amrex::Real k_f = - 1.834e+15 * exp((-0.73) * logT - (6496.52715553893) * invT); - const amrex::Real qf = k_f * (sc[34]); + 0.173 * exp((2.5) * logT - (1254.01593118536) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[17] += qdot; - wdot[34] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[26] -= qdot; + wdot[47] += qdot; } { - // reaction 260: c2h5 + co => c2h5co - const amrex::Real k_f = 151000 * exp(-(2420.4721625207) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[17]); + // reaction 207: c3h5-a + h2 => c3h6 + h + const amrex::Real k_f = + 0.07933 * exp((2.51) * logT - (9822.78931650813) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[17] -= qdot; - wdot[34] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[26] += qdot; + wdot[47] -= qdot; } { - // reaction 261: c2h5cho + h => c2h5co + h2 - const amrex::Real k_f = 40000000 * exp(-(2113.50999637982) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[33]); + // reaction 208: c3h6 + h => c2h4 + ch3 + const amrex::Real k_f = + 4.83e+27 * exp((-5.81) * logT - (9309.50831738731) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[33] -= qdot; - wdot[34] += qdot; + wdot[9] += qdot; + wdot[16] += qdot; + wdot[26] -= qdot; } { - // reaction 262: c2h5co + h2 => c2h5cho + h - const amrex::Real k_f = 5854000 * exp(-(10361.2311489192) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[34]); + // reaction 209: c2h4 + ch3 => c3h6 + h + const amrex::Real k_f = + 2.313e+27 * exp((-5.9) * logT - (15911.7109727452) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[1] -= qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[9] -= qdot; + wdot[16] -= qdot; + wdot[26] += qdot; } { - // reaction 263: c2h5cho + o => c2h5co + oh - const amrex::Real k_f = 5000000 * exp(-(900.757831790448) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[33]); + // reaction 210: c5h9 => c2h4 + c3h5-a + const amrex::Real k_f = 25000000000000 * exp(-(22644.7499612124) * invT); + const amrex::Real qf = k_f * (sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[33] -= qdot; - wdot[34] += qdot; + wdot[16] += qdot; + wdot[35] -= qdot; + wdot[47] += qdot; } { - // reaction 264: c2h5co + oh => c2h5cho + o - const amrex::Real k_f = 321400 * exp(-(8091.72398613989) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[34]); + // reaction 211: c5h9 => c4h6 + ch3 + const amrex::Real k_f = + 1.339e+15 * exp((-0.52) * logT - (19283.2626336369) * invT); + const amrex::Real qf = k_f * (sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[9] += qdot; + wdot[27] += qdot; + wdot[35] -= qdot; } { - // reaction 265: c2h5cho + oh => c2h5co + h2o - const amrex::Real k_f = - 26900 * exp((0.76) * logT - (-171.093666373605) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[33]); + // reaction 212: c4h6 + ch3 => c5h9 + const amrex::Real k_f = 175000 * exp(-(3824.44666011587) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[33] -= qdot; - wdot[34] += qdot; + wdot[9] -= qdot; + wdot[27] -= qdot; + wdot[35] += qdot; } { - // reaction 266: c2h5co + h2o => c2h5cho + oh - const amrex::Real k_f = - 17050 * exp((0.76) * logT - (15700.3599731073) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[34]); + // reaction 213: c4h7 => c4h6 + h + const amrex::Real k_f = 120000000000000 * exp(-(24808.5816241727) * invT); + const amrex::Real qf = k_f * (sc[29]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[27] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 214: c4h6 + h => c4h7 + const amrex::Real k_f = 40000000 * exp(-(654.181665546136) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[27]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[27] -= qdot; + wdot[29] += qdot; + } + + { + // reaction 215: c4h7 => c2h3 + c2h4 + const amrex::Real k_f = 100000000000 * exp(-(18619.0166347746) * invT); + const amrex::Real qf = k_f * (sc[29]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[16] += qdot; + wdot[19] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 216: c2h3 + c2h4 => c4h7 + const amrex::Real k_f = 50000 * exp(-(3522.51666063304) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[19]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[16] -= qdot; + wdot[19] -= qdot; + wdot[29] += qdot; + } + + { + // reaction 217: c4h6 + c4h8-1 => 2 c4h7 + const amrex::Real k_f = 2350000 * exp(-(23510.2826263965) * invT); + const amrex::Real qf = k_f * (sc[27] * sc[30]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[27] -= qdot; + wdot[29] += 2.000000 * qdot; + wdot[30] -= qdot; + } + + { + // reaction 218: 2 c4h7 => c4h6 + c4h8-1 + const amrex::Real k_f = 1600000; + const amrex::Real qf = k_f * ((sc[29] * sc[29])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[27] += qdot; + wdot[29] -= 2.000000 * qdot; + wdot[30] += qdot; } { - // reaction 267: c2h5cho + ch3 => c2h5co + ch4 - const amrex::Real k_f = - 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[33]); + // reaction 219: c4h7 + ch3 => c4h6 + ch4 + const amrex::Real k_f = 8000000; + const amrex::Real qf = k_f * (sc[9] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[9] -= qdot; wdot[10] += qdot; - wdot[33] -= qdot; - wdot[34] += qdot; + wdot[27] += qdot; + wdot[29] -= qdot; } { - // reaction 268: c2h5co + ch4 => c2h5cho + ch3 - const amrex::Real k_f = - 9.972 * exp((1.78) * logT - (11463.2756470315) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[34]); + // reaction 220: c4h6 + ch4 => c4h7 + ch3 + const amrex::Real k_f = 70500000 * exp(-(28824.2506172943) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[9] += qdot; wdot[10] -= qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[27] -= qdot; + wdot[29] += qdot; } { - // reaction 269: c2h5cho + ho2 => c2h5co + h2o2 - const amrex::Real k_f = 2800000 * exp(-(6843.74665494419) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[33]); + // reaction 221: c3h5-a + c4h7 => c3h6 + c4h6 + const amrex::Real k_f = 6310000; + const amrex::Real qf = k_f * (sc[29] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[33] -= qdot; - wdot[34] += qdot; + wdot[26] += qdot; + wdot[27] += qdot; + wdot[29] -= qdot; + wdot[47] -= qdot; } { - // reaction 270: c2h5co + h2o2 => c2h5cho + ho2 - const amrex::Real k_f = - 10530000 * exp((-0.33) * logT - (6884.00398820857) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[34]); + // reaction 222: c3h6 + c4h6 => c3h5-a + c4h7 + const amrex::Real k_f = 10000 * exp(-(25160.833290236) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[27]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[26] -= qdot; + wdot[27] -= qdot; + wdot[29] += qdot; + wdot[47] += qdot; + } + + { + // reaction 223: c4h7 + o2 => c4h6 + ho2 + const amrex::Real k_f = 1000; + const amrex::Real qf = k_f * (sc[3] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[11] += qdot; - wdot[12] -= qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[27] += qdot; + wdot[29] -= qdot; } { - // reaction 271: c2h5 + c2h5cho => c2h5co + c2h6 - const amrex::Real k_f = 1000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[33]); + // reaction 224: c4h6 + ho2 => c4h7 + o2 + const amrex::Real k_f = 100000 * exp(-(8554.68331868023) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[17] -= qdot; - wdot[33] -= qdot; - wdot[34] += qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[27] -= qdot; + wdot[29] += qdot; } { - // reaction 272: c2h5co + c2h6 => c2h5 + c2h5cho - const amrex::Real k_f = - 598400000 * exp((-0.57) * logT - (10416.5849821577) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[34]); + // reaction 225: c4h7 + h => c4h6 + h2 + const amrex::Real k_f = 31600000; + const amrex::Real qf = k_f * (sc[0] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] -= qdot; - wdot[17] += qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[27] += qdot; + wdot[29] -= qdot; } { - // reaction 273: c2h5cho => c2h5 + hco - const amrex::Real k_f = - 9.85e+18 * exp((-0.73) * logT - (41117.8337629036) * invT); - const amrex::Real qf = k_f * (sc[33]); + // reaction 226: c4h6 + h2 => c4h7 + h + const amrex::Real k_f = 10660000 * exp(-(28587.7387843661) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[7] += qdot; - wdot[17] += qdot; - wdot[33] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[27] -= qdot; + wdot[29] += qdot; } { - // reaction 274: c2h5 + hco => c2h5cho - const amrex::Real k_f = 18100000; - const amrex::Real qf = k_f * (sc[7] * sc[17]); + // reaction 227: c2h5 + c4h7 => c2h6 + c4h6 + const amrex::Real k_f = 3980000; + const amrex::Real qf = k_f * (sc[17] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[7] -= qdot; + wdot[15] += qdot; wdot[17] -= qdot; - wdot[33] += qdot; + wdot[27] += qdot; + wdot[29] -= qdot; } { - // reaction 275: c2h5cho + o2 => c2h5co + ho2 - const amrex::Real k_f = 10050000 * exp(-(20480.9182982521) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[33]); + // reaction 228: c2h6 + c4h6 => c2h5 + c4h7 + const amrex::Real k_f = 3211000 * exp(-(25080.3186237072) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[33] -= qdot; - wdot[34] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + wdot[27] -= qdot; + wdot[29] += qdot; } { - // reaction 276: c2h5co + ho2 => c2h5cho + o2 + // reaction 229: c2h5 + c4h7 => c2h4 + c4h8-1 const amrex::Real k_f = - 26720 * exp((0.33) * logT - (-199.273799658669) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[34]); + 9.24 * exp((1.5) * logT - (-484.09443250414) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; } { - // reaction 277: c2h3 + c2h5cho => c2h4 + c2h5co - const amrex::Real k_f = 1700000 * exp(-(4247.14865939183) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[33]); + // reaction 230: c2h4 + c4h8-1 => c2h5 + c4h7 + const amrex::Real k_f = + 0.0007807 * exp((2.91) * logT - (25643.9212894085) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[30]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[16] -= qdot; + wdot[17] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; + } + + { + // reaction 231: c2h3 + c4h7 => c2h4 + c4h6 + const amrex::Real k_f = 3980000; + const amrex::Real qf = k_f * (sc[19] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[16] += qdot; wdot[19] -= qdot; - wdot[33] -= qdot; - wdot[34] += qdot; + wdot[27] += qdot; + wdot[29] -= qdot; } { - // reaction 278: c2h4 + c2h5co => c2h3 + c2h5cho - const amrex::Real k_f = - 3661 * exp((0.83) * logT - (12167.7789791581) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[34]); + // reaction 232: c2h4 + c4h6 => c2h3 + c4h7 + const amrex::Real k_f = 11570000 * exp(-(29040.6337835904) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[16] -= qdot; wdot[19] += qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[27] -= qdot; + wdot[29] += qdot; } { - // reaction 279: c2h5cho + c3h5-a => c2h5co + c3h6 - const amrex::Real k_f = 1700000 * exp(-(4247.14865939183) * invT); - const amrex::Real qf = k_f * (sc[33] * sc[47]); + // reaction 233: c4h8-1 => c3h5-a + ch3 + const amrex::Real k_f = 5e+15 * exp(-(35728.3832721351) * invT); + const amrex::Real qf = k_f * (sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[26] += qdot; - wdot[33] -= qdot; - wdot[34] += qdot; - wdot[47] -= qdot; + wdot[9] += qdot; + wdot[30] -= qdot; + wdot[47] += qdot; } { - // reaction 280: c2h5co + c3h6 => c2h5cho + c3h5-a - const amrex::Real k_f = 10000000 * exp(-(14090.0666425322) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[34]); + // reaction 234: c3h5-a + ch3 => c4h8-1 + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[9] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[26] -= qdot; - wdot[33] += qdot; - wdot[34] -= qdot; - wdot[47] += qdot; + wdot[9] -= qdot; + wdot[30] += qdot; + wdot[47] -= qdot; } { - // reaction 281: c5h10-1 => c2h5 + c3h5-a + // reaction 235: c4h8-1 => c2h3 + c2h5 const amrex::Real k_f = - 9.173e+20 * exp((-1.63) * logT - (37233.0011028912) * invT); - const amrex::Real qf = k_f * (sc[36]); + 1e+19 * exp((-1) * logT - (48696.2767499227) * invT); + const amrex::Real qf = k_f * (sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[17] += qdot; - wdot[36] -= qdot; - wdot[47] += qdot; + wdot[19] += qdot; + wdot[30] -= qdot; } { - // reaction 282: c2h5 + c3h5-a => c5h10-1 - const amrex::Real k_f = 4000000 * exp(-(-299.917132819613) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[47]); + // reaction 236: c2h3 + c2h5 => c4h8-1 + const amrex::Real k_f = 9000000; + const amrex::Real qf = k_f * (sc[17] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[17] -= qdot; - wdot[36] += qdot; - wdot[47] -= qdot; + wdot[19] -= qdot; + wdot[30] += qdot; } { - // reaction 283: c5h10-1 + h => c5h9 + h2 - const amrex::Real k_f = 28000000 * exp(-(2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[36]); + // reaction 237: c4h8-1 => c4h7 + h + const amrex::Real k_f = + 4.107e+18 * exp((-1) * logT - (48988.1424160895) * invT); + const amrex::Real qf = k_f * (sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[0] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; } { - // reaction 284: c5h9 + h2 => c5h10-1 + h - const amrex::Real k_f = 1000000 * exp(-(7045.03332126608) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[35]); + // reaction 238: c4h7 + h => c4h8-1 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[0] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[35] -= qdot; - wdot[36] += qdot; + wdot[0] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; } { - // reaction 285: c5h10-1 + o => c5h9 + oh - const amrex::Real k_f = - 0.254 * exp((2.56) * logT - (-568.634832359333) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[36]); + // reaction 239: c4h8-1 + ch3 => c4h7 + ch4 + const amrex::Real k_f = 100000 * exp(-(3673.48166037445) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; } { - // reaction 286: c5h9 + oh => c5h10-1 + o - const amrex::Real k_f = 700000 * exp(-(15046.1783075611) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[35]); + // reaction 240: c4h7 + ch4 => c4h8-1 + ch3 + const amrex::Real k_f = 600000 * exp(-(8987.44965127229) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[35] -= qdot; - wdot[36] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; } { - // reaction 287: c5h10-1 + o => hco + pc4h9 - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[2] * sc[36]); + // reaction 241: c4h8-1 + h => c4h7 + h2 + const amrex::Real k_f = 50000000 * exp(-(1962.54499663841) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[7] += qdot; - wdot[31] += qdot; - wdot[36] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; } { - // reaction 288: c5h10-1 + o => ch3co + nc3h7 - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[2] * sc[36]); + // reaction 242: c4h7 + h2 => c4h8-1 + h + const amrex::Real k_f = 40000000 * exp(-(12681.0599782789) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[22] += qdot; - wdot[28] += qdot; - wdot[36] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; } { - // reaction 289: c5h10-1 + oh => c5h9 + h2o - const amrex::Real k_f = 5.12 * exp((2) * logT - (-149.958566409806) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[36]); + // reaction 243: c4h8-1 + oh => c4h7 + h2o + const amrex::Real k_f = 22500000 * exp(-(1115.63134808906) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[5] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[29] += qdot; + wdot[30] -= qdot; } { - // reaction 290: c5h9 + h2o => c5h10-1 + oh - const amrex::Real k_f = - 20.6 * exp((2.16) * logT - (17597.486803191) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[35]); + // reaction 244: c4h7 + h2o => c4h8-1 + oh + const amrex::Real k_f = 4772000 * exp(-(13320.1451438509) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; wdot[5] -= qdot; - wdot[35] -= qdot; - wdot[36] += qdot; - } - - { - // reaction 291: c5h10-1 + oh => ch2o + pc4h9 - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[4] * sc[36]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[13] += qdot; - wdot[31] += qdot; - wdot[36] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; } { - // reaction 292: c5h10-1 + oh => ch3cho + nc3h7 - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[4] * sc[36]); + // reaction 245: c3h5-a + c4h8-1 => c3h6 + c4h7 + const amrex::Real k_f = 79000 * exp(-(6239.88665597852) * invT); + const amrex::Real qf = k_f * (sc[30] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[24] += qdot; - wdot[28] += qdot; - wdot[36] -= qdot; + wdot[26] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; + wdot[47] -= qdot; } { - // reaction 293: c5h10-1 + ch3 => c5h9 + ch4 - const amrex::Real k_f = 100000 * exp(-(3673.48166037445) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[36]); + // reaction 246: c3h6 + c4h7 => c3h5-a + c4h8-1 + const amrex::Real k_f = 100000 * exp(-(8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[26] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; + wdot[47] += qdot; } { - // reaction 294: c5h9 + ch4 => c5h10-1 + ch3 - const amrex::Real k_f = 600000 * exp(-(9007.57831790448) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[35]); + // reaction 247: c4h8-1 + ho2 => c4h7 + h2o2 + const amrex::Real k_f = 1400000 * exp(-(7497.92832049032) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[35] -= qdot; - wdot[36] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; } { - // reaction 295: h + h2o2 => h2 + ho2 - const amrex::Real k_f = 48200000 * exp(-(4000.57249314752) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[12]); + // reaction 248: c4h7 + h2o2 => c4h8-1 + ho2 + const amrex::Real k_f = 316000 * exp(-(6541.81665546136) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; wdot[11] += qdot; wdot[12] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; } { - // reaction 296: h2 + ho2 => h + h2o2 - const amrex::Real k_f = - 1875000 * exp((0.33) * logT - (12208.0363124225) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[11]); + // reaction 249: c4h8-1 + o2 => c4h7 + ho2 + const amrex::Real k_f = 27000000 * exp(-(16706.7933047167) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[11] -= qdot; - wdot[12] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; } { - // reaction 297: hco + o => co2 + h - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[7]); + // reaction 250: c4h7 + ho2 => c4h8-1 + o2 + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[11] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[7] -= qdot; - wdot[8] += qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; } { - // reaction 298: co2 + h => hco + o - const amrex::Real k_f = 9677000000 * exp(-(55454.4765716801) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[8]); + // reaction 251: pc4h9 => c2h4 + c2h5 + const amrex::Real k_f = + 7.497e+17 * exp((-1.41) * logT - (14885.1489745036) * invT); + const amrex::Real qf = k_f * (sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[7] += qdot; - wdot[8] -= qdot; + wdot[16] += qdot; + wdot[17] += qdot; + wdot[31] -= qdot; } { - // reaction 299: ch3co + h => ch2co + h2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[0] * sc[22]); + // reaction 252: c2h4 + c2h5 => pc4h9 + const amrex::Real k_f = 330000 * exp(-(3623.15999379398) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[20] += qdot; - wdot[22] -= qdot; + wdot[16] -= qdot; + wdot[17] -= qdot; + wdot[31] += qdot; } { - // reaction 300: ch2co + h2 => ch3co + h + // reaction 253: pc4h9 => c4h8-1 + h const amrex::Real k_f = - 562600000000 * exp((-1.13) * logT - (32054.9016117606) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[20]); + 1.159e+17 * exp((-1.17) * logT - (19202.7479671081) * invT); + const amrex::Real qf = k_f * (sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[1] -= qdot; - wdot[20] -= qdot; - wdot[22] += qdot; + wdot[30] += qdot; + wdot[31] -= qdot; } { - // reaction 301: ch3co + o => ch2co + oh - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[2] * sc[22]); + // reaction 254: c4h8-1 + h => pc4h9 + const amrex::Real k_f = 10000000 * exp(-(1459.32833083369) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[20] += qdot; - wdot[22] -= qdot; + wdot[0] -= qdot; + wdot[30] -= qdot; + wdot[31] += qdot; } { - // reaction 302: ch2co + oh => ch3co + o - const amrex::Real k_f = - 5951000000000 * exp((-1.13) * logT - (60738.2515626297) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); + // reaction 255: o2 + pc4h9 => c4h8-1 + ho2 + const amrex::Real k_f = 3e-25 * exp(-(1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[20] -= qdot; - wdot[22] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[30] += qdot; + wdot[31] -= qdot; } { - // reaction 303: ch3 + ch3co => ch2co + ch4 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[9] * sc[22]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[20] += qdot; - wdot[22] -= qdot; + // reaction 256: c4h8-1 + ho2 => o2 + pc4h9 + const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[30]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[30] -= qdot; + wdot[31] += qdot; } { - // reaction 304: ch2co + ch4 => ch3 + ch3co - const amrex::Real k_f = - 819700000000 * exp((-0.67) * logT - (40171.7864311908) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[20]); + // reaction 257: ch3coch2 => ch2co + ch3 + const amrex::Real k_f = 100000000000000 * exp(-(15599.7166399463) * invT); + const amrex::Real qf = k_f * (sc[32]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[9] += qdot; - wdot[10] -= qdot; - wdot[20] -= qdot; - wdot[22] += qdot; + wdot[20] += qdot; + wdot[32] -= qdot; } { - // reaction 305: c2h4 + o => ch2cho + h - const amrex::Real k_f = - 3.39 * exp((1.88) * logT - (90.0757831790448) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[16]); + // reaction 258: ch2co + ch3 => ch3coch2 + const amrex::Real k_f = 100000 * exp(-(3019.29999482832) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[16] -= qdot; - wdot[23] += qdot; + wdot[9] -= qdot; + wdot[20] -= qdot; + wdot[32] += qdot; } { - // reaction 306: ch2cho + h => c2h4 + o + // reaction 259: c2h5co => c2h5 + co const amrex::Real k_f = - 9.481 * exp((1.79) * logT - (8076.62748616575) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[23]); + 1.834e+15 * exp((-0.73) * logT - (6496.52715553893) * invT); + const amrex::Real qf = k_f * (sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[16] += qdot; - wdot[23] -= qdot; + wdot[6] += qdot; + wdot[17] += qdot; + wdot[34] -= qdot; } { - // reaction 307: c2h5 + o => ch3cho + h - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[2] * sc[17]); + // reaction 260: c2h5 + co => c2h5co + const amrex::Real k_f = 151000 * exp(-(2420.4721625207) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; + wdot[6] -= qdot; wdot[17] -= qdot; - wdot[24] += qdot; + wdot[34] += qdot; } { - // reaction 308: ch3cho + h => c2h5 + o - const amrex::Real k_f = - 550500000 * exp((0.11) * logT - (37434.2877692131) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[24]); + // reaction 261: c2h5cho + h => c2h5co + h2 + const amrex::Real k_f = 40000000 * exp(-(2113.50999637982) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[2] += qdot; - wdot[17] += qdot; - wdot[24] -= qdot; + wdot[1] += qdot; + wdot[33] -= qdot; + wdot[34] += qdot; } { - // reaction 309: c2h3 + c2h4 => c4h6 + h - const amrex::Real k_f = 500000 * exp(-(3673.48166037445) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[19]); + // reaction 262: c2h5co + h2 => c2h5cho + h + const amrex::Real k_f = 5854000 * exp(-(10361.2311489192) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[16] -= qdot; - wdot[19] -= qdot; - wdot[27] += qdot; + wdot[1] -= qdot; + wdot[33] += qdot; + wdot[34] -= qdot; } { - // reaction 310: c4h6 + h => c2h3 + c2h4 - const amrex::Real k_f = 10000000 * exp(-(2365.11832928218) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[27]); + // reaction 263: c2h5cho + o => c2h5co + oh + const amrex::Real k_f = 5000000 * exp(-(900.757831790448) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[16] += qdot; - wdot[19] += qdot; - wdot[27] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[33] -= qdot; + wdot[34] += qdot; } { - // reaction 313: c2h5o + o2 => ch3cho + ho2 - const amrex::Real k_f = 42800 * exp(-(552.028682387778) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[37]); + // reaction 264: c2h5co + oh => c2h5cho + o + const amrex::Real k_f = 321400 * exp(-(8091.72398613989) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[24] += qdot; - wdot[37] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[33] += qdot; + wdot[34] -= qdot; } { - // reaction 314: ch3cho + ho2 => c2h5o + o2 + // reaction 265: c2h5cho + oh => c2h5co + h2o const amrex::Real k_f = - 387.2 * exp((0.44) * logT - (16042.5473058545) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[24]); + 26900 * exp((0.76) * logT - (-171.093666373605) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[24] -= qdot; - wdot[37] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[33] -= qdot; + wdot[34] += qdot; } { - // reaction 315: h2o2 + o2 => 2 ho2 + // reaction 266: c2h5co + h2o => c2h5cho + oh const amrex::Real k_f = - 183900000 * exp((-0.66) * logT - (19897.1869659186) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[12]); + 17050 * exp((0.76) * logT - (15700.3599731073) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += 2.000000 * qdot; - wdot[12] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[33] += qdot; + wdot[34] -= qdot; } { - // reaction 316: 2 ho2 => h2o2 + o2 - const amrex::Real k_f = 130000 * exp(-(-819.739948595888) * invT); - const amrex::Real qf = k_f * ((sc[11] * sc[11])); + // reaction 267: c2h5cho + ch3 => c2h5co + ch4 + const amrex::Real k_f = + 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= 2.000000 * qdot; - wdot[12] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[33] -= qdot; + wdot[34] += qdot; } { - // reaction 317: c2h3 + o2 => ch2cho + o + // reaction 268: c2h5co + ch4 => c2h5cho + ch3 const amrex::Real k_f = - 350000000 * exp((-0.61) * logT - (2646.91966213283) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[19]); + 9.972 * exp((1.78) * logT - (11463.2756470315) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[19] -= qdot; - wdot[23] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[33] += qdot; + wdot[34] -= qdot; } { - // reaction 318: ch2cho + o => c2h3 + o2 - const amrex::Real k_f = - 2589000 * exp((0.12) * logT - (3250.27644443268) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[23]); + // reaction 269: c2h5cho + ho2 => c2h5co + h2o2 + const amrex::Real k_f = 2800000 * exp(-(6843.74665494419) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[19] += qdot; - wdot[23] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[33] -= qdot; + wdot[34] += qdot; } { - // reaction 321: ch3o2h => ch3o + oh - const amrex::Real k_f = 631000000000000 * exp(-(21286.0649635396) * invT); - const amrex::Real qf = k_f * (sc[39]); + // reaction 270: c2h5co + h2o2 => c2h5cho + ho2 + const amrex::Real k_f = + 10530000 * exp((-0.33) * logT - (6884.00398820857) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[14] += qdot; - wdot[39] -= qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[33] += qdot; + wdot[34] -= qdot; } { - // reaction 322: ch3o + oh => ch3o2h - const amrex::Real k_f = - 116600 * exp((0.6) * logT - (-891.196715140159) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[14]); + // reaction 271: c2h5 + c2h5cho => c2h5co + c2h6 + const amrex::Real k_f = 1000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[14] -= qdot; - wdot[39] += qdot; + wdot[15] += qdot; + wdot[17] -= qdot; + wdot[33] -= qdot; + wdot[34] += qdot; } { - // reaction 323: c3h2 + o2 => co + h + hcco - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[3] * sc[49]); + // reaction 272: c2h5co + c2h6 => c2h5 + c2h5cho + const amrex::Real k_f = + 598400000 * exp((-0.57) * logT - (10416.5849821577) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[21] += qdot; - wdot[49] -= qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; } { - // reaction 324: ch2o + ch3o2 => ch3o2h + hco - const amrex::Real k_f = 1990000 * exp(-(5867.50632328303) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[38]); + // reaction 273: c2h5cho => c2h5 + hco + const amrex::Real k_f = + 9.85e+18 * exp((-0.73) * logT - (41117.8337629036) * invT); + const amrex::Real qf = k_f * (sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[7] += qdot; - wdot[13] -= qdot; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[17] += qdot; + wdot[33] -= qdot; } { - // reaction 325: ch3o2h + hco => ch2o + ch3o2 - const amrex::Real k_f = - 8504000 * exp((-0.5) * logT - (3527.04561062528) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[39]); + // reaction 274: c2h5 + hco => c2h5cho + const amrex::Real k_f = 18100000; + const amrex::Real qf = k_f * (sc[7] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[7] -= qdot; - wdot[13] += qdot; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[17] -= qdot; + wdot[33] += qdot; + } + + { + // reaction 275: c2h5cho + o2 => c2h5co + ho2 + const amrex::Real k_f = 10050000 * exp(-(20480.9182982521) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[33]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[33] -= qdot; + wdot[34] += qdot; } { - // reaction 326: c2h4 + ch3o2 => c2h3 + ch3o2h - const amrex::Real k_f = 2230000 * exp(-(8650.29448518313) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[38]); + // reaction 276: c2h5co + ho2 => c2h5cho + o2 + const amrex::Real k_f = + 26720 * exp((0.33) * logT - (-199.273799658669) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[19] += qdot; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[33] += qdot; + wdot[34] -= qdot; } { - // reaction 327: c2h3 + ch3o2h => c2h4 + ch3o2 - const amrex::Real k_f = - 8112000000 * exp((-1.33) * logT - (-749.289615383228) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[39]); + // reaction 277: c2h3 + c2h5cho => c2h4 + c2h5co + const amrex::Real k_f = 1700000 * exp(-(4247.14865939183) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[16] += qdot; wdot[19] -= qdot; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[33] -= qdot; + wdot[34] += qdot; } { - // reaction 328: ch3o2 + ch4 => ch3 + ch3o2h - const amrex::Real k_f = 181000 * exp(-(9299.44398407122) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[38]); + // reaction 278: c2h4 + c2h5co => c2h3 + c2h5cho + const amrex::Real k_f = + 3661 * exp((0.83) * logT - (12167.7789791581) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[16] -= qdot; + wdot[19] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; } { - // reaction 329: ch3 + ch3o2h => ch3o2 + ch4 - const amrex::Real k_f = - 370800 * exp((-0.5) * logT - (-667.768515522863) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[39]); + // reaction 279: c2h5cho + c3h5-a => c2h5co + c3h6 + const amrex::Real k_f = 1700000 * exp(-(4247.14865939183) * invT); + const amrex::Real qf = k_f * (sc[33] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[26] += qdot; + wdot[33] -= qdot; + wdot[34] += qdot; + wdot[47] -= qdot; } { - // reaction 330: c2h5 + ho2 => c2h5o + oh - const amrex::Real k_f = 32000000; - const amrex::Real qf = k_f * (sc[11] * sc[17]); + // reaction 280: c2h5co + c3h6 => c2h5cho + c3h5-a + const amrex::Real k_f = 10000000 * exp(-(14090.0666425322) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[11] -= qdot; - wdot[17] -= qdot; - wdot[37] += qdot; + wdot[26] -= qdot; + wdot[33] += qdot; + wdot[34] -= qdot; + wdot[47] += qdot; } { - // reaction 331: c2h5o + oh => c2h5 + ho2 + // reaction 281: c5h10-1 => c2h5 + c3h5-a const amrex::Real k_f = - 3075000000 * exp((-0.32) * logT - (13833.4261429717) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[37]); + 9.173e+20 * exp((-1.63) * logT - (37233.0011028912) * invT); + const amrex::Real qf = k_f * (sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[11] += qdot; wdot[17] += qdot; - wdot[37] -= qdot; + wdot[36] -= qdot; + wdot[47] += qdot; } { - // reaction 332: ch3 + ch3o2 => 2 ch3o - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[38]); + // reaction 282: c2h5 + c3h5-a => c5h10-1 + const amrex::Real k_f = 4000000 * exp(-(-299.917132819613) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[14] += 2.000000 * qdot; - wdot[38] -= qdot; + wdot[17] -= qdot; + wdot[36] += qdot; + wdot[47] -= qdot; } { - // reaction 333: 2 ch3o => ch3 + ch3o2 - const amrex::Real k_f = - 29710000000 * exp((-0.93) * logT - (14246.0638089316) * invT); - const amrex::Real qf = k_f * ((sc[14] * sc[14])); + // reaction 283: c5h10-1 + h => c5h9 + h2 + const amrex::Real k_f = 28000000 * exp(-(2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[14] -= 2.000000 * qdot; - wdot[38] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 334: c2h5 + ch3o2 => c2h5o + ch3o - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[38]); + // reaction 284: c5h9 + h2 => c5h10-1 + h + const amrex::Real k_f = 1000000 * exp(-(7045.03332126608) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[17] -= qdot; - wdot[37] += qdot; - wdot[38] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[35] -= qdot; + wdot[36] += qdot; } { - // reaction 335: c2h5o + ch3o => c2h5 + ch3o2 + // reaction 285: c5h10-1 + o => c5h9 + oh const amrex::Real k_f = - 65690000000 * exp((-0.9) * logT - (15730.5529730555) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[37]); + 0.254 * exp((2.56) * logT - (-568.634832359333) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[17] += qdot; - wdot[37] -= qdot; - wdot[38] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 336: ch3o2 + ho2 => ch3o2h + o2 - const amrex::Real k_f = 17500 * exp(-(-1648.03458051046) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[38]); + // reaction 286: c5h9 + oh => c5h10-1 + o + const amrex::Real k_f = 700000 * exp(-(15046.1783075611) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[35] -= qdot; + wdot[36] += qdot; } { - // reaction 337: ch3o2h + o2 => ch3o2 + ho2 - const amrex::Real k_f = - 51560000 * exp((-0.83) * logT - (17552.1973032686) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[39]); + // reaction 287: c5h10-1 + o => hco + pc4h9 + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[2] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[2] -= qdot; + wdot[7] += qdot; + wdot[31] += qdot; + wdot[36] -= qdot; } { - // reaction 338: h2o2 + oh => h2o + ho2 - const amrex::Real k_f = 580000000 * exp(-(4810.75132509312) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[12]); + // reaction 288: c5h10-1 + o => ch3co + nc3h7 + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[2] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[12] -= qdot; + wdot[2] -= qdot; + wdot[22] += qdot; + wdot[28] += qdot; + wdot[36] -= qdot; } { - // reaction 339: h2o + ho2 => h2o2 + oh - const amrex::Real k_f = - 97710000 * exp((0.33) * logT - (20641.9476313096) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[11]); + // reaction 289: c5h10-1 + oh => c5h9 + h2o + const amrex::Real k_f = 5.12 * exp((2) * logT - (-149.958566409806) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[11] -= qdot; - wdot[12] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 340: 2 ch3o2 => 2 ch3o + o2 + // reaction 290: c5h9 + h2o => c5h10-1 + oh const amrex::Real k_f = - 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - const amrex::Real qf = k_f * ((sc[38] * sc[38])); + 20.6 * exp((2.16) * logT - (17597.486803191) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[14] += 2.000000 * qdot; - wdot[38] -= 2.000000 * qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[35] -= qdot; + wdot[36] += qdot; } { - // reaction 341: c2h6 + ch3o2 => c2h5 + ch3o2h - const amrex::Real k_f = 13200000 * exp(-(10300.8451490226) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[38]); + // reaction 291: c5h10-1 + oh => ch2o + pc4h9 + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[4] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] -= qdot; - wdot[17] += qdot; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[4] -= qdot; + wdot[13] += qdot; + wdot[31] += qdot; + wdot[36] -= qdot; } { - // reaction 342: c2h5 + ch3o2h => c2h6 + ch3o2 - const amrex::Real k_f = - 172800 * exp((0.06) * logT - (2431.54292916841) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[39]); + // reaction 292: c5h10-1 + oh => ch3cho + nc3h7 + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[4] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[17] -= qdot; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[4] -= qdot; + wdot[24] += qdot; + wdot[28] += qdot; + wdot[36] -= qdot; } { - // reaction 345: ch3cho + ch3o2 => ch3co + ch3o2h - const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[38]); + // reaction 293: c5h10-1 + ch3 => c5h9 + ch4 + const amrex::Real k_f = 100000 * exp(-(3673.48166037445) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[22] += qdot; - wdot[24] -= qdot; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 346: ch3co + ch3o2h => ch3cho + ch3o2 - const amrex::Real k_f = - 25190000 * exp((-0.51) * logT - (4524.42104225023) * invT); - const amrex::Real qf = k_f * (sc[22] * sc[39]); + // reaction 294: c5h9 + ch4 => c5h10-1 + ch3 + const amrex::Real k_f = 600000 * exp(-(9007.57831790448) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[22] -= qdot; - wdot[24] += qdot; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[35] -= qdot; + wdot[36] += qdot; } { - // reaction 347: c2h3co => c2h3 + co - const amrex::Real k_f = - 304300000000000 * exp((-0.46) * logT - (15353.140473702) * invT); - const amrex::Real qf = k_f * (sc[40]); + // reaction 295: h + h2o2 => h2 + ho2 + const amrex::Real k_f = 48200000 * exp(-(4000.57249314752) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[12]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[19] += qdot; - wdot[40] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; } { - // reaction 348: c2h3 + co => c2h3co - const amrex::Real k_f = 151000 * exp(-(2420.4721625207) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[19]); + // reaction 296: h2 + ho2 => h + h2o2 + const amrex::Real k_f = + 1875000 * exp((0.33) * logT - (12208.0363124225) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[19] -= qdot; - wdot[40] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; } { - // reaction 349: c2h3cho + oh => c2h3co + h2o - const amrex::Real k_f = - 9.24 * exp((1.5) * logT - (-484.09443250414) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[41]); + // reaction 297: hco + o => co2 + h + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[40] += qdot; - wdot[41] -= qdot; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[7] -= qdot; + wdot[8] += qdot; } { - // reaction 350: c2h3co + h2o => c2h3cho + oh - const amrex::Real k_f = - 21.47 * exp((1.48) * logT - (17869.2238027256) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[40]); + // reaction 298: co2 + h => hco + o + const amrex::Real k_f = 9677000000 * exp(-(55454.4765716801) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[8]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[40] -= qdot; - wdot[41] += qdot; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[7] += qdot; + wdot[8] -= qdot; } { - // reaction 351: c2h3cho + h => c2h3co + h2 - const amrex::Real k_f = 13400000 * exp(-(1660.61499715557) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[41]); + // reaction 299: ch3co + h => ch2co + h2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[0] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; wdot[1] += qdot; - wdot[40] += qdot; - wdot[41] -= qdot; + wdot[20] += qdot; + wdot[22] -= qdot; } { - // reaction 352: c2h3co + h2 => c2h3cho + h + // reaction 300: ch2co + h2 => ch3co + h const amrex::Real k_f = - 7191000 * exp((-0.02) * logT - (12389.1943121122) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[40]); + 562600000000 * exp((-1.13) * logT - (32054.9016117606) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[40] -= qdot; - wdot[41] += qdot; + wdot[20] -= qdot; + wdot[22] += qdot; } { - // reaction 353: c2h3cho + o => c2h3co + oh - const amrex::Real k_f = 5940000 * exp(-(940.008731723216) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[41]); + // reaction 301: ch3co + o => ch2co + oh + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[2] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] -= qdot; wdot[4] += qdot; - wdot[40] += qdot; - wdot[41] -= qdot; + wdot[20] += qdot; + wdot[22] -= qdot; } { - // reaction 354: c2h3co + oh => c2h3cho + o + // reaction 302: ch2co + oh => ch3co + o const amrex::Real k_f = - 1400000 * exp((-0.02) * logT - (10612.8394818215) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[40]); + 5951000000000 * exp((-1.13) * logT - (60738.2515626297) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; wdot[4] -= qdot; - wdot[40] -= qdot; - wdot[41] += qdot; + wdot[20] -= qdot; + wdot[22] += qdot; } { - // reaction 355: c2h3cho + ho2 => c2h3co + h2o2 - const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[41]); + // reaction 303: ch3 + ch3co => ch2co + ch4 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[9] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[40] += qdot; - wdot[41] -= qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[20] += qdot; + wdot[22] -= qdot; } { - // reaction 356: c2h3co + h2o2 => c2h3cho + ho2 + // reaction 304: ch2co + ch4 => ch3 + ch3co const amrex::Real k_f = - 41520000 * exp((-0.35) * logT - (8524.49031873195) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[40]); + 819700000000 * exp((-0.67) * logT - (40171.7864311908) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[40] -= qdot; - wdot[41] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[20] -= qdot; + wdot[22] += qdot; } { - // reaction 357: c2h3cho + ch3 => c2h3co + ch4 + // reaction 305: c2h4 + o => ch2cho + h const amrex::Real k_f = - 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[41]); + 3.39 * exp((1.88) * logT - (90.0757831790448) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[40] += qdot; - wdot[41] -= qdot; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[16] -= qdot; + wdot[23] += qdot; } { - // reaction 358: c2h3co + ch4 => c2h3cho + ch3 + // reaction 306: ch2cho + h => c2h4 + o const amrex::Real k_f = - 36.56 * exp((1.76) * logT - (13944.1338094488) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[40]); + 9.481 * exp((1.79) * logT - (8076.62748616575) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[40] -= qdot; - wdot[41] += qdot; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[16] += qdot; + wdot[23] -= qdot; } { - // reaction 359: c2h3cho + ch3o2 => c2h3co + ch3o2h - const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); - const amrex::Real qf = k_f * (sc[38] * sc[41]); + // reaction 307: c2h5 + o => ch3cho + h + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[2] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] -= qdot; - wdot[39] += qdot; - wdot[40] += qdot; - wdot[41] -= qdot; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[17] -= qdot; + wdot[24] += qdot; } { - // reaction 360: c2h3co + ch3o2h => c2h3cho + ch3o2 + // reaction 308: ch3cho + h => c2h5 + o const amrex::Real k_f = - 86450000 * exp((-0.53) * logT - (7004.7759880017) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[40]); + 550500000 * exp((0.11) * logT - (37434.2877692131) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[39] -= qdot; - wdot[40] -= qdot; - wdot[41] += qdot; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[17] += qdot; + wdot[24] -= qdot; } { - // reaction 361: c3h5o => c2h3cho + h - const amrex::Real k_f = 100000000000000 * exp(-(14643.6049749173) * invT); - const amrex::Real qf = k_f * (sc[42]); + // reaction 309: c2h3 + c2h4 => c4h6 + h + const amrex::Real k_f = 500000 * exp(-(3673.48166037445) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[16] -= qdot; + wdot[19] -= qdot; + wdot[27] += qdot; } { - // reaction 362: c2h3cho + h => c3h5o - const amrex::Real k_f = - 771400 * exp((0.48) * logT - (8932.09581803377) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[41]); + // reaction 310: c4h6 + h => c2h3 + c2h4 + const amrex::Real k_f = 10000000 * exp(-(2365.11832928218) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[16] += qdot; + wdot[19] += qdot; + wdot[27] -= qdot; } { - // reaction 363: c3h5o => c2h3 + ch2o - const amrex::Real k_f = - 2028000000000 * exp((0.09) * logT - (11855.7846463592) * invT); - const amrex::Real qf = k_f * (sc[42]); + // reaction 313: c2h5o + o2 => ch3cho + ho2 + const amrex::Real k_f = 42800 * exp(-(552.028682387778) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[13] += qdot; - wdot[19] += qdot; - wdot[42] -= qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[24] += qdot; + wdot[37] -= qdot; } { - // reaction 364: c2h3 + ch2o => c3h5o - const amrex::Real k_f = 150000 * exp(-(5334.09665753003) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[19]); + // reaction 314: ch3cho + ho2 => c2h5o + o2 + const amrex::Real k_f = + 387.2 * exp((0.44) * logT - (16042.5473058545) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[13] -= qdot; - wdot[19] -= qdot; - wdot[42] += qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[24] -= qdot; + wdot[37] += qdot; } { - // reaction 365: c3h5o + o2 => c2h3cho + ho2 - const amrex::Real k_f = 1000000 * exp(-(3019.29999482832) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[42]); + // reaction 315: h2o2 + o2 => 2 ho2 + const amrex::Real k_f = + 183900000 * exp((-0.66) * logT - (19897.1869659186) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[12]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[11] += qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[11] += 2.000000 * qdot; + wdot[12] -= qdot; } { - // reaction 366: c2h3cho + ho2 => c3h5o + o2 - const amrex::Real k_f = 128800 * exp(-(16102.933305751) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[41]); + // reaction 316: 2 ho2 => h2o2 + o2 + const amrex::Real k_f = 130000 * exp(-(-819.739948595888) * invT); + const amrex::Real qf = k_f * ((sc[11] * sc[11])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[11] -= qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[11] -= 2.000000 * qdot; + wdot[12] += qdot; } { - // reaction 367: c3h5-a + ho2 => c3h5o + oh - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[47]); + // reaction 317: c2h3 + o2 => ch2cho + o + const amrex::Real k_f = + 350000000 * exp((-0.61) * logT - (2646.91966213283) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[11] -= qdot; - wdot[42] += qdot; - wdot[47] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[19] -= qdot; + wdot[23] += qdot; } { - // reaction 368: c3h5o + oh => c3h5-a + ho2 + // reaction 318: ch2cho + o => c2h3 + o2 const amrex::Real k_f = - 20410000 * exp((-0.16) * logT - (6169.43632276586) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[42]); + 2589000 * exp((0.12) * logT - (3250.27644443268) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[11] += qdot; - wdot[42] -= qdot; - wdot[47] += qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[19] += qdot; + wdot[23] -= qdot; } { - // reaction 369: c3h5-a + ch3o2 => c3h5o + ch3o - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[38] * sc[47]); + // reaction 321: ch3o2h => ch3o + oh + const amrex::Real k_f = 631000000000000 * exp(-(21286.0649635396) * invT); + const amrex::Real qf = k_f * (sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[4] += qdot; wdot[14] += qdot; - wdot[38] -= qdot; - wdot[42] += qdot; - wdot[47] -= qdot; + wdot[39] -= qdot; } { - // reaction 370: c3h5o + ch3o => c3h5-a + ch3o2 + // reaction 322: ch3o + oh => ch3o2h const amrex::Real k_f = - 1994000000 * exp((-0.74) * logT - (8564.74765199633) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[42]); + 116600 * exp((0.6) * logT - (-891.196715140159) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[14]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; wdot[14] -= qdot; - wdot[38] += qdot; - wdot[42] -= qdot; - wdot[47] += qdot; - } - - { - // reaction 371: c3h6 + ch3o2 => c3h5-a + ch3o2h - const amrex::Real k_f = 324000 * exp(-(7497.92832049032) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[38]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[26] -= qdot; - wdot[38] -= qdot; wdot[39] += qdot; - wdot[47] += qdot; } { - // reaction 372: c3h5-a + ch3o2h => c3h6 + ch3o2 - const amrex::Real k_f = 20000 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[47]); + // reaction 323: c3h2 + o2 => co + h + hcco + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[3] * sc[49]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[26] += qdot; - wdot[38] += qdot; - wdot[39] -= qdot; - wdot[47] -= qdot; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[21] += qdot; + wdot[49] -= qdot; } { - // reaction 373: ch3 + oh => ch2(s) + h2o - const amrex::Real k_f = 26500000 * exp(-(1100.03163144912) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[9]); + // reaction 324: ch2o + ch3o2 => ch3o2h + hco + const amrex::Real k_f = 1990000 * exp(-(5867.50632328303) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[9] -= qdot; - wdot[50] += qdot; + wdot[7] += qdot; + wdot[13] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; } { - // reaction 374: ch2(s) + h2o => ch3 + oh + // reaction 325: ch3o2h + hco => ch2o + ch3o2 const amrex::Real k_f = - 32360 * exp((0.89) * logT - (609.395382289516) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[50]); + 8504000 * exp((-0.5) * logT - (3527.04561062528) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[9] += qdot; - wdot[50] -= qdot; + wdot[7] -= qdot; + wdot[13] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; } { - // reaction 375: c4h7o => c2h3 + ch3cho - const amrex::Real k_f = 794000000000000 * exp(-(9561.11665028967) * invT); - const amrex::Real qf = k_f * (sc[43]); + // reaction 326: c2h4 + ch3o2 => c2h3 + ch3o2h + const amrex::Real k_f = 2230000 * exp(-(8650.29448518313) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[16] -= qdot; wdot[19] += qdot; - wdot[24] += qdot; - wdot[43] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; } { - // reaction 376: c2h3 + ch3cho => c4h7o - const amrex::Real k_f = 10000 * exp(-(10064.3333160944) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[24]); + // reaction 327: c2h3 + ch3o2h => c2h4 + ch3o2 + const amrex::Real k_f = + 8112000000 * exp((-1.33) * logT - (-749.289615383228) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[16] += qdot; wdot[19] -= qdot; - wdot[24] -= qdot; - wdot[43] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; } { - // reaction 377: c4h7o => c2h3cho + ch3 - const amrex::Real k_f = 794000000000000 * exp(-(9561.11665028967) * invT); - const amrex::Real qf = k_f * (sc[43]); + // reaction 328: ch3o2 + ch4 => ch3 + ch3o2h + const amrex::Real k_f = 181000 * exp(-(9299.44398407122) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[9] += qdot; - wdot[41] += qdot; - wdot[43] -= qdot; + wdot[10] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; } { - // reaction 378: c2h3cho + ch3 => c4h7o - const amrex::Real k_f = 10000 * exp(-(10064.3333160944) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[41]); + // reaction 329: ch3 + ch3o2h => ch3o2 + ch4 + const amrex::Real k_f = + 370800 * exp((-0.5) * logT - (-667.768515522863) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[9] -= qdot; - wdot[41] -= qdot; - wdot[43] += qdot; + wdot[10] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; } { - // reaction 379: c4h7 + ho2 => c4h7o + oh - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[29]); + // reaction 330: c2h5 + ho2 => c2h5o + oh + const amrex::Real k_f = 32000000; + const amrex::Real qf = k_f * (sc[11] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; wdot[11] -= qdot; - wdot[29] -= qdot; - wdot[43] += qdot; + wdot[17] -= qdot; + wdot[37] += qdot; } { - // reaction 380: c4h7o + oh => c4h7 + ho2 + // reaction 331: c2h5o + oh => c2h5 + ho2 const amrex::Real k_f = - 100800 * exp((0.26) * logT - (8499.32948544172) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[43]); + 3075000000 * exp((-0.32) * logT - (13833.4261429717) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[11] += qdot; - wdot[29] += qdot; - wdot[43] -= qdot; + wdot[17] += qdot; + wdot[37] -= qdot; } { - // reaction 381: c4h7 + ch3o2 => c4h7o + ch3o + // reaction 332: ch3 + ch3o2 => 2 ch3o const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[29] * sc[38]); + const amrex::Real qf = k_f * (sc[9] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[14] += qdot; - wdot[29] -= qdot; + wdot[9] -= qdot; + wdot[14] += 2.000000 * qdot; wdot[38] -= qdot; - wdot[43] += qdot; } { - // reaction 382: c4h7o + ch3o => c4h7 + ch3o2 + // reaction 333: 2 ch3o => ch3 + ch3o2 const amrex::Real k_f = - 9844000 * exp((-0.32) * logT - (10894.6408146722) * invT); - const amrex::Real qf = k_f * (sc[14] * sc[43]); + 29710000000 * exp((-0.93) * logT - (14246.0638089316) * invT); + const amrex::Real qf = k_f * ((sc[14] * sc[14])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[14] -= qdot; - wdot[29] += qdot; + wdot[9] += qdot; + wdot[14] -= 2.000000 * qdot; wdot[38] += qdot; - wdot[43] -= qdot; - } - - { - // reaction 383: c4h8-1 + oh => ch2o + nc3h7 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[4] * sc[30]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[13] += qdot; - wdot[28] += qdot; - wdot[30] -= qdot; } { - // reaction 384: ch2o + nc3h7 => c4h8-1 + oh - const amrex::Real k_f = 1620000 * exp(-(6657.55648859644) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[28]); + // reaction 334: c2h5 + ch3o2 => c2h5o + ch3o + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[13] -= qdot; - wdot[28] -= qdot; - wdot[30] += qdot; + wdot[14] += qdot; + wdot[17] -= qdot; + wdot[37] += qdot; + wdot[38] -= qdot; } { - // reaction 385: c4h8-1 + o => c3h6 + ch2o + // reaction 335: c2h5o + ch3o => c2h5 + ch3o2 const amrex::Real k_f = - 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[30]); + 65690000000 * exp((-0.9) * logT - (15730.5529730555) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[13] += qdot; - wdot[26] += qdot; - wdot[30] -= qdot; + wdot[14] -= qdot; + wdot[17] += qdot; + wdot[37] -= qdot; + wdot[38] += qdot; } { - // reaction 386: c3h6 + ch2o => c4h8-1 + o - const amrex::Real k_f = - 0.2 * exp((2.34) * logT - (40398.2339308029) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[26]); + // reaction 336: ch3o2 + ho2 => ch3o2h + o2 + const amrex::Real k_f = 17500 * exp(-(-1648.03458051046) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[13] -= qdot; - wdot[26] -= qdot; - wdot[30] += qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; } { - // reaction 387: c4h8-1 + o => c2h4 + ch3cho - const amrex::Real k_f = 13000000 * exp(-(427.734165934012) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[30]); + // reaction 337: ch3o2h + o2 => ch3o2 + ho2 + const amrex::Real k_f = + 51560000 * exp((-0.83) * logT - (17552.1973032686) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[16] += qdot; - wdot[24] += qdot; - wdot[30] -= qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; } { - // reaction 388: c2h4 + ch3cho => c4h8-1 + o - const amrex::Real k_f = 2070000 * exp(-(42823.7382599816) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[24]); + // reaction 338: h2o2 + oh => h2o + ho2 + const amrex::Real k_f = 580000000 * exp(-(4810.75132509312) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[12]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[16] -= qdot; - wdot[24] -= qdot; - wdot[30] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; } { - // reaction 389: c4h8-1 + o => c2h5 + ch3co - const amrex::Real k_f = 13000000 * exp(-(427.734165934012) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[30]); + // reaction 339: h2o + ho2 => h2o2 + oh + const amrex::Real k_f = + 97710000 * exp((0.33) * logT - (20641.9476313096) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[17] += qdot; - wdot[22] += qdot; - wdot[30] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; } { - // reaction 390: c2h5 + ch3co => c4h8-1 + o - const amrex::Real k_f = 2350000 * exp(-(19197.7158004501) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[22]); + // reaction 340: 2 ch3o2 => 2 ch3o + o2 + const amrex::Real k_f = + 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + const amrex::Real qf = k_f * ((sc[38] * sc[38])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[17] -= qdot; - wdot[22] -= qdot; - wdot[30] += qdot; + wdot[3] += qdot; + wdot[14] += 2.000000 * qdot; + wdot[38] -= 2.000000 * qdot; } { - // reaction 391: c4h8-1 + oh => c2h5 + ch3cho - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[4] * sc[30]); + // reaction 341: c2h6 + ch3o2 => c2h5 + ch3o2h + const amrex::Real k_f = 13200000 * exp(-(10300.8451490226) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; + wdot[15] -= qdot; wdot[17] += qdot; - wdot[24] += qdot; - wdot[30] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; } { - // reaction 392: c2h5 + ch3cho => c4h8-1 + oh - const amrex::Real k_f = 9330000 * exp(-(10029.1081494881) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[24]); + // reaction 342: c2h5 + ch3o2h => c2h6 + ch3o2 + const amrex::Real k_f = + 172800 * exp((0.06) * logT - (2431.54292916841) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; + wdot[15] += qdot; wdot[17] -= qdot; - wdot[24] -= qdot; - wdot[30] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; } { - // reaction 393: c4h8-1 + oh => c2h6 + ch3co - const amrex::Real k_f = 500000; - const amrex::Real qf = k_f * (sc[4] * sc[30]); + // reaction 345: ch3cho + ch3o2 => ch3co + ch3o2h + const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[15] += qdot; wdot[22] += qdot; - wdot[30] -= qdot; + wdot[24] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; } { - // reaction 394: c2h6 + ch3co => c4h8-1 + oh - const amrex::Real k_f = 9830000 * exp(-(16319.3164720471) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[22]); + // reaction 346: ch3co + ch3o2h => ch3cho + ch3o2 + const amrex::Real k_f = + 25190000 * exp((-0.51) * logT - (4524.42104225023) * invT); + const amrex::Real qf = k_f * (sc[22] * sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[15] -= qdot; wdot[22] -= qdot; - wdot[30] += qdot; + wdot[24] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; } { - // reaction 395: c4h8-1 + o => c2h5co + ch3 - const amrex::Real k_f = 13000000 * exp(-(427.734165934012) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[30]); + // reaction 347: c2h3co => c2h3 + co + const amrex::Real k_f = + 304300000000000 * exp((-0.46) * logT - (15353.140473702) * invT); + const amrex::Real qf = k_f * (sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[9] += qdot; - wdot[30] -= qdot; - wdot[34] += qdot; + wdot[6] += qdot; + wdot[19] += qdot; + wdot[40] -= qdot; } { - // reaction 396: c2h5co + ch3 => c4h8-1 + o - const amrex::Real k_f = 480000 * exp(-(16379.7024719436) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[34]); + // reaction 348: c2h3 + co => c2h3co + const amrex::Real k_f = 151000 * exp(-(2420.4721625207) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[9] -= qdot; - wdot[30] += qdot; - wdot[34] -= qdot; + wdot[6] -= qdot; + wdot[19] -= qdot; + wdot[40] += qdot; } { - // reaction 397: c4h8-1 + oh => c2h5cho + ch3 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[4] * sc[30]); + // reaction 349: c2h3cho + oh => c2h3co + h2o + const amrex::Real k_f = + 9.24 * exp((1.5) * logT - (-484.09443250414) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; - wdot[9] += qdot; - wdot[30] -= qdot; - wdot[33] += qdot; + wdot[5] += qdot; + wdot[40] += qdot; + wdot[41] -= qdot; } { - // reaction 398: c2h5cho + ch3 => c4h8-1 + oh - const amrex::Real k_f = 49500 * exp(-(8524.49031873195) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[33]); + // reaction 350: c2h3co + h2o => c2h3cho + oh + const amrex::Real k_f = + 21.47 * exp((1.48) * logT - (17869.2238027256) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[9] -= qdot; - wdot[30] += qdot; - wdot[33] -= qdot; + wdot[5] -= qdot; + wdot[40] -= qdot; + wdot[41] += qdot; } { - // reaction 399: c4h8-1 + oh => c2h5co + ch4 - const amrex::Real k_f = 500000; - const amrex::Real qf = k_f * (sc[4] * sc[30]); + // reaction 351: c2h3cho + h => c2h3co + h2 + const amrex::Real k_f = 13400000 * exp(-(1660.61499715557) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[10] += qdot; - wdot[30] -= qdot; - wdot[34] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[40] += qdot; + wdot[41] -= qdot; } { - // reaction 400: c2h5co + ch4 => c4h8-1 + oh - const amrex::Real k_f = 22000000 * exp(-(17245.2351371277) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[34]); + // reaction 352: c2h3co + h2 => c2h3cho + h + const amrex::Real k_f = + 7191000 * exp((-0.02) * logT - (12389.1943121122) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[40]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[40] -= qdot; + wdot[41] += qdot; + } + + { + // reaction 353: c2h3cho + o => c2h3co + oh + const amrex::Real k_f = 5940000 * exp(-(940.008731723216) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; wdot[4] += qdot; - wdot[10] -= qdot; - wdot[30] += qdot; - wdot[34] -= qdot; + wdot[40] += qdot; + wdot[41] -= qdot; } { - // reaction 401: c4h8-1 + ch3o2 => c4h7 + ch3o2h - const amrex::Real k_f = 1400000 * exp(-(7497.92832049032) * invT); - const amrex::Real qf = k_f * (sc[30] * sc[38]); + // reaction 354: c2h3co + oh => c2h3cho + o + const amrex::Real k_f = + 1400000 * exp((-0.02) * logT - (10612.8394818215) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[29] += qdot; - wdot[30] -= qdot; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[40] -= qdot; + wdot[41] += qdot; } { - // reaction 402: c4h7 + ch3o2h => c4h8-1 + ch3o2 - const amrex::Real k_f = 316000 * exp(-(6541.81665546136) * invT); - const amrex::Real qf = k_f * (sc[29] * sc[39]); + // reaction 355: c2h3cho + ho2 => c2h3co + h2o2 + const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[29] -= qdot; - wdot[30] += qdot; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[40] += qdot; + wdot[41] -= qdot; } { - // reaction 403: c4h8ooh1-3o2 => c4h8ooh1-3 + o2 + // reaction 356: c2h3co + h2o2 => c2h3cho + ho2 const amrex::Real k_f = - 5.601e+22 * exp((-2.23) * logT - (19102.1046339472) * invT); - const amrex::Real qf = k_f * (sc[44]); + 41520000 * exp((-0.35) * logT - (8524.49031873195) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[44] -= qdot; - wdot[45] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[40] -= qdot; + wdot[41] += qdot; } { - // reaction 404: c4h8ooh1-3 + o2 => c4h8ooh1-3o2 - const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc[45]); + // reaction 357: c2h3cho + ch3 => c2h3co + ch4 + const amrex::Real k_f = + 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[44] += qdot; - wdot[45] -= qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[40] += qdot; + wdot[41] -= qdot; } { - // reaction 405: c4h8ooh1-3o2 => nc4ket13 + oh - const amrex::Real k_f = 25000000000 * exp(-(10768.836648221) * invT); - const amrex::Real qf = k_f * (sc[44]); + // reaction 358: c2h3co + ch4 => c2h3cho + ch3 + const amrex::Real k_f = + 36.56 * exp((1.76) * logT - (13944.1338094488) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[44] -= qdot; - wdot[51] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[40] -= qdot; + wdot[41] += qdot; } { - // reaction 406: nc4ket13 + oh => c4h8ooh1-3o2 - const amrex::Real k_f = - 0.006893 * exp((1.3) * logT - (22493.784961471) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[51]); + // reaction 359: c2h3cho + ch3o2 => c2h3co + ch3o2h + const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[44] += qdot; - wdot[51] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; + wdot[40] += qdot; + wdot[41] -= qdot; } { - // reaction 407: c4h8ooh1-3 => c3h6 + ch2o + oh + // reaction 360: c2h3co + ch3o2h => c2h3cho + ch3o2 const amrex::Real k_f = - 66370000000000 * exp((-0.16) * logT - (15046.1783075611) * invT); - const amrex::Real qf = k_f * (sc[45]); + 86450000 * exp((-0.53) * logT - (7004.7759880017) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[13] += qdot; - wdot[26] += qdot; - wdot[45] -= qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + wdot[40] -= qdot; + wdot[41] += qdot; } { - // reaction 408: pc4h9o2 => c4h8ooh1-3 - const amrex::Real k_f = 25000000000 * exp(-(10492.0674820284) * invT); - const amrex::Real qf = k_f * (sc[46]); + // reaction 361: c3h5o => c2h3cho + h + const amrex::Real k_f = 100000000000000 * exp(-(14643.6049749173) * invT); + const amrex::Real qf = k_f * (sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[45] += qdot; - wdot[46] -= qdot; + wdot[0] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 409: c4h8ooh1-3 => pc4h9o2 + // reaction 362: c2h3cho + h => c3h5o const amrex::Real k_f = - 3231000000 * exp((-0.14) * logT - (3960.81837654895) * invT); - const amrex::Real qf = k_f * (sc[45]); + 771400 * exp((0.48) * logT - (8932.09581803377) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[45] -= qdot; - wdot[46] += qdot; + wdot[0] -= qdot; + wdot[41] -= qdot; + wdot[42] += qdot; } { - // reaction 410: c2h5cho + ch3o2 => c2h5co + ch3o2h - const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); - const amrex::Real qf = k_f * (sc[33] * sc[38]); + // reaction 363: c3h5o => c2h3 + ch2o + const amrex::Real k_f = + 2028000000000 * exp((0.09) * logT - (11855.7846463592) * invT); + const amrex::Real qf = k_f * (sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[33] -= qdot; - wdot[34] += qdot; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[13] += qdot; + wdot[19] += qdot; + wdot[42] -= qdot; } { - // reaction 411: c2h5co + ch3o2h => c2h5cho + ch3o2 - const amrex::Real k_f = - 23580000 * exp((-0.51) * logT - (4520.3953089238) * invT); - const amrex::Real qf = k_f * (sc[34] * sc[39]); + // reaction 364: c2h3 + ch2o => c3h5o + const amrex::Real k_f = 150000 * exp(-(5334.09665753003) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[33] += qdot; - wdot[34] -= qdot; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[13] -= qdot; + wdot[19] -= qdot; + wdot[42] += qdot; } { - // reaction 412: c2h5cho + c4h7 => c2h5co + c4h8-1 - const amrex::Real k_f = 1700000 * exp(-(4247.14865939183) * invT); - const amrex::Real qf = k_f * (sc[29] * sc[33]); + // reaction 365: c3h5o + o2 => c2h3cho + ho2 + const amrex::Real k_f = 1000000 * exp(-(3019.29999482832) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[29] -= qdot; - wdot[30] += qdot; - wdot[33] -= qdot; - wdot[34] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 413: c2h5co + c4h8-1 => c2h5cho + c4h7 - const amrex::Real k_f = 10000000 * exp(-(14090.0666425322) * invT); - const amrex::Real qf = k_f * (sc[30] * sc[34]); + // reaction 366: c2h3cho + ho2 => c3h5o + o2 + const amrex::Real k_f = 128800 * exp(-(16102.933305751) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[29] += qdot; - wdot[30] -= qdot; - wdot[33] += qdot; - wdot[34] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[41] -= qdot; + wdot[42] += qdot; } { - // reaction 414: c3h4-a + ho2 => c2h4 + co + oh - const amrex::Real k_f = 1000000 * exp(-(7045.03332126608) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[25]); + // reaction 367: c3h5-a + ho2 => c3h5o + oh + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[6] += qdot; wdot[11] -= qdot; - wdot[16] += qdot; - wdot[25] -= qdot; + wdot[42] += qdot; + wdot[47] -= qdot; } { - // reaction 415: c2h4 + co + oh => c3h4-a + ho2 - const amrex::Real k_f = 1e-12; - const amrex::Real qf = k_f * (sc[4] * sc[6] * sc[16]); + // reaction 368: c3h5o + oh => c3h5-a + ho2 + const amrex::Real k_f = + 20410000 * exp((-0.16) * logT - (6169.43632276586) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; - wdot[6] -= qdot; wdot[11] += qdot; - wdot[16] -= qdot; - wdot[25] += qdot; + wdot[42] -= qdot; + wdot[47] += qdot; } { - // reaction 416: c3h4-a + ho2 => c3h3 + h2o2 - const amrex::Real k_f = 30000000 * exp(-(7045.03332126608) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[25]); + // reaction 369: c3h5-a + ch3o2 => c3h5o + ch3o + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[25] -= qdot; - wdot[48] += qdot; + wdot[14] += qdot; + wdot[38] -= qdot; + wdot[42] += qdot; + wdot[47] -= qdot; } { - // reaction 417: c3h3 + h2o2 => c3h4-a + ho2 + // reaction 370: c3h5o + ch3o => c3h5-a + ch3o2 const amrex::Real k_f = - 15510000000 * exp((-1.38) * logT - (22141.5332954077) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[48]); + 1994000000 * exp((-0.74) * logT - (8564.74765199633) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[25] += qdot; - wdot[48] -= qdot; + wdot[14] -= qdot; + wdot[38] += qdot; + wdot[42] -= qdot; + wdot[47] += qdot; } { - // reaction 418: c3h6 + o2 => c3h5-a + ho2 - const amrex::Real k_f = 4000000 * exp(-(20078.3449656083) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[26]); + // reaction 371: c3h6 + ch3o2 => c3h5-a + ch3o2h + const amrex::Real k_f = 324000 * exp(-(7497.92832049032) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; wdot[26] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; wdot[47] += qdot; } { - // reaction 419: c3h5-a + ho2 => c3h6 + o2 - const amrex::Real k_f = - 33320 * exp((0.34) * logT - (-279.788466187424) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[47]); + // reaction 372: c3h5-a + ch3o2h => c3h6 + ch3o2 + const amrex::Real k_f = 20000 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; wdot[26] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; wdot[47] -= qdot; } { - // reaction 420: c3h6 + ch3 => c3h5-a + ch4 - const amrex::Real k_f = - 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[26]); + // reaction 373: ch3 + oh => ch2(s) + h2o + const amrex::Real k_f = 26500000 * exp(-(1100.03163144912) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; wdot[9] -= qdot; - wdot[10] += qdot; - wdot[26] -= qdot; - wdot[47] += qdot; + wdot[50] += qdot; } { - // reaction 421: c3h5-a + ch4 => c3h6 + ch3 + // reaction 374: ch2(s) + h2o => ch3 + oh const amrex::Real k_f = - 2.647e-05 * exp((3.51) * logT - (11664.5623133534) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[47]); + 32360 * exp((0.89) * logT - (609.395382289516) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; wdot[9] += qdot; - wdot[10] -= qdot; - wdot[26] += qdot; - wdot[47] -= qdot; + wdot[50] -= qdot; } { - // reaction 422: c2h5 + c3h6 => c2h6 + c3h5-a - const amrex::Real k_f = 100000 * exp(-(4931.52332488625) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[26]); + // reaction 375: c4h7o => c2h3 + ch3cho + const amrex::Real k_f = 794000000000000 * exp(-(9561.11665028967) * invT); + const amrex::Real qf = k_f * (sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[17] -= qdot; - wdot[26] -= qdot; - wdot[47] += qdot; + wdot[19] += qdot; + wdot[24] += qdot; + wdot[43] -= qdot; } { - // reaction 423: c2h6 + c3h5-a => c2h5 + c3h6 - const amrex::Real k_f = - 0.5369 * exp((1.33) * logT - (8272.88198582959) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[47]); + // reaction 376: c2h3 + ch3cho => c4h7o + const amrex::Real k_f = 10000 * exp(-(10064.3333160944) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[24]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[24] -= qdot; + wdot[43] += qdot; + } + + { + // reaction 377: c4h7o => c2h3cho + ch3 + const amrex::Real k_f = 794000000000000 * exp(-(9561.11665028967) * invT); + const amrex::Real qf = k_f * (sc[43]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] += qdot; + wdot[41] += qdot; + wdot[43] -= qdot; + } + + { + // reaction 378: c2h3cho + ch3 => c4h7o + const amrex::Real k_f = 10000 * exp(-(10064.3333160944) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] -= qdot; - wdot[17] += qdot; - wdot[26] += qdot; - wdot[47] -= qdot; + wdot[9] -= qdot; + wdot[41] -= qdot; + wdot[43] += qdot; } { - // reaction 424: c3h5-a + ho2 => c2h3 + ch2o + oh - const amrex::Real k_f = 1e-24; - const amrex::Real qf = k_f * (sc[11] * sc[47]); + // reaction 379: c4h7 + ho2 => c4h7o + oh + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; wdot[11] -= qdot; - wdot[13] += qdot; - wdot[19] += qdot; - wdot[47] -= qdot; + wdot[29] -= qdot; + wdot[43] += qdot; } { - // reaction 425: c2h3 + ch2o + oh => c3h5-a + ho2 - const amrex::Real k_f = 1e-42; - const amrex::Real qf = k_f * (sc[4] * sc[13] * sc[19]); + // reaction 380: c4h7o + oh => c4h7 + ho2 + const amrex::Real k_f = + 100800 * exp((0.26) * logT - (8499.32948544172) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[11] += qdot; - wdot[13] -= qdot; - wdot[19] -= qdot; - wdot[47] += qdot; + wdot[29] += qdot; + wdot[43] -= qdot; } { - // reaction 426: c3h5-a + h => c3h4-a + h2 - const amrex::Real k_f = 18100000; - const amrex::Real qf = k_f * (sc[0] * sc[47]); + // reaction 381: c4h7 + ch3o2 => c4h7o + ch3o + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[25] += qdot; - wdot[47] -= qdot; + wdot[14] += qdot; + wdot[29] -= qdot; + wdot[38] -= qdot; + wdot[43] += qdot; } { - // reaction 427: c3h4-a + h2 => c3h5-a + h + // reaction 382: c4h7o + ch3o => c4h7 + ch3o2 const amrex::Real k_f = - 12300000 * exp((0.12) * logT - (23766.9231259569) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[25]); + 9844000 * exp((-0.32) * logT - (10894.6408146722) * invT); + const amrex::Real qf = k_f * (sc[14] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[25] -= qdot; - wdot[47] += qdot; + wdot[14] -= qdot; + wdot[29] += qdot; + wdot[38] += qdot; + wdot[43] -= qdot; } { - // reaction 428: c3h5-a + ch3 => c3h4-a + ch4 - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[9] * sc[47]); + // reaction 383: c4h8-1 + oh => ch2o + nc3h7 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[4] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[25] += qdot; - wdot[47] -= qdot; + wdot[4] -= qdot; + wdot[13] += qdot; + wdot[28] += qdot; + wdot[30] -= qdot; } { - // reaction 429: c3h4-a + ch4 => c3h5-a + ch3 - const amrex::Real k_f = - 4921000 * exp((0.05) * logT - (24043.6922921495) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[25]); + // reaction 384: ch2o + nc3h7 => c4h8-1 + oh + const amrex::Real k_f = 1620000 * exp(-(6657.55648859644) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[25] -= qdot; - wdot[47] += qdot; + wdot[4] += qdot; + wdot[13] -= qdot; + wdot[28] -= qdot; + wdot[30] += qdot; } { - // reaction 430: c2h5 + c3h5-a => c2h6 + c3h4-a - const amrex::Real k_f = 400000; - const amrex::Real qf = k_f * (sc[17] * sc[47]); + // reaction 385: c4h8-1 + o => c3h6 + ch2o + const amrex::Real k_f = + 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[17] -= qdot; - wdot[25] += qdot; - wdot[47] -= qdot; + wdot[2] -= qdot; + wdot[13] += qdot; + wdot[26] += qdot; + wdot[30] -= qdot; } { - // reaction 431: c2h6 + c3h4-a => c2h5 + c3h5-a + // reaction 386: c3h6 + ch2o => c4h8-1 + o const amrex::Real k_f = - 1802000 * exp((0.05) * logT - (20294.7281319043) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[25]); + 0.2 * exp((2.34) * logT - (40398.2339308029) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] -= qdot; - wdot[17] += qdot; - wdot[25] -= qdot; - wdot[47] += qdot; + wdot[2] += qdot; + wdot[13] -= qdot; + wdot[26] -= qdot; + wdot[30] += qdot; } { - // reaction 432: c2h5 + c3h5-a => c2h4 + c3h6 - const amrex::Real k_f = 400000; - const amrex::Real qf = k_f * (sc[17] * sc[47]); + // reaction 387: c4h8-1 + o => c2h4 + ch3cho + const amrex::Real k_f = 13000000 * exp(-(427.734165934012) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; wdot[16] += qdot; - wdot[17] -= qdot; - wdot[26] += qdot; - wdot[47] -= qdot; + wdot[24] += qdot; + wdot[30] -= qdot; } { - // reaction 433: c2h4 + c3h6 => c2h5 + c3h5-a - const amrex::Real k_f = - 69370000000 * exp((-1.33) * logT - (26569.8399544892) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[26]); + // reaction 388: c2h4 + ch3cho => c4h8-1 + o + const amrex::Real k_f = 2070000 * exp(-(42823.7382599816) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[16] -= qdot; - wdot[17] += qdot; - wdot[26] -= qdot; - wdot[47] += qdot; + wdot[24] -= qdot; + wdot[30] += qdot; } { - // reaction 434: c2h3 + c3h5-a => c2h4 + c3h4-a - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[19] * sc[47]); + // reaction 389: c4h8-1 + o => c2h5 + ch3co + const amrex::Real k_f = 13000000 * exp(-(427.734165934012) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[19] -= qdot; - wdot[25] += qdot; - wdot[47] -= qdot; + wdot[2] -= qdot; + wdot[17] += qdot; + wdot[22] += qdot; + wdot[30] -= qdot; } { - // reaction 435: c2h4 + c3h4-a => c2h3 + c3h5-a - const amrex::Real k_f = - 16240000 * exp((0.05) * logT - (24250.0111251294) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[25]); + // reaction 390: c2h5 + ch3co => c4h8-1 + o + const amrex::Real k_f = 2350000 * exp(-(19197.7158004501) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[19] += qdot; - wdot[25] -= qdot; - wdot[47] += qdot; + wdot[2] += qdot; + wdot[17] -= qdot; + wdot[22] -= qdot; + wdot[30] += qdot; } { - // reaction 436: c3h4-a + c3h6 => 2 c3h5-a - const amrex::Real k_f = - 839100000000 * exp((-1.29) * logT - (16953.369470961) * invT); - const amrex::Real qf = k_f * (sc[25] * sc[26]); + // reaction 391: c4h8-1 + oh => c2h5 + ch3cho + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[4] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] -= qdot; - wdot[26] -= qdot; - wdot[47] += 2.000000 * qdot; + wdot[4] -= qdot; + wdot[17] += qdot; + wdot[24] += qdot; + wdot[30] -= qdot; } { - // reaction 437: 2 c3h5-a => c3h4-a + c3h6 - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * ((sc[47] * sc[47])); + // reaction 392: c2h5 + ch3cho => c4h8-1 + oh + const amrex::Real k_f = 9330000 * exp(-(10029.1081494881) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] += qdot; - wdot[26] += qdot; - wdot[47] -= 2.000000 * qdot; + wdot[4] += qdot; + wdot[17] -= qdot; + wdot[24] -= qdot; + wdot[30] += qdot; } { - // reaction 438: c3h5-a + o2 => c2h3cho + oh - const amrex::Real k_f = - 24700000 * exp((-0.44) * logT - (11584.0476468246) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[47]); + // reaction 393: c4h8-1 + oh => c2h6 + ch3co + const amrex::Real k_f = 500000; + const amrex::Real qf = k_f * (sc[4] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[41] += qdot; - wdot[47] -= qdot; + wdot[4] -= qdot; + wdot[15] += qdot; + wdot[22] += qdot; + wdot[30] -= qdot; } { - // reaction 439: c2h3cho + oh => c3h5-a + o2 - const amrex::Real k_f = - 190300000 * exp((-0.8) * logT - (37680.8639354574) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[41]); + // reaction 394: c2h6 + ch3co => c4h8-1 + oh + const amrex::Real k_f = 9830000 * exp(-(16319.3164720471) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[41] -= qdot; - wdot[47] += qdot; + wdot[4] += qdot; + wdot[15] -= qdot; + wdot[22] -= qdot; + wdot[30] += qdot; } { - // reaction 442: c3h4-a + o2 => c3h3 + ho2 - const amrex::Real k_f = 40000000 * exp(-(19705.9646329128) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[25]); + // reaction 395: c4h8-1 + o => c2h5co + ch3 + const amrex::Real k_f = 13000000 * exp(-(427.734165934012) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[25] -= qdot; - wdot[48] += qdot; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[30] -= qdot; + wdot[34] += qdot; } { - // reaction 443: c3h3 + ho2 => c3h4-a + o2 - const amrex::Real k_f = - 117500 * exp((0.3) * logT - (19.1222333005793) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[48]); + // reaction 396: c2h5co + ch3 => c4h8-1 + o + const amrex::Real k_f = 480000 * exp(-(16379.7024719436) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[34]); const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[25] += qdot; - wdot[48] -= qdot; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[9] -= qdot; + wdot[30] += qdot; + wdot[34] -= qdot; } { - // reaction 444: c3h3 + h => c3h2 + h2 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[0] * sc[48]); + // reaction 397: c4h8-1 + oh => c2h5cho + ch3 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[4] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[48] -= qdot; - wdot[49] += qdot; + wdot[4] -= qdot; + wdot[9] += qdot; + wdot[30] -= qdot; + wdot[33] += qdot; } { - // reaction 445: c3h2 + h2 => c3h3 + h - const amrex::Real k_f = - 38530 * exp((0.38) * logT - (2314.79666270171) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[49]); + // reaction 398: c2h5cho + ch3 => c4h8-1 + oh + const amrex::Real k_f = 49500 * exp(-(8524.49031873195) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[48] += qdot; - wdot[49] -= qdot; + wdot[4] += qdot; + wdot[9] -= qdot; + wdot[30] += qdot; + wdot[33] -= qdot; } { - // reaction 446: c3h4-a + oh => c3h3 + h2o - const amrex::Real k_f = 10 * exp((2) * logT - (503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[25]); + // reaction 399: c4h8-1 + oh => c2h5co + ch4 + const amrex::Real k_f = 500000; + const amrex::Real qf = k_f * (sc[4] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; - wdot[5] += qdot; - wdot[25] -= qdot; - wdot[48] += qdot; + wdot[10] += qdot; + wdot[30] -= qdot; + wdot[34] += qdot; } { - // reaction 447: c3h3 + h2o => c3h4-a + oh - const amrex::Real k_f = - 7.003 * exp((1.97) * logT - (17371.0393035789) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[48]); + // reaction 400: c2h5co + ch4 => c4h8-1 + oh + const amrex::Real k_f = 22000000 * exp(-(17245.2351371277) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[25] += qdot; - wdot[48] -= qdot; + wdot[10] -= qdot; + wdot[30] += qdot; + wdot[34] -= qdot; } { - // reaction 448: c3h4-a + o => c2h4 + co - const amrex::Real k_f = 7800000 * exp(-(805.146665287552) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[25]); + // reaction 401: c4h8-1 + ch3o2 => c4h7 + ch3o2h + const amrex::Real k_f = 1400000 * exp(-(7497.92832049032) * invT); + const amrex::Real qf = k_f * (sc[30] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[16] += qdot; - wdot[25] -= qdot; + wdot[29] += qdot; + wdot[30] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; } { - // reaction 449: c2h4 + co => c3h4-a + o - const amrex::Real k_f = - 82800000 * exp((-0.21) * logT - (62801.439892429) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[16]); + // reaction 402: c4h7 + ch3o2h => c4h8-1 + ch3o2 + const amrex::Real k_f = 316000 * exp(-(6541.81665546136) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[6] -= qdot; - wdot[16] -= qdot; - wdot[25] += qdot; + wdot[29] -= qdot; + wdot[30] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; } { - // reaction 450: c3h2 + oh => c2h2 + hco - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[4] * sc[49]); + // reaction 403: c4h8ooh1-3o2 => c4h8ooh1-3 + o2 + const amrex::Real k_f = + 5.601e+22 * exp((-2.23) * logT - (19102.1046339472) * invT); + const amrex::Real qf = k_f * (sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[7] += qdot; - wdot[18] += qdot; - wdot[49] -= qdot; + wdot[3] += qdot; + wdot[44] -= qdot; + wdot[45] += qdot; } { - // reaction 451: c2h2 + hco => c3h2 + oh - const amrex::Real k_f = - 290700000000000 * exp((-1.39) * logT - (39512.5725989866) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[18]); + // reaction 404: c4h8ooh1-3 + o2 => c4h8ooh1-3o2 + const amrex::Real k_f = 7540000; + const amrex::Real qf = k_f * (sc[3] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[7] -= qdot; - wdot[18] -= qdot; - wdot[49] += qdot; + wdot[3] -= qdot; + wdot[44] += qdot; + wdot[45] -= qdot; } { - // reaction 452: c3h5-a => c3h4-a + h - const amrex::Real k_f = - 6.663e+15 * exp((-0.43) * logT - (31813.3576121744) * invT); - const amrex::Real qf = k_f * (sc[47]); + // reaction 405: c4h8ooh1-3o2 => nc4ket13 + oh + const amrex::Real k_f = 25000000000 * exp(-(10768.836648221) * invT); + const amrex::Real qf = k_f * (sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[25] += qdot; - wdot[47] -= qdot; + wdot[4] += qdot; + wdot[44] -= qdot; + wdot[51] += qdot; } { - // reaction 453: c3h4-a + h => c3h5-a + // reaction 406: nc4ket13 + oh => c4h8ooh1-3o2 const amrex::Real k_f = - 240000 * exp((0.69) * logT - (1513.17251407479) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[25]); + 0.006893 * exp((1.3) * logT - (22493.784961471) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[51]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[25] -= qdot; - wdot[47] += qdot; + wdot[4] -= qdot; + wdot[44] += qdot; + wdot[51] -= qdot; } { - // reaction 454: c3h4-a + h => c3h3 + h2 - const amrex::Real k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[25]); + // reaction 407: c4h8ooh1-3 => c3h6 + ch2o + oh + const amrex::Real k_f = + 66370000000000 * exp((-0.16) * logT - (15046.1783075611) * invT); + const amrex::Real qf = k_f * (sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[25] -= qdot; - wdot[48] += qdot; + wdot[4] += qdot; + wdot[13] += qdot; + wdot[26] += qdot; + wdot[45] -= qdot; } { - // reaction 455: c3h3 + h2 => c3h4-a + h - const amrex::Real k_f = - 3.235 * exp((1.97) * logT - (11755.1413131983) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[48]); + // reaction 408: pc4h9o2 => c4h8ooh1-3 + const amrex::Real k_f = 25000000000 * exp(-(10492.0674820284) * invT); + const amrex::Real qf = k_f * (sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[25] += qdot; - wdot[48] -= qdot; + wdot[45] += qdot; + wdot[46] -= qdot; } { - // reaction 456: c3h4-a + ch3 => c3h3 + ch4 + // reaction 409: c4h8ooh1-3 => pc4h9o2 const amrex::Real k_f = - 3.67e-08 * exp((4.01) * logT - (3436.96982744624) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[25]); + 3231000000 * exp((-0.14) * logT - (3960.81837654895) * invT); + const amrex::Real qf = k_f * (sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[25] -= qdot; - wdot[48] += qdot; + wdot[45] -= qdot; + wdot[46] += qdot; } { - // reaction 457: c3h3 + ch4 => c3h4-a + ch3 - const amrex::Real k_f = - 1.551e-07 * exp((3.98) * logT - (12917.5718112072) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[48]); + // reaction 410: c2h5cho + ch3o2 => c2h5co + ch3o2h + const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); + const amrex::Real qf = k_f * (sc[33] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[25] += qdot; - wdot[48] -= qdot; + wdot[33] -= qdot; + wdot[34] += qdot; + wdot[38] -= qdot; + wdot[39] += qdot; } { - // reaction 458: c3h4-a + c3h5-a => c3h3 + c3h6 - const amrex::Real k_f = 200000 * exp(-(3874.76832669634) * invT); - const amrex::Real qf = k_f * (sc[25] * sc[47]); + // reaction 411: c2h5co + ch3o2h => c2h5cho + ch3o2 + const amrex::Real k_f = + 23580000 * exp((-0.51) * logT - (4520.3953089238) * invT); + const amrex::Real qf = k_f * (sc[34] * sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] -= qdot; - wdot[26] += qdot; - wdot[47] -= qdot; - wdot[48] += qdot; + wdot[33] += qdot; + wdot[34] -= qdot; + wdot[38] += qdot; + wdot[39] -= qdot; } { - // reaction 459: c3h3 + c3h6 => c3h4-a + c3h5-a - const amrex::Real k_f = - 26440000000000 * exp((-2.71) * logT - (21205.5502970109) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[48]); + // reaction 412: c2h5cho + c4h7 => c2h5co + c4h8-1 + const amrex::Real k_f = 1700000 * exp(-(4247.14865939183) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] += qdot; - wdot[26] -= qdot; - wdot[47] += qdot; - wdot[48] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; + wdot[33] -= qdot; + wdot[34] += qdot; } { - // reaction 460: c3h3 + oh => c3h2 + h2o - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[4] * sc[48]); + // reaction 413: c2h5co + c4h8-1 => c2h5cho + c4h7 + const amrex::Real k_f = 10000000 * exp(-(14090.0666425322) * invT); + const amrex::Real qf = k_f * (sc[30] * sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[48] -= qdot; - wdot[49] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; + wdot[33] += qdot; + wdot[34] -= qdot; } { - // reaction 461: c3h2 + h2o => c3h3 + oh - const amrex::Real k_f = 1343000000 * exp(-(7890.437319818) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[49]); + // reaction 414: c3h4-a + ho2 => c2h4 + co + oh + const amrex::Real k_f = 1000000 * exp(-(7045.03332126608) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[48] += qdot; - wdot[49] -= qdot; + wdot[6] += qdot; + wdot[11] -= qdot; + wdot[16] += qdot; + wdot[25] -= qdot; } { - // reaction 462: c3h3 + o2 => ch2co + hco - const amrex::Real k_f = 30100 * exp(-(1444.23183085955) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[48]); + // reaction 415: c2h4 + co + oh => c3h4-a + ho2 + const amrex::Real k_f = 1e-12; + const amrex::Real qf = k_f * (sc[4] * sc[6] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[7] += qdot; - wdot[20] += qdot; - wdot[48] -= qdot; + wdot[4] -= qdot; + wdot[6] -= qdot; + wdot[11] += qdot; + wdot[16] -= qdot; + wdot[25] += qdot; } { - // reaction 463: ch2co + hco => c3h3 + o2 - const amrex::Real k_f = 488100 * exp(-(29926.2951154067) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[20]); + // reaction 416: c3h4-a + ho2 => c3h3 + h2o2 + const amrex::Real k_f = 30000000 * exp(-(7045.03332126608) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[20] -= qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[25] -= qdot; wdot[48] += qdot; } { - // reaction 464: pc4h9o2 => o2 + pc4h9 + // reaction 417: c3h3 + h2o2 => c3h4-a + ho2 const amrex::Real k_f = - 6.155e+19 * exp((-1.38) * logT - (17869.2238027256) * invT); - const amrex::Real qf = k_f * (sc[46]); + 15510000000 * exp((-1.38) * logT - (22141.5332954077) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[31] += qdot; - wdot[46] -= qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[25] += qdot; + wdot[48] -= qdot; } { - // reaction 465: o2 + pc4h9 => pc4h9o2 - const amrex::Real k_f = 4520000; - const amrex::Real qf = k_f * (sc[3] * sc[31]); + // reaction 418: c3h6 + o2 => c3h5-a + ho2 + const amrex::Real k_f = 4000000 * exp(-(20078.3449656083) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[31] -= qdot; - wdot[46] += qdot; + wdot[11] += qdot; + wdot[26] -= qdot; + wdot[47] += qdot; } { - // reaction 466: ch2cho => ch2co + h + // reaction 419: c3h5-a + ho2 => c3h6 + o2 const amrex::Real k_f = - 3.094e+15 * exp((-0.26) * logT - (25573.4709561959) * invT); - const amrex::Real qf = k_f * (sc[23]); + 33320 * exp((0.34) * logT - (-279.788466187424) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[20] += qdot; - wdot[23] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[26] += qdot; + wdot[47] -= qdot; } { - // reaction 467: ch2co + h => ch2cho - const amrex::Real k_f = 50000000 * exp(-(6189.56498939805) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[20]); + // reaction 420: c3h6 + ch3 => c3h5-a + ch4 + const amrex::Real k_f = + 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[20] -= qdot; - wdot[23] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[26] -= qdot; + wdot[47] += qdot; } { - // reaction 468: ch2cho + o2 => ch2o + co + oh - const amrex::Real k_f = 20000000 * exp(-(2113.50999637982) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[23]); + // reaction 421: c3h5-a + ch4 => c3h6 + ch3 + const amrex::Real k_f = + 2.647e-05 * exp((3.51) * logT - (11664.5623133534) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[6] += qdot; - wdot[13] += qdot; - wdot[23] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[26] += qdot; + wdot[47] -= qdot; } { - // reaction 469: nc4ket13 => ch2cho + ch3cho + oh - const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - const amrex::Real qf = k_f * (sc[51]); + // reaction 422: c2h5 + c3h6 => c2h6 + c3h5-a + const amrex::Real k_f = 100000 * exp(-(4931.52332488625) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[23] += qdot; - wdot[24] += qdot; - wdot[51] -= qdot; + wdot[15] += qdot; + wdot[17] -= qdot; + wdot[26] -= qdot; + wdot[47] += qdot; } { - // reaction 470: c3h5-a + o2 => c3h4-a + ho2 + // reaction 423: c2h6 + c3h5-a => c2h5 + c3h6 const amrex::Real k_f = - 2.18e+15 * exp((-2.85) * logT - (15478.9446401532) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[47]); + 0.5369 * exp((1.33) * logT - (8272.88198582959) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[25] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + wdot[26] += qdot; wdot[47] -= qdot; } { - // reaction 471: c3h4-a + ho2 => c3h5-a + o2 - const amrex::Real k_f = - 26900000000000 * exp((-2.4) * logT - (10315.9416489968) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[25]); + // reaction 424: c3h5-a + ho2 => c2h3 + ch2o + oh + const amrex::Real k_f = 1e-24; + const amrex::Real qf = k_f * (sc[11] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; + wdot[4] += qdot; wdot[11] -= qdot; - wdot[25] -= qdot; + wdot[13] += qdot; + wdot[19] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 425: c2h3 + ch2o + oh => c3h5-a + ho2 + const amrex::Real k_f = 1e-42; + const amrex::Real qf = k_f * (sc[4] * sc[13] * sc[19]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[11] += qdot; + wdot[13] -= qdot; + wdot[19] -= qdot; wdot[47] += qdot; } { - // reaction 472: c3h5-a + o2 => ch2cho + ch2o - const amrex::Real k_f = - 7140000000 * exp((-1.21) * logT - (10592.7108151893) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[47]); + // reaction 426: c3h5-a + h => c3h4-a + h2 + const amrex::Real k_f = 18100000; + const amrex::Real qf = k_f * (sc[0] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[13] += qdot; - wdot[23] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[25] += qdot; wdot[47] -= qdot; } { - // reaction 473: ch2cho + ch2o => c3h5-a + o2 + // reaction 427: c3h4-a + h2 => c3h5-a + h const amrex::Real k_f = - 49440000000 * exp((-1.4) * logT - (44595.0609236143) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[23]); + 12300000 * exp((0.12) * logT - (23766.9231259569) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[13] -= qdot; - wdot[23] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[25] -= qdot; wdot[47] += qdot; } { - // reaction 474: c3h5-a + o2 => c2h2 + ch2o + oh - const amrex::Real k_f = - 9.72e+23 * exp((-5.71) * logT - (10793.9974815112) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[47]); + // reaction 428: c3h5-a + ch3 => c3h4-a + ch4 + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[9] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[13] += qdot; - wdot[18] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[25] += qdot; wdot[47] -= qdot; } { - // reaction 475: hcco + o2 => co2 + hco - const amrex::Real k_f = 240000 * exp(-(-429.747032597231) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[21]); + // reaction 429: c3h4-a + ch4 => c3h5-a + ch3 + const amrex::Real k_f = + 4921000 * exp((0.05) * logT - (24043.6922921495) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[7] += qdot; - wdot[8] += qdot; - wdot[21] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[25] -= qdot; + wdot[47] += qdot; } { - // reaction 476: co2 + hco => hcco + o2 - const amrex::Real k_f = 147400000 * exp(-(67229.7465515105) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[8]); + // reaction 430: c2h5 + c3h5-a => c2h6 + c3h4-a + const amrex::Real k_f = 400000; + const amrex::Real qf = k_f * (sc[17] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[7] -= qdot; - wdot[8] -= qdot; - wdot[21] += qdot; + wdot[15] += qdot; + wdot[17] -= qdot; + wdot[25] += qdot; + wdot[47] -= qdot; } { - // reaction 477: ch3 + o2 => ch2o + oh - const amrex::Real k_f = 747000 * exp(-(7170.83748771726) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[9]); + // reaction 431: c2h6 + c3h4-a => c2h5 + c3h5-a + const amrex::Real k_f = + 1802000 * exp((0.05) * logT - (20294.7281319043) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[9] -= qdot; - wdot[13] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + wdot[25] -= qdot; + wdot[47] += qdot; } { - // reaction 478: ch2o + oh => ch3 + o2 - const amrex::Real k_f = 777800 * exp(-(34102.9934415859) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[13]); + // reaction 432: c2h5 + c3h5-a => c2h4 + c3h6 + const amrex::Real k_f = 400000; + const amrex::Real qf = k_f * (sc[17] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[9] += qdot; - wdot[13] -= qdot; + wdot[16] += qdot; + wdot[17] -= qdot; + wdot[26] += qdot; + wdot[47] -= qdot; } { - // reaction 479: c2h4 + h2 => 2 ch3 + // reaction 433: c2h4 + c3h6 => c2h5 + c3h5-a const amrex::Real k_f = - 3767000 * exp((0.83) * logT - (42627.4837603178) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[16]); + 69370000000 * exp((-1.33) * logT - (26569.8399544892) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[9] += 2.000000 * qdot; wdot[16] -= qdot; + wdot[17] += qdot; + wdot[26] -= qdot; + wdot[47] += qdot; } { - // reaction 480: 2 ch3 => c2h4 + h2 - const amrex::Real k_f = 100000000 * exp(-(16102.933305751) * invT); - const amrex::Real qf = k_f * ((sc[9] * sc[9])); + // reaction 434: c2h3 + c3h5-a => c2h4 + c3h4-a + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[19] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[9] -= 2.000000 * qdot; wdot[16] += qdot; + wdot[19] -= qdot; + wdot[25] += qdot; + wdot[47] -= qdot; } { - // reaction 481: nc3h7cho + o2 => ho2 + nc3h7co + // reaction 435: c2h4 + c3h4-a => c2h3 + c3h5-a const amrex::Real k_f = - 20000000 * exp((0.5) * logT - (21235.7432969592) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[52]); + 16240000 * exp((0.05) * logT - (24250.0111251294) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[52] -= qdot; - wdot[53] += qdot; + wdot[16] -= qdot; + wdot[19] += qdot; + wdot[25] -= qdot; + wdot[47] += qdot; } { - // reaction 482: ho2 + nc3h7co => nc3h7cho + o2 - const amrex::Real k_f = 10 * exp((0.5) * logT - (2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[53]); + // reaction 436: c3h4-a + c3h6 => 2 c3h5-a + const amrex::Real k_f = + 839100000000 * exp((-1.29) * logT - (16953.369470961) * invT); + const amrex::Real qf = k_f * (sc[25] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[52] += qdot; - wdot[53] -= qdot; + wdot[25] -= qdot; + wdot[26] -= qdot; + wdot[47] += 2.000000 * qdot; } { - // reaction 483: nc3h7cho + oh => h2o + nc3h7co - const amrex::Real k_f = - 26900 * exp((0.76) * logT - (-171.093666373605) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[52]); + // reaction 437: 2 c3h5-a => c3h4-a + c3h6 + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * ((sc[47] * sc[47])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[52] -= qdot; - wdot[53] += qdot; + wdot[25] += qdot; + wdot[26] += qdot; + wdot[47] -= 2.000000 * qdot; } { - // reaction 484: h2o + nc3h7co => nc3h7cho + oh + // reaction 438: c3h5-a + o2 => c2h3cho + oh const amrex::Real k_f = - 18520 * exp((0.75) * logT - (15710.4243064233) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[53]); + 24700000 * exp((-0.44) * logT - (11584.0476468246) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[52] += qdot; - wdot[53] -= qdot; + wdot[41] += qdot; + wdot[47] -= qdot; } { - // reaction 485: h + nc3h7cho => h2 + nc3h7co - const amrex::Real k_f = 40000000 * exp(-(2113.50999637982) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[52]); + // reaction 439: c2h3cho + oh => c3h5-a + o2 + const amrex::Real k_f = + 190300000 * exp((-0.8) * logT - (37680.8639354574) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[52] -= qdot; - wdot[53] += qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[41] -= qdot; + wdot[47] += qdot; } { - // reaction 486: h2 + nc3h7co => h + nc3h7cho - const amrex::Real k_f = 18000000 * exp(-(12077.1999793133) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[53]); + // reaction 442: c3h4-a + o2 => c3h3 + ho2 + const amrex::Real k_f = 40000000 * exp(-(19705.9646329128) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[52] += qdot; - wdot[53] -= qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[25] -= qdot; + wdot[48] += qdot; } { - // reaction 487: nc3h7cho + o => nc3h7co + oh - const amrex::Real k_f = 5000000 * exp(-(900.757831790448) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[52]); + // reaction 443: c3h3 + ho2 => c3h4-a + o2 + const amrex::Real k_f = + 117500 * exp((0.3) * logT - (19.1222333005793) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[52] -= qdot; - wdot[53] += qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[25] += qdot; + wdot[48] -= qdot; } { - // reaction 488: nc3h7co + oh => nc3h7cho + o - const amrex::Real k_f = 1000000 * exp(-(9561.11665028967) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[53]); + // reaction 444: c3h3 + h => c3h2 + h2 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[0] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[52] += qdot; - wdot[53] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[48] -= qdot; + wdot[49] += qdot; } { - // reaction 489: ho2 + nc3h7cho => h2o2 + nc3h7co - const amrex::Real k_f = 2800000 * exp(-(6843.74665494419) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[52]); + // reaction 445: c3h2 + h2 => c3h3 + h + const amrex::Real k_f = + 38530 * exp((0.38) * logT - (2314.79666270171) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[49]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[52] -= qdot; - wdot[53] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[48] += qdot; + wdot[49] -= qdot; } { - // reaction 490: h2o2 + nc3h7co => ho2 + nc3h7cho - const amrex::Real k_f = 1000000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[53]); + // reaction 446: c3h4-a + oh => c3h3 + h2o + const amrex::Real k_f = 10 * exp((2) * logT - (503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[52] += qdot; - wdot[53] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[25] -= qdot; + wdot[48] += qdot; } { - // reaction 491: ch3 + nc3h7cho => ch4 + nc3h7co - const amrex::Real k_f = 1700000 * exp(-(4247.14865939183) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[52]); + // reaction 447: c3h3 + h2o => c3h4-a + oh + const amrex::Real k_f = + 7.003 * exp((1.97) * logT - (17371.0393035789) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[52] -= qdot; - wdot[53] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[25] += qdot; + wdot[48] -= qdot; } { - // reaction 492: ch4 + nc3h7co => ch3 + nc3h7cho - const amrex::Real k_f = 15000000 * exp(-(14090.0666425322) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[53]); + // reaction 448: c3h4-a + o => c2h4 + co + const amrex::Real k_f = 7800000 * exp(-(805.146665287552) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[52] += qdot; - wdot[53] -= qdot; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[16] += qdot; + wdot[25] -= qdot; } { - // reaction 493: ch3o2 + nc3h7cho => ch3o2h + nc3h7co - const amrex::Real k_f = 1000000 * exp(-(4780.55832514484) * invT); - const amrex::Real qf = k_f * (sc[38] * sc[52]); + // reaction 449: c2h4 + co => c3h4-a + o + const amrex::Real k_f = + 82800000 * exp((-0.21) * logT - (62801.439892429) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] -= qdot; - wdot[39] += qdot; - wdot[52] -= qdot; - wdot[53] += qdot; + wdot[2] += qdot; + wdot[6] -= qdot; + wdot[16] -= qdot; + wdot[25] += qdot; } { - // reaction 494: ch3o2h + nc3h7co => ch3o2 + nc3h7cho - const amrex::Real k_f = 25000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[53]); + // reaction 450: c3h2 + oh => c2h2 + hco + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[4] * sc[49]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[39] -= qdot; - wdot[52] += qdot; - wdot[53] -= qdot; + wdot[4] -= qdot; + wdot[7] += qdot; + wdot[18] += qdot; + wdot[49] -= qdot; } { - // reaction 495: nc3h7co => co + nc3h7 + // reaction 451: c2h2 + hco => c3h2 + oh const amrex::Real k_f = - 5.325e+15 * exp((-0.86) * logT - (6743.10332178324) * invT); - const amrex::Real qf = k_f * (sc[53]); + 290700000000000 * exp((-1.39) * logT - (39512.5725989866) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[28] += qdot; - wdot[53] -= qdot; + wdot[4] += qdot; + wdot[7] -= qdot; + wdot[18] -= qdot; + wdot[49] += qdot; } { - // reaction 496: co + nc3h7 => nc3h7co - const amrex::Real k_f = 150000 * exp(-(2415.43999586265) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[28]); + // reaction 452: c3h5-a => c3h4-a + h + const amrex::Real k_f = + 6.663e+15 * exp((-0.43) * logT - (31813.3576121744) * invT); + const amrex::Real qf = k_f * (sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[28] -= qdot; - wdot[53] += qdot; + wdot[0] += qdot; + wdot[25] += qdot; + wdot[47] -= qdot; } { - // reaction 497: c2h5coch2 => c2h5 + ch2co - const amrex::Real k_f = 15700000000000 * exp(-(15096.4999741416) * invT); - const amrex::Real qf = k_f * (sc[54]); + // reaction 453: c3h4-a + h => c3h5-a + const amrex::Real k_f = + 240000 * exp((0.69) * logT - (1513.17251407479) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[20] += qdot; - wdot[54] -= qdot; + wdot[0] -= qdot; + wdot[25] -= qdot; + wdot[47] += qdot; } { - // reaction 498: c2h5 + ch2co => c2h5coch2 - const amrex::Real k_f = 211000 * exp(-(3698.64249366469) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[20]); + // reaction 454: c3h4-a + h => c3h3 + h2 + const amrex::Real k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[20] -= qdot; - wdot[54] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[25] -= qdot; + wdot[48] += qdot; } { - // reaction 499: nc3h7coch2 => ch2co + nc3h7 + // reaction 455: c3h3 + h2 => c3h4-a + h const amrex::Real k_f = - 1.226e+18 * exp((-1.4) * logT - (21864.7641292151) * invT); - const amrex::Real qf = k_f * (sc[55]); + 3.235 * exp((1.97) * logT - (11755.1413131983) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[28] += qdot; - wdot[55] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[25] += qdot; + wdot[48] -= qdot; } { - // reaction 500: ch2co + nc3h7 => nc3h7coch2 - const amrex::Real k_f = 100000 * exp(-(5837.31332333475) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[28]); + // reaction 456: c3h4-a + ch3 => c3h3 + ch4 + const amrex::Real k_f = + 3.67e-08 * exp((4.01) * logT - (3436.96982744624) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[28] -= qdot; - wdot[55] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[25] -= qdot; + wdot[48] += qdot; } { - // reaction 501: nc4h9cho + o2 => ho2 + nc4h9co + // reaction 457: c3h3 + ch4 => c3h4-a + ch3 const amrex::Real k_f = - 20000000 * exp((0.5) * logT - (21235.7432969592) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[56]); + 1.551e-07 * exp((3.98) * logT - (12917.5718112072) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[56] -= qdot; - wdot[57] += qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[25] += qdot; + wdot[48] -= qdot; } { - // reaction 502: ho2 + nc4h9co => nc4h9cho + o2 - const amrex::Real k_f = 10 * exp(-(20128.6666321888) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[57]); + // reaction 458: c3h4-a + c3h5-a => c3h3 + c3h6 + const amrex::Real k_f = 200000 * exp(-(3874.76832669634) * invT); + const amrex::Real qf = k_f * (sc[25] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[56] += qdot; - wdot[57] -= qdot; + wdot[25] -= qdot; + wdot[26] += qdot; + wdot[47] -= qdot; + wdot[48] += qdot; } { - // reaction 503: nc4h9cho + oh => h2o + nc4h9co + // reaction 459: c3h3 + c3h6 => c3h4-a + c3h5-a const amrex::Real k_f = - 26900 * exp((0.76) * logT - (-171.093666373605) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[56]); + 26440000000000 * exp((-2.71) * logT - (21205.5502970109) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[56] -= qdot; - wdot[57] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + wdot[47] += qdot; + wdot[48] -= qdot; } { - // reaction 504: h2o + nc4h9co => nc4h9cho + oh - const amrex::Real k_f = - 21430 * exp((0.73) * logT - (15720.4886397394) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[57]); + // reaction 460: c3h3 + oh => c3h2 + h2o + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[4] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[56] += qdot; - wdot[57] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[48] -= qdot; + wdot[49] += qdot; } { - // reaction 505: h + nc4h9cho => h2 + nc4h9co - const amrex::Real k_f = 40000000 * exp(-(2113.50999637982) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[56]); + // reaction 461: c3h2 + h2o => c3h3 + oh + const amrex::Real k_f = 1343000000 * exp(-(7890.437319818) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[49]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[56] -= qdot; - wdot[57] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[48] += qdot; + wdot[49] -= qdot; } { - // reaction 506: h2 + nc4h9co => h + nc4h9cho - const amrex::Real k_f = 18000000 * exp(-(12077.1999793133) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[57]); + // reaction 462: c3h3 + o2 => ch2co + hco + const amrex::Real k_f = 30100 * exp(-(1444.23183085955) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[56] += qdot; - wdot[57] -= qdot; + wdot[3] -= qdot; + wdot[7] += qdot; + wdot[20] += qdot; + wdot[48] -= qdot; } { - // reaction 507: nc4h9cho + o => nc4h9co + oh - const amrex::Real k_f = 5000000 * exp(-(900.757831790448) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[56]); + // reaction 463: ch2co + hco => c3h3 + o2 + const amrex::Real k_f = 488100 * exp(-(29926.2951154067) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[56] -= qdot; - wdot[57] += qdot; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[20] -= qdot; + wdot[48] += qdot; } { - // reaction 508: nc4h9co + oh => nc4h9cho + o - const amrex::Real k_f = 1000000 * exp(-(9561.11665028967) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[57]); + // reaction 464: pc4h9o2 => o2 + pc4h9 + const amrex::Real k_f = + 6.155e+19 * exp((-1.38) * logT - (17869.2238027256) * invT); + const amrex::Real qf = k_f * (sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[56] += qdot; - wdot[57] -= qdot; + wdot[3] += qdot; + wdot[31] += qdot; + wdot[46] -= qdot; } { - // reaction 509: ho2 + nc4h9cho => h2o2 + nc4h9co - const amrex::Real k_f = 2800000 * exp(-(6843.74665494419) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[56]); + // reaction 465: o2 + pc4h9 => pc4h9o2 + const amrex::Real k_f = 4520000; + const amrex::Real qf = k_f * (sc[3] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[56] -= qdot; - wdot[57] += qdot; + wdot[3] -= qdot; + wdot[31] -= qdot; + wdot[46] += qdot; } { - // reaction 510: h2o2 + nc4h9co => ho2 + nc4h9cho - const amrex::Real k_f = 1000000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[57]); + // reaction 466: ch2cho => ch2co + h + const amrex::Real k_f = + 3.094e+15 * exp((-0.26) * logT - (25573.4709561959) * invT); + const amrex::Real qf = k_f * (sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[56] += qdot; - wdot[57] -= qdot; + wdot[0] += qdot; + wdot[20] += qdot; + wdot[23] -= qdot; } { - // reaction 511: ch3 + nc4h9cho => ch4 + nc4h9co - const amrex::Real k_f = 1700000 * exp(-(4247.14865939183) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[56]); + // reaction 467: ch2co + h => ch2cho + const amrex::Real k_f = 50000000 * exp(-(6189.56498939805) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[56] -= qdot; - wdot[57] += qdot; + wdot[0] -= qdot; + wdot[20] -= qdot; + wdot[23] += qdot; } { - // reaction 512: ch4 + nc4h9co => ch3 + nc4h9cho - const amrex::Real k_f = 15000000 * exp(-(14090.0666425322) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[57]); + // reaction 468: ch2cho + o2 => ch2o + co + oh + const amrex::Real k_f = 20000000 * exp(-(2113.50999637982) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[56] += qdot; - wdot[57] -= qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[6] += qdot; + wdot[13] += qdot; + wdot[23] -= qdot; } { - // reaction 513: ch3o2 + nc4h9cho => ch3o2h + nc4h9co - const amrex::Real k_f = 1000000 * exp(-(4780.55832514484) * invT); - const amrex::Real qf = k_f * (sc[38] * sc[56]); + // reaction 469: nc4ket13 => ch2cho + ch3cho + oh + const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + const amrex::Real qf = k_f * (sc[51]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] -= qdot; - wdot[39] += qdot; - wdot[56] -= qdot; - wdot[57] += qdot; + wdot[4] += qdot; + wdot[23] += qdot; + wdot[24] += qdot; + wdot[51] -= qdot; } { - // reaction 514: ch3o2h + nc4h9co => ch3o2 + nc4h9cho - const amrex::Real k_f = 25000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[57]); + // reaction 470: c3h5-a + o2 => c3h4-a + ho2 + const amrex::Real k_f = + 2.18e+15 * exp((-2.85) * logT - (15478.9446401532) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[39] -= qdot; - wdot[56] += qdot; - wdot[57] -= qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[25] += qdot; + wdot[47] -= qdot; } { - // reaction 515: nc4h9co => co + pc4h9 - const amrex::Real k_f = 100000000000 * exp(-(4830.87999172531) * invT); - const amrex::Real qf = k_f * (sc[57]); + // reaction 471: c3h4-a + ho2 => c3h5-a + o2 + const amrex::Real k_f = + 26900000000000 * exp((-2.4) * logT - (10315.9416489968) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[31] += qdot; - wdot[57] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[25] -= qdot; + wdot[47] += qdot; } { - // reaction 516: co + pc4h9 => nc4h9co - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[6] * sc[31]); + // reaction 472: c3h5-a + o2 => ch2cho + ch2o + const amrex::Real k_f = + 7140000000 * exp((-1.21) * logT - (10592.7108151893) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[31] -= qdot; - wdot[57] += qdot; + wdot[3] -= qdot; + wdot[13] += qdot; + wdot[23] += qdot; + wdot[47] -= qdot; } { - // reaction 517: ch2(s) + ch4 => 2 ch3 - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[10] * sc[50]); + // reaction 473: ch2cho + ch2o => c3h5-a + o2 + const amrex::Real k_f = + 49440000000 * exp((-1.4) * logT - (44595.0609236143) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += 2.000000 * qdot; - wdot[10] -= qdot; - wdot[50] -= qdot; + wdot[3] += qdot; + wdot[13] -= qdot; + wdot[23] -= qdot; + wdot[47] += qdot; } { - // reaction 518: 2 ch3 => ch2(s) + ch4 + // reaction 474: c3h5-a + o2 => c2h2 + ch2o + oh const amrex::Real k_f = - 5429000000 * exp((-0.89) * logT - (7875.34081984386) * invT); - const amrex::Real qf = k_f * ((sc[9] * sc[9])); + 9.72e+23 * exp((-5.71) * logT - (10793.9974815112) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= 2.000000 * qdot; - wdot[10] += qdot; - wdot[50] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[13] += qdot; + wdot[18] += qdot; + wdot[47] -= qdot; } { - // reaction 519: c2h6 + ch2(s) => c2h5 + ch3 - const amrex::Real k_f = 120000000; - const amrex::Real qf = k_f * (sc[15] * sc[50]); + // reaction 475: hcco + o2 => co2 + hco + const amrex::Real k_f = 240000 * exp(-(-429.747032597231) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[15] -= qdot; - wdot[17] += qdot; - wdot[50] -= qdot; + wdot[3] -= qdot; + wdot[7] += qdot; + wdot[8] += qdot; + wdot[21] -= qdot; } { - // reaction 520: c2h5 + ch3 => c2h6 + ch2(s) - const amrex::Real k_f = - 104100000 * exp((-0.33) * logT - (9973.75431624954) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[17]); + // reaction 476: co2 + hco => hcco + o2 + const amrex::Real k_f = 147400000 * exp(-(67229.7465515105) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[8]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[15] += qdot; - wdot[17] -= qdot; - wdot[50] += qdot; + wdot[3] += qdot; + wdot[7] -= qdot; + wdot[8] -= qdot; + wdot[21] += qdot; } { - // reaction 521: ch2(s) + o2 => co + h + oh - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[3] * sc[50]); + // reaction 477: ch3 + o2 => ch2o + oh + const amrex::Real k_f = 747000 * exp(-(7170.83748771726) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; wdot[3] -= qdot; wdot[4] += qdot; - wdot[6] += qdot; - wdot[50] -= qdot; + wdot[9] -= qdot; + wdot[13] += qdot; } { - // reaction 522: ch2(s) + h2 => ch3 + h - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[1] * sc[50]); + // reaction 478: ch2o + oh => ch3 + o2 + const amrex::Real k_f = 777800 * exp(-(34102.9934415859) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; + wdot[3] += qdot; + wdot[4] -= qdot; wdot[9] += qdot; - wdot[50] -= qdot; + wdot[13] -= qdot; } { - // reaction 523: ch3 + h => ch2(s) + h2 + // reaction 479: c2h4 + h2 => 2 ch3 const amrex::Real k_f = - 248200000000 * exp((-0.89) * logT - (8116.88481943013) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[9]); + 3767000 * exp((0.83) * logT - (42627.4837603178) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[16]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[9] += 2.000000 * qdot; + wdot[16] -= qdot; + } + + { + // reaction 480: 2 ch3 => c2h4 + h2 + const amrex::Real k_f = 100000000 * exp(-(16102.933305751) * invT); + const amrex::Real qf = k_f * ((sc[9] * sc[9])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; wdot[1] += qdot; - wdot[9] -= qdot; - wdot[50] += qdot; + wdot[9] -= 2.000000 * qdot; + wdot[16] += qdot; } { - // reaction 524: ch2(s) + o => co + 2 h - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[50]); + // reaction 481: nc3h7cho + o2 => ho2 + nc3h7co + const amrex::Real k_f = + 20000000 * exp((0.5) * logT - (21235.7432969592) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[52]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[2] -= qdot; - wdot[6] += qdot; - wdot[50] -= qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[52] -= qdot; + wdot[53] += qdot; } { - // reaction 525: ch2(s) + oh => ch2o + h - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[4] * sc[50]); + // reaction 482: ho2 + nc3h7co => nc3h7cho + o2 + const amrex::Real k_f = 10 * exp((0.5) * logT - (2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[53]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[13] += qdot; - wdot[50] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[52] += qdot; + wdot[53] -= qdot; } { - // reaction 526: ch2o + h => ch2(s) + oh + // reaction 483: nc3h7cho + oh => h2o + nc3h7co const amrex::Real k_f = - 3194000000000 * exp((-0.89) * logT - (44212.6162576027) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[13]); + 26900 * exp((0.76) * logT - (-171.093666373605) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[52]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[13] -= qdot; - wdot[50] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[52] -= qdot; + wdot[53] += qdot; } { - // reaction 527: ch2(s) + co2 => ch2o + co - const amrex::Real k_f = 3000000; - const amrex::Real qf = k_f * (sc[8] * sc[50]); + // reaction 484: h2o + nc3h7co => nc3h7cho + oh + const amrex::Real k_f = + 18520 * exp((0.75) * logT - (15710.4243064233) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[53]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[8] -= qdot; - wdot[13] += qdot; - wdot[50] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[52] += qdot; + wdot[53] -= qdot; } { - // reaction 528: ch2o + co => ch2(s) + co2 - const amrex::Real k_f = - 2852000000 * exp((-0.89) * logT - (32970.7559435252) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[13]); + // reaction 485: h + nc3h7cho => h2 + nc3h7co + const amrex::Real k_f = 40000000 * exp(-(2113.50999637982) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[52]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[8] += qdot; - wdot[13] -= qdot; - wdot[50] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[52] -= qdot; + wdot[53] += qdot; } { - // reaction 529: ch2(s) + ch3 => c2h4 + h - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[9] * sc[50]); + // reaction 486: h2 + nc3h7co => h + nc3h7cho + const amrex::Real k_f = 18000000 * exp(-(12077.1999793133) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[53]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[9] -= qdot; - wdot[16] += qdot; - wdot[50] -= qdot; + wdot[1] -= qdot; + wdot[52] += qdot; + wdot[53] -= qdot; } { - // reaction 530: c2h4 + h => ch2(s) + ch3 - const amrex::Real k_f = - 2671000000 * exp((-0.06) * logT - (34641.4352739969) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[16]); + // reaction 487: nc3h7cho + o => nc3h7co + oh + const amrex::Real k_f = 5000000 * exp(-(900.757831790448) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[52]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[9] += qdot; - wdot[16] -= qdot; - wdot[50] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[52] -= qdot; + wdot[53] += qdot; } { - // reaction 531: ch2(s) + ch2co => c2h4 + co - const amrex::Real k_f = 160000000; - const amrex::Real qf = k_f * (sc[20] * sc[50]); + // reaction 488: nc3h7co + oh => nc3h7cho + o + const amrex::Real k_f = 1000000 * exp(-(9561.11665028967) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[53]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[16] += qdot; - wdot[20] -= qdot; - wdot[50] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[52] += qdot; + wdot[53] -= qdot; } { - // reaction 532: c2h4 + co => ch2(s) + ch2co - const amrex::Real k_f = - 4596000000 * exp((-0.06) * logT - (53139.6799089784) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[16]); + // reaction 489: ho2 + nc3h7cho => h2o2 + nc3h7co + const amrex::Real k_f = 2800000 * exp(-(6843.74665494419) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[52]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[16] -= qdot; - wdot[20] += qdot; - wdot[50] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[52] -= qdot; + wdot[53] += qdot; } { - // reaction 533: nc7h16 => c7h15-1 + h - const amrex::Real k_f = - 1.34e+88 * exp((-21.17) * logT - (71859.339876914) * invT); - const amrex::Real qf = k_f * (sc[58]); + // reaction 490: h2o2 + nc3h7co => ho2 + nc3h7cho + const amrex::Real k_f = 1000000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[53]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[52] += qdot; + wdot[53] -= qdot; } { - // reaction 534: c7h15-1 + h => nc7h16 - const amrex::Real k_f = - 3.374e+76 * exp((-20.22) * logT - (19932.4121325249) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[59]); + // reaction 491: ch3 + nc3h7cho => ch4 + nc3h7co + const amrex::Real k_f = 1700000 * exp(-(4247.14865939183) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[52] -= qdot; + wdot[53] += qdot; + } + + { + // reaction 492: ch4 + nc3h7co => ch3 + nc3h7cho + const amrex::Real k_f = 15000000 * exp(-(14090.0666425322) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[53]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[52] += qdot; + wdot[53] -= qdot; } { - // reaction 535: nc7h16 => c7h15-2 + h - const amrex::Real k_f = - 6.5e+87 * exp((-21.01) * logT - (70198.7248797584) * invT); - const amrex::Real qf = k_f * (sc[58]); + // reaction 493: ch3o2 + nc3h7cho => ch3o2h + nc3h7co + const amrex::Real k_f = 1000000 * exp(-(4780.55832514484) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[52]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[58] -= qdot; - wdot[60] += qdot; + wdot[38] -= qdot; + wdot[39] += qdot; + wdot[52] -= qdot; + wdot[53] += qdot; } { - // reaction 536: c7h15-2 + h => nc7h16 - const amrex::Real k_f = - 5.207e+74 * exp((-19.67) * logT - (19570.0961331455) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[60]); + // reaction 494: ch3o2h + nc3h7co => ch3o2 + nc3h7cho + const amrex::Real k_f = 25000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[53]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[58] += qdot; - wdot[60] -= qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + wdot[52] += qdot; + wdot[53] -= qdot; } { - // reaction 537: nc7h16 => c7h15-3 + h + // reaction 495: nc3h7co => co + nc3h7 const amrex::Real k_f = - 6.5e+87 * exp((-21.01) * logT - (70198.7248797584) * invT); - const amrex::Real qf = k_f * (sc[58]); + 5.325e+15 * exp((-0.86) * logT - (6743.10332178324) * invT); + const amrex::Real qf = k_f * (sc[53]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[58] -= qdot; - wdot[61] += qdot; + wdot[6] += qdot; + wdot[28] += qdot; + wdot[53] -= qdot; } { - // reaction 538: c7h15-3 + h => nc7h16 - const amrex::Real k_f = - 5.207e+74 * exp((-19.67) * logT - (19570.0961331455) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[61]); + // reaction 496: co + nc3h7 => nc3h7co + const amrex::Real k_f = 150000 * exp(-(2415.43999586265) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[58] += qdot; - wdot[61] -= qdot; + wdot[6] -= qdot; + wdot[28] -= qdot; + wdot[53] += qdot; } { - // reaction 539: nc7h16 => c7h15-4 + h - const amrex::Real k_f = - 3.25e+87 * exp((-21.01) * logT - (70198.7248797584) * invT); - const amrex::Real qf = k_f * (sc[58]); + // reaction 497: c2h5coch2 => c2h5 + ch2co + const amrex::Real k_f = 15700000000000 * exp(-(15096.4999741416) * invT); + const amrex::Real qf = k_f * (sc[54]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[58] -= qdot; - wdot[62] += qdot; + wdot[17] += qdot; + wdot[20] += qdot; + wdot[54] -= qdot; } { - // reaction 540: c7h15-4 + h => nc7h16 - const amrex::Real k_f = - 5.187e+74 * exp((-19.67) * logT - (19570.0961331455) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[62]); + // reaction 498: c2h5 + ch2co => c2h5coch2 + const amrex::Real k_f = 211000 * exp(-(3698.64249366469) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; + wdot[17] -= qdot; + wdot[20] -= qdot; + wdot[54] += qdot; } { - // reaction 541: nc7h16 => nc3h7 + pc4h9 + // reaction 499: nc3h7coch2 => ch2co + nc3h7 const amrex::Real k_f = - 1.415e+78 * exp((-17.71) * logT - (60738.2515626297) * invT); - const amrex::Real qf = k_f * (sc[58]); + 1.226e+18 * exp((-1.4) * logT - (21864.7641292151) * invT); + const amrex::Real qf = k_f * (sc[55]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[20] += qdot; wdot[28] += qdot; - wdot[31] += qdot; - wdot[58] -= qdot; + wdot[55] -= qdot; } { - // reaction 542: nc3h7 + pc4h9 => nc7h16 - const amrex::Real k_f = - 1.363e+62 * exp((-16.11) * logT - (16334.4129720212) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[31]); + // reaction 500: ch2co + nc3h7 => nc3h7coch2 + const amrex::Real k_f = 100000 * exp(-(5837.31332333475) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[20] -= qdot; wdot[28] -= qdot; - wdot[31] -= qdot; - wdot[58] += qdot; + wdot[55] += qdot; } { - // reaction 543: h + nc7h16 => c7h15-1 + h2 + // reaction 501: nc4h9cho + o2 => ho2 + nc4h9co const amrex::Real k_f = - 0.188 * exp((2.75) * logT - (3160.20066125364) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[58]); + 20000000 * exp((0.5) * logT - (21235.7432969592) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[56] -= qdot; + wdot[57] += qdot; } { - // reaction 544: c7h15-1 + h2 => h + nc7h16 - const amrex::Real k_f = - 0.008926 * exp((2.7) * logT - (5308.93582423979) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[59]); + // reaction 502: ho2 + nc4h9co => nc4h9cho + o2 + const amrex::Real k_f = 10 * exp(-(20128.6666321888) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[56] += qdot; + wdot[57] -= qdot; } { - // reaction 545: h + nc7h16 => c7h15-2 + h2 - const amrex::Real k_f = 2.6 * exp((2.4) * logT - (2249.8817128129) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[58]); + // reaction 503: nc4h9cho + oh => h2o + nc4h9co + const amrex::Real k_f = + 26900 * exp((0.76) * logT - (-171.093666373605) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[58] -= qdot; - wdot[60] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[56] -= qdot; + wdot[57] += qdot; } { - // reaction 546: c7h15-2 + h2 => h + nc7h16 + // reaction 504: h2o + nc4h9co => nc4h9cho + oh const amrex::Real k_f = - 0.003928 * exp((2.74) * logT - (5666.21965696114) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[60]); + 21430 * exp((0.73) * logT - (15720.4886397394) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[58] += qdot; - wdot[60] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[56] += qdot; + wdot[57] -= qdot; } { - // reaction 547: h + nc7h16 => c7h15-3 + h2 - const amrex::Real k_f = 2.6 * exp((2.4) * logT - (2249.8817128129) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[58]); + // reaction 505: h + nc4h9cho => h2 + nc4h9co + const amrex::Real k_f = 40000000 * exp(-(2113.50999637982) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; wdot[1] += qdot; - wdot[58] -= qdot; - wdot[61] += qdot; + wdot[56] -= qdot; + wdot[57] += qdot; } { - // reaction 548: c7h15-3 + h2 => h + nc7h16 - const amrex::Real k_f = - 0.003928 * exp((2.74) * logT - (5666.21965696114) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[61]); + // reaction 506: h2 + nc4h9co => h + nc4h9cho + const amrex::Real k_f = 18000000 * exp(-(12077.1999793133) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[58] += qdot; - wdot[61] -= qdot; + wdot[56] += qdot; + wdot[57] -= qdot; } { - // reaction 549: h + nc7h16 => c7h15-4 + h2 - const amrex::Real k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[58]); + // reaction 507: nc4h9cho + o => nc4h9co + oh + const amrex::Real k_f = 5000000 * exp(-(900.757831790448) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[58] -= qdot; - wdot[62] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[56] -= qdot; + wdot[57] += qdot; } { - // reaction 550: c7h15-4 + h2 => h + nc7h16 - const amrex::Real k_f = - 0.003913 * exp((2.74) * logT - (5666.21965696114) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[62]); + // reaction 508: nc4h9co + oh => nc4h9cho + o + const amrex::Real k_f = 1000000 * exp(-(9561.11665028967) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[56] += qdot; + wdot[57] -= qdot; } { - // reaction 551: nc7h16 + o => c7h15-1 + oh - const amrex::Real k_f = - 0.193 * exp((2.68) * logT - (1869.95313013034) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[58]); + // reaction 509: ho2 + nc4h9cho => h2o2 + nc4h9co + const amrex::Real k_f = 2800000 * exp(-(6843.74665494419) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[56] -= qdot; + wdot[57] += qdot; } { - // reaction 552: c7h15-1 + oh => nc7h16 + o - const amrex::Real k_f = - 0.004025 * exp((2.63) * logT - (2965.45581158721) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[59]); + // reaction 510: h2o2 + nc4h9co => ho2 + nc4h9cho + const amrex::Real k_f = 1000000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; - } - - { - // reaction 553: nc7h16 + o => c7h15-2 + oh - const amrex::Real k_f = - 0.0954 * exp((2.71) * logT - (1059.77429818474) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[58]); + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[56] += qdot; + wdot[57] -= qdot; + } + + { + // reaction 511: ch3 + nc4h9cho => ch4 + nc4h9co + const amrex::Real k_f = 1700000 * exp(-(4247.14865939183) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[58] -= qdot; - wdot[60] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[56] -= qdot; + wdot[57] += qdot; } { - // reaction 554: c7h15-2 + oh => nc7h16 + o - const amrex::Real k_f = - 6.33e-05 * exp((3.05) * logT - (3420.86689414048) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[60]); + // reaction 512: ch4 + nc4h9co => ch3 + nc4h9cho + const amrex::Real k_f = 15000000 * exp(-(14090.0666425322) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[58] += qdot; - wdot[60] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[56] += qdot; + wdot[57] -= qdot; } { - // reaction 555: nc7h16 + o => c7h15-3 + oh - const amrex::Real k_f = - 0.0954 * exp((2.71) * logT - (1059.77429818474) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[58]); + // reaction 513: ch3o2 + nc4h9cho => ch3o2h + nc4h9co + const amrex::Real k_f = 1000000 * exp(-(4780.55832514484) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[58] -= qdot; - wdot[61] += qdot; + wdot[38] -= qdot; + wdot[39] += qdot; + wdot[56] -= qdot; + wdot[57] += qdot; } { - // reaction 556: c7h15-3 + oh => nc7h16 + o - const amrex::Real k_f = - 6.33e-05 * exp((3.05) * logT - (3420.86689414048) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[61]); + // reaction 514: ch3o2h + nc4h9co => ch3o2 + nc4h9cho + const amrex::Real k_f = 25000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[58] += qdot; - wdot[61] -= qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + wdot[56] += qdot; + wdot[57] -= qdot; } { - // reaction 557: nc7h16 + o => c7h15-4 + oh - const amrex::Real k_f = - 0.0477 * exp((2.71) * logT - (1059.77429818474) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[58]); + // reaction 515: nc4h9co => co + pc4h9 + const amrex::Real k_f = 100000000000 * exp(-(4830.87999172531) * invT); + const amrex::Real qf = k_f * (sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[58] -= qdot; - wdot[62] += qdot; + wdot[6] += qdot; + wdot[31] += qdot; + wdot[57] -= qdot; } { - // reaction 558: c7h15-4 + oh => nc7h16 + o - const amrex::Real k_f = - 6.306e-05 * exp((3.05) * logT - (3420.86689414048) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[62]); + // reaction 516: co + pc4h9 => nc4h9co + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[6] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; + wdot[6] -= qdot; + wdot[31] -= qdot; + wdot[57] += qdot; } { - // reaction 559: nc7h16 + oh => c7h15-1 + h2o - const amrex::Real k_f = - 10500 * exp((0.97) * logT - (800.114498629504) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[58]); + // reaction 517: ch2(s) + ch4 => 2 ch3 + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[10] * sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[9] += 2.000000 * qdot; + wdot[10] -= qdot; + wdot[50] -= qdot; } { - // reaction 560: c7h15-1 + h2o => nc7h16 + oh + // reaction 518: 2 ch3 => ch2(s) + ch4 const amrex::Real k_f = - 15000 * exp((1.05) * logT - (11740.0448132241) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[59]); + 5429000000 * exp((-0.89) * logT - (7875.34081984386) * invT); + const amrex::Real qf = k_f * ((sc[9] * sc[9])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[9] -= 2.000000 * qdot; + wdot[10] += qdot; + wdot[50] += qdot; } { - // reaction 561: nc7h16 + oh => c7h15-2 + h2o - const amrex::Real k_f = - 94 * exp((1.61) * logT - (-17.6125833031652) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[58]); + // reaction 519: c2h6 + ch2(s) => c2h5 + ch3 + const amrex::Real k_f = 120000000; + const amrex::Real qf = k_f * (sc[15] * sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[58] -= qdot; - wdot[60] += qdot; + wdot[9] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + wdot[50] -= qdot; } { - // reaction 562: c7h15-2 + h2o => nc7h16 + oh + // reaction 520: c2h5 + ch3 => c2h6 + ch2(s) const amrex::Real k_f = - 0.6148 * exp((1.95) * logT - (11025.4771477814) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[60]); + 104100000 * exp((-0.33) * logT - (9973.75431624954) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[58] += qdot; - wdot[60] -= qdot; + wdot[9] -= qdot; + wdot[15] += qdot; + wdot[17] -= qdot; + wdot[50] += qdot; } { - // reaction 563: nc7h16 + oh => c7h15-3 + h2o - const amrex::Real k_f = - 94 * exp((1.61) * logT - (-17.6125833031652) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[58]); + // reaction 521: ch2(s) + o2 => co + h + oh + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[3] * sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[58] -= qdot; - wdot[61] += qdot; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[6] += qdot; + wdot[50] -= qdot; } { - // reaction 564: c7h15-3 + h2o => nc7h16 + oh - const amrex::Real k_f = - 0.6148 * exp((1.95) * logT - (11025.4771477814) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[61]); + // reaction 522: ch2(s) + h2 => ch3 + h + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[1] * sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[58] += qdot; - wdot[61] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[9] += qdot; + wdot[50] -= qdot; } { - // reaction 565: nc7h16 + oh => c7h15-4 + h2o + // reaction 523: ch3 + h => ch2(s) + h2 const amrex::Real k_f = - 47 * exp((1.61) * logT - (-17.6125833031652) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[58]); + 248200000000 * exp((-0.89) * logT - (8116.88481943013) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[58] -= qdot; - wdot[62] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[9] -= qdot; + wdot[50] += qdot; } { - // reaction 566: c7h15-4 + h2o => nc7h16 + oh - const amrex::Real k_f = - 0.6125 * exp((1.95) * logT - (11025.4771477814) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[62]); + // reaction 524: ch2(s) + o => co + 2 h + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; + wdot[0] += 2.000000 * qdot; + wdot[2] -= qdot; + wdot[6] += qdot; + wdot[50] -= qdot; } { - // reaction 567: ho2 + nc7h16 => c7h15-1 + h2o2 - const amrex::Real k_f = 16800000 * exp(-(10285.7486490485) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[58]); + // reaction 525: ch2(s) + oh => ch2o + h + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[4] * sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[13] += qdot; + wdot[50] -= qdot; } { - // reaction 568: c7h15-1 + h2o2 => ho2 + nc7h16 + // reaction 526: ch2o + h => ch2(s) + oh const amrex::Real k_f = - 20500000 * exp((-0.38) * logT - (4226.51677609384) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[59]); + 3194000000000 * exp((-0.89) * logT - (44212.6162576027) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[13] -= qdot; + wdot[50] += qdot; } { - // reaction 569: ho2 + nc7h16 => c7h15-2 + h2o2 - const amrex::Real k_f = 11200000 * exp(-(8901.90281808549) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[58]); + // reaction 527: ch2(s) + co2 => ch2o + co + const amrex::Real k_f = 3000000; + const amrex::Real qf = k_f * (sc[8] * sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[58] -= qdot; - wdot[60] += qdot; + wdot[6] += qdot; + wdot[8] -= qdot; + wdot[13] += qdot; + wdot[50] -= qdot; } { - // reaction 570: c7h15-2 + h2o2 => ho2 + nc7h16 + // reaction 528: ch2o + co => ch2(s) + co2 const amrex::Real k_f = - 434800 * exp((0.01) * logT - (4108.76407629554) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[60]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[58] += qdot; - wdot[60] -= qdot; + 2852000000 * exp((-0.89) * logT - (32970.7559435252) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[13]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[8] += qdot; + wdot[13] -= qdot; + wdot[50] += qdot; } { - // reaction 571: ho2 + nc7h16 => c7h15-3 + h2o2 - const amrex::Real k_f = 11200000 * exp(-(8901.90281808549) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[58]); + // reaction 529: ch2(s) + ch3 => c2h4 + h + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[9] * sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[58] -= qdot; - wdot[61] += qdot; + wdot[0] += qdot; + wdot[9] -= qdot; + wdot[16] += qdot; + wdot[50] -= qdot; } { - // reaction 572: c7h15-3 + h2o2 => ho2 + nc7h16 + // reaction 530: c2h4 + h => ch2(s) + ch3 const amrex::Real k_f = - 434800 * exp((0.01) * logT - (4108.76407629554) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[61]); + 2671000000 * exp((-0.06) * logT - (34641.4352739969) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[58] += qdot; - wdot[61] -= qdot; + wdot[0] -= qdot; + wdot[9] += qdot; + wdot[16] -= qdot; + wdot[50] += qdot; } { - // reaction 573: ho2 + nc7h16 => c7h15-4 + h2o2 - const amrex::Real k_f = 5600000 * exp(-(8901.90281808549) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[58]); + // reaction 531: ch2(s) + ch2co => c2h4 + co + const amrex::Real k_f = 160000000; + const amrex::Real qf = k_f * (sc[20] * sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[58] -= qdot; - wdot[62] += qdot; + wdot[6] += qdot; + wdot[16] += qdot; + wdot[20] -= qdot; + wdot[50] -= qdot; } { - // reaction 574: c7h15-4 + h2o2 => ho2 + nc7h16 + // reaction 532: c2h4 + co => ch2(s) + ch2co const amrex::Real k_f = - 433200 * exp((0.01) * logT - (4108.76407629554) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[62]); + 4596000000 * exp((-0.06) * logT - (53139.6799089784) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[12] -= qdot; - wdot[58] += qdot; - wdot[62] -= qdot; + wdot[6] -= qdot; + wdot[16] -= qdot; + wdot[20] += qdot; + wdot[50] += qdot; } { - // reaction 575: ch3 + nc7h16 => c7h15-1 + ch4 + // reaction 533: nc7h16 => c7h15-1 + h const amrex::Real k_f = - 9.04e-07 * exp((3.65) * logT - (3600.01202716696) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[58]); + 1.34e+88 * exp((-21.17) * logT - (71859.339876914) * invT); + const amrex::Real qf = k_f * (sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; + wdot[0] += qdot; wdot[58] -= qdot; wdot[59] += qdot; } { - // reaction 576: c7h15-1 + ch4 => ch3 + nc7h16 + // reaction 534: c7h15-1 + h => nc7h16 const amrex::Real k_f = - 1.121e-06 * exp((3.6) * logT - (5993.31048973421) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[59]); + 3.374e+76 * exp((-20.22) * logT - (19932.4121325249) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; + wdot[0] -= qdot; wdot[58] += qdot; wdot[59] -= qdot; } { - // reaction 577: ch3 + nc7h16 => c7h15-2 + ch4 + // reaction 535: nc7h16 => c7h15-2 + h const amrex::Real k_f = - 0.0541 * exp((2.26) * logT - (3666.93984371899) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[58]); + 6.5e+87 * exp((-21.01) * logT - (70198.7248797584) * invT); + const amrex::Real qf = k_f * (sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; + wdot[0] += qdot; wdot[58] -= qdot; wdot[60] += qdot; } { - // reaction 578: c7h15-2 + ch4 => ch3 + nc7h16 + // reaction 536: c7h15-2 + h => nc7h16 const amrex::Real k_f = - 0.002135 * exp((2.6) * logT - (7321.80248745867) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[60]); + 5.207e+74 * exp((-19.67) * logT - (19570.0961331455) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; + wdot[0] -= qdot; wdot[58] += qdot; wdot[60] -= qdot; } { - // reaction 579: ch3 + nc7h16 => c7h15-3 + ch4 + // reaction 537: nc7h16 => c7h15-3 + h const amrex::Real k_f = - 0.0541 * exp((2.26) * logT - (3666.93984371899) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[58]); + 6.5e+87 * exp((-21.01) * logT - (70198.7248797584) * invT); + const amrex::Real qf = k_f * (sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; + wdot[0] += qdot; wdot[58] -= qdot; wdot[61] += qdot; } { - // reaction 580: c7h15-3 + ch4 => ch3 + nc7h16 + // reaction 538: c7h15-3 + h => nc7h16 const amrex::Real k_f = - 0.002135 * exp((2.6) * logT - (7321.80248745867) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[61]); + 5.207e+74 * exp((-19.67) * logT - (19570.0961331455) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; + wdot[0] -= qdot; wdot[58] += qdot; wdot[61] -= qdot; } { - // reaction 581: ch3 + nc7h16 => c7h15-4 + ch4 + // reaction 539: nc7h16 => c7h15-4 + h const amrex::Real k_f = - 0.02705 * exp((2.26) * logT - (3666.93984371899) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[58]); + 3.25e+87 * exp((-21.01) * logT - (70198.7248797584) * invT); + const amrex::Real qf = k_f * (sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] -= qdot; - wdot[10] += qdot; + wdot[0] += qdot; wdot[58] -= qdot; wdot[62] += qdot; } { - // reaction 582: c7h15-4 + ch4 => ch3 + nc7h16 + // reaction 540: c7h15-4 + h => nc7h16 const amrex::Real k_f = - 0.002127 * exp((2.6) * logT - (7321.80248745867) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[62]); + 5.187e+74 * exp((-19.67) * logT - (19570.0961331455) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[9] += qdot; - wdot[10] -= qdot; + wdot[0] -= qdot; wdot[58] += qdot; wdot[62] -= qdot; } { - // reaction 583: nc7h16 + o2 => c7h15-1 + ho2 - const amrex::Real k_f = 60000000 * exp(-(26569.8399544892) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[58]); + // reaction 541: nc7h16 => nc3h7 + pc4h9 + const amrex::Real k_f = + 1.415e+78 * exp((-17.71) * logT - (60738.2515626297) * invT); + const amrex::Real qf = k_f * (sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; + wdot[28] += qdot; + wdot[31] += qdot; + wdot[58] -= qdot; + } + + { + // reaction 542: nc3h7 + pc4h9 => nc7h16 + const amrex::Real k_f = + 1.363e+62 * exp((-16.11) * logT - (16334.4129720212) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[31]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[28] -= qdot; + wdot[31] -= qdot; + wdot[58] += qdot; + } + + { + // reaction 543: h + nc7h16 => c7h15-1 + h2 + const amrex::Real k_f = + 0.188 * exp((2.75) * logT - (3160.20066125364) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[58]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; wdot[58] -= qdot; wdot[59] += qdot; } { - // reaction 584: c7h15-1 + ho2 => nc7h16 + o2 + // reaction 544: c7h15-1 + h2 => h + nc7h16 const amrex::Real k_f = - 51750 * exp((0.28) * logT - (-204.305966316716) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[59]); + 0.008926 * exp((2.7) * logT - (5308.93582423979) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; wdot[58] += qdot; wdot[59] -= qdot; } { - // reaction 585: nc7h16 + o2 => c7h15-2 + ho2 - const amrex::Real k_f = 40000000 * exp(-(25236.3157901067) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[58]); + // reaction 545: h + nc7h16 => c7h15-2 + h2 + const amrex::Real k_f = 2.6 * exp((2.4) * logT - (2249.8817128129) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; wdot[58] -= qdot; wdot[60] += qdot; } { - // reaction 586: c7h15-2 + ho2 => nc7h16 + o2 + // reaction 546: c7h15-2 + h2 => h + nc7h16 const amrex::Real k_f = - 1098 * exp((0.67) * logT - (-272.240216200353) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[60]); + 0.003928 * exp((2.74) * logT - (5666.21965696114) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; wdot[58] += qdot; wdot[60] -= qdot; } { - // reaction 587: nc7h16 + o2 => c7h15-3 + ho2 - const amrex::Real k_f = 40000000 * exp(-(25236.3157901067) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[58]); + // reaction 547: h + nc7h16 => c7h15-3 + h2 + const amrex::Real k_f = 2.6 * exp((2.4) * logT - (2249.8817128129) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; wdot[58] -= qdot; wdot[61] += qdot; } { - // reaction 588: c7h15-3 + ho2 => nc7h16 + o2 + // reaction 548: c7h15-3 + h2 => h + nc7h16 const amrex::Real k_f = - 1098 * exp((0.67) * logT - (-272.240216200353) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[61]); + 0.003928 * exp((2.74) * logT - (5666.21965696114) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; wdot[58] += qdot; wdot[61] -= qdot; } { - // reaction 589: nc7h16 + o2 => c7h15-4 + ho2 - const amrex::Real k_f = 20000000 * exp(-(25236.3157901067) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[58]); + // reaction 549: h + nc7h16 => c7h15-4 + h2 + const amrex::Real k_f = 1.3 * exp((2.4) * logT - (2249.8817128129) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; wdot[58] -= qdot; wdot[62] += qdot; } { - // reaction 590: c7h15-4 + ho2 => nc7h16 + o2 + // reaction 550: c7h15-4 + h2 => h + nc7h16 const amrex::Real k_f = - 1094 * exp((0.67) * logT - (-272.240216200353) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[62]); + 0.003913 * exp((2.74) * logT - (5666.21965696114) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; wdot[58] += qdot; wdot[62] -= qdot; } { - // reaction 591: c2h5 + nc7h16 => c2h6 + c7h15-1 - const amrex::Real k_f = 100000 * exp(-(6743.10332178324) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[58]); + // reaction 551: nc7h16 + o => c7h15-1 + oh + const amrex::Real k_f = + 0.193 * exp((2.68) * logT - (1869.95313013034) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[17] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; wdot[58] -= qdot; wdot[59] += qdot; } { - // reaction 592: c2h6 + c7h15-1 => c2h5 + nc7h16 - const amrex::Real k_f = 320000 * exp(-(6189.56498939805) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[59]); + // reaction 552: c7h15-1 + oh => nc7h16 + o + const amrex::Real k_f = + 0.004025 * exp((2.63) * logT - (2965.45581158721) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] -= qdot; - wdot[17] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; wdot[58] += qdot; wdot[59] -= qdot; } { - // reaction 593: c2h5 + nc7h16 => c2h6 + c7h15-2 - const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[58]); + // reaction 553: nc7h16 + o => c7h15-2 + oh + const amrex::Real k_f = + 0.0954 * exp((2.71) * logT - (1059.77429818474) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[17] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; wdot[58] -= qdot; wdot[60] += qdot; } { - // reaction 594: c2h6 + c7h15-2 => c2h5 + nc7h16 - const amrex::Real k_f = 100000 * exp(-(6491.49498888088) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[60]); + // reaction 554: c7h15-2 + oh => nc7h16 + o + const amrex::Real k_f = + 6.33e-05 * exp((3.05) * logT - (3420.86689414048) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] -= qdot; - wdot[17] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; wdot[58] += qdot; wdot[60] -= qdot; } { - // reaction 595: c2h5 + nc7h16 => c2h6 + c7h15-3 - const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[58]); + // reaction 555: nc7h16 + o => c7h15-3 + oh + const amrex::Real k_f = + 0.0954 * exp((2.71) * logT - (1059.77429818474) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[17] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; wdot[58] -= qdot; wdot[61] += qdot; } { - // reaction 596: c2h6 + c7h15-3 => c2h5 + nc7h16 - const amrex::Real k_f = 100000 * exp(-(6491.49498888088) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[61]); + // reaction 556: c7h15-3 + oh => nc7h16 + o + const amrex::Real k_f = + 6.33e-05 * exp((3.05) * logT - (3420.86689414048) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] -= qdot; - wdot[17] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; wdot[58] += qdot; wdot[61] -= qdot; } { - // reaction 597: c2h5 + nc7h16 => c2h6 + c7h15-4 - const amrex::Real k_f = 50000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[58]); + // reaction 557: nc7h16 + o => c7h15-4 + oh + const amrex::Real k_f = + 0.0477 * exp((2.71) * logT - (1059.77429818474) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[17] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; wdot[58] -= qdot; wdot[62] += qdot; } { - // reaction 598: c2h6 + c7h15-4 => c2h5 + nc7h16 - const amrex::Real k_f = 100000 * exp(-(6491.49498888088) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[62]); + // reaction 558: c7h15-4 + oh => nc7h16 + o + const amrex::Real k_f = + 6.306e-05 * exp((3.05) * logT - (3420.86689414048) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] -= qdot; - wdot[17] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; wdot[58] += qdot; wdot[62] -= qdot; } { - // reaction 599: c2h3 + nc7h16 => c2h4 + c7h15-1 - const amrex::Real k_f = 1000000 * exp(-(9057.89998448495) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[58]); + // reaction 559: nc7h16 + oh => c7h15-1 + h2o + const amrex::Real k_f = + 10500 * exp((0.97) * logT - (800.114498629504) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[19] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; wdot[58] -= qdot; wdot[59] += qdot; } { - // reaction 600: c2h4 + c7h15-1 => c2h3 + nc7h16 - const amrex::Real k_f = 2570000 * exp(-(12781.7033114399) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[59]); + // reaction 560: c7h15-1 + h2o => nc7h16 + oh + const amrex::Real k_f = + 15000 * exp((1.05) * logT - (11740.0448132241) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[19] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; wdot[58] += qdot; wdot[59] -= qdot; } { - // reaction 601: c2h3 + nc7h16 => c2h4 + c7h15-2 - const amrex::Real k_f = 800000 * exp(-(8454.03998551929) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[58]); + // reaction 561: nc7h16 + oh => c7h15-2 + h2o + const amrex::Real k_f = + 94 * exp((1.61) * logT - (-17.6125833031652) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[19] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; wdot[58] -= qdot; wdot[60] += qdot; } { - // reaction 602: c2h4 + c7h15-2 => c2h3 + nc7h16 - const amrex::Real k_f = 2000000 * exp(-(12177.8433124742) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[60]); + // reaction 562: c7h15-2 + h2o => nc7h16 + oh + const amrex::Real k_f = + 0.6148 * exp((1.95) * logT - (11025.4771477814) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[19] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; wdot[58] += qdot; wdot[60] -= qdot; } { - // reaction 603: c2h3 + nc7h16 => c2h4 + c7h15-3 - const amrex::Real k_f = 800000 * exp(-(8454.03998551929) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[58]); + // reaction 563: nc7h16 + oh => c7h15-3 + h2o + const amrex::Real k_f = + 94 * exp((1.61) * logT - (-17.6125833031652) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[19] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; wdot[58] -= qdot; wdot[61] += qdot; } { - // reaction 604: c2h4 + c7h15-3 => c2h3 + nc7h16 - const amrex::Real k_f = 2000000 * exp(-(12177.8433124742) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[61]); + // reaction 564: c7h15-3 + h2o => nc7h16 + oh + const amrex::Real k_f = + 0.6148 * exp((1.95) * logT - (11025.4771477814) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[19] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; wdot[58] += qdot; wdot[61] -= qdot; } { - // reaction 605: c2h3 + nc7h16 => c2h4 + c7h15-4 - const amrex::Real k_f = 400000 * exp(-(8454.03998551929) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[58]); + // reaction 565: nc7h16 + oh => c7h15-4 + h2o + const amrex::Real k_f = + 47 * exp((1.61) * logT - (-17.6125833031652) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[19] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; wdot[58] -= qdot; wdot[62] += qdot; } { - // reaction 606: c2h4 + c7h15-4 => c2h3 + nc7h16 - const amrex::Real k_f = 2000000 * exp(-(12177.8433124742) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[62]); + // reaction 566: c7h15-4 + h2o => nc7h16 + oh + const amrex::Real k_f = + 0.6125 * exp((1.95) * logT - (11025.4771477814) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[19] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; wdot[58] += qdot; wdot[62] -= qdot; } { - // reaction 607: ch3o2 + nc7h16 => c7h15-1 + ch3o2h - const amrex::Real k_f = 12100000 * exp(-(10280.7164823904) * invT); - const amrex::Real qf = k_f * (sc[38] * sc[58]); + // reaction 567: ho2 + nc7h16 => c7h15-1 + h2o2 + const amrex::Real k_f = 16800000 * exp(-(10285.7486490485) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; wdot[58] -= qdot; wdot[59] += qdot; } { - // reaction 608: c7h15-1 + ch3o2h => ch3o2 + nc7h16 - const amrex::Real k_f = 3600000 * exp(-(4931.52332488625) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[59]); + // reaction 568: c7h15-1 + h2o2 => ho2 + nc7h16 + const amrex::Real k_f = + 20500000 * exp((-0.38) * logT - (4226.51677609384) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[11] += qdot; + wdot[12] -= qdot; wdot[58] += qdot; wdot[59] -= qdot; } { - // reaction 609: ch3o2 + nc7h16 => c7h15-2 + ch3o2h - const amrex::Real k_f = 8064000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[38] * sc[58]); + // reaction 569: ho2 + nc7h16 => c7h15-2 + h2o2 + const amrex::Real k_f = 11200000 * exp(-(8901.90281808549) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; wdot[58] -= qdot; wdot[60] += qdot; } { - // reaction 610: c7h15-2 + ch3o2h => ch3o2 + nc7h16 - const amrex::Real k_f = 237600 * exp(-(1861.90166347746) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[60]); + // reaction 570: c7h15-2 + h2o2 => ho2 + nc7h16 + const amrex::Real k_f = + 434800 * exp((0.01) * logT - (4108.76407629554) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[11] += qdot; + wdot[12] -= qdot; wdot[58] += qdot; wdot[60] -= qdot; } { - // reaction 611: ch3o2 + nc7h16 => c7h15-3 + ch3o2h - const amrex::Real k_f = 8064000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[38] * sc[58]); + // reaction 571: ho2 + nc7h16 => c7h15-3 + h2o2 + const amrex::Real k_f = 11200000 * exp(-(8901.90281808549) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; wdot[58] -= qdot; wdot[61] += qdot; } { - // reaction 612: c7h15-3 + ch3o2h => ch3o2 + nc7h16 - const amrex::Real k_f = 237600 * exp(-(1861.90166347746) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[61]); + // reaction 572: c7h15-3 + h2o2 => ho2 + nc7h16 + const amrex::Real k_f = + 434800 * exp((0.01) * logT - (4108.76407629554) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[11] += qdot; + wdot[12] -= qdot; wdot[58] += qdot; wdot[61] -= qdot; } { - // reaction 613: ch3o2 + nc7h16 => c7h15-4 + ch3o2h - const amrex::Real k_f = 4032000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[38] * sc[58]); + // reaction 573: ho2 + nc7h16 => c7h15-4 + h2o2 + const amrex::Real k_f = 5600000 * exp(-(8901.90281808549) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] -= qdot; - wdot[39] += qdot; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[58] -= qdot; + wdot[62] += qdot; + } + + { + // reaction 574: c7h15-4 + h2o2 => ho2 + nc7h16 + const amrex::Real k_f = + 433200 * exp((0.01) * logT - (4108.76407629554) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[62]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[12] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 575: ch3 + nc7h16 => c7h15-1 + ch4 + const amrex::Real k_f = + 9.04e-07 * exp((3.65) * logT - (3600.01202716696) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[58]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[10] += qdot; wdot[58] -= qdot; - wdot[62] += qdot; + wdot[59] += qdot; } { - // reaction 614: c7h15-4 + ch3o2h => ch3o2 + nc7h16 - const amrex::Real k_f = 237600 * exp(-(1861.90166347746) * invT); - const amrex::Real qf = k_f * (sc[39] * sc[62]); + // reaction 576: c7h15-1 + ch4 => ch3 + nc7h16 + const amrex::Real k_f = + 1.121e-06 * exp((3.6) * logT - (5993.31048973421) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[38] += qdot; - wdot[39] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; wdot[58] += qdot; - wdot[62] -= qdot; + wdot[59] -= qdot; } { - // reaction 615: c7h15-1 + nc7h16 => c7h15-2 + nc7h16 - const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[59]); + // reaction 577: ch3 + nc7h16 => c7h15-2 + ch4 + const amrex::Real k_f = + 0.0541 * exp((2.26) * logT - (3666.93984371899) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[10] += qdot; wdot[58] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; wdot[60] += qdot; } { - // reaction 616: c7h15-2 + nc7h16 => c7h15-1 + nc7h16 - const amrex::Real k_f = 150000 * exp(-(6189.56498939805) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[60]); + // reaction 578: c7h15-2 + ch4 => ch3 + nc7h16 + const amrex::Real k_f = + 0.002135 * exp((2.6) * logT - (7321.80248745867) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[58] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; wdot[58] += qdot; - wdot[59] += qdot; wdot[60] -= qdot; } { - // reaction 617: c7h15-1 + nc7h16 => c7h15-3 + nc7h16 - const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[59]); + // reaction 579: ch3 + nc7h16 => c7h15-3 + ch4 + const amrex::Real k_f = + 0.0541 * exp((2.26) * logT - (3666.93984371899) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[10] += qdot; wdot[58] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; wdot[61] += qdot; } { - // reaction 618: c7h15-3 + nc7h16 => c7h15-1 + nc7h16 - const amrex::Real k_f = 150000 * exp(-(6189.56498939805) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[61]); + // reaction 580: c7h15-3 + ch4 => ch3 + nc7h16 + const amrex::Real k_f = + 0.002135 * exp((2.6) * logT - (7321.80248745867) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[58] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; wdot[58] += qdot; - wdot[59] += qdot; wdot[61] -= qdot; } { - // reaction 619: c7h15-1 + nc7h16 => c7h15-4 + nc7h16 - const amrex::Real k_f = 50000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[59]); + // reaction 581: ch3 + nc7h16 => c7h15-4 + ch4 + const amrex::Real k_f = + 0.02705 * exp((2.26) * logT - (3666.93984371899) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[9] -= qdot; + wdot[10] += qdot; wdot[58] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; wdot[62] += qdot; } { - // reaction 620: c7h15-4 + nc7h16 => c7h15-1 + nc7h16 - const amrex::Real k_f = 150000 * exp(-(6189.56498939805) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[62]); + // reaction 582: c7h15-4 + ch4 => ch3 + nc7h16 + const amrex::Real k_f = + 0.002127 * exp((2.6) * logT - (7321.80248745867) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[58] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; wdot[58] += qdot; - wdot[59] += qdot; wdot[62] -= qdot; } { - // reaction 621: c7h15-2 + nc7h16 => c7h15-3 + nc7h16 - const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[60]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[58] -= qdot; - wdot[58] += qdot; - wdot[60] -= qdot; - wdot[61] += qdot; - } - - { - // reaction 622: c7h15-3 + nc7h16 => c7h15-2 + nc7h16 - const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[61]); + // reaction 583: nc7h16 + o2 => c7h15-1 + ho2 + const amrex::Real k_f = 60000000 * exp(-(26569.8399544892) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[11] += qdot; wdot[58] -= qdot; - wdot[58] += qdot; - wdot[60] += qdot; - wdot[61] -= qdot; + wdot[59] += qdot; } { - // reaction 623: c7h15-2 + nc7h16 => c7h15-4 + nc7h16 - const amrex::Real k_f = 50000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[60]); + // reaction 584: c7h15-1 + ho2 => nc7h16 + o2 + const amrex::Real k_f = + 51750 * exp((0.28) * logT - (-204.305966316716) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[58] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; wdot[58] += qdot; - wdot[60] -= qdot; - wdot[62] += qdot; + wdot[59] -= qdot; } { - // reaction 624: c7h15-4 + nc7h16 => c7h15-2 + nc7h16 - const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[62]); + // reaction 585: nc7h16 + o2 => c7h15-2 + ho2 + const amrex::Real k_f = 40000000 * exp(-(25236.3157901067) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[11] += qdot; wdot[58] -= qdot; - wdot[58] += qdot; wdot[60] += qdot; - wdot[62] -= qdot; } { - // reaction 625: c7h15-3 + nc7h16 => c7h15-4 + nc7h16 - const amrex::Real k_f = 50000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[61]); + // reaction 586: c7h15-2 + ho2 => nc7h16 + o2 + const amrex::Real k_f = + 1098 * exp((0.67) * logT - (-272.240216200353) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[58] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; wdot[58] += qdot; - wdot[61] -= qdot; - wdot[62] += qdot; + wdot[60] -= qdot; } { - // reaction 626: c7h15-4 + nc7h16 => c7h15-3 + nc7h16 - const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[62]); + // reaction 587: nc7h16 + o2 => c7h15-3 + ho2 + const amrex::Real k_f = 40000000 * exp(-(25236.3157901067) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[11] += qdot; wdot[58] -= qdot; - wdot[58] += qdot; wdot[61] += qdot; - wdot[62] -= qdot; } { - // reaction 627: c7h15-2 => c3h6 + pc4h9 + // reaction 588: c7h15-3 + ho2 => nc7h16 + o2 const amrex::Real k_f = - 2.218e+16 * exp((-0.89) * logT - (15161.9181406962) * invT); - const amrex::Real qf = k_f * (sc[60]); + 1098 * exp((0.67) * logT - (-272.240216200353) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[26] += qdot; - wdot[31] += qdot; - wdot[60] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[58] += qdot; + wdot[61] -= qdot; } { - // reaction 628: c3h6 + pc4h9 => c7h15-2 - const amrex::Real k_f = 100000 * exp(-(4126.3766595987) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[31]); + // reaction 589: nc7h16 + o2 => c7h15-4 + ho2 + const amrex::Real k_f = 20000000 * exp(-(25236.3157901067) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[26] -= qdot; - wdot[31] -= qdot; - wdot[60] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[58] -= qdot; + wdot[62] += qdot; } { - // reaction 629: c7h15-2 => c7h14-2 + h + // reaction 590: c7h15-4 + ho2 => nc7h16 + o2 const amrex::Real k_f = - 2.71e+15 * exp((-0.72) * logT - (18915.9144675994) * invT); - const amrex::Real qf = k_f * (sc[60]); + 1094 * exp((0.67) * logT - (-272.240216200353) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[60] -= qdot; - wdot[63] += qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; } { - // reaction 630: c7h14-2 + h => c7h15-2 - const amrex::Real k_f = 10000000 * exp(-(1459.32833083369) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[63]); + // reaction 591: c2h5 + nc7h16 => c2h6 + c7h15-1 + const amrex::Real k_f = 100000 * exp(-(6743.10332178324) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[60] += qdot; - wdot[63] -= qdot; + wdot[15] += qdot; + wdot[17] -= qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 631: c7h15-3 => c4h8-1 + nc3h7 - const amrex::Real k_f = - 9.633e+17 * exp((-1.42) * logT - (15388.3656403083) * invT); - const amrex::Real qf = k_f * (sc[61]); + // reaction 592: c2h6 + c7h15-1 => c2h5 + nc7h16 + const amrex::Real k_f = 320000 * exp(-(6189.56498939805) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] += qdot; - wdot[30] += qdot; - wdot[61] -= qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 632: c4h8-1 + nc3h7 => c7h15-3 - const amrex::Real k_f = 100000 * exp(-(3874.76832669634) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[30]); + // reaction 593: c2h5 + nc7h16 => c2h6 + c7h15-2 + const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] -= qdot; - wdot[30] -= qdot; - wdot[61] += qdot; + wdot[15] += qdot; + wdot[17] -= qdot; + wdot[58] -= qdot; + wdot[60] += qdot; } { - // reaction 633: c7h15-3 => c7h14-2 + h - const amrex::Real k_f = - 2.71e+15 * exp((-0.72) * logT - (18915.9144675994) * invT); - const amrex::Real qf = k_f * (sc[61]); + // reaction 594: c2h6 + c7h15-2 => c2h5 + nc7h16 + const amrex::Real k_f = 100000 * exp(-(6491.49498888088) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[61] -= qdot; - wdot[63] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + wdot[58] += qdot; + wdot[60] -= qdot; } { - // reaction 634: c7h14-2 + h => c7h15-3 - const amrex::Real k_f = 10000000 * exp(-(1459.32833083369) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[63]); + // reaction 595: c2h5 + nc7h16 => c2h6 + c7h15-3 + const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; + wdot[15] += qdot; + wdot[17] -= qdot; + wdot[58] -= qdot; wdot[61] += qdot; - wdot[63] -= qdot; } { - // reaction 635: c7h15-3 => c7h14-3 + h - const amrex::Real k_f = - 2.018e+15 * exp((-0.66) * logT - (18961.2039675218) * invT); - const amrex::Real qf = k_f * (sc[61]); + // reaction 596: c2h6 + c7h15-3 => c2h5 + nc7h16 + const amrex::Real k_f = 100000 * exp(-(6491.49498888088) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; + wdot[15] -= qdot; + wdot[17] += qdot; + wdot[58] += qdot; wdot[61] -= qdot; - wdot[64] += qdot; } { - // reaction 636: c7h14-3 + h => c7h15-3 - const amrex::Real k_f = 10000000 * exp(-(1459.32833083369) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[64]); + // reaction 597: c2h5 + nc7h16 => c2h6 + c7h15-4 + const amrex::Real k_f = 50000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[61] += qdot; - wdot[64] -= qdot; + wdot[15] += qdot; + wdot[17] -= qdot; + wdot[58] -= qdot; + wdot[62] += qdot; } { - // reaction 637: c7h15-4 => c2h5 + c5h10-1 - const amrex::Real k_f = - 5.426e+16 * exp((-0.89) * logT - (15393.3978069664) * invT); - const amrex::Real qf = k_f * (sc[62]); + // reaction 598: c2h6 + c7h15-4 => c2h5 + nc7h16 + const amrex::Real k_f = 100000 * exp(-(6491.49498888088) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[15] -= qdot; wdot[17] += qdot; - wdot[36] += qdot; + wdot[58] += qdot; wdot[62] -= qdot; } { - // reaction 638: c2h5 + c5h10-1 => c7h15-4 - const amrex::Real k_f = 100000 * exp(-(4126.3766595987) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[36]); + // reaction 599: c2h3 + nc7h16 => c2h4 + c7h15-1 + const amrex::Real k_f = 1000000 * exp(-(9057.89998448495) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[36] -= qdot; - wdot[62] += qdot; + wdot[16] += qdot; + wdot[19] -= qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 639: c7h15-4 => c7h14-3 + h - const amrex::Real k_f = - 4.02e+15 * exp((-0.66) * logT - (18961.2039675218) * invT); - const amrex::Real qf = k_f * (sc[62]); + // reaction 600: c2h4 + c7h15-1 => c2h3 + nc7h16 + const amrex::Real k_f = 2570000 * exp(-(12781.7033114399) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[62] -= qdot; - wdot[64] += qdot; + wdot[16] -= qdot; + wdot[19] += qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 640: c7h14-3 + h => c7h15-4 - const amrex::Real k_f = 10000000 * exp(-(1459.32833083369) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[64]); + // reaction 601: c2h3 + nc7h16 => c2h4 + c7h15-2 + const amrex::Real k_f = 800000 * exp(-(8454.03998551929) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[62] += qdot; - wdot[64] -= qdot; + wdot[16] += qdot; + wdot[19] -= qdot; + wdot[58] -= qdot; + wdot[60] += qdot; } { - // reaction 641: c7h15-2 + o2 => c7h14-2 + ho2 - const amrex::Real k_f = 3e-15 * exp(-(1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[60]); + // reaction 602: c2h4 + c7h15-2 => c2h3 + nc7h16 + const amrex::Real k_f = 2000000 * exp(-(12177.8433124742) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; + wdot[16] -= qdot; + wdot[19] += qdot; + wdot[58] += qdot; wdot[60] -= qdot; - wdot[63] += qdot; } { - // reaction 642: c7h14-2 + ho2 => c7h15-2 + o2 - const amrex::Real k_f = - 3.793e-15 * exp((0.05) * logT - (9193.76848425223) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[63]); + // reaction 603: c2h3 + nc7h16 => c2h4 + c7h15-3 + const amrex::Real k_f = 800000 * exp(-(8454.03998551929) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[60] += qdot; - wdot[63] -= qdot; + wdot[16] += qdot; + wdot[19] -= qdot; + wdot[58] -= qdot; + wdot[61] += qdot; } { - // reaction 643: c7h15-3 + o2 => c7h14-2 + ho2 - const amrex::Real k_f = 3e-15 * exp(-(1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[61]); + // reaction 604: c2h4 + c7h15-3 => c2h3 + nc7h16 + const amrex::Real k_f = 2000000 * exp(-(12177.8433124742) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; + wdot[16] -= qdot; + wdot[19] += qdot; + wdot[58] += qdot; wdot[61] -= qdot; - wdot[63] += qdot; } { - // reaction 644: c7h14-2 + ho2 => c7h15-3 + o2 - const amrex::Real k_f = - 3.793e-15 * exp((0.05) * logT - (9193.76848425223) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[63]); + // reaction 605: c2h3 + nc7h16 => c2h4 + c7h15-4 + const amrex::Real k_f = 400000 * exp(-(8454.03998551929) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[61] += qdot; - wdot[63] -= qdot; + wdot[16] += qdot; + wdot[19] -= qdot; + wdot[58] -= qdot; + wdot[62] += qdot; } { - // reaction 645: c7h15-3 + o2 => c7h14-3 + ho2 - const amrex::Real k_f = 3e-15 * exp(-(1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[61]); + // reaction 606: c2h4 + c7h15-4 => c2h3 + nc7h16 + const amrex::Real k_f = 2000000 * exp(-(12177.8433124742) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[61] -= qdot; - wdot[64] += qdot; + wdot[16] -= qdot; + wdot[19] += qdot; + wdot[58] += qdot; + wdot[62] -= qdot; } { - // reaction 646: c7h14-3 + ho2 => c7h15-3 + o2 - const amrex::Real k_f = - 5.094e-15 * exp((-0.01) * logT - (9148.4789843298) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[64]); + // reaction 607: ch3o2 + nc7h16 => c7h15-1 + ch3o2h + const amrex::Real k_f = 12100000 * exp(-(10280.7164823904) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[61] += qdot; - wdot[64] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 647: c7h15-4 + o2 => c7h14-3 + ho2 - const amrex::Real k_f = 6e-15 * exp(-(1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[62]); + // reaction 608: c7h15-1 + ch3o2h => ch3o2 + nc7h16 + const amrex::Real k_f = 3600000 * exp(-(4931.52332488625) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[62] -= qdot; - wdot[64] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 648: c7h14-3 + ho2 => c7h15-4 + o2 - const amrex::Real k_f = - 5.113e-15 * exp((-0.01) * logT - (9148.4789843298) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[64]); + // reaction 609: ch3o2 + nc7h16 => c7h15-2 + ch3o2h + const amrex::Real k_f = 8064000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[62] += qdot; - wdot[64] -= qdot; + wdot[38] -= qdot; + wdot[39] += qdot; + wdot[58] -= qdot; + wdot[60] += qdot; } { - // reaction 649: c7h15-1 => c7h15-3 - const amrex::Real k_f = - 1386000000 * exp((0.98) * logT - (16988.5946375673) * invT); - const amrex::Real qf = k_f * (sc[59]); + // reaction 610: c7h15-2 + ch3o2h => ch3o2 + nc7h16 + const amrex::Real k_f = 237600 * exp(-(1861.90166347746) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[59] -= qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + wdot[58] += qdot; + wdot[60] -= qdot; + } + + { + // reaction 611: ch3o2 + nc7h16 => c7h15-3 + ch3o2h + const amrex::Real k_f = 8064000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[58]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[38] -= qdot; + wdot[39] += qdot; + wdot[58] -= qdot; wdot[61] += qdot; } { - // reaction 650: c7h15-3 => c7h15-1 - const amrex::Real k_f = - 44100000 * exp((1.38) * logT - (18256.7006353952) * invT); - const amrex::Real qf = k_f * (sc[61]); + // reaction 612: c7h15-3 + ch3o2h => ch3o2 + nc7h16 + const amrex::Real k_f = 237600 * exp(-(1861.90166347746) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[59] += qdot; + wdot[38] += qdot; + wdot[39] -= qdot; + wdot[58] += qdot; wdot[61] -= qdot; } { - // reaction 651: c7h15-1 => c7h15-4 - const amrex::Real k_f = - 2541000000 * exp((0.35) * logT - (9943.56131630126) * invT); - const amrex::Real qf = k_f * (sc[59]); + // reaction 613: ch3o2 + nc7h16 => c7h15-4 + ch3o2h + const amrex::Real k_f = 4032000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[58]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[38] -= qdot; + wdot[39] += qdot; + wdot[58] -= qdot; + wdot[62] += qdot; + } + + { + // reaction 614: c7h15-4 + ch3o2h => ch3o2 + nc7h16 + const amrex::Real k_f = 237600 * exp(-(1861.90166347746) * invT); + const amrex::Real qf = k_f * (sc[39] * sc[62]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[38] += qdot; + wdot[39] -= qdot; + wdot[58] += qdot; + wdot[62] -= qdot; + } + + { + // reaction 615: c7h15-1 + nc7h16 => c7h15-2 + nc7h16 + const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[58] -= qdot; + wdot[58] += qdot; wdot[59] -= qdot; - wdot[62] += qdot; + wdot[60] += qdot; } { - // reaction 652: c7h15-4 => c7h15-1 - const amrex::Real k_f = - 161100000 * exp((0.74) * logT - (11211.6673141292) * invT); - const amrex::Real qf = k_f * (sc[62]); + // reaction 616: c7h15-2 + nc7h16 => c7h15-1 + nc7h16 + const amrex::Real k_f = 150000 * exp(-(6189.56498939805) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[58] -= qdot; + wdot[58] += qdot; wdot[59] += qdot; - wdot[62] -= qdot; + wdot[60] -= qdot; } { - // reaction 653: c7h15-2 => c7h15-3 - const amrex::Real k_f = - 958700000 * exp((1.39) * logT - (19977.7016324474) * invT); - const amrex::Real qf = k_f * (sc[60]); + // reaction 617: c7h15-1 + nc7h16 => c7h15-3 + nc7h16 + const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[60] -= qdot; + wdot[58] -= qdot; + wdot[58] += qdot; + wdot[59] -= qdot; wdot[61] += qdot; } { - // reaction 654: c7h15-3 => c7h15-2 - const amrex::Real k_f = - 958700000 * exp((1.39) * logT - (19977.7016324474) * invT); - const amrex::Real qf = k_f * (sc[61]); + // reaction 618: c7h15-3 + nc7h16 => c7h15-1 + nc7h16 + const amrex::Real k_f = 150000 * exp(-(6189.56498939805) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[60] += qdot; + wdot[58] -= qdot; + wdot[58] += qdot; + wdot[59] += qdot; wdot[61] -= qdot; } { - // reaction 655: c7h15-1 => c7h15-2 - const amrex::Real k_f = - 547800000 * exp((1.62) * logT - (19504.6779665909) * invT); - const amrex::Real qf = k_f * (sc[59]); + // reaction 619: c7h15-1 + nc7h16 => c7h15-4 + nc7h16 + const amrex::Real k_f = 50000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[58] -= qdot; + wdot[58] += qdot; wdot[59] -= qdot; - wdot[60] += qdot; + wdot[62] += qdot; } { - // reaction 656: c7h15-2 => c7h15-1 - const amrex::Real k_f = - 17430000 * exp((2.01) * logT - (20772.7839644188) * invT); - const amrex::Real qf = k_f * (sc[60]); + // reaction 620: c7h15-4 + nc7h16 => c7h15-1 + nc7h16 + const amrex::Real k_f = 150000 * exp(-(6189.56498939805) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[58] -= qdot; + wdot[58] += qdot; wdot[59] += qdot; - wdot[60] -= qdot; + wdot[62] -= qdot; } { - // reaction 657: c7h14-2 + oh => c2h5cho + pc4h9 - const amrex::Real k_f = 100000 * exp(-(-2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[63]); + // reaction 621: c7h15-2 + nc7h16 => c7h15-3 + nc7h16 + const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[31] += qdot; - wdot[33] += qdot; - wdot[63] -= qdot; + wdot[58] -= qdot; + wdot[58] += qdot; + wdot[60] -= qdot; + wdot[61] += qdot; } { - // reaction 658: c7h14-3 + oh => c2h5cho + pc4h9 - const amrex::Real k_f = 100000 * exp(-(-2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[64]); + // reaction 622: c7h15-3 + nc7h16 => c7h15-2 + nc7h16 + const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[31] += qdot; - wdot[33] += qdot; - wdot[64] -= qdot; + wdot[58] -= qdot; + wdot[58] += qdot; + wdot[60] += qdot; + wdot[61] -= qdot; } { - // reaction 659: c7h14-2 + o => c5h10-1 + ch3cho - const amrex::Real k_f = 100000 * exp(-(-528.377499094956) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[63]); + // reaction 623: c7h15-2 + nc7h16 => c7h15-4 + nc7h16 + const amrex::Real k_f = 50000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[24] += qdot; - wdot[36] += qdot; - wdot[63] -= qdot; + wdot[58] -= qdot; + wdot[58] += qdot; + wdot[60] -= qdot; + wdot[62] += qdot; } { - // reaction 660: c7h14-3 + o => c5h10-1 + ch3cho - const amrex::Real k_f = 100000 * exp(-(-528.377499094956) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[64]); + // reaction 624: c7h15-4 + nc7h16 => c7h15-2 + nc7h16 + const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[24] += qdot; - wdot[36] += qdot; - wdot[64] -= qdot; + wdot[58] -= qdot; + wdot[58] += qdot; + wdot[60] += qdot; + wdot[62] -= qdot; } { - // reaction 661: c7h14-2 => c4h7 + nc3h7 - const amrex::Real k_f = 1e+16 * exp(-(35728.3832721351) * invT); - const amrex::Real qf = k_f * (sc[63]); + // reaction 625: c7h15-3 + nc7h16 => c7h15-4 + nc7h16 + const amrex::Real k_f = 50000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] += qdot; - wdot[29] += qdot; - wdot[63] -= qdot; + wdot[58] -= qdot; + wdot[58] += qdot; + wdot[61] -= qdot; + wdot[62] += qdot; } { - // reaction 662: c4h7 + nc3h7 => c7h14-2 - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[28] * sc[29]); + // reaction 626: c7h15-4 + nc7h16 => c7h15-3 + nc7h16 + const amrex::Real k_f = 100000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] -= qdot; - wdot[29] -= qdot; - wdot[63] += qdot; + wdot[58] -= qdot; + wdot[58] += qdot; + wdot[61] += qdot; + wdot[62] -= qdot; } { - // reaction 663: c7h14-3 => c4h7 + nc3h7 - const amrex::Real k_f = 1e+16 * exp(-(35728.3832721351) * invT); - const amrex::Real qf = k_f * (sc[64]); + // reaction 627: c7h15-2 => c3h6 + pc4h9 + const amrex::Real k_f = + 2.218e+16 * exp((-0.89) * logT - (15161.9181406962) * invT); + const amrex::Real qf = k_f * (sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] += qdot; - wdot[29] += qdot; - wdot[64] -= qdot; + wdot[26] += qdot; + wdot[31] += qdot; + wdot[60] -= qdot; } { - // reaction 664: c4h7 + nc3h7 => c7h14-3 - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[28] * sc[29]); + // reaction 628: c3h6 + pc4h9 => c7h15-2 + const amrex::Real k_f = 100000 * exp(-(4126.3766595987) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] -= qdot; - wdot[29] -= qdot; - wdot[64] += qdot; + wdot[26] -= qdot; + wdot[31] -= qdot; + wdot[60] += qdot; } { - // reaction 665: c7h15o2-1 => c7h15-1 + o2 + // reaction 629: c7h15-2 => c7h14-2 + h const amrex::Real k_f = - 2.657e+20 * exp((-1.67) * logT - (17813.8699694871) * invT); - const amrex::Real qf = k_f * (sc[65]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[59] += qdot; - wdot[65] -= qdot; - } - - { - // reaction 666: c7h15-1 + o2 => c7h15o2-1 - const amrex::Real k_f = 4520000; - const amrex::Real qf = k_f * (sc[3] * sc[59]); + 2.71e+15 * exp((-0.72) * logT - (18915.9144675994) * invT); + const amrex::Real qf = k_f * (sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[59] -= qdot; - wdot[65] += qdot; + wdot[0] += qdot; + wdot[60] -= qdot; + wdot[63] += qdot; } { - // reaction 667: c7h15o2-2 => c7h15-2 + o2 - const amrex::Real k_f = - 1.357e+23 * exp((-2.36) * logT - (18956.1718008638) * invT); - const amrex::Real qf = k_f * (sc[66]); + // reaction 630: c7h14-2 + h => c7h15-2 + const amrex::Real k_f = 10000000 * exp(-(1459.32833083369) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; + wdot[0] -= qdot; wdot[60] += qdot; - wdot[66] -= qdot; + wdot[63] -= qdot; } { - // reaction 668: c7h15-2 + o2 => c7h15o2-2 - const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc[60]); + // reaction 631: c7h15-3 => c4h8-1 + nc3h7 + const amrex::Real k_f = + 9.633e+17 * exp((-1.42) * logT - (15388.3656403083) * invT); + const amrex::Real qf = k_f * (sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[60] -= qdot; - wdot[66] += qdot; + wdot[28] += qdot; + wdot[30] += qdot; + wdot[61] -= qdot; } { - // reaction 669: c7h15o2-3 => c7h15-3 + o2 - const amrex::Real k_f = - 9.879e+21 * exp((-1.97) * logT - (19051.7829673667) * invT); - const amrex::Real qf = k_f * (sc[67]); + // reaction 632: c4h8-1 + nc3h7 => c7h15-3 + const amrex::Real k_f = 100000 * exp(-(3874.76832669634) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; + wdot[28] -= qdot; + wdot[30] -= qdot; wdot[61] += qdot; - wdot[67] -= qdot; } { - // reaction 670: c7h15-3 + o2 => c7h15o2-3 - const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc[61]); + // reaction 633: c7h15-3 => c7h14-2 + h + const amrex::Real k_f = + 2.71e+15 * exp((-0.72) * logT - (18915.9144675994) * invT); + const amrex::Real qf = k_f * (sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; + wdot[0] += qdot; wdot[61] -= qdot; - wdot[67] += qdot; + wdot[63] += qdot; } { - // reaction 671: c7h15o2-4 => c7h15-4 + o2 - const amrex::Real k_f = - 1.357e+23 * exp((-2.36) * logT - (18956.1718008638) * invT); - const amrex::Real qf = k_f * (sc[68]); + // reaction 634: c7h14-2 + h => c7h15-3 + const amrex::Real k_f = 10000000 * exp(-(1459.32833083369) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[62] += qdot; - wdot[68] -= qdot; + wdot[0] -= qdot; + wdot[61] += qdot; + wdot[63] -= qdot; } { - // reaction 672: c7h15-4 + o2 => c7h15o2-4 - const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc[62]); + // reaction 635: c7h15-3 => c7h14-3 + h + const amrex::Real k_f = + 2.018e+15 * exp((-0.66) * logT - (18961.2039675218) * invT); + const amrex::Real qf = k_f * (sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[62] -= qdot; - wdot[68] += qdot; + wdot[0] += qdot; + wdot[61] -= qdot; + wdot[64] += qdot; } { - // reaction 673: c7h15o2-1 => c7h14ooh1-3 - const amrex::Real k_f = 25000000000 * exp(-(10492.0674820284) * invT); - const amrex::Real qf = k_f * (sc[65]); + // reaction 636: c7h14-3 + h => c7h15-3 + const amrex::Real k_f = 10000000 * exp(-(1459.32833083369) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[65] -= qdot; - wdot[69] += qdot; + wdot[0] -= qdot; + wdot[61] += qdot; + wdot[64] -= qdot; } { - // reaction 674: c7h14ooh1-3 => c7h15o2-1 + // reaction 637: c7h15-4 => c2h5 + c5h10-1 const amrex::Real k_f = - 2653000000 * exp((-0.11) * logT - (4146.50532623089) * invT); - const amrex::Real qf = k_f * (sc[69]); + 5.426e+16 * exp((-0.89) * logT - (15393.3978069664) * invT); + const amrex::Real qf = k_f * (sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[65] += qdot; - wdot[69] -= qdot; + wdot[17] += qdot; + wdot[36] += qdot; + wdot[62] -= qdot; } { - // reaction 675: c7h15o2-2 => c7h14ooh2-3 - const amrex::Real k_f = 200000000000 * exp(-(13511.3674768567) * invT); - const amrex::Real qf = k_f * (sc[66]); + // reaction 638: c2h5 + c5h10-1 => c7h15-4 + const amrex::Real k_f = 100000 * exp(-(4126.3766595987) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[66] -= qdot; - wdot[70] += qdot; + wdot[17] -= qdot; + wdot[36] -= qdot; + wdot[62] += qdot; } { - // reaction 676: c7h14ooh2-3 => c7h15o2-2 + // reaction 639: c7h15-4 => c7h14-3 + h const amrex::Real k_f = - 22620000000 * exp((-0.11) * logT - (7180.90182103335) * invT); - const amrex::Real qf = k_f * (sc[70]); + 4.02e+15 * exp((-0.66) * logT - (18961.2039675218) * invT); + const amrex::Real qf = k_f * (sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[66] += qdot; - wdot[70] -= qdot; + wdot[0] += qdot; + wdot[62] -= qdot; + wdot[64] += qdot; } { - // reaction 677: c7h15o2-2 => c7h14ooh2-4 - const amrex::Real k_f = 25000000000 * exp(-(10492.0674820284) * invT); - const amrex::Real qf = k_f * (sc[66]); + // reaction 640: c7h14-3 + h => c7h15-4 + const amrex::Real k_f = 10000000 * exp(-(1459.32833083369) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[66] -= qdot; - wdot[71] += qdot; + wdot[0] -= qdot; + wdot[62] += qdot; + wdot[64] -= qdot; } { - // reaction 678: c7h14ooh2-4 => c7h15o2-2 + // reaction 641: c7h15-2 + o2 => c7h14-2 + ho2 + const amrex::Real k_f = 3e-15 * exp(-(1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[60]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[60] -= qdot; + wdot[63] += qdot; + } + + { + // reaction 642: c7h14-2 + ho2 => c7h15-2 + o2 const amrex::Real k_f = - 2827000000 * exp((-0.11) * logT - (4161.60182620503) * invT); - const amrex::Real qf = k_f * (sc[71]); + 3.793e-15 * exp((0.05) * logT - (9193.76848425223) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[66] += qdot; - wdot[71] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[60] += qdot; + wdot[63] -= qdot; } { - // reaction 679: c7h15o2-3 => c7h14ooh3-2 - const amrex::Real k_f = 200000000000 * exp(-(13511.3674768567) * invT); - const amrex::Real qf = k_f * (sc[67]); + // reaction 643: c7h15-3 + o2 => c7h14-2 + ho2 + const amrex::Real k_f = 3e-15 * exp(-(1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[67] -= qdot; - wdot[72] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[61] -= qdot; + wdot[63] += qdot; } { - // reaction 680: c7h14ooh3-2 => c7h15o2-3 + // reaction 644: c7h14-2 + ho2 => c7h15-3 + o2 const amrex::Real k_f = - 310700000000 * exp((-0.51) * logT - (7085.29065453045) * invT); - const amrex::Real qf = k_f * (sc[72]); + 3.793e-15 * exp((0.05) * logT - (9193.76848425223) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[67] += qdot; - wdot[72] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[61] += qdot; + wdot[63] -= qdot; } { - // reaction 681: c7h15o2-3 => c7h14ooh3-4 - const amrex::Real k_f = 200000000000 * exp(-(13511.3674768567) * invT); - const amrex::Real qf = k_f * (sc[67]); + // reaction 645: c7h15-3 + o2 => c7h14-3 + ho2 + const amrex::Real k_f = 3e-15 * exp(-(1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[67] -= qdot; - wdot[73] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[61] -= qdot; + wdot[64] += qdot; } { - // reaction 682: c7h14ooh3-4 => c7h15o2-3 + // reaction 646: c7h14-3 + ho2 => c7h15-3 + o2 const amrex::Real k_f = - 310700000000 * exp((-0.51) * logT - (7085.29065453045) * invT); - const amrex::Real qf = k_f * (sc[73]); + 5.094e-15 * exp((-0.01) * logT - (9148.4789843298) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[67] += qdot; - wdot[73] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[61] += qdot; + wdot[64] -= qdot; } { - // reaction 683: c7h15o2-3 => c7h14ooh3-5 - const amrex::Real k_f = 25000000000 * exp(-(10492.0674820284) * invT); - const amrex::Real qf = k_f * (sc[67]); + // reaction 647: c7h15-4 + o2 => c7h14-3 + ho2 + const amrex::Real k_f = 6e-15 * exp(-(1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[67] -= qdot; - wdot[74] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[62] -= qdot; + wdot[64] += qdot; } { - // reaction 684: c7h14ooh3-5 => c7h15o2-3 + // reaction 648: c7h14-3 + ho2 => c7h15-4 + o2 const amrex::Real k_f = - 38840000000 * exp((-0.51) * logT - (4065.99065970213) * invT); - const amrex::Real qf = k_f * (sc[74]); + 5.113e-15 * exp((-0.01) * logT - (9148.4789843298) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[67] += qdot; - wdot[74] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[62] += qdot; + wdot[64] -= qdot; } { - // reaction 685: c7h15o2-4 => c7h14ooh4-2 - const amrex::Real k_f = 50000000000 * exp(-(10492.0674820284) * invT); - const amrex::Real qf = k_f * (sc[68]); + // reaction 649: c7h15-1 => c7h15-3 + const amrex::Real k_f = + 1386000000 * exp((0.98) * logT - (16988.5946375673) * invT); + const amrex::Real qf = k_f * (sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[68] -= qdot; - wdot[75] += qdot; + wdot[59] -= qdot; + wdot[61] += qdot; } { - // reaction 686: c7h14ooh4-2 => c7h15o2-4 + // reaction 650: c7h15-3 => c7h15-1 const amrex::Real k_f = - 5655000000 * exp((-0.11) * logT - (4161.60182620503) * invT); - const amrex::Real qf = k_f * (sc[75]); + 44100000 * exp((1.38) * logT - (18256.7006353952) * invT); + const amrex::Real qf = k_f * (sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[68] += qdot; - wdot[75] -= qdot; + wdot[59] += qdot; + wdot[61] -= qdot; } { - // reaction 687: c7h15o2-4 => c7h14ooh4-3 - const amrex::Real k_f = 400000000000 * exp(-(13511.3674768567) * invT); - const amrex::Real qf = k_f * (sc[68]); + // reaction 651: c7h15-1 => c7h15-4 + const amrex::Real k_f = + 2541000000 * exp((0.35) * logT - (9943.56131630126) * invT); + const amrex::Real qf = k_f * (sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[68] -= qdot; - wdot[76] += qdot; + wdot[59] -= qdot; + wdot[62] += qdot; } { - // reaction 688: c7h14ooh4-3 => c7h15o2-4 + // reaction 652: c7h15-4 => c7h15-1 const amrex::Real k_f = - 45240000000 * exp((-0.11) * logT - (7180.90182103335) * invT); - const amrex::Real qf = k_f * (sc[76]); + 161100000 * exp((0.74) * logT - (11211.6673141292) * invT); + const amrex::Real qf = k_f * (sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[68] += qdot; - wdot[76] -= qdot; + wdot[59] += qdot; + wdot[62] -= qdot; } { - // reaction 689: c7h14ooh2-3 => c7h14-2 + ho2 + // reaction 653: c7h15-2 => c7h15-3 const amrex::Real k_f = - 1.61e+20 * exp((-2.52) * logT - (10743.6758149308) * invT); - const amrex::Real qf = k_f * (sc[70]); + 958700000 * exp((1.39) * logT - (19977.7016324474) * invT); + const amrex::Real qf = k_f * (sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[63] += qdot; - wdot[70] -= qdot; + wdot[60] -= qdot; + wdot[61] += qdot; } { - // reaction 690: c7h14-2 + ho2 => c7h14ooh2-3 - const amrex::Real k_f = 100000 * exp(-(5802.08815672842) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[63]); + // reaction 654: c7h15-3 => c7h15-2 + const amrex::Real k_f = + 958700000 * exp((1.39) * logT - (19977.7016324474) * invT); + const amrex::Real qf = k_f * (sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[63] -= qdot; - wdot[70] += qdot; + wdot[60] += qdot; + wdot[61] -= qdot; } { - // reaction 691: c7h14ooh3-2 => c7h14-2 + ho2 + // reaction 655: c7h15-1 => c7h15-2 const amrex::Real k_f = - 1.61e+20 * exp((-2.52) * logT - (10743.6758149308) * invT); - const amrex::Real qf = k_f * (sc[72]); + 547800000 * exp((1.62) * logT - (19504.6779665909) * invT); + const amrex::Real qf = k_f * (sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[63] += qdot; - wdot[72] -= qdot; + wdot[59] -= qdot; + wdot[60] += qdot; } { - // reaction 692: c7h14-2 + ho2 => c7h14ooh3-2 - const amrex::Real k_f = 100000 * exp(-(5802.08815672842) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[63]); + // reaction 656: c7h15-2 => c7h15-1 + const amrex::Real k_f = + 17430000 * exp((2.01) * logT - (20772.7839644188) * invT); + const amrex::Real qf = k_f * (sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[63] -= qdot; - wdot[72] += qdot; + wdot[59] += qdot; + wdot[60] -= qdot; } { - // reaction 693: c7h14ooh3-4 => c7h14-3 + ho2 - const amrex::Real k_f = - 1.199e+20 * exp((-2.46) * logT - (10285.7486490485) * invT); - const amrex::Real qf = k_f * (sc[73]); + // reaction 657: c7h14-2 + oh => c2h5cho + pc4h9 + const amrex::Real k_f = 100000 * exp(-(-2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[64] += qdot; - wdot[73] -= qdot; + wdot[4] -= qdot; + wdot[31] += qdot; + wdot[33] += qdot; + wdot[63] -= qdot; } { - // reaction 694: c7h14-3 + ho2 => c7h14ooh3-4 - const amrex::Real k_f = 100000 * exp(-(5298.8714909237) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[64]); + // reaction 658: c7h14-3 + oh => c2h5cho + pc4h9 + const amrex::Real k_f = 100000 * exp(-(-2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; + wdot[4] -= qdot; + wdot[31] += qdot; + wdot[33] += qdot; wdot[64] -= qdot; - wdot[73] += qdot; } { - // reaction 695: c7h14ooh4-3 => c7h14-3 + ho2 - const amrex::Real k_f = - 2.389e+20 * exp((-2.46) * logT - (10285.7486490485) * invT); - const amrex::Real qf = k_f * (sc[76]); + // reaction 659: c7h14-2 + o => c5h10-1 + ch3cho + const amrex::Real k_f = 100000 * exp(-(-528.377499094956) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[64] += qdot; - wdot[76] -= qdot; + wdot[2] -= qdot; + wdot[24] += qdot; + wdot[36] += qdot; + wdot[63] -= qdot; } { - // reaction 696: c7h14-3 + ho2 => c7h14ooh4-3 - const amrex::Real k_f = 100000 * exp(-(5298.8714909237) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[64]); + // reaction 660: c7h14-3 + o => c5h10-1 + ch3cho + const amrex::Real k_f = 100000 * exp(-(-528.377499094956) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; + wdot[2] -= qdot; + wdot[24] += qdot; + wdot[36] += qdot; wdot[64] -= qdot; - wdot[76] += qdot; } { - // reaction 697: c7h14ooh1-3 => c7h14o1-3 + oh - const amrex::Real k_f = 75000000000 * exp(-(7674.05415352198) * invT); - const amrex::Real qf = k_f * (sc[69]); + // reaction 661: c7h14-2 => c4h7 + nc3h7 + const amrex::Real k_f = 1e+16 * exp(-(35728.3832721351) * invT); + const amrex::Real qf = k_f * (sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[69] -= qdot; - wdot[81] += qdot; + wdot[28] += qdot; + wdot[29] += qdot; + wdot[63] -= qdot; } { - // reaction 698: c7h14ooh2-4 => c7h14o2-4 + oh - const amrex::Real k_f = 75000000000 * exp(-(7674.05415352198) * invT); - const amrex::Real qf = k_f * (sc[71]); + // reaction 662: c4h7 + nc3h7 => c7h14-2 + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[28] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[71] -= qdot; - wdot[82] += qdot; + wdot[28] -= qdot; + wdot[29] -= qdot; + wdot[63] += qdot; } { - // reaction 699: c7h14ooh4-2 => c7h14o2-4 + oh - const amrex::Real k_f = 75000000000 * exp(-(7674.05415352198) * invT); - const amrex::Real qf = k_f * (sc[75]); + // reaction 663: c7h14-3 => c4h7 + nc3h7 + const amrex::Real k_f = 1e+16 * exp(-(35728.3832721351) * invT); + const amrex::Real qf = k_f * (sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[75] -= qdot; - wdot[82] += qdot; + wdot[28] += qdot; + wdot[29] += qdot; + wdot[64] -= qdot; } { - // reaction 700: c7h14ooh2-4 => c5h10-1 + ch3cho + oh - const amrex::Real k_f = - 5.364e+17 * exp((-1.4) * logT - (13461.0458102763) * invT); - const amrex::Real qf = k_f * (sc[71]); + // reaction 664: c4h7 + nc3h7 => c7h14-3 + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[28] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[24] += qdot; - wdot[36] += qdot; - wdot[71] -= qdot; + wdot[28] -= qdot; + wdot[29] -= qdot; + wdot[64] += qdot; } { - // reaction 701: c7h14ooh3-5 => c2h5cho + c4h8-1 + oh + // reaction 665: c7h15o2-1 => c7h15-1 + o2 const amrex::Real k_f = - 2.47e+18 * exp((-1.55) * logT - (13596.9143100435) * invT); - const amrex::Real qf = k_f * (sc[74]); + 2.657e+20 * exp((-1.67) * logT - (17813.8699694871) * invT); + const amrex::Real qf = k_f * (sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[30] += qdot; - wdot[33] += qdot; - wdot[74] -= qdot; + wdot[3] += qdot; + wdot[59] += qdot; + wdot[65] -= qdot; } { - // reaction 702: c7h14ooh4-2 => c3h6 + nc3h7cho + oh - const amrex::Real k_f = - 1.3e+18 * exp((-1.49) * logT - (13486.2066435665) * invT); - const amrex::Real qf = k_f * (sc[75]); + // reaction 666: c7h15-1 + o2 => c7h15o2-1 + const amrex::Real k_f = 4520000; + const amrex::Real qf = k_f * (sc[3] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[26] += qdot; - wdot[52] += qdot; - wdot[75] -= qdot; + wdot[3] -= qdot; + wdot[59] -= qdot; + wdot[65] += qdot; } { - // reaction 703: c7h14ooh1-3o2 => c7h14ooh1-3 + o2 + // reaction 667: c7h15o2-2 => c7h15-2 + o2 const amrex::Real k_f = - 1.367e+23 * exp((-2.37) * logT - (18941.0753008896) * invT); - const amrex::Real qf = k_f * (sc[77]); + 1.357e+23 * exp((-2.36) * logT - (18956.1718008638) * invT); + const amrex::Real qf = k_f * (sc[66]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[69] += qdot; - wdot[77] -= qdot; + wdot[60] += qdot; + wdot[66] -= qdot; } { - // reaction 704: c7h14ooh1-3 + o2 => c7h14ooh1-3o2 + // reaction 668: c7h15-2 + o2 => c7h15o2-2 const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc[69]); + const amrex::Real qf = k_f * (sc[3] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[69] -= qdot; - wdot[77] += qdot; + wdot[60] -= qdot; + wdot[66] += qdot; } { - // reaction 705: c7h14ooh2-4o2 => c7h14ooh2-4 + o2 + // reaction 669: c7h15o2-3 => c7h15-3 + o2 const amrex::Real k_f = - 1.389e+23 * exp((-2.38) * logT - (18920.9466342575) * invT); - const amrex::Real qf = k_f * (sc[78]); + 9.879e+21 * exp((-1.97) * logT - (19051.7829673667) * invT); + const amrex::Real qf = k_f * (sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[71] += qdot; - wdot[78] -= qdot; + wdot[61] += qdot; + wdot[67] -= qdot; } { - // reaction 706: c7h14ooh2-4 + o2 => c7h14ooh2-4o2 + // reaction 670: c7h15-3 + o2 => c7h15o2-3 const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc[71]); + const amrex::Real qf = k_f * (sc[3] * sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[71] -= qdot; - wdot[78] += qdot; + wdot[61] -= qdot; + wdot[67] += qdot; } { - // reaction 707: c7h14ooh3-5o2 => c7h14ooh3-5 + o2 + // reaction 671: c7h15o2-4 => c7h15-4 + o2 const amrex::Real k_f = - 1.389e+23 * exp((-2.38) * logT - (18920.9466342575) * invT); - const amrex::Real qf = k_f * (sc[79]); + 1.357e+23 * exp((-2.36) * logT - (18956.1718008638) * invT); + const amrex::Real qf = k_f * (sc[68]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[74] += qdot; - wdot[79] -= qdot; + wdot[62] += qdot; + wdot[68] -= qdot; } { - // reaction 708: c7h14ooh3-5 + o2 => c7h14ooh3-5o2 + // reaction 672: c7h15-4 + o2 => c7h15o2-4 const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc[74]); + const amrex::Real qf = k_f * (sc[3] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[74] -= qdot; - wdot[79] += qdot; + wdot[62] -= qdot; + wdot[68] += qdot; } { - // reaction 709: c7h14ooh4-2o2 => c7h14ooh4-2 + o2 - const amrex::Real k_f = - 6.969e+22 * exp((-2.38) * logT - (18920.9466342575) * invT); - const amrex::Real qf = k_f * (sc[80]); + // reaction 673: c7h15o2-1 => c7h14ooh1-3 + const amrex::Real k_f = 25000000000 * exp(-(10492.0674820284) * invT); + const amrex::Real qf = k_f * (sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[75] += qdot; - wdot[80] -= qdot; + wdot[65] -= qdot; + wdot[69] += qdot; } { - // reaction 710: c7h14ooh4-2 + o2 => c7h14ooh4-2o2 - const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc[75]); + // reaction 674: c7h14ooh1-3 => c7h15o2-1 + const amrex::Real k_f = + 2653000000 * exp((-0.11) * logT - (4146.50532623089) * invT); + const amrex::Real qf = k_f * (sc[69]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[75] -= qdot; - wdot[80] += qdot; + wdot[65] += qdot; + wdot[69] -= qdot; } { - // reaction 711: c7h14ooh1-3o2 => nc7ket13 + oh - const amrex::Real k_f = 25000000000 * exp(-(10768.836648221) * invT); - const amrex::Real qf = k_f * (sc[77]); + // reaction 675: c7h15o2-2 => c7h14ooh2-3 + const amrex::Real k_f = 200000000000 * exp(-(13511.3674768567) * invT); + const amrex::Real qf = k_f * (sc[66]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[77] -= qdot; - wdot[83] += qdot; + wdot[66] -= qdot; + wdot[70] += qdot; } { - // reaction 712: nc7ket13 + oh => c7h14ooh1-3o2 + // reaction 676: c7h14ooh2-3 => c7h15o2-2 const amrex::Real k_f = - 0.003303 * exp((1.41) * logT - (22664.8786278446) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[83]); + 22620000000 * exp((-0.11) * logT - (7180.90182103335) * invT); + const amrex::Real qf = k_f * (sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[77] += qdot; - wdot[83] -= qdot; + wdot[66] += qdot; + wdot[70] -= qdot; } { - // reaction 713: c7h14ooh2-4o2 => nc7ket24 + oh - const amrex::Real k_f = 12500000000 * exp(-(8982.41748461425) * invT); - const amrex::Real qf = k_f * (sc[78]); + // reaction 677: c7h15o2-2 => c7h14ooh2-4 + const amrex::Real k_f = 25000000000 * exp(-(10492.0674820284) * invT); + const amrex::Real qf = k_f * (sc[66]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[78] -= qdot; - wdot[84] += qdot; + wdot[66] -= qdot; + wdot[71] += qdot; } { - // reaction 714: nc7ket24 + oh => c7h14ooh2-4o2 + // reaction 678: c7h14ooh2-4 => c7h15o2-2 const amrex::Real k_f = - 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[84]); + 2827000000 * exp((-0.11) * logT - (4161.60182620503) * invT); + const amrex::Real qf = k_f * (sc[71]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[78] += qdot; - wdot[84] -= qdot; + wdot[66] += qdot; + wdot[71] -= qdot; } { - // reaction 715: c7h14ooh3-5o2 => nc7ket35 + oh - const amrex::Real k_f = 12500000000 * exp(-(8982.41748461425) * invT); - const amrex::Real qf = k_f * (sc[79]); + // reaction 679: c7h15o2-3 => c7h14ooh3-2 + const amrex::Real k_f = 200000000000 * exp(-(13511.3674768567) * invT); + const amrex::Real qf = k_f * (sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[79] -= qdot; - wdot[85] += qdot; + wdot[67] -= qdot; + wdot[72] += qdot; } { - // reaction 716: nc7ket35 + oh => c7h14ooh3-5o2 + // reaction 680: c7h14ooh3-2 => c7h15o2-3 const amrex::Real k_f = - 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[85]); + 310700000000 * exp((-0.51) * logT - (7085.29065453045) * invT); + const amrex::Real qf = k_f * (sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[79] += qdot; - wdot[85] -= qdot; + wdot[67] += qdot; + wdot[72] -= qdot; } { - // reaction 717: c7h14ooh4-2o2 => nc7ket42 + oh - const amrex::Real k_f = 12500000000 * exp(-(8982.41748461425) * invT); - const amrex::Real qf = k_f * (sc[80]); + // reaction 681: c7h15o2-3 => c7h14ooh3-4 + const amrex::Real k_f = 200000000000 * exp(-(13511.3674768567) * invT); + const amrex::Real qf = k_f * (sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[80] -= qdot; - wdot[86] += qdot; + wdot[67] -= qdot; + wdot[73] += qdot; } { - // reaction 718: nc7ket42 + oh => c7h14ooh4-2o2 + // reaction 682: c7h14ooh3-4 => c7h15o2-3 const amrex::Real k_f = - 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[86]); + 310700000000 * exp((-0.51) * logT - (7085.29065453045) * invT); + const amrex::Real qf = k_f * (sc[73]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[80] += qdot; - wdot[86] -= qdot; + wdot[67] += qdot; + wdot[73] -= qdot; } { - // reaction 719: nc7ket13 => ch2cho + nc4h9cho + oh - const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - const amrex::Real qf = k_f * (sc[83]); + // reaction 683: c7h15o2-3 => c7h14ooh3-5 + const amrex::Real k_f = 25000000000 * exp(-(10492.0674820284) * invT); + const amrex::Real qf = k_f * (sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[23] += qdot; - wdot[56] += qdot; - wdot[83] -= qdot; + wdot[67] -= qdot; + wdot[74] += qdot; } { - // reaction 720: nc7ket24 => ch3coch2 + nc3h7cho + oh - const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - const amrex::Real qf = k_f * (sc[84]); + // reaction 684: c7h14ooh3-5 => c7h15o2-3 + const amrex::Real k_f = + 38840000000 * exp((-0.51) * logT - (4065.99065970213) * invT); + const amrex::Real qf = k_f * (sc[74]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[32] += qdot; - wdot[52] += qdot; - wdot[84] -= qdot; + wdot[67] += qdot; + wdot[74] -= qdot; } { - // reaction 721: nc7ket35 => c2h5cho + c2h5coch2 + oh - const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - const amrex::Real qf = k_f * (sc[85]); + // reaction 685: c7h15o2-4 => c7h14ooh4-2 + const amrex::Real k_f = 50000000000 * exp(-(10492.0674820284) * invT); + const amrex::Real qf = k_f * (sc[68]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[33] += qdot; - wdot[54] += qdot; - wdot[85] -= qdot; + wdot[68] -= qdot; + wdot[75] += qdot; } { - // reaction 722: nc7ket42 => ch3cho + nc3h7coch2 + oh - const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - const amrex::Real qf = k_f * (sc[86]); + // reaction 686: c7h14ooh4-2 => c7h15o2-4 + const amrex::Real k_f = + 5655000000 * exp((-0.11) * logT - (4161.60182620503) * invT); + const amrex::Real qf = k_f * (sc[75]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[24] += qdot; - wdot[55] += qdot; - wdot[86] -= qdot; + wdot[68] += qdot; + wdot[75] -= qdot; } { - // reaction 723: c7h14o2-4 + oh => c5h10-1 + ch3co + h2o - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[4] * sc[82]); + // reaction 687: c7h15o2-4 => c7h14ooh4-3 + const amrex::Real k_f = 400000000000 * exp(-(13511.3674768567) * invT); + const amrex::Real qf = k_f * (sc[68]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[22] += qdot; - wdot[36] += qdot; - wdot[82] -= qdot; + wdot[68] -= qdot; + wdot[76] += qdot; } { - // reaction 724: c7h14o1-3 + oh => c2h4 + h2o + nc4h9co - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[4] * sc[81]); + // reaction 688: c7h14ooh4-3 => c7h15o2-4 + const amrex::Real k_f = + 45240000000 * exp((-0.11) * logT - (7180.90182103335) * invT); + const amrex::Real qf = k_f * (sc[76]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[16] += qdot; - wdot[57] += qdot; - wdot[81] -= qdot; + wdot[68] += qdot; + wdot[76] -= qdot; } { - // reaction 725: c7h14o2-4 + oh => c3h6 + h2o + nc3h7co - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[4] * sc[82]); + // reaction 689: c7h14ooh2-3 => c7h14-2 + ho2 + const amrex::Real k_f = + 1.61e+20 * exp((-2.52) * logT - (10743.6758149308) * invT); + const amrex::Real qf = k_f * (sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[26] += qdot; - wdot[53] += qdot; - wdot[82] -= qdot; + wdot[11] += qdot; + wdot[63] += qdot; + wdot[70] -= qdot; } { - // reaction 726: c7h14o2-4 + ho2 => c5h10-1 + ch3co + h2o2 - const amrex::Real k_f = 5000000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[82]); + // reaction 690: c7h14-2 + ho2 => c7h14ooh2-3 + const amrex::Real k_f = 100000 * exp(-(5802.08815672842) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[11] -= qdot; - wdot[12] += qdot; - wdot[22] += qdot; - wdot[36] += qdot; - wdot[82] -= qdot; + wdot[63] -= qdot; + wdot[70] += qdot; } { - // reaction 727: c7h14o1-3 + ho2 => c2h4 + h2o2 + nc4h9co - const amrex::Real k_f = 5000000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[81]); + // reaction 691: c7h14ooh3-2 => c7h14-2 + ho2 + const amrex::Real k_f = + 1.61e+20 * exp((-2.52) * logT - (10743.6758149308) * invT); + const amrex::Real qf = k_f * (sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[12] += qdot; - wdot[16] += qdot; - wdot[57] += qdot; - wdot[81] -= qdot; + wdot[11] += qdot; + wdot[63] += qdot; + wdot[72] -= qdot; } { - // reaction 728: c7h14o2-4 + ho2 => c3h6 + h2o2 + nc3h7co - const amrex::Real k_f = 5000000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[82]); + // reaction 692: c7h14-2 + ho2 => c7h14ooh3-2 + const amrex::Real k_f = 100000 * exp(-(5802.08815672842) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[11] -= qdot; - wdot[12] += qdot; - wdot[26] += qdot; - wdot[53] += qdot; - wdot[82] -= qdot; - } -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 88; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 88; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[88]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 88; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 88; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 88; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[88]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - - // Compute conversion, see Eq 10 - for (int id = 0; id < 88; ++id) { - c[id] = x[id] * PORT; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 88; ++id) { - wdot[id] *= 1.0e-6; + wdot[63] -= qdot; + wdot[72] += qdot; } -} - -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[88]; // temporary storage - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 88; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); + { + // reaction 693: c7h14ooh3-4 => c7h14-3 + ho2 + const amrex::Real k_f = + 1.199e+20 * exp((-2.46) * logT - (10285.7486490485) * invT); + const amrex::Real qf = k_f * (sc[73]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[64] += qdot; + wdot[73] -= qdot; } - // call productionRate - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 88; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 694: c7h14-3 + ho2 => c7h14ooh3-4 + const amrex::Real k_f = 100000 * exp(-(5298.8714909237) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[64]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[64] -= qdot; + wdot[73] += qdot; } -} - -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[88]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 1.008000; // h - XW += x[1] * 2.016000; // h2 - XW += x[2] * 15.999000; // o - XW += x[3] * 31.998000; // o2 - XW += x[4] * 17.007000; // oh - XW += x[5] * 18.015000; // h2o - XW += x[6] * 28.010000; // co - XW += x[7] * 29.018000; // hco - XW += x[8] * 44.009000; // co2 - XW += x[9] * 15.035000; // ch3 - XW += x[10] * 16.043000; // ch4 - XW += x[11] * 33.006000; // ho2 - XW += x[12] * 34.014000; // h2o2 - XW += x[13] * 30.026000; // ch2o - XW += x[14] * 31.034000; // ch3o - XW += x[15] * 30.070000; // c2h6 - XW += x[16] * 28.054000; // c2h4 - XW += x[17] * 29.062000; // c2h5 - XW += x[18] * 26.038000; // c2h2 - XW += x[19] * 27.046000; // c2h3 - XW += x[20] * 42.037000; // ch2co - XW += x[21] * 41.029000; // hcco - XW += x[22] * 43.045000; // ch3co - XW += x[23] * 43.045000; // ch2cho - XW += x[24] * 44.053000; // ch3cho - XW += x[25] * 40.065000; // c3h4-a - XW += x[26] * 42.081000; // c3h6 - XW += x[27] * 54.092000; // c4h6 - XW += x[28] * 43.089000; // nc3h7 - XW += x[29] * 55.100000; // c4h7 - XW += x[30] * 56.108000; // c4h8-1 - XW += x[31] * 57.116000; // pc4h9 - XW += x[32] * 57.072000; // ch3coch2 - XW += x[33] * 58.080000; // c2h5cho - XW += x[34] * 57.072000; // c2h5co - XW += x[35] * 69.127000; // c5h9 - XW += x[36] * 70.135000; // c5h10-1 - XW += x[37] * 45.061000; // c2h5o - XW += x[38] * 47.033000; // ch3o2 - XW += x[39] * 48.041000; // ch3o2h - XW += x[40] * 55.056000; // c2h3co - XW += x[41] * 56.064000; // c2h3cho - XW += x[42] * 57.072000; // c3h5o - XW += x[43] * 71.099000; // c4h7o - XW += x[44] * 121.112000; // c4h8ooh1-3o2 - XW += x[45] * 89.114000; // c4h8ooh1-3 - XW += x[46] * 89.114000; // pc4h9o2 - XW += x[47] * 41.073000; // c3h5-a - XW += x[48] * 39.057000; // c3h3 - XW += x[49] * 38.049000; // c3h2 - XW += x[50] * 14.027000; // ch2(s) - XW += x[51] * 104.105000; // nc4ket13 - XW += x[52] * 72.107000; // nc3h7cho - XW += x[53] * 71.099000; // nc3h7co - XW += x[54] * 71.099000; // c2h5coch2 - XW += x[55] * 85.126000; // nc3h7coch2 - XW += x[56] * 86.134000; // nc4h9cho - XW += x[57] * 85.126000; // nc4h9co - XW += x[58] * 100.205000; // nc7h16 - XW += x[59] * 99.197000; // c7h15-1 - XW += x[60] * 99.197000; // c7h15-2 - XW += x[61] * 99.197000; // c7h15-3 - XW += x[62] * 99.197000; // c7h15-4 - XW += x[63] * 98.189000; // c7h14-2 - XW += x[64] * 98.189000; // c7h14-3 - XW += x[65] * 131.195000; // c7h15o2-1 - XW += x[66] * 131.195000; // c7h15o2-2 - XW += x[67] * 131.195000; // c7h15o2-3 - XW += x[68] * 131.195000; // c7h15o2-4 - XW += x[69] * 131.195000; // c7h14ooh1-3 - XW += x[70] * 131.195000; // c7h14ooh2-3 - XW += x[71] * 131.195000; // c7h14ooh2-4 - XW += x[72] * 131.195000; // c7h14ooh3-2 - XW += x[73] * 131.195000; // c7h14ooh3-4 - XW += x[74] * 131.195000; // c7h14ooh3-5 - XW += x[75] * 131.195000; // c7h14ooh4-2 - XW += x[76] * 131.195000; // c7h14ooh4-3 - XW += x[77] * 163.193000; // c7h14ooh1-3o2 - XW += x[78] * 163.193000; // c7h14ooh2-4o2 - XW += x[79] * 163.193000; // c7h14ooh3-5o2 - XW += x[80] * 163.193000; // c7h14ooh4-2o2 - XW += x[81] * 114.188000; // c7h14o1-3 - XW += x[82] * 114.188000; // c7h14o2-4 - XW += x[83] * 146.186000; // nc7ket13 - XW += x[84] * 146.186000; // nc7ket24 - XW += x[85] * 146.186000; // nc7ket35 - XW += x[86] * 146.186000; // nc7ket42 - XW += x[87] * 28.014000; // n2 - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; - // Compute conversion, see Eq 11 - for (int id = 0; id < 88; ++id) { - c[id] = x[id] * ROW; + { + // reaction 695: c7h14ooh4-3 => c7h14-3 + ho2 + const amrex::Real k_f = + 2.389e+20 * exp((-2.46) * logT - (10285.7486490485) * invT); + const amrex::Real qf = k_f * (sc[76]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] += qdot; + wdot[64] += qdot; + wdot[76] -= qdot; } - // convert to chemkin units - productionRate(wdot, c, T); + { + // reaction 696: c7h14-3 + ho2 => c7h14ooh4-3 + const amrex::Real k_f = 100000 * exp(-(5298.8714909237) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[64]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[64] -= qdot; + wdot[76] += qdot; + } - // convert to chemkin units - for (int id = 0; id < 88; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 697: c7h14ooh1-3 => c7h14o1-3 + oh + const amrex::Real k_f = 75000000000 * exp(-(7674.05415352198) * invT); + const amrex::Real qf = k_f * (sc[69]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[69] -= qdot; + wdot[81] += qdot; } -} -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // h - kcharge[1] = 0; // h2 - kcharge[2] = 0; // o - kcharge[3] = 0; // o2 - kcharge[4] = 0; // oh - kcharge[5] = 0; // h2o - kcharge[6] = 0; // co - kcharge[7] = 0; // hco - kcharge[8] = 0; // co2 - kcharge[9] = 0; // ch3 - kcharge[10] = 0; // ch4 - kcharge[11] = 0; // ho2 - kcharge[12] = 0; // h2o2 - kcharge[13] = 0; // ch2o - kcharge[14] = 0; // ch3o - kcharge[15] = 0; // c2h6 - kcharge[16] = 0; // c2h4 - kcharge[17] = 0; // c2h5 - kcharge[18] = 0; // c2h2 - kcharge[19] = 0; // c2h3 - kcharge[20] = 0; // ch2co - kcharge[21] = 0; // hcco - kcharge[22] = 0; // ch3co - kcharge[23] = 0; // ch2cho - kcharge[24] = 0; // ch3cho - kcharge[25] = 0; // c3h4-a - kcharge[26] = 0; // c3h6 - kcharge[27] = 0; // c4h6 - kcharge[28] = 0; // nc3h7 - kcharge[29] = 0; // c4h7 - kcharge[30] = 0; // c4h8-1 - kcharge[31] = 0; // pc4h9 - kcharge[32] = 0; // ch3coch2 - kcharge[33] = 0; // c2h5cho - kcharge[34] = 0; // c2h5co - kcharge[35] = 0; // c5h9 - kcharge[36] = 0; // c5h10-1 - kcharge[37] = 0; // c2h5o - kcharge[38] = 0; // ch3o2 - kcharge[39] = 0; // ch3o2h - kcharge[40] = 0; // c2h3co - kcharge[41] = 0; // c2h3cho - kcharge[42] = 0; // c3h5o - kcharge[43] = 0; // c4h7o - kcharge[44] = 0; // c4h8ooh1-3o2 - kcharge[45] = 0; // c4h8ooh1-3 - kcharge[46] = 0; // pc4h9o2 - kcharge[47] = 0; // c3h5-a - kcharge[48] = 0; // c3h3 - kcharge[49] = 0; // c3h2 - kcharge[50] = 0; // ch2(s) - kcharge[51] = 0; // nc4ket13 - kcharge[52] = 0; // nc3h7cho - kcharge[53] = 0; // nc3h7co - kcharge[54] = 0; // c2h5coch2 - kcharge[55] = 0; // nc3h7coch2 - kcharge[56] = 0; // nc4h9cho - kcharge[57] = 0; // nc4h9co - kcharge[58] = 0; // nc7h16 - kcharge[59] = 0; // c7h15-1 - kcharge[60] = 0; // c7h15-2 - kcharge[61] = 0; // c7h15-3 - kcharge[62] = 0; // c7h15-4 - kcharge[63] = 0; // c7h14-2 - kcharge[64] = 0; // c7h14-3 - kcharge[65] = 0; // c7h15o2-1 - kcharge[66] = 0; // c7h15o2-2 - kcharge[67] = 0; // c7h15o2-3 - kcharge[68] = 0; // c7h15o2-4 - kcharge[69] = 0; // c7h14ooh1-3 - kcharge[70] = 0; // c7h14ooh2-3 - kcharge[71] = 0; // c7h14ooh2-4 - kcharge[72] = 0; // c7h14ooh3-2 - kcharge[73] = 0; // c7h14ooh3-4 - kcharge[74] = 0; // c7h14ooh3-5 - kcharge[75] = 0; // c7h14ooh4-2 - kcharge[76] = 0; // c7h14ooh4-3 - kcharge[77] = 0; // c7h14ooh1-3o2 - kcharge[78] = 0; // c7h14ooh2-4o2 - kcharge[79] = 0; // c7h14ooh3-5o2 - kcharge[80] = 0; // c7h14ooh4-2o2 - kcharge[81] = 0; // c7h14o1-3 - kcharge[82] = 0; // c7h14o2-4 - kcharge[83] = 0; // nc7ket13 - kcharge[84] = 0; // nc7ket24 - kcharge[85] = 0; // nc7ket35 - kcharge[86] = 0; // nc7ket42 - kcharge[87] = 0; // n2 -} + { + // reaction 698: c7h14ooh2-4 => c7h14o2-4 + oh + const amrex::Real k_f = 75000000000 * exp(-(7674.05415352198) * invT); + const amrex::Real qf = k_f * (sc[71]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[71] -= qdot; + wdot[82] += qdot; + } -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ + { + // reaction 699: c7h14ooh4-2 => c7h14o2-4 + oh + const amrex::Real k_f = 75000000000 * exp(-(7674.05415352198) * invT); + const amrex::Real qf = k_f * (sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[75] -= qdot; + wdot[82] += qdot; + } - int kchrg[88]; - CKCHRG(kchrg); + { + // reaction 700: c7h14ooh2-4 => c5h10-1 + ch3cho + oh + const amrex::Real k_f = + 5.364e+17 * exp((-1.4) * logT - (13461.0458102763) * invT); + const amrex::Real qf = k_f * (sc[71]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[24] += qdot; + wdot[36] += qdot; + wdot[71] -= qdot; + } - for (int id = 0; id < 88; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); + { + // reaction 701: c7h14ooh3-5 => c2h5cho + c4h8-1 + oh + const amrex::Real k_f = + 2.47e+18 * exp((-1.55) * logT - (13596.9143100435) * invT); + const amrex::Real qf = k_f * (sc[74]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[30] += qdot; + wdot[33] += qdot; + wdot[74] -= qdot; } -} -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; + { + // reaction 702: c7h14ooh4-2 => c3h6 + nc3h7cho + oh + const amrex::Real k_f = + 1.3e+18 * exp((-1.49) * logT - (13486.2066435665) * invT); + const amrex::Real qf = k_f * (sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[26] += qdot; + wdot[52] += qdot; + wdot[75] -= qdot; + } - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: h - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 1: h2 - species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + - 1.65394880e-12 * T3; - // species 2: o - species[2] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + - 1.55627840e-12 * T3; - // species 3: o2 - species[3] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - - 3.50742160e-12 * T3; - // species 5: h2o - species[5] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - - 1.00263520e-11 * T3; - // species 6: co - species[6] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - - 9.89980400e-12 * T3; - // species 7: hco - species[7] = +6.19914700e-03 - 1.92461680e-05 * T + 3.26947500e-08 * T2 - - 1.82995400e-11 * T3; - // species 8: co2 - species[8] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - - 8.46912000e-12 * T3; - // species 9: ch3 - species[9] = +1.11241000e-02 - 3.36044000e-05 * T + 4.86548700e-08 * T2 - - 2.34598120e-11 * T3; - // species 10: ch4 - species[10] = +1.74766800e-02 - 5.56681800e-05 * T + 9.14912400e-08 * T2 - - 4.89572400e-11 * T3; - // species 12: h2o2 - species[12] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + - 9.88606000e-12 * T3; - // species 13: ch2o - species[13] = +1.26314400e-02 - 3.77633600e-05 * T + 6.15009300e-08 * T2 - - 3.36529480e-11 * T3; - // species 14: ch3o - species[14] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + - 8.30244400e-12 * T3; - // species 16: c2h4 - species[16] = +2.79616300e-02 - 6.77735400e-05 * T + 8.35545600e-08 * T2 - - 3.89515160e-11 * T3; - // species 17: c2h5 - species[17] = +8.71913300e-03 + 8.83967800e-06 * T + 2.80161090e-09 * T2 - - 1.57110920e-11 * T3; - // species 18: c2h2 - species[18] = +1.51904500e-02 - 3.23263800e-05 * T + 2.72369760e-08 * T2 - - 7.65098400e-12 * T3; - // species 19: c2h3 - species[19] = +7.37147600e-03 + 4.21974600e-06 * T - 3.96492600e-09 * T2 - - 4.73913600e-12 * T3; - // species 20: ch2co - species[20] = +1.21187100e-02 - 4.69009200e-06 * T - 1.94000550e-08 * T2 + - 1.56225960e-11 * T3; - // species 21: hcco - species[21] = +4.45347800e-03 + 4.53656600e-07 * T - 4.44628500e-09 * T2 + - 9.00296800e-13 * T3; - // species 22: ch3co - species[22] = +9.77822000e-03 + 9.04289600e-06 * T - 2.70283860e-08 * T2 + - 1.27748720e-11 * T3; - // species 23: ch2cho - species[23] = +1.07385700e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + - 1.14695400e-11 * T3; - // species 24: ch3cho - species[24] = +1.33699100e-02 + 9.34390600e-06 * T - 3.38442000e-08 * T2 + - 1.70542640e-11 * T3; - // species 28: nc3h7 - species[28] = +2.47892700e-02 + 3.62049800e-06 * T - 5.34979800e-08 * T2 + - 3.43319840e-11 * T3; - // species 48: c3h3 - species[48] = +1.10802800e-02 + 5.58664600e-07 * T - 1.64376360e-08 * T2 + - 7.79851600e-12 * T3; - // species 49: c3h2 - species[49] = +2.48257200e-02 - 9.18327400e-05 * T + 1.28040570e-07 * T2 - - 5.92860800e-11 * T3; - // species 50: ch2(s) - species[50] = -1.69908900e-04 + 2.05073800e-06 * T + 7.47765300e-09 * T2 - - 7.92506400e-12 * T3; - // species 87: n2 - species[87] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - } else { - // species 0: h - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 1: h2 - species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + - 6.33100800e-15 * T3; - // species 2: o - species[2] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - - 1.74722080e-15 * T3; - // species 3: o2 - species[3] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - - 4.54574000e-15 * T3; - // species 5: h2o - species[5] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - - 2.55664720e-14 * T3; - // species 6: co - species[6] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - - 2.76438080e-14 * T3; - // species 7: hco - species[7] = +3.34557300e-03 - 2.67001200e-06 * T + 7.41171900e-10 * T2 - - 6.85540400e-14 * T3; - // species 8: co2 - species[8] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - - 6.67613200e-14 * T3; - // species 9: ch3 - species[9] = +6.13797400e-03 - 4.46069000e-06 * T + 1.13554830e-09 * T2 - - 9.80863600e-14 * T3; - // species 10: ch4 - species[10] = +1.02372400e-02 - 7.75025800e-06 * T + 2.03567550e-09 * T2 - - 1.80136920e-13 * T3; - // species 12: h2o2 - species[12] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - - 5.72661600e-14 * T3; - // species 13: ch2o - species[13] = +6.68132100e-03 - 5.25791000e-06 * T + 1.42114590e-09 * T2 - - 1.28500680e-13 * T3; - // species 14: ch3o - species[14] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - - 8.45046400e-14 * T3; - // species 16: c2h4 - species[16] = +1.14851800e-02 - 8.83677000e-06 * T + 2.35338030e-09 * T2 - - 2.10673920e-13 * T3; - // species 17: c2h5 - species[17] = +6.48407700e-03 - 1.28561300e-06 * T - 7.04363700e-10 * T2 + - 1.55235080e-13 * T3; - // species 18: c2h2 - species[18] = +5.37603900e-03 - 3.82563400e-06 * T + 9.85913700e-10 * T2 - - 8.62684000e-14 * T3; - // species 19: c2h3 - species[19] = +4.01774600e-03 - 7.93348000e-07 * T - 4.32380100e-10 * T2 + - 9.51457600e-14 * T3; - // species 20: ch2co - species[20] = +5.80484000e-03 - 3.84190800e-06 * T + 8.38345500e-10 * T2 - - 5.83547200e-14 * T3; - // species 21: hcco - species[21] = +2.00040000e-03 - 4.05521400e-07 * T - 3.12339600e-10 * T2 + - 7.86066000e-14 * T3; - // species 22: ch3co - species[22] = +8.44988600e-03 - 5.70829400e-06 * T + 1.27151280e-09 * T2 - - 9.07361600e-14 * T3; - // species 23: ch2cho - species[23] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - - 8.70406800e-14 * T3; - // species 24: ch3cho - species[24] = +1.07942400e-02 - 7.29106000e-06 * T + 1.62387360e-09 * T2 - - 1.15873760e-13 * T3; - // species 28: nc3h7 - species[28] = +1.57611300e-02 - 1.03464860e-05 * T + 2.23316760e-09 * T2 - - 1.52999120e-13 * T3; - // species 48: c3h3 - species[48] = +4.35719500e-03 - 8.21813400e-07 * T - 7.10616900e-10 * T2 + - 1.75060800e-13 * T3; - // species 49: c3h2 - species[49] = +2.74874900e-03 - 8.74188600e-07 * T - 1.93667970e-10 * T2 + - 6.65554800e-14 * T3; - // species 50: ch2(s) - species[50] = +2.06678800e-03 - 3.82823200e-07 * T - 3.31401900e-10 * T2 + - 8.08540000e-14 * T3; - // species 87: n2 - species[87] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; + { + // reaction 703: c7h14ooh1-3o2 => c7h14ooh1-3 + o2 + const amrex::Real k_f = + 1.367e+23 * exp((-2.37) * logT - (18941.0753008896) * invT); + const amrex::Real qf = k_f * (sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[69] += qdot; + wdot[77] -= qdot; + } + + { + // reaction 704: c7h14ooh1-3 + o2 => c7h14ooh1-3o2 + const amrex::Real k_f = 7540000; + const amrex::Real qf = k_f * (sc[3] * sc[69]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[69] -= qdot; + wdot[77] += qdot; } - // species with midpoint at T=1357 kelvin - if (T < 1357) { - // species 4: oh - species[4] = +2.02235804e-04 - 2.27092824e-07 * T + 7.27335447e-10 * T2 - - 2.97460412e-13 * T3; - } else { - // species 4: oh - species[4] = +1.31992406e-03 - 7.19449340e-07 * T + 1.27689240e-10 * T2 - - 7.28192064e-15 * T3; + { + // reaction 705: c7h14ooh2-4o2 => c7h14ooh2-4 + o2 + const amrex::Real k_f = + 1.389e+23 * exp((-2.38) * logT - (18920.9466342575) * invT); + const amrex::Real qf = k_f * (sc[78]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[71] += qdot; + wdot[78] -= qdot; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 11: ho2 - species[11] = +3.66767950e-03 - 1.86477024e-06 * T - 9.77558757e-10 * T2 + - 6.04559648e-13 * T3; - // species 39: ch3o2h - species[39] = +1.90129767e-02 - 2.26772574e-05 * T + 1.02091996e-08 * T2 - - 1.64732089e-12 * T3; - // species 59: c7h15-1 - species[59] = +8.08826467e-02 - 1.00106551e-04 * T + 4.69647924e-08 * T2 - - 7.86464908e-12 * T3; - // species 63: c7h14-2 - species[63] = +7.90439806e-02 - 9.92203332e-05 * T + 4.75707027e-08 * T2 - - 8.21385732e-12 * T3; - // species 66: c7h15o2-2 - species[66] = +9.42381007e-02 - 1.33391021e-04 * T + 7.64386749e-08 * T2 - - 1.65284442e-11 * T3; - // species 67: c7h15o2-3 - species[67] = +9.42381007e-02 - 1.33391021e-04 * T + 7.64386749e-08 * T2 - - 1.65284442e-11 * T3; - // species 68: c7h15o2-4 - species[68] = +9.42381007e-02 - 1.33391021e-04 * T + 7.64386749e-08 * T2 - - 1.65284442e-11 * T3; - // species 78: c7h14ooh2-4o2 - species[78] = +1.10720834e-01 - 1.74235615e-04 * T + 1.09098825e-07 * T2 - - 2.51340276e-11 * T3; - // species 79: c7h14ooh3-5o2 - species[79] = +1.10720834e-01 - 1.74235615e-04 * T + 1.09098825e-07 * T2 - - 2.51340276e-11 * T3; - // species 80: c7h14ooh4-2o2 - species[80] = +1.10720834e-01 - 1.74235615e-04 * T + 1.09098825e-07 * T2 - - 2.51340276e-11 * T3; - } else { - // species 11: ho2 - species[11] = +2.38452835e-03 - 1.61269598e-06 * T + 3.72575169e-10 * T2 - - 2.86560043e-14 * T3; - // species 39: ch3o2h - species[39] = +8.06817909e-03 - 5.54189842e-06 * T + 1.29399673e-09 * T2 - - 1.00276858e-13 * T3; - // species 59: c7h15-1 - species[59] = +3.26280243e-02 - 2.22276488e-05 * T + 5.16201444e-09 * T2 - - 3.98546800e-13 * T3; - // species 63: c7h14-2 - species[63] = +3.14852991e-02 - 2.14324114e-05 * T + 4.97482986e-09 * T2 - - 3.83964714e-13 * T3; - // species 66: c7h15o2-2 - species[66] = +3.43831688e-02 - 2.37426494e-05 * T + 5.56350723e-09 * T2 - - 4.32209596e-13 * T3; - // species 67: c7h15o2-3 - species[67] = +3.43831688e-02 - 2.37426494e-05 * T + 5.56350723e-09 * T2 - - 4.32209596e-13 * T3; - // species 68: c7h15o2-4 - species[68] = +3.43831688e-02 - 2.37426494e-05 * T + 5.56350723e-09 * T2 - - 4.32209596e-13 * T3; - // species 78: c7h14ooh2-4o2 - species[78] = +3.32767285e-02 - 2.31666570e-05 * T + 5.45875914e-09 * T2 - - 4.25737676e-13 * T3; - // species 79: c7h14ooh3-5o2 - species[79] = +3.32767285e-02 - 2.31666570e-05 * T + 5.45875914e-09 * T2 - - 4.25737676e-13 * T3; - // species 80: c7h14ooh4-2o2 - species[80] = +3.32767285e-02 - 2.31666570e-05 * T + 5.45875914e-09 * T2 - - 4.25737676e-13 * T3; + { + // reaction 706: c7h14ooh2-4 + o2 => c7h14ooh2-4o2 + const amrex::Real k_f = 7540000; + const amrex::Real qf = k_f * (sc[3] * sc[71]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[71] -= qdot; + wdot[78] += qdot; + } + + { + // reaction 707: c7h14ooh3-5o2 => c7h14ooh3-5 + o2 + const amrex::Real k_f = + 1.389e+23 * exp((-2.38) * logT - (18920.9466342575) * invT); + const amrex::Real qf = k_f * (sc[79]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[74] += qdot; + wdot[79] -= qdot; + } + + { + // reaction 708: c7h14ooh3-5 + o2 => c7h14ooh3-5o2 + const amrex::Real k_f = 7540000; + const amrex::Real qf = k_f * (sc[3] * sc[74]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[74] -= qdot; + wdot[79] += qdot; + } + + { + // reaction 709: c7h14ooh4-2o2 => c7h14ooh4-2 + o2 + const amrex::Real k_f = + 6.969e+22 * exp((-2.38) * logT - (18920.9466342575) * invT); + const amrex::Real qf = k_f * (sc[80]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[75] += qdot; + wdot[80] -= qdot; + } + + { + // reaction 710: c7h14ooh4-2 + o2 => c7h14ooh4-2o2 + const amrex::Real k_f = 7540000; + const amrex::Real qf = k_f * (sc[3] * sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[75] -= qdot; + wdot[80] += qdot; + } + + { + // reaction 711: c7h14ooh1-3o2 => nc7ket13 + oh + const amrex::Real k_f = 25000000000 * exp(-(10768.836648221) * invT); + const amrex::Real qf = k_f * (sc[77]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[77] -= qdot; + wdot[83] += qdot; + } + + { + // reaction 712: nc7ket13 + oh => c7h14ooh1-3o2 + const amrex::Real k_f = + 0.003303 * exp((1.41) * logT - (22664.8786278446) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[83]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[77] += qdot; + wdot[83] -= qdot; + } + + { + // reaction 713: c7h14ooh2-4o2 => nc7ket24 + oh + const amrex::Real k_f = 12500000000 * exp(-(8982.41748461425) * invT); + const amrex::Real qf = k_f * (sc[78]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[78] -= qdot; + wdot[84] += qdot; + } + + { + // reaction 714: nc7ket24 + oh => c7h14ooh2-4o2 + const amrex::Real k_f = + 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[84]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[78] += qdot; + wdot[84] -= qdot; + } + + { + // reaction 715: c7h14ooh3-5o2 => nc7ket35 + oh + const amrex::Real k_f = 12500000000 * exp(-(8982.41748461425) * invT); + const amrex::Real qf = k_f * (sc[79]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[79] -= qdot; + wdot[85] += qdot; + } + + { + // reaction 716: nc7ket35 + oh => c7h14ooh3-5o2 + const amrex::Real k_f = + 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[85]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[79] += qdot; + wdot[85] -= qdot; + } + + { + // reaction 717: c7h14ooh4-2o2 => nc7ket42 + oh + const amrex::Real k_f = 12500000000 * exp(-(8982.41748461425) * invT); + const amrex::Real qf = k_f * (sc[80]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[80] -= qdot; + wdot[86] += qdot; + } + + { + // reaction 718: nc7ket42 + oh => c7h14ooh4-2o2 + const amrex::Real k_f = + 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[86]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[80] += qdot; + wdot[86] -= qdot; + } + + { + // reaction 719: nc7ket13 => ch2cho + nc4h9cho + oh + const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + const amrex::Real qf = k_f * (sc[83]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[23] += qdot; + wdot[56] += qdot; + wdot[83] -= qdot; + } + + { + // reaction 720: nc7ket24 => ch3coch2 + nc3h7cho + oh + const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + const amrex::Real qf = k_f * (sc[84]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[32] += qdot; + wdot[52] += qdot; + wdot[84] -= qdot; + } + + { + // reaction 721: nc7ket35 => c2h5cho + c2h5coch2 + oh + const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + const amrex::Real qf = k_f * (sc[85]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[33] += qdot; + wdot[54] += qdot; + wdot[85] -= qdot; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 15: c2h6 - species[15] = +2.40764754e-02 - 2.23786944e-05 * T + 6.25022703e-09 * T2 - - 2.11947446e-13 * T3; - } else { - // species 15: c2h6 - species[15] = +1.29236361e-02 - 8.85054392e-06 * T + 2.06217518e-09 * T2 - - 1.59560693e-13 * T3; + { + // reaction 722: nc7ket42 => ch3cho + nc3h7coch2 + oh + const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + const amrex::Real qf = k_f * (sc[86]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[24] += qdot; + wdot[55] += qdot; + wdot[86] -= qdot; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 25: c3h4-a - species[25] = +1.63343700e-02 - 3.52990000e-06 * T - 1.39420950e-08 * T2 + - 6.91652400e-12 * T3; - } else { - // species 25: c3h4-a - species[25] = +5.30213800e-03 - 7.40223600e-07 * T - 9.07915800e-10 * T2 + - 2.03583240e-13 * T3; + { + // reaction 723: c7h14o2-4 + oh => c5h10-1 + ch3co + h2o + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[4] * sc[82]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[22] += qdot; + wdot[36] += qdot; + wdot[82] -= qdot; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 26: c3h6 - species[26] = +2.89107662e-02 - 3.09773616e-05 * T + 1.16644263e-08 * T2 - - 1.35156141e-12 * T3; - // species 65: c7h15o2-1 - species[65] = +8.84061706e-02 - 1.15972252e-04 * T + 6.10724067e-08 * T2 - - 1.22584134e-11 * T3; - // species 77: c7h14ooh1-3o2 - species[77] = +1.06229796e-01 - 1.60554044e-04 * T + 9.70947279e-08 * T2 - - 2.18340189e-11 * T3; - // species 83: nc7ket13 - species[83] = +9.47373762e-02 - 1.38094730e-04 * T + 8.03461200e-08 * T2 - - 1.74556872e-11 * T3; - } else { - // species 26: c3h6 - species[26] = +1.37023634e-02 - 9.32499466e-06 * T + 2.16376321e-09 * T2 - - 1.66948050e-13 * T3; - // species 65: c7h15o2-1 - species[65] = +3.50803587e-02 - 2.42357602e-05 * T + 5.68082418e-09 * T2 - - 4.41416500e-13 * T3; - // species 77: c7h14ooh1-3o2 - species[77] = +3.40055996e-02 - 2.36831712e-05 * T + 5.58181041e-09 * T2 - - 4.35404048e-13 * T3; - // species 83: nc7ket13 - species[83] = +3.17177458e-02 - 2.20525292e-05 * T + 5.19160824e-09 * T2 - - 4.04646796e-13 * T3; + { + // reaction 724: c7h14o1-3 + oh => c2h4 + h2o + nc4h9co + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[4] * sc[81]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[16] += qdot; + wdot[57] += qdot; + wdot[81] -= qdot; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 27: c4h6 - species[27] = +4.78706062e-02 - 8.30893600e-05 * T + 5.74648656e-08 * T2 - - 1.42863403e-11 * T3; - } else { - // species 27: c4h6 - species[27] = +1.37163965e-02 - 9.39431566e-06 * T + 2.18908151e-09 * T2 - - 1.69394481e-13 * T3; + { + // reaction 725: c7h14o2-4 + oh => c3h6 + h2o + nc3h7co + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[4] * sc[82]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[26] += qdot; + wdot[53] += qdot; + wdot[82] -= qdot; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 29: c4h7 - species[29] = +4.26511243e-02 - 5.81958746e-05 * T + 3.16211742e-08 * T2 - - 6.40239416e-12 * T3; - // species 30: c4h8-1 - species[30] = +4.52580978e-02 - 5.87317118e-05 * T + 3.00661308e-08 * T2 - - 5.72766720e-12 * T3; - // species 35: c5h9 - species[35] = +5.57608487e-02 - 7.40287856e-05 * T + 3.80651703e-08 * T2 - - 7.14155340e-12 * T3; - // species 36: c5h10-1 - species[36] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - - 7.18439156e-12 * T3; - // species 64: c7h14-3 - species[64] = +8.26324377e-02 - 1.09102894e-04 * T + 5.63117466e-08 * T2 - - 1.07028488e-11 * T3; - } else { - // species 29: c4h7 - species[29] = +1.60483196e-02 - 1.09300458e-05 * T + 2.53782316e-09 * T2 - - 1.95909096e-13 * T3; - // species 30: c4h8-1 - species[30] = +1.80617877e-02 - 1.23218606e-05 * T + 2.86395888e-09 * T2 - - 2.21235856e-13 * T3; - // species 35: c5h9 - species[35] = +2.07128899e-02 - 1.41392123e-05 * T + 3.28821399e-09 * T2 - - 2.54128883e-13 * T3; - // species 36: c5h10-1 - species[36] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - - 2.73754056e-13 * T3; - // species 64: c7h14-3 - species[64] = +3.15388629e-02 - 2.15142430e-05 * T + 5.00070780e-09 * T2 - - 3.86324157e-13 * T3; + { + // reaction 726: c7h14o2-4 + ho2 => c5h10-1 + ch3co + h2o2 + const amrex::Real k_f = 5000000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[82]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[22] += qdot; + wdot[36] += qdot; + wdot[82] -= qdot; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 31: pc4h9 - species[31] = +4.78972364e-02 - 6.28046318e-05 * T + 3.29359416e-08 * T2 - - 6.48042656e-12 * T3; - // species 43: c4h7o - species[43] = +5.58562682e-02 - 8.71191534e-05 * T + 5.11767837e-08 * T2 - - 1.06254072e-11 * T3; - // species 81: c7h14o1-3 - species[81] = +1.00155088e-01 - 1.45987171e-04 * T + 8.38032810e-08 * T2 - - 1.76898278e-11 * T3; - } else { - // species 31: pc4h9 - species[31] = +1.94310717e-02 - 1.32315590e-05 * T + 3.07125408e-09 * T2 - - 2.37011883e-13 * T3; - // species 43: c4h7o - species[43] = +1.43427017e-02 - 9.63251034e-06 * T + 2.21872452e-09 * T2 - - 1.70456326e-13 * T3; - // species 81: c7h14o1-3 - species[81] = +3.32510472e-02 - 2.28915530e-05 * T + 5.35366605e-09 * T2 - - 4.15364448e-13 * T3; + { + // reaction 727: c7h14o1-3 + ho2 => c2h4 + h2o2 + nc4h9co + const amrex::Real k_f = 5000000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[81]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[16] += qdot; + wdot[57] += qdot; + wdot[81] -= qdot; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 32: ch3coch2 - species[32] = +3.01407085e-02 - 3.87011104e-05 * T + 1.91459710e-08 * T2 - - 3.46441272e-12 * T3; - // species 58: nc7h16 - species[58] = +8.54355820e-02 - 1.05069357e-04 * T + 4.88837163e-08 * T2 - - 8.09579700e-12 * T3; - } else { - // species 32: ch3coch2 - species[32] = +1.16494161e-02 - 8.02011074e-06 * T + 1.87561574e-09 * T2 - - 1.45513745e-13 * T3; - // species 58: nc7h16 - species[58] = +3.47675750e-02 - 2.36814258e-05 * T + 5.49895434e-09 * T2 - - 4.24521064e-13 * T3; + { + // reaction 728: c7h14o2-4 + ho2 => c3h6 + h2o2 + nc3h7co + const amrex::Real k_f = 5000000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[82]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[11] -= qdot; + wdot[12] += qdot; + wdot[26] += qdot; + wdot[53] += qdot; + wdot[82] -= qdot; + } +} + +// compute the production rate for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) +{ + + // convert to SI + for (int id = 0; id < 88; ++id) { + C[id] *= 1.0e6; + } + + // convert to chemkin units + productionRate(wdot, C, T); + + // convert to chemkin units + for (int id = 0; id < 88; ++id) { + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given P, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[88]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 88; i++) { + YOW += y[i] * imw(i); + } + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 88; i++) { + c[i] = PWORT * y[i] * imw(i); } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 33: c2h5cho - species[33] = +2.95501264e-02 - 3.04892504e-05 * T + 1.04851184e-08 * T2 - - 9.55586508e-13 * T3; - // species 52: nc3h7cho - species[52] = +4.19240315e-02 - 4.70297558e-05 * T + 1.88074102e-08 * T2 - - 2.43777563e-12 * T3; - } else { - // species 33: c2h5cho - species[33] = +1.39641989e-02 - 9.52496002e-06 * T + 2.21431712e-09 * T2 - - 1.71103801e-13 * T3; - // species 52: nc3h7cho - species[52] = +1.81652474e-02 - 1.23568892e-05 * T + 2.86794062e-09 * T2 - - 2.21377183e-13 * T3; - } + // convert to chemkin units + productionRate(wdot, c, T); - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 34: c2h5co - species[34] = +2.47427911e-02 - 2.42444006e-05 * T + 7.04103144e-09 * T2 - - 2.10737335e-13 * T3; - } else { - // species 34: c2h5co - species[34] = +1.17515676e-02 - 8.01229846e-06 * T + 1.86255185e-09 * T2 - - 1.43934090e-13 * T3; + // convert to chemkin units + for (int id = 0; id < 88; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 37: c2h5o - species[37] = +2.71774434e-02 - 3.31818020e-05 * T + 1.54561260e-08 * T2 - - 2.59398766e-12 * T3; - // species 55: nc3h7coch2 - species[55] = +5.68162532e-02 - 7.98225562e-05 * T + 4.58014542e-08 * T2 - - 9.96884188e-12 * T3; - // species 70: c7h14ooh2-3 - species[70] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - - 1.25088159e-11 * T3; - // species 71: c7h14ooh2-4 - species[71] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - - 1.25088159e-11 * T3; - // species 72: c7h14ooh3-2 - species[72] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - - 1.25088159e-11 * T3; - // species 73: c7h14ooh3-4 - species[73] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - - 1.25088159e-11 * T3; - // species 74: c7h14ooh3-5 - species[74] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - - 1.25088159e-11 * T3; - // species 75: c7h14ooh4-2 - species[75] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - - 1.25088159e-11 * T3; - // species 76: c7h14ooh4-3 - species[76] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - - 1.25088159e-11 * T3; - } else { - // species 37: c2h5o - species[37] = +1.13072907e-02 - 7.68842842e-06 * T + 1.78324232e-09 * T2 - - 1.37557815e-13 * T3; - // species 55: nc3h7coch2 - species[55] = +2.14093466e-02 - 1.47211923e-05 * T + 3.43970448e-09 * T2 - - 2.66685089e-13 * T3; - // species 70: c7h14ooh2-3 - species[70] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - - 4.11147780e-13 * T3; - // species 71: c7h14ooh2-4 - species[71] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - - 4.11147780e-13 * T3; - // species 72: c7h14ooh3-2 - species[72] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - - 4.11147780e-13 * T3; - // species 73: c7h14ooh3-4 - species[73] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - - 4.11147780e-13 * T3; - // species 74: c7h14ooh3-5 - species[74] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - - 4.11147780e-13 * T3; - // species 75: c7h14ooh4-2 - species[75] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - - 4.11147780e-13 * T3; - // species 76: c7h14ooh4-3 - species[76] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - - 4.11147780e-13 * T3; - } +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[88]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 38: ch3o2 - species[38] = +1.00873599e-02 - 6.43012368e-06 * T + 6.28227801e-10 * T2 + - 1.67335641e-13 * T3; - // species 46: pc4h9o2 - species[46] = +5.15513163e-02 - 6.56568800e-05 * T + 3.39194580e-08 * T2 - - 6.80474424e-12 * T3; - } else { - // species 38: ch3o2 - species[38] = +7.90728626e-03 - 5.36492468e-06 * T + 1.24167401e-09 * T2 - - 9.56029320e-14 * T3; - // species 46: pc4h9o2 - species[46] = +2.15210910e-02 - 1.48981803e-05 * T + 3.49674213e-09 * T2 - - 2.71954244e-13 * T3; + // Compute conversion, see Eq 10 + for (int id = 0; id < 88; ++id) { + c[id] = x[id] * PORT; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 40: c2h3co - species[40] = +3.15273972e-02 - 6.00437870e-05 * T + 4.44501336e-08 * T2 - - 1.15188612e-11 * T3; - } else { - // species 40: c2h3co - species[40] = +7.91296900e-03 - 5.34396560e-06 * T + 1.23334629e-09 * T2 - - 9.47915924e-14 * T3; - } + // convert to chemkin units + productionRate(wdot, c, T); - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 41: c2h3cho - species[41] = +3.54321417e-02 - 5.89872648e-05 * T + 3.84300372e-08 * T2 - - 9.04576432e-12 * T3; - } else { - // species 41: c2h3cho - species[41] = +9.48963321e-03 - 6.58621058e-06 * T + 1.54883761e-09 * T2 - - 1.20634916e-13 * T3; + // convert to chemkin units + for (int id = 0; id < 88; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 42: c3h5o - species[42] = +3.05579837e-02 - 3.61260552e-05 * T + 1.45845010e-08 * T2 - - 1.67941825e-12 * T3; - // species 53: nc3h7co - species[53] = +3.71198825e-02 - 4.13725718e-05 * T + 1.64662166e-08 * T2 - - 2.14345673e-12 * T3; - } else { - // species 42: c3h5o - species[42] = +1.14983720e-02 - 7.69291318e-06 * T + 1.76673104e-09 * T2 - - 1.35423169e-13 * T3; - // species 53: nc3h7co - species[53] = +1.63104877e-02 - 1.11528580e-05 * T + 2.59701189e-09 * T2 - - 2.00902267e-13 * T3; +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[88]; // temporary storage + + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 88; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 44: c4h8ooh1-3o2 - species[44] = +7.04994620e-02 - 1.13395765e-04 * T + 7.27883253e-08 * T2 - - 1.71886184e-11 * T3; - // species 84: nc7ket24 - species[84] = +9.58173466e-02 - 1.39337704e-04 * T + 8.08621146e-08 * T2 - - 1.75491250e-11 * T3; - // species 85: nc7ket35 - species[85] = +9.58173466e-02 - 1.39337704e-04 * T + 8.08621146e-08 * T2 - - 1.75491250e-11 * T3; - } else { - // species 44: c4h8ooh1-3o2 - species[44] = +2.05474775e-02 - 1.43815270e-05 * T + 3.40084608e-09 * T2 - - 2.65897753e-13 * T3; - // species 84: nc7ket24 - species[84] = +3.20168096e-02 - 2.23016912e-05 * T + 5.25678477e-09 * T2 - - 4.10081804e-13 * T3; - // species 85: nc7ket35 - species[85] = +3.20168096e-02 - 2.23016912e-05 * T + 5.25678477e-09 * T2 - - 4.10081804e-13 * T3; + // call productionRate + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 88; ++id) { + wdot[id] *= 1.0e-6; } +} + +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[88]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 1.008000; // h + XW += x[1] * 2.016000; // h2 + XW += x[2] * 15.999000; // o + XW += x[3] * 31.998000; // o2 + XW += x[4] * 17.007000; // oh + XW += x[5] * 18.015000; // h2o + XW += x[6] * 28.010000; // co + XW += x[7] * 29.018000; // hco + XW += x[8] * 44.009000; // co2 + XW += x[9] * 15.035000; // ch3 + XW += x[10] * 16.043000; // ch4 + XW += x[11] * 33.006000; // ho2 + XW += x[12] * 34.014000; // h2o2 + XW += x[13] * 30.026000; // ch2o + XW += x[14] * 31.034000; // ch3o + XW += x[15] * 30.070000; // c2h6 + XW += x[16] * 28.054000; // c2h4 + XW += x[17] * 29.062000; // c2h5 + XW += x[18] * 26.038000; // c2h2 + XW += x[19] * 27.046000; // c2h3 + XW += x[20] * 42.037000; // ch2co + XW += x[21] * 41.029000; // hcco + XW += x[22] * 43.045000; // ch3co + XW += x[23] * 43.045000; // ch2cho + XW += x[24] * 44.053000; // ch3cho + XW += x[25] * 40.065000; // c3h4-a + XW += x[26] * 42.081000; // c3h6 + XW += x[27] * 54.092000; // c4h6 + XW += x[28] * 43.089000; // nc3h7 + XW += x[29] * 55.100000; // c4h7 + XW += x[30] * 56.108000; // c4h8-1 + XW += x[31] * 57.116000; // pc4h9 + XW += x[32] * 57.072000; // ch3coch2 + XW += x[33] * 58.080000; // c2h5cho + XW += x[34] * 57.072000; // c2h5co + XW += x[35] * 69.127000; // c5h9 + XW += x[36] * 70.135000; // c5h10-1 + XW += x[37] * 45.061000; // c2h5o + XW += x[38] * 47.033000; // ch3o2 + XW += x[39] * 48.041000; // ch3o2h + XW += x[40] * 55.056000; // c2h3co + XW += x[41] * 56.064000; // c2h3cho + XW += x[42] * 57.072000; // c3h5o + XW += x[43] * 71.099000; // c4h7o + XW += x[44] * 121.112000; // c4h8ooh1-3o2 + XW += x[45] * 89.114000; // c4h8ooh1-3 + XW += x[46] * 89.114000; // pc4h9o2 + XW += x[47] * 41.073000; // c3h5-a + XW += x[48] * 39.057000; // c3h3 + XW += x[49] * 38.049000; // c3h2 + XW += x[50] * 14.027000; // ch2(s) + XW += x[51] * 104.105000; // nc4ket13 + XW += x[52] * 72.107000; // nc3h7cho + XW += x[53] * 71.099000; // nc3h7co + XW += x[54] * 71.099000; // c2h5coch2 + XW += x[55] * 85.126000; // nc3h7coch2 + XW += x[56] * 86.134000; // nc4h9cho + XW += x[57] * 85.126000; // nc4h9co + XW += x[58] * 100.205000; // nc7h16 + XW += x[59] * 99.197000; // c7h15-1 + XW += x[60] * 99.197000; // c7h15-2 + XW += x[61] * 99.197000; // c7h15-3 + XW += x[62] * 99.197000; // c7h15-4 + XW += x[63] * 98.189000; // c7h14-2 + XW += x[64] * 98.189000; // c7h14-3 + XW += x[65] * 131.195000; // c7h15o2-1 + XW += x[66] * 131.195000; // c7h15o2-2 + XW += x[67] * 131.195000; // c7h15o2-3 + XW += x[68] * 131.195000; // c7h15o2-4 + XW += x[69] * 131.195000; // c7h14ooh1-3 + XW += x[70] * 131.195000; // c7h14ooh2-3 + XW += x[71] * 131.195000; // c7h14ooh2-4 + XW += x[72] * 131.195000; // c7h14ooh3-2 + XW += x[73] * 131.195000; // c7h14ooh3-4 + XW += x[74] * 131.195000; // c7h14ooh3-5 + XW += x[75] * 131.195000; // c7h14ooh4-2 + XW += x[76] * 131.195000; // c7h14ooh4-3 + XW += x[77] * 163.193000; // c7h14ooh1-3o2 + XW += x[78] * 163.193000; // c7h14ooh2-4o2 + XW += x[79] * 163.193000; // c7h14ooh3-5o2 + XW += x[80] * 163.193000; // c7h14ooh4-2o2 + XW += x[81] * 114.188000; // c7h14o1-3 + XW += x[82] * 114.188000; // c7h14o2-4 + XW += x[83] * 146.186000; // nc7ket13 + XW += x[84] * 146.186000; // nc7ket24 + XW += x[85] * 146.186000; // nc7ket35 + XW += x[86] * 146.186000; // nc7ket42 + XW += x[87] * 28.014000; // n2 + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 45: c4h8ooh1-3 - species[45] = +5.18789351e-02 - 6.20823366e-05 * T + 2.59070664e-08 * T2 - - 3.37136798e-12 * T3; - } else { - // species 45: c4h8ooh1-3 - species[45] = +1.91706536e-02 - 1.31433728e-05 * T + 3.06739713e-09 * T2 - - 2.37721894e-13 * T3; + // Compute conversion, see Eq 11 + for (int id = 0; id < 88; ++id) { + c[id] = x[id] * ROW; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 47: c3h5-a - species[47] = +3.34559100e-02 - 5.06802054e-05 * T + 3.08597262e-08 * T2 - - 6.93033360e-12 * T3; - } else { - // species 47: c3h5-a - species[47] = +1.12695483e-02 - 7.67585728e-06 * T + 1.78217736e-09 * T2 - - 1.37567212e-13 * T3; - } + // convert to chemkin units + productionRate(wdot, c, T); - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: nc4ket13 - species[51] = +5.86936745e-02 - 8.99211790e-05 * T + 5.49600390e-08 * T2 - - 1.24706148e-11 * T3; - // species 86: nc7ket42 - species[86] = +9.45160149e-02 - 1.39811436e-04 * T + 8.39318748e-08 * T2 - - 1.89697772e-11 * T3; - } else { - // species 51: nc4ket13 - species[51] = +1.80940566e-02 - 1.26612646e-05 * T + 2.99358120e-09 * T2 - - 2.34030583e-13 * T3; - // species 86: nc7ket42 - species[86] = +3.21567908e-02 - 2.23923140e-05 * T + 5.27685000e-09 * T2 - - 4.11567840e-13 * T3; + // convert to chemkin units + for (int id = 0; id < 88; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 54: c2h5coch2 - species[54] = +4.39486258e-02 - 5.94004842e-05 * T + 3.16485939e-08 * T2 - - 6.34395076e-12 * T3; - // species 69: c7h14ooh1-3 - species[69] = +8.91595392e-02 - 1.13470476e-04 * T + 5.36670282e-08 * T2 - - 8.89040824e-12 * T3; - } else { - // species 54: c2h5coch2 - species[54] = +1.57866459e-02 - 1.10105837e-05 * T + 2.59761162e-09 * T2 - - 2.02765332e-13 * T3; - // species 69: c7h14ooh1-3 - species[69] = +3.24921901e-02 - 2.22519516e-05 * T + 5.18786634e-09 * T2 - - 4.01713304e-13 * T3; - } +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // h + kcharge[1] = 0; // h2 + kcharge[2] = 0; // o + kcharge[3] = 0; // o2 + kcharge[4] = 0; // oh + kcharge[5] = 0; // h2o + kcharge[6] = 0; // co + kcharge[7] = 0; // hco + kcharge[8] = 0; // co2 + kcharge[9] = 0; // ch3 + kcharge[10] = 0; // ch4 + kcharge[11] = 0; // ho2 + kcharge[12] = 0; // h2o2 + kcharge[13] = 0; // ch2o + kcharge[14] = 0; // ch3o + kcharge[15] = 0; // c2h6 + kcharge[16] = 0; // c2h4 + kcharge[17] = 0; // c2h5 + kcharge[18] = 0; // c2h2 + kcharge[19] = 0; // c2h3 + kcharge[20] = 0; // ch2co + kcharge[21] = 0; // hcco + kcharge[22] = 0; // ch3co + kcharge[23] = 0; // ch2cho + kcharge[24] = 0; // ch3cho + kcharge[25] = 0; // c3h4-a + kcharge[26] = 0; // c3h6 + kcharge[27] = 0; // c4h6 + kcharge[28] = 0; // nc3h7 + kcharge[29] = 0; // c4h7 + kcharge[30] = 0; // c4h8-1 + kcharge[31] = 0; // pc4h9 + kcharge[32] = 0; // ch3coch2 + kcharge[33] = 0; // c2h5cho + kcharge[34] = 0; // c2h5co + kcharge[35] = 0; // c5h9 + kcharge[36] = 0; // c5h10-1 + kcharge[37] = 0; // c2h5o + kcharge[38] = 0; // ch3o2 + kcharge[39] = 0; // ch3o2h + kcharge[40] = 0; // c2h3co + kcharge[41] = 0; // c2h3cho + kcharge[42] = 0; // c3h5o + kcharge[43] = 0; // c4h7o + kcharge[44] = 0; // c4h8ooh1-3o2 + kcharge[45] = 0; // c4h8ooh1-3 + kcharge[46] = 0; // pc4h9o2 + kcharge[47] = 0; // c3h5-a + kcharge[48] = 0; // c3h3 + kcharge[49] = 0; // c3h2 + kcharge[50] = 0; // ch2(s) + kcharge[51] = 0; // nc4ket13 + kcharge[52] = 0; // nc3h7cho + kcharge[53] = 0; // nc3h7co + kcharge[54] = 0; // c2h5coch2 + kcharge[55] = 0; // nc3h7coch2 + kcharge[56] = 0; // nc4h9cho + kcharge[57] = 0; // nc4h9co + kcharge[58] = 0; // nc7h16 + kcharge[59] = 0; // c7h15-1 + kcharge[60] = 0; // c7h15-2 + kcharge[61] = 0; // c7h15-3 + kcharge[62] = 0; // c7h15-4 + kcharge[63] = 0; // c7h14-2 + kcharge[64] = 0; // c7h14-3 + kcharge[65] = 0; // c7h15o2-1 + kcharge[66] = 0; // c7h15o2-2 + kcharge[67] = 0; // c7h15o2-3 + kcharge[68] = 0; // c7h15o2-4 + kcharge[69] = 0; // c7h14ooh1-3 + kcharge[70] = 0; // c7h14ooh2-3 + kcharge[71] = 0; // c7h14ooh2-4 + kcharge[72] = 0; // c7h14ooh3-2 + kcharge[73] = 0; // c7h14ooh3-4 + kcharge[74] = 0; // c7h14ooh3-5 + kcharge[75] = 0; // c7h14ooh4-2 + kcharge[76] = 0; // c7h14ooh4-3 + kcharge[77] = 0; // c7h14ooh1-3o2 + kcharge[78] = 0; // c7h14ooh2-4o2 + kcharge[79] = 0; // c7h14ooh3-5o2 + kcharge[80] = 0; // c7h14ooh4-2o2 + kcharge[81] = 0; // c7h14o1-3 + kcharge[82] = 0; // c7h14o2-4 + kcharge[83] = 0; // nc7ket13 + kcharge[84] = 0; // nc7ket24 + kcharge[85] = 0; // nc7ket35 + kcharge[86] = 0; // nc7ket42 + kcharge[87] = 0; // n2 +} - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 56: nc4h9cho - species[56] = +5.43541416e-02 - 6.42041302e-05 * T + 2.80732068e-08 * T2 - - 4.26755728e-12 * T3; - } else { - // species 56: nc4h9cho - species[56] = +2.25684519e-02 - 1.53526318e-05 * T + 3.56308107e-09 * T2 - - 2.75018222e-13 * T3; - } +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 57: nc4h9co - species[57] = +4.93682376e-02 - 5.79766164e-05 * T + 2.52859144e-08 * T2 - - 3.87314869e-12 * T3; - // species 60: c7h15-2 - species[60] = +7.56726570e-02 - 8.14947268e-05 * T + 2.79803683e-08 * T2 - - 1.96944298e-12 * T3; - // species 61: c7h15-3 - species[61] = +7.56726570e-02 - 8.14947268e-05 * T + 2.79803683e-08 * T2 - - 1.96944298e-12 * T3; - // species 62: c7h15-4 - species[62] = +7.56726570e-02 - 8.14947268e-05 * T + 2.79803683e-08 * T2 - - 1.96944298e-12 * T3; - } else { - // species 57: nc4h9co - species[57] = +2.07991920e-02 - 1.42357578e-05 * T + 3.31679925e-09 * T2 - - 2.56678875e-13 * T3; - // species 60: c7h15-2 - species[60] = +3.23324804e-02 - 2.18547614e-05 * T + 5.05071180e-09 * T2 - - 3.88709636e-13 * T3; - // species 61: c7h15-3 - species[61] = +3.23324804e-02 - 2.18547614e-05 * T + 5.05071180e-09 * T2 - - 3.88709636e-13 * T3; - // species 62: c7h15-4 - species[62] = +3.23324804e-02 - 2.18547614e-05 * T + 5.05071180e-09 * T2 - - 3.88709636e-13 * T3; - } + int kchrg[88]; + CKCHRG(kchrg); - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 82: c7h14o2-4 - species[82] = +1.01846577e-01 - 1.52009247e-04 * T + 8.89614060e-08 * T2 - - 1.89941748e-11 * T3; - } else { - // species 82: c7h14o2-4 - species[82] = +3.25585391e-02 - 2.23249812e-05 * T + 5.20720974e-09 * T2 - - 4.03252860e-13 * T3; + for (int id = 0; id < 88; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/heptane_lu_qss/mechanism.H b/Support/Mechanism/Models/heptane_lu_qss/mechanism.H index 124781395..ea41c7595 100644 --- a/Support/Mechanism/Models/heptane_lu_qss/mechanism.H +++ b/Support/Mechanism/Models/heptane_lu_qss/mechanism.H @@ -5171,29 +5171,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[55]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 55; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -5201,688 +5182,467 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: h - result += y[0] * - (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; + species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species 1: h2 - result += y[1] * - (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - - 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * - 0.4960317460317460; + species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + + 1.65394880e-12 * T3; // species 2: o - result += y[2] * - (+2.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - - 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * - 0.0625039064941559; + species[2] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + + 1.55627840e-12 * T3; // species 3: o2 - result += y[3] * - (+3.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + - 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * - 0.0312519532470779; + species[3] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - + 3.50742160e-12 * T3; // species 5: h2o - result += y[5] * - (+3.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + - 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * - 0.0555092978073827; + species[5] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - + 1.00263520e-11 * T3; // species 6: co - result += y[6] * - (+3.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + - 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * - 0.0357015351660121; + species[6] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - + 9.89980400e-12 * T3; // species 7: co2 - result += y[7] * - (+2.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + - 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * - 0.0227226249176305; + species[7] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - + 8.46912000e-12 * T3; // species 8: ch3 - result += y[8] * - (+2.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + - 1.62182900e-08 * T3 - 5.86495300e-12 * T4) * - 0.0665114732291320; + species[8] = +1.11241000e-02 - 3.36044000e-05 * T + 4.86548700e-08 * T2 - + 2.34598120e-11 * T3; // species 9: ch4 - result += y[9] * - (+7.78741500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + - 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * - 0.0623324814560868; + species[9] = +1.74766800e-02 - 5.56681800e-05 * T + 9.14912400e-08 * T2 - + 4.89572400e-11 * T3; // species 11: h2o2 - result += y[11] * - (+3.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - - 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * - 0.0293996589639560; + species[11] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + + 9.88606000e-12 * T3; // species 12: ch2o - result += y[12] * - (+1.65273100e+00 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + - 2.05003100e-08 * T3 - 8.41323700e-12 * T4) * - 0.0333044694598015; + species[12] = +1.26314400e-02 - 3.77633600e-05 * T + 6.15009300e-08 * T2 - + 3.36529480e-11 * T3; // species 14: c2h4 - result += y[14] * - (-8.61488000e-01 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + - 2.78515200e-08 * T3 - 9.73787900e-12 * T4) * - 0.0356455407428531; + species[14] = +2.79616300e-02 - 6.77735400e-05 * T + 8.35545600e-08 * T2 - + 3.89515160e-11 * T3; // species 15: c2h5 - result += y[15] * - (+2.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + - 9.33870300e-10 * T3 - 3.92777300e-12 * T4) * - 0.0344091941366733; + species[15] = +8.71913300e-03 + 8.83967800e-06 * T + 2.80161090e-09 * T2 - + 1.57110920e-11 * T3; // species 16: c2h2 - result += y[16] * - (+2.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + - 9.07899200e-09 * T3 - 1.91274600e-12 * T4) * - 0.0384054074813734; + species[16] = +1.51904500e-02 - 3.23263800e-05 * T + 2.72369760e-08 * T2 - + 7.65098400e-12 * T3; // species 17: c2h3 - result += y[17] * - (+2.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - - 1.32164200e-09 * T3 - 1.18478400e-12 * T4) * - 0.0369740442209569; + species[17] = +7.37147600e-03 + 4.21974600e-06 * T - 3.96492600e-09 * T2 - + 4.73913600e-12 * T3; // species 18: ch2co - result += y[18] * - (+2.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - - 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * - 0.0237885672145967; + species[18] = +1.21187100e-02 - 4.69009200e-06 * T - 1.94000550e-08 * T2 + + 1.56225960e-11 * T3; // species 19: hcco - result += y[19] * - (+5.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - - 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * - 0.0243730044602598; + species[19] = +4.45347800e-03 + 4.53656600e-07 * T - 4.44628500e-09 * T2 + + 9.00296800e-13 * T3; // species 20: ch3cho - result += y[20] * - (+2.50569500e+00 + 1.33699100e-02 * T + 4.67195300e-06 * T2 - - 1.12814000e-08 * T3 + 4.26356600e-12 * T4) * - 0.0226999296302181; + species[20] = +1.33699100e-02 + 9.34390600e-06 * T - 3.38442000e-08 * T2 + + 1.70542640e-11 * T3; // species 24: nc3h7 - result += y[24] * - (+1.92253700e+00 + 2.47892700e-02 * T + 1.81024900e-06 * T2 - - 1.78326600e-08 * T3 + 8.58299600e-12 * T4) * - 0.0232077792476038; + species[24] = +2.47892700e-02 + 3.62049800e-06 * T - 5.34979800e-08 * T2 + + 3.43319840e-11 * T3; // species 38: c3h3 - result += y[38] * - (+4.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - - 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * - 0.0256036049875823; + species[38] = +1.10802800e-02 + 5.58664600e-07 * T - 1.64376360e-08 * T2 + + 7.79851600e-12 * T3; // species 54: n2 - result += y[54] * - (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * - 0.0356964374955379; + species[54] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; } else { // species 0: h - result += y[0] * - (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; + species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species 1: h2 - result += y[1] * - (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - - 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * - 0.4960317460317460; + species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + + 6.33100800e-15 * T3; // species 2: o - result += y[2] * - (+2.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + - 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * - 0.0625039064941559; + species[2] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - + 1.74722080e-15 * T3; // species 3: o2 - result += y[3] * - (+3.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + - 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * - 0.0312519532470779; + species[3] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - + 4.54574000e-15 * T3; // species 5: h2o - result += y[5] * - (+2.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + - 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * - 0.0555092978073827; + species[5] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - + 2.55664720e-14 * T3; // species 6: co - result += y[6] * - (+3.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + - 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * - 0.0357015351660121; + species[6] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - + 2.76438080e-14 * T3; // species 7: co2 - result += y[7] * - (+4.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + - 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * - 0.0227226249176305; + species[7] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - + 6.67613200e-14 * T3; // species 8: ch3 - result += y[8] * - (+2.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + - 3.78516100e-10 * T3 - 2.45215900e-14 * T4) * - 0.0665114732291320; + species[8] = +6.13797400e-03 - 4.46069000e-06 * T + 1.13554830e-09 * T2 - + 9.80863600e-14 * T3; // species 9: ch4 - result += y[9] * - (+1.68347900e+00 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + - 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * - 0.0623324814560868; + species[9] = +1.02372400e-02 - 7.75025800e-06 * T + 2.03567550e-09 * T2 - + 1.80136920e-13 * T3; // species 11: h2o2 - result += y[11] * - (+4.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + - 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * - 0.0293996589639560; + species[11] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - + 5.72661600e-14 * T3; // species 12: ch2o - result += y[12] * - (+2.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + - 4.73715300e-10 * T3 - 3.21251700e-14 * T4) * - 0.0333044694598015; + species[12] = +6.68132100e-03 - 5.25791000e-06 * T + 1.42114590e-09 * T2 - + 1.28500680e-13 * T3; // species 14: c2h4 - result += y[14] * - (+3.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + - 7.84460100e-10 * T3 - 5.26684800e-14 * T4) * - 0.0356455407428531; + species[14] = +1.14851800e-02 - 8.83677000e-06 * T + 2.35338030e-09 * T2 - + 2.10673920e-13 * T3; // species 15: c2h5 - result += y[15] * - (+7.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - - 2.34787900e-10 * T3 + 3.88087700e-14 * T4) * - 0.0344091941366733; + species[15] = +6.48407700e-03 - 1.28561300e-06 * T - 7.04363700e-10 * T2 + + 1.55235080e-13 * T3; // species 16: c2h2 - result += y[16] * - (+4.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + - 3.28637900e-10 * T3 - 2.15671000e-14 * T4) * - 0.0384054074813734; + species[16] = +5.37603900e-03 - 3.82563400e-06 * T + 9.85913700e-10 * T2 - + 8.62684000e-14 * T3; // species 17: c2h3 - result += y[17] * - (+5.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - - 1.44126700e-10 * T3 + 2.37864400e-14 * T4) * - 0.0369740442209569; + species[17] = +4.01774600e-03 - 7.93348000e-07 * T - 4.32380100e-10 * T2 + + 9.51457600e-14 * T3; // species 18: ch2co - result += y[18] * - (+6.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + - 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * - 0.0237885672145967; + species[18] = +5.80484000e-03 - 3.84190800e-06 * T + 8.38345500e-10 * T2 - + 5.83547200e-14 * T3; // species 19: hcco - result += y[19] * - (+6.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - - 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * - 0.0243730044602598; + species[19] = +2.00040000e-03 - 4.05521400e-07 * T - 3.12339600e-10 * T2 + + 7.86066000e-14 * T3; // species 20: ch3cho - result += y[20] * - (+5.86865000e+00 + 1.07942400e-02 * T - 3.64553000e-06 * T2 + - 5.41291200e-10 * T3 - 2.89684400e-14 * T4) * - 0.0226999296302181; - // species 24: nc3h7 - result += y[24] * - (+7.97829100e+00 + 1.57611300e-02 * T - 5.17324300e-06 * T2 + - 7.44389200e-10 * T3 - 3.82497800e-14 * T4) * - 0.0232077792476038; + species[20] = +1.07942400e-02 - 7.29106000e-06 * T + 1.62387360e-09 * T2 - + 1.15873760e-13 * T3; + // species 24: nc3h7 + species[24] = +1.57611300e-02 - 1.03464860e-05 * T + 2.23316760e-09 * T2 - + 1.52999120e-13 * T3; // species 38: c3h3 - result += y[38] * - (+8.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - - 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * - 0.0256036049875823; + species[38] = +4.35719500e-03 - 8.21813400e-07 * T - 7.10616900e-10 * T2 + + 1.75060800e-13 * T3; // species 54: n2 - result += y[54] * - (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + - 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[54] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; } // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: oh - result += y[4] * - (+3.43586219e+00 + 2.02235804e-04 * T - 1.13546412e-07 * T2 + - 2.42445149e-10 * T3 - 7.43651031e-14 * T4) * - 0.0587993179279120; + species[4] = +2.02235804e-04 - 2.27092824e-07 * T + 7.27335447e-10 * T2 - + 2.97460412e-13 * T3; } else { // species 4: oh - result += y[4] * - (+2.62599754e+00 + 1.31992406e-03 * T - 3.59724670e-07 * T2 + - 4.25630800e-11 * T3 - 1.82048016e-15 * T4) * - 0.0587993179279120; + species[4] = +1.31992406e-03 - 7.19449340e-07 * T + 1.27689240e-10 * T2 - + 7.28192064e-15 * T3; } // species with midpoint at T=1390 kelvin if (T < 1390) { // species 10: ho2 - result += y[10] * - (+3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - - 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * - 0.0302975216627280; + species[10] = +3.66767950e-03 - 1.86477024e-06 * T - 9.77558757e-10 * T2 + + 6.04559648e-13 * T3; // species 32: ch3o2h - result += y[32] * - (+3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + - 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * - 0.0208155533814866; + species[32] = +1.90129767e-02 - 2.26772574e-05 * T + 1.02091996e-08 * T2 - + 1.64732089e-12 * T3; // species 47: c7h15o2-2 - result += y[47] * - (+3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * - 0.0076222417012843; + species[47] = +9.42381007e-02 - 1.33391021e-04 * T + 7.64386749e-08 * T2 - + 1.65284442e-11 * T3; // species 48: c7h15o2-3 - result += y[48] * - (+3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * - 0.0076222417012843; + species[48] = +9.42381007e-02 - 1.33391021e-04 * T + 7.64386749e-08 * T2 - + 1.65284442e-11 * T3; // species 49: c7h15o2-4 - result += y[49] * - (+3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + - 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * - 0.0076222417012843; + species[49] = +9.42381007e-02 - 1.33391021e-04 * T + 7.64386749e-08 * T2 - + 1.65284442e-11 * T3; } else { // species 10: ho2 - result += y[10] * - (+4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + - 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * - 0.0302975216627280; + species[10] = +2.38452835e-03 - 1.61269598e-06 * T + 3.72575169e-10 * T2 - + 2.86560043e-14 * T3; // species 32: ch3o2h - result += y[32] * - (+8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + - 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * - 0.0208155533814866; + species[32] = +8.06817909e-03 - 5.54189842e-06 * T + 1.29399673e-09 * T2 - + 1.00276858e-13 * T3; // species 47: c7h15o2-2 - result += y[47] * - (+2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * - 0.0076222417012843; + species[47] = +3.43831688e-02 - 2.37426494e-05 * T + 5.56350723e-09 * T2 - + 4.32209596e-13 * T3; // species 48: c7h15o2-3 - result += y[48] * - (+2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * - 0.0076222417012843; + species[48] = +3.43831688e-02 - 2.37426494e-05 * T + 5.56350723e-09 * T2 - + 4.32209596e-13 * T3; // species 49: c7h15o2-4 - result += y[49] * - (+2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + - 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * - 0.0076222417012843; + species[49] = +3.43831688e-02 - 2.37426494e-05 * T + 5.56350723e-09 * T2 - + 4.32209596e-13 * T3; } // species with midpoint at T=1384 kelvin if (T < 1384) { // species 13: c2h6 - result += y[13] * - (-2.52854344e-02 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + - 2.08340901e-09 * T3 - 5.29868616e-14 * T4) * - 0.0332557366145660; + species[13] = +2.40764754e-02 - 2.23786944e-05 * T + 6.25022703e-09 * T2 - + 2.11947446e-13 * T3; } else { // species 13: c2h6 - result += y[13] * - (+6.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + - 6.87391726e-10 * T3 - 3.98901732e-14 * T4) * - 0.0332557366145660; + species[13] = +1.29236361e-02 - 8.85054392e-06 * T + 2.06217518e-09 * T2 - + 1.59560693e-13 * T3; } // species with midpoint at T=1400 kelvin if (T < 1400) { // species 21: c3h4-a - result += y[21] * - (+2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * - 0.0249594409085237; + species[21] = +1.63343700e-02 - 3.52990000e-06 * T - 1.39420950e-08 * T2 + + 6.91652400e-12 * T3; } else { // species 21: c3h4-a - result += y[21] * - (+9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * - 0.0249594409085237; + species[21] = +5.30213800e-03 - 7.40223600e-07 * T - 9.07915800e-10 * T2 + + 2.03583240e-13 * T3; } // species with midpoint at T=1388 kelvin if (T < 1388) { // species 22: c3h6 - result += y[22] * - (+3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + - 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * - 0.0237636938285687; + species[22] = +2.89107662e-02 - 3.09773616e-05 * T + 1.16644263e-08 * T2 - + 1.35156141e-12 * T3; // species 46: c7h15o2-1 - result += y[46] * - (+1.20888552e+00 + 8.84061706e-02 * T - 5.79861260e-05 * T2 + - 2.03574689e-08 * T3 - 3.06460336e-12 * T4) * - 0.0076222417012843; + species[46] = +8.84061706e-02 - 1.15972252e-04 * T + 6.10724067e-08 * T2 - + 1.22584134e-11 * T3; // species 51: c7h14ooh1-3o2 - result += y[51] * - (+1.89718004e+00 + 1.06229796e-01 * T - 8.02770218e-05 * T2 + - 3.23649093e-08 * T3 - 5.45850472e-12 * T4) * - 0.0061277138112542; + species[51] = +1.06229796e-01 - 1.60554044e-04 * T + 9.70947279e-08 * T2 - + 2.18340189e-11 * T3; } else { // species 22: c3h6 - result += y[22] * - (+8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + - 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * - 0.0237636938285687; + species[22] = +1.37023634e-02 - 9.32499466e-06 * T + 2.16376321e-09 * T2 - + 1.66948050e-13 * T3; // species 46: c7h15o2-1 - result += y[46] * - (+2.52656556e+01 + 3.50803587e-02 * T - 1.21178801e-05 * T2 + - 1.89360806e-09 * T3 - 1.10354125e-13 * T4) * - 0.0076222417012843; + species[46] = +3.50803587e-02 - 2.42357602e-05 * T + 5.68082418e-09 * T2 - + 4.41416500e-13 * T3; // species 51: c7h14ooh1-3o2 - result += y[51] * - (+3.20144349e+01 + 3.40055996e-02 * T - 1.18415856e-05 * T2 + - 1.86060347e-09 * T3 - 1.08851012e-13 * T4) * - 0.0061277138112542; + species[51] = +3.40055996e-02 - 2.36831712e-05 * T + 5.58181041e-09 * T2 - + 4.35404048e-13 * T3; } // species with midpoint at T=1398 kelvin if (T < 1398) { // species 23: c4h6 - result += y[23] * - (-1.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + - 1.91549552e-08 * T3 - 3.57158507e-12 * T4) * - 0.0184870221104784; + species[23] = +4.78706062e-02 - 8.30893600e-05 * T + 5.74648656e-08 * T2 - + 1.42863403e-11 * T3; } else { // species 23: c4h6 - result += y[23] * - (+1.11633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + - 7.29693836e-10 * T3 - 4.23486203e-14 * T4) * - 0.0184870221104784; + species[23] = +1.37163965e-02 - 9.39431566e-06 * T + 2.18908151e-09 * T2 - + 1.69394481e-13 * T3; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 25: c4h7 - result += y[25] * - (-3.50508352e-01 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + - 1.05403914e-08 * T3 - 1.60059854e-12 * T4) * - 0.0181488203266788; + species[25] = +4.26511243e-02 - 5.81958746e-05 * T + 3.16211742e-08 * T2 - + 6.40239416e-12 * T3; // species 26: c4h8-1 - result += y[26] * - (-8.31372089e-01 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + - 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * - 0.0178227703714265; + species[26] = +4.52580978e-02 - 5.87317118e-05 * T + 3.00661308e-08 * T2 - + 5.72766720e-12 * T3; // species 29: c5h9 - result += y[29] * - (-1.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + - 1.26883901e-08 * T3 - 1.78538835e-12 * T4) * - 0.0144661275623128; + species[29] = +5.57608487e-02 - 7.40287856e-05 * T + 3.80651703e-08 * T2 - + 7.14155340e-12 * T3; // species 30: c5h10-1 - result += y[30] * - (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + - 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * - 0.0142582162971412; + species[30] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - + 7.18439156e-12 * T3; } else { // species 25: c4h7 - result += y[25] * - (+1.12103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + - 8.45941053e-10 * T3 - 4.89772739e-14 * T4) * - 0.0181488203266788; + species[25] = +1.60483196e-02 - 1.09300458e-05 * T + 2.53782316e-09 * T2 - + 1.95909096e-13 * T3; // species 26: c4h8-1 - result += y[26] * - (+1.13508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + - 9.54652959e-10 * T3 - 5.53089641e-14 * T4) * - 0.0178227703714265; + species[26] = +1.80617877e-02 - 1.23218606e-05 * T + 2.86395888e-09 * T2 - + 2.21235856e-13 * T3; // species 29: c5h9 - result += y[29] * - (+1.41860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + - 1.09607133e-09 * T3 - 6.35322208e-14 * T4) * - 0.0144661275623128; + species[29] = +2.07128899e-02 - 1.41392123e-05 * T + 3.28821399e-09 * T2 - + 2.54128883e-13 * T3; // species 30: c5h10-1 - result += y[30] * - (+1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + - 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * - 0.0142582162971412; + species[30] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - + 2.73754056e-13 * T3; } // species with midpoint at T=1391 kelvin if (T < 1391) { // species 27: ch3coch2 - result += y[27] * - (+1.80339187e+00 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + - 6.38199034e-09 * T3 - 8.66103180e-13 * T4) * - 0.0175217269414073; + species[27] = +3.01407085e-02 - 3.87011104e-05 * T + 1.91459710e-08 * T2 - + 3.46441272e-12 * T3; // species 45: nc7h16 - result += y[45] * - (-1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + - 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * - 0.0099795419390250; + species[45] = +8.54355820e-02 - 1.05069357e-04 * T + 4.88837163e-08 * T2 - + 8.09579700e-12 * T3; } else { // species 27: ch3coch2 - result += y[27] * - (+1.02303975e+01 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + - 6.25205246e-10 * T3 - 3.63784362e-14 * T4) * - 0.0175217269414073; + species[27] = +1.16494161e-02 - 8.02011074e-06 * T + 1.87561574e-09 * T2 - + 1.45513745e-13 * T3; // species 45: nc7h16 - result += y[45] * - (+2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + - 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * - 0.0099795419390250; + species[45] = +3.47675750e-02 - 2.36814258e-05 * T + 5.49895434e-09 * T2 - + 4.24521064e-13 * T3; } // species with midpoint at T=1378 kelvin if (T < 1378) { // species 28: c2h5cho - result += y[28] * - (+2.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + - 3.49503947e-09 * T3 - 2.38896627e-13 * T4) * - 0.0172176308539945; + species[28] = +2.95501264e-02 - 3.04892504e-05 * T + 1.04851184e-08 * T2 - + 9.55586508e-13 * T3; // species 40: nc3h7cho - result += y[40] * - (+1.87415959e+00 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + - 6.26913673e-09 * T3 - 6.09443908e-13 * T4) * - 0.0138682790852483; + species[40] = +4.19240315e-02 - 4.70297558e-05 * T + 1.88074102e-08 * T2 - + 2.43777563e-12 * T3; } else { // species 28: c2h5cho - result += y[28] * - (+1.02427695e+01 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + - 7.38105706e-10 * T3 - 4.27759503e-14 * T4) * - 0.0172176308539945; + species[28] = +1.39641989e-02 - 9.52496002e-06 * T + 2.21431712e-09 * T2 - + 1.71103801e-13 * T3; // species 40: nc3h7cho - result += y[40] * - (+1.35988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + - 9.55980208e-10 * T3 - 5.53442958e-14 * T4) * - 0.0138682790852483; + species[40] = +1.81652474e-02 - 1.23568892e-05 * T + 2.86794062e-09 * T2 - + 2.21377183e-13 * T3; } // species with midpoint at T=1385 kelvin if (T < 1385) { // species 31: ch3o2 - result += y[31] * - (+4.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + - 2.09409267e-10 * T3 + 4.18339103e-14 * T4) * - 0.0212616673399528; + species[31] = +1.00873599e-02 - 6.43012368e-06 * T + 6.28227801e-10 * T2 + + 1.67335641e-13 * T3; // species 36: pc4h9o2 - result += y[36] * - (+1.94363650e+00 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + - 1.13064860e-08 * T3 - 1.70118606e-12 * T4) * - 0.0112215813452432; + species[36] = +5.15513163e-02 - 6.56568800e-05 * T + 3.39194580e-08 * T2 - + 6.80474424e-12 * T3; } else { // species 31: ch3o2 - result += y[31] * - (+5.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + - 4.13891337e-10 * T3 - 2.39007330e-14 * T4) * - 0.0212616673399528; + species[31] = +7.90728626e-03 - 5.36492468e-06 * T + 1.24167401e-09 * T2 - + 9.56029320e-14 * T3; // species 36: pc4h9o2 - result += y[36] * - (+1.57845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + - 1.16558071e-09 * T3 - 6.79885609e-14 * T4) * - 0.0112215813452432; + species[36] = +2.15210910e-02 - 1.48981803e-05 * T + 3.49674213e-09 * T2 - + 2.71954244e-13 * T3; } // species with midpoint at T=1402 kelvin if (T < 1402) { // species 33: c2h3co - result += y[33] * - (+1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * - 0.0181633246149375; + species[33] = +3.15273972e-02 - 6.00437870e-05 * T + 4.44501336e-08 * T2 - + 1.15188612e-11 * T3; } else { // species 33: c2h3co - result += y[33] * - (+9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + - 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * - 0.0181633246149375; + species[33] = +7.91296900e-03 - 5.34396560e-06 * T + 1.23334629e-09 * T2 - + 9.47915924e-14 * T3; } // species with midpoint at T=1393 kelvin if (T < 1393) { // species 34: c2h3cho - result += y[34] * - (+2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + - 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * - 0.0178367579908676; + species[34] = +3.54321417e-02 - 5.89872648e-05 * T + 3.84300372e-08 * T2 - + 9.04576432e-12 * T3; } else { // species 34: c2h3cho - result += y[34] * - (+1.04184959e+01 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + - 5.16279203e-10 * T3 - 3.01587291e-14 * T4) * - 0.0178367579908676; + species[34] = +9.48963321e-03 - 6.58621058e-06 * T + 1.54883761e-09 * T2 - + 1.20634916e-13 * T3; } // species with midpoint at T=1387 kelvin if (T < 1387) { // species 35: c4h8ooh1-3o2 - result += y[35] * - (+2.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + - 2.42627751e-08 * T3 - 4.29715459e-12 * T4) * - 0.0082568201334302; + species[35] = +7.04994620e-02 - 1.13395765e-04 * T + 7.27883253e-08 * T2 - + 1.71886184e-11 * T3; } else { // species 35: c4h8ooh1-3o2 - result += y[35] * - (+2.23244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + - 1.13361536e-09 * T3 - 6.64744383e-14 * T4) * - 0.0082568201334302; + species[35] = +2.05474775e-02 - 1.43815270e-05 * T + 3.40084608e-09 * T2 - + 2.65897753e-13 * T3; } // species with midpoint at T=1397 kelvin if (T < 1397) { // species 37: c3h5-a - result += y[37] * - (-5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * - 0.0243468945535997; + species[37] = +3.34559100e-02 - 5.06802054e-05 * T + 3.08597262e-08 * T2 - + 6.93033360e-12 * T3; } else { // species 37: c3h5-a - result += y[37] * - (+8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * - 0.0243468945535997; + species[37] = +1.12695483e-02 - 7.67585728e-06 * T + 1.78217736e-09 * T2 - + 1.37567212e-13 * T3; } // species with midpoint at T=1386 kelvin if (T < 1386) { // species 39: nc4ket13 - result += y[39] * - (+2.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + - 1.83200130e-08 * T3 - 3.11765369e-12 * T4) * - 0.0096056865664473; + species[39] = +5.86936745e-02 - 8.99211790e-05 * T + 5.49600390e-08 * T2 - + 1.24706148e-11 * T3; } else { // species 39: nc4ket13 - result += y[39] * - (+1.96430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + - 9.97860399e-10 * T3 - 5.85076458e-14 * T4) * - 0.0096056865664473; + species[39] = +1.80940566e-02 - 1.26612646e-05 * T + 2.99358120e-09 * T2 - + 2.34030583e-13 * T3; } // species with midpoint at T=1383 kelvin if (T < 1383) { // species 41: c2h5coch2 - result += y[41] * - (+1.54013856e+00 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + - 1.05495313e-08 * T3 - 1.58598769e-12 * T4) * - 0.0140648954275025; + species[41] = +4.39486258e-02 - 5.94004842e-05 * T + 3.16485939e-08 * T2 - + 6.34395076e-12 * T3; } else { // species 41: c2h5coch2 - result += y[41] * - (+1.42098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + - 8.65870540e-10 * T3 - 5.06913329e-14 * T4) * - 0.0140648954275025; + species[41] = +1.57866459e-02 - 1.10105837e-05 * T + 2.59761162e-09 * T2 - + 2.02765332e-13 * T3; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 42: nc3h7coch2 - result += y[42] * - (+9.58299271e-01 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + - 1.52671514e-08 * T3 - 2.49221047e-12 * T4) * - 0.0117472922491366; + species[42] = +5.68162532e-02 - 7.98225562e-05 * T + 4.58014542e-08 * T2 - + 9.96884188e-12 * T3; // species 50: c7h14ooh4-3 - result += y[50] * - (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + - 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * - 0.0076222417012843; + species[50] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - + 1.25088159e-11 * T3; } else { // species 42: nc3h7coch2 - result += y[42] * - (+1.61502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + - 1.14656816e-09 * T3 - 6.66712722e-14 * T4) * - 0.0117472922491366; + species[42] = +2.14093466e-02 - 1.47211923e-05 * T + 3.43970448e-09 * T2 - + 2.66685089e-13 * T3; // species 50: c7h14ooh4-3 - result += y[50] * - (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + - 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * - 0.0076222417012843; + species[50] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - + 4.11147780e-13 * T3; } // species with midpoint at T=1381 kelvin if (T < 1381) { // species 43: nc4h9cho - result += y[43] * - (+1.59663472e+00 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + - 9.35773559e-09 * T3 - 1.06688932e-12 * T4) * - 0.0116098172614763; + species[43] = +5.43541416e-02 - 6.42041302e-05 * T + 2.80732068e-08 * T2 - + 4.26755728e-12 * T3; } else { // species 43: nc4h9cho - result += y[43] * - (+1.67965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + - 1.18769369e-09 * T3 - 6.87545554e-14 * T4) * - 0.0116098172614763; + species[43] = +2.25684519e-02 - 1.53526318e-05 * T + 3.56308107e-09 * T2 - + 2.75018222e-13 * T3; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 44: nc4h9co - result += y[44] * - (+2.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + - 8.42863812e-09 * T3 - 9.68287172e-13 * T4) * - 0.0117472922491366; + species[44] = +4.93682376e-02 - 5.79766164e-05 * T + 2.52859144e-08 * T2 - + 3.87314869e-12 * T3; } else { // species 44: nc4h9co - result += y[44] * - (+1.61782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + - 1.10559975e-09 * T3 - 6.41697187e-14 * T4) * - 0.0117472922491366; + species[44] = +2.07991920e-02 - 1.42357578e-05 * T + 3.31679925e-09 * T2 - + 2.56678875e-13 * T3; } // species with midpoint at T=1395 kelvin if (T < 1395) { // species 52: c7h14o1-3 - result += y[52] * - (-5.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + - 2.79344270e-08 * T3 - 4.42245696e-12 * T4) * - 0.0087574876519424; + species[52] = +1.00155088e-01 - 1.45987171e-04 * T + 8.38032810e-08 * T2 - + 1.76898278e-11 * T3; } else { // species 52: c7h14o1-3 - result += y[52] * - (+2.26918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + - 1.78455535e-09 * T3 - 1.03841112e-13 * T4) * - 0.0087574876519424; + species[52] = +3.32510472e-02 - 2.28915530e-05 * T + 5.35366605e-09 * T2 - + 4.15364448e-13 * T3; } // species with midpoint at T=1399 kelvin if (T < 1399) { // species 53: c7h14o2-4 - result += y[53] * - (-5.39477206e+00 + 1.01846577e-01 * T - 7.60046236e-05 * T2 + - 2.96538020e-08 * T3 - 4.74854370e-12 * T4) * - 0.0087574876519424; + species[53] = +1.01846577e-01 - 1.52009247e-04 * T + 8.89614060e-08 * T2 - + 1.89941748e-11 * T3; } else { // species 53: c7h14o2-4 - result += y[53] * - (+2.32692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + - 1.73573658e-09 * T3 - 1.00813215e-13 * T4) * - 0.0087574876519424; + species[53] = +3.25585391e-02 - 2.23249812e-05 * T + 5.20720974e-09 * T2 - + 4.03252860e-13 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[55]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[55]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 55; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -5891,213 +5651,213 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 0: h result += y[0] * - (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.9920634920634921; // species 1: h2 result += y[1] * - (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - + (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * 0.4960317460317460; // species 2: o result += y[2] * - (+1.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - + (+2.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * 0.0625039064941559; // species 3: o2 result += y[3] * - (+2.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + + (+3.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * 0.0312519532470779; // species 5: h2o result += y[5] * - (+2.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + + (+3.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * 0.0555092978073827; // species 6: co result += y[6] * - (+2.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + + (+3.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * 0.0357015351660121; // species 7: co2 result += y[7] * - (+1.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + + (+2.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * 0.0227226249176305; // species 8: ch3 result += y[8] * - (+1.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + + (+2.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + 1.62182900e-08 * T3 - 5.86495300e-12 * T4) * 0.0665114732291320; // species 9: ch4 result += y[9] * - (-2.21258500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + + (+7.78741500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * 0.0623324814560868; // species 11: h2o2 result += y[11] * - (+2.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - + (+3.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * 0.0293996589639560; // species 12: ch2o result += y[12] * - (+6.52731000e-01 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + + (+1.65273100e+00 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + 2.05003100e-08 * T3 - 8.41323700e-12 * T4) * 0.0333044694598015; // species 14: c2h4 result += y[14] * - (-1.86148800e+00 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + + (-8.61488000e-01 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + 2.78515200e-08 * T3 - 9.73787900e-12 * T4) * 0.0356455407428531; // species 15: c2h5 result += y[15] * - (+1.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + + (+2.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + 9.33870300e-10 * T3 - 3.92777300e-12 * T4) * 0.0344091941366733; // species 16: c2h2 result += y[16] * - (+1.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + + (+2.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + 9.07899200e-09 * T3 - 1.91274600e-12 * T4) * 0.0384054074813734; // species 17: c2h3 result += y[17] * - (+1.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - + (+2.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - 1.32164200e-09 * T3 - 1.18478400e-12 * T4) * 0.0369740442209569; // species 18: ch2co result += y[18] * - (+1.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - + (+2.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * 0.0237885672145967; // species 19: hcco result += y[19] * - (+4.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - + (+5.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * 0.0243730044602598; // species 20: ch3cho result += y[20] * - (+1.50569500e+00 + 1.33699100e-02 * T + 4.67195300e-06 * T2 - + (+2.50569500e+00 + 1.33699100e-02 * T + 4.67195300e-06 * T2 - 1.12814000e-08 * T3 + 4.26356600e-12 * T4) * 0.0226999296302181; // species 24: nc3h7 result += y[24] * - (+9.22537000e-01 + 2.47892700e-02 * T + 1.81024900e-06 * T2 - + (+1.92253700e+00 + 2.47892700e-02 * T + 1.81024900e-06 * T2 - 1.78326600e-08 * T3 + 8.58299600e-12 * T4) * 0.0232077792476038; // species 38: c3h3 result += y[38] * - (+3.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - + (+4.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * 0.0256036049875823; // species 54: n2 result += y[54] * - (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * 0.0356964374955379; } else { // species 0: h result += y[0] * - (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.9920634920634921; // species 1: h2 result += y[1] * - (+1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - + (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * 0.4960317460317460; // species 2: o result += y[2] * - (+1.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + + (+2.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * 0.0625039064941559; // species 3: o2 result += y[3] * - (+2.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + + (+3.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * 0.0312519532470779; // species 5: h2o result += y[5] * - (+1.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + + (+2.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * 0.0555092978073827; // species 6: co result += y[6] * - (+2.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + + (+3.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * 0.0357015351660121; // species 7: co2 result += y[7] * - (+3.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + + (+4.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * 0.0227226249176305; // species 8: ch3 result += y[8] * - (+1.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + + (+2.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + 3.78516100e-10 * T3 - 2.45215900e-14 * T4) * 0.0665114732291320; // species 9: ch4 result += y[9] * - (+6.83479000e-01 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + + (+1.68347900e+00 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * 0.0623324814560868; // species 11: h2o2 result += y[11] * - (+3.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + + (+4.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * 0.0293996589639560; // species 12: ch2o result += y[12] * - (+1.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + + (+2.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + 4.73715300e-10 * T3 - 3.21251700e-14 * T4) * 0.0333044694598015; // species 14: c2h4 result += y[14] * - (+2.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + + (+3.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + 7.84460100e-10 * T3 - 5.26684800e-14 * T4) * 0.0356455407428531; // species 15: c2h5 result += y[15] * - (+6.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - + (+7.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - 2.34787900e-10 * T3 + 3.88087700e-14 * T4) * 0.0344091941366733; // species 16: c2h2 result += y[16] * - (+3.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + + (+4.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + 3.28637900e-10 * T3 - 2.15671000e-14 * T4) * 0.0384054074813734; // species 17: c2h3 result += y[17] * - (+4.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - + (+5.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - 1.44126700e-10 * T3 + 2.37864400e-14 * T4) * 0.0369740442209569; // species 18: ch2co result += y[18] * - (+5.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + + (+6.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * 0.0237885672145967; // species 19: hcco result += y[19] * - (+5.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - + (+6.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * 0.0243730044602598; // species 20: ch3cho result += y[20] * - (+4.86865000e+00 + 1.07942400e-02 * T - 3.64553000e-06 * T2 + + (+5.86865000e+00 + 1.07942400e-02 * T - 3.64553000e-06 * T2 + 5.41291200e-10 * T3 - 2.89684400e-14 * T4) * 0.0226999296302181; // species 24: nc3h7 result += y[24] * - (+6.97829100e+00 + 1.57611300e-02 * T - 5.17324300e-06 * T2 + + (+7.97829100e+00 + 1.57611300e-02 * T - 5.17324300e-06 * T2 + 7.44389200e-10 * T3 - 3.82497800e-14 * T4) * 0.0232077792476038; // species 38: c3h3 result += y[38] * - (+7.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - + (+8.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * 0.0256036049875823; // species 54: n2 result += y[54] * - (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + + (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; } @@ -6106,13 +5866,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1357) { // species 4: oh result += y[4] * - (+2.43586219e+00 + 2.02235804e-04 * T - 1.13546412e-07 * T2 + + (+3.43586219e+00 + 2.02235804e-04 * T - 1.13546412e-07 * T2 + 2.42445149e-10 * T3 - 7.43651031e-14 * T4) * 0.0587993179279120; } else { // species 4: oh result += y[4] * - (+1.62599754e+00 + 1.31992406e-03 * T - 3.59724670e-07 * T2 + + (+2.62599754e+00 + 1.31992406e-03 * T - 3.59724670e-07 * T2 + 4.25630800e-11 * T3 - 1.82048016e-15 * T4) * 0.0587993179279120; } @@ -6121,53 +5881,53 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1390) { // species 10: ho2 result += y[10] * - (+2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + (+3.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * 0.0302975216627280; // species 32: ch3o2h result += y[32] * - (+2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + (+3.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * 0.0208155533814866; // species 47: c7h15o2-2 result += y[47] * - (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + (+3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * 0.0076222417012843; // species 48: c7h15o2-3 result += y[48] * - (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + (+3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * 0.0076222417012843; // species 49: c7h15o2-4 result += y[49] * - (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + (+3.55252917e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * 0.0076222417012843; } else { // species 10: ho2 result += y[10] * - (+3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + (+4.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * 0.0302975216627280; // species 32: ch3o2h result += y[32] * - (+7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + (+8.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * 0.0208155533814866; // species 47: c7h15o2-2 result += y[47] * - (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + (+2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * 0.0076222417012843; // species 48: c7h15o2-3 result += y[48] * - (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + (+2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * 0.0076222417012843; // species 49: c7h15o2-4 result += y[49] * - (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + (+2.60535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * 0.0076222417012843; } @@ -6176,13 +5936,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1384) { // species 13: c2h6 result += y[13] * - (-1.02528543e+00 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + + (-2.52854344e-02 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + 2.08340901e-09 * T3 - 5.29868616e-14 * T4) * 0.0332557366145660; } else { // species 13: c2h6 result += y[13] * - (+5.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + + (+6.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + 6.87391726e-10 * T3 - 3.98901732e-14 * T4) * 0.0332557366145660; } @@ -6191,13 +5951,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1400) { // species 21: c3h4-a result += y[21] * - (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + (+2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * 0.0249594409085237; } else { // species 21: c3h4-a result += y[21] * - (+8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + (+9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * 0.0249594409085237; } @@ -6206,33 +5966,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1388) { // species 22: c3h6 result += y[22] * - (-6.05384556e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + (+3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * 0.0237636938285687; // species 46: c7h15o2-1 result += y[46] * - (+2.08885520e-01 + 8.84061706e-02 * T - 5.79861260e-05 * T2 + + (+1.20888552e+00 + 8.84061706e-02 * T - 5.79861260e-05 * T2 + 2.03574689e-08 * T3 - 3.06460336e-12 * T4) * 0.0076222417012843; // species 51: c7h14ooh1-3o2 result += y[51] * - (+8.97180040e-01 + 1.06229796e-01 * T - 8.02770218e-05 * T2 + + (+1.89718004e+00 + 1.06229796e-01 * T - 8.02770218e-05 * T2 + 3.23649093e-08 * T3 - 5.45850472e-12 * T4) * 0.0061277138112542; } else { // species 22: c3h6 result += y[22] * - (+7.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + (+8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * 0.0237636938285687; // species 46: c7h15o2-1 result += y[46] * - (+2.42656556e+01 + 3.50803587e-02 * T - 1.21178801e-05 * T2 + + (+2.52656556e+01 + 3.50803587e-02 * T - 1.21178801e-05 * T2 + 1.89360806e-09 * T3 - 1.10354125e-13 * T4) * 0.0076222417012843; // species 51: c7h14ooh1-3o2 result += y[51] * - (+3.10144349e+01 + 3.40055996e-02 * T - 1.18415856e-05 * T2 + + (+3.20144349e+01 + 3.40055996e-02 * T - 1.18415856e-05 * T2 + 1.86060347e-09 * T3 - 1.08851012e-13 * T4) * 0.0061277138112542; } @@ -6241,13 +6001,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1398) { // species 23: c4h6 result += y[23] * - (-2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + + (-1.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + 1.91549552e-08 * T3 - 3.57158507e-12 * T4) * 0.0184870221104784; } else { // species 23: c4h6 result += y[23] * - (+1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + (+1.11633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + 7.29693836e-10 * T3 - 4.23486203e-14 * T4) * 0.0184870221104784; } @@ -6256,43 +6016,43 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1392) { // species 25: c4h7 result += y[25] * - (-1.35050835e+00 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + + (-3.50508352e-01 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + 1.05403914e-08 * T3 - 1.60059854e-12 * T4) * 0.0181488203266788; // species 26: c4h8-1 result += y[26] * - (-1.83137209e+00 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + + (-8.31372089e-01 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * 0.0178227703714265; // species 29: c5h9 result += y[29] * - (-2.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + + (-1.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + 1.26883901e-08 * T3 - 1.78538835e-12 * T4) * 0.0144661275623128; // species 30: c5h10-1 result += y[30] * - (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + (-1.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * 0.0142582162971412; } else { // species 25: c4h7 result += y[25] * - (+1.02103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + + (+1.12103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + 8.45941053e-10 * T3 - 4.89772739e-14 * T4) * 0.0181488203266788; // species 26: c4h8-1 result += y[26] * - (+1.03508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + + (+1.13508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + 9.54652959e-10 * T3 - 5.53089641e-14 * T4) * 0.0178227703714265; // species 29: c5h9 result += y[29] * - (+1.31860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + + (+1.41860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + 1.09607133e-09 * T3 - 6.35322208e-14 * T4) * 0.0144661275623128; // species 30: c5h10-1 result += y[30] * - (+1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + (+1.45851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * 0.0142582162971412; } @@ -6301,23 +6061,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1391) { // species 27: ch3coch2 result += y[27] * - (+8.03391870e-01 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + + (+1.80339187e+00 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + 6.38199034e-09 * T3 - 8.66103180e-13 * T4) * 0.0175217269414073; // species 45: nc7h16 result += y[45] * - (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + (-1.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * 0.0099795419390250; } else { // species 27: ch3coch2 result += y[27] * - (+9.23039750e+00 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + + (+1.02303975e+01 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + 6.25205246e-10 * T3 - 3.63784362e-14 * T4) * 0.0175217269414073; // species 45: nc7h16 result += y[45] * - (+2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + (+2.22148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * 0.0099795419390250; } @@ -6326,23 +6086,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1378) { // species 28: c2h5cho result += y[28] * - (+1.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + + (+2.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + 3.49503947e-09 * T3 - 2.38896627e-13 * T4) * 0.0172176308539945; // species 40: nc3h7cho result += y[40] * - (+8.74159590e-01 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + + (+1.87415959e+00 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + 6.26913673e-09 * T3 - 6.09443908e-13 * T4) * 0.0138682790852483; } else { // species 28: c2h5cho result += y[28] * - (+9.24276950e+00 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + + (+1.02427695e+01 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + 7.38105706e-10 * T3 - 4.27759503e-14 * T4) * 0.0172176308539945; // species 40: nc3h7cho result += y[40] * - (+1.25988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + + (+1.35988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + 9.55980208e-10 * T3 - 5.53442958e-14 * T4) * 0.0138682790852483; } @@ -6351,23 +6111,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1385) { // species 31: ch3o2 result += y[31] * - (+3.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + + (+4.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + 2.09409267e-10 * T3 + 4.18339103e-14 * T4) * 0.0212616673399528; // species 36: pc4h9o2 result += y[36] * - (+9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + + (+1.94363650e+00 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + 1.13064860e-08 * T3 - 1.70118606e-12 * T4) * 0.0112215813452432; } else { // species 31: ch3o2 result += y[31] * - (+4.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + + (+5.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + 4.13891337e-10 * T3 - 2.39007330e-14 * T4) * 0.0212616673399528; // species 36: pc4h9o2 result += y[36] * - (+1.47845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + + (+1.57845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + 1.16558071e-09 * T3 - 6.79885609e-14 * T4) * 0.0112215813452432; } @@ -6376,13 +6136,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1402) { // species 33: c2h3co result += y[33] * - (+3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + (+1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * 0.0181633246149375; } else { // species 33: c2h3co result += y[33] * - (+8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + (+9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * 0.0181633246149375; } @@ -6391,13 +6151,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1393) { // species 34: c2h3cho result += y[34] * - (-7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + (+2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * 0.0178367579908676; } else { // species 34: c2h3cho result += y[34] * - (+9.41849590e+00 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + + (+1.04184959e+01 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + 5.16279203e-10 * T3 - 3.01587291e-14 * T4) * 0.0178367579908676; } @@ -6406,13 +6166,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1387) { // species 35: c4h8ooh1-3o2 result += y[35] * - (+1.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + + (+2.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + 2.42627751e-08 * T3 - 4.29715459e-12 * T4) * 0.0082568201334302; } else { // species 35: c4h8ooh1-3o2 result += y[35] * - (+2.13244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + + (+2.23244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + 1.13361536e-09 * T3 - 6.64744383e-14 * T4) * 0.0082568201334302; } @@ -6421,13 +6181,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1397) { // species 37: c3h5-a result += y[37] * - (-1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + (-5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * 0.0243468945535997; } else { // species 37: c3h5-a result += y[37] * - (+7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + (+8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * 0.0243468945535997; } @@ -6436,13 +6196,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1386) { // species 39: nc4ket13 result += y[39] * - (+1.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + + (+2.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + 1.83200130e-08 * T3 - 3.11765369e-12 * T4) * 0.0096056865664473; } else { // species 39: nc4ket13 result += y[39] * - (+1.86430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + + (+1.96430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + 9.97860399e-10 * T3 - 5.85076458e-14 * T4) * 0.0096056865664473; } @@ -6451,13 +6211,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1383) { // species 41: c2h5coch2 result += y[41] * - (+5.40138560e-01 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + + (+1.54013856e+00 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + 1.05495313e-08 * T3 - 1.58598769e-12 * T4) * 0.0140648954275025; } else { // species 41: c2h5coch2 result += y[41] * - (+1.32098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + + (+1.42098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + 8.65870540e-10 * T3 - 5.06913329e-14 * T4) * 0.0140648954275025; } @@ -6466,23 +6226,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1389) { // species 42: nc3h7coch2 result += y[42] * - (-4.17007290e-02 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + + (+9.58299271e-01 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + 1.52671514e-08 * T3 - 2.49221047e-12 * T4) * 0.0117472922491366; // species 50: c7h14ooh4-3 result += y[50] * - (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + (+8.49786005e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * 0.0076222417012843; } else { // species 42: nc3h7coch2 result += y[42] * - (+1.51502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + + (+1.61502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + 1.14656816e-09 * T3 - 6.66712722e-14 * T4) * 0.0117472922491366; // species 50: c7h14ooh4-3 result += y[50] * - (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + (+2.74034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * 0.0076222417012843; } @@ -6491,13 +6251,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1381) { // species 43: nc4h9cho result += y[43] * - (+5.96634720e-01 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + + (+1.59663472e+00 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + 9.35773559e-09 * T3 - 1.06688932e-12 * T4) * 0.0116098172614763; } else { // species 43: nc4h9cho result += y[43] * - (+1.57965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + + (+1.67965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + 1.18769369e-09 * T3 - 6.87545554e-14 * T4) * 0.0116098172614763; } @@ -6506,13 +6266,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1382) { // species 44: nc4h9co result += y[44] * - (+1.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + + (+2.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + 8.42863812e-09 * T3 - 9.68287172e-13 * T4) * 0.0117472922491366; } else { // species 44: nc4h9co result += y[44] * - (+1.51782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + + (+1.61782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + 1.10559975e-09 * T3 - 6.41697187e-14 * T4) * 0.0117472922491366; } @@ -6521,13 +6281,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1395) { // species 52: c7h14o1-3 result += y[52] * - (-6.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + + (-5.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + 2.79344270e-08 * T3 - 4.42245696e-12 * T4) * 0.0087574876519424; } else { // species 52: c7h14o1-3 result += y[52] * - (+2.16918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + + (+2.26918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + 1.78455535e-09 * T3 - 1.03841112e-13 * T4) * 0.0087574876519424; } @@ -6536,842 +6296,729 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1399) { // species 53: c7h14o2-4 result += y[53] * - (-6.39477206e+00 + 1.01846577e-01 * T - 7.60046236e-05 * T2 + + (-5.39477206e+00 + 1.01846577e-01 * T - 7.60046236e-05 * T2 + 2.96538020e-08 * T3 - 4.74854370e-12 * T4) * 0.0087574876519424; } else { // species 53: c7h14o2-4 result += y[53] * - (+2.22692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + + (+2.32692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + 1.73573658e-09 * T3 - 1.00813215e-13 * T4) * 0.0087574876519424; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[55]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[55]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 55; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 0: h - result += - y[0] * - (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * - 0.9920634920634921; + result += y[0] * + (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.9920634920634921; // species 1: h2 - result += - y[1] * - (+3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * - 0.4960317460317460; + result += y[1] * + (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - + 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * + 0.4960317460317460; // species 2: o - result += - y[2] * - (+2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+1.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - + 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * + 0.0625039064941559; // species 3: o2 - result += - y[3] * - (+3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + - 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * - 0.0312519532470779; + result += y[3] * + (+2.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + + 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * + 0.0312519532470779; // species 5: h2o - result += - y[5] * - (+3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + - 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+2.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + + 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * + 0.0555092978073827; // species 6: co - result += - y[6] * - (+3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + - 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * - 0.0357015351660121; + result += y[6] * + (+2.26245200e+00 + 1.51194100e-03 * T - 3.88175500e-06 * T2 + + 5.58194400e-09 * T3 - 2.47495100e-12 * T4) * + 0.0357015351660121; // species 7: co2 - result += - y[7] * - (+2.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + - 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * - 0.0227226249176305; + result += y[7] * + (+1.27572500e+00 + 9.92207200e-03 * T - 1.04091100e-05 * T2 + + 6.86668700e-09 * T3 - 2.11728000e-12 * T4) * + 0.0227226249176305; // species 8: ch3 - result += - y[8] * - (+2.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + - 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + 1.64237800e+04 * invT) * - 0.0665114732291320; + result += y[8] * + (+1.43044300e+00 + 1.11241000e-02 * T - 1.68022000e-05 * T2 + + 1.62182900e-08 * T3 - 5.86495300e-12 * T4) * + 0.0665114732291320; // species 9: ch4 - result += - y[9] * - (+7.78741500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + - 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * - 0.0623324814560868; + result += y[9] * + (-2.21258500e-01 + 1.74766800e-02 * T - 2.78340900e-05 * T2 + + 3.04970800e-08 * T3 - 1.22393100e-11 * T4) * + 0.0623324814560868; // species 11: h2o2 - result += - y[11] * - (+3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * - 0.0293996589639560; + result += y[11] * + (+2.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - + 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * + 0.0293996589639560; // species 12: ch2o - result += - y[12] * - (+1.65273100e+00 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + - 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - 1.48654000e+04 * invT) * - 0.0333044694598015; + result += y[12] * + (+6.52731000e-01 + 1.26314400e-02 * T - 1.88816800e-05 * T2 + + 2.05003100e-08 * T3 - 8.41323700e-12 * T4) * + 0.0333044694598015; // species 14: c2h4 - result += - y[14] * - (-8.61488000e-01 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + - 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + 5.57304600e+03 * invT) * - 0.0356455407428531; + result += y[14] * + (-1.86148800e+00 + 2.79616300e-02 * T - 3.38867700e-05 * T2 + + 2.78515200e-08 * T3 - 9.73787900e-12 * T4) * + 0.0356455407428531; // species 15: c2h5 - result += - y[15] * - (+2.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + - 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + 1.28704000e+04 * invT) * - 0.0344091941366733; + result += y[15] * + (+1.69070200e+00 + 8.71913300e-03 * T + 4.41983900e-06 * T2 + + 9.33870300e-10 * T3 - 3.92777300e-12 * T4) * + 0.0344091941366733; // species 16: c2h2 - result += - y[16] * - (+2.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + - 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + 2.61244400e+04 * invT) * - 0.0384054074813734; + result += y[16] * + (+1.01356200e+00 + 1.51904500e-02 * T - 1.61631900e-05 * T2 + + 9.07899200e-09 * T3 - 1.91274600e-12 * T4) * + 0.0384054074813734; // species 17: c2h3 - result += - y[17] * - (+2.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - - 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + 3.33522500e+04 * invT) * - 0.0369740442209569; + result += y[17] * + (+1.45927600e+00 + 7.37147600e-03 * T + 2.10987300e-06 * T2 - + 1.32164200e-09 * T3 - 1.18478400e-12 * T4) * + 0.0369740442209569; // species 18: ch2co - result += - y[18] * - (+2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * - 0.0237885672145967; + result += y[18] * + (+1.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - + 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * + 0.0237885672145967; // species 19: hcco - result += - y[19] * - (+5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * - 0.0243730044602598; + result += y[19] * + (+4.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - + 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * + 0.0243730044602598; // species 20: ch3cho - result += - y[20] * - (+2.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - - 2.82035000e-09 * T3 + 8.52713200e-13 * T4 - 2.12458900e+04 * invT) * - 0.0226999296302181; + result += y[20] * + (+1.50569500e+00 + 1.33699100e-02 * T + 4.67195300e-06 * T2 - + 1.12814000e-08 * T3 + 4.26356600e-12 * T4) * + 0.0226999296302181; // species 24: nc3h7 - result += - y[24] * - (+1.92253700e+00 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - - 4.45816500e-09 * T3 + 1.71659920e-12 * T4 + 9.71328100e+03 * invT) * - 0.0232077792476038; + result += y[24] * + (+9.22537000e-01 + 2.47892700e-02 * T + 1.81024900e-06 * T2 - + 1.78326600e-08 * T3 + 8.58299600e-12 * T4) * + 0.0232077792476038; // species 38: c3h3 - result += - y[38] * - (+4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * - 0.0256036049875823; + result += y[38] * + (+3.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - + 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * + 0.0256036049875823; // species 54: n2 - result += - y[54] * - (+3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * - 0.0356964374955379; + result += y[54] * + (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * + 0.0356964374955379; } else { // species 0: h - result += - y[0] * - (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * - 0.9920634920634921; + result += y[0] * + (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.9920634920634921; // species 1: h2 - result += - y[1] * - (+2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * - 0.4960317460317460; + result += y[1] * + (+1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - + 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * + 0.4960317460317460; // species 2: o - result += - y[2] * - (+2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + - 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+1.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + + 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * + 0.0625039064941559; // species 3: o2 - result += - y[3] * - (+3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + - 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * - 0.0312519532470779; + result += y[3] * + (+2.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + + 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * + 0.0312519532470779; // species 5: h2o - result += - y[5] * - (+2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + - 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+1.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + + 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * + 0.0555092978073827; // species 6: co - result += - y[6] * - (+3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + - 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * - 0.0357015351660121; + result += y[6] * + (+2.02507800e+00 + 1.44268900e-03 * T - 5.63082800e-07 * T2 + + 1.01858100e-10 * T3 - 6.91095200e-15 * T4) * + 0.0357015351660121; // species 7: co2 - result += - y[7] * - (+4.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + - 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * - 0.0227226249176305; + result += y[7] * + (+3.45362300e+00 + 3.14016900e-03 * T - 1.27841100e-06 * T2 + + 2.39399700e-10 * T3 - 1.66903300e-14 * T4) * + 0.0227226249176305; // species 8: ch3 - result += - y[8] * - (+2.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + - 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + 1.64378100e+04 * invT) * - 0.0665114732291320; + result += y[8] * + (+1.84405200e+00 + 6.13797400e-03 * T - 2.23034500e-06 * T2 + + 3.78516100e-10 * T3 - 2.45215900e-14 * T4) * + 0.0665114732291320; // species 9: ch4 - result += - y[9] * - (+1.68347900e+00 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + - 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * - 0.0623324814560868; + result += y[9] * + (+6.83479000e-01 + 1.02372400e-02 * T - 3.87512900e-06 * T2 + + 6.78558500e-10 * T3 - 4.50342300e-14 * T4) * + 0.0623324814560868; // species 11: h2o2 - result += - y[11] * - (+4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + - 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * - 0.0293996589639560; + result += y[11] * + (+3.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + + 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * + 0.0293996589639560; // species 12: ch2o - result += - y[12] * - (+2.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + - 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - 1.53203700e+04 * invT) * - 0.0333044694598015; + result += y[12] * + (+1.99560600e+00 + 6.68132100e-03 * T - 2.62895500e-06 * T2 + + 4.73715300e-10 * T3 - 3.21251700e-14 * T4) * + 0.0333044694598015; // species 14: c2h4 - result += - y[14] * - (+3.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + - 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + 4.42828900e+03 * invT) * - 0.0356455407428531; + result += y[14] * + (+2.52841900e+00 + 1.14851800e-02 * T - 4.41838500e-06 * T2 + + 7.84460100e-10 * T3 - 5.26684800e-14 * T4) * + 0.0356455407428531; // species 15: c2h5 - result += - y[15] * - (+7.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - - 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + 1.06745500e+04 * invT) * - 0.0344091941366733; + result += y[15] * + (+6.19048000e+00 + 6.48407700e-03 * T - 6.42806500e-07 * T2 - + 2.34787900e-10 * T3 + 3.88087700e-14 * T4) * + 0.0344091941366733; // species 16: c2h2 - result += - y[16] * - (+4.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + - 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + 2.56676600e+04 * invT) * - 0.0384054074813734; + result += y[16] * + (+3.43677000e+00 + 5.37603900e-03 * T - 1.91281700e-06 * T2 + + 3.28637900e-10 * T3 - 2.15671000e-14 * T4) * + 0.0384054074813734; // species 17: c2h3 - result += - y[17] * - (+5.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - - 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + 3.18543500e+04 * invT) * - 0.0369740442209569; + result += y[17] * + (+4.93346800e+00 + 4.01774600e-03 * T - 3.96674000e-07 * T2 - + 1.44126700e-10 * T3 + 2.37864400e-14 * T4) * + 0.0369740442209569; // species 18: ch2co - result += - y[18] * - (+6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + - 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * - 0.0237885672145967; + result += y[18] * + (+5.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + + 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * + 0.0237885672145967; // species 19: hcco - result += - y[19] * - (+6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * - 0.0243730044602598; + result += y[19] * + (+5.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - + 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * + 0.0243730044602598; // species 20: ch3cho - result += - y[20] * - (+5.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + - 1.35322800e-10 * T3 - 5.79368800e-15 * T4 - 2.26456900e+04 * invT) * - 0.0226999296302181; + result += y[20] * + (+4.86865000e+00 + 1.07942400e-02 * T - 3.64553000e-06 * T2 + + 5.41291200e-10 * T3 - 2.89684400e-14 * T4) * + 0.0226999296302181; // species 24: nc3h7 - result += - y[24] * - (+7.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + - 1.86097300e-10 * T3 - 7.64995600e-15 * T4 + 7.57940200e+03 * invT) * - 0.0232077792476038; + result += y[24] * + (+6.97829100e+00 + 1.57611300e-02 * T - 5.17324300e-06 * T2 + + 7.44389200e-10 * T3 - 3.82497800e-14 * T4) * + 0.0232077792476038; // species 38: c3h3 - result += - y[38] * - (+8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * - 0.0256036049875823; + result += y[38] * + (+7.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - + 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * + 0.0256036049875823; // species 54: n2 - result += - y[54] * - (+2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + - 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[54] * + (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; } // species with midpoint at T=1357 kelvin if (T < 1357) { // species 4: oh - result += - y[4] * - (+3.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + - 6.06112872e-11 * T3 - 1.48730206e-14 * T4 + 3.74321252e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+2.43586219e+00 + 2.02235804e-04 * T - 1.13546412e-07 * T2 + + 2.42445149e-10 * T3 - 7.43651031e-14 * T4) * + 0.0587993179279120; } else { // species 4: oh - result += - y[4] * - (+2.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + - 1.06407700e-11 * T3 - 3.64096032e-16 * T4 + 4.12085374e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+1.62599754e+00 + 1.31992406e-03 * T - 3.59724670e-07 * T2 + + 4.25630800e-11 * T3 - 1.82048016e-15 * T4) * + 0.0587993179279120; } // species with midpoint at T=1390 kelvin if (T < 1390) { // species 10: ho2 - result += - y[10] * - (+3.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + 8.09181013e+02 * invT) * - 0.0302975216627280; + result += y[10] * + (+2.18310656e+00 + 3.66767950e-03 * T - 9.32385122e-07 * T2 - + 3.25852919e-10 * T3 + 1.51139912e-13 * T4) * + 0.0302975216627280; // species 32: ch3o2h - result += - y[32] * - (+3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + - 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - 1.77197926e+04 * invT) * - 0.0208155533814866; + result += y[32] * + (+2.23442817e+00 + 1.90129767e-02 * T - 1.13386287e-05 * T2 + + 3.40306653e-09 * T3 - 4.11830222e-13 * T4) * + 0.0208155533814866; // species 47: c7h15o2-2 - result += - y[47] * - (+3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * - 0.0076222417012843; + result += y[47] * + (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * + 0.0076222417012843; // species 48: c7h15o2-3 - result += - y[48] * - (+3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * - 0.0076222417012843; + result += y[48] * + (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * + 0.0076222417012843; // species 49: c7h15o2-4 - result += - y[49] * - (+3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + - 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * - 0.0076222417012843; + result += y[49] * + (-6.44747083e-01 + 9.42381007e-02 * T - 6.66955106e-05 * T2 + + 2.54795583e-08 * T3 - 4.13211105e-12 * T4) * + 0.0076222417012843; } else { // species 10: ho2 - result += - y[10] * - (+4.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + - 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + 3.98127689e+02 * invT) * - 0.0302975216627280; + result += y[10] * + (+3.10547423e+00 + 2.38452835e-03 * T - 8.06347989e-07 * T2 + + 1.24191723e-10 * T3 - 7.16400108e-15 * T4) * + 0.0302975216627280; // species 32: ch3o2h - result += - y[32] * - (+8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + - 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - 1.96678771e+04 * invT) * - 0.0208155533814866; + result += y[32] * + (+7.43117091e+00 + 8.06817909e-03 * T - 2.77094921e-06 * T2 + + 4.31332243e-10 * T3 - 2.50692146e-14 * T4) * + 0.0208155533814866; // species 47: c7h15o2-2 - result += - y[47] * - (+2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * - 0.0076222417012843; + result += y[47] * + (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * + 0.0076222417012843; // species 48: c7h15o2-3 - result += - y[48] * - (+2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * - 0.0076222417012843; + result += y[48] * + (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * + 0.0076222417012843; // species 49: c7h15o2-4 - result += - y[49] * - (+2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + - 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * - 0.0076222417012843; + result += y[49] * + (+2.50535640e+01 + 3.43831688e-02 * T - 1.18713247e-05 * T2 + + 1.85450241e-09 * T3 - 1.08052399e-13 * T4) * + 0.0076222417012843; } // species with midpoint at T=1384 kelvin if (T < 1384) { // species 13: c2h6 - result += - y[13] * - (-2.52854344e-02 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + - 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - 1.12345534e+04 * invT) * - 0.0332557366145660; + result += y[13] * + (-1.02528543e+00 + 2.40764754e-02 * T - 1.11893472e-05 * T2 + + 2.08340901e-09 * T3 - 5.29868616e-14 * T4) * + 0.0332557366145660; } else { // species 13: c2h6 - result += - y[13] * - (+6.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + - 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - 1.37500014e+04 * invT) * - 0.0332557366145660; + result += y[13] * + (+5.10683385e+00 + 1.29236361e-02 * T - 4.42527196e-06 * T2 + + 6.87391726e-10 * T3 - 3.98901732e-14 * T4) * + 0.0332557366145660; } // species with midpoint at T=1400 kelvin if (T < 1400) { // species 21: c3h4-a - result += - y[21] * - (+2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * - 0.0249594409085237; + result += y[21] * + (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * + 0.0249594409085237; } else { // species 21: c3h4-a - result += - y[21] * - (+9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * - 0.0249594409085237; + result += y[21] * + (+8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * + 0.0249594409085237; } // species with midpoint at T=1388 kelvin if (T < 1388) { // species 22: c3h6 - result += - y[22] * - (+3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + - 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.06688164e+03 * invT) * - 0.0237636938285687; + result += y[22] * + (-6.05384556e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * + 0.0237636938285687; // species 46: c7h15o2-1 - result += - y[46] * - (+1.20888552e+00 + 4.42030853e-02 * T - 1.93287087e-05 * T2 + - 5.08936723e-09 * T3 - 6.12920672e-13 * T4 - 1.92918765e+04 * invT) * - 0.0076222417012843; + result += y[46] * + (+2.08885520e-01 + 8.84061706e-02 * T - 5.79861260e-05 * T2 + + 2.03574689e-08 * T3 - 3.06460336e-12 * T4) * + 0.0076222417012843; // species 51: c7h14ooh1-3o2 - result += - y[51] * - (+1.89718004e+00 + 5.31148980e-02 * T - 2.67590073e-05 * T2 + - 8.09122732e-09 * T3 - 1.09170094e-12 * T4 - 3.22790229e+04 * invT) * - 0.0061277138112542; + result += y[51] * + (+8.97180040e-01 + 1.06229796e-01 * T - 8.02770218e-05 * T2 + + 3.23649093e-08 * T3 - 5.45850472e-12 * T4) * + 0.0061277138112542; } else { // species 22: c3h6 - result += - y[22] * - (+8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + - 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.87821271e+03 * invT) * - 0.0237636938285687; + result += y[22] * + (+7.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * + 0.0237636938285687; // species 46: c7h15o2-1 - result += - y[46] * - (+2.52656556e+01 + 1.75401794e-02 * T - 4.03929337e-06 * T2 + - 4.73402015e-10 * T3 - 2.20708250e-14 * T4 - 2.81113392e+04 * invT) * - 0.0076222417012843; + result += y[46] * + (+2.42656556e+01 + 3.50803587e-02 * T - 1.21178801e-05 * T2 + + 1.89360806e-09 * T3 - 1.10354125e-13 * T4) * + 0.0076222417012843; // species 51: c7h14ooh1-3o2 - result += - y[51] * - (+3.20144349e+01 + 1.70027998e-02 * T - 3.94719520e-06 * T2 + - 4.65150867e-10 * T3 - 2.17702024e-14 * T4 - 4.27171859e+04 * invT) * - 0.0061277138112542; + result += y[51] * + (+3.10144349e+01 + 3.40055996e-02 * T - 1.18415856e-05 * T2 + + 1.86060347e-09 * T3 - 1.08851012e-13 * T4) * + 0.0061277138112542; } // species with midpoint at T=1398 kelvin if (T < 1398) { // species 23: c4h6 - result += - y[23] * - (-1.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + - 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + 1.17551314e+04 * invT) * - 0.0184870221104784; + result += y[23] * + (-2.43095121e+00 + 4.78706062e-02 * T - 4.15446800e-05 * T2 + + 1.91549552e-08 * T3 - 3.57158507e-12 * T4) * + 0.0184870221104784; } else { // species 23: c4h6 - result += - y[23] * - (+1.11633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + - 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + 7.79039770e+03 * invT) * - 0.0184870221104784; + result += y[23] * + (+1.01633789e+01 + 1.37163965e-02 * T - 4.69715783e-06 * T2 + + 7.29693836e-10 * T3 - 4.23486203e-14 * T4) * + 0.0184870221104784; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 25: c4h7 - result += - y[25] * - (-3.50508352e-01 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + - 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + 1.49933591e+04 * invT) * - 0.0181488203266788; + result += y[25] * + (-1.35050835e+00 + 4.26511243e-02 * T - 2.90979373e-05 * T2 + + 1.05403914e-08 * T3 - 1.60059854e-12 * T4) * + 0.0181488203266788; // species 26: c4h8-1 - result += - y[26] * - (-8.31372089e-01 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + - 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * - 0.0178227703714265; + result += y[26] * + (-1.83137209e+00 + 4.52580978e-02 * T - 2.93658559e-05 * T2 + + 1.00220436e-08 * T3 - 1.43191680e-12 * T4) * + 0.0178227703714265; // species 29: c5h9 - result += - y[29] * - (-1.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + - 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + 1.25589824e+04 * invT) * - 0.0144661275623128; + result += y[29] * + (-2.38013950e+00 + 5.57608487e-02 * T - 3.70143928e-05 * T2 + + 1.26883901e-08 * T3 - 1.78538835e-12 * T4) * + 0.0144661275623128; // species 30: c5h10-1 - result += - y[30] * - (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + - 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * - 0.0142582162971412; + result += y[30] * + (-2.06223481e+00 + 5.74218294e-02 * T - 3.74486890e-05 * T2 + + 1.27364989e-08 * T3 - 1.79609789e-12 * T4) * + 0.0142582162971412; } else { // species 25: c4h7 - result += - y[25] * - (+1.12103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + - 2.11485263e-10 * T3 - 9.79545478e-15 * T4 + 1.09041937e+04 * invT) * - 0.0181488203266788; + result += y[25] * + (+1.02103578e+01 + 1.60483196e-02 * T - 5.46502292e-06 * T2 + + 8.45941053e-10 * T3 - 4.89772739e-14 * T4) * + 0.0181488203266788; // species 26: c4h8-1 - result += - y[26] * - (+1.13508668e+01 + 9.03089385e-03 * T - 2.05364343e-06 * T2 + - 2.38663240e-10 * T3 - 1.10617928e-14 * T4 - 5.97871038e+03 * invT) * - 0.0178227703714265; + result += y[26] * + (+1.03508668e+01 + 1.80617877e-02 * T - 6.16093029e-06 * T2 + + 9.54652959e-10 * T3 - 5.53089641e-14 * T4) * + 0.0178227703714265; // species 29: c5h9 - result += - y[29] * - (+1.41860454e+01 + 1.03564449e-02 * T - 2.35653539e-06 * T2 + - 2.74017833e-10 * T3 - 1.27064442e-14 * T4 + 7.00496135e+03 * invT) * - 0.0144661275623128; + result += y[29] * + (+1.31860454e+01 + 2.07128899e-02 * T - 7.06960617e-06 * T2 + + 1.09607133e-09 * T3 - 6.35322208e-14 * T4) * + 0.0144661275623128; // species 30: c5h10-1 - result += - y[30] * - (+1.45851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + - 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * - 0.0142582162971412; + result += y[30] * + (+1.35851539e+01 + 2.24072471e-02 * T - 7.63348025e-06 * T2 + + 1.18188966e-09 * T3 - 6.84385139e-14 * T4) * + 0.0142582162971412; } // species with midpoint at T=1391 kelvin if (T < 1391) { // species 27: ch3coch2 - result += - y[27] * - (+1.80339187e+00 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + - 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - 5.37233261e+03 * invT) * - 0.0175217269414073; + result += y[27] * + (+8.03391870e-01 + 3.01407085e-02 * T - 1.93505552e-05 * T2 + + 6.38199034e-09 * T3 - 8.66103180e-13 * T4) * + 0.0175217269414073; // species 45: nc7h16 - result += - y[45] * - (-1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + - 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * - 0.0099795419390250; + result += y[45] * + (-2.26836187e+00 + 8.54355820e-02 * T - 5.25346786e-05 * T2 + + 1.62945721e-08 * T3 - 2.02394925e-12 * T4) * + 0.0099795419390250; } else { // species 27: ch3coch2 - result += - y[27] * - (+1.02303975e+01 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + - 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - 8.44380462e+03 * invT) * - 0.0175217269414073; + result += y[27] * + (+9.23039750e+00 + 1.16494161e-02 * T - 4.01005537e-06 * T2 + + 6.25205246e-10 * T3 - 3.63784362e-14 * T4) * + 0.0175217269414073; // species 45: nc7h16 - result += - y[45] * - (+2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + - 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - 3.42760081e+04 * invT) * - 0.0099795419390250; + result += y[45] * + (+2.12148969e+01 + 3.47675750e-02 * T - 1.18407129e-05 * T2 + + 1.83298478e-09 * T3 - 1.06130266e-13 * T4) * + 0.0099795419390250; } // species with midpoint at T=1378 kelvin if (T < 1378) { // species 28: c2h5cho - result += - y[28] * - (+2.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + - 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - 2.42260137e+04 * invT) * - 0.0172176308539945; + result += y[28] * + (+1.16308444e+00 + 2.95501264e-02 * T - 1.52446252e-05 * T2 + + 3.49503947e-09 * T3 - 2.38896627e-13 * T4) * + 0.0172176308539945; // species 40: nc3h7cho - result += - y[40] * - (+1.87415959e+00 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + - 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - 2.71032194e+04 * invT) * - 0.0138682790852483; + result += y[40] * + (+8.74159590e-01 + 4.19240315e-02 * T - 2.35148779e-05 * T2 + + 6.26913673e-09 * T3 - 6.09443908e-13 * T4) * + 0.0138682790852483; } else { // species 28: c2h5cho - result += - y[28] * - (+1.02427695e+01 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + - 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - 2.74143135e+04 * invT) * - 0.0172176308539945; + result += y[28] * + (+9.24276950e+00 + 1.39641989e-02 * T - 4.76248001e-06 * T2 + + 7.38105706e-10 * T3 - 4.27759503e-14 * T4) * + 0.0172176308539945; // species 40: nc3h7cho - result += - y[40] * - (+1.35988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + - 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - 3.15845348e+04 * invT) * - 0.0138682790852483; + result += y[40] * + (+1.25988068e+01 + 1.81652474e-02 * T - 6.17844458e-06 * T2 + + 9.55980208e-10 * T3 - 5.53442958e-14 * T4) * + 0.0138682790852483; } // species with midpoint at T=1385 kelvin if (T < 1385) { // species 31: ch3o2 - result += - y[31] * - (+4.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + - 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - 6.84394259e+02 * invT) * - 0.0212616673399528; + result += y[31] * + (+3.26146906e+00 + 1.00873599e-02 * T - 3.21506184e-06 * T2 + + 2.09409267e-10 * T3 + 4.18339103e-14 * T4) * + 0.0212616673399528; // species 36: pc4h9o2 - result += - y[36] * - (+1.94363650e+00 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + - 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - 1.08358103e+04 * invT) * - 0.0112215813452432; + result += y[36] * + (+9.43636500e-01 + 5.15513163e-02 * T - 3.28284400e-05 * T2 + + 1.13064860e-08 * T3 - 1.70118606e-12 * T4) * + 0.0112215813452432; } else { // species 31: ch3o2 - result += - y[31] * - (+5.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + - 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - 1.53574838e+03 * invT) * - 0.0212616673399528; + result += y[31] * + (+4.95787891e+00 + 7.90728626e-03 * T - 2.68246234e-06 * T2 + + 4.13891337e-10 * T3 - 2.39007330e-14 * T4) * + 0.0212616673399528; // species 36: pc4h9o2 - result += - y[36] * - (+1.57845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + - 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - 1.60146054e+04 * invT) * - 0.0112215813452432; + result += y[36] * + (+1.47845448e+01 + 2.15210910e-02 * T - 7.44909017e-06 * T2 + + 1.16558071e-09 * T3 - 6.79885609e-14 * T4) * + 0.0112215813452432; } // species with midpoint at T=1402 kelvin if (T < 1402) { // species 33: c2h3co - result += - y[33] * - (+1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + - 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + 4.25770215e+03 * invT) * - 0.0181633246149375; + result += y[33] * + (+3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * + 0.0181633246149375; } else { // species 33: c2h3co - result += - y[33] * - (+9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + - 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT) * - 0.0181633246149375; + result += y[33] * + (+8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * + 0.0181633246149375; } // species with midpoint at T=1393 kelvin if (T < 1393) { // species 34: c2h3cho - result += - y[34] * - (+2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + - 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * - 0.0178367579908676; + result += y[34] * + (-7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * + 0.0178367579908676; } else { // species 34: c2h3cho - result += - y[34] * - (+1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + - 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - 1.49630281e+04 * invT) * - 0.0178367579908676; + result += y[34] * + (+9.41849590e+00 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + + 5.16279203e-10 * T3 - 3.01587291e-14 * T4) * + 0.0178367579908676; } // species with midpoint at T=1387 kelvin if (T < 1387) { // species 35: c4h8ooh1-3o2 - result += - y[35] * - (+2.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + - 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - 2.37391490e+04 * invT) * - 0.0082568201334302; + result += y[35] * + (+1.22400728e+00 + 7.04994620e-02 * T - 5.66978827e-05 * T2 + + 2.42627751e-08 * T3 - 4.29715459e-12 * T4) * + 0.0082568201334302; } else { // species 35: c4h8ooh1-3o2 - result += - y[35] * - (+2.23244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + - 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - 3.05468277e+04 * invT) * - 0.0082568201334302; + result += y[35] * + (+2.13244015e+01 + 2.05474775e-02 * T - 7.19076348e-06 * T2 + + 1.13361536e-09 * T3 - 6.64744383e-14 * T4) * + 0.0082568201334302; } // species with midpoint at T=1397 kelvin if (T < 1397) { // species 37: c3h5-a - result += - y[37] * - (-5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.93834226e+04 * invT) * - 0.0243468945535997; + result += y[37] * + (-1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * + 0.0243468945535997; } else { // species 37: c3h5-a - result += - y[37] * - (+8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.63576092e+04 * invT) * - 0.0243468945535997; - } - - // species with midpoint at T=1386 kelvin + result += y[37] * + (+7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * + 0.0243468945535997; + } + + // species with midpoint at T=1386 kelvin if (T < 1386) { // species 39: nc4ket13 - result += - y[39] * - (+2.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + - 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - 4.01065878e+04 * invT) * - 0.0096056865664473; + result += y[39] * + (+1.74883461e+00 + 5.86936745e-02 * T - 4.49605895e-05 * T2 + + 1.83200130e-08 * T3 - 3.11765369e-12 * T4) * + 0.0096056865664473; } else { // species 39: nc4ket13 - result += - y[39] * - (+1.96430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + - 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - 4.59588851e+04 * invT) * - 0.0096056865664473; + result += y[39] * + (+1.86430808e+01 + 1.80940566e-02 * T - 6.33063232e-06 * T2 + + 9.97860399e-10 * T3 - 5.85076458e-14 * T4) * + 0.0096056865664473; } // species with midpoint at T=1383 kelvin if (T < 1383) { // species 41: c2h5coch2 - result += - y[41] * - (+1.54013856e+00 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + - 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - 9.50796505e+03 * invT) * - 0.0140648954275025; + result += y[41] * + (+5.40138560e-01 + 4.39486258e-02 * T - 2.97002421e-05 * T2 + + 1.05495313e-08 * T3 - 1.58598769e-12 * T4) * + 0.0140648954275025; } else { // species 41: c2h5coch2 - result += - y[41] * - (+1.42098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + - 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - 1.41284951e+04 * invT) * - 0.0140648954275025; + result += y[41] * + (+1.32098738e+01 + 1.57866459e-02 * T - 5.50529183e-06 * T2 + + 8.65870540e-10 * T3 - 5.06913329e-14 * T4) * + 0.0140648954275025; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 42: nc3h7coch2 - result += - y[42] * - (+9.58299271e-01 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + - 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - 1.23062238e+04 * invT) * - 0.0117472922491366; + result += y[42] * + (-4.17007290e-02 + 5.68162532e-02 * T - 3.99112781e-05 * T2 + + 1.52671514e-08 * T3 - 2.49221047e-12 * T4) * + 0.0117472922491366; // species 50: c7h14ooh4-3 - result += - y[50] * - (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + - 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * - 0.0076222417012843; + result += y[50] * + (-1.50213995e-01 + 9.25107196e-02 * T - 6.25359834e-05 * T2 + + 2.17880390e-08 * T3 - 3.12720398e-12 * T4) * + 0.0076222417012843; } else { // species 42: nc3h7coch2 - result += - y[42] * - (+1.61502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + - 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - 1.76968561e+04 * invT) * - 0.0117472922491366; + result += y[42] * + (+1.51502419e+01 + 2.14093466e-02 * T - 7.36059614e-06 * T2 + + 1.14656816e-09 * T3 - 6.66712722e-14 * T4) * + 0.0117472922491366; // species 50: c7h14ooh4-3 - result += - y[50] * - (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + - 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * - 0.0076222417012843; + result += y[50] * + (+2.64034778e+01 + 3.27527893e-02 * T - 1.12991770e-05 * T2 + + 1.76444649e-09 * T3 - 1.02786945e-13 * T4) * + 0.0076222417012843; } // species with midpoint at T=1381 kelvin if (T < 1381) { // species 43: nc4h9cho - result += - y[43] * - (+1.59663472e+00 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + - 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - 2.99841025e+04 * invT) * - 0.0116098172614763; + result += y[43] * + (+5.96634720e-01 + 5.43541416e-02 * T - 3.21020651e-05 * T2 + + 9.35773559e-09 * T3 - 1.06688932e-12 * T4) * + 0.0116098172614763; } else { // species 43: nc4h9cho - result += - y[43] * - (+1.67965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + - 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - 3.56826080e+04 * invT) * - 0.0116098172614763; + result += y[43] * + (+1.57965163e+01 + 2.25684519e-02 * T - 7.67631588e-06 * T2 + + 1.18769369e-09 * T3 - 6.87545554e-14 * T4) * + 0.0116098172614763; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 44: nc4h9co - result += - y[44] * - (+2.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + - 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - 1.14675541e+04 * invT) * - 0.0117472922491366; + result += y[44] * + (+1.43530238e+00 + 4.93682376e-02 * T - 2.89883082e-05 * T2 + + 8.42863812e-09 * T3 - 9.68287172e-13 * T4) * + 0.0117472922491366; } else { // species 44: nc4h9co - result += - y[44] * - (+1.61782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + - 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - 1.66537752e+04 * invT) * - 0.0117472922491366; + result += y[44] * + (+1.51782939e+01 + 2.07991920e-02 * T - 7.11787892e-06 * T2 + + 1.10559975e-09 * T3 - 6.41697187e-14 * T4) * + 0.0117472922491366; } // species with midpoint at T=1395 kelvin if (T < 1395) { // species 52: c7h14o1-3 - result += - y[52] * - (-5.50036450e+00 + 5.00775440e-02 * T - 2.43311952e-05 * T2 + - 6.98360675e-09 * T3 - 8.84491392e-13 * T4 - 2.44292287e+04 * invT) * - 0.0087574876519424; + result += y[52] * + (-6.50036450e+00 + 1.00155088e-01 * T - 7.29935857e-05 * T2 + + 2.79344270e-08 * T3 - 4.42245696e-12 * T4) * + 0.0087574876519424; } else { // species 52: c7h14o1-3 - result += - y[52] * - (+2.26918916e+01 + 1.66255236e-02 * T - 3.81525883e-06 * T2 + - 4.46138838e-10 * T3 - 2.07682224e-14 * T4 - 3.41591419e+04 * invT) * - 0.0087574876519424; + result += y[52] * + (+2.16918916e+01 + 3.32510472e-02 * T - 1.14457765e-05 * T2 + + 1.78455535e-09 * T3 - 1.03841112e-13 * T4) * + 0.0087574876519424; } // species with midpoint at T=1399 kelvin if (T < 1399) { // species 53: c7h14o2-4 - result += - y[53] * - (-5.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + - 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - 2.67118295e+04 * invT) * - 0.0087574876519424; + result += y[53] * + (-6.39477206e+00 + 1.01846577e-01 * T - 7.60046236e-05 * T2 + + 2.96538020e-08 * T3 - 4.74854370e-12 * T4) * + 0.0087574876519424; } else { // species 53: c7h14o2-4 - result += - y[53] * - (+2.32692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + - 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - 3.64349664e+04 * invT) * - 0.0087574876519424; + result += y[53] * + (+2.22692731e+01 + 3.25585391e-02 * T - 1.11624906e-05 * T2 + + 1.73573658e-09 * T3 - 1.00813215e-13 * T4) * + 0.0087574876519424; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[55]; // temporary energy array + amrex::Real hml[55]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 55; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -7384,254 +7031,254 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: h result += y[0] * - (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * 0.9920634920634921; // species 1: h2 result += y[1] * - (+2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + (+3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * 0.4960317460317460; // species 2: o result += y[2] * - (+1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + (+2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * 0.0625039064941559; // species 3: o2 result += y[3] * - (+2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + (+3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * 0.0312519532470779; // species 5: h2o result += y[5] * - (+2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + (+3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * 0.0555092978073827; // species 6: co result += y[6] * - (+2.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + + (+3.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * 0.0357015351660121; // species 7: co2 result += y[7] * - (+1.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + + (+2.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * 0.0227226249176305; // species 8: ch3 result += y[8] * - (+1.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + + (+2.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + 1.64237800e+04 * invT) * 0.0665114732291320; // species 9: ch4 result += y[9] * - (-2.21258500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + + (+7.78741500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * 0.0623324814560868; // species 11: h2o2 result += y[11] * - (+2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + (+3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * 0.0293996589639560; // species 12: ch2o result += y[12] * - (+6.52731000e-01 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + + (+1.65273100e+00 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - 1.48654000e+04 * invT) * 0.0333044694598015; // species 14: c2h4 result += y[14] * - (-1.86148800e+00 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + + (-8.61488000e-01 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + 5.57304600e+03 * invT) * 0.0356455407428531; // species 15: c2h5 result += y[15] * - (+1.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + + (+2.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + 1.28704000e+04 * invT) * 0.0344091941366733; // species 16: c2h2 result += y[16] * - (+1.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + + (+2.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + 2.61244400e+04 * invT) * 0.0384054074813734; // species 17: c2h3 result += y[17] * - (+1.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - + (+2.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + 3.33522500e+04 * invT) * 0.0369740442209569; // species 18: ch2co result += y[18] * - (+1.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + (+2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * 0.0237885672145967; // species 19: hcco result += y[19] * - (+4.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + (+5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * 0.0243730044602598; // species 20: ch3cho result += y[20] * - (+1.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - + (+2.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - 2.82035000e-09 * T3 + 8.52713200e-13 * T4 - 2.12458900e+04 * invT) * 0.0226999296302181; // species 24: nc3h7 result += y[24] * - (+9.22537000e-01 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - + (+1.92253700e+00 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - 4.45816500e-09 * T3 + 1.71659920e-12 * T4 + 9.71328100e+03 * invT) * 0.0232077792476038; // species 38: c3h3 result += y[38] * - (+3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + (+4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * 0.0256036049875823; // species 54: n2 result += y[54] * - (+2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * 0.0356964374955379; } else { // species 0: h result += y[0] * - (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * 0.9920634920634921; // species 1: h2 result += y[1] * - (+1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + (+2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * 0.4960317460317460; // species 2: o result += y[2] * - (+1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + (+2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * 0.0625039064941559; // species 3: o2 result += y[3] * - (+2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + (+3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * 0.0312519532470779; // species 5: h2o result += y[5] * - (+1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + (+2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * 0.0555092978073827; // species 6: co result += y[6] * - (+2.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + + (+3.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * 0.0357015351660121; // species 7: co2 result += y[7] * - (+3.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + + (+4.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * 0.0227226249176305; // species 8: ch3 result += y[8] * - (+1.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + + (+2.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + 1.64378100e+04 * invT) * 0.0665114732291320; // species 9: ch4 result += y[9] * - (+6.83479000e-01 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + + (+1.68347900e+00 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * 0.0623324814560868; // species 11: h2o2 result += y[11] * - (+3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + (+4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * 0.0293996589639560; // species 12: ch2o result += y[12] * - (+1.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + + (+2.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - 1.53203700e+04 * invT) * 0.0333044694598015; // species 14: c2h4 result += y[14] * - (+2.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + + (+3.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + 4.42828900e+03 * invT) * 0.0356455407428531; // species 15: c2h5 result += y[15] * - (+6.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - + (+7.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + 1.06745500e+04 * invT) * 0.0344091941366733; // species 16: c2h2 result += y[16] * - (+3.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + + (+4.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + 2.56676600e+04 * invT) * 0.0384054074813734; // species 17: c2h3 result += y[17] * - (+4.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - + (+5.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + 3.18543500e+04 * invT) * 0.0369740442209569; // species 18: ch2co result += y[18] * - (+5.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + (+6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * 0.0237885672145967; // species 19: hcco result += y[19] * - (+5.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + (+6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * 0.0243730044602598; // species 20: ch3cho result += y[20] * - (+4.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + + (+5.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + 1.35322800e-10 * T3 - 5.79368800e-15 * T4 - 2.26456900e+04 * invT) * 0.0226999296302181; // species 24: nc3h7 result += y[24] * - (+6.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + + (+7.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + 1.86097300e-10 * T3 - 7.64995600e-15 * T4 + 7.57940200e+03 * invT) * 0.0232077792476038; // species 38: c3h3 result += y[38] * - (+7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + (+8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * 0.0256036049875823; // species 54: n2 result += y[54] * - (+1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + (+2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; } @@ -7641,14 +7288,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 4: oh result += y[4] * - (+2.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + + (+3.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + 6.06112872e-11 * T3 - 1.48730206e-14 * T4 + 3.74321252e+03 * invT) * 0.0587993179279120; } else { // species 4: oh result += y[4] * - (+1.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + + (+2.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + 1.06407700e-11 * T3 - 3.64096032e-16 * T4 + 4.12085374e+03 * invT) * 0.0587993179279120; } @@ -7658,62 +7305,62 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 10: ho2 result += y[10] * - (+2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + (+3.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + 8.09181013e+02 * invT) * 0.0302975216627280; // species 32: ch3o2h result += y[32] * - (+2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + (+3.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - 1.77197926e+04 * invT) * 0.0208155533814866; // species 47: c7h15o2-2 result += y[47] * - (-6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + (+3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * 0.0076222417012843; // species 48: c7h15o2-3 result += y[48] * - (-6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + (+3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * 0.0076222417012843; // species 49: c7h15o2-4 result += y[49] * - (-6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + (+3.55252917e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * 0.0076222417012843; } else { // species 10: ho2 result += y[10] * - (+3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + (+4.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + 3.98127689e+02 * invT) * 0.0302975216627280; // species 32: ch3o2h result += y[32] * - (+7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + (+8.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - 1.96678771e+04 * invT) * 0.0208155533814866; // species 47: c7h15o2-2 result += y[47] * - (+2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + (+2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * 0.0076222417012843; // species 48: c7h15o2-3 result += y[48] * - (+2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + (+2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * 0.0076222417012843; // species 49: c7h15o2-4 result += y[49] * - (+2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + (+2.60535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * 0.0076222417012843; } @@ -7723,14 +7370,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 13: c2h6 result += y[13] * - (-1.02528543e+00 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + + (-2.52854344e-02 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - 1.12345534e+04 * invT) * 0.0332557366145660; } else { // species 13: c2h6 result += y[13] * - (+5.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + + (+6.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - 1.37500014e+04 * invT) * 0.0332557366145660; } @@ -7740,14 +7387,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 21: c3h4-a result += y[21] * - (+1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + (+2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * 0.0249594409085237; } else { // species 21: c3h4-a result += y[21] * - (+8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + (+9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * 0.0249594409085237; } @@ -7757,38 +7404,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 22: c3h6 result += y[22] * - (-6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + (+3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.06688164e+03 * invT) * 0.0237636938285687; // species 46: c7h15o2-1 result += y[46] * - (+2.08885520e-01 + 4.42030853e-02 * T - 1.93287087e-05 * T2 + + (+1.20888552e+00 + 4.42030853e-02 * T - 1.93287087e-05 * T2 + 5.08936723e-09 * T3 - 6.12920672e-13 * T4 - 1.92918765e+04 * invT) * 0.0076222417012843; // species 51: c7h14ooh1-3o2 result += y[51] * - (+8.97180040e-01 + 5.31148980e-02 * T - 2.67590073e-05 * T2 + + (+1.89718004e+00 + 5.31148980e-02 * T - 2.67590073e-05 * T2 + 8.09122732e-09 * T3 - 1.09170094e-12 * T4 - 3.22790229e+04 * invT) * 0.0061277138112542; } else { // species 22: c3h6 result += y[22] * - (+7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + (+8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.87821271e+03 * invT) * 0.0237636938285687; // species 46: c7h15o2-1 result += y[46] * - (+2.42656556e+01 + 1.75401794e-02 * T - 4.03929337e-06 * T2 + + (+2.52656556e+01 + 1.75401794e-02 * T - 4.03929337e-06 * T2 + 4.73402015e-10 * T3 - 2.20708250e-14 * T4 - 2.81113392e+04 * invT) * 0.0076222417012843; // species 51: c7h14ooh1-3o2 result += y[51] * - (+3.10144349e+01 + 1.70027998e-02 * T - 3.94719520e-06 * T2 + + (+3.20144349e+01 + 1.70027998e-02 * T - 3.94719520e-06 * T2 + 4.65150867e-10 * T3 - 2.17702024e-14 * T4 - 4.27171859e+04 * invT) * 0.0061277138112542; } @@ -7798,14 +7445,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 23: c4h6 result += y[23] * - (-2.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + + (-1.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + 1.17551314e+04 * invT) * 0.0184870221104784; } else { // species 23: c4h6 result += y[23] * - (+1.01633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + + (+1.11633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + 7.79039770e+03 * invT) * 0.0184870221104784; } @@ -7815,50 +7462,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 25: c4h7 result += y[25] * - (-1.35050835e+00 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + + (-3.50508352e-01 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + 1.49933591e+04 * invT) * 0.0181488203266788; // species 26: c4h8-1 result += y[26] * - (-1.83137209e+00 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + + (-8.31372089e-01 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * 0.0178227703714265; // species 29: c5h9 result += y[29] * - (-2.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + + (-1.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + 1.25589824e+04 * invT) * 0.0144661275623128; // species 30: c5h10-1 result += y[30] * - (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + (-1.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * 0.0142582162971412; } else { // species 25: c4h7 result += y[25] * - (+1.02103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + + (+1.12103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + 2.11485263e-10 * T3 - 9.79545478e-15 * T4 + 1.09041937e+04 * invT) * 0.0181488203266788; // species 26: c4h8-1 result += y[26] * - (+1.03508668e+01 + 9.03089385e-03 * T - 2.05364343e-06 * T2 + + (+1.13508668e+01 + 9.03089385e-03 * T - 2.05364343e-06 * T2 + 2.38663240e-10 * T3 - 1.10617928e-14 * T4 - 5.97871038e+03 * invT) * 0.0178227703714265; // species 29: c5h9 result += y[29] * - (+1.31860454e+01 + 1.03564449e-02 * T - 2.35653539e-06 * T2 + + (+1.41860454e+01 + 1.03564449e-02 * T - 2.35653539e-06 * T2 + 2.74017833e-10 * T3 - 1.27064442e-14 * T4 + 7.00496135e+03 * invT) * 0.0144661275623128; // species 30: c5h10-1 result += y[30] * - (+1.35851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + + (+1.45851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * 0.0142582162971412; } @@ -7868,26 +7515,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 27: ch3coch2 result += y[27] * - (+8.03391870e-01 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + + (+1.80339187e+00 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - 5.37233261e+03 * invT) * 0.0175217269414073; // species 45: nc7h16 result += y[45] * - (-2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + (-1.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * 0.0099795419390250; } else { // species 27: ch3coch2 result += y[27] * - (+9.23039750e+00 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + + (+1.02303975e+01 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - 8.44380462e+03 * invT) * 0.0175217269414073; // species 45: nc7h16 result += y[45] * - (+2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + (+2.22148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - 3.42760081e+04 * invT) * 0.0099795419390250; } @@ -7897,26 +7544,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 28: c2h5cho result += y[28] * - (+1.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + + (+2.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - 2.42260137e+04 * invT) * 0.0172176308539945; // species 40: nc3h7cho result += y[40] * - (+8.74159590e-01 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + + (+1.87415959e+00 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - 2.71032194e+04 * invT) * 0.0138682790852483; } else { // species 28: c2h5cho result += y[28] * - (+9.24276950e+00 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + + (+1.02427695e+01 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - 2.74143135e+04 * invT) * 0.0172176308539945; // species 40: nc3h7cho result += y[40] * - (+1.25988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + + (+1.35988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - 3.15845348e+04 * invT) * 0.0138682790852483; } @@ -7926,26 +7573,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 31: ch3o2 result += y[31] * - (+3.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + + (+4.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - 6.84394259e+02 * invT) * 0.0212616673399528; // species 36: pc4h9o2 result += y[36] * - (+9.43636500e-01 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + + (+1.94363650e+00 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - 1.08358103e+04 * invT) * 0.0112215813452432; } else { // species 31: ch3o2 result += y[31] * - (+4.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + + (+5.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - 1.53574838e+03 * invT) * 0.0212616673399528; // species 36: pc4h9o2 result += y[36] * - (+1.47845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + + (+1.57845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - 1.60146054e+04 * invT) * 0.0112215813452432; } @@ -7955,14 +7602,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 33: c2h3co result += y[33] * - (+3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + (+1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + 4.25770215e+03 * invT) * 0.0181633246149375; } else { // species 33: c2h3co result += y[33] * - (+8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + (+9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT) * 0.0181633246149375; } @@ -7972,14 +7619,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 34: c2h3cho result += y[34] * - (-7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + (+2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * 0.0178367579908676; } else { // species 34: c2h3cho result += y[34] * - (+9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + (+1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - 1.49630281e+04 * invT) * 0.0178367579908676; } @@ -7989,14 +7636,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 35: c4h8ooh1-3o2 result += y[35] * - (+1.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + + (+2.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - 2.37391490e+04 * invT) * 0.0082568201334302; } else { // species 35: c4h8ooh1-3o2 result += y[35] * - (+2.13244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + + (+2.23244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - 3.05468277e+04 * invT) * 0.0082568201334302; } @@ -8006,14 +7653,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 37: c3h5-a result += y[37] * - (-1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + (-5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.93834226e+04 * invT) * 0.0243468945535997; } else { // species 37: c3h5-a result += y[37] * - (+7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + (+8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.63576092e+04 * invT) * 0.0243468945535997; } @@ -8023,14 +7670,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 39: nc4ket13 result += y[39] * - (+1.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + + (+2.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - 4.01065878e+04 * invT) * 0.0096056865664473; } else { // species 39: nc4ket13 result += y[39] * - (+1.86430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + + (+1.96430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - 4.59588851e+04 * invT) * 0.0096056865664473; } @@ -8040,14 +7687,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 41: c2h5coch2 result += y[41] * - (+5.40138560e-01 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + + (+1.54013856e+00 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - 9.50796505e+03 * invT) * 0.0140648954275025; } else { // species 41: c2h5coch2 result += y[41] * - (+1.32098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + + (+1.42098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - 1.41284951e+04 * invT) * 0.0140648954275025; } @@ -8057,26 +7704,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 42: nc3h7coch2 result += y[42] * - (-4.17007290e-02 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + + (+9.58299271e-01 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - 1.23062238e+04 * invT) * 0.0117472922491366; // species 50: c7h14ooh4-3 result += y[50] * - (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + (+8.49786005e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * 0.0076222417012843; } else { // species 42: nc3h7coch2 result += y[42] * - (+1.51502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + + (+1.61502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - 1.76968561e+04 * invT) * 0.0117472922491366; // species 50: c7h14ooh4-3 result += y[50] * - (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + (+2.74034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * 0.0076222417012843; } @@ -8086,14 +7733,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 43: nc4h9cho result += y[43] * - (+5.96634720e-01 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + + (+1.59663472e+00 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - 2.99841025e+04 * invT) * 0.0116098172614763; } else { // species 43: nc4h9cho result += y[43] * - (+1.57965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + + (+1.67965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - 3.56826080e+04 * invT) * 0.0116098172614763; } @@ -8103,14 +7750,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 44: nc4h9co result += y[44] * - (+1.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + + (+2.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - 1.14675541e+04 * invT) * 0.0117472922491366; } else { // species 44: nc4h9co result += y[44] * - (+1.51782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + + (+1.61782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - 1.66537752e+04 * invT) * 0.0117472922491366; } @@ -8120,14 +7767,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 52: c7h14o1-3 result += y[52] * - (-6.50036450e+00 + 5.00775440e-02 * T - 2.43311952e-05 * T2 + + (-5.50036450e+00 + 5.00775440e-02 * T - 2.43311952e-05 * T2 + 6.98360675e-09 * T3 - 8.84491392e-13 * T4 - 2.44292287e+04 * invT) * 0.0087574876519424; } else { // species 52: c7h14o1-3 result += y[52] * - (+2.16918916e+01 + 1.66255236e-02 * T - 3.81525883e-06 * T2 + + (+2.26918916e+01 + 1.66255236e-02 * T - 3.81525883e-06 * T2 + 4.46138838e-10 * T3 - 2.07682224e-14 * T4 - 3.41591419e+04 * invT) * 0.0087574876519424; } @@ -8137,139 +7784,941 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 53: c7h14o2-4 result += y[53] * - (-6.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + + (-5.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - 2.67118295e+04 * invT) * 0.0087574876519424; } else { // species 53: c7h14o2-4 result += y[53] * - (+2.22692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + + (+2.32692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - 3.64349664e+04 * invT) * 0.0087574876519424; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[55]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[55]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 55; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - sbml = result * 8.31446261815324e+07; + ubml = result * RT; } -// get mixture entropy in mass units +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[55]; // temporary storage - amrex::Real x[55]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 55; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (1.008000 * YOW); - x[1] = y[1] / (2.016000 * YOW); - x[2] = y[2] / (15.999000 * YOW); - x[3] = y[3] / (31.998000 * YOW); - x[4] = y[4] / (17.007000 * YOW); - x[5] = y[5] / (18.015000 * YOW); - x[6] = y[6] / (28.010000 * YOW); - x[7] = y[7] / (44.009000 * YOW); - x[8] = y[8] / (15.035000 * YOW); - x[9] = y[9] / (16.043000 * YOW); - x[10] = y[10] / (33.006000 * YOW); - x[11] = y[11] / (34.014000 * YOW); - x[12] = y[12] / (30.026000 * YOW); - x[13] = y[13] / (30.070000 * YOW); - x[14] = y[14] / (28.054000 * YOW); - x[15] = y[15] / (29.062000 * YOW); - x[16] = y[16] / (26.038000 * YOW); - x[17] = y[17] / (27.046000 * YOW); - x[18] = y[18] / (42.037000 * YOW); - x[19] = y[19] / (41.029000 * YOW); - x[20] = y[20] / (44.053000 * YOW); - x[21] = y[21] / (40.065000 * YOW); - x[22] = y[22] / (42.081000 * YOW); - x[23] = y[23] / (54.092000 * YOW); - x[24] = y[24] / (43.089000 * YOW); - x[25] = y[25] / (55.100000 * YOW); - x[26] = y[26] / (56.108000 * YOW); - x[27] = y[27] / (57.072000 * YOW); - x[28] = y[28] / (58.080000 * YOW); - x[29] = y[29] / (69.127000 * YOW); - x[30] = y[30] / (70.135000 * YOW); - x[31] = y[31] / (47.033000 * YOW); - x[32] = y[32] / (48.041000 * YOW); - x[33] = y[33] / (55.056000 * YOW); - x[34] = y[34] / (56.064000 * YOW); - x[35] = y[35] / (121.112000 * YOW); - x[36] = y[36] / (89.114000 * YOW); - x[37] = y[37] / (41.073000 * YOW); - x[38] = y[38] / (39.057000 * YOW); - x[39] = y[39] / (104.105000 * YOW); - x[40] = y[40] / (72.107000 * YOW); - x[41] = y[41] / (71.099000 * YOW); - x[42] = y[42] / (85.126000 * YOW); - x[43] = y[43] / (86.134000 * YOW); - x[44] = y[44] / (85.126000 * YOW); - x[45] = y[45] / (100.205000 * YOW); - x[46] = y[46] / (131.195000 * YOW); - x[47] = y[47] / (131.195000 * YOW); - x[48] = y[48] / (131.195000 * YOW); - x[49] = y[49] / (131.195000 * YOW); - x[50] = y[50] / (131.195000 * YOW); - x[51] = y[51] / (163.193000 * YOW); - x[52] = y[52] / (114.188000 * YOW); - x[53] = y[53] / (114.188000 * YOW); - x[54] = y[54] / (28.014000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 55; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); - } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; -} + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; -// get temperature given internal energy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: h + result += + y[0] * + (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * + 0.9920634920634921; + // species 1: h2 + result += + y[1] * + (+2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * + 0.4960317460317460; + // species 2: o + result += + y[2] * + (+1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * + 0.0625039064941559; + // species 3: o2 + result += + y[3] * + (+2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * + 0.0312519532470779; + // species 5: h2o + result += + y[5] * + (+2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * + 0.0555092978073827; + // species 6: co + result += + y[6] * + (+2.26245200e+00 + 7.55970500e-04 * T - 1.29391833e-06 * T2 + + 1.39548600e-09 * T3 - 4.94990200e-13 * T4 - 1.43105400e+04 * invT) * + 0.0357015351660121; + // species 7: co2 + result += + y[7] * + (+1.27572500e+00 + 4.96103600e-03 * T - 3.46970333e-06 * T2 + + 1.71667175e-09 * T3 - 4.23456000e-13 * T4 - 4.83731400e+04 * invT) * + 0.0227226249176305; + // species 8: ch3 + result += + y[8] * + (+1.43044300e+00 + 5.56205000e-03 * T - 5.60073333e-06 * T2 + + 4.05457250e-09 * T3 - 1.17299060e-12 * T4 + 1.64237800e+04 * invT) * + 0.0665114732291320; + // species 9: ch4 + result += + y[9] * + (-2.21258500e-01 + 8.73834000e-03 * T - 9.27803000e-06 * T2 + + 7.62427000e-09 * T3 - 2.44786200e-12 * T4 - 9.82522900e+03 * invT) * + 0.0623324814560868; + // species 11: h2o2 + result += + y[11] * + (+2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * + 0.0293996589639560; + // species 12: ch2o + result += + y[12] * + (+6.52731000e-01 + 6.31572000e-03 * T - 6.29389333e-06 * T2 + + 5.12507750e-09 * T3 - 1.68264740e-12 * T4 - 1.48654000e+04 * invT) * + 0.0333044694598015; + // species 14: c2h4 + result += + y[14] * + (-1.86148800e+00 + 1.39808150e-02 * T - 1.12955900e-05 * T2 + + 6.96288000e-09 * T3 - 1.94757580e-12 * T4 + 5.57304600e+03 * invT) * + 0.0356455407428531; + // species 15: c2h5 + result += + y[15] * + (+1.69070200e+00 + 4.35956650e-03 * T + 1.47327967e-06 * T2 + + 2.33467575e-10 * T3 - 7.85554600e-13 * T4 + 1.28704000e+04 * invT) * + 0.0344091941366733; + // species 16: c2h2 + result += + y[16] * + (+1.01356200e+00 + 7.59522500e-03 * T - 5.38773000e-06 * T2 + + 2.26974800e-09 * T3 - 3.82549200e-13 * T4 + 2.61244400e+04 * invT) * + 0.0384054074813734; + // species 17: c2h3 + result += + y[17] * + (+1.45927600e+00 + 3.68573800e-03 * T + 7.03291000e-07 * T2 - + 3.30410500e-10 * T3 - 2.36956800e-13 * T4 + 3.33522500e+04 * invT) * + 0.0369740442209569; + // species 18: ch2co + result += + y[18] * + (+1.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * + 0.0237885672145967; + // species 19: hcco + result += + y[19] * + (+4.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * + 0.0243730044602598; + // species 20: ch3cho + result += + y[20] * + (+1.50569500e+00 + 6.68495500e-03 * T + 1.55731767e-06 * T2 - + 2.82035000e-09 * T3 + 8.52713200e-13 * T4 - 2.12458900e+04 * invT) * + 0.0226999296302181; + // species 24: nc3h7 + result += + y[24] * + (+9.22537000e-01 + 1.23946350e-02 * T + 6.03416333e-07 * T2 - + 4.45816500e-09 * T3 + 1.71659920e-12 * T4 + 9.71328100e+03 * invT) * + 0.0232077792476038; + // species 38: c3h3 + result += + y[38] * + (+3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * + 0.0256036049875823; + // species 54: n2 + result += + y[54] * + (+2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * + 0.0356964374955379; + } else { + // species 0: h + result += + y[0] * + (+1.50104422e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54747466e+04 * invT) * + 0.9920634920634921; + // species 1: h2 + result += + y[1] * + (+1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * + 0.4960317460317460; + // species 2: o + result += + y[2] * + (+1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * + 0.0625039064941559; + // species 3: o2 + result += + y[3] * + (+2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * + 0.0312519532470779; + // species 5: h2o + result += + y[5] * + (+1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * + 0.0555092978073827; + // species 6: co + result += + y[6] * + (+2.02507800e+00 + 7.21344500e-04 * T - 1.87694267e-07 * T2 + + 2.54645250e-11 * T3 - 1.38219040e-15 * T4 - 1.42683500e+04 * invT) * + 0.0357015351660121; + // species 7: co2 + result += + y[7] * + (+3.45362300e+00 + 1.57008450e-03 * T - 4.26137000e-07 * T2 + + 5.98499250e-11 * T3 - 3.33806600e-15 * T4 - 4.89669600e+04 * invT) * + 0.0227226249176305; + // species 8: ch3 + result += + y[8] * + (+1.84405200e+00 + 3.06898700e-03 * T - 7.43448333e-07 * T2 + + 9.46290250e-11 * T3 - 4.90431800e-15 * T4 + 1.64378100e+04 * invT) * + 0.0665114732291320; + // species 9: ch4 + result += + y[9] * + (+6.83479000e-01 + 5.11862000e-03 * T - 1.29170967e-06 * T2 + + 1.69639625e-10 * T3 - 9.00684600e-15 * T4 - 1.00807900e+04 * invT) * + 0.0623324814560868; + // species 11: h2o2 + result += + y[11] * + (+3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * + 0.0293996589639560; + // species 12: ch2o + result += + y[12] * + (+1.99560600e+00 + 3.34066050e-03 * T - 8.76318333e-07 * T2 + + 1.18428825e-10 * T3 - 6.42503400e-15 * T4 - 1.53203700e+04 * invT) * + 0.0333044694598015; + // species 14: c2h4 + result += + y[14] * + (+2.52841900e+00 + 5.74259000e-03 * T - 1.47279500e-06 * T2 + + 1.96115025e-10 * T3 - 1.05336960e-14 * T4 + 4.42828900e+03 * invT) * + 0.0356455407428531; + // species 15: c2h5 + result += + y[15] * + (+6.19048000e+00 + 3.24203850e-03 * T - 2.14268833e-07 * T2 - + 5.86969750e-11 * T3 + 7.76175400e-15 * T4 + 1.06745500e+04 * invT) * + 0.0344091941366733; + // species 16: c2h2 + result += + y[16] * + (+3.43677000e+00 + 2.68801950e-03 * T - 6.37605667e-07 * T2 + + 8.21594750e-11 * T3 - 4.31342000e-15 * T4 + 2.56676600e+04 * invT) * + 0.0384054074813734; + // species 17: c2h3 + result += + y[17] * + (+4.93346800e+00 + 2.00887300e-03 * T - 1.32224667e-07 * T2 - + 3.60316750e-11 * T3 + 4.75728800e-15 * T4 + 3.18543500e+04 * invT) * + 0.0369740442209569; + // species 18: ch2co + result += + y[18] * + (+5.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * + 0.0237885672145967; + // species 19: hcco + result += + y[19] * + (+5.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * + 0.0243730044602598; + // species 20: ch3cho + result += + y[20] * + (+4.86865000e+00 + 5.39712000e-03 * T - 1.21517667e-06 * T2 + + 1.35322800e-10 * T3 - 5.79368800e-15 * T4 - 2.26456900e+04 * invT) * + 0.0226999296302181; + // species 24: nc3h7 + result += + y[24] * + (+6.97829100e+00 + 7.88056500e-03 * T - 1.72441433e-06 * T2 + + 1.86097300e-10 * T3 - 7.64995600e-15 * T4 + 7.57940200e+03 * invT) * + 0.0232077792476038; + // species 38: c3h3 + result += + y[38] * + (+7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * + 0.0256036049875823; + // species 54: n2 + result += + y[54] * + (+1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; + } + + // species with midpoint at T=1357 kelvin + if (T < 1357) { + // species 4: oh + result += + y[4] * + (+2.43586219e+00 + 1.01117902e-04 * T - 3.78488040e-08 * T2 + + 6.06112872e-11 * T3 - 1.48730206e-14 * T4 + 3.74321252e+03 * invT) * + 0.0587993179279120; + } else { + // species 4: oh + result += + y[4] * + (+1.62599754e+00 + 6.59962030e-04 * T - 1.19908223e-07 * T2 + + 1.06407700e-11 * T3 - 3.64096032e-16 * T4 + 4.12085374e+03 * invT) * + 0.0587993179279120; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 10: ho2 + result += + y[10] * + (+2.18310656e+00 + 1.83383975e-03 * T - 3.10795041e-07 * T2 - + 8.14632298e-11 * T3 + 3.02279824e-14 * T4 + 8.09181013e+02 * invT) * + 0.0302975216627280; + // species 32: ch3o2h + result += + y[32] * + (+2.23442817e+00 + 9.50648835e-03 * T - 3.77954290e-06 * T2 + + 8.50766632e-10 * T3 - 8.23660444e-14 * T4 - 1.77197926e+04 * invT) * + 0.0208155533814866; + // species 47: c7h15o2-2 + result += + y[47] * + (-6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * + 0.0076222417012843; + // species 48: c7h15o2-3 + result += + y[48] * + (-6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * + 0.0076222417012843; + // species 49: c7h15o2-4 + result += + y[49] * + (-6.44747083e-01 + 4.71190503e-02 * T - 2.22318369e-05 * T2 + + 6.36988958e-09 * T3 - 8.26422210e-13 * T4 - 2.15795254e+04 * invT) * + 0.0076222417012843; + } else { + // species 10: ho2 + result += + y[10] * + (+3.10547423e+00 + 1.19226417e-03 * T - 2.68782663e-07 * T2 + + 3.10479308e-11 * T3 - 1.43280022e-15 * T4 + 3.98127689e+02 * invT) * + 0.0302975216627280; + // species 32: ch3o2h + result += + y[32] * + (+7.43117091e+00 + 4.03408955e-03 * T - 9.23649737e-07 * T2 + + 1.07833061e-10 * T3 - 5.01384292e-15 * T4 - 1.96678771e+04 * invT) * + 0.0208155533814866; + // species 47: c7h15o2-2 + result += + y[47] * + (+2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * + 0.0076222417012843; + // species 48: c7h15o2-3 + result += + y[48] * + (+2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * + 0.0076222417012843; + // species 49: c7h15o2-4 + result += + y[49] * + (+2.50535640e+01 + 1.71915844e-02 * T - 3.95710823e-06 * T2 + + 4.63625602e-10 * T3 - 2.16104798e-14 * T4 - 3.06842095e+04 * invT) * + 0.0076222417012843; + } + + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 13: c2h6 + result += + y[13] * + (-1.02528543e+00 + 1.20382377e-02 * T - 3.72978240e-06 * T2 + + 5.20852252e-10 * T3 - 1.05973723e-14 * T4 - 1.12345534e+04 * invT) * + 0.0332557366145660; + } else { + // species 13: c2h6 + result += + y[13] * + (+5.10683385e+00 + 6.46181805e-03 * T - 1.47509065e-06 * T2 + + 1.71847932e-10 * T3 - 7.97803464e-15 * T4 - 1.37500014e+04 * invT) * + 0.0332557366145660; + } + + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 21: c3h4-a + result += + y[21] * + (+1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * + 0.0249594409085237; + } else { + // species 21: c3h4-a + result += + y[21] * + (+8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * + 0.0249594409085237; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 22: c3h6 + result += + y[22] * + (-6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.06688164e+03 * invT) * + 0.0237636938285687; + // species 46: c7h15o2-1 + result += + y[46] * + (+2.08885520e-01 + 4.42030853e-02 * T - 1.93287087e-05 * T2 + + 5.08936723e-09 * T3 - 6.12920672e-13 * T4 - 1.92918765e+04 * invT) * + 0.0076222417012843; + // species 51: c7h14ooh1-3o2 + result += + y[51] * + (+8.97180040e-01 + 5.31148980e-02 * T - 2.67590073e-05 * T2 + + 8.09122732e-09 * T3 - 1.09170094e-12 * T4 - 3.22790229e+04 * invT) * + 0.0061277138112542; + } else { + // species 22: c3h6 + result += + y[22] * + (+7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.87821271e+03 * invT) * + 0.0237636938285687; + // species 46: c7h15o2-1 + result += + y[46] * + (+2.42656556e+01 + 1.75401794e-02 * T - 4.03929337e-06 * T2 + + 4.73402015e-10 * T3 - 2.20708250e-14 * T4 - 2.81113392e+04 * invT) * + 0.0076222417012843; + // species 51: c7h14ooh1-3o2 + result += + y[51] * + (+3.10144349e+01 + 1.70027998e-02 * T - 3.94719520e-06 * T2 + + 4.65150867e-10 * T3 - 2.17702024e-14 * T4 - 4.27171859e+04 * invT) * + 0.0061277138112542; + } + + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 23: c4h6 + result += + y[23] * + (-2.43095121e+00 + 2.39353031e-02 * T - 1.38482267e-05 * T2 + + 4.78873880e-09 * T3 - 7.14317014e-13 * T4 + 1.17551314e+04 * invT) * + 0.0184870221104784; + } else { + // species 23: c4h6 + result += + y[23] * + (+1.01633789e+01 + 6.85819825e-03 * T - 1.56571928e-06 * T2 + + 1.82423459e-10 * T3 - 8.46972406e-15 * T4 + 7.79039770e+03 * invT) * + 0.0184870221104784; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 25: c4h7 + result += + y[25] * + (-1.35050835e+00 + 2.13255622e-02 * T - 9.69931243e-06 * T2 + + 2.63509785e-09 * T3 - 3.20119708e-13 * T4 + 1.49933591e+04 * invT) * + 0.0181488203266788; + // species 26: c4h8-1 + result += + y[26] * + (-1.83137209e+00 + 2.26290489e-02 * T - 9.78861863e-06 * T2 + + 2.50551090e-09 * T3 - 2.86383360e-13 * T4 - 1.57875035e+03 * invT) * + 0.0178227703714265; + // species 29: c5h9 + result += + y[29] * + (-2.38013950e+00 + 2.78804243e-02 * T - 1.23381309e-05 * T2 + + 3.17209752e-09 * T3 - 3.57077670e-13 * T4 + 1.25589824e+04 * invT) * + 0.0144661275623128; + // species 30: c5h10-1 + result += + y[30] * + (-2.06223481e+00 + 2.87109147e-02 * T - 1.24828963e-05 * T2 + + 3.18412472e-09 * T3 - 3.59219578e-13 * T4 - 4.46546666e+03 * invT) * + 0.0142582162971412; + } else { + // species 25: c4h7 + result += + y[25] * + (+1.02103578e+01 + 8.02415980e-03 * T - 1.82167431e-06 * T2 + + 2.11485263e-10 * T3 - 9.79545478e-15 * T4 + 1.09041937e+04 * invT) * + 0.0181488203266788; + // species 26: c4h8-1 + result += + y[26] * + (+1.03508668e+01 + 9.03089385e-03 * T - 2.05364343e-06 * T2 + + 2.38663240e-10 * T3 - 1.10617928e-14 * T4 - 5.97871038e+03 * invT) * + 0.0178227703714265; + // species 29: c5h9 + result += + y[29] * + (+1.31860454e+01 + 1.03564449e-02 * T - 2.35653539e-06 * T2 + + 2.74017833e-10 * T3 - 1.27064442e-14 * T4 + 7.00496135e+03 * invT) * + 0.0144661275623128; + // species 30: c5h10-1 + result += + y[30] * + (+1.35851539e+01 + 1.12036235e-02 * T - 2.54449342e-06 * T2 + + 2.95472415e-10 * T3 - 1.36877028e-14 * T4 - 1.00898205e+04 * invT) * + 0.0142582162971412; + } + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 27: ch3coch2 + result += + y[27] * + (+8.03391870e-01 + 1.50703542e-02 * T - 6.45018507e-06 * T2 + + 1.59549759e-09 * T3 - 1.73220636e-13 * T4 - 5.37233261e+03 * invT) * + 0.0175217269414073; + // species 45: nc7h16 + result += + y[45] * + (-2.26836187e+00 + 4.27177910e-02 * T - 1.75115595e-05 * T2 + + 4.07364302e-09 * T3 - 4.04789850e-13 * T4 - 2.56586565e+04 * invT) * + 0.0099795419390250; + } else { + // species 27: ch3coch2 + result += + y[27] * + (+9.23039750e+00 + 5.82470805e-03 * T - 1.33668512e-06 * T2 + + 1.56301312e-10 * T3 - 7.27568724e-15 * T4 - 8.44380462e+03 * invT) * + 0.0175217269414073; + // species 45: nc7h16 + result += + y[45] * + (+2.12148969e+01 + 1.73837875e-02 * T - 3.94690430e-06 * T2 + + 4.58246195e-10 * T3 - 2.12260532e-14 * T4 - 3.42760081e+04 * invT) * + 0.0099795419390250; + } + + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 28: c2h5cho + result += + y[28] * + (+1.16308444e+00 + 1.47750632e-02 * T - 5.08154173e-06 * T2 + + 8.73759867e-10 * T3 - 4.77793254e-14 * T4 - 2.42260137e+04 * invT) * + 0.0172176308539945; + // species 40: nc3h7cho + result += + y[40] * + (+8.74159590e-01 + 2.09620158e-02 * T - 7.83829263e-06 * T2 + + 1.56728418e-09 * T3 - 1.21888782e-13 * T4 - 2.71032194e+04 * invT) * + 0.0138682790852483; + } else { + // species 28: c2h5cho + result += + y[28] * + (+9.24276950e+00 + 6.98209945e-03 * T - 1.58749334e-06 * T2 + + 1.84526426e-10 * T3 - 8.55519006e-15 * T4 - 2.74143135e+04 * invT) * + 0.0172176308539945; + // species 40: nc3h7cho + result += + y[40] * + (+1.25988068e+01 + 9.08262370e-03 * T - 2.05948153e-06 * T2 + + 2.38995052e-10 * T3 - 1.10688592e-14 * T4 - 3.15845348e+04 * invT) * + 0.0138682790852483; + } + + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 31: ch3o2 + result += + y[31] * + (+3.26146906e+00 + 5.04367995e-03 * T - 1.07168728e-06 * T2 + + 5.23523168e-11 * T3 + 8.36678206e-15 * T4 - 6.84394259e+02 * invT) * + 0.0212616673399528; + // species 36: pc4h9o2 + result += + y[36] * + (+9.43636500e-01 + 2.57756581e-02 * T - 1.09428133e-05 * T2 + + 2.82662150e-09 * T3 - 3.40237212e-13 * T4 - 1.08358103e+04 * invT) * + 0.0112215813452432; + } else { + // species 31: ch3o2 + result += + y[31] * + (+4.95787891e+00 + 3.95364313e-03 * T - 8.94154113e-07 * T2 + + 1.03472834e-10 * T3 - 4.78014660e-15 * T4 - 1.53574838e+03 * invT) * + 0.0212616673399528; + // species 36: pc4h9o2 + result += + y[36] * + (+1.47845448e+01 + 1.07605455e-02 * T - 2.48303006e-06 * T2 + + 2.91395178e-10 * T3 - 1.35977122e-14 * T4 - 1.60146054e+04 * invT) * + 0.0112215813452432; + } + + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 33: c2h3co + result += + y[33] * + (+3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + 4.25770215e+03 * invT) * + 0.0181633246149375; + } else { + // species 33: c2h3co + result += + y[33] * + (+8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT) * + 0.0181633246149375; + } + + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 34: c2h3cho + result += + y[34] * + (-7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * + 0.0178367579908676; + } else { + // species 34: c2h3cho + result += + y[34] * + (+9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - 1.49630281e+04 * invT) * + 0.0178367579908676; + } + + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 35: c4h8ooh1-3o2 + result += + y[35] * + (+1.22400728e+00 + 3.52497310e-02 * T - 1.88992942e-05 * T2 + + 6.06569377e-09 * T3 - 8.59430918e-13 * T4 - 2.37391490e+04 * invT) * + 0.0082568201334302; + } else { + // species 35: c4h8ooh1-3o2 + result += + y[35] * + (+2.13244015e+01 + 1.02737388e-02 * T - 2.39692116e-06 * T2 + + 2.83403840e-10 * T3 - 1.32948877e-14 * T4 - 3.05468277e+04 * invT) * + 0.0082568201334302; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 37: c3h5-a + result += + y[37] * + (-1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.93834226e+04 * invT) * + 0.0243468945535997; + } else { + // species 37: c3h5-a + result += + y[37] * + (+7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.63576092e+04 * invT) * + 0.0243468945535997; + } + + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 39: nc4ket13 + result += + y[39] * + (+1.74883461e+00 + 2.93468373e-02 * T - 1.49868632e-05 * T2 + + 4.58000325e-09 * T3 - 6.23530738e-13 * T4 - 4.01065878e+04 * invT) * + 0.0096056865664473; + } else { + // species 39: nc4ket13 + result += + y[39] * + (+1.86430808e+01 + 9.04702830e-03 * T - 2.11021077e-06 * T2 + + 2.49465100e-10 * T3 - 1.17015292e-14 * T4 - 4.59588851e+04 * invT) * + 0.0096056865664473; + } + + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 41: c2h5coch2 + result += + y[41] * + (+5.40138560e-01 + 2.19743129e-02 * T - 9.90008070e-06 * T2 + + 2.63738282e-09 * T3 - 3.17197538e-13 * T4 - 9.50796505e+03 * invT) * + 0.0140648954275025; + } else { + // species 41: c2h5coch2 + result += + y[41] * + (+1.32098738e+01 + 7.89332295e-03 * T - 1.83509728e-06 * T2 + + 2.16467635e-10 * T3 - 1.01382666e-14 * T4 - 1.41284951e+04 * invT) * + 0.0140648954275025; + } + + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 42: nc3h7coch2 + result += + y[42] * + (-4.17007290e-02 + 2.84081266e-02 * T - 1.33037594e-05 * T2 + + 3.81678785e-09 * T3 - 4.98442094e-13 * T4 - 1.23062238e+04 * invT) * + 0.0117472922491366; + // species 50: c7h14ooh4-3 + result += + y[50] * + (-1.50213995e-01 + 4.62553598e-02 * T - 2.08453278e-05 * T2 + + 5.44700975e-09 * T3 - 6.25440796e-13 * T4 - 1.53640679e+04 * invT) * + 0.0076222417012843; + } else { + // species 42: nc3h7coch2 + result += + y[42] * + (+1.51502419e+01 + 1.07046733e-02 * T - 2.45353205e-06 * T2 + + 2.86642040e-10 * T3 - 1.33342544e-14 * T4 - 1.76968561e+04 * invT) * + 0.0117472922491366; + // species 50: c7h14ooh4-3 + result += + y[50] * + (+2.64034778e+01 + 1.63763947e-02 * T - 3.76639233e-06 * T2 + + 4.41111622e-10 * T3 - 2.05573890e-14 * T4 - 2.48636651e+04 * invT) * + 0.0076222417012843; + } + + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 43: nc4h9cho + result += + y[43] * + (+5.96634720e-01 + 2.71770708e-02 * T - 1.07006884e-05 * T2 + + 2.33943390e-09 * T3 - 2.13377864e-13 * T4 - 2.99841025e+04 * invT) * + 0.0116098172614763; + } else { + // species 43: nc4h9cho + result += + y[43] * + (+1.57965163e+01 + 1.12842260e-02 * T - 2.55877196e-06 * T2 + + 2.96923422e-10 * T3 - 1.37509111e-14 * T4 - 3.56826080e+04 * invT) * + 0.0116098172614763; + } + + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 44: nc4h9co + result += + y[44] * + (+1.43530238e+00 + 2.46841188e-02 * T - 9.66276940e-06 * T2 + + 2.10715953e-09 * T3 - 1.93657434e-13 * T4 - 1.14675541e+04 * invT) * + 0.0117472922491366; + } else { + // species 44: nc4h9co + result += + y[44] * + (+1.51782939e+01 + 1.03995960e-02 * T - 2.37262631e-06 * T2 + + 2.76399937e-10 * T3 - 1.28339437e-14 * T4 - 1.66537752e+04 * invT) * + 0.0117472922491366; + } + + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 52: c7h14o1-3 + result += + y[52] * + (-6.50036450e+00 + 5.00775440e-02 * T - 2.43311952e-05 * T2 + + 6.98360675e-09 * T3 - 8.84491392e-13 * T4 - 2.44292287e+04 * invT) * + 0.0087574876519424; + } else { + // species 52: c7h14o1-3 + result += + y[52] * + (+2.16918916e+01 + 1.66255236e-02 * T - 3.81525883e-06 * T2 + + 4.46138838e-10 * T3 - 2.07682224e-14 * T4 - 3.41591419e+04 * invT) * + 0.0087574876519424; + } + + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 53: c7h14o2-4 + result += + y[53] * + (-6.39477206e+00 + 5.09232885e-02 * T - 2.53348745e-05 * T2 + + 7.41345050e-09 * T3 - 9.49708740e-13 * T4 - 2.67118295e+04 * invT) * + 0.0087574876519424; + } else { + // species 53: c7h14o2-4 + result += + y[53] * + (+2.22692731e+01 + 1.62792695e-02 * T - 3.72083020e-06 * T2 + + 4.33934145e-10 * T3 - 2.01626430e-14 * T4 - 3.64349664e+04 * invT) * + 0.0087574876519424; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[55]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 55; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[55]; // temporary storage + amrex::Real x[55]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 55; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (1.008000 * YOW); + x[1] = y[1] / (2.016000 * YOW); + x[2] = y[2] / (15.999000 * YOW); + x[3] = y[3] / (31.998000 * YOW); + x[4] = y[4] / (17.007000 * YOW); + x[5] = y[5] / (18.015000 * YOW); + x[6] = y[6] / (28.010000 * YOW); + x[7] = y[7] / (44.009000 * YOW); + x[8] = y[8] / (15.035000 * YOW); + x[9] = y[9] / (16.043000 * YOW); + x[10] = y[10] / (33.006000 * YOW); + x[11] = y[11] / (34.014000 * YOW); + x[12] = y[12] / (30.026000 * YOW); + x[13] = y[13] / (30.070000 * YOW); + x[14] = y[14] / (28.054000 * YOW); + x[15] = y[15] / (29.062000 * YOW); + x[16] = y[16] / (26.038000 * YOW); + x[17] = y[17] / (27.046000 * YOW); + x[18] = y[18] / (42.037000 * YOW); + x[19] = y[19] / (41.029000 * YOW); + x[20] = y[20] / (44.053000 * YOW); + x[21] = y[21] / (40.065000 * YOW); + x[22] = y[22] / (42.081000 * YOW); + x[23] = y[23] / (54.092000 * YOW); + x[24] = y[24] / (43.089000 * YOW); + x[25] = y[25] / (55.100000 * YOW); + x[26] = y[26] / (56.108000 * YOW); + x[27] = y[27] / (57.072000 * YOW); + x[28] = y[28] / (58.080000 * YOW); + x[29] = y[29] / (69.127000 * YOW); + x[30] = y[30] / (70.135000 * YOW); + x[31] = y[31] / (47.033000 * YOW); + x[32] = y[32] / (48.041000 * YOW); + x[33] = y[33] / (55.056000 * YOW); + x[34] = y[34] / (56.064000 * YOW); + x[35] = y[35] / (121.112000 * YOW); + x[36] = y[36] / (89.114000 * YOW); + x[37] = y[37] / (41.073000 * YOW); + x[38] = y[38] / (39.057000 * YOW); + x[39] = y[39] / (104.105000 * YOW); + x[40] = y[40] / (72.107000 * YOW); + x[41] = y[41] / (71.099000 * YOW); + x[42] = y[42] / (85.126000 * YOW); + x[43] = y[43] / (86.134000 * YOW); + x[44] = y[44] / (85.126000 * YOW); + x[45] = y[45] / (100.205000 * YOW); + x[46] = y[46] / (131.195000 * YOW); + x[47] = y[47] / (131.195000 * YOW); + x[48] = y[48] / (131.195000 * YOW); + x[49] = y[49] / (131.195000 * YOW); + x[50] = y[50] / (131.195000 * YOW); + x[51] = y[51] / (163.193000 * YOW); + x[52] = y[52] / (114.188000 * YOW); + x[53] = y[53] / (114.188000 * YOW); + x[54] = y[54] / (28.014000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 55; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; const amrex::Real tol = 1.e-6; #endif amrex::Real tmin = 90; // max lower bound for thermo def @@ -35979,1143 +36428,694 @@ productionRate_light( 45240000000 * exp((-0.11) * logT - (7180.90182103335) * invT); const amrex::Real qf = k_f * (sc[50]); const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[49] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 684: c7h14ooh2-3 => c7h14-2 + ho2 - const amrex::Real k_f = - 1.61e+20 * exp((-2.52) * logT - (10743.6758149308) * invT); - const amrex::Real qf = k_f * (sc_qss[20]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - } - - { - // reaction 685: c7h14-2 + ho2 => c7h14ooh2-3 - const amrex::Real k_f = 100000 * exp(-(5802.08815672842) * invT); - const amrex::Real qf = k_f * (sc[10] * sc_qss[17]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - } - - { - // reaction 686: c7h14ooh3-2 => c7h14-2 + ho2 - const amrex::Real k_f = - 1.61e+20 * exp((-2.52) * logT - (10743.6758149308) * invT); - const amrex::Real qf = k_f * (sc_qss[22]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - } - - { - // reaction 687: c7h14-2 + ho2 => c7h14ooh3-2 - const amrex::Real k_f = 100000 * exp(-(5802.08815672842) * invT); - const amrex::Real qf = k_f * (sc[10] * sc_qss[17]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - } - - { - // reaction 688: c7h14ooh3-4 => c7h14-3 + ho2 - const amrex::Real k_f = - 1.199e+20 * exp((-2.46) * logT - (10285.7486490485) * invT); - const amrex::Real qf = k_f * (sc_qss[23]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - } - - { - // reaction 689: c7h14-3 + ho2 => c7h14ooh3-4 - const amrex::Real k_f = 100000 * exp(-(5298.8714909237) * invT); - const amrex::Real qf = k_f * (sc[10] * sc_qss[18]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - } - - { - // reaction 690: c7h14ooh4-3 => c7h14-3 + ho2 - const amrex::Real k_f = - 2.389e+20 * exp((-2.46) * logT - (10285.7486490485) * invT); - const amrex::Real qf = k_f * (sc[50]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[50] -= qdot; - } - - { - // reaction 691: c7h14-3 + ho2 => c7h14ooh4-3 - const amrex::Real k_f = 100000 * exp(-(5298.8714909237) * invT); - const amrex::Real qf = k_f * (sc[10] * sc_qss[18]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[50] += qdot; - } - - { - // reaction 692: c7h14ooh1-3 => c7h14o1-3 + oh - const amrex::Real k_f = 75000000000 * exp(-(7674.05415352198) * invT); - const amrex::Real qf = k_f * (sc_qss[19]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[52] += qdot; - } - - { - // reaction 693: c7h14ooh2-4 => c7h14o2-4 + oh - const amrex::Real k_f = 75000000000 * exp(-(7674.05415352198) * invT); - const amrex::Real qf = k_f * (sc_qss[21]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[53] += qdot; - } - - { - // reaction 694: c7h14ooh4-2 => c7h14o2-4 + oh - const amrex::Real k_f = 75000000000 * exp(-(7674.05415352198) * invT); - const amrex::Real qf = k_f * (sc_qss[25]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[53] += qdot; - } - - { - // reaction 695: c7h14ooh2-4 => c5h10-1 + ch3cho + oh - const amrex::Real k_f = - 5.364e+17 * exp((-1.4) * logT - (13461.0458102763) * invT); - const amrex::Real qf = k_f * (sc_qss[21]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[20] += qdot; - wdot[30] += qdot; - } - - { - // reaction 696: c7h14ooh3-5 => c2h5cho + c4h8-1 + oh - const amrex::Real k_f = - 2.47e+18 * exp((-1.55) * logT - (13596.9143100435) * invT); - const amrex::Real qf = k_f * (sc_qss[24]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[26] += qdot; - wdot[28] += qdot; - } - - { - // reaction 697: c7h14ooh4-2 => c3h6 + nc3h7cho + oh - const amrex::Real k_f = - 1.3e+18 * exp((-1.49) * logT - (13486.2066435665) * invT); - const amrex::Real qf = k_f * (sc_qss[25]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[22] += qdot; - wdot[40] += qdot; - } - - { - // reaction 698: c7h14ooh1-3o2 => c7h14ooh1-3 + o2 - const amrex::Real k_f = - 1.367e+23 * exp((-2.37) * logT - (18941.0753008896) * invT); - const amrex::Real qf = k_f * (sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[51] -= qdot; - } - - { - // reaction 699: c7h14ooh1-3 + o2 => c7h14ooh1-3o2 - const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc_qss[19]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[51] += qdot; - } - - { - // reaction 700: c7h14ooh2-4o2 => c7h14ooh2-4 + o2 - const amrex::Real k_f = - 1.389e+23 * exp((-2.38) * logT - (18920.9466342575) * invT); - const amrex::Real qf = k_f * (sc_qss[26]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - } - - { - // reaction 701: c7h14ooh2-4 + o2 => c7h14ooh2-4o2 - const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc_qss[21]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - } - - { - // reaction 702: c7h14ooh3-5o2 => c7h14ooh3-5 + o2 - const amrex::Real k_f = - 1.389e+23 * exp((-2.38) * logT - (18920.9466342575) * invT); - const amrex::Real qf = k_f * (sc_qss[27]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - } - - { - // reaction 703: c7h14ooh3-5 + o2 => c7h14ooh3-5o2 - const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc_qss[24]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - } - - { - // reaction 704: c7h14ooh4-2o2 => c7h14ooh4-2 + o2 - const amrex::Real k_f = - 6.969e+22 * exp((-2.38) * logT - (18920.9466342575) * invT); - const amrex::Real qf = k_f * (sc_qss[28]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - } - - { - // reaction 705: c7h14ooh4-2 + o2 => c7h14ooh4-2o2 - const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc_qss[25]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - } - - { - // reaction 706: c7h14ooh1-3o2 => nc7ket13 + oh - const amrex::Real k_f = 25000000000 * exp(-(10768.836648221) * invT); - const amrex::Real qf = k_f * (sc[51]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[51] -= qdot; + const amrex::Real qdot = qf - qr; + wdot[49] += qdot; + wdot[50] -= qdot; } { - // reaction 707: nc7ket13 + oh => c7h14ooh1-3o2 + // reaction 684: c7h14ooh2-3 => c7h14-2 + ho2 const amrex::Real k_f = - 0.003303 * exp((1.41) * logT - (22664.8786278446) * invT); - const amrex::Real qf = k_f * (sc[4] * sc_qss[29]); + 1.61e+20 * exp((-2.52) * logT - (10743.6758149308) * invT); + const amrex::Real qf = k_f * (sc_qss[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[51] += qdot; + wdot[10] += qdot; } { - // reaction 708: c7h14ooh2-4o2 => nc7ket24 + oh - const amrex::Real k_f = 12500000000 * exp(-(8982.41748461425) * invT); - const amrex::Real qf = k_f * (sc_qss[26]); + // reaction 685: c7h14-2 + ho2 => c7h14ooh2-3 + const amrex::Real k_f = 100000 * exp(-(5802.08815672842) * invT); + const amrex::Real qf = k_f * (sc[10] * sc_qss[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; + wdot[10] -= qdot; } { - // reaction 709: nc7ket24 + oh => c7h14ooh2-4o2 + // reaction 686: c7h14ooh3-2 => c7h14-2 + ho2 const amrex::Real k_f = - 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); - const amrex::Real qf = k_f * (sc[4] * sc_qss[30]); + 1.61e+20 * exp((-2.52) * logT - (10743.6758149308) * invT); + const amrex::Real qf = k_f * (sc_qss[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; + wdot[10] += qdot; } { - // reaction 710: c7h14ooh3-5o2 => nc7ket35 + oh - const amrex::Real k_f = 12500000000 * exp(-(8982.41748461425) * invT); - const amrex::Real qf = k_f * (sc_qss[27]); + // reaction 687: c7h14-2 + ho2 => c7h14ooh3-2 + const amrex::Real k_f = 100000 * exp(-(5802.08815672842) * invT); + const amrex::Real qf = k_f * (sc[10] * sc_qss[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; + wdot[10] -= qdot; } { - // reaction 711: nc7ket35 + oh => c7h14ooh3-5o2 + // reaction 688: c7h14ooh3-4 => c7h14-3 + ho2 const amrex::Real k_f = - 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); - const amrex::Real qf = k_f * (sc[4] * sc_qss[31]); + 1.199e+20 * exp((-2.46) * logT - (10285.7486490485) * invT); + const amrex::Real qf = k_f * (sc_qss[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; + wdot[10] += qdot; } { - // reaction 712: c7h14ooh4-2o2 => nc7ket42 + oh - const amrex::Real k_f = 12500000000 * exp(-(8982.41748461425) * invT); - const amrex::Real qf = k_f * (sc_qss[28]); + // reaction 689: c7h14-3 + ho2 => c7h14ooh3-4 + const amrex::Real k_f = 100000 * exp(-(5298.8714909237) * invT); + const amrex::Real qf = k_f * (sc[10] * sc_qss[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; + wdot[10] -= qdot; } { - // reaction 713: nc7ket42 + oh => c7h14ooh4-2o2 + // reaction 690: c7h14ooh4-3 => c7h14-3 + ho2 const amrex::Real k_f = - 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); - const amrex::Real qf = k_f * (sc[4] * sc_qss[32]); + 2.389e+20 * exp((-2.46) * logT - (10285.7486490485) * invT); + const amrex::Real qf = k_f * (sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; + wdot[10] += qdot; + wdot[50] -= qdot; } { - // reaction 714: nc7ket13 => ch2cho + nc4h9cho + oh - const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - const amrex::Real qf = k_f * (sc_qss[29]); + // reaction 691: c7h14-3 + ho2 => c7h14ooh4-3 + const amrex::Real k_f = 100000 * exp(-(5298.8714909237) * invT); + const amrex::Real qf = k_f * (sc[10] * sc_qss[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[43] += qdot; + wdot[10] -= qdot; + wdot[50] += qdot; } { - // reaction 715: nc7ket24 => ch3coch2 + nc3h7cho + oh - const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - const amrex::Real qf = k_f * (sc_qss[30]); + // reaction 692: c7h14ooh1-3 => c7h14o1-3 + oh + const amrex::Real k_f = 75000000000 * exp(-(7674.05415352198) * invT); + const amrex::Real qf = k_f * (sc_qss[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[27] += qdot; - wdot[40] += qdot; + wdot[52] += qdot; } { - // reaction 716: nc7ket35 => c2h5cho + c2h5coch2 + oh - const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - const amrex::Real qf = k_f * (sc_qss[31]); + // reaction 693: c7h14ooh2-4 => c7h14o2-4 + oh + const amrex::Real k_f = 75000000000 * exp(-(7674.05415352198) * invT); + const amrex::Real qf = k_f * (sc_qss[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[28] += qdot; - wdot[41] += qdot; + wdot[53] += qdot; } { - // reaction 717: nc7ket42 => ch3cho + nc3h7coch2 + oh - const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); - const amrex::Real qf = k_f * (sc_qss[32]); + // reaction 694: c7h14ooh4-2 => c7h14o2-4 + oh + const amrex::Real k_f = 75000000000 * exp(-(7674.05415352198) * invT); + const amrex::Real qf = k_f * (sc_qss[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[20] += qdot; - wdot[42] += qdot; + wdot[53] += qdot; } { - // reaction 718: c7h14o2-4 + oh => c5h10-1 + ch3co + h2o - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[4] * sc[53]); + // reaction 695: c7h14ooh2-4 => c5h10-1 + ch3cho + oh + const amrex::Real k_f = + 5.364e+17 * exp((-1.4) * logT - (13461.0458102763) * invT); + const amrex::Real qf = k_f * (sc_qss[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; + wdot[4] += qdot; + wdot[20] += qdot; wdot[30] += qdot; - wdot[53] -= qdot; } { - // reaction 719: c7h14o1-3 + oh => c2h4 + h2o + nc4h9co - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[4] * sc[52]); + // reaction 696: c7h14ooh3-5 => c2h5cho + c4h8-1 + oh + const amrex::Real k_f = + 2.47e+18 * exp((-1.55) * logT - (13596.9143100435) * invT); + const amrex::Real qf = k_f * (sc_qss[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[14] += qdot; - wdot[44] += qdot; - wdot[52] -= qdot; + wdot[4] += qdot; + wdot[26] += qdot; + wdot[28] += qdot; } { - // reaction 720: c7h14o2-4 + oh => c3h6 + h2o + nc3h7co - const amrex::Real k_f = 2500000; - const amrex::Real qf = k_f * (sc[4] * sc[53]); + // reaction 697: c7h14ooh4-2 => c3h6 + nc3h7cho + oh + const amrex::Real k_f = + 1.3e+18 * exp((-1.49) * logT - (13486.2066435665) * invT); + const amrex::Real qf = k_f * (sc_qss[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; + wdot[4] += qdot; wdot[22] += qdot; - wdot[53] -= qdot; + wdot[40] += qdot; } { - // reaction 721: c7h14o2-4 + ho2 => c5h10-1 + ch3co + h2o2 - const amrex::Real k_f = 5000000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[53]); + // reaction 698: c7h14ooh1-3o2 => c7h14ooh1-3 + o2 + const amrex::Real k_f = + 1.367e+23 * exp((-2.37) * logT - (18941.0753008896) * invT); + const amrex::Real qf = k_f * (sc[51]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[11] += qdot; - wdot[30] += qdot; - wdot[53] -= qdot; + wdot[3] += qdot; + wdot[51] -= qdot; } { - // reaction 722: c7h14o1-3 + ho2 => c2h4 + h2o2 + nc4h9co - const amrex::Real k_f = 5000000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[52]); + // reaction 699: c7h14ooh1-3 + o2 => c7h14ooh1-3o2 + const amrex::Real k_f = 7540000; + const amrex::Real qf = k_f * (sc[3] * sc_qss[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[11] += qdot; - wdot[14] += qdot; - wdot[44] += qdot; - wdot[52] -= qdot; + wdot[3] -= qdot; + wdot[51] += qdot; } { - // reaction 723: c7h14o2-4 + ho2 => c3h6 + h2o2 + nc3h7co - const amrex::Real k_f = 5000000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[53]); + // reaction 700: c7h14ooh2-4o2 => c7h14ooh2-4 + o2 + const amrex::Real k_f = + 1.389e+23 * exp((-2.38) * logT - (18920.9466342575) * invT); + const amrex::Real qf = k_f * (sc_qss[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[11] += qdot; - wdot[22] += qdot; - wdot[53] -= qdot; - } - - return; -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 55; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 55; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[55]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 55; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 55; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 55; ++id) { - wdot[id] *= 1.0e-6; + wdot[3] += qdot; } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[55]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - // Compute conversion, see Eq 10 - for (int id = 0; id < 55; ++id) { - c[id] = x[id] * PORT; + { + // reaction 701: c7h14ooh2-4 + o2 => c7h14ooh2-4o2 + const amrex::Real k_f = 7540000; + const amrex::Real qf = k_f * (sc[3] * sc_qss[21]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; } - // convert to chemkin units - productionRate(wdot, c, T); + { + // reaction 702: c7h14ooh3-5o2 => c7h14ooh3-5 + o2 + const amrex::Real k_f = + 1.389e+23 * exp((-2.38) * logT - (18920.9466342575) * invT); + const amrex::Real qf = k_f * (sc_qss[27]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + } - // convert to chemkin units - for (int id = 0; id < 55; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 703: c7h14ooh3-5 + o2 => c7h14ooh3-5o2 + const amrex::Real k_f = 7540000; + const amrex::Real qf = k_f * (sc[3] * sc_qss[24]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; } -} -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[55]; // temporary storage + { + // reaction 704: c7h14ooh4-2o2 => c7h14ooh4-2 + o2 + const amrex::Real k_f = + 6.969e+22 * exp((-2.38) * logT - (18920.9466342575) * invT); + const amrex::Real qf = k_f * (sc_qss[28]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + } - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 55; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); + { + // reaction 705: c7h14ooh4-2 + o2 => c7h14ooh4-2o2 + const amrex::Real k_f = 7540000; + const amrex::Real qf = k_f * (sc[3] * sc_qss[25]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; } - // call productionRate - productionRate(wdot, c, T); + { + // reaction 706: c7h14ooh1-3o2 => nc7ket13 + oh + const amrex::Real k_f = 25000000000 * exp(-(10768.836648221) * invT); + const amrex::Real qf = k_f * (sc[51]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[51] -= qdot; + } - // convert to chemkin units - for (int id = 0; id < 55; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 707: nc7ket13 + oh => c7h14ooh1-3o2 + const amrex::Real k_f = + 0.003303 * exp((1.41) * logT - (22664.8786278446) * invT); + const amrex::Real qf = k_f * (sc[4] * sc_qss[29]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[51] += qdot; } -} -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[55]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 1.008000; // h - XW += x[1] * 2.016000; // h2 - XW += x[2] * 15.999000; // o - XW += x[3] * 31.998000; // o2 - XW += x[4] * 17.007000; // oh - XW += x[5] * 18.015000; // h2o - XW += x[6] * 28.010000; // co - XW += x[7] * 44.009000; // co2 - XW += x[8] * 15.035000; // ch3 - XW += x[9] * 16.043000; // ch4 - XW += x[10] * 33.006000; // ho2 - XW += x[11] * 34.014000; // h2o2 - XW += x[12] * 30.026000; // ch2o - XW += x[13] * 30.070000; // c2h6 - XW += x[14] * 28.054000; // c2h4 - XW += x[15] * 29.062000; // c2h5 - XW += x[16] * 26.038000; // c2h2 - XW += x[17] * 27.046000; // c2h3 - XW += x[18] * 42.037000; // ch2co - XW += x[19] * 41.029000; // hcco - XW += x[20] * 44.053000; // ch3cho - XW += x[21] * 40.065000; // c3h4-a - XW += x[22] * 42.081000; // c3h6 - XW += x[23] * 54.092000; // c4h6 - XW += x[24] * 43.089000; // nc3h7 - XW += x[25] * 55.100000; // c4h7 - XW += x[26] * 56.108000; // c4h8-1 - XW += x[27] * 57.072000; // ch3coch2 - XW += x[28] * 58.080000; // c2h5cho - XW += x[29] * 69.127000; // c5h9 - XW += x[30] * 70.135000; // c5h10-1 - XW += x[31] * 47.033000; // ch3o2 - XW += x[32] * 48.041000; // ch3o2h - XW += x[33] * 55.056000; // c2h3co - XW += x[34] * 56.064000; // c2h3cho - XW += x[35] * 121.112000; // c4h8ooh1-3o2 - XW += x[36] * 89.114000; // pc4h9o2 - XW += x[37] * 41.073000; // c3h5-a - XW += x[38] * 39.057000; // c3h3 - XW += x[39] * 104.105000; // nc4ket13 - XW += x[40] * 72.107000; // nc3h7cho - XW += x[41] * 71.099000; // c2h5coch2 - XW += x[42] * 85.126000; // nc3h7coch2 - XW += x[43] * 86.134000; // nc4h9cho - XW += x[44] * 85.126000; // nc4h9co - XW += x[45] * 100.205000; // nc7h16 - XW += x[46] * 131.195000; // c7h15o2-1 - XW += x[47] * 131.195000; // c7h15o2-2 - XW += x[48] * 131.195000; // c7h15o2-3 - XW += x[49] * 131.195000; // c7h15o2-4 - XW += x[50] * 131.195000; // c7h14ooh4-3 - XW += x[51] * 163.193000; // c7h14ooh1-3o2 - XW += x[52] * 114.188000; // c7h14o1-3 - XW += x[53] * 114.188000; // c7h14o2-4 - XW += x[54] * 28.014000; // n2 - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; + { + // reaction 708: c7h14ooh2-4o2 => nc7ket24 + oh + const amrex::Real k_f = 12500000000 * exp(-(8982.41748461425) * invT); + const amrex::Real qf = k_f * (sc_qss[26]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + } - // Compute conversion, see Eq 11 - for (int id = 0; id < 55; ++id) { - c[id] = x[id] * ROW; + { + // reaction 709: nc7ket24 + oh => c7h14ooh2-4o2 + const amrex::Real k_f = + 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); + const amrex::Real qf = k_f * (sc[4] * sc_qss[30]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; } - // convert to chemkin units - productionRate(wdot, c, T); + { + // reaction 710: c7h14ooh3-5o2 => nc7ket35 + oh + const amrex::Real k_f = 12500000000 * exp(-(8982.41748461425) * invT); + const amrex::Real qf = k_f * (sc_qss[27]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + } - // convert to chemkin units - for (int id = 0; id < 55; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 711: nc7ket35 + oh => c7h14ooh3-5o2 + const amrex::Real k_f = + 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); + const amrex::Real qf = k_f * (sc[4] * sc_qss[31]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; } -} -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // h - kcharge[1] = 0; // h2 - kcharge[2] = 0; // o - kcharge[3] = 0; // o2 - kcharge[4] = 0; // oh - kcharge[5] = 0; // h2o - kcharge[6] = 0; // co - kcharge[7] = 0; // co2 - kcharge[8] = 0; // ch3 - kcharge[9] = 0; // ch4 - kcharge[10] = 0; // ho2 - kcharge[11] = 0; // h2o2 - kcharge[12] = 0; // ch2o - kcharge[13] = 0; // c2h6 - kcharge[14] = 0; // c2h4 - kcharge[15] = 0; // c2h5 - kcharge[16] = 0; // c2h2 - kcharge[17] = 0; // c2h3 - kcharge[18] = 0; // ch2co - kcharge[19] = 0; // hcco - kcharge[20] = 0; // ch3cho - kcharge[21] = 0; // c3h4-a - kcharge[22] = 0; // c3h6 - kcharge[23] = 0; // c4h6 - kcharge[24] = 0; // nc3h7 - kcharge[25] = 0; // c4h7 - kcharge[26] = 0; // c4h8-1 - kcharge[27] = 0; // ch3coch2 - kcharge[28] = 0; // c2h5cho - kcharge[29] = 0; // c5h9 - kcharge[30] = 0; // c5h10-1 - kcharge[31] = 0; // ch3o2 - kcharge[32] = 0; // ch3o2h - kcharge[33] = 0; // c2h3co - kcharge[34] = 0; // c2h3cho - kcharge[35] = 0; // c4h8ooh1-3o2 - kcharge[36] = 0; // pc4h9o2 - kcharge[37] = 0; // c3h5-a - kcharge[38] = 0; // c3h3 - kcharge[39] = 0; // nc4ket13 - kcharge[40] = 0; // nc3h7cho - kcharge[41] = 0; // c2h5coch2 - kcharge[42] = 0; // nc3h7coch2 - kcharge[43] = 0; // nc4h9cho - kcharge[44] = 0; // nc4h9co - kcharge[45] = 0; // nc7h16 - kcharge[46] = 0; // c7h15o2-1 - kcharge[47] = 0; // c7h15o2-2 - kcharge[48] = 0; // c7h15o2-3 - kcharge[49] = 0; // c7h15o2-4 - kcharge[50] = 0; // c7h14ooh4-3 - kcharge[51] = 0; // c7h14ooh1-3o2 - kcharge[52] = 0; // c7h14o1-3 - kcharge[53] = 0; // c7h14o2-4 - kcharge[54] = 0; // n2 -} + { + // reaction 712: c7h14ooh4-2o2 => nc7ket42 + oh + const amrex::Real k_f = 12500000000 * exp(-(8982.41748461425) * invT); + const amrex::Real qf = k_f * (sc_qss[28]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + } + + { + // reaction 713: nc7ket42 + oh => c7h14ooh4-2o2 + const amrex::Real k_f = + 0.0001615 * exp((1.83) * logT - (22242.1766285686) * invT); + const amrex::Real qf = k_f * (sc[4] * sc_qss[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + } -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ + { + // reaction 714: nc7ket13 => ch2cho + nc4h9cho + oh + const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + const amrex::Real qf = k_f * (sc_qss[29]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[43] += qdot; + } - int kchrg[55]; - CKCHRG(kchrg); + { + // reaction 715: nc7ket24 => ch3coch2 + nc3h7cho + oh + const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + const amrex::Real qf = k_f * (sc_qss[30]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[27] += qdot; + wdot[40] += qdot; + } - for (int id = 0; id < 55; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); + { + // reaction 716: nc7ket35 => c2h5cho + c2h5coch2 + oh + const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + const amrex::Real qf = k_f * (sc_qss[31]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[28] += qdot; + wdot[41] += qdot; } -} -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; + { + // reaction 717: nc7ket42 => ch3cho + nc3h7coch2 + oh + const amrex::Real k_f = 1.05e+16 * exp(-(20933.8132974763) * invT); + const amrex::Real qf = k_f * (sc_qss[32]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[20] += qdot; + wdot[42] += qdot; + } - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: h - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 1: h2 - species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + - 1.65394880e-12 * T3; - // species 2: o - species[2] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + - 1.55627840e-12 * T3; - // species 3: o2 - species[3] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - - 3.50742160e-12 * T3; - // species 5: h2o - species[5] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - - 1.00263520e-11 * T3; - // species 6: co - species[6] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - - 9.89980400e-12 * T3; - // species 7: co2 - species[7] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - - 8.46912000e-12 * T3; - // species 8: ch3 - species[8] = +1.11241000e-02 - 3.36044000e-05 * T + 4.86548700e-08 * T2 - - 2.34598120e-11 * T3; - // species 9: ch4 - species[9] = +1.74766800e-02 - 5.56681800e-05 * T + 9.14912400e-08 * T2 - - 4.89572400e-11 * T3; - // species 11: h2o2 - species[11] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + - 9.88606000e-12 * T3; - // species 12: ch2o - species[12] = +1.26314400e-02 - 3.77633600e-05 * T + 6.15009300e-08 * T2 - - 3.36529480e-11 * T3; - // species 14: c2h4 - species[14] = +2.79616300e-02 - 6.77735400e-05 * T + 8.35545600e-08 * T2 - - 3.89515160e-11 * T3; - // species 15: c2h5 - species[15] = +8.71913300e-03 + 8.83967800e-06 * T + 2.80161090e-09 * T2 - - 1.57110920e-11 * T3; - // species 16: c2h2 - species[16] = +1.51904500e-02 - 3.23263800e-05 * T + 2.72369760e-08 * T2 - - 7.65098400e-12 * T3; - // species 17: c2h3 - species[17] = +7.37147600e-03 + 4.21974600e-06 * T - 3.96492600e-09 * T2 - - 4.73913600e-12 * T3; - // species 18: ch2co - species[18] = +1.21187100e-02 - 4.69009200e-06 * T - 1.94000550e-08 * T2 + - 1.56225960e-11 * T3; - // species 19: hcco - species[19] = +4.45347800e-03 + 4.53656600e-07 * T - 4.44628500e-09 * T2 + - 9.00296800e-13 * T3; - // species 20: ch3cho - species[20] = +1.33699100e-02 + 9.34390600e-06 * T - 3.38442000e-08 * T2 + - 1.70542640e-11 * T3; - // species 24: nc3h7 - species[24] = +2.47892700e-02 + 3.62049800e-06 * T - 5.34979800e-08 * T2 + - 3.43319840e-11 * T3; - // species 38: c3h3 - species[38] = +1.10802800e-02 + 5.58664600e-07 * T - 1.64376360e-08 * T2 + - 7.79851600e-12 * T3; - // species 54: n2 - species[54] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - } else { - // species 0: h - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - // species 1: h2 - species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + - 6.33100800e-15 * T3; - // species 2: o - species[2] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - - 1.74722080e-15 * T3; - // species 3: o2 - species[3] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - - 4.54574000e-15 * T3; - // species 5: h2o - species[5] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - - 2.55664720e-14 * T3; - // species 6: co - species[6] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - - 2.76438080e-14 * T3; - // species 7: co2 - species[7] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - - 6.67613200e-14 * T3; - // species 8: ch3 - species[8] = +6.13797400e-03 - 4.46069000e-06 * T + 1.13554830e-09 * T2 - - 9.80863600e-14 * T3; - // species 9: ch4 - species[9] = +1.02372400e-02 - 7.75025800e-06 * T + 2.03567550e-09 * T2 - - 1.80136920e-13 * T3; - // species 11: h2o2 - species[11] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - - 5.72661600e-14 * T3; - // species 12: ch2o - species[12] = +6.68132100e-03 - 5.25791000e-06 * T + 1.42114590e-09 * T2 - - 1.28500680e-13 * T3; - // species 14: c2h4 - species[14] = +1.14851800e-02 - 8.83677000e-06 * T + 2.35338030e-09 * T2 - - 2.10673920e-13 * T3; - // species 15: c2h5 - species[15] = +6.48407700e-03 - 1.28561300e-06 * T - 7.04363700e-10 * T2 + - 1.55235080e-13 * T3; - // species 16: c2h2 - species[16] = +5.37603900e-03 - 3.82563400e-06 * T + 9.85913700e-10 * T2 - - 8.62684000e-14 * T3; - // species 17: c2h3 - species[17] = +4.01774600e-03 - 7.93348000e-07 * T - 4.32380100e-10 * T2 + - 9.51457600e-14 * T3; - // species 18: ch2co - species[18] = +5.80484000e-03 - 3.84190800e-06 * T + 8.38345500e-10 * T2 - - 5.83547200e-14 * T3; - // species 19: hcco - species[19] = +2.00040000e-03 - 4.05521400e-07 * T - 3.12339600e-10 * T2 + - 7.86066000e-14 * T3; - // species 20: ch3cho - species[20] = +1.07942400e-02 - 7.29106000e-06 * T + 1.62387360e-09 * T2 - - 1.15873760e-13 * T3; - // species 24: nc3h7 - species[24] = +1.57611300e-02 - 1.03464860e-05 * T + 2.23316760e-09 * T2 - - 1.52999120e-13 * T3; - // species 38: c3h3 - species[38] = +4.35719500e-03 - 8.21813400e-07 * T - 7.10616900e-10 * T2 + - 1.75060800e-13 * T3; - // species 54: n2 - species[54] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; + { + // reaction 718: c7h14o2-4 + oh => c5h10-1 + ch3co + h2o + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[4] * sc[53]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[30] += qdot; + wdot[53] -= qdot; } - // species with midpoint at T=1357 kelvin - if (T < 1357) { - // species 4: oh - species[4] = +2.02235804e-04 - 2.27092824e-07 * T + 7.27335447e-10 * T2 - - 2.97460412e-13 * T3; - } else { - // species 4: oh - species[4] = +1.31992406e-03 - 7.19449340e-07 * T + 1.27689240e-10 * T2 - - 7.28192064e-15 * T3; + { + // reaction 719: c7h14o1-3 + oh => c2h4 + h2o + nc4h9co + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[4] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[14] += qdot; + wdot[44] += qdot; + wdot[52] -= qdot; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 10: ho2 - species[10] = +3.66767950e-03 - 1.86477024e-06 * T - 9.77558757e-10 * T2 + - 6.04559648e-13 * T3; - // species 32: ch3o2h - species[32] = +1.90129767e-02 - 2.26772574e-05 * T + 1.02091996e-08 * T2 - - 1.64732089e-12 * T3; - // species 47: c7h15o2-2 - species[47] = +9.42381007e-02 - 1.33391021e-04 * T + 7.64386749e-08 * T2 - - 1.65284442e-11 * T3; - // species 48: c7h15o2-3 - species[48] = +9.42381007e-02 - 1.33391021e-04 * T + 7.64386749e-08 * T2 - - 1.65284442e-11 * T3; - // species 49: c7h15o2-4 - species[49] = +9.42381007e-02 - 1.33391021e-04 * T + 7.64386749e-08 * T2 - - 1.65284442e-11 * T3; - } else { - // species 10: ho2 - species[10] = +2.38452835e-03 - 1.61269598e-06 * T + 3.72575169e-10 * T2 - - 2.86560043e-14 * T3; - // species 32: ch3o2h - species[32] = +8.06817909e-03 - 5.54189842e-06 * T + 1.29399673e-09 * T2 - - 1.00276858e-13 * T3; - // species 47: c7h15o2-2 - species[47] = +3.43831688e-02 - 2.37426494e-05 * T + 5.56350723e-09 * T2 - - 4.32209596e-13 * T3; - // species 48: c7h15o2-3 - species[48] = +3.43831688e-02 - 2.37426494e-05 * T + 5.56350723e-09 * T2 - - 4.32209596e-13 * T3; - // species 49: c7h15o2-4 - species[49] = +3.43831688e-02 - 2.37426494e-05 * T + 5.56350723e-09 * T2 - - 4.32209596e-13 * T3; + { + // reaction 720: c7h14o2-4 + oh => c3h6 + h2o + nc3h7co + const amrex::Real k_f = 2500000; + const amrex::Real qf = k_f * (sc[4] * sc[53]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[22] += qdot; + wdot[53] -= qdot; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 13: c2h6 - species[13] = +2.40764754e-02 - 2.23786944e-05 * T + 6.25022703e-09 * T2 - - 2.11947446e-13 * T3; - } else { - // species 13: c2h6 - species[13] = +1.29236361e-02 - 8.85054392e-06 * T + 2.06217518e-09 * T2 - - 1.59560693e-13 * T3; + { + // reaction 721: c7h14o2-4 + ho2 => c5h10-1 + ch3co + h2o2 + const amrex::Real k_f = 5000000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[53]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[30] += qdot; + wdot[53] -= qdot; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 21: c3h4-a - species[21] = +1.63343700e-02 - 3.52990000e-06 * T - 1.39420950e-08 * T2 + - 6.91652400e-12 * T3; - } else { - // species 21: c3h4-a - species[21] = +5.30213800e-03 - 7.40223600e-07 * T - 9.07915800e-10 * T2 + - 2.03583240e-13 * T3; + { + // reaction 722: c7h14o1-3 + ho2 => c2h4 + h2o2 + nc4h9co + const amrex::Real k_f = 5000000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[52]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[14] += qdot; + wdot[44] += qdot; + wdot[52] -= qdot; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 22: c3h6 - species[22] = +2.89107662e-02 - 3.09773616e-05 * T + 1.16644263e-08 * T2 - - 1.35156141e-12 * T3; - // species 46: c7h15o2-1 - species[46] = +8.84061706e-02 - 1.15972252e-04 * T + 6.10724067e-08 * T2 - - 1.22584134e-11 * T3; - // species 51: c7h14ooh1-3o2 - species[51] = +1.06229796e-01 - 1.60554044e-04 * T + 9.70947279e-08 * T2 - - 2.18340189e-11 * T3; - } else { - // species 22: c3h6 - species[22] = +1.37023634e-02 - 9.32499466e-06 * T + 2.16376321e-09 * T2 - - 1.66948050e-13 * T3; - // species 46: c7h15o2-1 - species[46] = +3.50803587e-02 - 2.42357602e-05 * T + 5.68082418e-09 * T2 - - 4.41416500e-13 * T3; - // species 51: c7h14ooh1-3o2 - species[51] = +3.40055996e-02 - 2.36831712e-05 * T + 5.58181041e-09 * T2 - - 4.35404048e-13 * T3; + { + // reaction 723: c7h14o2-4 + ho2 => c3h6 + h2o2 + nc3h7co + const amrex::Real k_f = 5000000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[53]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[22] += qdot; + wdot[53] -= qdot; } - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 23: c4h6 - species[23] = +4.78706062e-02 - 8.30893600e-05 * T + 5.74648656e-08 * T2 - - 1.42863403e-11 * T3; - } else { - // species 23: c4h6 - species[23] = +1.37163965e-02 - 9.39431566e-06 * T + 2.18908151e-09 * T2 - - 1.69394481e-13 * T3; + return; +} + +// compute the production rate for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) +{ + + // convert to SI + for (int id = 0; id < 55; ++id) { + C[id] *= 1.0e6; } - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 25: c4h7 - species[25] = +4.26511243e-02 - 5.81958746e-05 * T + 3.16211742e-08 * T2 - - 6.40239416e-12 * T3; - // species 26: c4h8-1 - species[26] = +4.52580978e-02 - 5.87317118e-05 * T + 3.00661308e-08 * T2 - - 5.72766720e-12 * T3; - // species 29: c5h9 - species[29] = +5.57608487e-02 - 7.40287856e-05 * T + 3.80651703e-08 * T2 - - 7.14155340e-12 * T3; - // species 30: c5h10-1 - species[30] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - - 7.18439156e-12 * T3; - } else { - // species 25: c4h7 - species[25] = +1.60483196e-02 - 1.09300458e-05 * T + 2.53782316e-09 * T2 - - 1.95909096e-13 * T3; - // species 26: c4h8-1 - species[26] = +1.80617877e-02 - 1.23218606e-05 * T + 2.86395888e-09 * T2 - - 2.21235856e-13 * T3; - // species 29: c5h9 - species[29] = +2.07128899e-02 - 1.41392123e-05 * T + 3.28821399e-09 * T2 - - 2.54128883e-13 * T3; - // species 30: c5h10-1 - species[30] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - - 2.73754056e-13 * T3; + // convert to chemkin units + productionRate(wdot, C, T); + + // convert to chemkin units + for (int id = 0; id < 55; ++id) { + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 27: ch3coch2 - species[27] = +3.01407085e-02 - 3.87011104e-05 * T + 1.91459710e-08 * T2 - - 3.46441272e-12 * T3; - // species 45: nc7h16 - species[45] = +8.54355820e-02 - 1.05069357e-04 * T + 4.88837163e-08 * T2 - - 8.09579700e-12 * T3; - } else { - // species 27: ch3coch2 - species[27] = +1.16494161e-02 - 8.02011074e-06 * T + 1.87561574e-09 * T2 - - 1.45513745e-13 * T3; - // species 45: nc7h16 - species[45] = +3.47675750e-02 - 2.36814258e-05 * T + 5.49895434e-09 * T2 - - 4.24521064e-13 * T3; +// Returns the molar production rate of species +// Given P, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[55]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 55; i++) { + YOW += y[i] * imw(i); + } + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 55; i++) { + c[i] = PWORT * y[i] * imw(i); } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 28: c2h5cho - species[28] = +2.95501264e-02 - 3.04892504e-05 * T + 1.04851184e-08 * T2 - - 9.55586508e-13 * T3; - // species 40: nc3h7cho - species[40] = +4.19240315e-02 - 4.70297558e-05 * T + 1.88074102e-08 * T2 - - 2.43777563e-12 * T3; - } else { - // species 28: c2h5cho - species[28] = +1.39641989e-02 - 9.52496002e-06 * T + 2.21431712e-09 * T2 - - 1.71103801e-13 * T3; - // species 40: nc3h7cho - species[40] = +1.81652474e-02 - 1.23568892e-05 * T + 2.86794062e-09 * T2 - - 2.21377183e-13 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 55; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 31: ch3o2 - species[31] = +1.00873599e-02 - 6.43012368e-06 * T + 6.28227801e-10 * T2 + - 1.67335641e-13 * T3; - // species 36: pc4h9o2 - species[36] = +5.15513163e-02 - 6.56568800e-05 * T + 3.39194580e-08 * T2 - - 6.80474424e-12 * T3; - } else { - // species 31: ch3o2 - species[31] = +7.90728626e-03 - 5.36492468e-06 * T + 1.24167401e-09 * T2 - - 9.56029320e-14 * T3; - // species 36: pc4h9o2 - species[36] = +2.15210910e-02 - 1.48981803e-05 * T + 3.49674213e-09 * T2 - - 2.71954244e-13 * T3; +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[55]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units + + // Compute conversion, see Eq 10 + for (int id = 0; id < 55; ++id) { + c[id] = x[id] * PORT; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 33: c2h3co - species[33] = +3.15273972e-02 - 6.00437870e-05 * T + 4.44501336e-08 * T2 - - 1.15188612e-11 * T3; - } else { - // species 33: c2h3co - species[33] = +7.91296900e-03 - 5.34396560e-06 * T + 1.23334629e-09 * T2 - - 9.47915924e-14 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 55; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[55]; // temporary storage + + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 55; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 34: c2h3cho - species[34] = +3.54321417e-02 - 5.89872648e-05 * T + 3.84300372e-08 * T2 - - 9.04576432e-12 * T3; - } else { - // species 34: c2h3cho - species[34] = +9.48963321e-03 - 6.58621058e-06 * T + 1.54883761e-09 * T2 - - 1.20634916e-13 * T3; - } + // call productionRate + productionRate(wdot, c, T); - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 35: c4h8ooh1-3o2 - species[35] = +7.04994620e-02 - 1.13395765e-04 * T + 7.27883253e-08 * T2 - - 1.71886184e-11 * T3; - } else { - // species 35: c4h8ooh1-3o2 - species[35] = +2.05474775e-02 - 1.43815270e-05 * T + 3.40084608e-09 * T2 - - 2.65897753e-13 * T3; + // convert to chemkin units + for (int id = 0; id < 55; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 37: c3h5-a - species[37] = +3.34559100e-02 - 5.06802054e-05 * T + 3.08597262e-08 * T2 - - 6.93033360e-12 * T3; - } else { - // species 37: c3h5-a - species[37] = +1.12695483e-02 - 7.67585728e-06 * T + 1.78217736e-09 * T2 - - 1.37567212e-13 * T3; - } +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[55]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 1.008000; // h + XW += x[1] * 2.016000; // h2 + XW += x[2] * 15.999000; // o + XW += x[3] * 31.998000; // o2 + XW += x[4] * 17.007000; // oh + XW += x[5] * 18.015000; // h2o + XW += x[6] * 28.010000; // co + XW += x[7] * 44.009000; // co2 + XW += x[8] * 15.035000; // ch3 + XW += x[9] * 16.043000; // ch4 + XW += x[10] * 33.006000; // ho2 + XW += x[11] * 34.014000; // h2o2 + XW += x[12] * 30.026000; // ch2o + XW += x[13] * 30.070000; // c2h6 + XW += x[14] * 28.054000; // c2h4 + XW += x[15] * 29.062000; // c2h5 + XW += x[16] * 26.038000; // c2h2 + XW += x[17] * 27.046000; // c2h3 + XW += x[18] * 42.037000; // ch2co + XW += x[19] * 41.029000; // hcco + XW += x[20] * 44.053000; // ch3cho + XW += x[21] * 40.065000; // c3h4-a + XW += x[22] * 42.081000; // c3h6 + XW += x[23] * 54.092000; // c4h6 + XW += x[24] * 43.089000; // nc3h7 + XW += x[25] * 55.100000; // c4h7 + XW += x[26] * 56.108000; // c4h8-1 + XW += x[27] * 57.072000; // ch3coch2 + XW += x[28] * 58.080000; // c2h5cho + XW += x[29] * 69.127000; // c5h9 + XW += x[30] * 70.135000; // c5h10-1 + XW += x[31] * 47.033000; // ch3o2 + XW += x[32] * 48.041000; // ch3o2h + XW += x[33] * 55.056000; // c2h3co + XW += x[34] * 56.064000; // c2h3cho + XW += x[35] * 121.112000; // c4h8ooh1-3o2 + XW += x[36] * 89.114000; // pc4h9o2 + XW += x[37] * 41.073000; // c3h5-a + XW += x[38] * 39.057000; // c3h3 + XW += x[39] * 104.105000; // nc4ket13 + XW += x[40] * 72.107000; // nc3h7cho + XW += x[41] * 71.099000; // c2h5coch2 + XW += x[42] * 85.126000; // nc3h7coch2 + XW += x[43] * 86.134000; // nc4h9cho + XW += x[44] * 85.126000; // nc4h9co + XW += x[45] * 100.205000; // nc7h16 + XW += x[46] * 131.195000; // c7h15o2-1 + XW += x[47] * 131.195000; // c7h15o2-2 + XW += x[48] * 131.195000; // c7h15o2-3 + XW += x[49] * 131.195000; // c7h15o2-4 + XW += x[50] * 131.195000; // c7h14ooh4-3 + XW += x[51] * 163.193000; // c7h14ooh1-3o2 + XW += x[52] * 114.188000; // c7h14o1-3 + XW += x[53] * 114.188000; // c7h14o2-4 + XW += x[54] * 28.014000; // n2 + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 39: nc4ket13 - species[39] = +5.86936745e-02 - 8.99211790e-05 * T + 5.49600390e-08 * T2 - - 1.24706148e-11 * T3; - } else { - // species 39: nc4ket13 - species[39] = +1.80940566e-02 - 1.26612646e-05 * T + 2.99358120e-09 * T2 - - 2.34030583e-13 * T3; + // Compute conversion, see Eq 11 + for (int id = 0; id < 55; ++id) { + c[id] = x[id] * ROW; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 41: c2h5coch2 - species[41] = +4.39486258e-02 - 5.94004842e-05 * T + 3.16485939e-08 * T2 - - 6.34395076e-12 * T3; - } else { - // species 41: c2h5coch2 - species[41] = +1.57866459e-02 - 1.10105837e-05 * T + 2.59761162e-09 * T2 - - 2.02765332e-13 * T3; - } + // convert to chemkin units + productionRate(wdot, c, T); - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 42: nc3h7coch2 - species[42] = +5.68162532e-02 - 7.98225562e-05 * T + 4.58014542e-08 * T2 - - 9.96884188e-12 * T3; - // species 50: c7h14ooh4-3 - species[50] = +9.25107196e-02 - 1.25071967e-04 * T + 6.53641170e-08 * T2 - - 1.25088159e-11 * T3; - } else { - // species 42: nc3h7coch2 - species[42] = +2.14093466e-02 - 1.47211923e-05 * T + 3.43970448e-09 * T2 - - 2.66685089e-13 * T3; - // species 50: c7h14ooh4-3 - species[50] = +3.27527893e-02 - 2.25983540e-05 * T + 5.29333947e-09 * T2 - - 4.11147780e-13 * T3; + // convert to chemkin units + for (int id = 0; id < 55; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 43: nc4h9cho - species[43] = +5.43541416e-02 - 6.42041302e-05 * T + 2.80732068e-08 * T2 - - 4.26755728e-12 * T3; - } else { - // species 43: nc4h9cho - species[43] = +2.25684519e-02 - 1.53526318e-05 * T + 3.56308107e-09 * T2 - - 2.75018222e-13 * T3; - } +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // h + kcharge[1] = 0; // h2 + kcharge[2] = 0; // o + kcharge[3] = 0; // o2 + kcharge[4] = 0; // oh + kcharge[5] = 0; // h2o + kcharge[6] = 0; // co + kcharge[7] = 0; // co2 + kcharge[8] = 0; // ch3 + kcharge[9] = 0; // ch4 + kcharge[10] = 0; // ho2 + kcharge[11] = 0; // h2o2 + kcharge[12] = 0; // ch2o + kcharge[13] = 0; // c2h6 + kcharge[14] = 0; // c2h4 + kcharge[15] = 0; // c2h5 + kcharge[16] = 0; // c2h2 + kcharge[17] = 0; // c2h3 + kcharge[18] = 0; // ch2co + kcharge[19] = 0; // hcco + kcharge[20] = 0; // ch3cho + kcharge[21] = 0; // c3h4-a + kcharge[22] = 0; // c3h6 + kcharge[23] = 0; // c4h6 + kcharge[24] = 0; // nc3h7 + kcharge[25] = 0; // c4h7 + kcharge[26] = 0; // c4h8-1 + kcharge[27] = 0; // ch3coch2 + kcharge[28] = 0; // c2h5cho + kcharge[29] = 0; // c5h9 + kcharge[30] = 0; // c5h10-1 + kcharge[31] = 0; // ch3o2 + kcharge[32] = 0; // ch3o2h + kcharge[33] = 0; // c2h3co + kcharge[34] = 0; // c2h3cho + kcharge[35] = 0; // c4h8ooh1-3o2 + kcharge[36] = 0; // pc4h9o2 + kcharge[37] = 0; // c3h5-a + kcharge[38] = 0; // c3h3 + kcharge[39] = 0; // nc4ket13 + kcharge[40] = 0; // nc3h7cho + kcharge[41] = 0; // c2h5coch2 + kcharge[42] = 0; // nc3h7coch2 + kcharge[43] = 0; // nc4h9cho + kcharge[44] = 0; // nc4h9co + kcharge[45] = 0; // nc7h16 + kcharge[46] = 0; // c7h15o2-1 + kcharge[47] = 0; // c7h15o2-2 + kcharge[48] = 0; // c7h15o2-3 + kcharge[49] = 0; // c7h15o2-4 + kcharge[50] = 0; // c7h14ooh4-3 + kcharge[51] = 0; // c7h14ooh1-3o2 + kcharge[52] = 0; // c7h14o1-3 + kcharge[53] = 0; // c7h14o2-4 + kcharge[54] = 0; // n2 +} - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 44: nc4h9co - species[44] = +4.93682376e-02 - 5.79766164e-05 * T + 2.52859144e-08 * T2 - - 3.87314869e-12 * T3; - } else { - // species 44: nc4h9co - species[44] = +2.07991920e-02 - 1.42357578e-05 * T + 3.31679925e-09 * T2 - - 2.56678875e-13 * T3; - } +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 52: c7h14o1-3 - species[52] = +1.00155088e-01 - 1.45987171e-04 * T + 8.38032810e-08 * T2 - - 1.76898278e-11 * T3; - } else { - // species 52: c7h14o1-3 - species[52] = +3.32510472e-02 - 2.28915530e-05 * T + 5.35366605e-09 * T2 - - 4.15364448e-13 * T3; - } + int kchrg[55]; + CKCHRG(kchrg); - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 53: c7h14o2-4 - species[53] = +1.01846577e-01 - 1.52009247e-04 * T + 8.89614060e-08 * T2 - - 1.89941748e-11 * T3; - } else { - // species 53: c7h14o2-4 - species[53] = +3.25585391e-02 - 2.23249812e-05 * T + 5.20720974e-09 * T2 - - 4.03252860e-13 * T3; + for (int id = 0; id < 55; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/isooctane_lu/mechanism.H b/Support/Mechanism/Models/isooctane_lu/mechanism.H index b4a0a14e0..e7e699c96 100644 --- a/Support/Mechanism/Models/isooctane_lu/mechanism.H +++ b/Support/Mechanism/Models/isooctane_lu/mechanism.H @@ -10725,1705 +10725,1115 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[143]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 143; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; // species with no change at a midpoint T // species 0: H - result += y[0] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 0.9920634920634921; + species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H2 - result += y[1] * - (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - - 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * - 0.4960317460317460; + species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + + 1.65394880e-12 * T3; // species 2: O - result += y[2] * - (+2.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - - 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * - 0.0625039064941559; + species[2] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + + 1.55627840e-12 * T3; // species 3: O2 - result += y[3] * - (+3.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + - 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * - 0.0312519532470779; + species[3] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - + 3.50742160e-12 * T3; // species 5: H2O - result += y[5] * - (+3.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + - 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * - 0.0555092978073827; + species[5] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - + 1.00263520e-11 * T3; // species 6: HO2 - result += y[6] * - (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * - 0.0302975216627280; + species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; // species 7: H2O2 - result += y[7] * - (+3.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - - 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * - 0.0293996589639560; + species[7] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + + 9.88606000e-12 * T3; // species 21: CH2 - result += y[21] * - (+3.76223700e+00 + 1.15981900e-03 * T + 2.48958500e-07 * T2 + - 8.80083600e-10 * T3 - 7.33243500e-13 * T4) * - 0.0712910814857061; + species[21] = +1.15981900e-03 + 4.97917000e-07 * T + 2.64025080e-09 * T2 - + 2.93297400e-12 * T3; // species 22: CH2(S) - result += y[22] * - (+3.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + - 2.49255100e-09 * T3 - 1.98126600e-12 * T4) * - 0.0712910814857061; + species[22] = -1.69908900e-04 + 2.05073800e-06 * T + 7.47765300e-09 * T2 - + 7.92506400e-12 * T3; // species 30: CH2CO - result += y[30] * - (+2.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - - 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * - 0.0237885672145967; + species[30] = +1.21187100e-02 - 4.69009200e-06 * T - 1.94000550e-08 * T2 + + 1.56225960e-11 * T3; // species 31: HCCO - result += y[31] * - (+5.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - - 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * - 0.0243730044602598; + species[31] = +4.45347800e-03 + 4.53656600e-07 * T - 4.44628500e-09 * T2 + + 9.00296800e-13 * T3; // species 47: C3H3 - result += y[47] * - (+4.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - - 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * - 0.0256036049875823; + species[47] = +1.10802800e-02 + 5.58664600e-07 * T - 1.64376360e-08 * T2 + + 7.79851600e-12 * T3; // species 48: C3H2 - result += y[48] * - (+3.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + - 4.26801900e-08 * T3 - 1.48215200e-11 * T4) * - 0.0262818996557071; + species[48] = +2.48257200e-02 - 9.18327400e-05 * T + 1.28040570e-07 * T2 - + 5.92860800e-11 * T3; // species 142: N2 - result += y[142] * - (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + - 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * - 0.0356964374955379; + species[142] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; } else { // species 1: H2 - result += y[1] * - (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - - 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * - 0.4960317460317460; + species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + + 6.33100800e-15 * T3; // species 2: O - result += y[2] * - (+2.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + - 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * - 0.0625039064941559; + species[2] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - + 1.74722080e-15 * T3; // species 3: O2 - result += y[3] * - (+3.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + - 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * - 0.0312519532470779; + species[3] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - + 4.54574000e-15 * T3; // species 5: H2O - result += y[5] * - (+2.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + - 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * - 0.0555092978073827; + species[5] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - + 2.55664720e-14 * T3; // species 6: HO2 - result += y[6] * - (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + - 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * - 0.0302975216627280; + species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; // species 7: H2O2 - result += y[7] * - (+4.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + - 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * - 0.0293996589639560; + species[7] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - + 5.72661600e-14 * T3; // species 21: CH2 - result += y[21] * - (+3.63640800e+00 + 1.93305700e-03 * T - 1.68701600e-07 * T2 - - 1.00989900e-10 * T3 + 1.80825600e-14 * T4) * - 0.0712910814857061; + species[21] = +1.93305700e-03 - 3.37403200e-07 * T - 3.02969700e-10 * T2 + + 7.23302400e-14 * T3; // species 22: CH2(S) - result += y[22] * - (+3.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - - 1.10467300e-10 * T3 + 2.02135000e-14 * T4) * - 0.0712910814857061; + species[22] = +2.06678800e-03 - 3.82823200e-07 * T - 3.31401900e-10 * T2 + + 8.08540000e-14 * T3; // species 30: CH2CO - result += y[30] * - (+6.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + - 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * - 0.0237885672145967; + species[30] = +5.80484000e-03 - 3.84190800e-06 * T + 8.38345500e-10 * T2 - + 5.83547200e-14 * T3; // species 31: HCCO - result += y[31] * - (+6.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - - 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * - 0.0243730044602598; + species[31] = +2.00040000e-03 - 4.05521400e-07 * T - 3.12339600e-10 * T2 + + 7.86066000e-14 * T3; // species 47: C3H3 - result += y[47] * - (+8.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - - 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * - 0.0256036049875823; + species[47] = +4.35719500e-03 - 8.21813400e-07 * T - 7.10616900e-10 * T2 + + 1.75060800e-13 * T3; // species 48: C3H2 - result += y[48] * - (+7.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - - 6.45559900e-11 * T3 + 1.66388700e-14 * T4) * - 0.0262818996557071; + species[48] = +2.74874900e-03 - 8.74188600e-07 * T - 1.93667970e-10 * T2 + + 6.65554800e-14 * T3; // species 142: N2 - result += y[142] * - (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + - 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * - 0.0356964374955379; + species[142] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; } // species with midpoint at T=1710 kelvin if (T < 1710) { // species 4: OH - result += y[4] * - (+3.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + - 3.64407494e-10 * T3 - 1.00195479e-13 * T4) * - 0.0587993179279120; + species[4] = +3.19255801e-04 - 6.16585434e-07 * T + 1.09322248e-09 * T2 - + 4.00781916e-13 * T3; } else { // species 4: OH - result += y[4] * - (+2.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + - 1.93750704e-11 * T3 - 3.15759847e-16 * T4) * - 0.0587993179279120; + species[4] = +1.02994334e-03 - 4.65332954e-07 * T + 5.81252112e-11 * T2 - + 1.26303939e-15 * T3; } // species with midpoint at T=1429 kelvin if (T < 1429) { // species 8: CO - result += y[8] * - (+3.19036352e+00 + 8.94419972e-04 * T - 3.24927563e-08 * T2 - - 1.04599967e-10 * T3 + 2.41965693e-14 * T4) * - 0.0357015351660121; + species[8] = +8.94419972e-04 - 6.49855126e-08 * T - 3.13799901e-10 * T2 + + 9.67862772e-14 * T3; } else { // species 8: CO - result += y[8] * - (+3.11216890e+00 + 1.15948283e-03 * T - 3.38480362e-07 * T2 + - 4.41403098e-11 * T3 - 2.12862228e-15 * T4) * - 0.0357015351660121; + species[8] = +1.15948283e-03 - 6.76960724e-07 * T + 1.32420929e-10 * T2 - + 8.51448912e-15 * T3; } // species with midpoint at T=1380 kelvin if (T < 1380) { // species 9: CO2 - result += y[9] * - (+2.57930490e+00 + 8.24684987e-03 * T - 6.42716047e-06 * T2 + - 2.54637024e-09 * T3 - 4.12030443e-13 * T4) * - 0.0227226249176305; + species[9] = +8.24684987e-03 - 1.28543209e-05 * T + 7.63911072e-09 * T2 - + 1.64812177e-12 * T3; // species 49: C3H5O - result += y[49] * - (+1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + - 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * - 0.0175217269414073; + species[49] = +3.05579837e-02 - 3.61260552e-05 * T + 1.45845010e-08 * T2 - + 1.67941825e-12 * T3; } else { // species 9: CO2 - result += y[9] * - (+5.18953018e+00 + 2.06006476e-03 * T - 7.33575324e-07 * T2 + - 1.17004374e-10 * T3 - 6.91729215e-15 * T4) * - 0.0227226249176305; + species[9] = +2.06006476e-03 - 1.46715065e-06 * T + 3.51013122e-10 * T2 - + 2.76691686e-14 * T3; // species 49: C3H5O - result += y[49] * - (+1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + - 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * - 0.0175217269414073; + species[49] = +1.14983720e-02 - 7.69291318e-06 * T + 1.76673104e-09 * T2 - + 1.35423169e-13 * T3; } // species with midpoint at T=1486 kelvin if (T < 1486) { // species 10: CH2O - result += y[10] * - (+3.00754197e+00 + 3.04729496e-03 * T + 5.25109246e-06 * T2 - - 5.12019281e-09 * T3 + 1.27133795e-12 * T4) * - 0.0333044694598015; + species[10] = +3.04729496e-03 + 1.05021849e-05 * T - 1.53605784e-08 * T2 + + 5.08535180e-12 * T3; } else { // species 10: CH2O - result += y[10] * - (+4.02068394e+00 + 5.09903417e-03 * T - 1.76430480e-06 * T2 + - 2.76025879e-10 * T3 - 1.60998042e-14 * T4) * - 0.0333044694598015; + species[10] = +5.09903417e-03 - 3.52860960e-06 * T + 8.28077637e-10 * T2 - + 6.43992168e-14 * T3; } // species with midpoint at T=1690 kelvin if (T < 1690) { // species 11: HCO - result += y[11] * - (+3.81049965e+00 + 8.13269825e-04 * T + 3.13164701e-06 * T2 - - 2.39478268e-09 * T3 + 5.06894554e-13 * T4) * - 0.0344613688055690; + species[11] = +8.13269825e-04 + 6.26329402e-06 * T - 7.18434804e-09 * T2 + + 2.02757822e-12 * T3; // species 14: OCHO - result += y[14] * - (+1.35213452e+00 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + - 3.73679840e-09 * T3 - 4.81014498e-13 * T4) * - 0.0222138303307639; + species[14] = +1.50082004e-02 - 2.19792282e-05 * T + 1.12103952e-08 * T2 - + 1.92405799e-12 * T3; } else { // species 11: HCO - result += y[11] * - (+3.44148164e+00 + 3.52157719e-03 * T - 1.24136118e-06 * T2 + - 1.97328644e-10 * T3 - 1.16538616e-14 * T4) * - 0.0344613688055690; + species[11] = +3.52157719e-03 - 2.48272236e-06 * T + 5.91985932e-10 * T2 - + 4.66154464e-14 * T3; // species 14: OCHO - result += y[14] * - (+6.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + - 2.36429200e-10 * T3 - 1.44167651e-14 * T4) * - 0.0222138303307639; + species[14] = +3.75602932e-03 - 2.84020704e-06 * T + 7.09287600e-10 * T2 - + 5.76670604e-14 * T3; } // species with midpoint at T=1378 kelvin if (T < 1378) { // species 12: HO2CHO - result += y[12] * - (+2.42464726e+00 + 2.19706380e-02 * T - 1.68705546e-05 * T2 + - 6.25612194e-09 * T3 - 9.11645843e-13 * T4) * - 0.0161227911776087; + species[12] = +2.19706380e-02 - 3.37411092e-05 * T + 1.87683658e-08 * T2 - + 3.64658337e-12 * T3; // species 79: BC5H11 - result += y[79] * - (+2.35820469e+00 + 4.30754444e-02 * T - 1.43015489e-05 * T2 - - 1.04411703e-09 * T3 + 1.06104659e-12 * T4) * - 0.0140561966743039; + species[79] = +4.30754444e-02 - 2.86030978e-05 * T - 3.13235109e-09 * T2 + + 4.24418636e-12 * T3; } else { // species 12: HO2CHO - result += y[12] * - (+9.87503878e+00 + 4.64663708e-03 * T - 1.67230522e-06 * T2 + - 2.68624413e-10 * T3 - 1.59595232e-14 * T4) * - 0.0161227911776087; + species[12] = +4.64663708e-03 - 3.34461044e-06 * T + 8.05873239e-10 * T2 - + 6.38380928e-14 * T3; // species 79: BC5H11 - result += y[79] * - (+1.38978149e+01 + 2.54963909e-02 * T - 8.78132157e-06 * T2 + - 1.36944491e-09 * T3 - 7.96929021e-14 * T4) * - 0.0140561966743039; + species[79] = +2.54963909e-02 - 1.75626431e-05 * T + 4.10833473e-09 * T2 - + 3.18771608e-13 * T3; } // species with midpoint at T=1368 kelvin if (T < 1368) { // species 13: O2CHO - result += y[13] * - (+3.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + - 1.01716726e-09 * T3 - 2.87487602e-14 * T4) * - 0.0163891438311263; + species[13] = +1.06002279e-02 - 1.05142670e-05 * T + 3.05150178e-09 * T2 - + 1.14995041e-13 * T3; } else { // species 13: O2CHO - result += y[13] * - (+7.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + - 2.59706693e-10 * T3 - 1.52964699e-14 * T4) * - 0.0163891438311263; + species[13] = +4.63312951e-03 - 3.27387990e-06 * T + 7.79120079e-10 * T2 - + 6.11858796e-14 * T3; } // species with midpoint at T=1399 kelvin if (T < 1399) { // species 15: CH2OH - result += y[15] * - (+3.05674228e+00 + 1.19335634e-02 * T - 8.72501303e-06 * T2 + - 3.82781054e-09 * T3 - 7.22887951e-13 * T4) * - 0.0322227234645872; + species[15] = +1.19335634e-02 - 1.74500261e-05 * T + 1.14834316e-08 * T2 - + 2.89155180e-12 * T3; } else { // species 15: CH2OH - result += y[15] * - (+5.41875913e+00 + 5.66185244e-03 * T - 1.87471136e-06 * T2 + - 2.84441938e-10 * T3 - 1.62299798e-14 * T4) * - 0.0322227234645872; + species[15] = +5.66185244e-03 - 3.74942272e-06 * T + 8.53325814e-10 * T2 - + 6.49199192e-14 * T3; } // species with midpoint at T=1509 kelvin if (T < 1509) { // species 16: CH3O - result += y[16] * - (+2.23058023e+00 + 8.53178586e-03 * T + 1.02166624e-06 * T2 - - 3.41046916e-09 * T3 + 9.94691038e-13 * T4) * - 0.0322227234645872; + species[16] = +8.53178586e-03 + 2.04333248e-06 * T - 1.02314075e-08 * T2 + + 3.97876415e-12 * T3; } else { // species 16: CH3O - result += y[16] * - (+4.64787019e+00 + 6.90830683e-03 * T - 2.34404776e-06 * T2 + - 3.61994570e-10 * T3 - 2.09253541e-14 * T4) * - 0.0322227234645872; + species[16] = +6.90830683e-03 - 4.68809552e-06 * T + 1.08598371e-09 * T2 - + 8.37014164e-14 * T3; } // species with midpoint at T=1367 kelvin if (T < 1367) { // species 17: CH3O2H - result += y[17] * - (+2.83880024e+00 + 1.86096249e-02 * T - 8.48165412e-06 * T2 + - 1.00387451e-09 * T3 + 1.71612429e-13 * T4) * - 0.0208155533814866; + species[17] = +1.86096249e-02 - 1.69633082e-05 * T + 3.01162353e-09 * T2 + + 6.86449716e-13 * T3; } else { // species 17: CH3O2H - result += y[17] * - (+8.80409289e+00 + 8.09427218e-03 * T - 2.85843274e-06 * T2 + - 4.53369754e-10 * T3 - 2.66980707e-14 * T4) * - 0.0208155533814866; + species[17] = +8.09427218e-03 - 5.71686548e-06 * T + 1.36010926e-09 * T2 - + 1.06792283e-13 * T3; } // species with midpoint at T=1365 kelvin if (T < 1365) { // species 18: CH3O2 - result += y[18] * - (+3.80497590e+00 + 9.80784660e-03 * T - 3.90940624e-07 * T2 - - 2.23072602e-09 * T3 + 6.43310820e-13 * T4) * - 0.0212616673399528; + species[18] = +9.80784660e-03 - 7.81881248e-07 * T - 6.69217806e-09 * T2 + + 2.57324328e-12 * T3; } else { // species 18: CH3O2 - result += y[18] * - (+6.34718801e+00 + 7.92089358e-03 * T - 2.76601913e-06 * T2 + - 4.35360631e-10 * T3 - 2.54984762e-14 * T4) * - 0.0212616673399528; + species[18] = +7.92089358e-03 - 5.53203826e-06 * T + 1.30608189e-09 * T2 - + 1.01993905e-13 * T3; } // species with midpoint at T=1462 kelvin if (T < 1462) { // species 19: CH4 - result += y[19] * - (+3.72113020e+00 - 2.50293289e-03 * T + 1.90246534e-05 * T2 - - 1.46871253e-08 * T3 + 3.43791152e-12 * T4) * - 0.0623324814560868; + species[19] = -2.50293289e-03 + 3.80493068e-05 * T - 4.40613759e-08 * T2 + + 1.37516461e-11 * T3; // species 86: CC5H9O-B - result += y[86] * - (+3.19377260e+00 + 4.36720049e-02 * T - 6.98357532e-06 * T2 - - 1.04919571e-08 * T3 + 3.89181602e-12 * T4) * - 0.0117472922491366; + species[86] = +4.36720049e-02 - 1.39671506e-05 * T - 3.14758713e-08 * T2 + + 1.55672641e-11 * T3; } else { // species 19: CH4 - result += y[19] * - (+4.09617653e+00 + 7.44330845e-03 * T - 2.63871900e-06 * T2 + - 4.19577604e-10 * T3 - 2.47508050e-14 * T4) * - 0.0623324814560868; + species[19] = +7.44330845e-03 - 5.27743800e-06 * T + 1.25873281e-09 * T2 - + 9.90032200e-14 * T3; // species 86: CC5H9O-B - result += y[86] * - (+2.16481795e+01 + 1.80406173e-02 * T - 6.50182738e-06 * T2 + - 1.04533712e-09 * T3 - 6.21435998e-14 * T4) * - 0.0117472922491366; + species[86] = +1.80406173e-02 - 1.30036548e-05 * T + 3.13601136e-09 * T2 - + 2.48574399e-13 * T3; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 20: CH3 - result += y[20] * - (+3.43858162e+00 + 4.07752664e-03 * T + 3.19830994e-07 * T2 - - 9.47669390e-10 * T3 + 2.21828166e-13 * T4) * - 0.0665114732291320; + species[20] = +4.07752664e-03 + 6.39661988e-07 * T - 2.84300817e-09 * T2 + + 8.87312664e-13 * T3; // species 67: TC3H6CHO - result += y[67] * - (+1.87052762e+00 + 4.14869677e-02 * T - 2.66815701e-05 * T2 + - 9.01531610e-09 * T3 - 1.27870633e-12 * T4) * - 0.0140648954275025; + species[67] = +4.14869677e-02 - 5.33631402e-05 * T + 2.70459483e-08 * T2 - + 5.11482532e-12 * T3; // species 88: BC6H12 - result += y[88] * - (+6.61236759e-03 + 6.41016647e-02 * T - 3.85052017e-05 * T2 + - 1.17598218e-08 * T3 - 1.46218293e-12 * T4) * - 0.0118818469142844; + species[88] = +6.41016647e-02 - 7.70104034e-05 * T + 3.52794654e-08 * T2 - + 5.84873172e-12 * T3; // species 90: C5H10-2 - result += y[90] * - (-5.41560551e-01 + 5.39629918e-02 * T - 3.23508738e-05 * T2 + - 9.77416037e-09 * T3 - 1.18534668e-12 * T4) * - 0.0142582162971412; + species[90] = +5.39629918e-02 - 6.47017476e-05 * T + 2.93224811e-08 * T2 - + 4.74138672e-12 * T3; // species 91: IC4H7-I1 - result += y[91] * - (+1.87632434e+00 + 3.54486107e-02 * T - 2.13104949e-05 * T2 + - 6.73400492e-09 * T3 - 9.03166339e-13 * T4) * - 0.0181488203266788; + species[91] = +3.54486107e-02 - 4.26209898e-05 * T + 2.02020148e-08 * T2 - + 3.61266536e-12 * T3; // species 96: YC7H13-Y2 - result += y[96] * - (-3.06783292e-01 + 7.20691145e-02 * T - 4.20233916e-05 * T2 + - 1.20050088e-08 * T3 - 1.32605214e-12 * T4) * - 0.0102900772784804; + species[96] = +7.20691145e-02 - 8.40467832e-05 * T + 3.60150264e-08 * T2 - + 5.30420856e-12 * T3; // species 122: AC8H16OOH-C - result += y[122] * - (+1.37822561e+00 + 1.01363546e-01 * T - 6.53502993e-05 * T2 + - 2.12486815e-08 * T3 - 2.79452649e-12 * T4) * - 0.0068860090068998; + species[122] = +1.01363546e-01 - 1.30700599e-04 * T + 6.37460445e-08 * T2 - + 1.11781060e-11 * T3; // species 126: DC8H16OOH-C - result += y[126] * - (+1.37822561e+00 + 1.01363546e-01 * T - 6.53502993e-05 * T2 + - 2.12486815e-08 * T3 - 2.79452649e-12 * T4) * - 0.0068860090068998; + species[126] = +1.01363546e-01 - 1.30700599e-04 * T + 6.37460445e-08 * T2 - + 1.11781060e-11 * T3; } else { // species 20: CH3 - result += y[20] * - (+3.51281376e+00 + 5.11412613e-03 * T - 1.67632050e-06 * T2 + - 2.52495174e-10 * T3 - 1.43302923e-14 * T4) * - 0.0665114732291320; + species[20] = +5.11412613e-03 - 3.35264100e-06 * T + 7.57485522e-10 * T2 - + 5.73211692e-14 * T3; // species 67: TC3H6CHO - result += y[67] * - (+1.31013047e+01 + 1.66391865e-02 * T - 5.68457623e-06 * T2 + - 8.81808351e-10 * T3 - 5.11290161e-14 * T4) * - 0.0140648954275025; + species[67] = +1.66391865e-02 - 1.13691525e-05 * T + 2.64542505e-09 * T2 - + 2.04516064e-13 * T3; // species 88: BC6H12 - result += y[88] * - (+1.73194968e+01 + 2.73143455e-02 * T - 9.32825404e-06 * T2 + - 1.44663699e-09 * T3 - 8.38619242e-14 * T4) * - 0.0118818469142844; + species[88] = +2.73143455e-02 - 1.86565081e-05 * T + 4.33991097e-09 * T2 - + 3.35447697e-13 * T3; // species 90: C5H10-2 - result += y[90] * - (+1.41109267e+01 + 2.28348272e-02 * T - 7.78626835e-06 * T2 + - 1.20627491e-09 * T3 - 6.98795983e-14 * T4) * - 0.0142582162971412; + species[90] = +2.28348272e-02 - 1.55725367e-05 * T + 3.61882473e-09 * T2 - + 2.79518393e-13 * T3; // species 91: IC4H7-I1 - result += y[91] * - (+1.10957600e+01 + 1.57810049e-02 * T - 5.38419615e-06 * T2 + - 8.34360121e-10 * T3 - 4.83401481e-14 * T4) * - 0.0181488203266788; + species[91] = +1.57810049e-02 - 1.07683923e-05 * T + 2.50308036e-09 * T2 - + 1.93360592e-13 * T3; // species 96: YC7H13-Y2 - result += y[96] * - (+1.96153468e+01 + 3.07074105e-02 * T - 1.05530468e-05 * T2 + - 1.64345959e-09 * T3 - 9.55499728e-14 * T4) * - 0.0102900772784804; + species[96] = +3.07074105e-02 - 2.11060936e-05 * T + 4.93037877e-09 * T2 - + 3.82199891e-13 * T3; // species 122: AC8H16OOH-C - result += y[122] * - (+3.07262781e+01 + 3.73278652e-02 * T - 1.29171084e-05 * T2 + - 2.02116922e-09 * T3 - 1.17905143e-13 * T4) * - 0.0068860090068998; + species[122] = +3.73278652e-02 - 2.58342168e-05 * T + 6.06350766e-09 * T2 - + 4.71620572e-13 * T3; // species 126: DC8H16OOH-C - result += y[126] * - (+3.07262781e+01 + 3.73278652e-02 * T - 1.29171084e-05 * T2 + - 2.02116922e-09 * T3 - 1.17905143e-13 * T4) * - 0.0068860090068998; + species[126] = +3.73278652e-02 - 2.58342168e-05 * T + 6.06350766e-09 * T2 - + 4.71620572e-13 * T3; } // species with midpoint at T=1383 kelvin if (T < 1383) { // species 23: C2H6 - result += y[23] * - (+4.78623203e-02 + 2.40569127e-02 * T - 1.15155912e-05 * T2 + - 2.48666238e-09 * T3 - 1.78343944e-13 * T4) * - 0.0332557366145660; + species[23] = +2.40569127e-02 - 2.30311824e-05 * T + 7.45998714e-09 * T2 - + 7.13375776e-13 * T3; } else { // species 23: C2H6 - result += y[23] * - (+6.05972630e+00 + 1.30382837e-02 * T - 4.48103942e-06 * T2 + - 6.97762095e-10 * T3 - 4.05606353e-14 * T4) * - 0.0332557366145660; + species[23] = +1.30382837e-02 - 8.96207884e-06 * T + 2.09328628e-09 * T2 - + 1.62242541e-13 * T3; } // species with midpoint at T=1387 kelvin if (T < 1387) { // species 24: C2H5 - result += y[24] * - (+1.32730217e+00 + 1.76656753e-02 * T - 6.14926558e-06 * T2 - - 3.01143466e-10 * T3 + 4.38617775e-13 * T4) * - 0.0344091941366733; + species[24] = +1.76656753e-02 - 1.22985312e-05 * T - 9.03430398e-10 * T2 + + 1.75447110e-12 * T3; // species 33: C2H5O2 - result += y[33] * - (+2.58630333e+00 + 2.61836362e-02 * T - 1.68306193e-05 * T2 + - 6.08749295e-09 * T3 - 9.57302040e-13 * T4) * - 0.0163773337700622; + species[33] = +2.61836362e-02 - 3.36612386e-05 * T + 1.82624788e-08 * T2 - + 3.82920816e-12 * T3; // species 61: IC4H9O2 - result += y[61] * - (+1.21434293e+00 + 5.45388311e-02 * T - 3.67001593e-05 * T2 + - 1.34131042e-08 * T3 - 2.11741793e-12 * T4) * - 0.0112215813452432; + species[61] = +5.45388311e-02 - 7.34003186e-05 * T + 4.02393126e-08 * T2 - + 8.46967172e-12 * T3; // species 69: IC4KETII - result += y[69] * - (+1.15501614e+00 + 6.10622345e-02 * T - 4.49711323e-05 * T2 + - 1.70514654e-08 * T3 - 2.65948602e-12 * T4) * - 0.0096056865664473; + species[69] = +6.10622345e-02 - 8.99422646e-05 * T + 5.11543962e-08 * T2 - + 1.06379441e-11 * T3; } else { // species 24: C2H5 - result += y[24] * - (+5.88784390e+00 + 1.03076793e-02 * T - 3.46844396e-06 * T2 + - 5.32499257e-10 * T3 - 3.06512651e-14 * T4) * - 0.0344091941366733; + species[24] = +1.03076793e-02 - 6.93688792e-06 * T + 1.59749777e-09 * T2 - + 1.22605060e-13 * T3; // species 33: C2H5O2 - result += y[33] * - (+8.77641329e+00 + 1.18767163e-02 * T - 3.87683050e-06 * T2 + - 5.83210754e-10 * T3 - 3.31006724e-14 * T4) * - 0.0163773337700622; + species[33] = +1.18767163e-02 - 7.75366100e-06 * T + 1.74963226e-09 * T2 - + 1.32402690e-13 * T3; // species 61: IC4H9O2 - result += y[61] * - (+1.59741221e+01 + 2.13534740e-02 * T - 7.39001105e-06 * T2 + - 1.15624411e-09 * T3 - 6.74408046e-14 * T4) * - 0.0112215813452432; + species[61] = +2.13534740e-02 - 1.47800221e-05 * T + 3.46873233e-09 * T2 - + 2.69763218e-13 * T3; // species 69: IC4KETII - result += y[69] * - (+1.95143059e+01 + 1.82377395e-02 * T - 6.38908606e-06 * T2 + - 1.00801571e-09 * T3 - 5.91440350e-14 * T4) * - 0.0096056865664473; + species[69] = +1.82377395e-02 - 1.27781721e-05 * T + 3.02404713e-09 * T2 - + 2.36576140e-13 * T3; } // species with midpoint at T=1395 kelvin if (T < 1395) { // species 25: C2H4 - result += y[25] * - (+2.33879687e-01 + 1.96334647e-02 * T - 1.16833214e-05 * T2 + - 3.64246453e-09 * T3 - 4.77442715e-13 * T4) * - 0.0356455407428531; + species[25] = +1.96334647e-02 - 2.33666428e-05 * T + 1.09273936e-08 * T2 - + 1.90977086e-12 * T3; // species 26: C2H3 - result += y[26] * - (+1.25329724e+00 + 1.56258370e-02 * T - 1.07803879e-05 * T2 + - 4.18054634e-09 * T3 - 7.01360362e-13 * T4) * - 0.0369740442209569; + species[26] = +1.56258370e-02 - 2.15607758e-05 * T + 1.25416390e-08 * T2 - + 2.80544145e-12 * T3; // species 85: AC5H9O-C - result += y[85] * - (-1.71420068e+00 + 6.90797467e-02 * T - 5.47098033e-05 * T2 + - 2.21062909e-08 * T3 - 3.58067814e-12 * T4) * - 0.0117472922491366; + species[85] = +6.90797467e-02 - 1.09419607e-04 * T + 6.63188727e-08 * T2 - + 1.43227126e-11 * T3; // species 99: ACC6H10 - result += y[99] * - (-7.62523956e-01 + 6.76164058e-02 * T - 5.21691523e-05 * T2 + - 2.17987069e-08 * T3 - 3.79061510e-12 * T4) * - 0.0121734472767998; + species[99] = +6.76164058e-02 - 1.04338305e-04 * T + 6.53961207e-08 * T2 - + 1.51624604e-11 * T3; // species 123: BC8H16OOH-A - result += y[123] * - (-3.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + - 4.32557714e-08 * T3 - 7.44990097e-12 * T4) * - 0.0068860090068998; + species[123] = +1.26635635e-01 - 2.04853418e-04 * T + 1.29767314e-07 * T2 - + 2.97996039e-11 * T3; // species 124: BC8H16OOH-D - result += y[124] * - (-3.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + - 4.32557714e-08 * T3 - 7.44990097e-12 * T4) * - 0.0068860090068998; + species[124] = +1.26635635e-01 - 2.04853418e-04 * T + 1.29767314e-07 * T2 - + 2.97996039e-11 * T3; // species 139: IC8KETDB - result += y[139] * - (-2.64616572e+00 + 1.26354081e-01 * T - 1.00157081e-04 * T2 + - 4.07840374e-08 * T3 - 6.73818789e-12 * T4) * - 0.0062416907491901; + species[139] = +1.26354081e-01 - 2.00314162e-04 * T + 1.22352112e-07 * T2 - + 2.69527516e-11 * T3; } else { // species 25: C2H4 - result += y[25] * - (+5.22176372e+00 + 8.96137303e-03 * T - 3.04868886e-06 * T2 + - 4.71465524e-10 * T3 - 2.72739592e-14 * T4) * - 0.0356455407428531; + species[25] = +8.96137303e-03 - 6.09737772e-06 * T + 1.41439657e-09 * T2 - + 1.09095837e-13 * T3; // species 26: C2H3 - result += y[26] * - (+5.07331248e+00 + 6.58316278e-03 * T - 2.23762924e-06 * T2 + - 3.45803379e-10 * T3 - 1.99940490e-14 * T4) * - 0.0369740442209569; + species[26] = +6.58316278e-03 - 4.47525848e-06 * T + 1.03741014e-09 * T2 - + 7.99761960e-14 * T3; // species 85: AC5H9O-C - result += y[85] * - (+1.85587275e+01 + 1.84066669e-02 * T - 6.13501346e-06 * T2 + - 9.37166339e-10 * T3 - 5.37971701e-14 * T4) * - 0.0117472922491366; + species[85] = +1.84066669e-02 - 1.22700269e-05 * T + 2.81149902e-09 * T2 - + 2.15188680e-13 * T3; // species 99: ACC6H10 - result += y[99] * - (+1.71179863e+01 + 2.28897637e-02 * T - 7.81690438e-06 * T2 + - 1.21213325e-09 * T3 - 7.02598741e-14 * T4) * - 0.0121734472767998; + species[99] = +2.28897637e-02 - 1.56338088e-05 * T + 3.63639975e-09 * T2 - + 2.81039496e-13 * T3; // species 123: BC8H16OOH-A - result += y[123] * - (+3.29649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + - 1.92175602e-09 * T3 - 1.12143669e-13 * T4) * - 0.0068860090068998; + species[123] = +3.54521526e-02 - 2.45521394e-05 * T + 5.76526806e-09 * T2 - + 4.48574676e-13 * T3; // species 124: BC8H16OOH-D - result += y[124] * - (+3.29649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + - 1.92175602e-09 * T3 - 1.12143669e-13 * T4) * - 0.0068860090068998; + species[124] = +3.54521526e-02 - 2.45521394e-05 * T + 5.76526806e-09 * T2 - + 4.48574676e-13 * T3; // species 139: IC8KETDB - result += y[139] * - (+3.47542216e+01 + 3.41135713e-02 * T - 1.18569613e-05 * T2 + - 1.86098174e-09 * T3 - 1.08799437e-13 * T4) * - 0.0062416907491901; + species[139] = +3.41135713e-02 - 2.37139226e-05 * T + 5.58294522e-09 * T2 - + 4.35197748e-13 * T3; } // species with midpoint at T=1407 kelvin if (T < 1407) { // species 27: C2H2 - result += y[27] * - (+2.06742667e+00 + 1.46568506e-02 * T - 1.52947063e-05 * T2 + - 8.30965761e-09 * T3 - 1.72932175e-12 * T4) * - 0.0384054074813734; + species[27] = +1.46568506e-02 - 3.05894126e-05 * T + 2.49289728e-08 * T2 - + 6.91728700e-12 * T3; // species 50: C3H6OOH2-1 - result += y[50] * - (+2.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + - 1.72381453e-08 * T3 - 3.07968979e-12 * T4) * - 0.0133178845872122; + species[50] = +4.69220394e-02 - 7.80561662e-05 * T + 5.17144359e-08 * T2 - + 1.23187592e-11 * T3; } else { // species 27: C2H2 - result += y[27] * - (+4.98265164e+00 + 4.25992930e-03 * T - 1.37483523e-06 * T2 + - 2.04717964e-10 * T3 - 1.15191740e-14 * T4) * - 0.0384054074813734; + species[27] = +4.25992930e-03 - 2.74967046e-06 * T + 6.14153892e-10 * T2 - + 4.60766960e-14 * T3; // species 50: C3H6OOH2-1 - result += y[50] * - (+1.42163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + - 7.29133134e-10 * T3 - 4.17761973e-14 * T4) * - 0.0133178845872122; + species[50] = +1.43382450e-02 - 9.56008954e-06 * T + 2.18739940e-09 * T2 - + 1.67104789e-13 * T3; } // species with midpoint at T=1377 kelvin if (T < 1377) { // species 28: CH3CHO - result += y[28] * - (+1.77060035e+00 + 1.84475161e-02 * T - 7.24138162e-06 * T2 + - 2.34364561e-10 * T3 + 3.35543891e-13 * T4) * - 0.0226999296302181; + species[28] = +1.84475161e-02 - 1.44827632e-05 * T + 7.03093683e-10 * T2 + + 1.34217556e-12 * T3; } else { // species 28: CH3CHO - result += y[28] * - (+6.98518866e+00 + 9.67897787e-03 * T - 3.31841954e-06 * T2 + - 5.16025901e-10 * T3 - 2.99725903e-14 * T4) * - 0.0226999296302181; + species[28] = +9.67897787e-03 - 6.63683908e-06 * T + 1.54807770e-09 * T2 - + 1.19890361e-13 * T3; } // species with midpoint at T=1371 kelvin if (T < 1371) { // species 29: CH3CO - result += y[29] * - (+2.52884150e+00 + 1.37152173e-02 * T - 4.28607476e-06 * T2 - - 7.71684278e-10 * T3 + 4.83836380e-13 * T4) * - 0.0232315019165989; + species[29] = +1.37152173e-02 - 8.57214952e-06 * T - 2.31505283e-09 * T2 + + 1.93534552e-12 * T3; // species 53: C3KET21 - result += y[53] * - (+4.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + - 4.70695431e-09 * T3 - 3.69753807e-13 * T4) * - 0.0111014898199338; + species[53] = +3.57076837e-02 - 3.89424108e-05 * T + 1.41208629e-08 * T2 - + 1.47901523e-12 * T3; } else { // species 29: CH3CO - result += y[29] * - (+6.56682466e+00 + 7.55308669e-03 * T - 2.59966784e-06 * T2 + - 4.05334994e-10 * T3 - 2.35876164e-14 * T4) * - 0.0232315019165989; + species[29] = +7.55308669e-03 - 5.19933568e-06 * T + 1.21600498e-09 * T2 - + 9.43504656e-14 * T3; // species 53: C3KET21 - result += y[53] * - (+1.56377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + - 8.07076119e-10 * T3 - 4.75295650e-14 * T4) * - 0.0111014898199338; + species[53] = +1.44059342e-02 - 1.01761616e-05 * T + 2.42122836e-09 * T2 - + 1.90118260e-13 * T3; } // species with midpoint at T=1393 kelvin if (T < 1393) { // species 32: C2H5O - result += y[32] * - (+2.87429022e-01 + 2.86500918e-02 * T - 1.83857008e-05 * T2 + - 6.03096179e-09 * T3 - 8.04562643e-13 * T4) * - 0.0221921395441735; + species[32] = +2.86500918e-02 - 3.67714016e-05 * T + 1.80928854e-08 * T2 - + 3.21825057e-12 * T3; // species 37: C2H3CHO - result += y[37] * - (+2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + - 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * - 0.0178367579908676; + species[37] = +3.54321417e-02 - 5.89872648e-05 * T + 3.84300372e-08 * T2 - + 9.04576432e-12 * T3; // species 59: IC4H7 - result += y[59] * - (-7.20881697e-04 + 4.36495730e-02 * T - 3.16385877e-05 * T2 + - 1.23984983e-08 * T3 - 2.04378360e-12 * T4) * - 0.0181488203266788; + species[59] = +4.36495730e-02 - 6.32771754e-05 * T + 3.71954949e-08 * T2 - + 8.17513440e-12 * T3; // species 82: CC5H10 - result += y[82] * - (-1.83685605e+00 + 6.07709466e-02 * T - 4.21592576e-05 * T2 + - 1.56103972e-08 * T3 - 2.43142766e-12 * T4) * - 0.0142582162971412; + species[82] = +6.07709466e-02 - 8.43185152e-05 * T + 4.68311916e-08 * T2 - + 9.72571064e-12 * T3; // species 89: CC6H12 - result += y[89] * - (-1.31890347e+00 + 6.85974519e-02 * T - 4.39881674e-05 * T2 + - 1.47291905e-08 * T3 - 2.05794505e-12 * T4) * - 0.0118818469142844; + species[89] = +6.85974519e-02 - 8.79763348e-05 * T + 4.41875715e-08 * T2 - + 8.23178020e-12 * T3; // species 104: NEOC5H10OOH - result += y[104] * - (-6.05220938e-01 + 7.95912576e-02 * T - 6.23765713e-05 * T2 + - 2.53893962e-08 * T3 - 4.22581104e-12 * T4) * - 0.0096954654308180; + species[104] = +7.95912576e-02 - 1.24753143e-04 * T + 7.61681886e-08 * T2 - + 1.69032442e-11 * T3; // species 109: BC8H17 - result += y[109] * - (-3.09104262e+00 + 1.02318896e-01 * T - 6.84858873e-05 * T2 + - 2.30183940e-08 * T3 - 3.07013080e-12 * T4) * - 0.0088320497421041; + species[109] = +1.02318896e-01 - 1.36971775e-04 * T + 6.90551820e-08 * T2 - + 1.22805232e-11 * T3; // species 114: AC8H17O2 - result += y[114] * - (-1.78614072e+00 + 1.14754903e-01 * T - 8.50604719e-05 * T2 + - 3.34040935e-08 * T3 - 5.45173228e-12 * T4) * - 0.0068860090068998; + species[114] = +1.14754903e-01 - 1.70120944e-04 * T + 1.00212281e-07 * T2 - + 2.18069291e-11 * T3; // species 117: DC8H17O2 - result += y[117] * - (-1.78614072e+00 + 1.14754903e-01 * T - 8.50604719e-05 * T2 + - 3.34040935e-08 * T3 - 5.45173228e-12 * T4) * - 0.0068860090068998; + species[117] = +1.14754903e-01 - 1.70120944e-04 * T + 1.00212281e-07 * T2 - + 2.18069291e-11 * T3; // species 131: AC8H16OOH-BO2 - result += y[131] * - (-1.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + - 4.54644888e-08 * T3 - 7.86976880e-12 * T4) * - 0.0056427039837490; + species[131] = +1.32762515e-01 - 2.14807256e-04 * T + 1.36393466e-07 * T2 - + 3.14790752e-11 * T3; // species 132: BC8H16OOH-AO2 - result += y[132] * - (-1.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + - 4.54644888e-08 * T3 - 7.86976880e-12 * T4) * - 0.0056427039837490; + species[132] = +1.32762515e-01 - 2.14807256e-04 * T + 1.36393466e-07 * T2 - + 3.14790752e-11 * T3; // species 133: BC8H16OOH-DO2 - result += y[133] * - (-1.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + - 4.54644888e-08 * T3 - 7.86976880e-12 * T4) * - 0.0056427039837490; + species[133] = +1.32762515e-01 - 2.14807256e-04 * T + 1.36393466e-07 * T2 - + 3.14790752e-11 * T3; // species 135: DC8H16OOH-BO2 - result += y[135] * - (-1.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + - 4.54644888e-08 * T3 - 7.86976880e-12 * T4) * - 0.0056427039837490; + species[135] = +1.32762515e-01 - 2.14807256e-04 * T + 1.36393466e-07 * T2 - + 3.14790752e-11 * T3; // species 137: IC8KETBA - result += y[137] * - (-3.65722567e+00 + 1.27159677e-01 * T - 1.00732622e-04 * T2 + - 4.13367943e-08 * T3 - 6.92386575e-12 * T4) * - 0.0062416907491901; + species[137] = +1.27159677e-01 - 2.01465244e-04 * T + 1.24010383e-07 * T2 - + 2.76954630e-11 * T3; // species 138: IC8KETBD - result += y[138] * - (-3.65722567e+00 + 1.27159677e-01 * T - 1.00732622e-04 * T2 + - 4.13367943e-08 * T3 - 6.92386575e-12 * T4) * - 0.0062416907491901; + species[138] = +1.27159677e-01 - 2.01465244e-04 * T + 1.24010383e-07 * T2 - + 2.76954630e-11 * T3; } else { // species 32: C2H5O - result += y[32] * - (+8.23717244e+00 + 1.10885879e-02 * T - 3.78808372e-06 * T2 + - 5.87613473e-10 * T3 - 3.40712889e-14 * T4) * - 0.0221921395441735; + species[32] = +1.10885879e-02 - 7.57616744e-06 * T + 1.76284042e-09 * T2 - + 1.36285156e-13 * T3; // species 37: C2H3CHO - result += y[37] * - (+1.04184959e+01 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + - 5.16279203e-10 * T3 - 3.01587291e-14 * T4) * - 0.0178367579908676; + species[37] = +9.48963321e-03 - 6.58621058e-06 * T + 1.54883761e-09 * T2 - + 1.20634916e-13 * T3; // species 59: IC4H7 - result += y[59] * - (+1.16382753e+01 + 1.57681299e-02 * T - 5.38538858e-06 * T2 + - 8.35172927e-10 * T3 - 4.84141083e-14 * T4) * - 0.0181488203266788; + species[59] = +1.57681299e-02 - 1.07707772e-05 * T + 2.50551878e-09 * T2 - + 1.93656433e-13 * T3; // species 82: CC5H10 - result += y[82] * - (+1.46491909e+01 + 2.25422061e-02 * T - 7.72053001e-06 * T2 + - 1.19958604e-09 * T3 - 6.96317745e-14 * T4) * - 0.0142582162971412; + species[82] = +2.25422061e-02 - 1.54410600e-05 * T + 3.59875812e-09 * T2 - + 2.78527098e-13 * T3; // species 89: CC6H12 - result += y[89] * - (+1.72953713e+01 + 2.74904466e-02 * T - 9.42213872e-06 * T2 + - 1.46464229e-09 * T3 - 8.50427572e-14 * T4) * - 0.0118818469142844; + species[89] = +2.74904466e-02 - 1.88442774e-05 * T + 4.39392687e-09 * T2 - + 3.40171029e-13 * T3; // species 104: NEOC5H10OOH - result += y[104] * - (+2.25938496e+01 + 2.26535559e-02 * T - 7.87044393e-06 * T2 + - 1.23486461e-09 * T3 - 7.21749471e-14 * T4) * - 0.0096954654308180; + species[104] = +2.26535559e-02 - 1.57408879e-05 * T + 3.70459383e-09 * T2 - + 2.88699788e-13 * T3; // species 109: BC8H17 - result += y[109] * - (+2.64569179e+01 + 3.55420752e-02 * T - 1.20520984e-05 * T2 + - 1.86089357e-09 * T3 - 1.07571894e-13 * T4) * - 0.0088320497421041; + species[109] = +3.55420752e-02 - 2.41041968e-05 * T + 5.58268071e-09 * T2 - + 4.30287576e-13 * T3; // species 114: AC8H17O2 - result += y[114] * - (+3.02815958e+01 + 3.78729072e-02 * T - 1.30468383e-05 * T2 + - 2.03524213e-09 * T3 - 1.18471267e-13 * T4) * - 0.0068860090068998; + species[114] = +3.78729072e-02 - 2.60936766e-05 * T + 6.10572639e-09 * T2 - + 4.73885068e-13 * T3; // species 117: DC8H17O2 - result += y[117] * - (+3.02815958e+01 + 3.78729072e-02 * T - 1.30468383e-05 * T2 + - 2.03524213e-09 * T3 - 1.18471267e-13 * T4) * - 0.0068860090068998; + species[117] = +3.78729072e-02 - 2.60936766e-05 * T + 6.10572639e-09 * T2 - + 4.73885068e-13 * T3; // species 131: AC8H16OOH-BO2 - result += y[131] * - (+3.68372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + - 2.02329750e-09 * T3 - 1.18291456e-13 * T4) * - 0.0056427039837490; + species[131] = +3.70741924e-02 - 2.57796064e-05 * T + 6.06989250e-09 * T2 - + 4.73165824e-13 * T3; // species 132: BC8H16OOH-AO2 - result += y[132] * - (+3.68372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + - 2.02329750e-09 * T3 - 1.18291456e-13 * T4) * - 0.0056427039837490; + species[132] = +3.70741924e-02 - 2.57796064e-05 * T + 6.06989250e-09 * T2 - + 4.73165824e-13 * T3; // species 133: BC8H16OOH-DO2 - result += y[133] * - (+3.68372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + - 2.02329750e-09 * T3 - 1.18291456e-13 * T4) * - 0.0056427039837490; + species[133] = +3.70741924e-02 - 2.57796064e-05 * T + 6.06989250e-09 * T2 - + 4.73165824e-13 * T3; // species 135: DC8H16OOH-BO2 - result += y[135] * - (+3.68372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + - 2.02329750e-09 * T3 - 1.18291456e-13 * T4) * - 0.0056427039837490; + species[135] = +3.70741924e-02 - 2.57796064e-05 * T + 6.06989250e-09 * T2 - + 4.73165824e-13 * T3; // species 137: IC8KETBA - result += y[137] * - (+3.36880261e+01 + 3.51530815e-02 * T - 1.22449632e-05 * T2 + - 1.92459229e-09 * T3 - 1.12625930e-13 * T4) * - 0.0062416907491901; + species[137] = +3.51530815e-02 - 2.44899264e-05 * T + 5.77377687e-09 * T2 - + 4.50503720e-13 * T3; // species 138: IC8KETBD - result += y[138] * - (+3.36880261e+01 + 3.51530815e-02 * T - 1.22449632e-05 * T2 + - 1.92459229e-09 * T3 - 1.12625930e-13 * T4) * - 0.0062416907491901; + species[138] = +3.51530815e-02 - 2.44899264e-05 * T + 5.77377687e-09 * T2 - + 4.50503720e-13 * T3; } // species with midpoint at T=1492 kelvin if (T < 1492) { // species 34: C2H3O1-2 - result += y[34] * - (-1.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + - 1.00522325e-08 * T3 - 1.61259036e-12 * T4) * - 0.0232315019165989; + species[34] = +2.93455486e-02 - 4.87475100e-05 * T + 3.01566975e-08 * T2 - + 6.45036144e-12 * T3; } else { // species 34: C2H3O1-2 - result += y[34] * - (+6.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + - 3.32190767e-10 * T3 - 1.87124555e-14 * T4) * - 0.0232315019165989; + species[34] = +6.94720501e-03 - 4.46429396e-06 * T + 9.96572301e-10 * T2 - + 7.48498220e-14 * T3; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 35: CH3COCH3 - result += y[35] * - (+1.24527408e+00 + 2.99760255e-02 * T - 1.40026661e-05 * T2 + - 2.16453512e-09 * T3 + 1.27637295e-13 * T4) * - 0.0172176308539945; + species[35] = +2.99760255e-02 - 2.80053322e-05 * T + 6.49360536e-09 * T2 + + 5.10549180e-13 * T3; // species 44: C3H5-T - result += y[44] * - (+2.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + - 4.76906187e-10 * T3 + 2.70398536e-13 * T4) * - 0.0243468945535997; + species[44] = +2.03826623e-02 - 1.58282767e-05 * T + 1.43071856e-09 * T2 + + 1.08159414e-12 * T3; } else { // species 35: CH3COCH3 - result += y[35] * - (+9.62674379e+00 + 1.45519245e-02 * T - 4.97749457e-06 * T2 + - 7.72794591e-10 * T3 - 4.48367165e-14 * T4) * - 0.0172176308539945; + species[35] = +1.45519245e-02 - 9.95498914e-06 * T + 2.31838377e-09 * T2 - + 1.79346866e-13 * T3; // species 44: C3H5-T - result += y[44] * - (+7.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + - 6.18947395e-10 * T3 - 3.58215018e-14 * T4) * - 0.0243468945535997; + species[44] = +1.17510061e-02 - 8.00042566e-06 * T + 1.85684219e-09 * T2 - + 1.43286007e-13 * T3; } // species with midpoint at T=1388 kelvin if (T < 1388) { // species 36: CH3COCH2 - result += y[36] * - (+1.22337251e+00 + 3.24546742e-02 * T - 2.13542518e-05 * T2 + - 6.96777735e-09 * T3 - 8.99160299e-13 * T4) * - 0.0175217269414073; + species[36] = +3.24546742e-02 - 4.27085036e-05 * T + 2.09033320e-08 * T2 - + 3.59664120e-12 * T3; // species 41: C3H6 - result += y[41] * - (+3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + - 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * - 0.0237636938285687; + species[41] = +2.89107662e-02 - 3.09773616e-05 * T + 1.16644263e-08 * T2 - + 1.35156141e-12 * T3; // species 52: IC3H7O2 - result += y[52] * - (+1.49941639e+00 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + - 1.29687136e-08 * T3 - 2.23370569e-12 * T4) * - 0.0133178845872122; + species[52] = +4.43081205e-02 - 6.44828912e-05 * T + 3.89061408e-08 * T2 - + 8.93482276e-12 * T3; // species 58: IC4H8 - result += y[58] * - (+9.38433173e-01 + 3.90547287e-02 * T - 2.16437148e-05 * T2 + - 5.87267077e-09 * T3 - 6.14435479e-13 * T4) * - 0.0178227703714265; + species[58] = +3.90547287e-02 - 4.32874296e-05 * T + 1.76180123e-08 * T2 - + 2.45774192e-12 * T3; // species 60: TC4H9O2 - result += y[60] * - (+1.08742583e+00 + 5.82780709e-02 * T - 4.33292697e-05 * T2 + - 1.76892535e-08 * T3 - 3.06769606e-12 * T4) * - 0.0112215813452432; + species[60] = +5.82780709e-02 - 8.66585394e-05 * T + 5.30677605e-08 * T2 - + 1.22707842e-11 * T3; // species 62: IC4H8O2H-I - result += y[62] * - (+9.94784793e-01 + 5.89212240e-02 * T - 4.25202225e-05 * T2 + - 1.61370574e-08 * T3 - 2.55904902e-12 * T4) * - 0.0112215813452432; + species[62] = +5.89212240e-02 - 8.50404450e-05 * T + 4.84111722e-08 * T2 - + 1.02361961e-11 * T3; } else { // species 36: CH3COCH2 - result += y[36] * - (+1.08892477e+01 + 1.11540675e-02 * T - 3.85516785e-06 * T2 + - 6.02834048e-10 * T3 - 3.51533449e-14 * T4) * - 0.0175217269414073; + species[36] = +1.11540675e-02 - 7.71033570e-06 * T + 1.80850214e-09 * T2 - + 1.40613380e-13 * T3; // species 41: C3H6 - result += y[41] * - (+8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + - 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * - 0.0237636938285687; + species[41] = +1.37023634e-02 - 9.32499466e-06 * T + 2.16376321e-09 * T2 - + 1.66948050e-13 * T3; // species 52: IC3H7O2 - result += y[52] * - (+1.32493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + - 8.87336340e-10 * T3 - 5.17361535e-14 * T4) * - 0.0133178845872122; + species[52] = +1.64082190e-02 - 1.13486412e-05 * T + 2.66200902e-09 * T2 - + 2.06944614e-13 * T3; // species 58: IC4H8 - result += y[58] * - (+1.12258330e+01 + 1.81795798e-02 * T - 6.20348592e-06 * T2 + - 9.61444458e-10 * T3 - 5.57088057e-14 * T4) * - 0.0178227703714265; + species[58] = +1.81795798e-02 - 1.24069718e-05 * T + 2.88433337e-09 * T2 - + 2.22835223e-13 * T3; // species 60: TC4H9O2 - result += y[60] * - (+1.67061556e+01 + 2.07327780e-02 * T - 7.17596169e-06 * T2 + - 1.12282473e-09 * T3 - 6.54941386e-14 * T4) * - 0.0112215813452432; + species[60] = +2.07327780e-02 - 1.43519234e-05 * T + 3.36847419e-09 * T2 - + 2.61976554e-13 * T3; // species 62: IC4H8O2H-I - result += y[62] * - (+1.80246456e+01 + 1.93668264e-02 * T - 6.74676496e-06 * T2 + - 1.06040129e-09 * T3 - 6.20506445e-14 * T4) * - 0.0112215813452432; + species[62] = +1.93668264e-02 - 1.34935299e-05 * T + 3.18120387e-09 * T2 - + 2.48202578e-13 * T3; } // species with midpoint at T=1402 kelvin if (T < 1402) { // species 38: C2H3CO - result += y[38] * - (+1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + - 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * - 0.0181633246149375; + species[38] = +3.15273972e-02 - 6.00437870e-05 * T + 4.44501336e-08 * T2 - + 1.15188612e-11 * T3; } else { // species 38: C2H3CO - result += y[38] * - (+9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + - 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * - 0.0181633246149375; + species[38] = +7.91296900e-03 - 5.34396560e-06 * T + 1.23334629e-09 * T2 - + 9.47915924e-14 * T3; } // species with midpoint at T=1362 kelvin if (T < 1362) { // species 39: C2H5CO - result += y[39] * - (+8.35352246e+00 - 4.08739727e-03 * T + 3.64217954e-05 * T2 - - 2.72457713e-08 * T3 + 6.06440266e-12 * T4) * - 0.0175217269414073; + species[39] = -4.08739727e-03 + 7.28435908e-05 * T - 8.17373139e-08 * T2 + + 2.42576106e-11 * T3; } else { // species 39: C2H5CO - result += y[39] * - (+1.00147418e+01 + 1.61527961e-02 * T - 6.62976122e-06 * T2 + - 1.15290667e-09 * T3 - 7.21263458e-14 * T4) * - 0.0175217269414073; + species[39] = +1.61527961e-02 - 1.32595224e-05 * T + 3.45872001e-09 * T2 - + 2.88505383e-13 * T3; } // species with midpoint at T=1373 kelvin if (T < 1373) { // species 40: IC3H7 - result += y[40] * - (+1.63417589e+00 + 2.40171372e-02 * T - 4.72808067e-06 * T2 - - 3.24354603e-09 * T3 + 1.23539044e-12 * T4) * - 0.0232077792476038; + species[40] = +2.40171372e-02 - 9.45616134e-06 * T - 9.73063809e-09 * T2 + + 4.94156176e-12 * T3; } else { // species 40: IC3H7 - result += y[40] * - (+8.14705217e+00 + 1.58727106e-02 * T - 5.44611541e-06 * T2 + - 8.47207689e-10 * T3 - 4.92178752e-14 * T4) * - 0.0232077792476038; + species[40] = +1.58727106e-02 - 1.08922308e-05 * T + 2.54162307e-09 * T2 - + 1.96871501e-13 * T3; } // species with midpoint at T=1397 kelvin if (T < 1397) { // species 42: C3H5-A - result += y[42] * - (-5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + - 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * - 0.0243468945535997; + species[42] = +3.34559100e-02 - 5.06802054e-05 * T + 3.08597262e-08 * T2 - + 6.93033360e-12 * T3; // species 63: TC4H9O - result += y[63] * - (-5.32084074e-01 + 5.71613469e-02 * T - 4.20177228e-05 * T2 + - 1.63745425e-08 * T3 - 2.64124700e-12 * T4) * - 0.0136770840456815; + species[63] = +5.71613469e-02 - 8.40354456e-05 * T + 4.91236275e-08 * T2 - + 1.05649880e-11 * T3; // species 73: IC3H5CO - result += y[73] * - (+1.85097069e+00 + 4.18855846e-02 * T - 3.62553731e-05 * T2 + - 1.65690659e-08 * T3 - 3.05850846e-12 * T4) * - 0.0144753412561701; + species[73] = +4.18855846e-02 - 7.25107462e-05 * T + 4.97071977e-08 * T2 - + 1.22340338e-11 * T3; // species 75: IC3H6CO - result += y[75] * - (+2.28039055e+00 + 4.17016989e-02 * T - 3.25089661e-05 * T2 + - 1.37243419e-08 * T3 - 2.40573132e-12 * T4) * - 0.0142671669686550; - // species 106: TC4H9CO - result += y[106] * - (-9.77833363e-01 + 6.40573484e-02 * T - 4.66408868e-05 * T2 + - 1.72142682e-08 * T3 - 2.55681305e-12 * T4) * - 0.0117472922491366; + species[75] = +4.17016989e-02 - 6.50179322e-05 * T + 4.11730257e-08 * T2 - + 9.62292528e-12 * T3; + // species 106: TC4H9CO + species[106] = +6.40573484e-02 - 9.32817736e-05 * T + 5.16428046e-08 * T2 - + 1.02272522e-11 * T3; // species 113: JC8H16 - result += y[113] * - (-3.31862122e+00 + 1.04315305e-01 * T - 7.64763013e-05 * T2 + - 2.92169219e-08 * T3 - 4.56913862e-12 * T4) * - 0.0089113851857133; + species[113] = +1.04315305e-01 - 1.52952603e-04 * T + 8.76507657e-08 * T2 - + 1.82765545e-11 * T3; } else { // species 42: C3H5-A - result += y[42] * - (+8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + - 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * - 0.0243468945535997; + species[42] = +1.12695483e-02 - 7.67585728e-06 * T + 1.78217736e-09 * T2 - + 1.37567212e-13 * T3; // species 63: TC4H9O - result += y[63] * - (+1.50819361e+01 + 1.94454128e-02 * T - 6.61333610e-06 * T2 + - 1.02279160e-09 * T3 - 5.91796928e-14 * T4) * - 0.0136770840456815; + species[63] = +1.94454128e-02 - 1.32266722e-05 * T + 3.06837480e-09 * T2 - + 2.36718771e-13 * T3; // species 73: IC3H5CO - result += y[73] * - (+1.30667437e+01 + 1.16704244e-02 * T - 3.99106523e-06 * T2 + - 6.19498148e-10 * T3 - 3.59348249e-14 * T4) * - 0.0144753412561701; + species[73] = +1.16704244e-02 - 7.98213046e-06 * T + 1.85849444e-09 * T2 - + 1.43739300e-13 * T3; // species 75: IC3H6CO - result += y[75] * - (+1.32548232e+01 + 1.40142787e-02 * T - 4.78910215e-06 * T2 + - 7.42924342e-10 * T3 - 4.30737566e-14 * T4) * - 0.0142671669686550; + species[75] = +1.40142787e-02 - 9.57820430e-06 * T + 2.22877303e-09 * T2 - + 1.72295026e-13 * T3; // species 106: TC4H9CO - result += y[106] * - (+1.79864364e+01 + 1.94014364e-02 * T - 6.66715870e-06 * T2 + - 1.03859646e-09 * T3 - 6.04064572e-14 * T4) * - 0.0117472922491366; + species[106] = +1.94014364e-02 - 1.33343174e-05 * T + 3.11578938e-09 * T2 - + 2.41625829e-13 * T3; // species 113: JC8H16 - result += y[113] * - (+2.60101527e+01 + 3.39703243e-02 * T - 1.15422451e-05 * T2 + - 1.78422814e-09 * T3 - 1.03212200e-13 * T4) * - 0.0089113851857133; + species[113] = +3.39703243e-02 - 2.30844902e-05 * T + 5.35268442e-09 * T2 - + 4.12848800e-13 * T3; } // species with midpoint at T=1390 kelvin if (T < 1390) { // species 43: C3H5-S - result += y[43] * - (+1.32807335e+00 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + - 4.74345565e-09 * T3 - 6.24666084e-13 * T4) * - 0.0243468945535997; + species[43] = +2.53107914e-02 - 3.03060878e-05 * T + 1.42303670e-08 * T2 - + 2.49866434e-12 * T3; // species 64: TC4H9O2H - result += y[64] * - (+1.14505932e-01 + 6.71507854e-02 * T - 5.15578410e-05 * T2 + - 2.10256365e-08 * T3 - 3.56467024e-12 * T4) * - 0.0110960697720867; + species[64] = +6.71507854e-02 - 1.03115682e-04 * T + 6.30769095e-08 * T2 - + 1.42586810e-11 * T3; // species 71: IC4H6OH - result += y[71] * - (+8.63371227e-01 + 4.68711282e-02 * T - 3.43580339e-05 * T2 + - 1.33031052e-08 * T3 - 2.13914975e-12 * T4) * - 0.0140648954275025; + species[71] = +4.68711282e-02 - 6.87160678e-05 * T + 3.99093156e-08 * T2 - + 8.55659900e-12 * T3; // species 84: CC5H9-B - result += y[84] * - (-1.34298383e+00 + 5.40081867e-02 * T - 3.39256098e-05 * T2 + - 1.08403555e-08 * T3 - 1.41074687e-12 * T4) * - 0.0144661275623128; + species[84] = +5.40081867e-02 - 6.78512196e-05 * T + 3.25210665e-08 * T2 - + 5.64298748e-12 * T3; // species 98: YC7H15O2 - result += y[98] * - (-1.76194227e-01 + 9.72567634e-02 * T - 7.10835784e-05 * T2 + - 2.80486966e-08 * T3 - 4.66877903e-12 * T4) * - 0.0076222417012843; + species[98] = +9.72567634e-02 - 1.42167157e-04 * T + 8.41460898e-08 * T2 - + 1.86751161e-11 * T3; // species 110: CC8H17 - result += y[110] * - (-9.73159697e-02 + 8.92653724e-02 * T - 5.12873814e-05 * T2 + - 1.37640528e-08 * T3 - 1.27788396e-12 * T4) * - 0.0088320497421041; + species[110] = +8.92653724e-02 - 1.02574763e-04 * T + 4.12921584e-08 * T2 - + 5.11153584e-12 * T3; // species 121: AC8H16OOH-B - result += y[121] * - (-2.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + - 3.10689399e-08 * T3 - 4.59880303e-12 * T4) * - 0.0068860090068998; + species[121] = +1.16142139e-01 - 1.68805345e-04 * T + 9.32068197e-08 * T2 - + 1.83952121e-11 * T3; // species 127: DC8H16OOH-B - result += y[127] * - (-2.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + - 3.10689399e-08 * T3 - 4.59880303e-12 * T4) * - 0.0068860090068998; + species[127] = +1.16142139e-01 - 1.68805345e-04 * T + 9.32068197e-08 * T2 - + 1.83952121e-11 * T3; // species 140: IC3H7COC3H6-T - result += y[140] * - (-6.60479235e-01 + 8.38430170e-02 * T - 5.79348944e-05 * T2 + - 2.10237414e-08 * T3 - 3.18960231e-12 * T4) * - 0.0088354833009366; + species[140] = +8.38430170e-02 - 1.15869789e-04 * T + 6.30712242e-08 * T2 - + 1.27584092e-11 * T3; } else { // species 43: C3H5-S - result += y[43] * - (+7.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + - 5.93982677e-10 * T3 - 3.43567175e-14 * T4) * - 0.0243468945535997; + species[43] = +1.13012591e-02 - 7.68426260e-06 * T + 1.78194803e-09 * T2 - + 1.37426870e-13 * T3; // species 64: TC4H9O2H - result += y[64] * - (+1.91617041e+01 + 2.09157249e-02 * T - 7.27346821e-06 * T2 + - 1.14180989e-09 * T3 - 6.67577135e-14 * T4) * - 0.0110960697720867; + species[64] = +2.09157249e-02 - 1.45469364e-05 * T + 3.42542967e-09 * T2 - + 2.67030854e-13 * T3; // species 71: IC4H6OH - result += y[71] * - (+1.40310926e+01 + 1.55317541e-02 * T - 5.32754961e-06 * T2 + - 8.28785902e-10 * T3 - 4.81545257e-14 * T4) * - 0.0140648954275025; + species[71] = +1.55317541e-02 - 1.06550992e-05 * T + 2.48635771e-09 * T2 - + 1.92618103e-13 * T3; // species 84: CC5H9-B - result += y[84] * - (+1.37488177e+01 + 2.12968668e-02 * T - 7.31667105e-06 * T2 + - 1.13927710e-09 * T3 - 6.62322892e-14 * T4) * - 0.0144661275623128; + species[84] = +2.12968668e-02 - 1.46333421e-05 * T + 3.41783130e-09 * T2 - + 2.64929157e-13 * T3; // species 98: YC7H15O2 - result += y[98] * - (+2.63777368e+01 + 3.40995934e-02 * T - 1.17718548e-05 * T2 + - 1.83881800e-09 * T3 - 1.07133205e-13 * T4) * - 0.0076222417012843; + species[98] = +3.40995934e-02 - 2.35437096e-05 * T + 5.51645400e-09 * T2 - + 4.28532820e-13 * T3; // species 110: CC8H17 - result += y[110] * - (+2.51497158e+01 + 3.71096845e-02 * T - 1.26854483e-05 * T2 + - 1.96873429e-09 * T3 - 1.14193894e-13 * T4) * - 0.0088320497421041; + species[110] = +3.71096845e-02 - 2.53708966e-05 * T + 5.90620287e-09 * T2 - + 4.56775576e-13 * T3; // species 121: AC8H16OOH-B - result += y[121] * - (+3.25510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + - 1.83415878e-09 * T3 - 1.06263255e-13 * T4) * - 0.0068860090068998; + species[121] = +3.47986732e-02 - 2.36889180e-05 * T + 5.50247634e-09 * T2 - + 4.25053020e-13 * T3; // species 127: DC8H16OOH-B - result += y[127] * - (+3.25510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + - 1.83415878e-09 * T3 - 1.06263255e-13 * T4) * - 0.0068860090068998; + species[127] = +3.47986732e-02 - 2.36889180e-05 * T + 5.50247634e-09 * T2 - + 4.25053020e-13 * T3; // species 140: IC3H7COC3H6-T - result += y[140] * - (+2.30231691e+01 + 2.97793536e-02 * T - 1.02936733e-05 * T2 + - 1.60942385e-09 * T3 - 9.38330580e-14 * T4) * - 0.0088354833009366; + species[140] = +2.97793536e-02 - 2.05873466e-05 * T + 4.82827155e-09 * T2 - + 3.75332232e-13 * T3; } // species with midpoint at T=1400 kelvin if (T < 1400) { // species 45: C3H4-P - result += y[45] * - (+3.02973000e+00 + 1.49896100e-02 * T - 1.39850000e-06 * T2 - - 3.96961900e-09 * T3 + 1.38821700e-12 * T4) * - 0.0249594409085237; + species[45] = +1.49896100e-02 - 2.79700000e-06 * T - 1.19088570e-08 * T2 + + 5.55286800e-12 * T3; // species 46: C3H4-A - result += y[46] * - (+2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * - 0.0249594409085237; + species[46] = +1.63343700e-02 - 3.52990000e-06 * T - 1.39420950e-08 * T2 + + 6.91652400e-12 * T3; // species 54: CH3CHCO - result += y[54] * - (+1.48380119e+00 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + - 1.20499164e-08 * T3 - 2.18365931e-12 * T4) * - 0.0178367579908676; + species[54] = +3.22203013e-02 - 5.40500066e-05 * T + 3.61497492e-08 * T2 - + 8.73463724e-12 * T3; } else { // species 45: C3H4-P - result += y[45] * - (+9.76810200e+00 + 5.21915100e-03 * T - 3.75314000e-07 * T2 - - 2.99219100e-10 * T3 + 5.10787800e-14 * T4) * - 0.0249594409085237; + species[45] = +5.21915100e-03 - 7.50628000e-07 * T - 8.97657300e-10 * T2 + + 2.04315120e-13 * T3; // species 46: C3H4-A - result += y[46] * - (+9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - - 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * - 0.0249594409085237; + species[46] = +5.30213800e-03 - 7.40223600e-07 * T - 9.07915800e-10 * T2 + + 2.03583240e-13 * T3; // species 54: CH3CHCO - result += y[54] * - (+1.00219123e+01 + 9.56966300e-03 * T - 3.26221644e-06 * T2 + - 5.05231706e-10 * T3 - 2.92593257e-14 * T4) * - 0.0178367579908676; + species[54] = +9.56966300e-03 - 6.52443288e-06 * T + 1.51569512e-09 * T2 - + 1.17037303e-13 * T3; } // species with midpoint at T=1386 kelvin if (T < 1386) { // species 51: C3H6OOH2-1O2 - result += y[51] * - (+2.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + - 2.05591557e-08 * T3 - 3.68787387e-12 * T4) * - 0.0093383760564038; + species[51] = +5.74638149e-02 - 9.44381734e-05 * T + 6.16774671e-08 * T2 - + 1.47514955e-11 * T3; // species 56: IC4H9 - result += y[56] * - (-2.21457835e-01 + 4.63756324e-02 * T - 2.88282920e-05 * T2 + - 9.60200646e-09 * T3 - 1.39021034e-12 * T4) * - 0.0175082288675678; + species[56] = +4.63756324e-02 - 5.76565840e-05 * T + 2.88060194e-08 * T2 - + 5.56084136e-12 * T3; // species 65: IC4H7O - result += y[65] * - (+1.74700687e+00 + 4.07783436e-02 * T - 2.44750243e-05 * T2 + - 7.06502958e-09 * T3 - 7.51570589e-13 * T4) * - 0.0140648954275025; + species[65] = +4.07783436e-02 - 4.89500486e-05 * T + 2.11950887e-08 * T2 - + 3.00628236e-12 * T3; // species 77: TC3H6O2CHO - result += y[77] * - (+2.17883383e+00 + 5.41595832e-02 * T - 3.83435886e-05 * T2 + - 1.38308104e-08 * T3 - 2.04190147e-12 * T4) * - 0.0096996032862256; + species[77] = +5.41595832e-02 - 7.66871772e-05 * T + 4.14924312e-08 * T2 - + 8.16760588e-12 * T3; } else { // species 51: C3H6OOH2-1O2 - result += y[51] * - (+1.91759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + - 8.86880495e-10 * T3 - 5.20877040e-14 * T4) * - 0.0093383760564038; + species[51] = +1.59857013e-02 - 1.12261276e-05 * T + 2.66064148e-09 * T2 - + 2.08350816e-13 * T3; // species 56: IC4H9 - result += y[56] * - (+1.21276930e+01 + 1.98689494e-02 * T - 6.85937004e-06 * T2 + - 1.07141528e-09 * T3 - 6.24184609e-14 * T4) * - 0.0175082288675678; + species[56] = +1.98689494e-02 - 1.37187401e-05 * T + 3.21424584e-09 * T2 - + 2.49673844e-13 * T3; // species 65: IC4H7O - result += y[65] * - (+1.33457615e+01 + 1.61218588e-02 * T - 5.44376403e-06 * T2 + - 8.38199374e-10 * T3 - 4.83608280e-14 * T4) * - 0.0140648954275025; + species[65] = +1.61218588e-02 - 1.08875281e-05 * T + 2.51459812e-09 * T2 - + 1.93443312e-13 * T3; // species 77: TC3H6O2CHO - result += y[77] * - (+1.85534443e+01 + 1.68774389e-02 * T - 5.90752965e-06 * T2 + - 9.31518085e-10 * T3 - 5.46345187e-14 * T4) * - 0.0096996032862256; + species[77] = +1.68774389e-02 - 1.18150593e-05 * T + 2.79455425e-09 * T2 - + 2.18538075e-13 * T3; } // species with midpoint at T=1381 kelvin if (T < 1381) { // species 55: SC4H9 - result += y[55] * - (+8.49159986e-01 + 3.82085320e-02 * T - 1.49626797e-05 * T2 + - 2.04499211e-10 * T3 + 8.24254437e-13 * T4) * - 0.0175082288675678; + species[55] = +3.82085320e-02 - 2.99253594e-05 * T + 6.13497633e-10 * T2 + + 3.29701775e-12 * T3; } else { // species 55: SC4H9 - result += y[55] * - (+1.16934304e+01 + 1.96402287e-02 * T - 6.65306517e-06 * T2 + - 1.02631895e-09 * T3 - 5.92826294e-14 * T4) * - 0.0175082288675678; + species[55] = +1.96402287e-02 - 1.33061303e-05 * T + 3.07895685e-09 * T2 - + 2.37130518e-13 * T3; } // species with midpoint at T=1372 kelvin if (T < 1372) { // species 57: TC4H9 - result += y[57] * - (+3.04300181e+00 + 2.91276259e-02 * T - 4.01386786e-06 * T2 - - 4.90273974e-09 * T3 + 1.64014891e-12 * T4) * - 0.0175082288675678; + species[57] = +2.91276259e-02 - 8.02773572e-06 * T - 1.47082192e-08 * T2 + + 6.56059564e-12 * T3; // species 78: CH2CCH2OH - result += y[78] * - (+2.88422544e+00 + 2.42428071e-02 * T - 1.14152268e-05 * T2 + - 1.71775334e-09 * T3 + 1.42177454e-13 * T4) * - 0.0175217269414073; + species[78] = +2.42428071e-02 - 2.28304536e-05 * T + 5.15326002e-09 * T2 + + 5.68709816e-13 * T3; } else { // species 57: TC4H9 - result += y[57] * - (+1.05855083e+01 + 2.11892055e-02 * T - 7.31668360e-06 * T2 + - 1.14296173e-09 * T3 - 6.65898835e-14 * T4) * - 0.0175082288675678; + species[57] = +2.11892055e-02 - 1.46333672e-05 * T + 3.42888519e-09 * T2 - + 2.66359534e-13 * T3; // species 78: CH2CCH2OH - result += y[78] * - (+9.70702027e+00 + 1.13972660e-02 * T - 3.77993962e-06 * T2 + - 5.75209277e-10 * T3 - 3.29229125e-14 * T4) * - 0.0175217269414073; + species[78] = +1.13972660e-02 - 7.55987924e-06 * T + 1.72562783e-09 * T2 - + 1.31691650e-13 * T3; } // species with midpoint at T=1391 kelvin if (T < 1391) { // species 66: IC3H7CHO - result += y[66] * - (-2.73021382e-01 + 4.89696307e-02 * T - 3.12770049e-05 * T2 + - 1.00052945e-08 * T3 - 1.27512074e-12 * T4) * - 0.0138682790852483; + species[66] = +4.89696307e-02 - 6.25540098e-05 * T + 3.00158835e-08 * T2 - + 5.10048296e-12 * T3; // species 80: AC5H10 - result += y[80] * - (-2.76630603e-01 + 5.53539280e-02 * T - 3.54499620e-05 * T2 + - 1.19626854e-08 * T3 - 1.69878242e-12 * T4) * - 0.0142582162971412; + species[80] = +5.53539280e-02 - 7.08999240e-05 * T + 3.58880562e-08 * T2 - + 6.79512968e-12 * T3; // species 83: AC5H9-C - result += y[83] * - (-5.80051463e-01 + 5.36314838e-02 * T - 3.49295541e-05 * T2 + - 1.18648559e-08 * T3 - 1.67777526e-12 * T4) * - 0.0144661275623128; + species[83] = +5.36314838e-02 - 6.98591082e-05 * T + 3.55945677e-08 * T2 - + 6.71110104e-12 * T3; // species 97: YC7H13O-Y2 - result += y[97] * - (-7.27101657e-01 + 8.87136384e-02 * T - 6.66483821e-05 * T2 + - 2.60146126e-08 * T3 - 4.12941257e-12 * T4) * - 0.0088354833009366; + species[97] = +8.87136384e-02 - 1.33296764e-04 * T + 7.80438378e-08 * T2 - + 1.65176503e-11 * T3; } else { // species 66: IC3H7CHO - result += y[66] * - (+1.37501656e+01 + 1.83126722e-02 * T - 6.28572629e-06 * T2 + - 9.78250756e-10 * T3 - 5.68538653e-14 * T4) * - 0.0138682790852483; + species[66] = +1.83126722e-02 - 1.25714526e-05 * T + 2.93475227e-09 * T2 - + 2.27415461e-13 * T3; // species 80: AC5H10 - result += y[80] * - (+1.45614087e+01 + 2.25370538e-02 * T - 7.70100060e-06 * T2 + - 1.19467870e-09 * T3 - 6.92704808e-14 * T4) * - 0.0142582162971412; + species[80] = +2.25370538e-02 - 1.54020012e-05 * T + 3.58403610e-09 * T2 - + 2.77081923e-13 * T3; // species 83: AC5H9-C - result += y[83] * - (+1.41589519e+01 + 2.08476156e-02 * T - 7.13922935e-06 * T2 + - 1.10922683e-09 * T3 - 6.43869471e-14 * T4) * - 0.0144661275623128; + species[83] = +2.08476156e-02 - 1.42784587e-05 * T + 3.32768049e-09 * T2 - + 2.57547788e-13 * T3; // species 97: YC7H13O-Y2 - result += y[97] * - (+2.44895570e+01 + 2.72499278e-02 * T - 9.06880008e-06 * T2 + - 1.38347877e-09 * T3 - 7.93299137e-14 * T4) * - 0.0088354833009366; + species[97] = +2.72499278e-02 - 1.81376002e-05 * T + 4.15043631e-09 * T2 - + 3.17319655e-13 * T3; } // species with midpoint at T=1385 kelvin if (T < 1385) { // species 68: IC4H8OOH-IO2 - result += y[68] * - (+2.39424426e+00 + 6.76572549e-02 * T - 5.17083682e-05 * T2 + - 2.10796041e-08 * T3 - 3.59960373e-12 * T4) * - 0.0082568201334302; + species[68] = +6.76572549e-02 - 1.03416736e-04 * T + 6.32388123e-08 * T2 - + 1.43984149e-11 * T3; // species 81: BC5H10 - result += y[81] * - (+1.20274147e+00 + 4.78872107e-02 * T - 2.48144766e-05 * T2 + - 5.73514355e-09 * T3 - 3.91266685e-13 * T4) * - 0.0142582162971412; + species[81] = +4.78872107e-02 - 4.96289532e-05 * T + 1.72054307e-08 * T2 - + 1.56506674e-12 * T3; } else { // species 68: IC4H8OOH-IO2 - result += y[68] * - (+2.18969581e+01 + 2.09637874e-02 * T - 7.34664900e-06 * T2 + - 1.15926594e-09 * T3 - 6.80225413e-14 * T4) * - 0.0082568201334302; + species[68] = +2.09637874e-02 - 1.46932980e-05 * T + 3.47779782e-09 * T2 - + 2.72090165e-13 * T3; // species 81: BC5H10 - result += y[81] * - (+1.39945443e+01 + 2.29446582e-02 * T - 7.82594153e-06 * T2 + - 1.21260230e-09 * T3 - 7.02518457e-14 * T4) * - 0.0142582162971412; + species[81] = +2.29446582e-02 - 1.56518831e-05 * T + 3.63780690e-09 * T2 - + 2.81007383e-13 * T3; } // species with midpoint at T=1384 kelvin if (T < 1384) { // species 70: IC4H7OH - result += y[70] * - (+1.69099899e+00 + 4.27168891e-02 * T - 2.49281695e-05 * T2 + - 7.00961522e-09 * T3 - 7.23262828e-13 * T4) * - 0.0138682790852483; + species[70] = +4.27168891e-02 - 4.98563390e-05 * T + 2.10288457e-08 * T2 - + 2.89305131e-12 * T3; // species 92: YC7H15 - result += y[92] * - (+1.30897106e+00 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + - 5.82888256e-09 * T3 + 3.54427314e-14 * T4) * - 0.0100809500287307; + species[92] = +6.96136442e-02 - 6.62300114e-05 * T + 1.74866477e-08 * T2 + + 1.41770926e-13 * T3; } else { // species 70: IC4H7OH - result += y[70] * - (+1.35043419e+01 + 1.78646968e-02 * T - 5.99304371e-06 * T2 + - 9.18717641e-10 * T3 - 5.28435302e-14 * T4) * - 0.0138682790852483; + species[70] = +1.78646968e-02 - 1.19860874e-05 * T + 2.75615292e-09 * T2 - + 2.11374121e-13 * T3; // species 92: YC7H15 - result += y[92] * - (+2.04581471e+01 + 3.43076361e-02 * T - 1.18102635e-05 * T2 + - 1.84129611e-09 * T3 - 1.07133806e-13 * T4) * - 0.0100809500287307; + species[92] = +3.43076361e-02 - 2.36205270e-05 * T + 5.52388833e-09 * T2 - + 4.28535224e-13 * T3; } // species with midpoint at T=1396 kelvin if (T < 1396) { // species 72: IC3H5CHO - result += y[72] * - (+6.27183793e-01 + 4.66780254e-02 * T - 3.74430631e-05 * T2 + - 1.58330542e-08 * T3 - 2.73952155e-12 * T4) * - 0.0142671669686550; + species[72] = +4.66780254e-02 - 7.48861262e-05 * T + 4.74991626e-08 * T2 - + 1.09580862e-11 * T3; // species 105: TC4H9CHO - result += y[105] * - (-1.75588233e+00 + 6.88741216e-02 * T - 4.97161071e-05 * T2 + - 1.82921650e-08 * T3 - 2.72056934e-12 * T4) * - 0.0116098172614763; + species[105] = +6.88741216e-02 - 9.94322142e-05 * T + 5.48764950e-08 * T2 - + 1.08822774e-11 * T3; // species 107: IC8H18 - result += y[107] * - (-4.20868893e+00 + 1.11440581e-01 * T - 7.91346582e-05 * T2 + - 2.92406242e-08 * T3 - 4.43743191e-12 * T4) * - 0.0087541144337839; + species[107] = +1.11440581e-01 - 1.58269316e-04 * T + 8.77218726e-08 * T2 - + 1.77497276e-11 * T3; // species 108: AC8H17 - result += y[108] * - (-3.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + - 2.85341682e-08 * T3 - 4.36478649e-12 * T4) * - 0.0088320497421041; + species[108] = +1.06803189e-01 - 1.53082313e-04 * T + 8.56025046e-08 * T2 - + 1.74591460e-11 * T3; // species 111: DC8H17 - result += y[111] * - (-3.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + - 2.85341682e-08 * T3 - 4.36478649e-12 * T4) * - 0.0088320497421041; + species[111] = +1.06803189e-01 - 1.53082313e-04 * T + 8.56025046e-08 * T2 - + 1.74591460e-11 * T3; } else { // species 72: IC3H5CHO - result += y[72] * - (+1.36203958e+01 + 1.37917192e-02 * T - 4.73370118e-06 * T2 + - 7.36655226e-10 * T3 - 4.20097974e-14 * T4) * - 0.0142671669686550; + species[72] = +1.37917192e-02 - 9.46740236e-06 * T + 2.20996568e-09 * T2 - + 1.68039190e-13 * T3; // species 105: TC4H9CHO - result += y[105] * - (+1.84056359e+01 + 2.15282423e-02 * T - 7.38655530e-06 * T2 + - 1.14941999e-09 * T3 - 6.68003745e-14 * T4) * - 0.0116098172614763; + species[105] = +2.15282423e-02 - 1.47731106e-05 * T + 3.44825997e-09 * T2 - + 2.67201498e-13 * T3; // species 107: IC8H18 - result += y[107] * - (+2.71373590e+01 + 3.79004890e-02 * T - 1.29437358e-05 * T2 + - 2.00760372e-09 * T3 - 1.16400580e-13 * T4) * - 0.0087541144337839; + species[107] = +3.79004890e-02 - 2.58874716e-05 * T + 6.02281116e-09 * T2 - + 4.65602320e-13 * T3; // species 108: AC8H17 - result += y[108] * - (+2.67069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + - 1.89536630e-09 * T3 - 1.09907843e-13 * T4) * - 0.0088320497421041; + species[108] = +3.57660601e-02 - 2.44357408e-05 * T + 5.68609890e-09 * T2 - + 4.39631372e-13 * T3; // species 111: DC8H17 - result += y[111] * - (+2.67069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + - 1.89536630e-09 * T3 - 1.09907843e-13 * T4) * - 0.0088320497421041; + species[111] = +3.57660601e-02 - 2.44357408e-05 * T + 5.68609890e-09 * T2 - + 4.39631372e-13 * T3; } // species with midpoint at T=1394 kelvin if (T < 1394) { // species 74: TC3H6OCHO - result += y[74] * - (+3.70830259e-01 + 5.38475661e-02 * T - 3.82477565e-05 * T2 + - 1.32882237e-08 * T3 - 1.79228730e-12 * T4) * - 0.0114813198925348; + species[74] = +5.38475661e-02 - 7.64955130e-05 * T + 3.98646711e-08 * T2 - + 7.16914920e-12 * T3; // species 112: IC8H16 - result += y[112] * - (-2.79610447e+00 + 1.00836172e-01 * T - 7.12250651e-05 * T2 + - 2.60659824e-08 * T3 - 3.90031814e-12 * T4) * - 0.0089113851857133; + species[112] = +1.00836172e-01 - 1.42450130e-04 * T + 7.81979472e-08 * T2 - + 1.56012726e-11 * T3; // species 115: BC8H17O2 - result += y[115] * - (-3.07002356e+00 + 1.22640438e-01 * T - 9.72202764e-05 * T2 + - 4.09127625e-08 * T3 - 7.09102547e-12 * T4) * - 0.0068860090068998; + species[115] = +1.22640438e-01 - 1.94440553e-04 * T + 1.22738288e-07 * T2 - + 2.83641019e-11 * T3; // species 116: CC8H17O2 - result += y[116] * - (-1.80143766e+00 + 1.18030511e-01 * T - 9.10630966e-05 * T2 + - 3.73480361e-08 * T3 - 6.33999307e-12 * T4) * - 0.0068860090068998; + species[116] = +1.18030511e-01 - 1.82126193e-04 * T + 1.12044108e-07 * T2 - + 2.53599723e-11 * T3; // species 118: CC8H17O2H - result += y[118] * - (-2.84505394e+00 + 1.27200028e-01 * T - 9.97024841e-05 * T2 + - 4.09114072e-08 * T3 - 6.88149851e-12 * T4) * - 0.0068385420228407; + species[118] = +1.27200028e-01 - 1.99404968e-04 * T + 1.22734222e-07 * T2 - + 2.75259940e-11 * T3; // species 120: AC8H16OOH-A - result += y[120] * - (-1.84900727e+00 + 1.18470376e-01 * T - 8.99609127e-05 * T2 + - 3.56283674e-08 * T3 - 5.79743151e-12 * T4) * - 0.0068860090068998; + species[120] = +1.18470376e-01 - 1.79921825e-04 * T + 1.06885102e-07 * T2 - + 2.31897260e-11 * T3; // species 125: CC8H16OOH-A - result += y[125] * - (-2.05751270e+00 + 1.22565802e-01 * T - 9.71043924e-05 * T2 + - 4.02046214e-08 * T3 - 6.81002951e-12 * T4) * - 0.0068860090068998; + species[125] = +1.22565802e-01 - 1.94208785e-04 * T + 1.20613864e-07 * T2 - + 2.72401180e-11 * T3; // species 136: IC8KETAB - result += y[136] * - (-2.37786754e+00 + 1.24999274e-01 * T - 9.81048338e-05 * T2 + - 3.95573283e-08 * T3 - 6.48097453e-12 * T4) * - 0.0062416907491901; + species[136] = +1.24999274e-01 - 1.96209668e-04 * T + 1.18671985e-07 * T2 - + 2.59238981e-11 * T3; // species 141: TC4H9COC2H4S - result += y[141] * - (-2.86500441e+00 + 9.45587402e-02 * T - 7.18382514e-05 * T2 + - 2.84095909e-08 * T3 - 4.60883988e-12 * T4) * - 0.0088354833009366; + species[141] = +9.45587402e-02 - 1.43676503e-04 * T + 8.52287727e-08 * T2 - + 1.84353595e-11 * T3; } else { // species 74: TC3H6OCHO - result += y[74] * - (+1.70371287e+01 + 1.54400645e-02 * T - 5.28332886e-06 * T2 + - 8.21085347e-10 * T3 - 4.76898429e-14 * T4) * - 0.0114813198925348; + species[74] = +1.54400645e-02 - 1.05666577e-05 * T + 2.46325604e-09 * T2 - + 1.90759372e-13 * T3; // species 112: IC8H16 - result += y[112] * - (+2.56756746e+01 + 3.41801998e-02 * T - 1.16002952e-05 * T2 + - 1.79195478e-09 * T3 - 1.03613002e-13 * T4) * - 0.0089113851857133; + species[112] = +3.41801998e-02 - 2.32005904e-05 * T + 5.37586434e-09 * T2 - + 4.14452008e-13 * T3; // species 115: BC8H17O2 - result += y[115] * - (+3.09351615e+01 + 3.74102564e-02 * T - 1.29070970e-05 * T2 + - 2.01544850e-09 * T3 - 1.17398911e-13 * T4) * - 0.0068860090068998; + species[115] = +3.74102564e-02 - 2.58141940e-05 * T + 6.04634550e-09 * T2 - + 4.69595644e-13 * T3; // species 116: CC8H17O2 - result += y[116] * - (+3.09721695e+01 + 3.73366082e-02 * T - 1.28724179e-05 * T2 + - 2.00907464e-09 * T3 - 1.16989072e-13 * T4) * - 0.0068860090068998; - // species 118: CC8H17O2H - result += y[118] * - (+3.34492663e+01 + 3.74760859e-02 * T - 1.29495289e-05 * T2 + - 2.02432718e-09 * T3 - 1.18013520e-13 * T4) * - 0.0068385420228407; + species[116] = +3.73366082e-02 - 2.57448358e-05 * T + 6.02722392e-09 * T2 - + 4.67956288e-13 * T3; + // species 118: CC8H17O2H + species[118] = +3.74760859e-02 - 2.58990578e-05 * T + 6.07298154e-09 * T2 - + 4.72054080e-13 * T3; // species 120: AC8H16OOH-A - result += y[120] * - (+3.22733666e+01 + 3.60035914e-02 * T - 1.24584643e-05 * T2 + - 1.94942256e-09 * T3 - 1.13722419e-13 * T4) * - 0.0068860090068998; + species[120] = +3.60035914e-02 - 2.49169286e-05 * T + 5.84826768e-09 * T2 - + 4.54889676e-13 * T3; // species 125: CC8H16OOH-A - result += y[125] * - (+3.30252762e+01 + 3.53441853e-02 * T - 1.22263715e-05 * T2 + - 1.91270947e-09 * T3 - 1.11565017e-13 * T4) * - 0.0068860090068998; + species[125] = +3.53441853e-02 - 2.44527430e-05 * T + 5.73812841e-09 * T2 - + 4.46260068e-13 * T3; // species 136: IC8KETAB - result += y[136] * - (+3.47134000e+01 + 3.41945225e-02 * T - 1.18952719e-05 * T2 + - 1.86805496e-09 * T3 - 1.09255878e-13 * T4) * - 0.0062416907491901; + species[136] = +3.41945225e-02 - 2.37905438e-05 * T + 5.60416488e-09 * T2 - + 4.37023512e-13 * T3; // species 141: TC4H9COC2H4S - result += y[141] * - (+2.44311775e+01 + 2.85604759e-02 * T - 9.86991067e-06 * T2 + - 1.54307557e-09 * T3 - 8.99661771e-14 * T4) * - 0.0088354833009366; + species[141] = +2.85604759e-02 - 1.97398213e-05 * T + 4.62922671e-09 * T2 - + 3.59864708e-13 * T3; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 76: IC4H7OOH - result += y[76] * - (+2.99117402e+00 + 5.03349278e-02 * T - 3.56280061e-05 * T2 + - 1.33952154e-08 * T3 - 2.11053409e-12 * T4) * - 0.0113499648151091; + species[76] = +5.03349278e-02 - 7.12560122e-05 * T + 4.01856462e-08 * T2 - + 8.44213636e-12 * T3; // species 93: XC7H14 - result += y[93] * - (-1.33081497e+00 + 8.21082352e-02 * T - 5.49123303e-05 * T2 + - 1.94284948e-08 * T3 - 2.88886542e-12 * T4) * - 0.0101844402122437; + species[93] = +8.21082352e-02 - 1.09824661e-04 * T + 5.82854844e-08 * T2 - + 1.15554617e-11 * T3; // species 94: YC7H14 - result += y[94] * - (-8.42232649e-01 + 7.89798297e-02 * T - 5.04574475e-05 * T2 + - 1.68934048e-08 * T3 - 2.37201987e-12 * T4) * - 0.0101844402122437; + species[94] = +7.89798297e-02 - 1.00914895e-04 * T + 5.06802144e-08 * T2 - + 9.48807948e-12 * T3; // species 95: XC7H13-Z - result += y[95] * - (-1.64635315e+00 + 8.04509949e-02 * T - 5.44891453e-05 * T2 + - 1.93900770e-08 * T3 - 2.88082382e-12 * T4) * - 0.0102900772784804; + species[95] = +8.04509949e-02 - 1.08978291e-04 * T + 5.81702310e-08 * T2 - + 1.15232953e-11 * T3; // species 103: NEOC5H11O2 - result += y[103] * - (-3.91775516e-01 + 7.52300028e-02 * T - 5.65787545e-05 * T2 + - 2.26724856e-08 * T3 - 3.78445370e-12 * T4) * - 0.0096954654308180; + species[103] = +7.52300028e-02 - 1.13157509e-04 * T + 6.80174568e-08 * T2 - + 1.51378148e-11 * T3; // species 134: CC8H16OOH-AO2 - result += y[134] * - (-6.84583036e-01 + 1.31427913e-01 * T - 1.06588387e-04 * T2 + - 4.54471879e-08 * T3 - 7.94130791e-12 * T4) * - 0.0056427039837490; + species[134] = +1.31427913e-01 - 2.13176774e-04 * T + 1.36341564e-07 * T2 - + 3.17652316e-11 * T3; } else { // species 76: IC4H7OOH - result += y[76] * - (+1.69234564e+01 + 1.78396769e-02 * T - 6.14273279e-06 * T2 + - 9.57895028e-10 * T3 - 5.57438304e-14 * T4) * - 0.0113499648151091; + species[76] = +1.78396769e-02 - 1.22854656e-05 * T + 2.87368508e-09 * T2 - + 2.22975322e-13 * T3; // species 93: XC7H14 - result += y[93] * - (+2.10164030e+01 + 3.15214597e-02 * T - 1.08073947e-05 * T2 + - 1.68040191e-09 * T3 - 9.75892313e-14 * T4) * - 0.0101844402122437; + species[93] = +3.15214597e-02 - 2.16147894e-05 * T + 5.04120573e-09 * T2 - + 3.90356925e-13 * T3; // species 94: YC7H14 - result += y[94] * - (+2.05074323e+01 + 3.19644167e-02 * T - 1.09618778e-05 * T2 + - 1.70463736e-09 * T3 - 9.90036120e-14 * T4) * - 0.0101844402122437; + species[94] = +3.19644167e-02 - 2.19237556e-05 * T + 5.11391208e-09 * T2 - + 3.96014448e-13 * T3; // species 95: XC7H13-Z - result += y[95] * - (+2.06194069e+01 + 2.98279790e-02 * T - 1.02443684e-05 * T2 + - 1.59476927e-09 * T3 - 9.26958038e-14 * T4) * - 0.0102900772784804; + species[95] = +2.98279790e-02 - 2.04887368e-05 * T + 4.78430781e-09 * T2 - + 3.70783215e-13 * T3; // species 103: NEOC5H11O2 - result += y[103] * - (+2.05483317e+01 + 2.46304650e-02 * T - 8.50918788e-06 * T2 + - 1.32989124e-09 * T3 - 7.75131681e-14 * T4) * - 0.0096954654308180; + species[103] = +2.46304650e-02 - 1.70183758e-05 * T + 3.98967372e-09 * T2 - + 3.10052672e-13 * T3; // species 134: CC8H16OOH-AO2 - result += y[134] * - (+3.68128611e+01 + 3.71302833e-02 * T - 1.29166292e-05 * T2 + - 2.02823475e-09 * T3 - 1.18608345e-13 * T4) * - 0.0056427039837490; + species[134] = +3.71302833e-02 - 2.58332584e-05 * T + 6.08470425e-09 * T2 - + 4.74433380e-13 * T3; } // species with midpoint at T=1253 kelvin if (T < 1253) { // species 87: CH3CHCHO - result += y[87] * - (-2.72811212e+00 + 3.80354483e-02 * T - 1.96782132e-05 * T2 + - 5.09554570e-09 * T3 - 7.28789092e-13 * T4) * - 0.0175217269414073; + species[87] = +3.80354483e-02 - 3.93564264e-05 * T + 1.52866371e-08 * T2 - + 2.91515637e-12 * T3; } else { // species 87: CH3CHCHO - result += y[87] * - (+8.27772090e+00 + 1.95687188e-02 * T - 8.47575089e-06 * T2 + - 1.53249728e-09 * T3 - 9.86441542e-14 * T4) * - 0.0175217269414073; + species[87] = +1.95687188e-02 - 1.69515018e-05 * T + 4.59749184e-09 * T2 - + 3.94576617e-13 * T3; } // species with midpoint at T=1398 kelvin if (T < 1398) { // species 100: ACC6H9-A - result += y[100] * - (-1.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + - 2.83599259e-08 * T3 - 5.22870348e-12 * T4) * - 0.0123246814069856; + species[100] = +7.22432674e-02 - 1.24430101e-04 * T + 8.50797777e-08 * T2 - + 2.09148139e-11 * T3; // species 101: ACC6H9-D - result += y[101] * - (-1.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + - 2.83599259e-08 * T3 - 5.22870348e-12 * T4) * - 0.0123246814069856; + species[101] = +7.22432674e-02 - 1.24430101e-04 * T + 8.50797777e-08 * T2 - + 2.09148139e-11 * T3; // species 119: CC8H17O - result += y[119] * - (-3.83187637e+00 + 1.18581554e-01 * T - 9.20889748e-05 * T2 + - 3.74315233e-08 * T3 - 6.21723419e-12 * T4) * - 0.0077385604729808; + species[119] = +1.18581554e-01 - 1.84177950e-04 * T + 1.12294570e-07 * T2 - + 2.48689368e-11 * T3; } else { // species 100: ACC6H9-A - result += y[100] * - (+1.75340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + - 1.08582750e-09 * T3 - 6.29648075e-14 * T4) * - 0.0123246814069856; + species[100] = +2.04761944e-02 - 1.39967200e-05 * T + 3.25748250e-09 * T2 - + 2.51859230e-13 * T3; // species 101: ACC6H9-D - result += y[101] * - (+1.75340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + - 1.08582750e-09 * T3 - 6.29648075e-14 * T4) * - 0.0123246814069856; + species[101] = +2.04761944e-02 - 1.39967200e-05 * T + 3.25748250e-09 * T2 - + 2.51859230e-13 * T3; // species 119: CC8H17O - result += y[119] * - (+2.94459429e+01 + 3.59416431e-02 * T - 1.22687364e-05 * T2 + - 1.90233593e-09 * T3 - 1.10275675e-13 * T4) * - 0.0077385604729808; + species[119] = +3.59416431e-02 - 2.45374728e-05 * T + 5.70700779e-09 * T2 - + 4.41102700e-13 * T3; } // species with midpoint at T=1449 kelvin if (T < 1449) { // species 102: NEOC5H11 - result += y[102] * - (+3.39222761e+00 + 3.54069089e-02 * T + 1.20020080e-05 * T2 - - 2.34112635e-08 * T3 + 6.79995937e-12 * T4) * - 0.0140561966743039; + species[102] = +3.54069089e-02 + 2.40040160e-05 * T - 7.02337905e-08 * T2 + + 2.71998375e-11 * T3; } else { // species 102: NEOC5H11 - result += y[102] * - (+2.03101659e+01 + 2.14646697e-02 * T - 7.72125763e-06 * T2 + - 1.23982682e-09 * T3 - 7.36407564e-14 * T4) * - 0.0140561966743039; + species[102] = +2.14646697e-02 - 1.54425153e-05 * T + 3.71948046e-09 * T2 - + 2.94563026e-13 * T3; } // species with midpoint at T=1403 kelvin if (T < 1403) { // species 128: IC8ETERAB - result += y[128] * - (-7.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + - 3.83545262e-08 * T3 - 6.21761428e-12 * T4) * - 0.0077993994462426; + species[128] = +1.23580877e-01 - 1.91724306e-04 * T + 1.15063579e-07 * T2 - + 2.48704571e-11 * T3; // species 130: IC8ETERBD - result += y[130] * - (-7.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + - 3.83545262e-08 * T3 - 6.21761428e-12 * T4) * - 0.0077993994462426; + species[130] = +1.23580877e-01 - 1.91724306e-04 * T + 1.15063579e-07 * T2 - + 2.48704571e-11 * T3; } else { // species 128: IC8ETERAB - result += y[128] * - (+2.76798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + - 1.91269208e-09 * T3 - 1.11054254e-13 * T4) * - 0.0077993994462426; + species[128] = +3.59323006e-02 - 2.46145314e-05 * T + 5.73807624e-09 * T2 - + 4.44217016e-13 * T3; // species 130: IC8ETERBD - result += y[130] * - (+2.76798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + - 1.91269208e-09 * T3 - 1.11054254e-13 * T4) * - 0.0077993994462426; + species[130] = +3.59323006e-02 - 2.46145314e-05 * T + 5.73807624e-09 * T2 - + 4.44217016e-13 * T3; } // species with midpoint at T=1401 kelvin if (T < 1401) { // species 129: IC8ETERAC - result += y[129] * - (-9.59187284e+00 + 1.28236477e-01 * T - 1.00326484e-04 * T2 + - 4.03884956e-08 * T3 - 6.57333725e-12 * T4) * - 0.0077993994462426; + species[129] = +1.28236477e-01 - 2.00652968e-04 * T + 1.21165487e-07 * T2 - + 2.62933490e-11 * T3; } else { // species 129: IC8ETERAC - result += y[129] * - (+2.74247596e+01 + 3.63922171e-02 * T - 1.24291523e-05 * T2 + - 1.92815283e-09 * T3 - 1.11818455e-13 * T4) * - 0.0077993994462426; + species[129] = +3.63922171e-02 - 2.48583046e-05 * T + 5.78445849e-09 * T2 - + 4.47273820e-13 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[143]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[143]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 143; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -12431,7 +11841,7 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) // species with no change at a midpoint T // species 0: H result += y[0] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 0.9920634920634921; @@ -12439,133 +11849,133 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1000) { // species 1: H2 result += y[1] * - (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - + (+3.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * 0.4960317460317460; // species 2: O result += y[2] * - (+1.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - + (+2.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * 0.0625039064941559; // species 3: O2 result += y[3] * - (+2.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + + (+3.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * 0.0312519532470779; // species 5: H2O result += y[5] * - (+2.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + + (+3.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * 0.0555092978073827; // species 6: HO2 result += y[6] * - (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + (+4.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * 0.0302975216627280; // species 7: H2O2 result += y[7] * - (+2.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - + (+3.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * 0.0293996589639560; // species 21: CH2 result += y[21] * - (+2.76223700e+00 + 1.15981900e-03 * T + 2.48958500e-07 * T2 + + (+3.76223700e+00 + 1.15981900e-03 * T + 2.48958500e-07 * T2 + 8.80083600e-10 * T3 - 7.33243500e-13 * T4) * 0.0712910814857061; // species 22: CH2(S) result += y[22] * - (+2.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + + (+3.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + 2.49255100e-09 * T3 - 1.98126600e-12 * T4) * 0.0712910814857061; // species 30: CH2CO result += y[30] * - (+1.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - + (+2.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * 0.0237885672145967; // species 31: HCCO result += y[31] * - (+4.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - + (+5.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * 0.0243730044602598; // species 47: C3H3 result += y[47] * - (+3.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - + (+4.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * 0.0256036049875823; // species 48: C3H2 result += y[48] * - (+2.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + + (+3.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + 4.26801900e-08 * T3 - 1.48215200e-11 * T4) * 0.0262818996557071; // species 142: N2 result += y[142] * - (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + (+3.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * 0.0356964374955379; } else { // species 1: H2 result += y[1] * - (+1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - + (+2.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * 0.4960317460317460; // species 2: O result += y[2] * - (+1.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + + (+2.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * 0.0625039064941559; // species 3: O2 result += y[3] * - (+2.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + + (+3.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * 0.0312519532470779; // species 5: H2O result += y[5] * - (+1.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + + (+2.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * 0.0555092978073827; // species 6: HO2 result += y[6] * - (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + (+4.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * 0.0302975216627280; // species 7: H2O2 result += y[7] * - (+3.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + + (+4.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * 0.0293996589639560; // species 21: CH2 result += y[21] * - (+2.63640800e+00 + 1.93305700e-03 * T - 1.68701600e-07 * T2 - + (+3.63640800e+00 + 1.93305700e-03 * T - 1.68701600e-07 * T2 - 1.00989900e-10 * T3 + 1.80825600e-14 * T4) * 0.0712910814857061; // species 22: CH2(S) result += y[22] * - (+2.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - + (+3.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - 1.10467300e-10 * T3 + 2.02135000e-14 * T4) * 0.0712910814857061; // species 30: CH2CO result += y[30] * - (+5.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + + (+6.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * 0.0237885672145967; // species 31: HCCO result += y[31] * - (+5.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - + (+6.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * 0.0243730044602598; // species 47: C3H3 result += y[47] * - (+7.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - + (+8.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * 0.0256036049875823; // species 48: C3H2 result += y[48] * - (+6.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - + (+7.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - 6.45559900e-11 * T3 + 1.66388700e-14 * T4) * 0.0262818996557071; // species 142: N2 result += y[142] * - (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + + (+2.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * 0.0356964374955379; } @@ -12574,13 +11984,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1710) { // species 4: OH result += y[4] * - (+2.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + + (+3.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + 3.64407494e-10 * T3 - 1.00195479e-13 * T4) * 0.0587993179279120; } else { // species 4: OH result += y[4] * - (+1.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + + (+2.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + 1.93750704e-11 * T3 - 3.15759847e-16 * T4) * 0.0587993179279120; } @@ -12589,13 +11999,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1429) { // species 8: CO result += y[8] * - (+2.19036352e+00 + 8.94419972e-04 * T - 3.24927563e-08 * T2 - + (+3.19036352e+00 + 8.94419972e-04 * T - 3.24927563e-08 * T2 - 1.04599967e-10 * T3 + 2.41965693e-14 * T4) * 0.0357015351660121; } else { // species 8: CO result += y[8] * - (+2.11216890e+00 + 1.15948283e-03 * T - 3.38480362e-07 * T2 + + (+3.11216890e+00 + 1.15948283e-03 * T - 3.38480362e-07 * T2 + 4.41403098e-11 * T3 - 2.12862228e-15 * T4) * 0.0357015351660121; } @@ -12604,23 +12014,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1380) { // species 9: CO2 result += y[9] * - (+1.57930490e+00 + 8.24684987e-03 * T - 6.42716047e-06 * T2 + + (+2.57930490e+00 + 8.24684987e-03 * T - 6.42716047e-06 * T2 + 2.54637024e-09 * T3 - 4.12030443e-13 * T4) * 0.0227226249176305; // species 49: C3H5O result += y[49] * - (+1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + (+1.19822582e+00 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * 0.0175217269414073; } else { // species 9: CO2 result += y[9] * - (+4.18953018e+00 + 2.06006476e-03 * T - 7.33575324e-07 * T2 + + (+5.18953018e+00 + 2.06006476e-03 * T - 7.33575324e-07 * T2 + 1.17004374e-10 * T3 - 6.91729215e-15 * T4) * 0.0227226249176305; // species 49: C3H5O result += y[49] * - (+9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + (+1.02551752e+01 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * 0.0175217269414073; } @@ -12629,13 +12039,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1486) { // species 10: CH2O result += y[10] * - (+2.00754197e+00 + 3.04729496e-03 * T + 5.25109246e-06 * T2 - + (+3.00754197e+00 + 3.04729496e-03 * T + 5.25109246e-06 * T2 - 5.12019281e-09 * T3 + 1.27133795e-12 * T4) * 0.0333044694598015; } else { // species 10: CH2O result += y[10] * - (+3.02068394e+00 + 5.09903417e-03 * T - 1.76430480e-06 * T2 + + (+4.02068394e+00 + 5.09903417e-03 * T - 1.76430480e-06 * T2 + 2.76025879e-10 * T3 - 1.60998042e-14 * T4) * 0.0333044694598015; } @@ -12644,23 +12054,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1690) { // species 11: HCO result += y[11] * - (+2.81049965e+00 + 8.13269825e-04 * T + 3.13164701e-06 * T2 - + (+3.81049965e+00 + 8.13269825e-04 * T + 3.13164701e-06 * T2 - 2.39478268e-09 * T3 + 5.06894554e-13 * T4) * 0.0344613688055690; // species 14: OCHO result += y[14] * - (+3.52134520e-01 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + + (+1.35213452e+00 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + 3.73679840e-09 * T3 - 4.81014498e-13 * T4) * 0.0222138303307639; } else { // species 11: HCO result += y[11] * - (+2.44148164e+00 + 3.52157719e-03 * T - 1.24136118e-06 * T2 + + (+3.44148164e+00 + 3.52157719e-03 * T - 1.24136118e-06 * T2 + 1.97328644e-10 * T3 - 1.16538616e-14 * T4) * 0.0344613688055690; // species 14: OCHO result += y[14] * - (+5.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + + (+6.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + 2.36429200e-10 * T3 - 1.44167651e-14 * T4) * 0.0222138303307639; } @@ -12669,23 +12079,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1378) { // species 12: HO2CHO result += y[12] * - (+1.42464726e+00 + 2.19706380e-02 * T - 1.68705546e-05 * T2 + + (+2.42464726e+00 + 2.19706380e-02 * T - 1.68705546e-05 * T2 + 6.25612194e-09 * T3 - 9.11645843e-13 * T4) * 0.0161227911776087; // species 79: BC5H11 result += y[79] * - (+1.35820469e+00 + 4.30754444e-02 * T - 1.43015489e-05 * T2 - + (+2.35820469e+00 + 4.30754444e-02 * T - 1.43015489e-05 * T2 - 1.04411703e-09 * T3 + 1.06104659e-12 * T4) * 0.0140561966743039; } else { // species 12: HO2CHO result += y[12] * - (+8.87503878e+00 + 4.64663708e-03 * T - 1.67230522e-06 * T2 + + (+9.87503878e+00 + 4.64663708e-03 * T - 1.67230522e-06 * T2 + 2.68624413e-10 * T3 - 1.59595232e-14 * T4) * 0.0161227911776087; // species 79: BC5H11 result += y[79] * - (+1.28978149e+01 + 2.54963909e-02 * T - 8.78132157e-06 * T2 + + (+1.38978149e+01 + 2.54963909e-02 * T - 8.78132157e-06 * T2 + 1.36944491e-09 * T3 - 7.96929021e-14 * T4) * 0.0140561966743039; } @@ -12694,13 +12104,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1368) { // species 13: O2CHO result += y[13] * - (+2.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + + (+3.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + 1.01716726e-09 * T3 - 2.87487602e-14 * T4) * 0.0163891438311263; } else { // species 13: O2CHO result += y[13] * - (+6.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + + (+7.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + 2.59706693e-10 * T3 - 1.52964699e-14 * T4) * 0.0163891438311263; } @@ -12709,13 +12119,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1399) { // species 15: CH2OH result += y[15] * - (+2.05674228e+00 + 1.19335634e-02 * T - 8.72501303e-06 * T2 + + (+3.05674228e+00 + 1.19335634e-02 * T - 8.72501303e-06 * T2 + 3.82781054e-09 * T3 - 7.22887951e-13 * T4) * 0.0322227234645872; } else { // species 15: CH2OH result += y[15] * - (+4.41875913e+00 + 5.66185244e-03 * T - 1.87471136e-06 * T2 + + (+5.41875913e+00 + 5.66185244e-03 * T - 1.87471136e-06 * T2 + 2.84441938e-10 * T3 - 1.62299798e-14 * T4) * 0.0322227234645872; } @@ -12724,13 +12134,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1509) { // species 16: CH3O result += y[16] * - (+1.23058023e+00 + 8.53178586e-03 * T + 1.02166624e-06 * T2 - + (+2.23058023e+00 + 8.53178586e-03 * T + 1.02166624e-06 * T2 - 3.41046916e-09 * T3 + 9.94691038e-13 * T4) * 0.0322227234645872; } else { // species 16: CH3O result += y[16] * - (+3.64787019e+00 + 6.90830683e-03 * T - 2.34404776e-06 * T2 + + (+4.64787019e+00 + 6.90830683e-03 * T - 2.34404776e-06 * T2 + 3.61994570e-10 * T3 - 2.09253541e-14 * T4) * 0.0322227234645872; } @@ -12739,13 +12149,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1367) { // species 17: CH3O2H result += y[17] * - (+1.83880024e+00 + 1.86096249e-02 * T - 8.48165412e-06 * T2 + + (+2.83880024e+00 + 1.86096249e-02 * T - 8.48165412e-06 * T2 + 1.00387451e-09 * T3 + 1.71612429e-13 * T4) * 0.0208155533814866; } else { // species 17: CH3O2H result += y[17] * - (+7.80409289e+00 + 8.09427218e-03 * T - 2.85843274e-06 * T2 + + (+8.80409289e+00 + 8.09427218e-03 * T - 2.85843274e-06 * T2 + 4.53369754e-10 * T3 - 2.66980707e-14 * T4) * 0.0208155533814866; } @@ -12754,13 +12164,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1365) { // species 18: CH3O2 result += y[18] * - (+2.80497590e+00 + 9.80784660e-03 * T - 3.90940624e-07 * T2 - + (+3.80497590e+00 + 9.80784660e-03 * T - 3.90940624e-07 * T2 - 2.23072602e-09 * T3 + 6.43310820e-13 * T4) * 0.0212616673399528; } else { // species 18: CH3O2 result += y[18] * - (+5.34718801e+00 + 7.92089358e-03 * T - 2.76601913e-06 * T2 + + (+6.34718801e+00 + 7.92089358e-03 * T - 2.76601913e-06 * T2 + 4.35360631e-10 * T3 - 2.54984762e-14 * T4) * 0.0212616673399528; } @@ -12769,23 +12179,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1462) { // species 19: CH4 result += y[19] * - (+2.72113020e+00 - 2.50293289e-03 * T + 1.90246534e-05 * T2 - + (+3.72113020e+00 - 2.50293289e-03 * T + 1.90246534e-05 * T2 - 1.46871253e-08 * T3 + 3.43791152e-12 * T4) * 0.0623324814560868; // species 86: CC5H9O-B result += y[86] * - (+2.19377260e+00 + 4.36720049e-02 * T - 6.98357532e-06 * T2 - + (+3.19377260e+00 + 4.36720049e-02 * T - 6.98357532e-06 * T2 - 1.04919571e-08 * T3 + 3.89181602e-12 * T4) * 0.0117472922491366; } else { // species 19: CH4 result += y[19] * - (+3.09617653e+00 + 7.44330845e-03 * T - 2.63871900e-06 * T2 + + (+4.09617653e+00 + 7.44330845e-03 * T - 2.63871900e-06 * T2 + 4.19577604e-10 * T3 - 2.47508050e-14 * T4) * 0.0623324814560868; // species 86: CC5H9O-B result += y[86] * - (+2.06481795e+01 + 1.80406173e-02 * T - 6.50182738e-06 * T2 + + (+2.16481795e+01 + 1.80406173e-02 * T - 6.50182738e-06 * T2 + 1.04533712e-09 * T3 - 6.21435998e-14 * T4) * 0.0117472922491366; } @@ -12794,83 +12204,83 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1389) { // species 20: CH3 result += y[20] * - (+2.43858162e+00 + 4.07752664e-03 * T + 3.19830994e-07 * T2 - + (+3.43858162e+00 + 4.07752664e-03 * T + 3.19830994e-07 * T2 - 9.47669390e-10 * T3 + 2.21828166e-13 * T4) * 0.0665114732291320; // species 67: TC3H6CHO result += y[67] * - (+8.70527620e-01 + 4.14869677e-02 * T - 2.66815701e-05 * T2 + + (+1.87052762e+00 + 4.14869677e-02 * T - 2.66815701e-05 * T2 + 9.01531610e-09 * T3 - 1.27870633e-12 * T4) * 0.0140648954275025; // species 88: BC6H12 result += y[88] * - (-9.93387632e-01 + 6.41016647e-02 * T - 3.85052017e-05 * T2 + + (+6.61236759e-03 + 6.41016647e-02 * T - 3.85052017e-05 * T2 + 1.17598218e-08 * T3 - 1.46218293e-12 * T4) * 0.0118818469142844; // species 90: C5H10-2 result += y[90] * - (-1.54156055e+00 + 5.39629918e-02 * T - 3.23508738e-05 * T2 + + (-5.41560551e-01 + 5.39629918e-02 * T - 3.23508738e-05 * T2 + 9.77416037e-09 * T3 - 1.18534668e-12 * T4) * 0.0142582162971412; // species 91: IC4H7-I1 result += y[91] * - (+8.76324340e-01 + 3.54486107e-02 * T - 2.13104949e-05 * T2 + + (+1.87632434e+00 + 3.54486107e-02 * T - 2.13104949e-05 * T2 + 6.73400492e-09 * T3 - 9.03166339e-13 * T4) * 0.0181488203266788; // species 96: YC7H13-Y2 result += y[96] * - (-1.30678329e+00 + 7.20691145e-02 * T - 4.20233916e-05 * T2 + + (-3.06783292e-01 + 7.20691145e-02 * T - 4.20233916e-05 * T2 + 1.20050088e-08 * T3 - 1.32605214e-12 * T4) * 0.0102900772784804; // species 122: AC8H16OOH-C result += y[122] * - (+3.78225610e-01 + 1.01363546e-01 * T - 6.53502993e-05 * T2 + + (+1.37822561e+00 + 1.01363546e-01 * T - 6.53502993e-05 * T2 + 2.12486815e-08 * T3 - 2.79452649e-12 * T4) * 0.0068860090068998; // species 126: DC8H16OOH-C result += y[126] * - (+3.78225610e-01 + 1.01363546e-01 * T - 6.53502993e-05 * T2 + + (+1.37822561e+00 + 1.01363546e-01 * T - 6.53502993e-05 * T2 + 2.12486815e-08 * T3 - 2.79452649e-12 * T4) * 0.0068860090068998; } else { // species 20: CH3 result += y[20] * - (+2.51281376e+00 + 5.11412613e-03 * T - 1.67632050e-06 * T2 + + (+3.51281376e+00 + 5.11412613e-03 * T - 1.67632050e-06 * T2 + 2.52495174e-10 * T3 - 1.43302923e-14 * T4) * 0.0665114732291320; // species 67: TC3H6CHO result += y[67] * - (+1.21013047e+01 + 1.66391865e-02 * T - 5.68457623e-06 * T2 + + (+1.31013047e+01 + 1.66391865e-02 * T - 5.68457623e-06 * T2 + 8.81808351e-10 * T3 - 5.11290161e-14 * T4) * 0.0140648954275025; // species 88: BC6H12 result += y[88] * - (+1.63194968e+01 + 2.73143455e-02 * T - 9.32825404e-06 * T2 + + (+1.73194968e+01 + 2.73143455e-02 * T - 9.32825404e-06 * T2 + 1.44663699e-09 * T3 - 8.38619242e-14 * T4) * 0.0118818469142844; // species 90: C5H10-2 result += y[90] * - (+1.31109267e+01 + 2.28348272e-02 * T - 7.78626835e-06 * T2 + + (+1.41109267e+01 + 2.28348272e-02 * T - 7.78626835e-06 * T2 + 1.20627491e-09 * T3 - 6.98795983e-14 * T4) * 0.0142582162971412; // species 91: IC4H7-I1 result += y[91] * - (+1.00957600e+01 + 1.57810049e-02 * T - 5.38419615e-06 * T2 + + (+1.10957600e+01 + 1.57810049e-02 * T - 5.38419615e-06 * T2 + 8.34360121e-10 * T3 - 4.83401481e-14 * T4) * 0.0181488203266788; // species 96: YC7H13-Y2 result += y[96] * - (+1.86153468e+01 + 3.07074105e-02 * T - 1.05530468e-05 * T2 + + (+1.96153468e+01 + 3.07074105e-02 * T - 1.05530468e-05 * T2 + 1.64345959e-09 * T3 - 9.55499728e-14 * T4) * 0.0102900772784804; // species 122: AC8H16OOH-C result += y[122] * - (+2.97262781e+01 + 3.73278652e-02 * T - 1.29171084e-05 * T2 + + (+3.07262781e+01 + 3.73278652e-02 * T - 1.29171084e-05 * T2 + 2.02116922e-09 * T3 - 1.17905143e-13 * T4) * 0.0068860090068998; // species 126: DC8H16OOH-C result += y[126] * - (+2.97262781e+01 + 3.73278652e-02 * T - 1.29171084e-05 * T2 + + (+3.07262781e+01 + 3.73278652e-02 * T - 1.29171084e-05 * T2 + 2.02116922e-09 * T3 - 1.17905143e-13 * T4) * 0.0068860090068998; } @@ -12879,13 +12289,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1383) { // species 23: C2H6 result += y[23] * - (-9.52137680e-01 + 2.40569127e-02 * T - 1.15155912e-05 * T2 + + (+4.78623203e-02 + 2.40569127e-02 * T - 1.15155912e-05 * T2 + 2.48666238e-09 * T3 - 1.78343944e-13 * T4) * 0.0332557366145660; } else { // species 23: C2H6 result += y[23] * - (+5.05972630e+00 + 1.30382837e-02 * T - 4.48103942e-06 * T2 + + (+6.05972630e+00 + 1.30382837e-02 * T - 4.48103942e-06 * T2 + 6.97762095e-10 * T3 - 4.05606353e-14 * T4) * 0.0332557366145660; } @@ -12894,43 +12304,43 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1387) { // species 24: C2H5 result += y[24] * - (+3.27302170e-01 + 1.76656753e-02 * T - 6.14926558e-06 * T2 - + (+1.32730217e+00 + 1.76656753e-02 * T - 6.14926558e-06 * T2 - 3.01143466e-10 * T3 + 4.38617775e-13 * T4) * 0.0344091941366733; // species 33: C2H5O2 result += y[33] * - (+1.58630333e+00 + 2.61836362e-02 * T - 1.68306193e-05 * T2 + + (+2.58630333e+00 + 2.61836362e-02 * T - 1.68306193e-05 * T2 + 6.08749295e-09 * T3 - 9.57302040e-13 * T4) * 0.0163773337700622; // species 61: IC4H9O2 result += y[61] * - (+2.14342930e-01 + 5.45388311e-02 * T - 3.67001593e-05 * T2 + + (+1.21434293e+00 + 5.45388311e-02 * T - 3.67001593e-05 * T2 + 1.34131042e-08 * T3 - 2.11741793e-12 * T4) * 0.0112215813452432; // species 69: IC4KETII result += y[69] * - (+1.55016140e-01 + 6.10622345e-02 * T - 4.49711323e-05 * T2 + + (+1.15501614e+00 + 6.10622345e-02 * T - 4.49711323e-05 * T2 + 1.70514654e-08 * T3 - 2.65948602e-12 * T4) * 0.0096056865664473; } else { // species 24: C2H5 result += y[24] * - (+4.88784390e+00 + 1.03076793e-02 * T - 3.46844396e-06 * T2 + + (+5.88784390e+00 + 1.03076793e-02 * T - 3.46844396e-06 * T2 + 5.32499257e-10 * T3 - 3.06512651e-14 * T4) * 0.0344091941366733; // species 33: C2H5O2 result += y[33] * - (+7.77641329e+00 + 1.18767163e-02 * T - 3.87683050e-06 * T2 + + (+8.77641329e+00 + 1.18767163e-02 * T - 3.87683050e-06 * T2 + 5.83210754e-10 * T3 - 3.31006724e-14 * T4) * 0.0163773337700622; // species 61: IC4H9O2 result += y[61] * - (+1.49741221e+01 + 2.13534740e-02 * T - 7.39001105e-06 * T2 + + (+1.59741221e+01 + 2.13534740e-02 * T - 7.39001105e-06 * T2 + 1.15624411e-09 * T3 - 6.74408046e-14 * T4) * 0.0112215813452432; // species 69: IC4KETII result += y[69] * - (+1.85143059e+01 + 1.82377395e-02 * T - 6.38908606e-06 * T2 + + (+1.95143059e+01 + 1.82377395e-02 * T - 6.38908606e-06 * T2 + 1.00801571e-09 * T3 - 5.91440350e-14 * T4) * 0.0096056865664473; } @@ -12939,73 +12349,73 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1395) { // species 25: C2H4 result += y[25] * - (-7.66120313e-01 + 1.96334647e-02 * T - 1.16833214e-05 * T2 + + (+2.33879687e-01 + 1.96334647e-02 * T - 1.16833214e-05 * T2 + 3.64246453e-09 * T3 - 4.77442715e-13 * T4) * 0.0356455407428531; // species 26: C2H3 result += y[26] * - (+2.53297240e-01 + 1.56258370e-02 * T - 1.07803879e-05 * T2 + + (+1.25329724e+00 + 1.56258370e-02 * T - 1.07803879e-05 * T2 + 4.18054634e-09 * T3 - 7.01360362e-13 * T4) * 0.0369740442209569; // species 85: AC5H9O-C result += y[85] * - (-2.71420068e+00 + 6.90797467e-02 * T - 5.47098033e-05 * T2 + + (-1.71420068e+00 + 6.90797467e-02 * T - 5.47098033e-05 * T2 + 2.21062909e-08 * T3 - 3.58067814e-12 * T4) * 0.0117472922491366; // species 99: ACC6H10 result += y[99] * - (-1.76252396e+00 + 6.76164058e-02 * T - 5.21691523e-05 * T2 + + (-7.62523956e-01 + 6.76164058e-02 * T - 5.21691523e-05 * T2 + 2.17987069e-08 * T3 - 3.79061510e-12 * T4) * 0.0121734472767998; // species 123: BC8H16OOH-A result += y[123] * - (-4.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + + (-3.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + 4.32557714e-08 * T3 - 7.44990097e-12 * T4) * 0.0068860090068998; // species 124: BC8H16OOH-D result += y[124] * - (-4.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + + (-3.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + 4.32557714e-08 * T3 - 7.44990097e-12 * T4) * 0.0068860090068998; // species 139: IC8KETDB result += y[139] * - (-3.64616572e+00 + 1.26354081e-01 * T - 1.00157081e-04 * T2 + + (-2.64616572e+00 + 1.26354081e-01 * T - 1.00157081e-04 * T2 + 4.07840374e-08 * T3 - 6.73818789e-12 * T4) * 0.0062416907491901; } else { // species 25: C2H4 result += y[25] * - (+4.22176372e+00 + 8.96137303e-03 * T - 3.04868886e-06 * T2 + + (+5.22176372e+00 + 8.96137303e-03 * T - 3.04868886e-06 * T2 + 4.71465524e-10 * T3 - 2.72739592e-14 * T4) * 0.0356455407428531; // species 26: C2H3 result += y[26] * - (+4.07331248e+00 + 6.58316278e-03 * T - 2.23762924e-06 * T2 + + (+5.07331248e+00 + 6.58316278e-03 * T - 2.23762924e-06 * T2 + 3.45803379e-10 * T3 - 1.99940490e-14 * T4) * 0.0369740442209569; // species 85: AC5H9O-C result += y[85] * - (+1.75587275e+01 + 1.84066669e-02 * T - 6.13501346e-06 * T2 + + (+1.85587275e+01 + 1.84066669e-02 * T - 6.13501346e-06 * T2 + 9.37166339e-10 * T3 - 5.37971701e-14 * T4) * 0.0117472922491366; // species 99: ACC6H10 result += y[99] * - (+1.61179863e+01 + 2.28897637e-02 * T - 7.81690438e-06 * T2 + + (+1.71179863e+01 + 2.28897637e-02 * T - 7.81690438e-06 * T2 + 1.21213325e-09 * T3 - 7.02598741e-14 * T4) * 0.0121734472767998; // species 123: BC8H16OOH-A result += y[123] * - (+3.19649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + + (+3.29649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + 1.92175602e-09 * T3 - 1.12143669e-13 * T4) * 0.0068860090068998; // species 124: BC8H16OOH-D result += y[124] * - (+3.19649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + + (+3.29649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + 1.92175602e-09 * T3 - 1.12143669e-13 * T4) * 0.0068860090068998; // species 139: IC8KETDB result += y[139] * - (+3.37542216e+01 + 3.41135713e-02 * T - 1.18569613e-05 * T2 + + (+3.47542216e+01 + 3.41135713e-02 * T - 1.18569613e-05 * T2 + 1.86098174e-09 * T3 - 1.08799437e-13 * T4) * 0.0062416907491901; } @@ -13014,23 +12424,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1407) { // species 27: C2H2 result += y[27] * - (+1.06742667e+00 + 1.46568506e-02 * T - 1.52947063e-05 * T2 + + (+2.06742667e+00 + 1.46568506e-02 * T - 1.52947063e-05 * T2 + 8.30965761e-09 * T3 - 1.72932175e-12 * T4) * 0.0384054074813734; // species 50: C3H6OOH2-1 result += y[50] * - (+1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + (+2.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + 1.72381453e-08 * T3 - 3.07968979e-12 * T4) * 0.0133178845872122; } else { // species 27: C2H2 result += y[27] * - (+3.98265164e+00 + 4.25992930e-03 * T - 1.37483523e-06 * T2 + + (+4.98265164e+00 + 4.25992930e-03 * T - 1.37483523e-06 * T2 + 2.04717964e-10 * T3 - 1.15191740e-14 * T4) * 0.0384054074813734; // species 50: C3H6OOH2-1 result += y[50] * - (+1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + (+1.42163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + 7.29133134e-10 * T3 - 4.17761973e-14 * T4) * 0.0133178845872122; } @@ -13039,13 +12449,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1377) { // species 28: CH3CHO result += y[28] * - (+7.70600350e-01 + 1.84475161e-02 * T - 7.24138162e-06 * T2 + + (+1.77060035e+00 + 1.84475161e-02 * T - 7.24138162e-06 * T2 + 2.34364561e-10 * T3 + 3.35543891e-13 * T4) * 0.0226999296302181; } else { // species 28: CH3CHO result += y[28] * - (+5.98518866e+00 + 9.67897787e-03 * T - 3.31841954e-06 * T2 + + (+6.98518866e+00 + 9.67897787e-03 * T - 3.31841954e-06 * T2 + 5.16025901e-10 * T3 - 2.99725903e-14 * T4) * 0.0226999296302181; } @@ -13054,23 +12464,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1371) { // species 29: CH3CO result += y[29] * - (+1.52884150e+00 + 1.37152173e-02 * T - 4.28607476e-06 * T2 - + (+2.52884150e+00 + 1.37152173e-02 * T - 4.28607476e-06 * T2 - 7.71684278e-10 * T3 + 4.83836380e-13 * T4) * 0.0232315019165989; // species 53: C3KET21 result += y[53] * - (+3.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + + (+4.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + 4.70695431e-09 * T3 - 3.69753807e-13 * T4) * 0.0111014898199338; } else { // species 29: CH3CO result += y[29] * - (+5.56682466e+00 + 7.55308669e-03 * T - 2.59966784e-06 * T2 + + (+6.56682466e+00 + 7.55308669e-03 * T - 2.59966784e-06 * T2 + 4.05334994e-10 * T3 - 2.35876164e-14 * T4) * 0.0232315019165989; // species 53: C3KET21 result += y[53] * - (+1.46377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + + (+1.56377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + 8.07076119e-10 * T3 - 4.75295650e-14 * T4) * 0.0111014898199338; } @@ -13079,153 +12489,153 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1393) { // species 32: C2H5O result += y[32] * - (-7.12570978e-01 + 2.86500918e-02 * T - 1.83857008e-05 * T2 + + (+2.87429022e-01 + 2.86500918e-02 * T - 1.83857008e-05 * T2 + 6.03096179e-09 * T3 - 8.04562643e-13 * T4) * 0.0221921395441735; // species 37: C2H3CHO result += y[37] * - (-7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + (+2.92355162e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * 0.0178367579908676; // species 59: IC4H7 result += y[59] * - (-1.00072088e+00 + 4.36495730e-02 * T - 3.16385877e-05 * T2 + + (-7.20881697e-04 + 4.36495730e-02 * T - 3.16385877e-05 * T2 + 1.23984983e-08 * T3 - 2.04378360e-12 * T4) * 0.0181488203266788; // species 82: CC5H10 result += y[82] * - (-2.83685605e+00 + 6.07709466e-02 * T - 4.21592576e-05 * T2 + + (-1.83685605e+00 + 6.07709466e-02 * T - 4.21592576e-05 * T2 + 1.56103972e-08 * T3 - 2.43142766e-12 * T4) * 0.0142582162971412; // species 89: CC6H12 result += y[89] * - (-2.31890347e+00 + 6.85974519e-02 * T - 4.39881674e-05 * T2 + + (-1.31890347e+00 + 6.85974519e-02 * T - 4.39881674e-05 * T2 + 1.47291905e-08 * T3 - 2.05794505e-12 * T4) * 0.0118818469142844; // species 104: NEOC5H10OOH result += y[104] * - (-1.60522094e+00 + 7.95912576e-02 * T - 6.23765713e-05 * T2 + + (-6.05220938e-01 + 7.95912576e-02 * T - 6.23765713e-05 * T2 + 2.53893962e-08 * T3 - 4.22581104e-12 * T4) * 0.0096954654308180; // species 109: BC8H17 result += y[109] * - (-4.09104262e+00 + 1.02318896e-01 * T - 6.84858873e-05 * T2 + + (-3.09104262e+00 + 1.02318896e-01 * T - 6.84858873e-05 * T2 + 2.30183940e-08 * T3 - 3.07013080e-12 * T4) * 0.0088320497421041; // species 114: AC8H17O2 result += y[114] * - (-2.78614072e+00 + 1.14754903e-01 * T - 8.50604719e-05 * T2 + + (-1.78614072e+00 + 1.14754903e-01 * T - 8.50604719e-05 * T2 + 3.34040935e-08 * T3 - 5.45173228e-12 * T4) * 0.0068860090068998; // species 117: DC8H17O2 result += y[117] * - (-2.78614072e+00 + 1.14754903e-01 * T - 8.50604719e-05 * T2 + + (-1.78614072e+00 + 1.14754903e-01 * T - 8.50604719e-05 * T2 + 3.34040935e-08 * T3 - 5.45173228e-12 * T4) * 0.0068860090068998; // species 131: AC8H16OOH-BO2 result += y[131] * - (-2.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + + (-1.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + 4.54644888e-08 * T3 - 7.86976880e-12 * T4) * 0.0056427039837490; // species 132: BC8H16OOH-AO2 result += y[132] * - (-2.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + + (-1.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + 4.54644888e-08 * T3 - 7.86976880e-12 * T4) * 0.0056427039837490; // species 133: BC8H16OOH-DO2 result += y[133] * - (-2.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + + (-1.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + 4.54644888e-08 * T3 - 7.86976880e-12 * T4) * 0.0056427039837490; // species 135: DC8H16OOH-BO2 result += y[135] * - (-2.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + + (-1.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + 4.54644888e-08 * T3 - 7.86976880e-12 * T4) * 0.0056427039837490; // species 137: IC8KETBA result += y[137] * - (-4.65722567e+00 + 1.27159677e-01 * T - 1.00732622e-04 * T2 + + (-3.65722567e+00 + 1.27159677e-01 * T - 1.00732622e-04 * T2 + 4.13367943e-08 * T3 - 6.92386575e-12 * T4) * 0.0062416907491901; // species 138: IC8KETBD result += y[138] * - (-4.65722567e+00 + 1.27159677e-01 * T - 1.00732622e-04 * T2 + + (-3.65722567e+00 + 1.27159677e-01 * T - 1.00732622e-04 * T2 + 4.13367943e-08 * T3 - 6.92386575e-12 * T4) * 0.0062416907491901; } else { // species 32: C2H5O result += y[32] * - (+7.23717244e+00 + 1.10885879e-02 * T - 3.78808372e-06 * T2 + + (+8.23717244e+00 + 1.10885879e-02 * T - 3.78808372e-06 * T2 + 5.87613473e-10 * T3 - 3.40712889e-14 * T4) * 0.0221921395441735; // species 37: C2H3CHO result += y[37] * - (+9.41849590e+00 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + + (+1.04184959e+01 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + 5.16279203e-10 * T3 - 3.01587291e-14 * T4) * 0.0178367579908676; // species 59: IC4H7 result += y[59] * - (+1.06382753e+01 + 1.57681299e-02 * T - 5.38538858e-06 * T2 + + (+1.16382753e+01 + 1.57681299e-02 * T - 5.38538858e-06 * T2 + 8.35172927e-10 * T3 - 4.84141083e-14 * T4) * 0.0181488203266788; // species 82: CC5H10 result += y[82] * - (+1.36491909e+01 + 2.25422061e-02 * T - 7.72053001e-06 * T2 + + (+1.46491909e+01 + 2.25422061e-02 * T - 7.72053001e-06 * T2 + 1.19958604e-09 * T3 - 6.96317745e-14 * T4) * 0.0142582162971412; // species 89: CC6H12 result += y[89] * - (+1.62953713e+01 + 2.74904466e-02 * T - 9.42213872e-06 * T2 + + (+1.72953713e+01 + 2.74904466e-02 * T - 9.42213872e-06 * T2 + 1.46464229e-09 * T3 - 8.50427572e-14 * T4) * 0.0118818469142844; // species 104: NEOC5H10OOH result += y[104] * - (+2.15938496e+01 + 2.26535559e-02 * T - 7.87044393e-06 * T2 + + (+2.25938496e+01 + 2.26535559e-02 * T - 7.87044393e-06 * T2 + 1.23486461e-09 * T3 - 7.21749471e-14 * T4) * 0.0096954654308180; // species 109: BC8H17 result += y[109] * - (+2.54569179e+01 + 3.55420752e-02 * T - 1.20520984e-05 * T2 + + (+2.64569179e+01 + 3.55420752e-02 * T - 1.20520984e-05 * T2 + 1.86089357e-09 * T3 - 1.07571894e-13 * T4) * 0.0088320497421041; // species 114: AC8H17O2 result += y[114] * - (+2.92815958e+01 + 3.78729072e-02 * T - 1.30468383e-05 * T2 + + (+3.02815958e+01 + 3.78729072e-02 * T - 1.30468383e-05 * T2 + 2.03524213e-09 * T3 - 1.18471267e-13 * T4) * 0.0068860090068998; // species 117: DC8H17O2 result += y[117] * - (+2.92815958e+01 + 3.78729072e-02 * T - 1.30468383e-05 * T2 + + (+3.02815958e+01 + 3.78729072e-02 * T - 1.30468383e-05 * T2 + 2.03524213e-09 * T3 - 1.18471267e-13 * T4) * 0.0068860090068998; // species 131: AC8H16OOH-BO2 result += y[131] * - (+3.58372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + + (+3.68372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + 2.02329750e-09 * T3 - 1.18291456e-13 * T4) * 0.0056427039837490; // species 132: BC8H16OOH-AO2 result += y[132] * - (+3.58372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + + (+3.68372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + 2.02329750e-09 * T3 - 1.18291456e-13 * T4) * 0.0056427039837490; // species 133: BC8H16OOH-DO2 result += y[133] * - (+3.58372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + + (+3.68372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + 2.02329750e-09 * T3 - 1.18291456e-13 * T4) * 0.0056427039837490; // species 135: DC8H16OOH-BO2 result += y[135] * - (+3.58372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + + (+3.68372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + 2.02329750e-09 * T3 - 1.18291456e-13 * T4) * 0.0056427039837490; // species 137: IC8KETBA result += y[137] * - (+3.26880261e+01 + 3.51530815e-02 * T - 1.22449632e-05 * T2 + + (+3.36880261e+01 + 3.51530815e-02 * T - 1.22449632e-05 * T2 + 1.92459229e-09 * T3 - 1.12625930e-13 * T4) * 0.0062416907491901; // species 138: IC8KETBD result += y[138] * - (+3.26880261e+01 + 3.51530815e-02 * T - 1.22449632e-05 * T2 + + (+3.36880261e+01 + 3.51530815e-02 * T - 1.22449632e-05 * T2 + 1.92459229e-09 * T3 - 1.12625930e-13 * T4) * 0.0062416907491901; } @@ -13234,13 +12644,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1492) { // species 34: C2H3O1-2 result += y[34] * - (-2.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + + (-1.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + 1.00522325e-08 * T3 - 1.61259036e-12 * T4) * 0.0232315019165989; } else { // species 34: C2H3O1-2 result += y[34] * - (+5.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + + (+6.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + 3.32190767e-10 * T3 - 1.87124555e-14 * T4) * 0.0232315019165989; } @@ -13249,23 +12659,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1382) { // species 35: CH3COCH3 result += y[35] * - (+2.45274080e-01 + 2.99760255e-02 * T - 1.40026661e-05 * T2 + + (+1.24527408e+00 + 2.99760255e-02 * T - 1.40026661e-05 * T2 + 2.16453512e-09 * T3 + 1.27637295e-13 * T4) * 0.0172176308539945; // species 44: C3H5-T result += y[44] * - (+1.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + + (+2.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + 4.76906187e-10 * T3 + 2.70398536e-13 * T4) * 0.0243468945535997; } else { // species 35: CH3COCH3 result += y[35] * - (+8.62674379e+00 + 1.45519245e-02 * T - 4.97749457e-06 * T2 + + (+9.62674379e+00 + 1.45519245e-02 * T - 4.97749457e-06 * T2 + 7.72794591e-10 * T3 - 4.48367165e-14 * T4) * 0.0172176308539945; // species 44: C3H5-T result += y[44] * - (+6.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + + (+7.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + 6.18947395e-10 * T3 - 3.58215018e-14 * T4) * 0.0243468945535997; } @@ -13274,63 +12684,63 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1388) { // species 36: CH3COCH2 result += y[36] * - (+2.23372510e-01 + 3.24546742e-02 * T - 2.13542518e-05 * T2 + + (+1.22337251e+00 + 3.24546742e-02 * T - 2.13542518e-05 * T2 + 6.96777735e-09 * T3 - 8.99160299e-13 * T4) * 0.0175217269414073; // species 41: C3H6 result += y[41] * - (-6.05384556e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + (+3.94615444e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * 0.0237636938285687; // species 52: IC3H7O2 result += y[52] * - (+4.99416390e-01 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + + (+1.49941639e+00 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + 1.29687136e-08 * T3 - 2.23370569e-12 * T4) * 0.0133178845872122; // species 58: IC4H8 result += y[58] * - (-6.15668270e-02 + 3.90547287e-02 * T - 2.16437148e-05 * T2 + + (+9.38433173e-01 + 3.90547287e-02 * T - 2.16437148e-05 * T2 + 5.87267077e-09 * T3 - 6.14435479e-13 * T4) * 0.0178227703714265; // species 60: TC4H9O2 result += y[60] * - (+8.74258300e-02 + 5.82780709e-02 * T - 4.33292697e-05 * T2 + + (+1.08742583e+00 + 5.82780709e-02 * T - 4.33292697e-05 * T2 + 1.76892535e-08 * T3 - 3.06769606e-12 * T4) * 0.0112215813452432; // species 62: IC4H8O2H-I result += y[62] * - (-5.21520700e-03 + 5.89212240e-02 * T - 4.25202225e-05 * T2 + + (+9.94784793e-01 + 5.89212240e-02 * T - 4.25202225e-05 * T2 + 1.61370574e-08 * T3 - 2.55904902e-12 * T4) * 0.0112215813452432; } else { // species 36: CH3COCH2 result += y[36] * - (+9.88924770e+00 + 1.11540675e-02 * T - 3.85516785e-06 * T2 + + (+1.08892477e+01 + 1.11540675e-02 * T - 3.85516785e-06 * T2 + 6.02834048e-10 * T3 - 3.51533449e-14 * T4) * 0.0175217269414073; // species 41: C3H6 result += y[41] * - (+7.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + (+8.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * 0.0237636938285687; // species 52: IC3H7O2 result += y[52] * - (+1.22493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + + (+1.32493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + 8.87336340e-10 * T3 - 5.17361535e-14 * T4) * 0.0133178845872122; // species 58: IC4H8 result += y[58] * - (+1.02258330e+01 + 1.81795798e-02 * T - 6.20348592e-06 * T2 + + (+1.12258330e+01 + 1.81795798e-02 * T - 6.20348592e-06 * T2 + 9.61444458e-10 * T3 - 5.57088057e-14 * T4) * 0.0178227703714265; // species 60: TC4H9O2 result += y[60] * - (+1.57061556e+01 + 2.07327780e-02 * T - 7.17596169e-06 * T2 + + (+1.67061556e+01 + 2.07327780e-02 * T - 7.17596169e-06 * T2 + 1.12282473e-09 * T3 - 6.54941386e-14 * T4) * 0.0112215813452432; // species 62: IC4H8O2H-I result += y[62] * - (+1.70246456e+01 + 1.93668264e-02 * T - 6.74676496e-06 * T2 + + (+1.80246456e+01 + 1.93668264e-02 * T - 6.74676496e-06 * T2 + 1.06040129e-09 * T3 - 6.20506445e-14 * T4) * 0.0112215813452432; } @@ -13339,13 +12749,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1402) { // species 38: C2H3CO result += y[38] * - (+3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + (+1.36242013e+00 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * 0.0181633246149375; } else { // species 38: C2H3CO result += y[38] * - (+8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + (+9.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * 0.0181633246149375; } @@ -13354,13 +12764,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1362) { // species 39: C2H5CO result += y[39] * - (+7.35352246e+00 - 4.08739727e-03 * T + 3.64217954e-05 * T2 - + (+8.35352246e+00 - 4.08739727e-03 * T + 3.64217954e-05 * T2 - 2.72457713e-08 * T3 + 6.06440266e-12 * T4) * 0.0175217269414073; } else { // species 39: C2H5CO result += y[39] * - (+9.01474180e+00 + 1.61527961e-02 * T - 6.62976122e-06 * T2 + + (+1.00147418e+01 + 1.61527961e-02 * T - 6.62976122e-06 * T2 + 1.15290667e-09 * T3 - 7.21263458e-14 * T4) * 0.0175217269414073; } @@ -13369,13 +12779,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1373) { // species 40: IC3H7 result += y[40] * - (+6.34175890e-01 + 2.40171372e-02 * T - 4.72808067e-06 * T2 - + (+1.63417589e+00 + 2.40171372e-02 * T - 4.72808067e-06 * T2 - 3.24354603e-09 * T3 + 1.23539044e-12 * T4) * 0.0232077792476038; } else { // species 40: IC3H7 result += y[40] * - (+7.14705217e+00 + 1.58727106e-02 * T - 5.44611541e-06 * T2 + + (+8.14705217e+00 + 1.58727106e-02 * T - 5.44611541e-06 * T2 + 8.47207689e-10 * T3 - 4.92178752e-14 * T4) * 0.0232077792476038; } @@ -13384,63 +12794,63 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1397) { // species 42: C3H5-A result += y[42] * - (-1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + (-5.29131958e-01 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * 0.0243468945535997; // species 63: TC4H9O result += y[63] * - (-1.53208407e+00 + 5.71613469e-02 * T - 4.20177228e-05 * T2 + + (-5.32084074e-01 + 5.71613469e-02 * T - 4.20177228e-05 * T2 + 1.63745425e-08 * T3 - 2.64124700e-12 * T4) * 0.0136770840456815; // species 73: IC3H5CO result += y[73] * - (+8.50970690e-01 + 4.18855846e-02 * T - 3.62553731e-05 * T2 + + (+1.85097069e+00 + 4.18855846e-02 * T - 3.62553731e-05 * T2 + 1.65690659e-08 * T3 - 3.05850846e-12 * T4) * 0.0144753412561701; // species 75: IC3H6CO result += y[75] * - (+1.28039055e+00 + 4.17016989e-02 * T - 3.25089661e-05 * T2 + + (+2.28039055e+00 + 4.17016989e-02 * T - 3.25089661e-05 * T2 + 1.37243419e-08 * T3 - 2.40573132e-12 * T4) * 0.0142671669686550; // species 106: TC4H9CO result += y[106] * - (-1.97783336e+00 + 6.40573484e-02 * T - 4.66408868e-05 * T2 + + (-9.77833363e-01 + 6.40573484e-02 * T - 4.66408868e-05 * T2 + 1.72142682e-08 * T3 - 2.55681305e-12 * T4) * 0.0117472922491366; // species 113: JC8H16 result += y[113] * - (-4.31862122e+00 + 1.04315305e-01 * T - 7.64763013e-05 * T2 + + (-3.31862122e+00 + 1.04315305e-01 * T - 7.64763013e-05 * T2 + 2.92169219e-08 * T3 - 4.56913862e-12 * T4) * 0.0089113851857133; } else { // species 42: C3H5-A result += y[42] * - (+7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + (+8.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * 0.0243468945535997; // species 63: TC4H9O result += y[63] * - (+1.40819361e+01 + 1.94454128e-02 * T - 6.61333610e-06 * T2 + + (+1.50819361e+01 + 1.94454128e-02 * T - 6.61333610e-06 * T2 + 1.02279160e-09 * T3 - 5.91796928e-14 * T4) * 0.0136770840456815; // species 73: IC3H5CO result += y[73] * - (+1.20667437e+01 + 1.16704244e-02 * T - 3.99106523e-06 * T2 + + (+1.30667437e+01 + 1.16704244e-02 * T - 3.99106523e-06 * T2 + 6.19498148e-10 * T3 - 3.59348249e-14 * T4) * 0.0144753412561701; // species 75: IC3H6CO result += y[75] * - (+1.22548232e+01 + 1.40142787e-02 * T - 4.78910215e-06 * T2 + + (+1.32548232e+01 + 1.40142787e-02 * T - 4.78910215e-06 * T2 + 7.42924342e-10 * T3 - 4.30737566e-14 * T4) * 0.0142671669686550; // species 106: TC4H9CO result += y[106] * - (+1.69864364e+01 + 1.94014364e-02 * T - 6.66715870e-06 * T2 + + (+1.79864364e+01 + 1.94014364e-02 * T - 6.66715870e-06 * T2 + 1.03859646e-09 * T3 - 6.04064572e-14 * T4) * 0.0117472922491366; // species 113: JC8H16 result += y[113] * - (+2.50101527e+01 + 3.39703243e-02 * T - 1.15422451e-05 * T2 + + (+2.60101527e+01 + 3.39703243e-02 * T - 1.15422451e-05 * T2 + 1.78422814e-09 * T3 - 1.03212200e-13 * T4) * 0.0089113851857133; } @@ -13449,93 +12859,93 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1390) { // species 43: C3H5-S result += y[43] * - (+3.28073350e-01 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + + (+1.32807335e+00 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + 4.74345565e-09 * T3 - 6.24666084e-13 * T4) * 0.0243468945535997; // species 64: TC4H9O2H result += y[64] * - (-8.85494068e-01 + 6.71507854e-02 * T - 5.15578410e-05 * T2 + + (+1.14505932e-01 + 6.71507854e-02 * T - 5.15578410e-05 * T2 + 2.10256365e-08 * T3 - 3.56467024e-12 * T4) * 0.0110960697720867; // species 71: IC4H6OH result += y[71] * - (-1.36628773e-01 + 4.68711282e-02 * T - 3.43580339e-05 * T2 + + (+8.63371227e-01 + 4.68711282e-02 * T - 3.43580339e-05 * T2 + 1.33031052e-08 * T3 - 2.13914975e-12 * T4) * 0.0140648954275025; // species 84: CC5H9-B result += y[84] * - (-2.34298383e+00 + 5.40081867e-02 * T - 3.39256098e-05 * T2 + + (-1.34298383e+00 + 5.40081867e-02 * T - 3.39256098e-05 * T2 + 1.08403555e-08 * T3 - 1.41074687e-12 * T4) * 0.0144661275623128; // species 98: YC7H15O2 result += y[98] * - (-1.17619423e+00 + 9.72567634e-02 * T - 7.10835784e-05 * T2 + + (-1.76194227e-01 + 9.72567634e-02 * T - 7.10835784e-05 * T2 + 2.80486966e-08 * T3 - 4.66877903e-12 * T4) * 0.0076222417012843; // species 110: CC8H17 result += y[110] * - (-1.09731597e+00 + 8.92653724e-02 * T - 5.12873814e-05 * T2 + + (-9.73159697e-02 + 8.92653724e-02 * T - 5.12873814e-05 * T2 + 1.37640528e-08 * T3 - 1.27788396e-12 * T4) * 0.0088320497421041; // species 121: AC8H16OOH-B result += y[121] * - (-3.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + + (-2.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + 3.10689399e-08 * T3 - 4.59880303e-12 * T4) * 0.0068860090068998; // species 127: DC8H16OOH-B result += y[127] * - (-3.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + + (-2.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + 3.10689399e-08 * T3 - 4.59880303e-12 * T4) * 0.0068860090068998; // species 140: IC3H7COC3H6-T result += y[140] * - (-1.66047923e+00 + 8.38430170e-02 * T - 5.79348944e-05 * T2 + + (-6.60479235e-01 + 8.38430170e-02 * T - 5.79348944e-05 * T2 + 2.10237414e-08 * T3 - 3.18960231e-12 * T4) * 0.0088354833009366; } else { // species 43: C3H5-S result += y[43] * - (+6.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + + (+7.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + 5.93982677e-10 * T3 - 3.43567175e-14 * T4) * 0.0243468945535997; // species 64: TC4H9O2H result += y[64] * - (+1.81617041e+01 + 2.09157249e-02 * T - 7.27346821e-06 * T2 + + (+1.91617041e+01 + 2.09157249e-02 * T - 7.27346821e-06 * T2 + 1.14180989e-09 * T3 - 6.67577135e-14 * T4) * 0.0110960697720867; // species 71: IC4H6OH result += y[71] * - (+1.30310926e+01 + 1.55317541e-02 * T - 5.32754961e-06 * T2 + + (+1.40310926e+01 + 1.55317541e-02 * T - 5.32754961e-06 * T2 + 8.28785902e-10 * T3 - 4.81545257e-14 * T4) * 0.0140648954275025; // species 84: CC5H9-B result += y[84] * - (+1.27488177e+01 + 2.12968668e-02 * T - 7.31667105e-06 * T2 + + (+1.37488177e+01 + 2.12968668e-02 * T - 7.31667105e-06 * T2 + 1.13927710e-09 * T3 - 6.62322892e-14 * T4) * 0.0144661275623128; // species 98: YC7H15O2 result += y[98] * - (+2.53777368e+01 + 3.40995934e-02 * T - 1.17718548e-05 * T2 + + (+2.63777368e+01 + 3.40995934e-02 * T - 1.17718548e-05 * T2 + 1.83881800e-09 * T3 - 1.07133205e-13 * T4) * 0.0076222417012843; // species 110: CC8H17 result += y[110] * - (+2.41497158e+01 + 3.71096845e-02 * T - 1.26854483e-05 * T2 + + (+2.51497158e+01 + 3.71096845e-02 * T - 1.26854483e-05 * T2 + 1.96873429e-09 * T3 - 1.14193894e-13 * T4) * 0.0088320497421041; // species 121: AC8H16OOH-B result += y[121] * - (+3.15510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + + (+3.25510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + 1.83415878e-09 * T3 - 1.06263255e-13 * T4) * 0.0068860090068998; // species 127: DC8H16OOH-B result += y[127] * - (+3.15510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + + (+3.25510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + 1.83415878e-09 * T3 - 1.06263255e-13 * T4) * 0.0068860090068998; // species 140: IC3H7COC3H6-T result += y[140] * - (+2.20231691e+01 + 2.97793536e-02 * T - 1.02936733e-05 * T2 + + (+2.30231691e+01 + 2.97793536e-02 * T - 1.02936733e-05 * T2 + 1.60942385e-09 * T3 - 9.38330580e-14 * T4) * 0.0088354833009366; } @@ -13544,33 +12954,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1400) { // species 45: C3H4-P result += y[45] * - (+2.02973000e+00 + 1.49896100e-02 * T - 1.39850000e-06 * T2 - + (+3.02973000e+00 + 1.49896100e-02 * T - 1.39850000e-06 * T2 - 3.96961900e-09 * T3 + 1.38821700e-12 * T4) * 0.0249594409085237; // species 46: C3H4-A result += y[46] * - (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + (+2.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * 0.0249594409085237; // species 54: CH3CHCO result += y[54] * - (+4.83801190e-01 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + + (+1.48380119e+00 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + 1.20499164e-08 * T3 - 2.18365931e-12 * T4) * 0.0178367579908676; } else { // species 45: C3H4-P result += y[45] * - (+8.76810200e+00 + 5.21915100e-03 * T - 3.75314000e-07 * T2 - + (+9.76810200e+00 + 5.21915100e-03 * T - 3.75314000e-07 * T2 - 2.99219100e-10 * T3 + 5.10787800e-14 * T4) * 0.0249594409085237; // species 46: C3H4-A result += y[46] * - (+8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + (+9.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * 0.0249594409085237; // species 54: CH3CHCO result += y[54] * - (+9.02191230e+00 + 9.56966300e-03 * T - 3.26221644e-06 * T2 + + (+1.00219123e+01 + 9.56966300e-03 * T - 3.26221644e-06 * T2 + 5.05231706e-10 * T3 - 2.92593257e-14 * T4) * 0.0178367579908676; } @@ -13579,43 +12989,43 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1386) { // species 51: C3H6OOH2-1O2 result += y[51] * - (+1.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + + (+2.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + 2.05591557e-08 * T3 - 3.68787387e-12 * T4) * 0.0093383760564038; // species 56: IC4H9 result += y[56] * - (-1.22145784e+00 + 4.63756324e-02 * T - 2.88282920e-05 * T2 + + (-2.21457835e-01 + 4.63756324e-02 * T - 2.88282920e-05 * T2 + 9.60200646e-09 * T3 - 1.39021034e-12 * T4) * 0.0175082288675678; // species 65: IC4H7O result += y[65] * - (+7.47006870e-01 + 4.07783436e-02 * T - 2.44750243e-05 * T2 + + (+1.74700687e+00 + 4.07783436e-02 * T - 2.44750243e-05 * T2 + 7.06502958e-09 * T3 - 7.51570589e-13 * T4) * 0.0140648954275025; // species 77: TC3H6O2CHO result += y[77] * - (+1.17883383e+00 + 5.41595832e-02 * T - 3.83435886e-05 * T2 + + (+2.17883383e+00 + 5.41595832e-02 * T - 3.83435886e-05 * T2 + 1.38308104e-08 * T3 - 2.04190147e-12 * T4) * 0.0096996032862256; } else { // species 51: C3H6OOH2-1O2 result += y[51] * - (+1.81759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + + (+1.91759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + 8.86880495e-10 * T3 - 5.20877040e-14 * T4) * 0.0093383760564038; // species 56: IC4H9 result += y[56] * - (+1.11276930e+01 + 1.98689494e-02 * T - 6.85937004e-06 * T2 + + (+1.21276930e+01 + 1.98689494e-02 * T - 6.85937004e-06 * T2 + 1.07141528e-09 * T3 - 6.24184609e-14 * T4) * 0.0175082288675678; // species 65: IC4H7O result += y[65] * - (+1.23457615e+01 + 1.61218588e-02 * T - 5.44376403e-06 * T2 + + (+1.33457615e+01 + 1.61218588e-02 * T - 5.44376403e-06 * T2 + 8.38199374e-10 * T3 - 4.83608280e-14 * T4) * 0.0140648954275025; // species 77: TC3H6O2CHO result += y[77] * - (+1.75534443e+01 + 1.68774389e-02 * T - 5.90752965e-06 * T2 + + (+1.85534443e+01 + 1.68774389e-02 * T - 5.90752965e-06 * T2 + 9.31518085e-10 * T3 - 5.46345187e-14 * T4) * 0.0096996032862256; } @@ -13624,13 +13034,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1381) { // species 55: SC4H9 result += y[55] * - (-1.50840014e-01 + 3.82085320e-02 * T - 1.49626797e-05 * T2 + + (+8.49159986e-01 + 3.82085320e-02 * T - 1.49626797e-05 * T2 + 2.04499211e-10 * T3 + 8.24254437e-13 * T4) * 0.0175082288675678; } else { // species 55: SC4H9 result += y[55] * - (+1.06934304e+01 + 1.96402287e-02 * T - 6.65306517e-06 * T2 + + (+1.16934304e+01 + 1.96402287e-02 * T - 6.65306517e-06 * T2 + 1.02631895e-09 * T3 - 5.92826294e-14 * T4) * 0.0175082288675678; } @@ -13639,23 +13049,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1372) { // species 57: TC4H9 result += y[57] * - (+2.04300181e+00 + 2.91276259e-02 * T - 4.01386786e-06 * T2 - + (+3.04300181e+00 + 2.91276259e-02 * T - 4.01386786e-06 * T2 - 4.90273974e-09 * T3 + 1.64014891e-12 * T4) * 0.0175082288675678; // species 78: CH2CCH2OH result += y[78] * - (+1.88422544e+00 + 2.42428071e-02 * T - 1.14152268e-05 * T2 + + (+2.88422544e+00 + 2.42428071e-02 * T - 1.14152268e-05 * T2 + 1.71775334e-09 * T3 + 1.42177454e-13 * T4) * 0.0175217269414073; } else { // species 57: TC4H9 result += y[57] * - (+9.58550830e+00 + 2.11892055e-02 * T - 7.31668360e-06 * T2 + + (+1.05855083e+01 + 2.11892055e-02 * T - 7.31668360e-06 * T2 + 1.14296173e-09 * T3 - 6.65898835e-14 * T4) * 0.0175082288675678; // species 78: CH2CCH2OH result += y[78] * - (+8.70702027e+00 + 1.13972660e-02 * T - 3.77993962e-06 * T2 + + (+9.70702027e+00 + 1.13972660e-02 * T - 3.77993962e-06 * T2 + 5.75209277e-10 * T3 - 3.29229125e-14 * T4) * 0.0175217269414073; } @@ -13664,43 +13074,43 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1391) { // species 66: IC3H7CHO result += y[66] * - (-1.27302138e+00 + 4.89696307e-02 * T - 3.12770049e-05 * T2 + + (-2.73021382e-01 + 4.89696307e-02 * T - 3.12770049e-05 * T2 + 1.00052945e-08 * T3 - 1.27512074e-12 * T4) * 0.0138682790852483; // species 80: AC5H10 result += y[80] * - (-1.27663060e+00 + 5.53539280e-02 * T - 3.54499620e-05 * T2 + + (-2.76630603e-01 + 5.53539280e-02 * T - 3.54499620e-05 * T2 + 1.19626854e-08 * T3 - 1.69878242e-12 * T4) * 0.0142582162971412; // species 83: AC5H9-C result += y[83] * - (-1.58005146e+00 + 5.36314838e-02 * T - 3.49295541e-05 * T2 + + (-5.80051463e-01 + 5.36314838e-02 * T - 3.49295541e-05 * T2 + 1.18648559e-08 * T3 - 1.67777526e-12 * T4) * 0.0144661275623128; // species 97: YC7H13O-Y2 result += y[97] * - (-1.72710166e+00 + 8.87136384e-02 * T - 6.66483821e-05 * T2 + + (-7.27101657e-01 + 8.87136384e-02 * T - 6.66483821e-05 * T2 + 2.60146126e-08 * T3 - 4.12941257e-12 * T4) * 0.0088354833009366; } else { // species 66: IC3H7CHO result += y[66] * - (+1.27501656e+01 + 1.83126722e-02 * T - 6.28572629e-06 * T2 + + (+1.37501656e+01 + 1.83126722e-02 * T - 6.28572629e-06 * T2 + 9.78250756e-10 * T3 - 5.68538653e-14 * T4) * 0.0138682790852483; // species 80: AC5H10 result += y[80] * - (+1.35614087e+01 + 2.25370538e-02 * T - 7.70100060e-06 * T2 + + (+1.45614087e+01 + 2.25370538e-02 * T - 7.70100060e-06 * T2 + 1.19467870e-09 * T3 - 6.92704808e-14 * T4) * 0.0142582162971412; // species 83: AC5H9-C result += y[83] * - (+1.31589519e+01 + 2.08476156e-02 * T - 7.13922935e-06 * T2 + + (+1.41589519e+01 + 2.08476156e-02 * T - 7.13922935e-06 * T2 + 1.10922683e-09 * T3 - 6.43869471e-14 * T4) * 0.0144661275623128; // species 97: YC7H13O-Y2 result += y[97] * - (+2.34895570e+01 + 2.72499278e-02 * T - 9.06880008e-06 * T2 + + (+2.44895570e+01 + 2.72499278e-02 * T - 9.06880008e-06 * T2 + 1.38347877e-09 * T3 - 7.93299137e-14 * T4) * 0.0088354833009366; } @@ -13709,23 +13119,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1385) { // species 68: IC4H8OOH-IO2 result += y[68] * - (+1.39424426e+00 + 6.76572549e-02 * T - 5.17083682e-05 * T2 + + (+2.39424426e+00 + 6.76572549e-02 * T - 5.17083682e-05 * T2 + 2.10796041e-08 * T3 - 3.59960373e-12 * T4) * 0.0082568201334302; // species 81: BC5H10 result += y[81] * - (+2.02741470e-01 + 4.78872107e-02 * T - 2.48144766e-05 * T2 + + (+1.20274147e+00 + 4.78872107e-02 * T - 2.48144766e-05 * T2 + 5.73514355e-09 * T3 - 3.91266685e-13 * T4) * 0.0142582162971412; } else { // species 68: IC4H8OOH-IO2 result += y[68] * - (+2.08969581e+01 + 2.09637874e-02 * T - 7.34664900e-06 * T2 + + (+2.18969581e+01 + 2.09637874e-02 * T - 7.34664900e-06 * T2 + 1.15926594e-09 * T3 - 6.80225413e-14 * T4) * 0.0082568201334302; // species 81: BC5H10 result += y[81] * - (+1.29945443e+01 + 2.29446582e-02 * T - 7.82594153e-06 * T2 + + (+1.39945443e+01 + 2.29446582e-02 * T - 7.82594153e-06 * T2 + 1.21260230e-09 * T3 - 7.02518457e-14 * T4) * 0.0142582162971412; } @@ -13734,23 +13144,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1384) { // species 70: IC4H7OH result += y[70] * - (+6.90998990e-01 + 4.27168891e-02 * T - 2.49281695e-05 * T2 + + (+1.69099899e+00 + 4.27168891e-02 * T - 2.49281695e-05 * T2 + 7.00961522e-09 * T3 - 7.23262828e-13 * T4) * 0.0138682790852483; // species 92: YC7H15 result += y[92] * - (+3.08971060e-01 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + + (+1.30897106e+00 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + 5.82888256e-09 * T3 + 3.54427314e-14 * T4) * 0.0100809500287307; } else { // species 70: IC4H7OH result += y[70] * - (+1.25043419e+01 + 1.78646968e-02 * T - 5.99304371e-06 * T2 + + (+1.35043419e+01 + 1.78646968e-02 * T - 5.99304371e-06 * T2 + 9.18717641e-10 * T3 - 5.28435302e-14 * T4) * 0.0138682790852483; // species 92: YC7H15 result += y[92] * - (+1.94581471e+01 + 3.43076361e-02 * T - 1.18102635e-05 * T2 + + (+2.04581471e+01 + 3.43076361e-02 * T - 1.18102635e-05 * T2 + 1.84129611e-09 * T3 - 1.07133806e-13 * T4) * 0.0100809500287307; } @@ -13759,53 +13169,53 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1396) { // species 72: IC3H5CHO result += y[72] * - (-3.72816207e-01 + 4.66780254e-02 * T - 3.74430631e-05 * T2 + + (+6.27183793e-01 + 4.66780254e-02 * T - 3.74430631e-05 * T2 + 1.58330542e-08 * T3 - 2.73952155e-12 * T4) * 0.0142671669686550; // species 105: TC4H9CHO result += y[105] * - (-2.75588233e+00 + 6.88741216e-02 * T - 4.97161071e-05 * T2 + + (-1.75588233e+00 + 6.88741216e-02 * T - 4.97161071e-05 * T2 + 1.82921650e-08 * T3 - 2.72056934e-12 * T4) * 0.0116098172614763; // species 107: IC8H18 result += y[107] * - (-5.20868893e+00 + 1.11440581e-01 * T - 7.91346582e-05 * T2 + + (-4.20868893e+00 + 1.11440581e-01 * T - 7.91346582e-05 * T2 + 2.92406242e-08 * T3 - 4.43743191e-12 * T4) * 0.0087541144337839; // species 108: AC8H17 result += y[108] * - (-4.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + + (-3.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + 2.85341682e-08 * T3 - 4.36478649e-12 * T4) * 0.0088320497421041; // species 111: DC8H17 result += y[111] * - (-4.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + + (-3.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + 2.85341682e-08 * T3 - 4.36478649e-12 * T4) * 0.0088320497421041; } else { // species 72: IC3H5CHO result += y[72] * - (+1.26203958e+01 + 1.37917192e-02 * T - 4.73370118e-06 * T2 + + (+1.36203958e+01 + 1.37917192e-02 * T - 4.73370118e-06 * T2 + 7.36655226e-10 * T3 - 4.20097974e-14 * T4) * 0.0142671669686550; // species 105: TC4H9CHO result += y[105] * - (+1.74056359e+01 + 2.15282423e-02 * T - 7.38655530e-06 * T2 + + (+1.84056359e+01 + 2.15282423e-02 * T - 7.38655530e-06 * T2 + 1.14941999e-09 * T3 - 6.68003745e-14 * T4) * 0.0116098172614763; // species 107: IC8H18 result += y[107] * - (+2.61373590e+01 + 3.79004890e-02 * T - 1.29437358e-05 * T2 + + (+2.71373590e+01 + 3.79004890e-02 * T - 1.29437358e-05 * T2 + 2.00760372e-09 * T3 - 1.16400580e-13 * T4) * 0.0087541144337839; // species 108: AC8H17 result += y[108] * - (+2.57069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + + (+2.67069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + 1.89536630e-09 * T3 - 1.09907843e-13 * T4) * 0.0088320497421041; // species 111: DC8H17 result += y[111] * - (+2.57069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + + (+2.67069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + 1.89536630e-09 * T3 - 1.09907843e-13 * T4) * 0.0088320497421041; } @@ -13814,93 +13224,93 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1394) { // species 74: TC3H6OCHO result += y[74] * - (-6.29169741e-01 + 5.38475661e-02 * T - 3.82477565e-05 * T2 + + (+3.70830259e-01 + 5.38475661e-02 * T - 3.82477565e-05 * T2 + 1.32882237e-08 * T3 - 1.79228730e-12 * T4) * 0.0114813198925348; // species 112: IC8H16 result += y[112] * - (-3.79610447e+00 + 1.00836172e-01 * T - 7.12250651e-05 * T2 + + (-2.79610447e+00 + 1.00836172e-01 * T - 7.12250651e-05 * T2 + 2.60659824e-08 * T3 - 3.90031814e-12 * T4) * 0.0089113851857133; // species 115: BC8H17O2 result += y[115] * - (-4.07002356e+00 + 1.22640438e-01 * T - 9.72202764e-05 * T2 + + (-3.07002356e+00 + 1.22640438e-01 * T - 9.72202764e-05 * T2 + 4.09127625e-08 * T3 - 7.09102547e-12 * T4) * 0.0068860090068998; // species 116: CC8H17O2 result += y[116] * - (-2.80143766e+00 + 1.18030511e-01 * T - 9.10630966e-05 * T2 + + (-1.80143766e+00 + 1.18030511e-01 * T - 9.10630966e-05 * T2 + 3.73480361e-08 * T3 - 6.33999307e-12 * T4) * 0.0068860090068998; // species 118: CC8H17O2H result += y[118] * - (-3.84505394e+00 + 1.27200028e-01 * T - 9.97024841e-05 * T2 + + (-2.84505394e+00 + 1.27200028e-01 * T - 9.97024841e-05 * T2 + 4.09114072e-08 * T3 - 6.88149851e-12 * T4) * 0.0068385420228407; // species 120: AC8H16OOH-A result += y[120] * - (-2.84900727e+00 + 1.18470376e-01 * T - 8.99609127e-05 * T2 + + (-1.84900727e+00 + 1.18470376e-01 * T - 8.99609127e-05 * T2 + 3.56283674e-08 * T3 - 5.79743151e-12 * T4) * 0.0068860090068998; // species 125: CC8H16OOH-A result += y[125] * - (-3.05751270e+00 + 1.22565802e-01 * T - 9.71043924e-05 * T2 + + (-2.05751270e+00 + 1.22565802e-01 * T - 9.71043924e-05 * T2 + 4.02046214e-08 * T3 - 6.81002951e-12 * T4) * 0.0068860090068998; // species 136: IC8KETAB result += y[136] * - (-3.37786754e+00 + 1.24999274e-01 * T - 9.81048338e-05 * T2 + + (-2.37786754e+00 + 1.24999274e-01 * T - 9.81048338e-05 * T2 + 3.95573283e-08 * T3 - 6.48097453e-12 * T4) * 0.0062416907491901; // species 141: TC4H9COC2H4S result += y[141] * - (-3.86500441e+00 + 9.45587402e-02 * T - 7.18382514e-05 * T2 + + (-2.86500441e+00 + 9.45587402e-02 * T - 7.18382514e-05 * T2 + 2.84095909e-08 * T3 - 4.60883988e-12 * T4) * 0.0088354833009366; } else { // species 74: TC3H6OCHO result += y[74] * - (+1.60371287e+01 + 1.54400645e-02 * T - 5.28332886e-06 * T2 + + (+1.70371287e+01 + 1.54400645e-02 * T - 5.28332886e-06 * T2 + 8.21085347e-10 * T3 - 4.76898429e-14 * T4) * 0.0114813198925348; // species 112: IC8H16 result += y[112] * - (+2.46756746e+01 + 3.41801998e-02 * T - 1.16002952e-05 * T2 + + (+2.56756746e+01 + 3.41801998e-02 * T - 1.16002952e-05 * T2 + 1.79195478e-09 * T3 - 1.03613002e-13 * T4) * 0.0089113851857133; // species 115: BC8H17O2 result += y[115] * - (+2.99351615e+01 + 3.74102564e-02 * T - 1.29070970e-05 * T2 + + (+3.09351615e+01 + 3.74102564e-02 * T - 1.29070970e-05 * T2 + 2.01544850e-09 * T3 - 1.17398911e-13 * T4) * 0.0068860090068998; // species 116: CC8H17O2 result += y[116] * - (+2.99721695e+01 + 3.73366082e-02 * T - 1.28724179e-05 * T2 + + (+3.09721695e+01 + 3.73366082e-02 * T - 1.28724179e-05 * T2 + 2.00907464e-09 * T3 - 1.16989072e-13 * T4) * 0.0068860090068998; // species 118: CC8H17O2H result += y[118] * - (+3.24492663e+01 + 3.74760859e-02 * T - 1.29495289e-05 * T2 + + (+3.34492663e+01 + 3.74760859e-02 * T - 1.29495289e-05 * T2 + 2.02432718e-09 * T3 - 1.18013520e-13 * T4) * 0.0068385420228407; // species 120: AC8H16OOH-A result += y[120] * - (+3.12733666e+01 + 3.60035914e-02 * T - 1.24584643e-05 * T2 + + (+3.22733666e+01 + 3.60035914e-02 * T - 1.24584643e-05 * T2 + 1.94942256e-09 * T3 - 1.13722419e-13 * T4) * 0.0068860090068998; // species 125: CC8H16OOH-A result += y[125] * - (+3.20252762e+01 + 3.53441853e-02 * T - 1.22263715e-05 * T2 + + (+3.30252762e+01 + 3.53441853e-02 * T - 1.22263715e-05 * T2 + 1.91270947e-09 * T3 - 1.11565017e-13 * T4) * 0.0068860090068998; // species 136: IC8KETAB result += y[136] * - (+3.37134000e+01 + 3.41945225e-02 * T - 1.18952719e-05 * T2 + + (+3.47134000e+01 + 3.41945225e-02 * T - 1.18952719e-05 * T2 + 1.86805496e-09 * T3 - 1.09255878e-13 * T4) * 0.0062416907491901; // species 141: TC4H9COC2H4S result += y[141] * - (+2.34311775e+01 + 2.85604759e-02 * T - 9.86991067e-06 * T2 + + (+2.44311775e+01 + 2.85604759e-02 * T - 9.86991067e-06 * T2 + 1.54307557e-09 * T3 - 8.99661771e-14 * T4) * 0.0088354833009366; } @@ -13909,63 +13319,63 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1392) { // species 76: IC4H7OOH result += y[76] * - (+1.99117402e+00 + 5.03349278e-02 * T - 3.56280061e-05 * T2 + + (+2.99117402e+00 + 5.03349278e-02 * T - 3.56280061e-05 * T2 + 1.33952154e-08 * T3 - 2.11053409e-12 * T4) * 0.0113499648151091; // species 93: XC7H14 result += y[93] * - (-2.33081497e+00 + 8.21082352e-02 * T - 5.49123303e-05 * T2 + + (-1.33081497e+00 + 8.21082352e-02 * T - 5.49123303e-05 * T2 + 1.94284948e-08 * T3 - 2.88886542e-12 * T4) * 0.0101844402122437; // species 94: YC7H14 result += y[94] * - (-1.84223265e+00 + 7.89798297e-02 * T - 5.04574475e-05 * T2 + + (-8.42232649e-01 + 7.89798297e-02 * T - 5.04574475e-05 * T2 + 1.68934048e-08 * T3 - 2.37201987e-12 * T4) * 0.0101844402122437; // species 95: XC7H13-Z result += y[95] * - (-2.64635315e+00 + 8.04509949e-02 * T - 5.44891453e-05 * T2 + + (-1.64635315e+00 + 8.04509949e-02 * T - 5.44891453e-05 * T2 + 1.93900770e-08 * T3 - 2.88082382e-12 * T4) * 0.0102900772784804; // species 103: NEOC5H11O2 result += y[103] * - (-1.39177552e+00 + 7.52300028e-02 * T - 5.65787545e-05 * T2 + + (-3.91775516e-01 + 7.52300028e-02 * T - 5.65787545e-05 * T2 + 2.26724856e-08 * T3 - 3.78445370e-12 * T4) * 0.0096954654308180; // species 134: CC8H16OOH-AO2 result += y[134] * - (-1.68458304e+00 + 1.31427913e-01 * T - 1.06588387e-04 * T2 + + (-6.84583036e-01 + 1.31427913e-01 * T - 1.06588387e-04 * T2 + 4.54471879e-08 * T3 - 7.94130791e-12 * T4) * 0.0056427039837490; } else { // species 76: IC4H7OOH result += y[76] * - (+1.59234564e+01 + 1.78396769e-02 * T - 6.14273279e-06 * T2 + + (+1.69234564e+01 + 1.78396769e-02 * T - 6.14273279e-06 * T2 + 9.57895028e-10 * T3 - 5.57438304e-14 * T4) * 0.0113499648151091; // species 93: XC7H14 result += y[93] * - (+2.00164030e+01 + 3.15214597e-02 * T - 1.08073947e-05 * T2 + + (+2.10164030e+01 + 3.15214597e-02 * T - 1.08073947e-05 * T2 + 1.68040191e-09 * T3 - 9.75892313e-14 * T4) * 0.0101844402122437; // species 94: YC7H14 result += y[94] * - (+1.95074323e+01 + 3.19644167e-02 * T - 1.09618778e-05 * T2 + + (+2.05074323e+01 + 3.19644167e-02 * T - 1.09618778e-05 * T2 + 1.70463736e-09 * T3 - 9.90036120e-14 * T4) * 0.0101844402122437; // species 95: XC7H13-Z result += y[95] * - (+1.96194069e+01 + 2.98279790e-02 * T - 1.02443684e-05 * T2 + + (+2.06194069e+01 + 2.98279790e-02 * T - 1.02443684e-05 * T2 + 1.59476927e-09 * T3 - 9.26958038e-14 * T4) * 0.0102900772784804; // species 103: NEOC5H11O2 result += y[103] * - (+1.95483317e+01 + 2.46304650e-02 * T - 8.50918788e-06 * T2 + + (+2.05483317e+01 + 2.46304650e-02 * T - 8.50918788e-06 * T2 + 1.32989124e-09 * T3 - 7.75131681e-14 * T4) * 0.0096954654308180; // species 134: CC8H16OOH-AO2 result += y[134] * - (+3.58128611e+01 + 3.71302833e-02 * T - 1.29166292e-05 * T2 + + (+3.68128611e+01 + 3.71302833e-02 * T - 1.29166292e-05 * T2 + 2.02823475e-09 * T3 - 1.18608345e-13 * T4) * 0.0056427039837490; } @@ -13974,13 +13384,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1253) { // species 87: CH3CHCHO result += y[87] * - (-3.72811212e+00 + 3.80354483e-02 * T - 1.96782132e-05 * T2 + + (-2.72811212e+00 + 3.80354483e-02 * T - 1.96782132e-05 * T2 + 5.09554570e-09 * T3 - 7.28789092e-13 * T4) * 0.0175217269414073; } else { // species 87: CH3CHCHO result += y[87] * - (+7.27772090e+00 + 1.95687188e-02 * T - 8.47575089e-06 * T2 + + (+8.27772090e+00 + 1.95687188e-02 * T - 8.47575089e-06 * T2 + 1.53249728e-09 * T3 - 9.86441542e-14 * T4) * 0.0175217269414073; } @@ -13989,33 +13399,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1398) { // species 100: ACC6H9-A result += y[100] * - (-2.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + + (-1.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + 2.83599259e-08 * T3 - 5.22870348e-12 * T4) * 0.0123246814069856; // species 101: ACC6H9-D result += y[101] * - (-2.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + + (-1.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + 2.83599259e-08 * T3 - 5.22870348e-12 * T4) * 0.0123246814069856; // species 119: CC8H17O result += y[119] * - (-4.83187637e+00 + 1.18581554e-01 * T - 9.20889748e-05 * T2 + + (-3.83187637e+00 + 1.18581554e-01 * T - 9.20889748e-05 * T2 + 3.74315233e-08 * T3 - 6.21723419e-12 * T4) * 0.0077385604729808; } else { // species 100: ACC6H9-A result += y[100] * - (+1.65340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + + (+1.75340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + 1.08582750e-09 * T3 - 6.29648075e-14 * T4) * 0.0123246814069856; // species 101: ACC6H9-D result += y[101] * - (+1.65340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + + (+1.75340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + 1.08582750e-09 * T3 - 6.29648075e-14 * T4) * 0.0123246814069856; // species 119: CC8H17O result += y[119] * - (+2.84459429e+01 + 3.59416431e-02 * T - 1.22687364e-05 * T2 + + (+2.94459429e+01 + 3.59416431e-02 * T - 1.22687364e-05 * T2 + 1.90233593e-09 * T3 - 1.10275675e-13 * T4) * 0.0077385604729808; } @@ -14024,13 +13434,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1449) { // species 102: NEOC5H11 result += y[102] * - (+2.39222761e+00 + 3.54069089e-02 * T + 1.20020080e-05 * T2 - + (+3.39222761e+00 + 3.54069089e-02 * T + 1.20020080e-05 * T2 - 2.34112635e-08 * T3 + 6.79995937e-12 * T4) * 0.0140561966743039; } else { // species 102: NEOC5H11 result += y[102] * - (+1.93101659e+01 + 2.14646697e-02 * T - 7.72125763e-06 * T2 + + (+2.03101659e+01 + 2.14646697e-02 * T - 7.72125763e-06 * T2 + 1.23982682e-09 * T3 - 7.36407564e-14 * T4) * 0.0140561966743039; } @@ -14039,23 +13449,23 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1403) { // species 128: IC8ETERAB result += y[128] * - (-8.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + + (-7.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + 3.83545262e-08 * T3 - 6.21761428e-12 * T4) * 0.0077993994462426; // species 130: IC8ETERBD result += y[130] * - (-8.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + + (-7.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + 3.83545262e-08 * T3 - 6.21761428e-12 * T4) * 0.0077993994462426; } else { // species 128: IC8ETERAB result += y[128] * - (+2.66798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + + (+2.76798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + 1.91269208e-09 * T3 - 1.11054254e-13 * T4) * 0.0077993994462426; // species 130: IC8ETERBD result += y[130] * - (+2.66798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + + (+2.76798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + 1.91269208e-09 * T3 - 1.11054254e-13 * T4) * 0.0077993994462426; } @@ -14064,2004 +13474,1716 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1401) { // species 129: IC8ETERAC result += y[129] * - (-1.05918728e+01 + 1.28236477e-01 * T - 1.00326484e-04 * T2 + + (-9.59187284e+00 + 1.28236477e-01 * T - 1.00326484e-04 * T2 + 4.03884956e-08 * T3 - 6.57333725e-12 * T4) * 0.0077993994462426; } else { // species 129: IC8ETERAC result += y[129] * - (+2.64247596e+01 + 3.63922171e-02 * T - 1.24291523e-05 * T2 + + (+2.74247596e+01 + 3.63922171e-02 * T - 1.24291523e-05 * T2 + 1.92815283e-09 * T3 - 1.11818455e-13 * T4) * 0.0077993994462426; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[143]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[143]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 143; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with no change at a midpoint T // species 0: H - result += - y[0] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716300e+04 * invT) * - 0.9920634920634921; + result += y[0] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 0.9920634920634921; // species with midpoint at T=1000 kelvin if (T < 1000) { // species 1: H2 - result += - y[1] * - (+3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * - 0.4960317460317460; + result += y[1] * + (+2.29812400e+00 + 8.24944200e-04 * T - 8.14301500e-07 * T2 - + 9.47543400e-11 * T3 + 4.13487200e-13 * T4) * + 0.4960317460317460; // species 2: O - result += - y[2] * - (+2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+1.94642900e+00 - 1.63816600e-03 * T + 2.42103200e-06 * T2 - + 1.60284300e-09 * T3 + 3.89069600e-13 * T4) * + 0.0625039064941559; // species 3: O2 - result += - y[3] * - (+3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + - 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * - 0.0312519532470779; + result += y[3] * + (+2.21293600e+00 + 1.12748600e-03 * T - 5.75615000e-07 * T2 + + 1.31387700e-09 * T3 - 8.76855400e-13 * T4) * + 0.0312519532470779; // species 5: H2O - result += - y[5] * - (+3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + - 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+2.38684200e+00 + 3.47498200e-03 * T - 6.35469600e-06 * T2 + + 6.96858100e-09 * T3 - 2.50658800e-12 * T4) * + 0.0555092978073827; // species 6: HO2 - result += - y[6] * - (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * - 0.0302975216627280; + result += y[6] * + (+3.30179801e+00 - 4.74912051e-03 * T + 2.11582891e-05 * T2 - + 2.42763894e-08 * T3 + 9.29225124e-12 * T4) * + 0.0302975216627280; // species 7: H2O2 - result += - y[7] * - (+3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * - 0.0293996589639560; + result += y[7] * + (+2.38875400e+00 + 6.56922600e-03 * T - 1.48501300e-07 * T2 - + 4.62580600e-09 * T3 + 2.47151500e-12 * T4) * + 0.0293996589639560; // species 21: CH2 - result += - y[21] * - (+3.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + - 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + 4.53679100e+04 * invT) * - 0.0712910814857061; + result += y[21] * + (+2.76223700e+00 + 1.15981900e-03 * T + 2.48958500e-07 * T2 + + 8.80083600e-10 * T3 - 7.33243500e-13 * T4) * + 0.0712910814857061; // species 22: CH2(S) - result += - y[22] * - (+3.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + - 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + 4.98936800e+04 * invT) * - 0.0712910814857061; + result += y[22] * + (+2.97126500e+00 - 1.69908900e-04 * T + 1.02536900e-06 * T2 + + 2.49255100e-09 * T3 - 1.98126600e-12 * T4) * + 0.0712910814857061; // species 30: CH2CO - result += - y[30] * - (+2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * - 0.0237885672145967; + result += y[30] * + (+1.97497100e+00 + 1.21187100e-02 * T - 2.34504600e-06 * T2 - + 6.46668500e-09 * T3 + 3.90564900e-12 * T4) * + 0.0237885672145967; // species 31: HCCO - result += - y[31] * - (+5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * - 0.0243730044602598; + result += y[31] * + (+4.04796500e+00 + 4.45347800e-03 * T + 2.26828300e-07 * T2 - + 1.48209500e-09 * T3 + 2.25074200e-13 * T4) * + 0.0243730044602598; // species 47: C3H3 - result += - y[47] * - (+4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * - 0.0256036049875823; + result += y[47] * + (+3.75420000e+00 + 1.10802800e-02 * T + 2.79332300e-07 * T2 - + 5.47921200e-09 * T3 + 1.94962900e-12 * T4) * + 0.0256036049875823; // species 48: C3H2 - result += - y[48] * - (+3.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + - 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + 6.35042100e+04 * invT) * - 0.0262818996557071; + result += y[48] * + (+2.16671400e+00 + 2.48257200e-02 * T - 4.59163700e-05 * T2 + + 4.26801900e-08 * T3 - 1.48215200e-11 * T4) * + 0.0262818996557071; // species 142: N2 - result += - y[142] * - (+3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + - 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * - 0.0356964374955379; + result += y[142] * + (+2.29867700e+00 + 1.40824000e-03 * T - 3.96322200e-06 * T2 + + 5.64151500e-09 * T3 - 2.44485500e-12 * T4) * + 0.0356964374955379; } else { // species 1: H2 - result += - y[1] * - (+2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * - 0.4960317460317460; + result += y[1] * + (+1.99142300e+00 + 7.00064400e-04 * T - 5.63382900e-08 * T2 - + 9.23157800e-12 * T3 + 1.58275200e-15 * T4) * + 0.4960317460317460; // species 2: O - result += - y[2] * - (+2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + - 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * - 0.0625039064941559; + result += y[2] * + (+1.54206000e+00 - 2.75506200e-05 * T - 3.10280300e-09 * T2 + + 4.55106700e-12 * T3 - 4.36805200e-16 * T4) * + 0.0625039064941559; // species 3: O2 - result += - y[3] * - (+3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + - 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * - 0.0312519532470779; + result += y[3] * + (+2.69757800e+00 + 6.13519700e-04 * T - 1.25884200e-07 * T2 + + 1.77528100e-11 * T3 - 1.13643500e-15 * T4) * + 0.0312519532470779; // species 5: H2O - result += - y[5] * - (+2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + - 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+1.67214600e+00 + 3.05629300e-03 * T - 8.73026000e-07 * T2 + + 1.20099600e-10 * T3 - 6.39161800e-15 * T4) * + 0.0555092978073827; // species 6: HO2 - result += - y[6] * - (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + - 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * - 0.0302975216627280; + result += y[6] * + (+3.01721090e+00 + 2.23982013e-03 * T - 6.33658150e-07 * T2 + + 1.14246370e-10 * T3 - 1.07908535e-14 * T4) * + 0.0302975216627280; // species 7: H2O2 - result += - y[7] * - (+4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + - 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * - 0.0293996589639560; + result += y[7] * + (+3.57316700e+00 + 4.33613600e-03 * T - 1.47468900e-06 * T2 + + 2.34890400e-10 * T3 - 1.43165400e-14 * T4) * + 0.0293996589639560; // species 21: CH2 - result += - y[21] * - (+3.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - - 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + 4.53413400e+04 * invT) * - 0.0712910814857061; + result += y[21] * + (+2.63640800e+00 + 1.93305700e-03 * T - 1.68701600e-07 * T2 - + 1.00989900e-10 * T3 + 1.80825600e-14 * T4) * + 0.0712910814857061; // species 22: CH2(S) - result += - y[22] * - (+3.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - - 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + 4.98497500e+04 * invT) * - 0.0712910814857061; + result += y[22] * + (+2.55288900e+00 + 2.06678800e-03 * T - 1.91411600e-07 * T2 - + 1.10467300e-10 * T3 + 2.02135000e-14 * T4) * + 0.0712910814857061; // species 30: CH2CO - result += - y[30] * - (+6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + - 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * - 0.0237885672145967; + result += y[30] * + (+5.03881700e+00 + 5.80484000e-03 * T - 1.92095400e-06 * T2 + + 2.79448500e-10 * T3 - 1.45886800e-14 * T4) * + 0.0237885672145967; // species 31: HCCO - result += - y[31] * - (+6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * - 0.0243730044602598; + result += y[31] * + (+5.75807300e+00 + 2.00040000e-03 * T - 2.02760700e-07 * T2 - + 1.04113200e-10 * T3 + 1.96516500e-14 * T4) * + 0.0243730044602598; // species 47: C3H3 - result += - y[47] * - (+8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * - 0.0256036049875823; + result += y[47] * + (+7.83104700e+00 + 4.35719500e-03 * T - 4.10906700e-07 * T2 - + 2.36872300e-10 * T3 + 4.37652000e-14 * T4) * + 0.0256036049875823; // species 48: C3H2 - result += - y[48] * - (+7.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - - 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + 6.25972200e+04 * invT) * - 0.0262818996557071; + result += y[48] * + (+6.67098100e+00 + 2.74874900e-03 * T - 4.37094300e-07 * T2 - + 6.45559900e-11 * T3 + 1.66388700e-14 * T4) * + 0.0262818996557071; // species 142: N2 - result += - y[142] * - (+2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + - 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * - 0.0356964374955379; + result += y[142] * + (+1.92664000e+00 + 1.48797700e-03 * T - 5.68476100e-07 * T2 + + 1.00970400e-10 * T3 - 6.75335100e-15 * T4) * + 0.0356964374955379; } // species with midpoint at T=1710 kelvin if (T < 1710) { // species 4: OH - result += - y[4] * - (+3.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + - 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + 3.45264448e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+2.41896226e+00 + 3.19255801e-04 * T - 3.08292717e-07 * T2 + + 3.64407494e-10 * T3 - 1.00195479e-13 * T4) * + 0.0587993179279120; } else { // species 4: OH - result += - y[4] * - (+2.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + - 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + 3.69949720e+03 * invT) * - 0.0587993179279120; + result += y[4] * + (+1.85376040e+00 + 1.02994334e-03 * T - 2.32666477e-07 * T2 + + 1.93750704e-11 * T3 - 3.15759847e-16 * T4) * + 0.0587993179279120; } // species with midpoint at T=1429 kelvin if (T < 1429) { // species 8: CO - result += - y[8] * - (+3.19036352e+00 + 4.47209986e-04 * T - 1.08309188e-08 * T2 - - 2.61499918e-11 * T3 + 4.83931386e-15 * T4 - 1.42869054e+04 * invT) * - 0.0357015351660121; + result += y[8] * + (+2.19036352e+00 + 8.94419972e-04 * T - 3.24927563e-08 * T2 - + 1.04599967e-10 * T3 + 2.41965693e-14 * T4) * + 0.0357015351660121; } else { // species 8: CO - result += - y[8] * - (+3.11216890e+00 + 5.79741415e-04 * T - 1.12826787e-07 * T2 + - 1.10350775e-11 * T3 - 4.25724456e-16 * T4 - 1.42718539e+04 * invT) * - 0.0357015351660121; + result += y[8] * + (+2.11216890e+00 + 1.15948283e-03 * T - 3.38480362e-07 * T2 + + 4.41403098e-11 * T3 - 2.12862228e-15 * T4) * + 0.0357015351660121; } // species with midpoint at T=1380 kelvin if (T < 1380) { // species 9: CO2 - result += - y[9] * - (+2.57930490e+00 + 4.12342493e-03 * T - 2.14238682e-06 * T2 + - 6.36592560e-10 * T3 - 8.24060886e-14 * T4 - 4.84162830e+04 * invT) * - 0.0227226249176305; + result += y[9] * + (+1.57930490e+00 + 8.24684987e-03 * T - 6.42716047e-06 * T2 + + 2.54637024e-09 * T3 - 4.12030443e-13 * T4) * + 0.0227226249176305; // species 49: C3H5O - result += - y[49] * - (+1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + - 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + 9.58217784e+03 * invT) * - 0.0175217269414073; + result += y[49] * + (+1.98225820e-01 + 3.05579837e-02 * T - 1.80630276e-05 * T2 + + 4.86150033e-09 * T3 - 4.19854562e-13 * T4) * + 0.0175217269414073; } else { // species 9: CO2 - result += - y[9] * - (+5.18953018e+00 + 1.03003238e-03 * T - 2.44525108e-07 * T2 + - 2.92510935e-11 * T3 - 1.38345843e-15 * T4 - 4.93178953e+04 * invT) * - 0.0227226249176305; + result += y[9] * + (+4.18953018e+00 + 2.06006476e-03 * T - 7.33575324e-07 * T2 + + 1.17004374e-10 * T3 - 6.91729215e-15 * T4) * + 0.0227226249176305; // species 49: C3H5O - result += - y[49] * - (+1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + - 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + 6.26560810e+03 * invT) * - 0.0175217269414073; + result += y[49] * + (+9.25517520e+00 + 1.14983720e-02 * T - 3.84645659e-06 * T2 + + 5.88910346e-10 * T3 - 3.38557923e-14 * T4) * + 0.0175217269414073; } // species with midpoint at T=1486 kelvin if (T < 1486) { // species 10: CH2O - result += - y[10] * - (+3.00754197e+00 + 1.52364748e-03 * T + 1.75036415e-06 * T2 - - 1.28004820e-09 * T3 + 2.54267590e-13 * T4 - 1.41188397e+04 * invT) * - 0.0333044694598015; + result += y[10] * + (+2.00754197e+00 + 3.04729496e-03 * T + 5.25109246e-06 * T2 - + 5.12019281e-09 * T3 + 1.27133795e-12 * T4) * + 0.0333044694598015; } else { // species 10: CH2O - result += - y[10] * - (+4.02068394e+00 + 2.54951708e-03 * T - 5.88101600e-07 * T2 + - 6.90064697e-11 * T3 - 3.21996084e-15 * T4 - 1.49287258e+04 * invT) * - 0.0333044694598015; + result += y[10] * + (+3.02068394e+00 + 5.09903417e-03 * T - 1.76430480e-06 * T2 + + 2.76025879e-10 * T3 - 1.60998042e-14 * T4) * + 0.0333044694598015; } // species with midpoint at T=1690 kelvin if (T < 1690) { // species 11: HCO - result += - y[11] * - (+3.81049965e+00 + 4.06634912e-04 * T + 1.04388234e-06 * T2 - - 5.98695670e-10 * T3 + 1.01378911e-13 * T4 + 4.03859901e+03 * invT) * - 0.0344613688055690; + result += y[11] * + (+2.81049965e+00 + 8.13269825e-04 * T + 3.13164701e-06 * T2 - + 2.39478268e-09 * T3 + 5.06894554e-13 * T4) * + 0.0344613688055690; // species 14: OCHO - result += - y[14] * - (+1.35213452e+00 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + - 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - 2.02253647e+04 * invT) * - 0.0222138303307639; + result += y[14] * + (+3.52134520e-01 + 1.50082004e-02 * T - 1.09896141e-05 * T2 + + 3.73679840e-09 * T3 - 4.81014498e-13 * T4) * + 0.0222138303307639; } else { // species 11: HCO - result += - y[11] * - (+3.44148164e+00 + 1.76078859e-03 * T - 4.13787060e-07 * T2 + - 4.93321610e-11 * T3 - 2.33077232e-15 * T4 + 3.97409684e+03 * invT) * - 0.0344613688055690; + result += y[11] * + (+2.44148164e+00 + 3.52157719e-03 * T - 1.24136118e-06 * T2 + + 1.97328644e-10 * T3 - 1.16538616e-14 * T4) * + 0.0344613688055690; // species 14: OCHO - result += - y[14] * - (+6.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + - 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - 2.17698466e+04 * invT) * - 0.0222138303307639; + result += y[14] * + (+5.12628782e+00 + 3.75602932e-03 * T - 1.42010352e-06 * T2 + + 2.36429200e-10 * T3 - 1.44167651e-14 * T4) * + 0.0222138303307639; } // species with midpoint at T=1378 kelvin if (T < 1378) { // species 12: HO2CHO - result += - y[12] * - (+2.42464726e+00 + 1.09853190e-02 * T - 5.62351820e-06 * T2 + - 1.56403049e-09 * T3 - 1.82329169e-13 * T4 - 3.54828006e+04 * invT) * - 0.0161227911776087; + result += y[12] * + (+1.42464726e+00 + 2.19706380e-02 * T - 1.68705546e-05 * T2 + + 6.25612194e-09 * T3 - 9.11645843e-13 * T4) * + 0.0161227911776087; // species 79: BC5H11 - result += - y[79] * - (+2.35820469e+00 + 2.15377222e-02 * T - 4.76718297e-06 * T2 - - 2.61029257e-10 * T3 + 2.12209318e-13 * T4 + 1.20929341e+03 * invT) * - 0.0140561966743039; + result += y[79] * + (+1.35820469e+00 + 4.30754444e-02 * T - 1.43015489e-05 * T2 - + 1.04411703e-09 * T3 + 1.06104659e-12 * T4) * + 0.0140561966743039; } else { // species 12: HO2CHO - result += - y[12] * - (+9.87503878e+00 + 2.32331854e-03 * T - 5.57435073e-07 * T2 + - 6.71561032e-11 * T3 - 3.19190464e-15 * T4 - 3.80502496e+04 * invT) * - 0.0161227911776087; + result += y[12] * + (+8.87503878e+00 + 4.64663708e-03 * T - 1.67230522e-06 * T2 + + 2.68624413e-10 * T3 - 1.59595232e-14 * T4) * + 0.0161227911776087; // species 79: BC5H11 - result += - y[79] * - (+1.38978149e+01 + 1.27481954e-02 * T - 2.92710719e-06 * T2 + - 3.42361227e-10 * T3 - 1.59385804e-14 * T4 - 3.85892889e+03 * invT) * - 0.0140561966743039; + result += y[79] * + (+1.28978149e+01 + 2.54963909e-02 * T - 8.78132157e-06 * T2 + + 1.36944491e-09 * T3 - 7.96929021e-14 * T4) * + 0.0140561966743039; } // species with midpoint at T=1368 kelvin if (T < 1368) { // species 13: O2CHO - result += - y[13] * - (+3.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + - 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - 1.73599383e+04 * invT) * - 0.0163891438311263; + result += y[13] * + (+2.96059309e+00 + 1.06002279e-02 * T - 5.25713351e-06 * T2 + + 1.01716726e-09 * T3 - 2.87487602e-14 * T4) * + 0.0163891438311263; } else { // species 13: O2CHO - result += - y[13] * - (+7.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + - 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - 1.87027618e+04 * invT) * - 0.0163891438311263; + result += y[13] * + (+6.24075139e+00 + 4.63312951e-03 * T - 1.63693995e-06 * T2 + + 2.59706693e-10 * T3 - 1.52964699e-14 * T4) * + 0.0163891438311263; } // species with midpoint at T=1399 kelvin if (T < 1399) { // species 15: CH2OH - result += - y[15] * - (+3.05674228e+00 + 5.96678170e-03 * T - 2.90833768e-06 * T2 + - 9.56952635e-10 * T3 - 1.44577590e-13 * T4 - 2.83140190e+03 * invT) * - 0.0322227234645872; + result += y[15] * + (+2.05674228e+00 + 1.19335634e-02 * T - 8.72501303e-06 * T2 + + 3.82781054e-09 * T3 - 7.22887951e-13 * T4) * + 0.0322227234645872; } else { // species 15: CH2OH - result += - y[15] * - (+5.41875913e+00 + 2.83092622e-03 * T - 6.24903787e-07 * T2 + - 7.11104845e-11 * T3 - 3.24599596e-15 * T4 - 3.61475540e+03 * invT) * - 0.0322227234645872; + result += y[15] * + (+4.41875913e+00 + 5.66185244e-03 * T - 1.87471136e-06 * T2 + + 2.84441938e-10 * T3 - 1.62299798e-14 * T4) * + 0.0322227234645872; } // species with midpoint at T=1509 kelvin if (T < 1509) { // species 16: CH3O - result += - y[16] * - (+2.23058023e+00 + 4.26589293e-03 * T + 3.40555413e-07 * T2 - - 8.52617290e-10 * T3 + 1.98938208e-13 * T4 + 9.45939708e+02 * invT) * - 0.0322227234645872; + result += y[16] * + (+1.23058023e+00 + 8.53178586e-03 * T + 1.02166624e-06 * T2 - + 3.41046916e-09 * T3 + 9.94691038e-13 * T4) * + 0.0322227234645872; } else { // species 16: CH3O - result += - y[16] * - (+4.64787019e+00 + 3.45415341e-03 * T - 7.81349253e-07 * T2 + - 9.04986425e-11 * T3 - 4.18507082e-15 * T4 - 2.99208881e+02 * invT) * - 0.0322227234645872; + result += y[16] * + (+3.64787019e+00 + 6.90830683e-03 * T - 2.34404776e-06 * T2 + + 3.61994570e-10 * T3 - 2.09253541e-14 * T4) * + 0.0322227234645872; } // species with midpoint at T=1367 kelvin if (T < 1367) { // species 17: CH3O2H - result += - y[17] * - (+2.83880024e+00 + 9.30481245e-03 * T - 2.82721804e-06 * T2 + - 2.50968627e-10 * T3 + 3.43224858e-14 * T4 - 1.74033753e+04 * invT) * - 0.0208155533814866; + result += y[17] * + (+1.83880024e+00 + 1.86096249e-02 * T - 8.48165412e-06 * T2 + + 1.00387451e-09 * T3 + 1.71612429e-13 * T4) * + 0.0208155533814866; } else { // species 17: CH3O2H - result += - y[17] * - (+8.80409289e+00 + 4.04713609e-03 * T - 9.52810913e-07 * T2 + - 1.13342439e-10 * T3 - 5.33961414e-15 * T4 - 1.98512174e+04 * invT) * - 0.0208155533814866; + result += y[17] * + (+7.80409289e+00 + 8.09427218e-03 * T - 2.85843274e-06 * T2 + + 4.53369754e-10 * T3 - 2.66980707e-14 * T4) * + 0.0208155533814866; } // species with midpoint at T=1365 kelvin if (T < 1365) { // species 18: CH3O2 - result += - y[18] * - (+3.80497590e+00 + 4.90392330e-03 * T - 1.30313541e-07 * T2 - - 5.57681505e-10 * T3 + 1.28662164e-13 * T4 - 4.55625796e+02 * invT) * - 0.0212616673399528; + result += y[18] * + (+2.80497590e+00 + 9.80784660e-03 * T - 3.90940624e-07 * T2 - + 2.23072602e-09 * T3 + 6.43310820e-13 * T4) * + 0.0212616673399528; } else { // species 18: CH3O2 - result += - y[18] * - (+6.34718801e+00 + 3.96044679e-03 * T - 9.22006377e-07 * T2 + - 1.08840158e-10 * T3 - 5.09969524e-15 * T4 - 1.83436055e+03 * invT) * - 0.0212616673399528; + result += y[18] * + (+5.34718801e+00 + 7.92089358e-03 * T - 2.76601913e-06 * T2 + + 4.35360631e-10 * T3 - 2.54984762e-14 * T4) * + 0.0212616673399528; } // species with midpoint at T=1462 kelvin if (T < 1462) { // species 19: CH4 - result += - y[19] * - (+3.72113020e+00 - 1.25146645e-03 * T + 6.34155113e-06 * T2 - - 3.67178132e-09 * T3 + 6.87582304e-13 * T4 - 1.01424099e+04 * invT) * - 0.0623324814560868; + result += y[19] * + (+2.72113020e+00 - 2.50293289e-03 * T + 1.90246534e-05 * T2 - + 1.46871253e-08 * T3 + 3.43791152e-12 * T4) * + 0.0623324814560868; // species 86: CC5H9O-B - result += - y[86] * - (+3.19377260e+00 + 2.18360024e-02 * T - 2.32785844e-06 * T2 - - 2.62298928e-09 * T3 + 7.78363204e-13 * T4 - 1.82629880e+03 * invT) * - 0.0117472922491366; + result += y[86] * + (+2.19377260e+00 + 4.36720049e-02 * T - 6.98357532e-06 * T2 - + 1.04919571e-08 * T3 + 3.89181602e-12 * T4) * + 0.0117472922491366; } else { // species 19: CH4 - result += - y[19] * - (+4.09617653e+00 + 3.72165422e-03 * T - 8.79573000e-07 * T2 + - 1.04894401e-10 * T3 - 4.95016100e-15 * T4 - 1.13835704e+04 * invT) * - 0.0623324814560868; + result += y[19] * + (+3.09617653e+00 + 7.44330845e-03 * T - 2.63871900e-06 * T2 + + 4.19577604e-10 * T3 - 2.47508050e-14 * T4) * + 0.0623324814560868; // species 86: CC5H9O-B - result += - y[86] * - (+2.16481795e+01 + 9.02030865e-03 * T - 2.16727579e-06 * T2 + - 2.61334280e-10 * T3 - 1.24287200e-14 * T4 - 9.81113059e+03 * invT) * - 0.0117472922491366; + result += y[86] * + (+2.06481795e+01 + 1.80406173e-02 * T - 6.50182738e-06 * T2 + + 1.04533712e-09 * T3 - 6.21435998e-14 * T4) * + 0.0117472922491366; } // species with midpoint at T=1389 kelvin if (T < 1389) { // species 20: CH3 - result += - y[20] * - (+3.43858162e+00 + 2.03876332e-03 * T + 1.06610331e-07 * T2 - - 2.36917348e-10 * T3 + 4.43656332e-14 * T4 + 1.63164018e+04 * invT) * - 0.0665114732291320; + result += y[20] * + (+2.43858162e+00 + 4.07752664e-03 * T + 3.19830994e-07 * T2 - + 9.47669390e-10 * T3 + 2.21828166e-13 * T4) * + 0.0665114732291320; // species 67: TC3H6CHO - result += - y[67] * - (+1.87052762e+00 + 2.07434839e-02 * T - 8.89385670e-06 * T2 + - 2.25382902e-09 * T3 - 2.55741266e-13 * T4 - 8.97730744e+03 * invT) * - 0.0140648954275025; + result += y[67] * + (+8.70527620e-01 + 4.14869677e-02 * T - 2.66815701e-05 * T2 + + 9.01531610e-09 * T3 - 1.27870633e-12 * T4) * + 0.0140648954275025; // species 88: BC6H12 - result += - y[88] * - (+6.61236759e-03 + 3.20508324e-02 * T - 1.28350672e-05 * T2 + - 2.93995545e-09 * T3 - 2.92436586e-13 * T4 - 1.08021940e+04 * invT) * - 0.0118818469142844; + result += y[88] * + (-9.93387632e-01 + 6.41016647e-02 * T - 3.85052017e-05 * T2 + + 1.17598218e-08 * T3 - 1.46218293e-12 * T4) * + 0.0118818469142844; // species 90: C5H10-2 - result += - y[90] * - (-5.41560551e-01 + 2.69814959e-02 * T - 1.07836246e-05 * T2 + - 2.44354009e-09 * T3 - 2.37069336e-13 * T4 - 5.98606169e+03 * invT) * - 0.0142582162971412; + result += y[90] * + (-1.54156055e+00 + 5.39629918e-02 * T - 3.23508738e-05 * T2 + + 9.77416037e-09 * T3 - 1.18534668e-12 * T4) * + 0.0142582162971412; // species 91: IC4H7-I1 - result += - y[91] * - (+1.87632434e+00 + 1.77243054e-02 * T - 7.10349830e-06 * T2 + - 1.68350123e-09 * T3 - 1.80633268e-13 * T4 + 2.58712914e+04 * invT) * - 0.0181488203266788; + result += y[91] * + (+8.76324340e-01 + 3.54486107e-02 * T - 2.13104949e-05 * T2 + + 6.73400492e-09 * T3 - 9.03166339e-13 * T4) * + 0.0181488203266788; // species 96: YC7H13-Y2 - result += - y[96] * - (-3.06783292e-01 + 3.60345573e-02 * T - 1.40077972e-05 * T2 + - 3.00125220e-09 * T3 - 2.65210428e-13 * T4 + 1.21727364e+03 * invT) * - 0.0102900772784804; + result += y[96] * + (-1.30678329e+00 + 7.20691145e-02 * T - 4.20233916e-05 * T2 + + 1.20050088e-08 * T3 - 1.32605214e-12 * T4) * + 0.0102900772784804; // species 122: AC8H16OOH-C - result += - y[122] * - (+1.37822561e+00 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + - 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - 1.91404617e+04 * invT) * - 0.0068860090068998; + result += y[122] * + (+3.78225610e-01 + 1.01363546e-01 * T - 6.53502993e-05 * T2 + + 2.12486815e-08 * T3 - 2.79452649e-12 * T4) * + 0.0068860090068998; // species 126: DC8H16OOH-C - result += - y[126] * - (+1.37822561e+00 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + - 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - 1.87378447e+04 * invT) * - 0.0068860090068998; + result += y[126] * + (+3.78225610e-01 + 1.01363546e-01 * T - 6.53502993e-05 * T2 + + 2.12486815e-08 * T3 - 2.79452649e-12 * T4) * + 0.0068860090068998; } else { // species 20: CH3 - result += - y[20] * - (+3.51281376e+00 + 2.55706306e-03 * T - 5.58773500e-07 * T2 + - 6.31237935e-11 * T3 - 2.86605846e-15 * T4 + 1.61238027e+04 * invT) * - 0.0665114732291320; + result += y[20] * + (+2.51281376e+00 + 5.11412613e-03 * T - 1.67632050e-06 * T2 + + 2.52495174e-10 * T3 - 1.43302923e-14 * T4) * + 0.0665114732291320; // species 67: TC3H6CHO - result += - y[67] * - (+1.31013047e+01 + 8.31959325e-03 * T - 1.89485874e-06 * T2 + - 2.20452088e-10 * T3 - 1.02258032e-14 * T4 - 1.30638647e+04 * invT) * - 0.0140648954275025; + result += y[67] * + (+1.21013047e+01 + 1.66391865e-02 * T - 5.68457623e-06 * T2 + + 8.81808351e-10 * T3 - 5.11290161e-14 * T4) * + 0.0140648954275025; // species 88: BC6H12 - result += - y[88] * - (+1.73194968e+01 + 1.36571728e-02 * T - 3.10941801e-06 * T2 + - 3.61659247e-10 * T3 - 1.67723848e-14 * T4 - 1.72536853e+04 * invT) * - 0.0118818469142844; + result += y[88] * + (+1.63194968e+01 + 2.73143455e-02 * T - 9.32825404e-06 * T2 + + 1.44663699e-09 * T3 - 8.38619242e-14 * T4) * + 0.0118818469142844; // species 90: C5H10-2 - result += - y[90] * - (+1.41109267e+01 + 1.14174136e-02 * T - 2.59542278e-06 * T2 + - 3.01568727e-10 * T3 - 1.39759197e-14 * T4 - 1.14336507e+04 * invT) * - 0.0142582162971412; + result += y[90] * + (+1.31109267e+01 + 2.28348272e-02 * T - 7.78626835e-06 * T2 + + 1.20627491e-09 * T3 - 6.98795983e-14 * T4) * + 0.0142582162971412; // species 91: IC4H7-I1 - result += - y[91] * - (+1.10957600e+01 + 7.89050245e-03 * T - 1.79473205e-06 * T2 + - 2.08590030e-10 * T3 - 9.66802962e-15 * T4 + 2.24175827e+04 * invT) * - 0.0181488203266788; + result += y[91] * + (+1.00957600e+01 + 1.57810049e-02 * T - 5.38419615e-06 * T2 + + 8.34360121e-10 * T3 - 4.83401481e-14 * T4) * + 0.0181488203266788; // species 96: YC7H13-Y2 - result += - y[96] * - (+1.96153468e+01 + 1.53537053e-02 * T - 3.51768227e-06 * T2 + - 4.10864898e-10 * T3 - 1.91099946e-14 * T4 - 6.29650914e+03 * invT) * - 0.0102900772784804; + result += y[96] * + (+1.86153468e+01 + 3.07074105e-02 * T - 1.05530468e-05 * T2 + + 1.64345959e-09 * T3 - 9.55499728e-14 * T4) * + 0.0102900772784804; // species 122: AC8H16OOH-C - result += - y[122] * - (+3.07262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + - 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - 2.98447203e+04 * invT) * - 0.0068860090068998; + result += y[122] * + (+2.97262781e+01 + 3.73278652e-02 * T - 1.29171084e-05 * T2 + + 2.02116922e-09 * T3 - 1.17905143e-13 * T4) * + 0.0068860090068998; // species 126: DC8H16OOH-C - result += - y[126] * - (+3.07262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + - 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - 2.94421033e+04 * invT) * - 0.0068860090068998; + result += y[126] * + (+2.97262781e+01 + 3.73278652e-02 * T - 1.29171084e-05 * T2 + + 2.02116922e-09 * T3 - 1.17905143e-13 * T4) * + 0.0068860090068998; } // species with midpoint at T=1383 kelvin if (T < 1383) { // species 23: C2H6 - result += - y[23] * - (+4.78623203e-02 + 1.20284563e-02 * T - 3.83853040e-06 * T2 + - 6.21665595e-10 * T3 - 3.56687888e-14 * T4 - 1.10923014e+04 * invT) * - 0.0332557366145660; + result += y[23] * + (-9.52137680e-01 + 2.40569127e-02 * T - 1.15155912e-05 * T2 + + 2.48666238e-09 * T3 - 1.78343944e-13 * T4) * + 0.0332557366145660; } else { // species 23: C2H6 - result += - y[23] * - (+6.05972630e+00 + 6.51914185e-03 * T - 1.49367981e-06 * T2 + - 1.74440524e-10 * T3 - 8.11212706e-15 * T4 - 1.35751226e+04 * invT) * - 0.0332557366145660; + result += y[23] * + (+5.05972630e+00 + 1.30382837e-02 * T - 4.48103942e-06 * T2 + + 6.97762095e-10 * T3 - 4.05606353e-14 * T4) * + 0.0332557366145660; } // species with midpoint at T=1387 kelvin if (T < 1387) { // species 24: C2H5 - result += - y[24] * - (+1.32730217e+00 + 8.83283765e-03 * T - 2.04975519e-06 * T2 - - 7.52858665e-11 * T3 + 8.77235550e-14 * T4 + 1.34284028e+04 * invT) * - 0.0344091941366733; + result += y[24] * + (+3.27302170e-01 + 1.76656753e-02 * T - 6.14926558e-06 * T2 - + 3.01143466e-10 * T3 + 4.38617775e-13 * T4) * + 0.0344091941366733; // species 33: C2H5O2 - result += - y[33] * - (+2.58630333e+00 + 1.30918181e-02 * T - 5.61020643e-06 * T2 + - 1.52187324e-09 * T3 - 1.91460408e-13 * T4 - 4.58588992e+03 * invT) * - 0.0163773337700622; + result += y[33] * + (+1.58630333e+00 + 2.61836362e-02 * T - 1.68306193e-05 * T2 + + 6.08749295e-09 * T3 - 9.57302040e-13 * T4) * + 0.0163773337700622; // species 61: IC4H9O2 - result += - y[61] * - (+1.21434293e+00 + 2.72694155e-02 * T - 1.22333864e-05 * T2 + - 3.35327605e-09 * T3 - 4.23483586e-13 * T4 - 1.18482450e+04 * invT) * - 0.0112215813452432; + result += y[61] * + (+2.14342930e-01 + 5.45388311e-02 * T - 3.67001593e-05 * T2 + + 1.34131042e-08 * T3 - 2.11741793e-12 * T4) * + 0.0112215813452432; // species 69: IC4KETII - result += - y[69] * - (+1.15501614e+00 + 3.05311172e-02 * T - 1.49903774e-05 * T2 + - 4.26286635e-09 * T3 - 5.31897204e-13 * T4 - 3.82747956e+04 * invT) * - 0.0096056865664473; + result += y[69] * + (+1.55016140e-01 + 6.10622345e-02 * T - 4.49711323e-05 * T2 + + 1.70514654e-08 * T3 - 2.65948602e-12 * T4) * + 0.0096056865664473; } else { // species 24: C2H5 - result += - y[24] * - (+5.88784390e+00 + 5.15383965e-03 * T - 1.15614799e-06 * T2 + - 1.33124814e-10 * T3 - 6.13025302e-15 * T4 + 1.15065499e+04 * invT) * - 0.0344091941366733; + result += y[24] * + (+4.88784390e+00 + 1.03076793e-02 * T - 3.46844396e-06 * T2 + + 5.32499257e-10 * T3 - 3.06512651e-14 * T4) * + 0.0344091941366733; // species 33: C2H5O2 - result += - y[33] * - (+8.77641329e+00 + 5.93835815e-03 * T - 1.29227683e-06 * T2 + - 1.45802689e-10 * T3 - 6.62013448e-15 * T4 - 6.78748703e+03 * invT) * - 0.0163773337700622; + result += y[33] * + (+7.77641329e+00 + 1.18767163e-02 * T - 3.87683050e-06 * T2 + + 5.83210754e-10 * T3 - 3.31006724e-14 * T4) * + 0.0163773337700622; // species 61: IC4H9O2 - result += - y[61] * - (+1.59741221e+01 + 1.06767370e-02 * T - 2.46333702e-06 * T2 + - 2.89061028e-10 * T3 - 1.34881609e-14 * T4 - 1.72329304e+04 * invT) * - 0.0112215813452432; + result += y[61] * + (+1.49741221e+01 + 2.13534740e-02 * T - 7.39001105e-06 * T2 + + 1.15624411e-09 * T3 - 6.74408046e-14 * T4) * + 0.0112215813452432; // species 69: IC4KETII - result += - y[69] * - (+1.95143059e+01 + 9.11886975e-03 * T - 2.12969535e-06 * T2 + - 2.52003927e-10 * T3 - 1.18288070e-14 * T4 - 4.46884836e+04 * invT) * - 0.0096056865664473; + result += y[69] * + (+1.85143059e+01 + 1.82377395e-02 * T - 6.38908606e-06 * T2 + + 1.00801571e-09 * T3 - 5.91440350e-14 * T4) * + 0.0096056865664473; } // species with midpoint at T=1395 kelvin if (T < 1395) { // species 25: C2H4 - result += - y[25] * - (+2.33879687e-01 + 9.81673235e-03 * T - 3.89444047e-06 * T2 + - 9.10616132e-10 * T3 - 9.54885430e-14 * T4 + 5.46489338e+03 * invT) * - 0.0356455407428531; + result += y[25] * + (-7.66120313e-01 + 1.96334647e-02 * T - 1.16833214e-05 * T2 + + 3.64246453e-09 * T3 - 4.77442715e-13 * T4) * + 0.0356455407428531; // species 26: C2H3 - result += - y[26] * - (+1.25329724e+00 + 7.81291850e-03 * T - 3.59346263e-06 * T2 + - 1.04513658e-09 * T3 - 1.40272072e-13 * T4 + 3.50734773e+04 * invT) * - 0.0369740442209569; + result += y[26] * + (+2.53297240e-01 + 1.56258370e-02 * T - 1.07803879e-05 * T2 + + 4.18054634e-09 * T3 - 7.01360362e-13 * T4) * + 0.0369740442209569; // species 85: AC5H9O-C - result += - y[85] * - (-1.71420068e+00 + 3.45398733e-02 * T - 1.82366011e-05 * T2 + - 5.52657273e-09 * T3 - 7.16135628e-13 * T4 + 1.31695143e+02 * invT) * - 0.0117472922491366; + result += y[85] * + (-2.71420068e+00 + 6.90797467e-02 * T - 5.47098033e-05 * T2 + + 2.21062909e-08 * T3 - 3.58067814e-12 * T4) * + 0.0117472922491366; // species 99: ACC6H10 - result += - y[99] * - (-7.62523956e-01 + 3.38082029e-02 * T - 1.73897174e-05 * T2 + - 5.44967672e-09 * T3 - 7.58123020e-13 * T4 + 2.72970447e+03 * invT) * - 0.0121734472767998; + result += y[99] * + (-1.76252396e+00 + 6.76164058e-02 * T - 5.21691523e-05 * T2 + + 2.17987069e-08 * T3 - 3.79061510e-12 * T4) * + 0.0121734472767998; // species 123: BC8H16OOH-A - result += - y[123] * - (-3.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + - 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - 1.86411004e+04 * invT) * - 0.0068860090068998; + result += y[123] * + (-4.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + + 4.32557714e-08 * T3 - 7.44990097e-12 * T4) * + 0.0068860090068998; // species 124: BC8H16OOH-D - result += - y[124] * - (-3.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + - 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - 1.86411004e+04 * invT) * - 0.0068860090068998; + result += y[124] * + (-4.22207871e+00 + 1.26635635e-01 * T - 1.02426709e-04 * T2 + + 4.32557714e-08 * T3 - 7.44990097e-12 * T4) * + 0.0068860090068998; // species 139: IC8KETDB - result += - y[139] * - (-2.64616572e+00 + 6.31770405e-02 * T - 3.33856937e-05 * T2 + - 1.01960093e-08 * T3 - 1.34763758e-12 * T4 - 5.36421698e+04 * invT) * - 0.0062416907491901; + result += y[139] * + (-3.64616572e+00 + 1.26354081e-01 * T - 1.00157081e-04 * T2 + + 4.07840374e-08 * T3 - 6.73818789e-12 * T4) * + 0.0062416907491901; } else { // species 25: C2H4 - result += - y[25] * - (+5.22176372e+00 + 4.48068652e-03 * T - 1.01622962e-06 * T2 + - 1.17866381e-10 * T3 - 5.45479184e-15 * T4 + 3.60389679e+03 * invT) * - 0.0356455407428531; + result += y[25] * + (+4.22176372e+00 + 8.96137303e-03 * T - 3.04868886e-06 * T2 + + 4.71465524e-10 * T3 - 2.72739592e-14 * T4) * + 0.0356455407428531; // species 26: C2H3 - result += - y[26] * - (+5.07331248e+00 + 3.29158139e-03 * T - 7.45876413e-07 * T2 + - 8.64508448e-11 * T3 - 3.99880980e-15 * T4 + 3.37234748e+04 * invT) * - 0.0369740442209569; + result += y[26] * + (+4.07331248e+00 + 6.58316278e-03 * T - 2.23762924e-06 * T2 + + 3.45803379e-10 * T3 - 1.99940490e-14 * T4) * + 0.0369740442209569; // species 85: AC5H9O-C - result += - y[85] * - (+1.85587275e+01 + 9.20333345e-03 * T - 2.04500449e-06 * T2 + - 2.34291585e-10 * T3 - 1.07594340e-14 * T4 - 6.48338717e+03 * invT) * - 0.0117472922491366; + result += y[85] * + (+1.75587275e+01 + 1.84066669e-02 * T - 6.13501346e-06 * T2 + + 9.37166339e-10 * T3 - 5.37971701e-14 * T4) * + 0.0117472922491366; // species 99: ACC6H10 - result += - y[99] * - (+1.71179863e+01 + 1.14448818e-02 * T - 2.60563479e-06 * T2 + - 3.03033313e-10 * T3 - 1.40519748e-14 * T4 - 3.26888037e+03 * invT) * - 0.0121734472767998; + result += y[99] * + (+1.61179863e+01 + 2.28897637e-02 * T - 7.81690438e-06 * T2 + + 1.21213325e-09 * T3 - 7.02598741e-14 * T4) * + 0.0121734472767998; // species 123: BC8H16OOH-A - result += - y[123] * - (+3.29649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + - 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - 3.05966248e+04 * invT) * - 0.0068860090068998; + result += y[123] * + (+3.19649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + + 1.92175602e-09 * T3 - 1.12143669e-13 * T4) * + 0.0068860090068998; // species 124: BC8H16OOH-D - result += - y[124] * - (+3.29649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + - 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - 3.05966248e+04 * invT) * - 0.0068860090068998; + result += y[124] * + (+3.19649795e+01 + 3.54521526e-02 * T - 1.22760697e-05 * T2 + + 1.92175602e-09 * T3 - 1.12143669e-13 * T4) * + 0.0068860090068998; // species 139: IC8KETDB - result += - y[139] * - (+3.47542216e+01 + 1.70567856e-02 * T - 3.95232043e-06 * T2 + - 4.65245435e-10 * T3 - 2.17598874e-14 * T4 - 6.61213882e+04 * invT) * - 0.0062416907491901; + result += y[139] * + (+3.37542216e+01 + 3.41135713e-02 * T - 1.18569613e-05 * T2 + + 1.86098174e-09 * T3 - 1.08799437e-13 * T4) * + 0.0062416907491901; } // species with midpoint at T=1407 kelvin if (T < 1407) { // species 27: C2H2 - result += - y[27] * - (+2.06742667e+00 + 7.32842530e-03 * T - 5.09823543e-06 * T2 + - 2.07741440e-09 * T3 - 3.45864350e-13 * T4 + 2.59578589e+04 * invT) * - 0.0384054074813734; + result += y[27] * + (+1.06742667e+00 + 1.46568506e-02 * T - 1.52947063e-05 * T2 + + 8.30965761e-09 * T3 - 1.72932175e-12 * T4) * + 0.0384054074813734; // species 50: C3H6OOH2-1 - result += - y[50] * - (+2.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + - 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - 1.89377918e+03 * invT) * - 0.0133178845872122; + result += y[50] * + (+1.09193950e+00 + 4.69220394e-02 * T - 3.90280831e-05 * T2 + + 1.72381453e-08 * T3 - 3.07968979e-12 * T4) * + 0.0133178845872122; } else { // species 27: C2H2 - result += - y[27] * - (+4.98265164e+00 + 2.12996465e-03 * T - 4.58278410e-07 * T2 + - 5.11794910e-11 * T3 - 2.30383480e-15 * T4 + 2.52697118e+04 * invT) * - 0.0384054074813734; + result += y[27] * + (+3.98265164e+00 + 4.25992930e-03 * T - 1.37483523e-06 * T2 + + 2.04717964e-10 * T3 - 1.15191740e-14 * T4) * + 0.0384054074813734; // species 50: C3H6OOH2-1 - result += - y[50] * - (+1.42163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + - 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - 5.67381620e+03 * invT) * - 0.0133178845872122; + result += y[50] * + (+1.32163221e+01 + 1.43382450e-02 * T - 4.78004477e-06 * T2 + + 7.29133134e-10 * T3 - 4.17761973e-14 * T4) * + 0.0133178845872122; } // species with midpoint at T=1377 kelvin if (T < 1377) { // species 28: CH3CHO - result += - y[28] * - (+1.77060035e+00 + 9.22375805e-03 * T - 2.41379387e-06 * T2 + - 5.85911402e-11 * T3 + 6.71087782e-14 * T4 - 2.18078850e+04 * invT) * - 0.0226999296302181; + result += y[28] * + (+7.70600350e-01 + 1.84475161e-02 * T - 7.24138162e-06 * T2 + + 2.34364561e-10 * T3 + 3.35543891e-13 * T4) * + 0.0226999296302181; } else { // species 28: CH3CHO - result += - y[28] * - (+6.98518866e+00 + 4.83948893e-03 * T - 1.10613985e-06 * T2 + - 1.29006475e-10 * T3 - 5.99451806e-15 * T4 - 2.39807279e+04 * invT) * - 0.0226999296302181; + result += y[28] * + (+5.98518866e+00 + 9.67897787e-03 * T - 3.31841954e-06 * T2 + + 5.16025901e-10 * T3 - 2.99725903e-14 * T4) * + 0.0226999296302181; } // species with midpoint at T=1371 kelvin if (T < 1371) { // species 29: CH3CO - result += - y[29] * - (+2.52884150e+00 + 6.85760865e-03 * T - 1.42869159e-06 * T2 - - 1.92921070e-10 * T3 + 9.67672760e-14 * T4 - 3.02546532e+03 * invT) * - 0.0232315019165989; + result += y[29] * + (+1.52884150e+00 + 1.37152173e-02 * T - 4.28607476e-06 * T2 - + 7.71684278e-10 * T3 + 4.83836380e-13 * T4) * + 0.0232315019165989; // species 53: C3KET21 - result += - y[53] * - (+4.55686367e+00 + 1.78538418e-02 * T - 6.49040180e-06 * T2 + - 1.17673858e-09 * T3 - 7.39507614e-14 * T4 - 3.86710975e+04 * invT) * - 0.0111014898199338; + result += y[53] * + (+3.55686367e+00 + 3.57076837e-02 * T - 1.94712054e-05 * T2 + + 4.70695431e-09 * T3 - 3.69753807e-13 * T4) * + 0.0111014898199338; } else { // species 29: CH3CO - result += - y[29] * - (+6.56682466e+00 + 3.77654335e-03 * T - 8.66555947e-07 * T2 + - 1.01333749e-10 * T3 - 4.71752328e-15 * T4 - 4.76690401e+03 * invT) * - 0.0232315019165989; + result += y[29] * + (+5.56682466e+00 + 7.55308669e-03 * T - 2.59966784e-06 * T2 + + 4.05334994e-10 * T3 - 2.35876164e-14 * T4) * + 0.0232315019165989; // species 53: C3KET21 - result += - y[53] * - (+1.56377776e+01 + 7.20296710e-03 * T - 1.69602694e-06 * T2 + - 2.01769030e-10 * T3 - 9.50591300e-15 * T4 - 4.30657975e+04 * invT) * - 0.0111014898199338; + result += y[53] * + (+1.46377776e+01 + 1.44059342e-02 * T - 5.08808082e-06 * T2 + + 8.07076119e-10 * T3 - 4.75295650e-14 * T4) * + 0.0111014898199338; } // species with midpoint at T=1393 kelvin if (T < 1393) { // species 32: C2H5O - result += - y[32] * - (+2.87429022e-01 + 1.43250459e-02 * T - 6.12856693e-06 * T2 + - 1.50774045e-09 * T3 - 1.60912529e-13 * T4 - 3.35717377e+03 * invT) * - 0.0221921395441735; + result += y[32] * + (-7.12570978e-01 + 2.86500918e-02 * T - 1.83857008e-05 * T2 + + 6.03096179e-09 * T3 - 8.04562643e-13 * T4) * + 0.0221921395441735; // species 37: C2H3CHO - result += - y[37] * - (+2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + - 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * - 0.0178367579908676; + result += y[37] * + (-7.07644838e-01 + 3.54321417e-02 * T - 2.94936324e-05 * T2 + + 1.28100124e-08 * T3 - 2.26144108e-12 * T4) * + 0.0178367579908676; // species 59: IC4H7 - result += - y[59] * - (-7.20881697e-04 + 2.18247865e-02 * T - 1.05461959e-05 * T2 + - 3.09962457e-09 * T3 - 4.08756720e-13 * T4 + 1.43654373e+04 * invT) * - 0.0181488203266788; + result += y[59] * + (-1.00072088e+00 + 4.36495730e-02 * T - 3.16385877e-05 * T2 + + 1.23984983e-08 * T3 - 2.04378360e-12 * T4) * + 0.0181488203266788; // species 82: CC5H10 - result += - y[82] * - (-1.83685605e+00 + 3.03854733e-02 * T - 1.40530859e-05 * T2 + - 3.90259930e-09 * T3 - 4.86285532e-13 * T4 - 5.34864282e+03 * invT) * - 0.0142582162971412; + result += y[82] * + (-2.83685605e+00 + 6.07709466e-02 * T - 4.21592576e-05 * T2 + + 1.56103972e-08 * T3 - 2.43142766e-12 * T4) * + 0.0142582162971412; // species 89: CC6H12 - result += - y[89] * - (-1.31890347e+00 + 3.42987259e-02 * T - 1.46627225e-05 * T2 + - 3.68229763e-09 * T3 - 4.11589010e-13 * T4 - 9.79395525e+03 * invT) * - 0.0118818469142844; + result += y[89] * + (-2.31890347e+00 + 6.85974519e-02 * T - 4.39881674e-05 * T2 + + 1.47291905e-08 * T3 - 2.05794505e-12 * T4) * + 0.0118818469142844; // species 104: NEOC5H10OOH - result += - y[104] * - (-6.05220938e-01 + 3.97956288e-02 * T - 2.07921904e-05 * T2 + - 6.34734905e-09 * T3 - 8.45162208e-13 * T4 - 8.28955104e+03 * invT) * - 0.0096954654308180; + result += y[104] * + (-1.60522094e+00 + 7.95912576e-02 * T - 6.23765713e-05 * T2 + + 2.53893962e-08 * T3 - 4.22581104e-12 * T4) * + 0.0096954654308180; // species 109: BC8H17 - result += - y[109] * - (-3.09104262e+00 + 5.11594480e-02 * T - 2.28286291e-05 * T2 + - 5.75459850e-09 * T3 - 6.14026160e-13 * T4 - 6.62829069e+03 * invT) * - 0.0088320497421041; + result += y[109] * + (-4.09104262e+00 + 1.02318896e-01 * T - 6.84858873e-05 * T2 + + 2.30183940e-08 * T3 - 3.07013080e-12 * T4) * + 0.0088320497421041; // species 114: AC8H17O2 - result += - y[114] * - (-1.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + - 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - 2.37742056e+04 * invT) * - 0.0068860090068998; + result += y[114] * + (-2.78614072e+00 + 1.14754903e-01 * T - 8.50604719e-05 * T2 + + 3.34040935e-08 * T3 - 5.45173228e-12 * T4) * + 0.0068860090068998; // species 117: DC8H17O2 - result += - y[117] * - (-1.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + - 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - 2.37742056e+04 * invT) * - 0.0068860090068998; + result += y[117] * + (-2.78614072e+00 + 1.14754903e-01 * T - 8.50604719e-05 * T2 + + 3.34040935e-08 * T3 - 5.45173228e-12 * T4) * + 0.0068860090068998; // species 131: AC8H16OOH-BO2 - result += - y[131] * - (-1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + - 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - 3.67109267e+04 * invT) * - 0.0056427039837490; + result += y[131] * + (-2.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + + 4.54644888e-08 * T3 - 7.86976880e-12 * T4) * + 0.0056427039837490; // species 132: BC8H16OOH-AO2 - result += - y[132] * - (-1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + - 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - 3.67109267e+04 * invT) * - 0.0056427039837490; + result += y[132] * + (-2.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + + 4.54644888e-08 * T3 - 7.86976880e-12 * T4) * + 0.0056427039837490; // species 133: BC8H16OOH-DO2 - result += - y[133] * - (-1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + - 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - 3.67109267e+04 * invT) * - 0.0056427039837490; + result += y[133] * + (-2.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + + 4.54644888e-08 * T3 - 7.86976880e-12 * T4) * + 0.0056427039837490; // species 135: DC8H16OOH-BO2 - result += - y[135] * - (-1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + - 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - 3.67109267e+04 * invT) * - 0.0056427039837490; + result += y[135] * + (-2.29316549e+00 + 1.32762515e-01 * T - 1.07403628e-04 * T2 + + 4.54644888e-08 * T3 - 7.86976880e-12 * T4) * + 0.0056427039837490; // species 137: IC8KETBA - result += - y[137] * - (-3.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + - 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - 5.32214668e+04 * invT) * - 0.0062416907491901; + result += y[137] * + (-4.65722567e+00 + 1.27159677e-01 * T - 1.00732622e-04 * T2 + + 4.13367943e-08 * T3 - 6.92386575e-12 * T4) * + 0.0062416907491901; // species 138: IC8KETBD - result += - y[138] * - (-3.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + - 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - 5.32214668e+04 * invT) * - 0.0062416907491901; + result += y[138] * + (-4.65722567e+00 + 1.27159677e-01 * T - 1.00732622e-04 * T2 + + 4.13367943e-08 * T3 - 6.92386575e-12 * T4) * + 0.0062416907491901; } else { // species 32: C2H5O - result += - y[32] * - (+8.23717244e+00 + 5.54429395e-03 * T - 1.26269457e-06 * T2 + - 1.46903368e-10 * T3 - 6.81425778e-15 * T4 - 6.22948597e+03 * invT) * - 0.0221921395441735; + result += y[32] * + (+7.23717244e+00 + 1.10885879e-02 * T - 3.78808372e-06 * T2 + + 5.87613473e-10 * T3 - 3.40712889e-14 * T4) * + 0.0221921395441735; // species 37: C2H3CHO - result += - y[37] * - (+1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + - 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - 1.49630281e+04 * invT) * - 0.0178367579908676; + result += y[37] * + (+9.41849590e+00 + 9.48963321e-03 * T - 3.29310529e-06 * T2 + + 5.16279203e-10 * T3 - 3.01587291e-14 * T4) * + 0.0178367579908676; // species 59: IC4H7 - result += - y[59] * - (+1.16382753e+01 + 7.88406495e-03 * T - 1.79512953e-06 * T2 + - 2.08793232e-10 * T3 - 9.68282166e-15 * T4 + 1.03408230e+04 * invT) * - 0.0181488203266788; + result += y[59] * + (+1.06382753e+01 + 1.57681299e-02 * T - 5.38538858e-06 * T2 + + 8.35172927e-10 * T3 - 4.84141083e-14 * T4) * + 0.0181488203266788; // species 82: CC5H10 - result += - y[82] * - (+1.46491909e+01 + 1.12711030e-02 * T - 2.57351000e-06 * T2 + - 2.99896510e-10 * T3 - 1.39263549e-14 * T4 - 1.11652332e+04 * invT) * - 0.0142582162971412; + result += y[82] * + (+1.36491909e+01 + 2.25422061e-02 * T - 7.72053001e-06 * T2 + + 1.19958604e-09 * T3 - 6.96317745e-14 * T4) * + 0.0142582162971412; // species 89: CC6H12 - result += - y[89] * - (+1.72953713e+01 + 1.37452233e-02 * T - 3.14071291e-06 * T2 + - 3.66160573e-10 * T3 - 1.70085514e-14 * T4 - 1.65683634e+04 * invT) * - 0.0118818469142844; + result += y[89] * + (+1.62953713e+01 + 2.74904466e-02 * T - 9.42213872e-06 * T2 + + 1.46464229e-09 * T3 - 8.50427572e-14 * T4) * + 0.0118818469142844; // species 104: NEOC5H10OOH - result += - y[104] * - (+2.25938496e+01 + 1.13267780e-02 * T - 2.62348131e-06 * T2 + - 3.08716153e-10 * T3 - 1.44349894e-14 * T4 - 1.60940953e+04 * invT) * - 0.0096954654308180; + result += y[104] * + (+2.15938496e+01 + 2.26535559e-02 * T - 7.87044393e-06 * T2 + + 1.23486461e-09 * T3 - 7.21749471e-14 * T4) * + 0.0096954654308180; // species 109: BC8H17 - result += - y[109] * - (+2.64569179e+01 + 1.77710376e-02 * T - 4.01736613e-06 * T2 + - 4.65223392e-10 * T3 - 2.15143788e-14 * T4 - 1.70392791e+04 * invT) * - 0.0088320497421041; + result += y[109] * + (+2.54569179e+01 + 3.55420752e-02 * T - 1.20520984e-05 * T2 + + 1.86089357e-09 * T3 - 1.07571894e-13 * T4) * + 0.0088320497421041; // species 114: AC8H17O2 - result += - y[114] * - (+3.02815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + - 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - 3.48032462e+04 * invT) * - 0.0068860090068998; + result += y[114] * + (+2.92815958e+01 + 3.78729072e-02 * T - 1.30468383e-05 * T2 + + 2.03524213e-09 * T3 - 1.18471267e-13 * T4) * + 0.0068860090068998; // species 117: DC8H17O2 - result += - y[117] * - (+3.02815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + - 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - 3.48032462e+04 * invT) * - 0.0068860090068998; + result += y[117] * + (+2.92815958e+01 + 3.78729072e-02 * T - 1.30468383e-05 * T2 + + 2.03524213e-09 * T3 - 1.18471267e-13 * T4) * + 0.0068860090068998; // species 131: AC8H16OOH-BO2 - result += - y[131] * - (+3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + - 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - 4.93845688e+04 * invT) * - 0.0056427039837490; + result += y[131] * + (+3.58372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + + 2.02329750e-09 * T3 - 1.18291456e-13 * T4) * + 0.0056427039837490; // species 132: BC8H16OOH-AO2 - result += - y[132] * - (+3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + - 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - 4.93845688e+04 * invT) * - 0.0056427039837490; + result += y[132] * + (+3.58372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + + 2.02329750e-09 * T3 - 1.18291456e-13 * T4) * + 0.0056427039837490; // species 133: BC8H16OOH-DO2 - result += - y[133] * - (+3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + - 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - 4.93845688e+04 * invT) * - 0.0056427039837490; + result += y[133] * + (+3.58372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + + 2.02329750e-09 * T3 - 1.18291456e-13 * T4) * + 0.0056427039837490; // species 135: DC8H16OOH-BO2 - result += - y[135] * - (+3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + - 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - 4.93845688e+04 * invT) * - 0.0056427039837490; + result += y[135] * + (+3.58372436e+01 + 3.70741924e-02 * T - 1.28898032e-05 * T2 + + 2.02329750e-09 * T3 - 1.18291456e-13 * T4) * + 0.0056427039837490; // species 137: IC8KETBA - result += - y[137] * - (+3.36880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + - 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - 6.57501190e+04 * invT) * - 0.0062416907491901; + result += y[137] * + (+3.26880261e+01 + 3.51530815e-02 * T - 1.22449632e-05 * T2 + + 1.92459229e-09 * T3 - 1.12625930e-13 * T4) * + 0.0062416907491901; // species 138: IC8KETBD - result += - y[138] * - (+3.36880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + - 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - 6.57501190e+04 * invT) * - 0.0062416907491901; + result += y[138] * + (+3.26880261e+01 + 3.51530815e-02 * T - 1.22449632e-05 * T2 + + 1.92459229e-09 * T3 - 1.12625930e-13 * T4) * + 0.0062416907491901; } // species with midpoint at T=1492 kelvin if (T < 1492) { // species 34: C2H3O1-2 - result += - y[34] * - (-1.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + - 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + 1.52459425e+04 * invT) * - 0.0232315019165989; + result += y[34] * + (-2.62965122e+00 + 2.93455486e-02 * T - 2.43737550e-05 * T2 + + 1.00522325e-08 * T3 - 1.61259036e-12 * T4) * + 0.0232315019165989; } else { // species 34: C2H3O1-2 - result += - y[34] * - (+6.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + - 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + 1.26442200e+04 * invT) * - 0.0232315019165989; + result += y[34] * + (+5.88486471e+00 + 6.94720501e-03 * T - 2.23214698e-06 * T2 + + 3.32190767e-10 * T3 - 1.87124555e-14 * T4) * + 0.0232315019165989; } // species with midpoint at T=1382 kelvin if (T < 1382) { // species 35: CH3COCH3 - result += - y[35] * - (+1.24527408e+00 + 1.49880127e-02 * T - 4.66755537e-06 * T2 + - 5.41133780e-10 * T3 + 2.55274590e-14 * T4 - 2.78348727e+04 * invT) * - 0.0172176308539945; + result += y[35] * + (+2.45274080e-01 + 2.99760255e-02 * T - 1.40026661e-05 * T2 + + 2.16453512e-09 * T3 + 1.27637295e-13 * T4) * + 0.0172176308539945; // species 44: C3H5-T - result += - y[44] * - (+2.17916644e+00 + 1.01913311e-02 * T - 2.63804611e-06 * T2 + - 1.19226547e-10 * T3 + 5.40797072e-14 * T4 + 2.96002535e+04 * invT) * - 0.0243468945535997; + result += y[44] * + (+1.17916644e+00 + 2.03826623e-02 * T - 7.91413834e-06 * T2 + + 4.76906187e-10 * T3 + 2.70398536e-13 * T4) * + 0.0243468945535997; } else { // species 35: CH3COCH3 - result += - y[35] * - (+9.62674379e+00 + 7.27596225e-03 * T - 1.65916486e-06 * T2 + - 1.93198648e-10 * T3 - 8.96734330e-15 * T4 - 3.11862263e+04 * invT) * - 0.0172176308539945; + result += y[35] * + (+8.62674379e+00 + 1.45519245e-02 * T - 4.97749457e-06 * T2 + + 7.72794591e-10 * T3 - 4.48367165e-14 * T4) * + 0.0172176308539945; // species 44: C3H5-T - result += - y[44] * - (+7.37492443e+00 + 5.87550305e-03 * T - 1.33340428e-06 * T2 + - 1.54736849e-10 * T3 - 7.16430036e-15 * T4 + 2.73982108e+04 * invT) * - 0.0243468945535997; + result += y[44] * + (+6.37492443e+00 + 1.17510061e-02 * T - 4.00021283e-06 * T2 + + 6.18947395e-10 * T3 - 3.58215018e-14 * T4) * + 0.0243468945535997; } // species with midpoint at T=1388 kelvin if (T < 1388) { // species 36: CH3COCH2 - result += - y[36] * - (+1.22337251e+00 + 1.62273371e-02 * T - 7.11808393e-06 * T2 + - 1.74194434e-09 * T3 - 1.79832060e-13 * T4 - 6.59419324e+03 * invT) * - 0.0175217269414073; + result += y[36] * + (+2.23372510e-01 + 3.24546742e-02 * T - 2.13542518e-05 * T2 + + 6.96777735e-09 * T3 - 8.99160299e-13 * T4) * + 0.0175217269414073; // species 41: C3H6 - result += - y[41] * - (+3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + - 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.17760132e+03 * invT) * - 0.0237636938285687; + result += y[41] * + (-6.05384556e-01 + 2.89107662e-02 * T - 1.54886808e-05 * T2 + + 3.88814209e-09 * T3 - 3.37890352e-13 * T4) * + 0.0237636938285687; // species 52: IC3H7O2 - result += - y[52] * - (+1.49941639e+00 + 2.21540602e-02 * T - 1.07471485e-05 * T2 + - 3.24217840e-09 * T3 - 4.46741138e-13 * T4 - 1.02587980e+04 * invT) * - 0.0133178845872122; + result += y[52] * + (+4.99416390e-01 + 4.43081205e-02 * T - 3.22414456e-05 * T2 + + 1.29687136e-08 * T3 - 2.23370569e-12 * T4) * + 0.0133178845872122; // species 58: IC4H8 - result += - y[58] * - (+9.38433173e-01 + 1.95273643e-02 * T - 7.21457160e-06 * T2 + - 1.46816769e-09 * T3 - 1.22887096e-13 * T4 - 3.95452013e+03 * invT) * - 0.0178227703714265; + result += y[58] * + (-6.15668270e-02 + 3.90547287e-02 * T - 2.16437148e-05 * T2 + + 5.87267077e-09 * T3 - 6.14435479e-13 * T4) * + 0.0178227703714265; // species 60: TC4H9O2 - result += - y[60] * - (+1.08742583e+00 + 2.91390354e-02 * T - 1.44430899e-05 * T2 + - 4.42231338e-09 * T3 - 6.13539212e-13 * T4 - 1.49456640e+04 * invT) * - 0.0112215813452432; + result += y[60] * + (+8.74258300e-02 + 5.82780709e-02 * T - 4.33292697e-05 * T2 + + 1.76892535e-08 * T3 - 3.06769606e-12 * T4) * + 0.0112215813452432; // species 62: IC4H8O2H-I - result += - y[62] * - (+9.94784793e-01 + 2.94606120e-02 * T - 1.41734075e-05 * T2 + - 4.03426435e-09 * T3 - 5.11809804e-13 * T4 - 4.08029057e+03 * invT) * - 0.0112215813452432; + result += y[62] * + (-5.21520700e-03 + 5.89212240e-02 * T - 4.25202225e-05 * T2 + + 1.61370574e-08 * T3 - 2.55904902e-12 * T4) * + 0.0112215813452432; } else { // species 36: CH3COCH2 - result += - y[36] * - (+1.08892477e+01 + 5.57703375e-03 * T - 1.28505595e-06 * T2 + - 1.50708512e-10 * T3 - 7.03066898e-15 * T4 - 1.00741464e+04 * invT) * - 0.0175217269414073; + result += y[36] * + (+9.88924770e+00 + 1.11540675e-02 * T - 3.85516785e-06 * T2 + + 6.02834048e-10 * T3 - 3.51533449e-14 * T4) * + 0.0175217269414073; // species 41: C3H6 - result += - y[41] * - (+8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + - 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.76749303e+03 * invT) * - 0.0237636938285687; + result += y[41] * + (+7.01595958e+00 + 1.37023634e-02 * T - 4.66249733e-06 * T2 + + 7.21254402e-10 * T3 - 4.17370126e-14 * T4) * + 0.0237636938285687; // species 52: IC3H7O2 - result += - y[52] * - (+1.32493493e+01 + 8.20410950e-03 * T - 1.89144021e-06 * T2 + - 2.21834085e-10 * T3 - 1.03472307e-14 * T4 - 1.44109855e+04 * invT) * - 0.0133178845872122; + result += y[52] * + (+1.22493493e+01 + 1.64082190e-02 * T - 5.67432062e-06 * T2 + + 8.87336340e-10 * T3 - 5.17361535e-14 * T4) * + 0.0133178845872122; // species 58: IC4H8 - result += - y[58] * - (+1.12258330e+01 + 9.08978990e-03 * T - 2.06782864e-06 * T2 + - 2.40361115e-10 * T3 - 1.11417611e-14 * T4 - 7.90617899e+03 * invT) * - 0.0178227703714265; + result += y[58] * + (+1.02258330e+01 + 1.81795798e-02 * T - 6.20348592e-06 * T2 + + 9.61444458e-10 * T3 - 5.57088057e-14 * T4) * + 0.0178227703714265; // species 60: TC4H9O2 - result += - y[60] * - (+1.67061556e+01 + 1.03663890e-02 * T - 2.39198723e-06 * T2 + - 2.80706183e-10 * T3 - 1.30988277e-14 * T4 - 2.04046924e+04 * invT) * - 0.0112215813452432; + result += y[60] * + (+1.57061556e+01 + 2.07327780e-02 * T - 7.17596169e-06 * T2 + + 1.12282473e-09 * T3 - 6.54941386e-14 * T4) * + 0.0112215813452432; // species 62: IC4H8O2H-I - result += - y[62] * - (+1.80246456e+01 + 9.68341320e-03 * T - 2.24892165e-06 * T2 + - 2.65100322e-10 * T3 - 1.24101289e-14 * T4 - 1.00858977e+04 * invT) * - 0.0112215813452432; + result += y[62] * + (+1.70246456e+01 + 1.93668264e-02 * T - 6.74676496e-06 * T2 + + 1.06040129e-09 * T3 - 6.20506445e-14 * T4) * + 0.0112215813452432; } // species with midpoint at T=1402 kelvin if (T < 1402) { // species 38: C2H3CO - result += - y[38] * - (+1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + - 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + 4.25770215e+03 * invT) * - 0.0181633246149375; + result += y[38] * + (+3.62420130e-01 + 3.15273972e-02 * T - 3.00218935e-05 * T2 + + 1.48167112e-08 * T3 - 2.87971530e-12 * T4) * + 0.0181633246149375; } else { // species 38: C2H3CO - result += - y[38] * - (+9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + - 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT) * - 0.0181633246149375; + result += y[38] * + (+8.37467676e+00 + 7.91296900e-03 * T - 2.67198280e-06 * T2 + + 4.11115430e-10 * T3 - 2.36978981e-14 * T4) * + 0.0181633246149375; } // species with midpoint at T=1362 kelvin if (T < 1362) { // species 39: C2H5CO - result += - y[39] * - (+8.35352246e+00 - 2.04369864e-03 * T + 1.21405985e-05 * T2 - - 6.81144282e-09 * T3 + 1.21288053e-12 * T4 - 6.58577307e+03 * invT) * - 0.0175217269414073; + result += y[39] * + (+7.35352246e+00 - 4.08739727e-03 * T + 3.64217954e-05 * T2 - + 2.72457713e-08 * T3 + 6.06440266e-12 * T4) * + 0.0175217269414073; } else { // species 39: C2H5CO - result += - y[39] * - (+1.00147418e+01 + 8.07639805e-03 * T - 2.20992041e-06 * T2 + - 2.88226667e-10 * T3 - 1.44252692e-14 * T4 - 1.00430305e+04 * invT) * - 0.0175217269414073; + result += y[39] * + (+9.01474180e+00 + 1.61527961e-02 * T - 6.62976122e-06 * T2 + + 1.15290667e-09 * T3 - 7.21263458e-14 * T4) * + 0.0175217269414073; } // species with midpoint at T=1373 kelvin if (T < 1373) { // species 40: IC3H7 - result += - y[40] * - (+1.63417589e+00 + 1.20085686e-02 * T - 1.57602689e-06 * T2 - - 8.10886507e-10 * T3 + 2.47078088e-13 * T4 + 9.20752889e+03 * invT) * - 0.0232077792476038; + result += y[40] * + (+6.34175890e-01 + 2.40171372e-02 * T - 4.72808067e-06 * T2 - + 3.24354603e-09 * T3 + 1.23539044e-12 * T4) * + 0.0232077792476038; } else { // species 40: IC3H7 - result += - y[40] * - (+8.14705217e+00 + 7.93635530e-03 * T - 1.81537180e-06 * T2 + - 2.11801922e-10 * T3 - 9.84357504e-15 * T4 + 6.18073367e+03 * invT) * - 0.0232077792476038; + result += y[40] * + (+7.14705217e+00 + 1.58727106e-02 * T - 5.44611541e-06 * T2 + + 8.47207689e-10 * T3 - 4.92178752e-14 * T4) * + 0.0232077792476038; } // species with midpoint at T=1397 kelvin if (T < 1397) { // species 42: C3H5-A - result += - y[42] * - (-5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + - 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.94941423e+04 * invT) * - 0.0243468945535997; + result += y[42] * + (-1.52913196e+00 + 3.34559100e-02 * T - 2.53401027e-05 * T2 + + 1.02865754e-08 * T3 - 1.73258340e-12 * T4) * + 0.0243468945535997; // species 63: TC4H9O - result += - y[63] * - (-5.32084074e-01 + 2.85806734e-02 * T - 1.40059076e-05 * T2 + - 4.09363563e-09 * T3 - 5.28249400e-13 * T4 - 1.34963439e+04 * invT) * - 0.0136770840456815; + result += y[63] * + (-1.53208407e+00 + 5.71613469e-02 * T - 4.20177228e-05 * T2 + + 1.63745425e-08 * T3 - 2.64124700e-12 * T4) * + 0.0136770840456815; // species 73: IC3H5CO - result += - y[73] * - (+1.85097069e+00 + 2.09427923e-02 * T - 1.20851244e-05 * T2 + - 4.14226648e-09 * T3 - 6.11701692e-13 * T4 + 1.70381441e+02 * invT) * - 0.0144753412561701; + result += y[73] * + (+8.50970690e-01 + 4.18855846e-02 * T - 3.62553731e-05 * T2 + + 1.65690659e-08 * T3 - 3.05850846e-12 * T4) * + 0.0144753412561701; // species 75: IC3H6CO - result += - y[75] * - (+2.28039055e+00 + 2.08508495e-02 * T - 1.08363220e-05 * T2 + - 3.43108548e-09 * T3 - 4.81146264e-13 * T4 - 1.63939712e+04 * invT) * - 0.0142671669686550; + result += y[75] * + (+1.28039055e+00 + 4.17016989e-02 * T - 3.25089661e-05 * T2 + + 1.37243419e-08 * T3 - 2.40573132e-12 * T4) * + 0.0142671669686550; // species 106: TC4H9CO - result += - y[106] * - (-9.77833363e-01 + 3.20286742e-02 * T - 1.55469623e-05 * T2 + - 4.30356705e-09 * T3 - 5.11362610e-13 * T4 - 1.29463546e+04 * invT) * - 0.0117472922491366; + result += y[106] * + (-1.97783336e+00 + 6.40573484e-02 * T - 4.66408868e-05 * T2 + + 1.72142682e-08 * T3 - 2.55681305e-12 * T4) * + 0.0117472922491366; // species 113: JC8H16 - result += - y[113] * - (-3.31862122e+00 + 5.21576525e-02 * T - 2.54921004e-05 * T2 + - 7.30423047e-09 * T3 - 9.13827724e-13 * T4 - 1.65448250e+04 * invT) * - 0.0089113851857133; + result += y[113] * + (-4.31862122e+00 + 1.04315305e-01 * T - 7.64763013e-05 * T2 + + 2.92169219e-08 * T3 - 4.56913862e-12 * T4) * + 0.0089113851857133; } else { // species 42: C3H5-A - result += - y[42] * - (+8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + - 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.64683289e+04 * invT) * - 0.0243468945535997; + result += y[42] * + (+7.45883958e+00 + 1.12695483e-02 * T - 3.83792864e-06 * T2 + + 5.94059119e-10 * T3 - 3.43918030e-14 * T4) * + 0.0243468945535997; // species 63: TC4H9O - result += - y[63] * - (+1.50819361e+01 + 9.72270640e-03 * T - 2.20444537e-06 * T2 + - 2.55697900e-10 * T3 - 1.18359386e-14 * T4 - 1.88111456e+04 * invT) * - 0.0136770840456815; + result += y[63] * + (+1.40819361e+01 + 1.94454128e-02 * T - 6.61333610e-06 * T2 + + 1.02279160e-09 * T3 - 5.91796928e-14 * T4) * + 0.0136770840456815; // species 73: IC3H5CO - result += - y[73] * - (+1.30667437e+01 + 5.83521220e-03 * T - 1.33035508e-06 * T2 + - 1.54874537e-10 * T3 - 7.18696498e-15 * T4 - 3.36519344e+03 * invT) * - 0.0144753412561701; + result += y[73] * + (+1.20667437e+01 + 1.16704244e-02 * T - 3.99106523e-06 * T2 + + 6.19498148e-10 * T3 - 3.59348249e-14 * T4) * + 0.0144753412561701; // species 75: IC3H6CO - result += - y[75] * - (+1.32548232e+01 + 7.00713935e-03 * T - 1.59636738e-06 * T2 + - 1.85731086e-10 * T3 - 8.61475132e-15 * T4 - 2.00529779e+04 * invT) * - 0.0142671669686550; + result += y[75] * + (+1.22548232e+01 + 1.40142787e-02 * T - 4.78910215e-06 * T2 + + 7.42924342e-10 * T3 - 4.30737566e-14 * T4) * + 0.0142671669686550; // species 106: TC4H9CO - result += - y[106] * - (+1.79864364e+01 + 9.70071820e-03 * T - 2.22238623e-06 * T2 + - 2.59649115e-10 * T3 - 1.20812914e-14 * T4 - 1.94463168e+04 * invT) * - 0.0117472922491366; + result += y[106] * + (+1.69864364e+01 + 1.94014364e-02 * T - 6.66715870e-06 * T2 + + 1.03859646e-09 * T3 - 6.04064572e-14 * T4) * + 0.0117472922491366; // species 113: JC8H16 - result += - y[113] * - (+2.60101527e+01 + 1.69851622e-02 * T - 3.84741503e-06 * T2 + - 4.46057035e-10 * T3 - 2.06424400e-14 * T4 - 2.65174535e+04 * invT) * - 0.0089113851857133; + result += y[113] * + (+2.50101527e+01 + 3.39703243e-02 * T - 1.15422451e-05 * T2 + + 1.78422814e-09 * T3 - 1.03212200e-13 * T4) * + 0.0089113851857133; } // species with midpoint at T=1390 kelvin if (T < 1390) { // species 43: C3H5-S - result += - y[43] * - (+1.32807335e+00 + 1.26553957e-02 * T - 5.05101463e-06 * T2 + - 1.18586391e-09 * T3 - 1.24933217e-13 * T4 + 3.07981100e+04 * invT) * - 0.0243468945535997; + result += y[43] * + (+3.28073350e-01 + 2.53107914e-02 * T - 1.51530439e-05 * T2 + + 4.74345565e-09 * T3 - 6.24666084e-13 * T4) * + 0.0243468945535997; // species 64: TC4H9O2H - result += - y[64] * - (+1.14505932e-01 + 3.35753927e-02 * T - 1.71859470e-05 * T2 + - 5.25640913e-09 * T3 - 7.12934048e-13 * T4 - 3.17928725e+04 * invT) * - 0.0110960697720867; + result += y[64] * + (-8.85494068e-01 + 6.71507854e-02 * T - 5.15578410e-05 * T2 + + 2.10256365e-08 * T3 - 3.56467024e-12 * T4) * + 0.0110960697720867; // species 71: IC4H6OH - result += - y[71] * - (+8.63371227e-01 + 2.34355641e-02 * T - 1.14526780e-05 * T2 + - 3.32577630e-09 * T3 - 4.27829950e-13 * T4 - 3.14948305e+03 * invT) * - 0.0140648954275025; + result += y[71] * + (-1.36628773e-01 + 4.68711282e-02 * T - 3.43580339e-05 * T2 + + 1.33031052e-08 * T3 - 2.13914975e-12 * T4) * + 0.0140648954275025; // species 84: CC5H9-B - result += - y[84] * - (-1.34298383e+00 + 2.70040934e-02 * T - 1.13085366e-05 * T2 + - 2.71008888e-09 * T3 - 2.82149374e-13 * T4 + 1.04932842e+04 * invT) * - 0.0144661275623128; + result += y[84] * + (-2.34298383e+00 + 5.40081867e-02 * T - 3.39256098e-05 * T2 + + 1.08403555e-08 * T3 - 1.41074687e-12 * T4) * + 0.0144661275623128; // species 98: YC7H15O2 - result += - y[98] * - (-1.76194227e-01 + 4.86283817e-02 * T - 2.36945261e-05 * T2 + - 7.01217415e-09 * T3 - 9.33755806e-13 * T4 - 2.46466146e+04 * invT) * - 0.0076222417012843; + result += y[98] * + (-1.17619423e+00 + 9.72567634e-02 * T - 7.10835784e-05 * T2 + + 2.80486966e-08 * T3 - 4.66877903e-12 * T4) * + 0.0076222417012843; // species 110: CC8H17 - result += - y[110] * - (-9.73159697e-02 + 4.46326862e-02 * T - 1.70957938e-05 * T2 + - 3.44101320e-09 * T3 - 2.55576792e-13 * T4 - 8.81147302e+03 * invT) * - 0.0088320497421041; + result += y[110] * + (-1.09731597e+00 + 8.92653724e-02 * T - 5.12873814e-05 * T2 + + 1.37640528e-08 * T3 - 1.27788396e-12 * T4) * + 0.0088320497421041; // species 121: AC8H16OOH-B - result += - y[121] * - (-2.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + - 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - 1.76383455e+04 * invT) * - 0.0068860090068998; + result += y[121] * + (-3.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + + 3.10689399e-08 * T3 - 4.59880303e-12 * T4) * + 0.0068860090068998; // species 127: DC8H16OOH-B - result += - y[127] * - (-2.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + - 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - 1.72357285e+04 * invT) * - 0.0068860090068998; + result += y[127] * + (-3.06912730e+00 + 1.16142139e-01 * T - 8.44026727e-05 * T2 + + 3.10689399e-08 * T3 - 4.59880303e-12 * T4) * + 0.0068860090068998; // species 140: IC3H7COC3H6-T - result += - y[140] * - (-6.60479235e-01 + 4.19215085e-02 * T - 1.93116315e-05 * T2 + - 5.25593535e-09 * T3 - 6.37920462e-13 * T4 - 2.21318078e+04 * invT) * - 0.0088354833009366; + result += y[140] * + (-1.66047923e+00 + 8.38430170e-02 * T - 5.79348944e-05 * T2 + + 2.10237414e-08 * T3 - 3.18960231e-12 * T4) * + 0.0088354833009366; } else { // species 43: C3H5-S - result += - y[43] * - (+7.88765879e+00 + 5.65062955e-03 * T - 1.28071043e-06 * T2 + - 1.48495669e-10 * T3 - 6.87134350e-15 * T4 + 2.83484913e+04 * invT) * - 0.0243468945535997; + result += y[43] * + (+6.88765879e+00 + 1.13012591e-02 * T - 3.84213130e-06 * T2 + + 5.93982677e-10 * T3 - 3.43567175e-14 * T4) * + 0.0243468945535997; // species 64: TC4H9O2H - result += - y[64] * - (+1.91617041e+01 + 1.04578625e-02 * T - 2.42448940e-06 * T2 + - 2.85452472e-10 * T3 - 1.33515427e-14 * T4 - 3.83201687e+04 * invT) * - 0.0110960697720867; + result += y[64] * + (+1.81617041e+01 + 2.09157249e-02 * T - 7.27346821e-06 * T2 + + 1.14180989e-09 * T3 - 6.67577135e-14 * T4) * + 0.0110960697720867; // species 71: IC4H6OH - result += - y[71] * - (+1.40310926e+01 + 7.76587705e-03 * T - 1.77584987e-06 * T2 + - 2.07196476e-10 * T3 - 9.63090514e-15 * T4 - 7.69378228e+03 * invT) * - 0.0140648954275025; + result += y[71] * + (+1.30310926e+01 + 1.55317541e-02 * T - 5.32754961e-06 * T2 + + 8.28785902e-10 * T3 - 4.81545257e-14 * T4) * + 0.0140648954275025; // species 84: CC5H9-B - result += - y[84] * - (+1.37488177e+01 + 1.06484334e-02 * T - 2.43889035e-06 * T2 + - 2.84819275e-10 * T3 - 1.32464578e-14 * T4 + 4.95421077e+03 * invT) * - 0.0144661275623128; + result += y[84] * + (+1.27488177e+01 + 2.12968668e-02 * T - 7.31667105e-06 * T2 + + 1.13927710e-09 * T3 - 6.62322892e-14 * T4) * + 0.0144661275623128; // species 98: YC7H15O2 - result += - y[98] * - (+2.63777368e+01 + 1.70497967e-02 * T - 3.92395160e-06 * T2 + - 4.59704500e-10 * T3 - 2.14266410e-14 * T4 - 3.39133584e+04 * invT) * - 0.0076222417012843; + result += y[98] * + (+2.53777368e+01 + 3.40995934e-02 * T - 1.17718548e-05 * T2 + + 1.83881800e-09 * T3 - 1.07133205e-13 * T4) * + 0.0076222417012843; // species 110: CC8H17 - result += - y[110] * - (+2.51497158e+01 + 1.85548422e-02 * T - 4.22848277e-06 * T2 + - 4.92183572e-10 * T3 - 2.28387788e-14 * T4 - 1.82761790e+04 * invT) * - 0.0088320497421041; + result += y[110] * + (+2.41497158e+01 + 3.71096845e-02 * T - 1.26854483e-05 * T2 + + 1.96873429e-09 * T3 - 1.14193894e-13 * T4) * + 0.0088320497421041; // species 121: AC8H16OOH-B - result += - y[121] * - (+3.25510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + - 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - 2.95119890e+04 * invT) * - 0.0068860090068998; + result += y[121] * + (+3.15510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + + 1.83415878e-09 * T3 - 1.06263255e-13 * T4) * + 0.0068860090068998; // species 127: DC8H16OOH-B - result += - y[127] * - (+3.25510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + - 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - 2.91093720e+04 * invT) * - 0.0068860090068998; + result += y[127] * + (+3.15510943e+01 + 3.47986732e-02 * T - 1.18444590e-05 * T2 + + 1.83415878e-09 * T3 - 1.06263255e-13 * T4) * + 0.0068860090068998; // species 140: IC3H7COC3H6-T - result += - y[140] * - (+2.30231691e+01 + 1.48896768e-02 * T - 3.43122443e-06 * T2 + - 4.02355962e-10 * T3 - 1.87666116e-14 * T4 - 3.05668554e+04 * invT) * - 0.0088354833009366; + result += y[140] * + (+2.20231691e+01 + 2.97793536e-02 * T - 1.02936733e-05 * T2 + + 1.60942385e-09 * T3 - 9.38330580e-14 * T4) * + 0.0088354833009366; } // species with midpoint at T=1400 kelvin if (T < 1400) { // species 45: C3H4-P - result += - y[45] * - (+3.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - - 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + 2.14840800e+04 * invT) * - 0.0249594409085237; + result += y[45] * + (+2.02973000e+00 + 1.49896100e-02 * T - 1.39850000e-06 * T2 - + 3.96961900e-09 * T3 + 1.38821700e-12 * T4) * + 0.0249594409085237; // species 46: C3H4-A - result += - y[46] * - (+2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * - 0.0249594409085237; + result += y[46] * + (+1.53983100e+00 + 1.63343700e-02 * T - 1.76495000e-06 * T2 - + 4.64736500e-09 * T3 + 1.72913100e-12 * T4) * + 0.0249594409085237; // species 54: CH3CHCO - result += - y[54] * - (+1.48380119e+00 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + - 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - 1.15276540e+04 * invT) * - 0.0178367579908676; + result += y[54] * + (+4.83801190e-01 + 3.22203013e-02 * T - 2.70250033e-05 * T2 + + 1.20499164e-08 * T3 - 2.18365931e-12 * T4) * + 0.0178367579908676; } else { // species 45: C3H4-P - result += - y[45] * - (+9.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - - 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + 1.86027700e+04 * invT) * - 0.0249594409085237; + result += y[45] * + (+8.76810200e+00 + 5.21915100e-03 * T - 3.75314000e-07 * T2 - + 2.99219100e-10 * T3 + 5.10787800e-14 * T4) * + 0.0249594409085237; // species 46: C3H4-A - result += - y[46] * - (+9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * - 0.0249594409085237; + result += y[46] * + (+8.77625600e+00 + 5.30213800e-03 * T - 3.70111800e-07 * T2 - + 3.02638600e-10 * T3 + 5.08958100e-14 * T4) * + 0.0249594409085237; // species 54: CH3CHCO - result += - y[54] * - (+1.00219123e+01 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + - 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - 1.42482738e+04 * invT) * - 0.0178367579908676; + result += y[54] * + (+9.02191230e+00 + 9.56966300e-03 * T - 3.26221644e-06 * T2 + + 5.05231706e-10 * T3 - 2.92593257e-14 * T4) * + 0.0178367579908676; } // species with midpoint at T=1386 kelvin if (T < 1386) { // species 51: C3H6OOH2-1O2 - result += - y[51] * - (+2.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + - 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - 2.08829371e+04 * invT) * - 0.0093383760564038; + result += y[51] * + (+1.65196584e+00 + 5.74638149e-02 * T - 4.72190867e-05 * T2 + + 2.05591557e-08 * T3 - 3.68787387e-12 * T4) * + 0.0093383760564038; // species 56: IC4H9 - result += - y[56] * - (-2.21457835e-01 + 2.31878162e-02 * T - 9.60943067e-06 * T2 + - 2.40050161e-09 * T3 - 2.78042068e-13 * T4 + 6.76153637e+03 * invT) * - 0.0175082288675678; + result += y[56] * + (-1.22145784e+00 + 4.63756324e-02 * T - 2.88282920e-05 * T2 + + 9.60200646e-09 * T3 - 1.39021034e-12 * T4) * + 0.0175082288675678; // species 65: IC4H7O - result += - y[65] * - (+1.74700687e+00 + 2.03891718e-02 * T - 8.15834143e-06 * T2 + - 1.76625739e-09 * T3 - 1.50314118e-13 * T4 + 4.86979233e+03 * invT) * - 0.0140648954275025; + result += y[65] * + (+7.47006870e-01 + 4.07783436e-02 * T - 2.44750243e-05 * T2 + + 7.06502958e-09 * T3 - 7.51570589e-13 * T4) * + 0.0140648954275025; // species 77: TC3H6O2CHO - result += - y[77] * - (+2.17883383e+00 + 2.70797916e-02 * T - 1.27811962e-05 * T2 + - 3.45770260e-09 * T3 - 4.08380294e-13 * T4 - 2.27394154e+04 * invT) * - 0.0096996032862256; + result += y[77] * + (+1.17883383e+00 + 5.41595832e-02 * T - 3.83435886e-05 * T2 + + 1.38308104e-08 * T3 - 2.04190147e-12 * T4) * + 0.0096996032862256; } else { // species 51: C3H6OOH2-1O2 - result += - y[51] * - (+1.91759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + - 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - 2.64412115e+04 * invT) * - 0.0093383760564038; + result += y[51] * + (+1.81759159e+01 + 1.59857013e-02 * T - 5.61306378e-06 * T2 + + 8.86880495e-10 * T3 - 5.20877040e-14 * T4) * + 0.0093383760564038; // species 56: IC4H9 - result += - y[56] * - (+1.21276930e+01 + 9.93447470e-03 * T - 2.28645668e-06 * T2 + - 2.67853820e-10 * T3 - 1.24836922e-14 * T4 + 2.11952051e+03 * invT) * - 0.0175082288675678; + result += y[56] * + (+1.11276930e+01 + 1.98689494e-02 * T - 6.85937004e-06 * T2 + + 1.07141528e-09 * T3 - 6.24184609e-14 * T4) * + 0.0175082288675678; // species 65: IC4H7O - result += - y[65] * - (+1.33457615e+01 + 8.06092940e-03 * T - 1.81458801e-06 * T2 + - 2.09549844e-10 * T3 - 9.67216560e-15 * T4 + 6.11443644e+02 * invT) * - 0.0140648954275025; + result += y[65] * + (+1.23457615e+01 + 1.61218588e-02 * T - 5.44376403e-06 * T2 + + 8.38199374e-10 * T3 - 4.83608280e-14 * T4) * + 0.0140648954275025; // species 77: TC3H6O2CHO - result += - y[77] * - (+1.85534443e+01 + 8.43871945e-03 * T - 1.96917655e-06 * T2 + - 2.32879521e-10 * T3 - 1.09269037e-14 * T4 - 2.85447191e+04 * invT) * - 0.0096996032862256; + result += y[77] * + (+1.75534443e+01 + 1.68774389e-02 * T - 5.90752965e-06 * T2 + + 9.31518085e-10 * T3 - 5.46345187e-14 * T4) * + 0.0096996032862256; } // species with midpoint at T=1381 kelvin if (T < 1381) { // species 55: SC4H9 - result += - y[55] * - (+8.49159986e-01 + 1.91042660e-02 * T - 4.98755990e-06 * T2 + - 5.11248028e-11 * T3 + 1.64850887e-13 * T4 + 6.38832956e+03 * invT) * - 0.0175082288675678; + result += y[55] * + (-1.50840014e-01 + 3.82085320e-02 * T - 1.49626797e-05 * T2 + + 2.04499211e-10 * T3 + 8.24254437e-13 * T4) * + 0.0175082288675678; } else { // species 55: SC4H9 - result += - y[55] * - (+1.16934304e+01 + 9.82011435e-03 * T - 2.21768839e-06 * T2 + - 2.56579737e-10 * T3 - 1.18565259e-14 * T4 + 1.96382429e+03 * invT) * - 0.0175082288675678; + result += y[55] * + (+1.06934304e+01 + 1.96402287e-02 * T - 6.65306517e-06 * T2 + + 1.02631895e-09 * T3 - 5.92826294e-14 * T4) * + 0.0175082288675678; } // species with midpoint at T=1372 kelvin if (T < 1372) { // species 57: TC4H9 - result += - y[57] * - (+3.04300181e+00 + 1.45638129e-02 * T - 1.33795595e-06 * T2 - - 1.22568494e-09 * T3 + 3.28029782e-13 * T4 + 4.04780980e+03 * invT) * - 0.0175082288675678; + result += y[57] * + (+2.04300181e+00 + 2.91276259e-02 * T - 4.01386786e-06 * T2 - + 4.90273974e-09 * T3 + 1.64014891e-12 * T4) * + 0.0175082288675678; // species 78: CH2CCH2OH - result += - y[78] * - (+2.88422544e+00 + 1.21214035e-02 * T - 3.80507560e-06 * T2 + - 4.29438335e-10 * T3 + 2.84354908e-14 * T4 + 1.17935615e+04 * invT) * - 0.0175217269414073; + result += y[78] * + (+1.88422544e+00 + 2.42428071e-02 * T - 1.14152268e-05 * T2 + + 1.71775334e-09 * T3 + 1.42177454e-13 * T4) * + 0.0175217269414073; } else { // species 57: TC4H9 - result += - y[57] * - (+1.05855083e+01 + 1.05946027e-02 * T - 2.43889453e-06 * T2 + - 2.85740433e-10 * T3 - 1.33179767e-14 * T4 + 3.18311189e+02 * invT) * - 0.0175082288675678; + result += y[57] * + (+9.58550830e+00 + 2.11892055e-02 * T - 7.31668360e-06 * T2 + + 1.14296173e-09 * T3 - 6.65898835e-14 * T4) * + 0.0175082288675678; // species 78: CH2CCH2OH - result += - y[78] * - (+9.70702027e+00 + 5.69863300e-03 * T - 1.25997987e-06 * T2 + - 1.43802319e-10 * T3 - 6.58458250e-15 * T4 + 9.13212884e+03 * invT) * - 0.0175217269414073; + result += y[78] * + (+8.70702027e+00 + 1.13972660e-02 * T - 3.77993962e-06 * T2 + + 5.75209277e-10 * T3 - 3.29229125e-14 * T4) * + 0.0175217269414073; } // species with midpoint at T=1391 kelvin if (T < 1391) { // species 66: IC3H7CHO - result += - y[66] * - (-2.73021382e-01 + 2.44848154e-02 * T - 1.04256683e-05 * T2 + - 2.50132363e-09 * T3 - 2.55024148e-13 * T4 - 2.76054737e+04 * invT) * - 0.0138682790852483; + result += y[66] * + (-1.27302138e+00 + 4.89696307e-02 * T - 3.12770049e-05 * T2 + + 1.00052945e-08 * T3 - 1.27512074e-12 * T4) * + 0.0138682790852483; // species 80: AC5H10 - result += - y[80] * - (-2.76630603e-01 + 2.76769640e-02 * T - 1.18166540e-05 * T2 + - 2.99067135e-09 * T3 - 3.39756484e-13 * T4 - 6.39547297e+03 * invT) * - 0.0142582162971412; + result += y[80] * + (-1.27663060e+00 + 5.53539280e-02 * T - 3.54499620e-05 * T2 + + 1.19626854e-08 * T3 - 1.69878242e-12 * T4) * + 0.0142582162971412; // species 83: AC5H9-C - result += - y[83] * - (-5.80051463e-01 + 2.68157419e-02 * T - 1.16431847e-05 * T2 + - 2.96621397e-09 * T3 - 3.35555052e-13 * T4 + 1.06267222e+04 * invT) * - 0.0144661275623128; + result += y[83] * + (-1.58005146e+00 + 5.36314838e-02 * T - 3.49295541e-05 * T2 + + 1.18648559e-08 * T3 - 1.67777526e-12 * T4) * + 0.0144661275623128; // species 97: YC7H13O-Y2 - result += - y[97] * - (-7.27101657e-01 + 4.43568192e-02 * T - 2.22161274e-05 * T2 + - 6.50365315e-09 * T3 - 8.25882514e-13 * T4 - 1.03333355e+04 * invT) * - 0.0088354833009366; + result += y[97] * + (-1.72710166e+00 + 8.87136384e-02 * T - 6.66483821e-05 * T2 + + 2.60146126e-08 * T3 - 4.12941257e-12 * T4) * + 0.0088354833009366; } else { // species 66: IC3H7CHO - result += - y[66] * - (+1.37501656e+01 + 9.15633610e-03 * T - 2.09524210e-06 * T2 + - 2.44562689e-10 * T3 - 1.13707731e-14 * T4 - 3.26936771e+04 * invT) * - 0.0138682790852483; + result += y[66] * + (+1.27501656e+01 + 1.83126722e-02 * T - 6.28572629e-06 * T2 + + 9.78250756e-10 * T3 - 5.68538653e-14 * T4) * + 0.0138682790852483; // species 80: AC5H10 - result += - y[80] * - (+1.45614087e+01 + 1.12685269e-02 * T - 2.56700020e-06 * T2 + - 2.98669675e-10 * T3 - 1.38540962e-14 * T4 - 1.18004520e+04 * invT) * - 0.0142582162971412; + result += y[80] * + (+1.35614087e+01 + 2.25370538e-02 * T - 7.70100060e-06 * T2 + + 1.19467870e-09 * T3 - 6.92704808e-14 * T4) * + 0.0142582162971412; // species 83: AC5H9-C - result += - y[83] * - (+1.41589519e+01 + 1.04238078e-02 * T - 2.37974312e-06 * T2 + - 2.77306708e-10 * T3 - 1.28773894e-14 * T4 + 5.29567020e+03 * invT) * - 0.0144661275623128; + result += y[83] * + (+1.31589519e+01 + 2.08476156e-02 * T - 7.13922935e-06 * T2 + + 1.10922683e-09 * T3 - 6.43869471e-14 * T4) * + 0.0144661275623128; // species 97: YC7H13O-Y2 - result += - y[97] * - (+2.44895570e+01 + 1.36249639e-02 * T - 3.02293336e-06 * T2 + - 3.45869692e-10 * T3 - 1.58659827e-14 * T4 - 1.87690928e+04 * invT) * - 0.0088354833009366; + result += y[97] * + (+2.34895570e+01 + 2.72499278e-02 * T - 9.06880008e-06 * T2 + + 1.38347877e-09 * T3 - 7.93299137e-14 * T4) * + 0.0088354833009366; } // species with midpoint at T=1385 kelvin if (T < 1385) { // species 68: IC4H8OOH-IO2 - result += - y[68] * - (+2.39424426e+00 + 3.38286275e-02 * T - 1.72361227e-05 * T2 + - 5.26990102e-09 * T3 - 7.19920746e-13 * T4 - 2.24787495e+04 * invT) * - 0.0082568201334302; + result += y[68] * + (+1.39424426e+00 + 6.76572549e-02 * T - 5.17083682e-05 * T2 + + 2.10796041e-08 * T3 - 3.59960373e-12 * T4) * + 0.0082568201334302; // species 81: BC5H10 - result += - y[81] * - (+1.20274147e+00 + 2.39436054e-02 * T - 8.27149220e-06 * T2 + - 1.43378589e-09 * T3 - 7.82533370e-14 * T4 - 8.15212335e+03 * invT) * - 0.0142582162971412; + result += y[81] * + (+2.02741470e-01 + 4.78872107e-02 * T - 2.48144766e-05 * T2 + + 5.73514355e-09 * T3 - 3.91266685e-13 * T4) * + 0.0142582162971412; } else { // species 68: IC4H8OOH-IO2 - result += - y[68] * - (+2.18969581e+01 + 1.04818937e-02 * T - 2.44888300e-06 * T2 + - 2.89816485e-10 * T3 - 1.36045083e-14 * T4 - 2.92664889e+04 * invT) * - 0.0082568201334302; + result += y[68] * + (+2.08969581e+01 + 2.09637874e-02 * T - 7.34664900e-06 * T2 + + 1.15926594e-09 * T3 - 6.80225413e-14 * T4) * + 0.0082568201334302; // species 81: BC5H10 - result += - y[81] * - (+1.39945443e+01 + 1.14723291e-02 * T - 2.60864718e-06 * T2 + - 3.03150575e-10 * T3 - 1.40503691e-14 * T4 - 1.31576943e+04 * invT) * - 0.0142582162971412; + result += y[81] * + (+1.29945443e+01 + 2.29446582e-02 * T - 7.82594153e-06 * T2 + + 1.21260230e-09 * T3 - 7.02518457e-14 * T4) * + 0.0142582162971412; } // species with midpoint at T=1384 kelvin if (T < 1384) { // species 70: IC4H7OH - result += - y[70] * - (+1.69099899e+00 + 2.13584446e-02 * T - 8.30938983e-06 * T2 + - 1.75240380e-09 * T3 - 1.44652566e-13 * T4 - 2.14512334e+04 * invT) * - 0.0138682790852483; + result += y[70] * + (+6.90998990e-01 + 4.27168891e-02 * T - 2.49281695e-05 * T2 + + 7.00961522e-09 * T3 - 7.23262828e-13 * T4) * + 0.0138682790852483; // species 92: YC7H15 - result += - y[92] * - (+1.30897106e+00 + 3.48068221e-02 * T - 1.10383352e-05 * T2 + - 1.45722064e-09 * T3 + 7.08854628e-15 * T4 - 5.78512513e+03 * invT) * - 0.0100809500287307; + result += y[92] * + (+3.08971060e-01 + 6.96136442e-02 * T - 3.31150057e-05 * T2 + + 5.82888256e-09 * T3 + 3.54427314e-14 * T4) * + 0.0100809500287307; } else { // species 70: IC4H7OH - result += - y[70] * - (+1.35043419e+01 + 8.93234840e-03 * T - 1.99768124e-06 * T2 + - 2.29679410e-10 * T3 - 1.05687060e-14 * T4 - 2.58255688e+04 * invT) * - 0.0138682790852483; + result += y[70] * + (+1.25043419e+01 + 1.78646968e-02 * T - 5.99304371e-06 * T2 + + 9.18717641e-10 * T3 - 5.28435302e-14 * T4) * + 0.0138682790852483; // species 92: YC7H15 - result += - y[92] * - (+2.04581471e+01 + 1.71538180e-02 * T - 3.93675450e-06 * T2 + - 4.60324028e-10 * T3 - 2.14267612e-14 * T4 - 1.34978774e+04 * invT) * - 0.0100809500287307; + result += y[92] * + (+1.94581471e+01 + 3.43076361e-02 * T - 1.18102635e-05 * T2 + + 1.84129611e-09 * T3 - 1.07133806e-13 * T4) * + 0.0100809500287307; } // species with midpoint at T=1396 kelvin if (T < 1396) { // species 72: IC3H5CHO - result += - y[72] * - (+6.27183793e-01 + 2.33390127e-02 * T - 1.24810210e-05 * T2 + - 3.95826355e-09 * T3 - 5.47904310e-13 * T4 - 1.57203117e+04 * invT) * - 0.0142671669686550; + result += y[72] * + (-3.72816207e-01 + 4.66780254e-02 * T - 3.74430631e-05 * T2 + + 1.58330542e-08 * T3 - 2.73952155e-12 * T4) * + 0.0142671669686550; // species 105: TC4H9CHO - result += - y[105] * - (-1.75588233e+00 + 3.44370608e-02 * T - 1.65720357e-05 * T2 + - 4.57304125e-09 * T3 - 5.44113868e-13 * T4 - 3.14740629e+04 * invT) * - 0.0116098172614763; + result += y[105] * + (-2.75588233e+00 + 6.88741216e-02 * T - 4.97161071e-05 * T2 + + 1.82921650e-08 * T3 - 2.72056934e-12 * T4) * + 0.0116098172614763; // species 107: IC8H18 - result += - y[107] * - (-4.20868893e+00 + 5.57202905e-02 * T - 2.63782194e-05 * T2 + - 7.31015605e-09 * T3 - 8.87486382e-13 * T4 - 2.99446875e+04 * invT) * - 0.0087541144337839; + result += y[107] * + (-5.20868893e+00 + 1.11440581e-01 * T - 7.91346582e-05 * T2 + + 2.92406242e-08 * T3 - 4.43743191e-12 * T4) * + 0.0087541144337839; // species 108: AC8H17 - result += - y[108] * - (-3.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + - 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - 5.33514196e+03 * invT) * - 0.0088320497421041; + result += y[108] * + (-4.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + + 2.85341682e-08 * T3 - 4.36478649e-12 * T4) * + 0.0088320497421041; // species 111: DC8H17 - result += - y[111] * - (-3.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + - 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - 5.73775897e+03 * invT) * - 0.0088320497421041; + result += y[111] * + (-4.41944741e+00 + 1.06803189e-01 * T - 7.65411563e-05 * T2 + + 2.85341682e-08 * T3 - 4.36478649e-12 * T4) * + 0.0088320497421041; } else { // species 72: IC3H5CHO - result += - y[72] * - (+1.36203958e+01 + 6.89585960e-03 * T - 1.57790039e-06 * T2 + - 1.84163806e-10 * T3 - 8.40195948e-15 * T4 - 2.00025274e+04 * invT) * - 0.0142671669686550; + result += y[72] * + (+1.26203958e+01 + 1.37917192e-02 * T - 4.73370118e-06 * T2 + + 7.36655226e-10 * T3 - 4.20097974e-14 * T4) * + 0.0142671669686550; // species 105: TC4H9CHO - result += - y[105] * - (+1.84056359e+01 + 1.07641212e-02 * T - 2.46218510e-06 * T2 + - 2.87354997e-10 * T3 - 1.33600749e-14 * T4 - 3.84092887e+04 * invT) * - 0.0116098172614763; + result += y[105] * + (+1.74056359e+01 + 2.15282423e-02 * T - 7.38655530e-06 * T2 + + 1.14941999e-09 * T3 - 6.68003745e-14 * T4) * + 0.0116098172614763; // species 107: IC8H18 - result += - y[107] * - (+2.71373590e+01 + 1.89502445e-02 * T - 4.31457860e-06 * T2 + - 5.01900930e-10 * T3 - 2.32801160e-14 * T4 - 4.07958177e+04 * invT) * - 0.0087541144337839; + result += y[107] * + (+2.61373590e+01 + 3.79004890e-02 * T - 1.29437358e-05 * T2 + + 2.00760372e-09 * T3 - 1.16400580e-13 * T4) * + 0.0087541144337839; // species 108: AC8H17 - result += - y[108] * - (+2.67069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + - 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - 1.57229692e+04 * invT) * - 0.0088320497421041; + result += y[108] * + (+2.57069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + + 1.89536630e-09 * T3 - 1.09907843e-13 * T4) * + 0.0088320497421041; // species 111: DC8H17 - result += - y[111] * - (+2.67069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + - 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - 1.61255862e+04 * invT) * - 0.0088320497421041; + result += y[111] * + (+2.57069782e+01 + 3.57660601e-02 * T - 1.22178704e-05 * T2 + + 1.89536630e-09 * T3 - 1.09907843e-13 * T4) * + 0.0088320497421041; } // species with midpoint at T=1394 kelvin if (T < 1394) { // species 74: TC3H6OCHO - result += - y[74] * - (+3.70830259e-01 + 2.69237831e-02 * T - 1.27492522e-05 * T2 + - 3.32205592e-09 * T3 - 3.58457460e-13 * T4 - 2.18391262e+04 * invT) * - 0.0114813198925348; + result += y[74] * + (-6.29169741e-01 + 5.38475661e-02 * T - 3.82477565e-05 * T2 + + 1.32882237e-08 * T3 - 1.79228730e-12 * T4) * + 0.0114813198925348; // species 112: IC8H16 - result += - y[112] * - (-2.79610447e+00 + 5.04180860e-02 * T - 2.37416884e-05 * T2 + - 6.51649560e-09 * T3 - 7.80063628e-13 * T4 - 1.64002496e+04 * invT) * - 0.0089113851857133; + result += y[112] * + (-3.79610447e+00 + 1.00836172e-01 * T - 7.12250651e-05 * T2 + + 2.60659824e-08 * T3 - 3.90031814e-12 * T4) * + 0.0089113851857133; // species 115: BC8H17O2 - result += - y[115] * - (-3.07002356e+00 + 6.13202190e-02 * T - 3.24067588e-05 * T2 + - 1.02281906e-08 * T3 - 1.41820509e-12 * T4 - 2.64014308e+04 * invT) * - 0.0068860090068998; + result += y[115] * + (-4.07002356e+00 + 1.22640438e-01 * T - 9.72202764e-05 * T2 + + 4.09127625e-08 * T3 - 7.09102547e-12 * T4) * + 0.0068860090068998; // species 116: CC8H17O2 - result += - y[116] * - (-1.80143766e+00 + 5.90152555e-02 * T - 3.03543655e-05 * T2 + - 9.33700902e-09 * T3 - 1.26799861e-12 * T4 - 2.68892049e+04 * invT) * - 0.0068860090068998; + result += y[116] * + (-2.80143766e+00 + 1.18030511e-01 * T - 9.10630966e-05 * T2 + + 3.73480361e-08 * T3 - 6.33999307e-12 * T4) * + 0.0068860090068998; // species 118: CC8H17O2H - result += - y[118] * - (-2.84505394e+00 + 6.36000140e-02 * T - 3.32341614e-05 * T2 + - 1.02278518e-08 * T3 - 1.37629970e-12 * T4 - 4.37253252e+04 * invT) * - 0.0068385420228407; + result += y[118] * + (-3.84505394e+00 + 1.27200028e-01 * T - 9.97024841e-05 * T2 + + 4.09114072e-08 * T3 - 6.88149851e-12 * T4) * + 0.0068385420228407; // species 120: AC8H16OOH-A - result += - y[120] * - (-1.84900727e+00 + 5.92351880e-02 * T - 2.99869709e-05 * T2 + - 8.90709185e-09 * T3 - 1.15948630e-12 * T4 - 1.64331259e+04 * invT) * - 0.0068860090068998; + result += y[120] * + (-2.84900727e+00 + 1.18470376e-01 * T - 8.99609127e-05 * T2 + + 3.56283674e-08 * T3 - 5.79743151e-12 * T4) * + 0.0068860090068998; // species 125: CC8H16OOH-A - result += - y[125] * - (-2.05751270e+00 + 6.12829010e-02 * T - 3.23681308e-05 * T2 + - 1.00511553e-08 * T3 - 1.36200590e-12 * T4 - 1.91154529e+04 * invT) * - 0.0068860090068998; + result += y[125] * + (-3.05751270e+00 + 1.22565802e-01 * T - 9.71043924e-05 * T2 + + 4.02046214e-08 * T3 - 6.81002951e-12 * T4) * + 0.0068860090068998; // species 136: IC8KETAB - result += - y[136] * - (-2.37786754e+00 + 6.24996370e-02 * T - 3.27016113e-05 * T2 + - 9.88933207e-09 * T3 - 1.29619491e-12 * T4 - 5.33254847e+04 * invT) * - 0.0062416907491901; + result += y[136] * + (-3.37786754e+00 + 1.24999274e-01 * T - 9.81048338e-05 * T2 + + 3.95573283e-08 * T3 - 6.48097453e-12 * T4) * + 0.0062416907491901; // species 141: TC4H9COC2H4S - result += - y[141] * - (-2.86500441e+00 + 4.72793701e-02 * T - 2.39460838e-05 * T2 + - 7.10239773e-09 * T3 - 9.21767976e-13 * T4 - 2.09863386e+04 * invT) * - 0.0088354833009366; + result += y[141] * + (-3.86500441e+00 + 9.45587402e-02 * T - 7.18382514e-05 * T2 + + 2.84095909e-08 * T3 - 4.60883988e-12 * T4) * + 0.0088354833009366; } else { // species 74: TC3H6OCHO - result += - y[74] * - (+1.70371287e+01 + 7.72003225e-03 * T - 1.76110962e-06 * T2 + - 2.05271337e-10 * T3 - 9.53796858e-15 * T4 - 2.75871941e+04 * invT) * - 0.0114813198925348; + result += y[74] * + (+1.60371287e+01 + 1.54400645e-02 * T - 5.28332886e-06 * T2 + + 8.21085347e-10 * T3 - 4.76898429e-14 * T4) * + 0.0114813198925348; // species 112: IC8H16 - result += - y[112] * - (+2.56756746e+01 + 1.70900999e-02 * T - 3.86676507e-06 * T2 + - 4.47988695e-10 * T3 - 2.07226004e-14 * T4 - 2.62458324e+04 * invT) * - 0.0089113851857133; + result += y[112] * + (+2.46756746e+01 + 3.41801998e-02 * T - 1.16002952e-05 * T2 + + 1.79195478e-09 * T3 - 1.03613002e-13 * T4) * + 0.0089113851857133; // species 115: BC8H17O2 - result += - y[115] * - (+3.09351615e+01 + 1.87051282e-02 * T - 4.30236567e-06 * T2 + - 5.03862125e-10 * T3 - 2.34797822e-14 * T4 - 3.77457753e+04 * invT) * - 0.0068860090068998; + result += y[115] * + (+2.99351615e+01 + 3.74102564e-02 * T - 1.29070970e-05 * T2 + + 2.01544850e-09 * T3 - 1.17398911e-13 * T4) * + 0.0068860090068998; // species 116: CC8H17O2 - result += - y[116] * - (+3.09721695e+01 + 1.86683041e-02 * T - 4.29080597e-06 * T2 + - 5.02268660e-10 * T3 - 2.33978144e-14 * T4 - 3.79648855e+04 * invT) * - 0.0068860090068998; + result += y[116] * + (+2.99721695e+01 + 3.73366082e-02 * T - 1.28724179e-05 * T2 + + 2.00907464e-09 * T3 - 1.16989072e-13 * T4) * + 0.0068860090068998; // species 118: CC8H17O2H - result += - y[118] * - (+3.34492663e+01 + 1.87380429e-02 * T - 4.31650963e-06 * T2 + - 5.06081795e-10 * T3 - 2.36027040e-14 * T4 - 5.58859437e+04 * invT) * - 0.0068385420228407; + result += y[118] * + (+3.24492663e+01 + 3.74760859e-02 * T - 1.29495289e-05 * T2 + + 2.02432718e-09 * T3 - 1.18013520e-13 * T4) * + 0.0068385420228407; // species 120: AC8H16OOH-A - result += - y[120] * - (+3.22733666e+01 + 1.80017957e-02 * T - 4.15282143e-06 * T2 + - 4.87355640e-10 * T3 - 2.27444838e-14 * T4 - 2.80443391e+04 * invT) * - 0.0068860090068998; + result += y[120] * + (+3.12733666e+01 + 3.60035914e-02 * T - 1.24584643e-05 * T2 + + 1.94942256e-09 * T3 - 1.13722419e-13 * T4) * + 0.0068860090068998; // species 125: CC8H16OOH-A - result += - y[125] * - (+3.30252762e+01 + 1.76720926e-02 * T - 4.07545717e-06 * T2 + - 4.78177368e-10 * T3 - 2.23130034e-14 * T4 - 3.08189254e+04 * invT) * - 0.0068860090068998; + result += y[125] * + (+3.20252762e+01 + 3.53441853e-02 * T - 1.22263715e-05 * T2 + + 1.91270947e-09 * T3 - 1.11565017e-13 * T4) * + 0.0068860090068998; // species 136: IC8KETAB - result += - y[136] * - (+3.47134000e+01 + 1.70972612e-02 * T - 3.96509063e-06 * T2 + - 4.67013740e-10 * T3 - 2.18511756e-14 * T4 - 6.57745821e+04 * invT) * - 0.0062416907491901; + result += y[136] * + (+3.37134000e+01 + 3.41945225e-02 * T - 1.18952719e-05 * T2 + + 1.86805496e-09 * T3 - 1.09255878e-13 * T4) * + 0.0062416907491901; // species 141: TC4H9COC2H4S - result += - y[141] * - (+2.44311775e+01 + 1.42802379e-02 * T - 3.28997022e-06 * T2 + - 3.85768892e-10 * T3 - 1.79932354e-14 * T4 - 3.02612030e+04 * invT) * - 0.0088354833009366; + result += y[141] * + (+2.34311775e+01 + 2.85604759e-02 * T - 9.86991067e-06 * T2 + + 1.54307557e-09 * T3 - 8.99661771e-14 * T4) * + 0.0088354833009366; } // species with midpoint at T=1392 kelvin if (T < 1392) { // species 76: IC4H7OOH - result += - y[76] * - (+2.99117402e+00 + 2.51674639e-02 * T - 1.18760020e-05 * T2 + - 3.34880385e-09 * T3 - 4.22106818e-13 * T4 - 1.51095046e+04 * invT) * - 0.0113499648151091; + result += y[76] * + (+1.99117402e+00 + 5.03349278e-02 * T - 3.56280061e-05 * T2 + + 1.33952154e-08 * T3 - 2.11053409e-12 * T4) * + 0.0113499648151091; // species 93: XC7H14 - result += - y[93] * - (-1.33081497e+00 + 4.10541176e-02 * T - 1.83041101e-05 * T2 + - 4.85712370e-09 * T3 - 5.77773084e-13 * T4 - 1.32021384e+04 * invT) * - 0.0101844402122437; + result += y[93] * + (-2.33081497e+00 + 8.21082352e-02 * T - 5.49123303e-05 * T2 + + 1.94284948e-08 * T3 - 2.88886542e-12 * T4) * + 0.0101844402122437; // species 94: YC7H14 - result += - y[94] * - (-8.42232649e-01 + 3.94899149e-02 * T - 1.68191492e-05 * T2 + - 4.22335120e-09 * T3 - 4.74403974e-13 * T4 - 1.45971538e+04 * invT) * - 0.0101844402122437; + result += y[94] * + (-1.84223265e+00 + 7.89798297e-02 * T - 5.04574475e-05 * T2 + + 1.68934048e-08 * T3 - 2.37201987e-12 * T4) * + 0.0101844402122437; // species 95: XC7H13-Z - result += - y[95] * - (-1.64635315e+00 + 4.02254975e-02 * T - 1.81630484e-05 * T2 + - 4.84751925e-09 * T3 - 5.76164764e-13 * T4 + 3.80138821e+03 * invT) * - 0.0102900772784804; + result += y[95] * + (-2.64635315e+00 + 8.04509949e-02 * T - 5.44891453e-05 * T2 + + 1.93900770e-08 * T3 - 2.88082382e-12 * T4) * + 0.0102900772784804; // species 103: NEOC5H11O2 - result += - y[103] * - (-3.91775516e-01 + 3.76150014e-02 * T - 1.88595848e-05 * T2 + - 5.66812140e-09 * T3 - 7.56890740e-13 * T4 - 1.60564398e+04 * invT) * - 0.0096954654308180; + result += y[103] * + (-1.39177552e+00 + 7.52300028e-02 * T - 5.65787545e-05 * T2 + + 2.26724856e-08 * T3 - 3.78445370e-12 * T4) * + 0.0096954654308180; // species 134: CC8H16OOH-AO2 - result += - y[134] * - (-6.84583036e-01 + 6.57139565e-02 * T - 3.55294623e-05 * T2 + - 1.13617970e-08 * T3 - 1.58826158e-12 * T4 - 3.75095420e+04 * invT) * - 0.0056427039837490; + result += y[134] * + (-1.68458304e+00 + 1.31427913e-01 * T - 1.06588387e-04 * T2 + + 4.54471879e-08 * T3 - 7.94130791e-12 * T4) * + 0.0056427039837490; } else { // species 76: IC4H7OOH - result += - y[76] * - (+1.69234564e+01 + 8.91983845e-03 * T - 2.04757760e-06 * T2 + - 2.39473757e-10 * T3 - 1.11487661e-14 * T4 - 2.00040686e+04 * invT) * - 0.0113499648151091; + result += y[76] * + (+1.59234564e+01 + 1.78396769e-02 * T - 6.14273279e-06 * T2 + + 9.57895028e-10 * T3 - 5.57438304e-14 * T4) * + 0.0113499648151091; // species 93: XC7H14 - result += - y[93] * - (+2.10164030e+01 + 1.57607298e-02 * T - 3.60246490e-06 * T2 + - 4.20100477e-10 * T3 - 1.95178463e-14 * T4 - 2.12117050e+04 * invT) * - 0.0101844402122437; + result += y[93] * + (+2.00164030e+01 + 3.15214597e-02 * T - 1.08073947e-05 * T2 + + 1.68040191e-09 * T3 - 9.75892313e-14 * T4) * + 0.0101844402122437; // species 94: YC7H14 - result += - y[94] * - (+2.05074323e+01 + 1.59822083e-02 * T - 3.65395927e-06 * T2 + - 4.26159340e-10 * T3 - 1.98007224e-14 * T4 - 2.23945609e+04 * invT) * - 0.0101844402122437; + result += y[94] * + (+1.95074323e+01 + 3.19644167e-02 * T - 1.09618778e-05 * T2 + + 1.70463736e-09 * T3 - 9.90036120e-14 * T4) * + 0.0101844402122437; // species 95: XC7H13-Z - result += - y[95] * - (+2.06194069e+01 + 1.49139895e-02 * T - 3.41478947e-06 * T2 + - 3.98692317e-10 * T3 - 1.85391608e-14 * T4 - 4.13779765e+03 * invT) * - 0.0102900772784804; + result += y[95] * + (+1.96194069e+01 + 2.98279790e-02 * T - 1.02443684e-05 * T2 + + 1.59476927e-09 * T3 - 9.26958038e-14 * T4) * + 0.0102900772784804; // species 103: NEOC5H11O2 - result += - y[103] * - (+2.05483317e+01 + 1.23152325e-02 * T - 2.83639596e-06 * T2 + - 3.32472810e-10 * T3 - 1.55026336e-14 * T4 - 2.32426335e+04 * invT) * - 0.0096954654308180; + result += y[103] * + (+1.95483317e+01 + 2.46304650e-02 * T - 8.50918788e-06 * T2 + + 1.32989124e-09 * T3 - 7.75131681e-14 * T4) * + 0.0096954654308180; // species 134: CC8H16OOH-AO2 - result += - y[134] * - (+3.68128611e+01 + 1.85651416e-02 * T - 4.30554307e-06 * T2 + - 5.07058687e-10 * T3 - 2.37216690e-14 * T4 - 4.99876829e+04 * invT) * - 0.0056427039837490; + result += y[134] * + (+3.58128611e+01 + 3.71302833e-02 * T - 1.29166292e-05 * T2 + + 2.02823475e-09 * T3 - 1.18608345e-13 * T4) * + 0.0056427039837490; } // species with midpoint at T=1253 kelvin if (T < 1253) { // species 87: CH3CHCHO - result += - y[87] * - (-2.72811212e+00 + 1.90177241e-02 * T - 6.55940440e-06 * T2 + - 1.27388642e-09 * T3 - 1.45757818e-13 * T4 - 3.51122739e+03 * invT) * - 0.0175217269414073; + result += y[87] * + (-3.72811212e+00 + 3.80354483e-02 * T - 1.96782132e-05 * T2 + + 5.09554570e-09 * T3 - 7.28789092e-13 * T4) * + 0.0175217269414073; } else { // species 87: CH3CHCHO - result += - y[87] * - (+8.27772090e+00 + 9.78435940e-03 * T - 2.82525030e-06 * T2 + - 3.83124320e-10 * T3 - 1.97288308e-14 * T4 - 8.34456062e+03 * invT) * - 0.0175217269414073; + result += y[87] * + (+7.27772090e+00 + 1.95687188e-02 * T - 8.47575089e-06 * T2 + + 1.53249728e-09 * T3 - 9.86441542e-14 * T4) * + 0.0175217269414073; } // species with midpoint at T=1398 kelvin if (T < 1398) { // species 100: ACC6H9-A - result += - y[100] * - (-1.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + - 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + 2.10506573e+04 * invT) * - 0.0123246814069856; + result += y[100] * + (-2.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + + 2.83599259e-08 * T3 - 5.22870348e-12 * T4) * + 0.0123246814069856; // species 101: ACC6H9-D - result += - y[101] * - (-1.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + - 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + 2.10506573e+04 * invT) * - 0.0123246814069856; + result += y[101] * + (-2.70849840e+00 + 7.22432674e-02 * T - 6.22150506e-05 * T2 + + 2.83599259e-08 * T3 - 5.22870348e-12 * T4) * + 0.0123246814069856; // species 119: CC8H17O - result += - y[119] * - (-3.83187637e+00 + 5.92907770e-02 * T - 3.06963249e-05 * T2 + - 9.35788083e-09 * T3 - 1.24344684e-12 * T4 - 2.54590182e+04 * invT) * - 0.0077385604729808; + result += y[119] * + (-4.83187637e+00 + 1.18581554e-01 * T - 9.20889748e-05 * T2 + + 3.74315233e-08 * T3 - 6.21723419e-12 * T4) * + 0.0077385604729808; } else { // species 100: ACC6H9-A - result += - y[100] * - (+1.75340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + - 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + 1.49755134e+04 * invT) * - 0.0123246814069856; + result += y[100] * + (+1.65340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + + 1.08582750e-09 * T3 - 6.29648075e-14 * T4) * + 0.0123246814069856; // species 101: ACC6H9-D - result += - y[101] * - (+1.75340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + - 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + 1.49755134e+04 * invT) * - 0.0123246814069856; + result += y[101] * + (+1.65340261e+01 + 2.04761944e-02 * T - 6.99836000e-06 * T2 + + 1.08582750e-09 * T3 - 6.29648075e-14 * T4) * + 0.0123246814069856; // species 119: CC8H17O - result += - y[119] * - (+2.94459429e+01 + 1.79708215e-02 * T - 4.08957880e-06 * T2 + - 4.75583983e-10 * T3 - 2.20551350e-14 * T4 - 3.65164717e+04 * invT) * - 0.0077385604729808; + result += y[119] * + (+2.84459429e+01 + 3.59416431e-02 * T - 1.22687364e-05 * T2 + + 1.90233593e-09 * T3 - 1.10275675e-13 * T4) * + 0.0077385604729808; } // species with midpoint at T=1449 kelvin if (T < 1449) { // species 102: NEOC5H11 - result += - y[102] * - (+3.39222761e+00 + 1.77034544e-02 * T + 4.00066933e-06 * T2 - - 5.85281587e-09 * T3 + 1.35999187e-12 * T4 + 1.81088321e+03 * invT) * - 0.0140561966743039; + result += y[102] * + (+2.39222761e+00 + 3.54069089e-02 * T + 1.20020080e-05 * T2 - + 2.34112635e-08 * T3 + 6.79995937e-12 * T4) * + 0.0140561966743039; } else { // species 102: NEOC5H11 - result += - y[102] * - (+2.03101659e+01 + 1.07323349e-02 * T - 2.57375254e-06 * T2 + - 3.09956705e-10 * T3 - 1.47281513e-14 * T4 - 6.45138607e+03 * invT) * - 0.0140561966743039; + result += y[102] * + (+1.93101659e+01 + 2.14646697e-02 * T - 7.72125763e-06 * T2 + + 1.23982682e-09 * T3 - 7.36407564e-14 * T4) * + 0.0140561966743039; } // species with midpoint at T=1403 kelvin if (T < 1403) { // species 128: IC8ETERAB - result += - y[128] * - (-7.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + - 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - 2.88197649e+04 * invT) * - 0.0077993994462426; + result += y[128] * + (-8.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + + 3.83545262e-08 * T3 - 6.21761428e-12 * T4) * + 0.0077993994462426; // species 130: IC8ETERBD - result += - y[130] * - (-7.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + - 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - 2.88197649e+04 * invT) * - 0.0077993994462426; + result += y[130] * + (-8.80049041e+00 + 1.23580877e-01 * T - 9.58621529e-05 * T2 + + 3.83545262e-08 * T3 - 6.21761428e-12 * T4) * + 0.0077993994462426; } else { // species 128: IC8ETERAB - result += - y[128] * - (+2.76798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + - 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - 4.05912134e+04 * invT) * - 0.0077993994462426; + result += y[128] * + (+2.66798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + + 1.91269208e-09 * T3 - 1.11054254e-13 * T4) * + 0.0077993994462426; // species 130: IC8ETERBD - result += - y[130] * - (+2.76798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + - 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - 4.05912134e+04 * invT) * - 0.0077993994462426; + result += y[130] * + (+2.66798014e+01 + 3.59323006e-02 * T - 1.23072657e-05 * T2 + + 1.91269208e-09 * T3 - 1.11054254e-13 * T4) * + 0.0077993994462426; } // species with midpoint at T=1401 kelvin if (T < 1401) { // species 129: IC8ETERAC - result += - y[129] * - (-9.59187284e+00 + 6.41182385e-02 * T - 3.34421613e-05 * T2 + - 1.00971239e-08 * T3 - 1.31466745e-12 * T4 - 4.05657072e+04 * invT) * - 0.0077993994462426; + result += y[129] * + (-1.05918728e+01 + 1.28236477e-01 * T - 1.00326484e-04 * T2 + + 4.03884956e-08 * T3 - 6.57333725e-12 * T4) * + 0.0077993994462426; } else { // species 129: IC8ETERAC - result += - y[129] * - (+2.74247596e+01 + 1.81961085e-02 * T - 4.14305077e-06 * T2 + - 4.82038208e-10 * T3 - 2.23636910e-14 * T4 - 5.27913842e+04 * invT) * - 0.0077993994462426; + result += y[129] * + (+2.64247596e+01 + 3.63922171e-02 * T - 1.24291523e-05 * T2 + + 1.92815283e-09 * T3 - 1.11818455e-13 * T4) * + 0.0077993994462426; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[143]; // temporary energy array + amrex::Real hml[143]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 143; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -16073,7 +15195,7 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: H result += y[0] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716300e+04 * invT) * 0.9920634920634921; @@ -16082,158 +15204,158 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 1: H2 result += y[1] * - (+2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + (+3.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * 0.4960317460317460; // species 2: O result += y[2] * - (+1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + (+2.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * 0.0625039064941559; // species 3: O2 result += y[3] * - (+2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + (+3.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * 0.0312519532470779; // species 5: H2O result += y[5] * - (+2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + (+3.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * 0.0555092978073827; // species 6: HO2 result += y[6] * - (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + (+4.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * 0.0302975216627280; // species 7: H2O2 result += y[7] * - (+2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + (+3.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * 0.0293996589639560; // species 21: CH2 result += y[21] * - (+2.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + + (+3.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + 4.53679100e+04 * invT) * 0.0712910814857061; // species 22: CH2(S) result += y[22] * - (+2.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + + (+3.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + 4.98936800e+04 * invT) * 0.0712910814857061; // species 30: CH2CO result += y[30] * - (+1.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + (+2.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * 0.0237885672145967; // species 31: HCCO result += y[31] * - (+4.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + (+5.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * 0.0243730044602598; // species 47: C3H3 result += y[47] * - (+3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + (+4.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * 0.0256036049875823; // species 48: C3H2 result += y[48] * - (+2.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + + (+3.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + 6.35042100e+04 * invT) * 0.0262818996557071; // species 142: N2 result += y[142] * - (+2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + (+3.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * 0.0356964374955379; } else { // species 1: H2 result += y[1] * - (+1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + (+2.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * 0.4960317460317460; // species 2: O result += y[2] * - (+1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + (+2.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * 0.0625039064941559; // species 3: O2 result += y[3] * - (+2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + (+3.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * 0.0312519532470779; // species 5: H2O result += y[5] * - (+1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + (+2.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * 0.0555092978073827; // species 6: HO2 result += y[6] * - (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + (+4.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * 0.0302975216627280; // species 7: H2O2 result += y[7] * - (+3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + (+4.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * 0.0293996589639560; // species 21: CH2 result += y[21] * - (+2.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - + (+3.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + 4.53413400e+04 * invT) * 0.0712910814857061; // species 22: CH2(S) result += y[22] * - (+2.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - + (+3.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + 4.98497500e+04 * invT) * 0.0712910814857061; // species 30: CH2CO result += y[30] * - (+5.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + (+6.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * 0.0237885672145967; // species 31: HCCO result += y[31] * - (+5.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + (+6.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * 0.0243730044602598; // species 47: C3H3 result += y[47] * - (+7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + (+8.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * 0.0256036049875823; // species 48: C3H2 result += y[48] * - (+6.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - + (+7.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + 6.25972200e+04 * invT) * 0.0262818996557071; // species 142: N2 result += y[142] * - (+1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + (+2.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * 0.0356964374955379; } @@ -16243,14 +15365,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 4: OH result += y[4] * - (+2.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + + (+3.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + 3.45264448e+03 * invT) * 0.0587993179279120; } else { // species 4: OH result += y[4] * - (+1.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + + (+2.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + 3.69949720e+03 * invT) * 0.0587993179279120; } @@ -16260,14 +15382,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 8: CO result += y[8] * - (+2.19036352e+00 + 4.47209986e-04 * T - 1.08309188e-08 * T2 - + (+3.19036352e+00 + 4.47209986e-04 * T - 1.08309188e-08 * T2 - 2.61499918e-11 * T3 + 4.83931386e-15 * T4 - 1.42869054e+04 * invT) * 0.0357015351660121; } else { // species 8: CO result += y[8] * - (+2.11216890e+00 + 5.79741415e-04 * T - 1.12826787e-07 * T2 + + (+3.11216890e+00 + 5.79741415e-04 * T - 1.12826787e-07 * T2 + 1.10350775e-11 * T3 - 4.25724456e-16 * T4 - 1.42718539e+04 * invT) * 0.0357015351660121; } @@ -16277,26 +15399,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 9: CO2 result += y[9] * - (+1.57930490e+00 + 4.12342493e-03 * T - 2.14238682e-06 * T2 + + (+2.57930490e+00 + 4.12342493e-03 * T - 2.14238682e-06 * T2 + 6.36592560e-10 * T3 - 8.24060886e-14 * T4 - 4.84162830e+04 * invT) * 0.0227226249176305; // species 49: C3H5O result += y[49] * - (+1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + (+1.19822582e+00 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + 9.58217784e+03 * invT) * 0.0175217269414073; } else { // species 9: CO2 result += y[9] * - (+4.18953018e+00 + 1.03003238e-03 * T - 2.44525108e-07 * T2 + + (+5.18953018e+00 + 1.03003238e-03 * T - 2.44525108e-07 * T2 + 2.92510935e-11 * T3 - 1.38345843e-15 * T4 - 4.93178953e+04 * invT) * 0.0227226249176305; // species 49: C3H5O result += y[49] * - (+9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + (+1.02551752e+01 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + 6.26560810e+03 * invT) * 0.0175217269414073; } @@ -16306,14 +15428,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 10: CH2O result += y[10] * - (+2.00754197e+00 + 1.52364748e-03 * T + 1.75036415e-06 * T2 - + (+3.00754197e+00 + 1.52364748e-03 * T + 1.75036415e-06 * T2 - 1.28004820e-09 * T3 + 2.54267590e-13 * T4 - 1.41188397e+04 * invT) * 0.0333044694598015; } else { // species 10: CH2O result += y[10] * - (+3.02068394e+00 + 2.54951708e-03 * T - 5.88101600e-07 * T2 + + (+4.02068394e+00 + 2.54951708e-03 * T - 5.88101600e-07 * T2 + 6.90064697e-11 * T3 - 3.21996084e-15 * T4 - 1.49287258e+04 * invT) * 0.0333044694598015; } @@ -16323,26 +15445,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 11: HCO result += y[11] * - (+2.81049965e+00 + 4.06634912e-04 * T + 1.04388234e-06 * T2 - + (+3.81049965e+00 + 4.06634912e-04 * T + 1.04388234e-06 * T2 - 5.98695670e-10 * T3 + 1.01378911e-13 * T4 + 4.03859901e+03 * invT) * 0.0344613688055690; // species 14: OCHO result += y[14] * - (+3.52134520e-01 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + + (+1.35213452e+00 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - 2.02253647e+04 * invT) * 0.0222138303307639; } else { // species 11: HCO result += y[11] * - (+2.44148164e+00 + 1.76078859e-03 * T - 4.13787060e-07 * T2 + + (+3.44148164e+00 + 1.76078859e-03 * T - 4.13787060e-07 * T2 + 4.93321610e-11 * T3 - 2.33077232e-15 * T4 + 3.97409684e+03 * invT) * 0.0344613688055690; // species 14: OCHO result += y[14] * - (+5.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + + (+6.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - 2.17698466e+04 * invT) * 0.0222138303307639; } @@ -16352,26 +15474,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 12: HO2CHO result += y[12] * - (+1.42464726e+00 + 1.09853190e-02 * T - 5.62351820e-06 * T2 + + (+2.42464726e+00 + 1.09853190e-02 * T - 5.62351820e-06 * T2 + 1.56403049e-09 * T3 - 1.82329169e-13 * T4 - 3.54828006e+04 * invT) * 0.0161227911776087; // species 79: BC5H11 result += y[79] * - (+1.35820469e+00 + 2.15377222e-02 * T - 4.76718297e-06 * T2 - + (+2.35820469e+00 + 2.15377222e-02 * T - 4.76718297e-06 * T2 - 2.61029257e-10 * T3 + 2.12209318e-13 * T4 + 1.20929341e+03 * invT) * 0.0140561966743039; } else { // species 12: HO2CHO result += y[12] * - (+8.87503878e+00 + 2.32331854e-03 * T - 5.57435073e-07 * T2 + + (+9.87503878e+00 + 2.32331854e-03 * T - 5.57435073e-07 * T2 + 6.71561032e-11 * T3 - 3.19190464e-15 * T4 - 3.80502496e+04 * invT) * 0.0161227911776087; // species 79: BC5H11 result += y[79] * - (+1.28978149e+01 + 1.27481954e-02 * T - 2.92710719e-06 * T2 + + (+1.38978149e+01 + 1.27481954e-02 * T - 2.92710719e-06 * T2 + 3.42361227e-10 * T3 - 1.59385804e-14 * T4 - 3.85892889e+03 * invT) * 0.0140561966743039; } @@ -16381,14 +15503,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 13: O2CHO result += y[13] * - (+2.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + + (+3.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - 1.73599383e+04 * invT) * 0.0163891438311263; } else { // species 13: O2CHO result += y[13] * - (+6.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + + (+7.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - 1.87027618e+04 * invT) * 0.0163891438311263; } @@ -16398,14 +15520,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 15: CH2OH result += y[15] * - (+2.05674228e+00 + 5.96678170e-03 * T - 2.90833768e-06 * T2 + + (+3.05674228e+00 + 5.96678170e-03 * T - 2.90833768e-06 * T2 + 9.56952635e-10 * T3 - 1.44577590e-13 * T4 - 2.83140190e+03 * invT) * 0.0322227234645872; } else { // species 15: CH2OH result += y[15] * - (+4.41875913e+00 + 2.83092622e-03 * T - 6.24903787e-07 * T2 + + (+5.41875913e+00 + 2.83092622e-03 * T - 6.24903787e-07 * T2 + 7.11104845e-11 * T3 - 3.24599596e-15 * T4 - 3.61475540e+03 * invT) * 0.0322227234645872; } @@ -16415,14 +15537,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 16: CH3O result += y[16] * - (+1.23058023e+00 + 4.26589293e-03 * T + 3.40555413e-07 * T2 - + (+2.23058023e+00 + 4.26589293e-03 * T + 3.40555413e-07 * T2 - 8.52617290e-10 * T3 + 1.98938208e-13 * T4 + 9.45939708e+02 * invT) * 0.0322227234645872; } else { // species 16: CH3O result += y[16] * - (+3.64787019e+00 + 3.45415341e-03 * T - 7.81349253e-07 * T2 + + (+4.64787019e+00 + 3.45415341e-03 * T - 7.81349253e-07 * T2 + 9.04986425e-11 * T3 - 4.18507082e-15 * T4 - 2.99208881e+02 * invT) * 0.0322227234645872; } @@ -16432,14 +15554,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 17: CH3O2H result += y[17] * - (+1.83880024e+00 + 9.30481245e-03 * T - 2.82721804e-06 * T2 + + (+2.83880024e+00 + 9.30481245e-03 * T - 2.82721804e-06 * T2 + 2.50968627e-10 * T3 + 3.43224858e-14 * T4 - 1.74033753e+04 * invT) * 0.0208155533814866; } else { // species 17: CH3O2H result += y[17] * - (+7.80409289e+00 + 4.04713609e-03 * T - 9.52810913e-07 * T2 + + (+8.80409289e+00 + 4.04713609e-03 * T - 9.52810913e-07 * T2 + 1.13342439e-10 * T3 - 5.33961414e-15 * T4 - 1.98512174e+04 * invT) * 0.0208155533814866; } @@ -16449,14 +15571,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 18: CH3O2 result += y[18] * - (+2.80497590e+00 + 4.90392330e-03 * T - 1.30313541e-07 * T2 - + (+3.80497590e+00 + 4.90392330e-03 * T - 1.30313541e-07 * T2 - 5.57681505e-10 * T3 + 1.28662164e-13 * T4 - 4.55625796e+02 * invT) * 0.0212616673399528; } else { // species 18: CH3O2 result += y[18] * - (+5.34718801e+00 + 3.96044679e-03 * T - 9.22006377e-07 * T2 + + (+6.34718801e+00 + 3.96044679e-03 * T - 9.22006377e-07 * T2 + 1.08840158e-10 * T3 - 5.09969524e-15 * T4 - 1.83436055e+03 * invT) * 0.0212616673399528; } @@ -16466,26 +15588,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 19: CH4 result += y[19] * - (+2.72113020e+00 - 1.25146645e-03 * T + 6.34155113e-06 * T2 - + (+3.72113020e+00 - 1.25146645e-03 * T + 6.34155113e-06 * T2 - 3.67178132e-09 * T3 + 6.87582304e-13 * T4 - 1.01424099e+04 * invT) * 0.0623324814560868; // species 86: CC5H9O-B result += y[86] * - (+2.19377260e+00 + 2.18360024e-02 * T - 2.32785844e-06 * T2 - + (+3.19377260e+00 + 2.18360024e-02 * T - 2.32785844e-06 * T2 - 2.62298928e-09 * T3 + 7.78363204e-13 * T4 - 1.82629880e+03 * invT) * 0.0117472922491366; } else { // species 19: CH4 result += y[19] * - (+3.09617653e+00 + 3.72165422e-03 * T - 8.79573000e-07 * T2 + + (+4.09617653e+00 + 3.72165422e-03 * T - 8.79573000e-07 * T2 + 1.04894401e-10 * T3 - 4.95016100e-15 * T4 - 1.13835704e+04 * invT) * 0.0623324814560868; // species 86: CC5H9O-B result += y[86] * - (+2.06481795e+01 + 9.02030865e-03 * T - 2.16727579e-06 * T2 + + (+2.16481795e+01 + 9.02030865e-03 * T - 2.16727579e-06 * T2 + 2.61334280e-10 * T3 - 1.24287200e-14 * T4 - 9.81113059e+03 * invT) * 0.0117472922491366; } @@ -16495,98 +15617,98 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 20: CH3 result += y[20] * - (+2.43858162e+00 + 2.03876332e-03 * T + 1.06610331e-07 * T2 - + (+3.43858162e+00 + 2.03876332e-03 * T + 1.06610331e-07 * T2 - 2.36917348e-10 * T3 + 4.43656332e-14 * T4 + 1.63164018e+04 * invT) * 0.0665114732291320; // species 67: TC3H6CHO result += y[67] * - (+8.70527620e-01 + 2.07434839e-02 * T - 8.89385670e-06 * T2 + + (+1.87052762e+00 + 2.07434839e-02 * T - 8.89385670e-06 * T2 + 2.25382902e-09 * T3 - 2.55741266e-13 * T4 - 8.97730744e+03 * invT) * 0.0140648954275025; // species 88: BC6H12 result += y[88] * - (-9.93387632e-01 + 3.20508324e-02 * T - 1.28350672e-05 * T2 + + (+6.61236759e-03 + 3.20508324e-02 * T - 1.28350672e-05 * T2 + 2.93995545e-09 * T3 - 2.92436586e-13 * T4 - 1.08021940e+04 * invT) * 0.0118818469142844; // species 90: C5H10-2 result += y[90] * - (-1.54156055e+00 + 2.69814959e-02 * T - 1.07836246e-05 * T2 + + (-5.41560551e-01 + 2.69814959e-02 * T - 1.07836246e-05 * T2 + 2.44354009e-09 * T3 - 2.37069336e-13 * T4 - 5.98606169e+03 * invT) * 0.0142582162971412; // species 91: IC4H7-I1 result += y[91] * - (+8.76324340e-01 + 1.77243054e-02 * T - 7.10349830e-06 * T2 + + (+1.87632434e+00 + 1.77243054e-02 * T - 7.10349830e-06 * T2 + 1.68350123e-09 * T3 - 1.80633268e-13 * T4 + 2.58712914e+04 * invT) * 0.0181488203266788; // species 96: YC7H13-Y2 result += y[96] * - (-1.30678329e+00 + 3.60345573e-02 * T - 1.40077972e-05 * T2 + + (-3.06783292e-01 + 3.60345573e-02 * T - 1.40077972e-05 * T2 + 3.00125220e-09 * T3 - 2.65210428e-13 * T4 + 1.21727364e+03 * invT) * 0.0102900772784804; // species 122: AC8H16OOH-C result += y[122] * - (+3.78225610e-01 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + + (+1.37822561e+00 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - 1.91404617e+04 * invT) * 0.0068860090068998; // species 126: DC8H16OOH-C result += y[126] * - (+3.78225610e-01 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + + (+1.37822561e+00 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - 1.87378447e+04 * invT) * 0.0068860090068998; } else { // species 20: CH3 result += y[20] * - (+2.51281376e+00 + 2.55706306e-03 * T - 5.58773500e-07 * T2 + + (+3.51281376e+00 + 2.55706306e-03 * T - 5.58773500e-07 * T2 + 6.31237935e-11 * T3 - 2.86605846e-15 * T4 + 1.61238027e+04 * invT) * 0.0665114732291320; // species 67: TC3H6CHO result += y[67] * - (+1.21013047e+01 + 8.31959325e-03 * T - 1.89485874e-06 * T2 + + (+1.31013047e+01 + 8.31959325e-03 * T - 1.89485874e-06 * T2 + 2.20452088e-10 * T3 - 1.02258032e-14 * T4 - 1.30638647e+04 * invT) * 0.0140648954275025; // species 88: BC6H12 result += y[88] * - (+1.63194968e+01 + 1.36571728e-02 * T - 3.10941801e-06 * T2 + + (+1.73194968e+01 + 1.36571728e-02 * T - 3.10941801e-06 * T2 + 3.61659247e-10 * T3 - 1.67723848e-14 * T4 - 1.72536853e+04 * invT) * 0.0118818469142844; // species 90: C5H10-2 result += y[90] * - (+1.31109267e+01 + 1.14174136e-02 * T - 2.59542278e-06 * T2 + + (+1.41109267e+01 + 1.14174136e-02 * T - 2.59542278e-06 * T2 + 3.01568727e-10 * T3 - 1.39759197e-14 * T4 - 1.14336507e+04 * invT) * 0.0142582162971412; // species 91: IC4H7-I1 result += y[91] * - (+1.00957600e+01 + 7.89050245e-03 * T - 1.79473205e-06 * T2 + + (+1.10957600e+01 + 7.89050245e-03 * T - 1.79473205e-06 * T2 + 2.08590030e-10 * T3 - 9.66802962e-15 * T4 + 2.24175827e+04 * invT) * 0.0181488203266788; // species 96: YC7H13-Y2 result += y[96] * - (+1.86153468e+01 + 1.53537053e-02 * T - 3.51768227e-06 * T2 + + (+1.96153468e+01 + 1.53537053e-02 * T - 3.51768227e-06 * T2 + 4.10864898e-10 * T3 - 1.91099946e-14 * T4 - 6.29650914e+03 * invT) * 0.0102900772784804; // species 122: AC8H16OOH-C result += y[122] * - (+2.97262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + + (+3.07262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - 2.98447203e+04 * invT) * 0.0068860090068998; // species 126: DC8H16OOH-C result += y[126] * - (+2.97262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + + (+3.07262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - 2.94421033e+04 * invT) * 0.0068860090068998; } @@ -16596,14 +15718,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 23: C2H6 result += y[23] * - (-9.52137680e-01 + 1.20284563e-02 * T - 3.83853040e-06 * T2 + + (+4.78623203e-02 + 1.20284563e-02 * T - 3.83853040e-06 * T2 + 6.21665595e-10 * T3 - 3.56687888e-14 * T4 - 1.10923014e+04 * invT) * 0.0332557366145660; } else { // species 23: C2H6 result += y[23] * - (+5.05972630e+00 + 6.51914185e-03 * T - 1.49367981e-06 * T2 + + (+6.05972630e+00 + 6.51914185e-03 * T - 1.49367981e-06 * T2 + 1.74440524e-10 * T3 - 8.11212706e-15 * T4 - 1.35751226e+04 * invT) * 0.0332557366145660; } @@ -16613,50 +15735,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 24: C2H5 result += y[24] * - (+3.27302170e-01 + 8.83283765e-03 * T - 2.04975519e-06 * T2 - + (+1.32730217e+00 + 8.83283765e-03 * T - 2.04975519e-06 * T2 - 7.52858665e-11 * T3 + 8.77235550e-14 * T4 + 1.34284028e+04 * invT) * 0.0344091941366733; // species 33: C2H5O2 result += y[33] * - (+1.58630333e+00 + 1.30918181e-02 * T - 5.61020643e-06 * T2 + + (+2.58630333e+00 + 1.30918181e-02 * T - 5.61020643e-06 * T2 + 1.52187324e-09 * T3 - 1.91460408e-13 * T4 - 4.58588992e+03 * invT) * 0.0163773337700622; // species 61: IC4H9O2 result += y[61] * - (+2.14342930e-01 + 2.72694155e-02 * T - 1.22333864e-05 * T2 + + (+1.21434293e+00 + 2.72694155e-02 * T - 1.22333864e-05 * T2 + 3.35327605e-09 * T3 - 4.23483586e-13 * T4 - 1.18482450e+04 * invT) * 0.0112215813452432; // species 69: IC4KETII result += y[69] * - (+1.55016140e-01 + 3.05311172e-02 * T - 1.49903774e-05 * T2 + + (+1.15501614e+00 + 3.05311172e-02 * T - 1.49903774e-05 * T2 + 4.26286635e-09 * T3 - 5.31897204e-13 * T4 - 3.82747956e+04 * invT) * 0.0096056865664473; } else { // species 24: C2H5 result += y[24] * - (+4.88784390e+00 + 5.15383965e-03 * T - 1.15614799e-06 * T2 + + (+5.88784390e+00 + 5.15383965e-03 * T - 1.15614799e-06 * T2 + 1.33124814e-10 * T3 - 6.13025302e-15 * T4 + 1.15065499e+04 * invT) * 0.0344091941366733; // species 33: C2H5O2 result += y[33] * - (+7.77641329e+00 + 5.93835815e-03 * T - 1.29227683e-06 * T2 + + (+8.77641329e+00 + 5.93835815e-03 * T - 1.29227683e-06 * T2 + 1.45802689e-10 * T3 - 6.62013448e-15 * T4 - 6.78748703e+03 * invT) * 0.0163773337700622; // species 61: IC4H9O2 result += y[61] * - (+1.49741221e+01 + 1.06767370e-02 * T - 2.46333702e-06 * T2 + + (+1.59741221e+01 + 1.06767370e-02 * T - 2.46333702e-06 * T2 + 2.89061028e-10 * T3 - 1.34881609e-14 * T4 - 1.72329304e+04 * invT) * 0.0112215813452432; // species 69: IC4KETII result += y[69] * - (+1.85143059e+01 + 9.11886975e-03 * T - 2.12969535e-06 * T2 + + (+1.95143059e+01 + 9.11886975e-03 * T - 2.12969535e-06 * T2 + 2.52003927e-10 * T3 - 1.18288070e-14 * T4 - 4.46884836e+04 * invT) * 0.0096056865664473; } @@ -16666,86 +15788,86 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 25: C2H4 result += y[25] * - (-7.66120313e-01 + 9.81673235e-03 * T - 3.89444047e-06 * T2 + + (+2.33879687e-01 + 9.81673235e-03 * T - 3.89444047e-06 * T2 + 9.10616132e-10 * T3 - 9.54885430e-14 * T4 + 5.46489338e+03 * invT) * 0.0356455407428531; // species 26: C2H3 result += y[26] * - (+2.53297240e-01 + 7.81291850e-03 * T - 3.59346263e-06 * T2 + + (+1.25329724e+00 + 7.81291850e-03 * T - 3.59346263e-06 * T2 + 1.04513658e-09 * T3 - 1.40272072e-13 * T4 + 3.50734773e+04 * invT) * 0.0369740442209569; // species 85: AC5H9O-C result += y[85] * - (-2.71420068e+00 + 3.45398733e-02 * T - 1.82366011e-05 * T2 + + (-1.71420068e+00 + 3.45398733e-02 * T - 1.82366011e-05 * T2 + 5.52657273e-09 * T3 - 7.16135628e-13 * T4 + 1.31695143e+02 * invT) * 0.0117472922491366; // species 99: ACC6H10 result += y[99] * - (-1.76252396e+00 + 3.38082029e-02 * T - 1.73897174e-05 * T2 + + (-7.62523956e-01 + 3.38082029e-02 * T - 1.73897174e-05 * T2 + 5.44967672e-09 * T3 - 7.58123020e-13 * T4 + 2.72970447e+03 * invT) * 0.0121734472767998; // species 123: BC8H16OOH-A result += y[123] * - (-4.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + + (-3.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - 1.86411004e+04 * invT) * 0.0068860090068998; // species 124: BC8H16OOH-D result += y[124] * - (-4.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + + (-3.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - 1.86411004e+04 * invT) * 0.0068860090068998; // species 139: IC8KETDB result += y[139] * - (-3.64616572e+00 + 6.31770405e-02 * T - 3.33856937e-05 * T2 + + (-2.64616572e+00 + 6.31770405e-02 * T - 3.33856937e-05 * T2 + 1.01960093e-08 * T3 - 1.34763758e-12 * T4 - 5.36421698e+04 * invT) * 0.0062416907491901; } else { // species 25: C2H4 result += y[25] * - (+4.22176372e+00 + 4.48068652e-03 * T - 1.01622962e-06 * T2 + + (+5.22176372e+00 + 4.48068652e-03 * T - 1.01622962e-06 * T2 + 1.17866381e-10 * T3 - 5.45479184e-15 * T4 + 3.60389679e+03 * invT) * 0.0356455407428531; // species 26: C2H3 result += y[26] * - (+4.07331248e+00 + 3.29158139e-03 * T - 7.45876413e-07 * T2 + + (+5.07331248e+00 + 3.29158139e-03 * T - 7.45876413e-07 * T2 + 8.64508448e-11 * T3 - 3.99880980e-15 * T4 + 3.37234748e+04 * invT) * 0.0369740442209569; // species 85: AC5H9O-C result += y[85] * - (+1.75587275e+01 + 9.20333345e-03 * T - 2.04500449e-06 * T2 + + (+1.85587275e+01 + 9.20333345e-03 * T - 2.04500449e-06 * T2 + 2.34291585e-10 * T3 - 1.07594340e-14 * T4 - 6.48338717e+03 * invT) * 0.0117472922491366; // species 99: ACC6H10 result += y[99] * - (+1.61179863e+01 + 1.14448818e-02 * T - 2.60563479e-06 * T2 + + (+1.71179863e+01 + 1.14448818e-02 * T - 2.60563479e-06 * T2 + 3.03033313e-10 * T3 - 1.40519748e-14 * T4 - 3.26888037e+03 * invT) * 0.0121734472767998; // species 123: BC8H16OOH-A result += y[123] * - (+3.19649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + + (+3.29649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - 3.05966248e+04 * invT) * 0.0068860090068998; // species 124: BC8H16OOH-D result += y[124] * - (+3.19649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + + (+3.29649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - 3.05966248e+04 * invT) * 0.0068860090068998; // species 139: IC8KETDB result += y[139] * - (+3.37542216e+01 + 1.70567856e-02 * T - 3.95232043e-06 * T2 + + (+3.47542216e+01 + 1.70567856e-02 * T - 3.95232043e-06 * T2 + 4.65245435e-10 * T3 - 2.17598874e-14 * T4 - 6.61213882e+04 * invT) * 0.0062416907491901; } @@ -16755,26 +15877,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 27: C2H2 result += y[27] * - (+1.06742667e+00 + 7.32842530e-03 * T - 5.09823543e-06 * T2 + + (+2.06742667e+00 + 7.32842530e-03 * T - 5.09823543e-06 * T2 + 2.07741440e-09 * T3 - 3.45864350e-13 * T4 + 2.59578589e+04 * invT) * 0.0384054074813734; // species 50: C3H6OOH2-1 result += y[50] * - (+1.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + + (+2.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - 1.89377918e+03 * invT) * 0.0133178845872122; } else { // species 27: C2H2 result += y[27] * - (+3.98265164e+00 + 2.12996465e-03 * T - 4.58278410e-07 * T2 + + (+4.98265164e+00 + 2.12996465e-03 * T - 4.58278410e-07 * T2 + 5.11794910e-11 * T3 - 2.30383480e-15 * T4 + 2.52697118e+04 * invT) * 0.0384054074813734; // species 50: C3H6OOH2-1 result += y[50] * - (+1.32163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + + (+1.42163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - 5.67381620e+03 * invT) * 0.0133178845872122; } @@ -16784,14 +15906,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 28: CH3CHO result += y[28] * - (+7.70600350e-01 + 9.22375805e-03 * T - 2.41379387e-06 * T2 + + (+1.77060035e+00 + 9.22375805e-03 * T - 2.41379387e-06 * T2 + 5.85911402e-11 * T3 + 6.71087782e-14 * T4 - 2.18078850e+04 * invT) * 0.0226999296302181; } else { // species 28: CH3CHO result += y[28] * - (+5.98518866e+00 + 4.83948893e-03 * T - 1.10613985e-06 * T2 + + (+6.98518866e+00 + 4.83948893e-03 * T - 1.10613985e-06 * T2 + 1.29006475e-10 * T3 - 5.99451806e-15 * T4 - 2.39807279e+04 * invT) * 0.0226999296302181; } @@ -16801,26 +15923,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 29: CH3CO result += y[29] * - (+1.52884150e+00 + 6.85760865e-03 * T - 1.42869159e-06 * T2 - + (+2.52884150e+00 + 6.85760865e-03 * T - 1.42869159e-06 * T2 - 1.92921070e-10 * T3 + 9.67672760e-14 * T4 - 3.02546532e+03 * invT) * 0.0232315019165989; // species 53: C3KET21 result += y[53] * - (+3.55686367e+00 + 1.78538418e-02 * T - 6.49040180e-06 * T2 + + (+4.55686367e+00 + 1.78538418e-02 * T - 6.49040180e-06 * T2 + 1.17673858e-09 * T3 - 7.39507614e-14 * T4 - 3.86710975e+04 * invT) * 0.0111014898199338; } else { // species 29: CH3CO result += y[29] * - (+5.56682466e+00 + 3.77654335e-03 * T - 8.66555947e-07 * T2 + + (+6.56682466e+00 + 3.77654335e-03 * T - 8.66555947e-07 * T2 + 1.01333749e-10 * T3 - 4.71752328e-15 * T4 - 4.76690401e+03 * invT) * 0.0232315019165989; // species 53: C3KET21 result += y[53] * - (+1.46377776e+01 + 7.20296710e-03 * T - 1.69602694e-06 * T2 + + (+1.56377776e+01 + 7.20296710e-03 * T - 1.69602694e-06 * T2 + 2.01769030e-10 * T3 - 9.50591300e-15 * T4 - 4.30657975e+04 * invT) * 0.0111014898199338; } @@ -16830,182 +15952,182 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 32: C2H5O result += y[32] * - (-7.12570978e-01 + 1.43250459e-02 * T - 6.12856693e-06 * T2 + + (+2.87429022e-01 + 1.43250459e-02 * T - 6.12856693e-06 * T2 + 1.50774045e-09 * T3 - 1.60912529e-13 * T4 - 3.35717377e+03 * invT) * 0.0221921395441735; // species 37: C2H3CHO result += y[37] * - (-7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + (+2.92355162e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * 0.0178367579908676; // species 59: IC4H7 result += y[59] * - (-1.00072088e+00 + 2.18247865e-02 * T - 1.05461959e-05 * T2 + + (-7.20881697e-04 + 2.18247865e-02 * T - 1.05461959e-05 * T2 + 3.09962457e-09 * T3 - 4.08756720e-13 * T4 + 1.43654373e+04 * invT) * 0.0181488203266788; // species 82: CC5H10 result += y[82] * - (-2.83685605e+00 + 3.03854733e-02 * T - 1.40530859e-05 * T2 + + (-1.83685605e+00 + 3.03854733e-02 * T - 1.40530859e-05 * T2 + 3.90259930e-09 * T3 - 4.86285532e-13 * T4 - 5.34864282e+03 * invT) * 0.0142582162971412; // species 89: CC6H12 result += y[89] * - (-2.31890347e+00 + 3.42987259e-02 * T - 1.46627225e-05 * T2 + + (-1.31890347e+00 + 3.42987259e-02 * T - 1.46627225e-05 * T2 + 3.68229763e-09 * T3 - 4.11589010e-13 * T4 - 9.79395525e+03 * invT) * 0.0118818469142844; // species 104: NEOC5H10OOH result += y[104] * - (-1.60522094e+00 + 3.97956288e-02 * T - 2.07921904e-05 * T2 + + (-6.05220938e-01 + 3.97956288e-02 * T - 2.07921904e-05 * T2 + 6.34734905e-09 * T3 - 8.45162208e-13 * T4 - 8.28955104e+03 * invT) * 0.0096954654308180; // species 109: BC8H17 result += y[109] * - (-4.09104262e+00 + 5.11594480e-02 * T - 2.28286291e-05 * T2 + + (-3.09104262e+00 + 5.11594480e-02 * T - 2.28286291e-05 * T2 + 5.75459850e-09 * T3 - 6.14026160e-13 * T4 - 6.62829069e+03 * invT) * 0.0088320497421041; // species 114: AC8H17O2 result += y[114] * - (-2.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + + (-1.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - 2.37742056e+04 * invT) * 0.0068860090068998; // species 117: DC8H17O2 result += y[117] * - (-2.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + + (-1.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - 2.37742056e+04 * invT) * 0.0068860090068998; // species 131: AC8H16OOH-BO2 result += y[131] * - (-2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + (-1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - 3.67109267e+04 * invT) * 0.0056427039837490; // species 132: BC8H16OOH-AO2 result += y[132] * - (-2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + (-1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - 3.67109267e+04 * invT) * 0.0056427039837490; // species 133: BC8H16OOH-DO2 result += y[133] * - (-2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + (-1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - 3.67109267e+04 * invT) * 0.0056427039837490; // species 135: DC8H16OOH-BO2 result += y[135] * - (-2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + (-1.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - 3.67109267e+04 * invT) * 0.0056427039837490; // species 137: IC8KETBA result += y[137] * - (-4.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + + (-3.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - 5.32214668e+04 * invT) * 0.0062416907491901; // species 138: IC8KETBD result += y[138] * - (-4.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + + (-3.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - 5.32214668e+04 * invT) * 0.0062416907491901; } else { // species 32: C2H5O result += y[32] * - (+7.23717244e+00 + 5.54429395e-03 * T - 1.26269457e-06 * T2 + + (+8.23717244e+00 + 5.54429395e-03 * T - 1.26269457e-06 * T2 + 1.46903368e-10 * T3 - 6.81425778e-15 * T4 - 6.22948597e+03 * invT) * 0.0221921395441735; // species 37: C2H3CHO result += y[37] * - (+9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + (+1.04184959e+01 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - 1.49630281e+04 * invT) * 0.0178367579908676; // species 59: IC4H7 result += y[59] * - (+1.06382753e+01 + 7.88406495e-03 * T - 1.79512953e-06 * T2 + + (+1.16382753e+01 + 7.88406495e-03 * T - 1.79512953e-06 * T2 + 2.08793232e-10 * T3 - 9.68282166e-15 * T4 + 1.03408230e+04 * invT) * 0.0181488203266788; // species 82: CC5H10 result += y[82] * - (+1.36491909e+01 + 1.12711030e-02 * T - 2.57351000e-06 * T2 + + (+1.46491909e+01 + 1.12711030e-02 * T - 2.57351000e-06 * T2 + 2.99896510e-10 * T3 - 1.39263549e-14 * T4 - 1.11652332e+04 * invT) * 0.0142582162971412; // species 89: CC6H12 result += y[89] * - (+1.62953713e+01 + 1.37452233e-02 * T - 3.14071291e-06 * T2 + + (+1.72953713e+01 + 1.37452233e-02 * T - 3.14071291e-06 * T2 + 3.66160573e-10 * T3 - 1.70085514e-14 * T4 - 1.65683634e+04 * invT) * 0.0118818469142844; // species 104: NEOC5H10OOH result += y[104] * - (+2.15938496e+01 + 1.13267780e-02 * T - 2.62348131e-06 * T2 + + (+2.25938496e+01 + 1.13267780e-02 * T - 2.62348131e-06 * T2 + 3.08716153e-10 * T3 - 1.44349894e-14 * T4 - 1.60940953e+04 * invT) * 0.0096954654308180; // species 109: BC8H17 result += y[109] * - (+2.54569179e+01 + 1.77710376e-02 * T - 4.01736613e-06 * T2 + + (+2.64569179e+01 + 1.77710376e-02 * T - 4.01736613e-06 * T2 + 4.65223392e-10 * T3 - 2.15143788e-14 * T4 - 1.70392791e+04 * invT) * 0.0088320497421041; // species 114: AC8H17O2 result += y[114] * - (+2.92815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + + (+3.02815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - 3.48032462e+04 * invT) * 0.0068860090068998; // species 117: DC8H17O2 result += y[117] * - (+2.92815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + + (+3.02815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - 3.48032462e+04 * invT) * 0.0068860090068998; // species 131: AC8H16OOH-BO2 result += y[131] * - (+3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + (+3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - 4.93845688e+04 * invT) * 0.0056427039837490; // species 132: BC8H16OOH-AO2 result += y[132] * - (+3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + (+3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - 4.93845688e+04 * invT) * 0.0056427039837490; // species 133: BC8H16OOH-DO2 result += y[133] * - (+3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + (+3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - 4.93845688e+04 * invT) * 0.0056427039837490; // species 135: DC8H16OOH-BO2 result += y[135] * - (+3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + (+3.68372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - 4.93845688e+04 * invT) * 0.0056427039837490; // species 137: IC8KETBA result += y[137] * - (+3.26880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + + (+3.36880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - 6.57501190e+04 * invT) * 0.0062416907491901; // species 138: IC8KETBD result += y[138] * - (+3.26880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + + (+3.36880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - 6.57501190e+04 * invT) * 0.0062416907491901; } @@ -17015,14 +16137,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 34: C2H3O1-2 result += y[34] * - (-2.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + + (-1.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + 1.52459425e+04 * invT) * 0.0232315019165989; } else { // species 34: C2H3O1-2 result += y[34] * - (+5.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + + (+6.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + 1.26442200e+04 * invT) * 0.0232315019165989; } @@ -17032,26 +16154,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 35: CH3COCH3 result += y[35] * - (+2.45274080e-01 + 1.49880127e-02 * T - 4.66755537e-06 * T2 + + (+1.24527408e+00 + 1.49880127e-02 * T - 4.66755537e-06 * T2 + 5.41133780e-10 * T3 + 2.55274590e-14 * T4 - 2.78348727e+04 * invT) * 0.0172176308539945; // species 44: C3H5-T result += y[44] * - (+1.17916644e+00 + 1.01913311e-02 * T - 2.63804611e-06 * T2 + + (+2.17916644e+00 + 1.01913311e-02 * T - 2.63804611e-06 * T2 + 1.19226547e-10 * T3 + 5.40797072e-14 * T4 + 2.96002535e+04 * invT) * 0.0243468945535997; } else { // species 35: CH3COCH3 result += y[35] * - (+8.62674379e+00 + 7.27596225e-03 * T - 1.65916486e-06 * T2 + + (+9.62674379e+00 + 7.27596225e-03 * T - 1.65916486e-06 * T2 + 1.93198648e-10 * T3 - 8.96734330e-15 * T4 - 3.11862263e+04 * invT) * 0.0172176308539945; // species 44: C3H5-T result += y[44] * - (+6.37492443e+00 + 5.87550305e-03 * T - 1.33340428e-06 * T2 + + (+7.37492443e+00 + 5.87550305e-03 * T - 1.33340428e-06 * T2 + 1.54736849e-10 * T3 - 7.16430036e-15 * T4 + 2.73982108e+04 * invT) * 0.0243468945535997; } @@ -17061,74 +16183,74 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 36: CH3COCH2 result += y[36] * - (+2.23372510e-01 + 1.62273371e-02 * T - 7.11808393e-06 * T2 + + (+1.22337251e+00 + 1.62273371e-02 * T - 7.11808393e-06 * T2 + 1.74194434e-09 * T3 - 1.79832060e-13 * T4 - 6.59419324e+03 * invT) * 0.0175217269414073; // species 41: C3H6 result += y[41] * - (-6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + (+3.94615444e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.17760132e+03 * invT) * 0.0237636938285687; // species 52: IC3H7O2 result += y[52] * - (+4.99416390e-01 + 2.21540602e-02 * T - 1.07471485e-05 * T2 + + (+1.49941639e+00 + 2.21540602e-02 * T - 1.07471485e-05 * T2 + 3.24217840e-09 * T3 - 4.46741138e-13 * T4 - 1.02587980e+04 * invT) * 0.0133178845872122; // species 58: IC4H8 result += y[58] * - (-6.15668270e-02 + 1.95273643e-02 * T - 7.21457160e-06 * T2 + + (+9.38433173e-01 + 1.95273643e-02 * T - 7.21457160e-06 * T2 + 1.46816769e-09 * T3 - 1.22887096e-13 * T4 - 3.95452013e+03 * invT) * 0.0178227703714265; // species 60: TC4H9O2 result += y[60] * - (+8.74258300e-02 + 2.91390354e-02 * T - 1.44430899e-05 * T2 + + (+1.08742583e+00 + 2.91390354e-02 * T - 1.44430899e-05 * T2 + 4.42231338e-09 * T3 - 6.13539212e-13 * T4 - 1.49456640e+04 * invT) * 0.0112215813452432; // species 62: IC4H8O2H-I result += y[62] * - (-5.21520700e-03 + 2.94606120e-02 * T - 1.41734075e-05 * T2 + + (+9.94784793e-01 + 2.94606120e-02 * T - 1.41734075e-05 * T2 + 4.03426435e-09 * T3 - 5.11809804e-13 * T4 - 4.08029057e+03 * invT) * 0.0112215813452432; } else { // species 36: CH3COCH2 result += y[36] * - (+9.88924770e+00 + 5.57703375e-03 * T - 1.28505595e-06 * T2 + + (+1.08892477e+01 + 5.57703375e-03 * T - 1.28505595e-06 * T2 + 1.50708512e-10 * T3 - 7.03066898e-15 * T4 - 1.00741464e+04 * invT) * 0.0175217269414073; // species 41: C3H6 result += y[41] * - (+7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + (+8.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.76749303e+03 * invT) * 0.0237636938285687; // species 52: IC3H7O2 result += y[52] * - (+1.22493493e+01 + 8.20410950e-03 * T - 1.89144021e-06 * T2 + + (+1.32493493e+01 + 8.20410950e-03 * T - 1.89144021e-06 * T2 + 2.21834085e-10 * T3 - 1.03472307e-14 * T4 - 1.44109855e+04 * invT) * 0.0133178845872122; // species 58: IC4H8 result += y[58] * - (+1.02258330e+01 + 9.08978990e-03 * T - 2.06782864e-06 * T2 + + (+1.12258330e+01 + 9.08978990e-03 * T - 2.06782864e-06 * T2 + 2.40361115e-10 * T3 - 1.11417611e-14 * T4 - 7.90617899e+03 * invT) * 0.0178227703714265; // species 60: TC4H9O2 result += y[60] * - (+1.57061556e+01 + 1.03663890e-02 * T - 2.39198723e-06 * T2 + + (+1.67061556e+01 + 1.03663890e-02 * T - 2.39198723e-06 * T2 + 2.80706183e-10 * T3 - 1.30988277e-14 * T4 - 2.04046924e+04 * invT) * 0.0112215813452432; // species 62: IC4H8O2H-I result += y[62] * - (+1.70246456e+01 + 9.68341320e-03 * T - 2.24892165e-06 * T2 + + (+1.80246456e+01 + 9.68341320e-03 * T - 2.24892165e-06 * T2 + 2.65100322e-10 * T3 - 1.24101289e-14 * T4 - 1.00858977e+04 * invT) * 0.0112215813452432; } @@ -17138,14 +16260,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 38: C2H3CO result += y[38] * - (+3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + (+1.36242013e+00 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + 4.25770215e+03 * invT) * 0.0181633246149375; } else { // species 38: C2H3CO result += y[38] * - (+8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + (+9.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT) * 0.0181633246149375; } @@ -17155,14 +16277,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 39: C2H5CO result += y[39] * - (+7.35352246e+00 - 2.04369864e-03 * T + 1.21405985e-05 * T2 - + (+8.35352246e+00 - 2.04369864e-03 * T + 1.21405985e-05 * T2 - 6.81144282e-09 * T3 + 1.21288053e-12 * T4 - 6.58577307e+03 * invT) * 0.0175217269414073; } else { // species 39: C2H5CO result += y[39] * - (+9.01474180e+00 + 8.07639805e-03 * T - 2.20992041e-06 * T2 + + (+1.00147418e+01 + 8.07639805e-03 * T - 2.20992041e-06 * T2 + 2.88226667e-10 * T3 - 1.44252692e-14 * T4 - 1.00430305e+04 * invT) * 0.0175217269414073; } @@ -17172,14 +16294,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 40: IC3H7 result += y[40] * - (+6.34175890e-01 + 1.20085686e-02 * T - 1.57602689e-06 * T2 - + (+1.63417589e+00 + 1.20085686e-02 * T - 1.57602689e-06 * T2 - 8.10886507e-10 * T3 + 2.47078088e-13 * T4 + 9.20752889e+03 * invT) * 0.0232077792476038; } else { // species 40: IC3H7 result += y[40] * - (+7.14705217e+00 + 7.93635530e-03 * T - 1.81537180e-06 * T2 + + (+8.14705217e+00 + 7.93635530e-03 * T - 1.81537180e-06 * T2 + 2.11801922e-10 * T3 - 9.84357504e-15 * T4 + 6.18073367e+03 * invT) * 0.0232077792476038; } @@ -17189,74 +16311,74 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 42: C3H5-A result += y[42] * - (-1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + (-5.29131958e-01 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.94941423e+04 * invT) * 0.0243468945535997; // species 63: TC4H9O result += y[63] * - (-1.53208407e+00 + 2.85806734e-02 * T - 1.40059076e-05 * T2 + + (-5.32084074e-01 + 2.85806734e-02 * T - 1.40059076e-05 * T2 + 4.09363563e-09 * T3 - 5.28249400e-13 * T4 - 1.34963439e+04 * invT) * 0.0136770840456815; // species 73: IC3H5CO result += y[73] * - (+8.50970690e-01 + 2.09427923e-02 * T - 1.20851244e-05 * T2 + + (+1.85097069e+00 + 2.09427923e-02 * T - 1.20851244e-05 * T2 + 4.14226648e-09 * T3 - 6.11701692e-13 * T4 + 1.70381441e+02 * invT) * 0.0144753412561701; // species 75: IC3H6CO result += y[75] * - (+1.28039055e+00 + 2.08508495e-02 * T - 1.08363220e-05 * T2 + + (+2.28039055e+00 + 2.08508495e-02 * T - 1.08363220e-05 * T2 + 3.43108548e-09 * T3 - 4.81146264e-13 * T4 - 1.63939712e+04 * invT) * 0.0142671669686550; // species 106: TC4H9CO result += y[106] * - (-1.97783336e+00 + 3.20286742e-02 * T - 1.55469623e-05 * T2 + + (-9.77833363e-01 + 3.20286742e-02 * T - 1.55469623e-05 * T2 + 4.30356705e-09 * T3 - 5.11362610e-13 * T4 - 1.29463546e+04 * invT) * 0.0117472922491366; // species 113: JC8H16 result += y[113] * - (-4.31862122e+00 + 5.21576525e-02 * T - 2.54921004e-05 * T2 + + (-3.31862122e+00 + 5.21576525e-02 * T - 2.54921004e-05 * T2 + 7.30423047e-09 * T3 - 9.13827724e-13 * T4 - 1.65448250e+04 * invT) * 0.0089113851857133; } else { // species 42: C3H5-A result += y[42] * - (+7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + (+8.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.64683289e+04 * invT) * 0.0243468945535997; // species 63: TC4H9O result += y[63] * - (+1.40819361e+01 + 9.72270640e-03 * T - 2.20444537e-06 * T2 + + (+1.50819361e+01 + 9.72270640e-03 * T - 2.20444537e-06 * T2 + 2.55697900e-10 * T3 - 1.18359386e-14 * T4 - 1.88111456e+04 * invT) * 0.0136770840456815; // species 73: IC3H5CO result += y[73] * - (+1.20667437e+01 + 5.83521220e-03 * T - 1.33035508e-06 * T2 + + (+1.30667437e+01 + 5.83521220e-03 * T - 1.33035508e-06 * T2 + 1.54874537e-10 * T3 - 7.18696498e-15 * T4 - 3.36519344e+03 * invT) * 0.0144753412561701; // species 75: IC3H6CO result += y[75] * - (+1.22548232e+01 + 7.00713935e-03 * T - 1.59636738e-06 * T2 + + (+1.32548232e+01 + 7.00713935e-03 * T - 1.59636738e-06 * T2 + 1.85731086e-10 * T3 - 8.61475132e-15 * T4 - 2.00529779e+04 * invT) * 0.0142671669686550; // species 106: TC4H9CO result += y[106] * - (+1.69864364e+01 + 9.70071820e-03 * T - 2.22238623e-06 * T2 + + (+1.79864364e+01 + 9.70071820e-03 * T - 2.22238623e-06 * T2 + 2.59649115e-10 * T3 - 1.20812914e-14 * T4 - 1.94463168e+04 * invT) * 0.0117472922491366; // species 113: JC8H16 result += y[113] * - (+2.50101527e+01 + 1.69851622e-02 * T - 3.84741503e-06 * T2 + + (+2.60101527e+01 + 1.69851622e-02 * T - 3.84741503e-06 * T2 + 4.46057035e-10 * T3 - 2.06424400e-14 * T4 - 2.65174535e+04 * invT) * 0.0089113851857133; } @@ -17266,110 +16388,110 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 43: C3H5-S result += y[43] * - (+3.28073350e-01 + 1.26553957e-02 * T - 5.05101463e-06 * T2 + + (+1.32807335e+00 + 1.26553957e-02 * T - 5.05101463e-06 * T2 + 1.18586391e-09 * T3 - 1.24933217e-13 * T4 + 3.07981100e+04 * invT) * 0.0243468945535997; // species 64: TC4H9O2H result += y[64] * - (-8.85494068e-01 + 3.35753927e-02 * T - 1.71859470e-05 * T2 + + (+1.14505932e-01 + 3.35753927e-02 * T - 1.71859470e-05 * T2 + 5.25640913e-09 * T3 - 7.12934048e-13 * T4 - 3.17928725e+04 * invT) * 0.0110960697720867; // species 71: IC4H6OH result += y[71] * - (-1.36628773e-01 + 2.34355641e-02 * T - 1.14526780e-05 * T2 + + (+8.63371227e-01 + 2.34355641e-02 * T - 1.14526780e-05 * T2 + 3.32577630e-09 * T3 - 4.27829950e-13 * T4 - 3.14948305e+03 * invT) * 0.0140648954275025; // species 84: CC5H9-B result += y[84] * - (-2.34298383e+00 + 2.70040934e-02 * T - 1.13085366e-05 * T2 + + (-1.34298383e+00 + 2.70040934e-02 * T - 1.13085366e-05 * T2 + 2.71008888e-09 * T3 - 2.82149374e-13 * T4 + 1.04932842e+04 * invT) * 0.0144661275623128; // species 98: YC7H15O2 result += y[98] * - (-1.17619423e+00 + 4.86283817e-02 * T - 2.36945261e-05 * T2 + + (-1.76194227e-01 + 4.86283817e-02 * T - 2.36945261e-05 * T2 + 7.01217415e-09 * T3 - 9.33755806e-13 * T4 - 2.46466146e+04 * invT) * 0.0076222417012843; // species 110: CC8H17 result += y[110] * - (-1.09731597e+00 + 4.46326862e-02 * T - 1.70957938e-05 * T2 + + (-9.73159697e-02 + 4.46326862e-02 * T - 1.70957938e-05 * T2 + 3.44101320e-09 * T3 - 2.55576792e-13 * T4 - 8.81147302e+03 * invT) * 0.0088320497421041; // species 121: AC8H16OOH-B result += y[121] * - (-3.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + + (-2.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - 1.76383455e+04 * invT) * 0.0068860090068998; // species 127: DC8H16OOH-B result += y[127] * - (-3.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + + (-2.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - 1.72357285e+04 * invT) * 0.0068860090068998; // species 140: IC3H7COC3H6-T result += y[140] * - (-1.66047923e+00 + 4.19215085e-02 * T - 1.93116315e-05 * T2 + + (-6.60479235e-01 + 4.19215085e-02 * T - 1.93116315e-05 * T2 + 5.25593535e-09 * T3 - 6.37920462e-13 * T4 - 2.21318078e+04 * invT) * 0.0088354833009366; } else { // species 43: C3H5-S result += y[43] * - (+6.88765879e+00 + 5.65062955e-03 * T - 1.28071043e-06 * T2 + + (+7.88765879e+00 + 5.65062955e-03 * T - 1.28071043e-06 * T2 + 1.48495669e-10 * T3 - 6.87134350e-15 * T4 + 2.83484913e+04 * invT) * 0.0243468945535997; // species 64: TC4H9O2H result += y[64] * - (+1.81617041e+01 + 1.04578625e-02 * T - 2.42448940e-06 * T2 + + (+1.91617041e+01 + 1.04578625e-02 * T - 2.42448940e-06 * T2 + 2.85452472e-10 * T3 - 1.33515427e-14 * T4 - 3.83201687e+04 * invT) * 0.0110960697720867; // species 71: IC4H6OH result += y[71] * - (+1.30310926e+01 + 7.76587705e-03 * T - 1.77584987e-06 * T2 + + (+1.40310926e+01 + 7.76587705e-03 * T - 1.77584987e-06 * T2 + 2.07196476e-10 * T3 - 9.63090514e-15 * T4 - 7.69378228e+03 * invT) * 0.0140648954275025; // species 84: CC5H9-B result += y[84] * - (+1.27488177e+01 + 1.06484334e-02 * T - 2.43889035e-06 * T2 + + (+1.37488177e+01 + 1.06484334e-02 * T - 2.43889035e-06 * T2 + 2.84819275e-10 * T3 - 1.32464578e-14 * T4 + 4.95421077e+03 * invT) * 0.0144661275623128; // species 98: YC7H15O2 result += y[98] * - (+2.53777368e+01 + 1.70497967e-02 * T - 3.92395160e-06 * T2 + + (+2.63777368e+01 + 1.70497967e-02 * T - 3.92395160e-06 * T2 + 4.59704500e-10 * T3 - 2.14266410e-14 * T4 - 3.39133584e+04 * invT) * 0.0076222417012843; // species 110: CC8H17 result += y[110] * - (+2.41497158e+01 + 1.85548422e-02 * T - 4.22848277e-06 * T2 + + (+2.51497158e+01 + 1.85548422e-02 * T - 4.22848277e-06 * T2 + 4.92183572e-10 * T3 - 2.28387788e-14 * T4 - 1.82761790e+04 * invT) * 0.0088320497421041; // species 121: AC8H16OOH-B result += y[121] * - (+3.15510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + + (+3.25510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - 2.95119890e+04 * invT) * 0.0068860090068998; // species 127: DC8H16OOH-B result += y[127] * - (+3.15510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + + (+3.25510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - 2.91093720e+04 * invT) * 0.0068860090068998; // species 140: IC3H7COC3H6-T result += y[140] * - (+2.20231691e+01 + 1.48896768e-02 * T - 3.43122443e-06 * T2 + + (+2.30231691e+01 + 1.48896768e-02 * T - 3.43122443e-06 * T2 + 4.02355962e-10 * T3 - 1.87666116e-14 * T4 - 3.05668554e+04 * invT) * 0.0088354833009366; } @@ -17379,38 +16501,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 45: C3H4-P result += y[45] * - (+2.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - + (+3.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + 2.14840800e+04 * invT) * 0.0249594409085237; // species 46: C3H4-A result += y[46] * - (+1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + (+2.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * 0.0249594409085237; // species 54: CH3CHCO result += y[54] * - (+4.83801190e-01 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + + (+1.48380119e+00 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - 1.15276540e+04 * invT) * 0.0178367579908676; } else { // species 45: C3H4-P result += y[45] * - (+8.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - + (+9.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + 1.86027700e+04 * invT) * 0.0249594409085237; // species 46: C3H4-A result += y[46] * - (+8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + (+9.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * 0.0249594409085237; // species 54: CH3CHCO result += y[54] * - (+9.02191230e+00 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + + (+1.00219123e+01 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - 1.42482738e+04 * invT) * 0.0178367579908676; } @@ -17420,50 +16542,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 51: C3H6OOH2-1O2 result += y[51] * - (+1.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + + (+2.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - 2.08829371e+04 * invT) * 0.0093383760564038; // species 56: IC4H9 result += y[56] * - (-1.22145784e+00 + 2.31878162e-02 * T - 9.60943067e-06 * T2 + + (-2.21457835e-01 + 2.31878162e-02 * T - 9.60943067e-06 * T2 + 2.40050161e-09 * T3 - 2.78042068e-13 * T4 + 6.76153637e+03 * invT) * 0.0175082288675678; // species 65: IC4H7O result += y[65] * - (+7.47006870e-01 + 2.03891718e-02 * T - 8.15834143e-06 * T2 + + (+1.74700687e+00 + 2.03891718e-02 * T - 8.15834143e-06 * T2 + 1.76625739e-09 * T3 - 1.50314118e-13 * T4 + 4.86979233e+03 * invT) * 0.0140648954275025; // species 77: TC3H6O2CHO result += y[77] * - (+1.17883383e+00 + 2.70797916e-02 * T - 1.27811962e-05 * T2 + + (+2.17883383e+00 + 2.70797916e-02 * T - 1.27811962e-05 * T2 + 3.45770260e-09 * T3 - 4.08380294e-13 * T4 - 2.27394154e+04 * invT) * 0.0096996032862256; } else { // species 51: C3H6OOH2-1O2 result += y[51] * - (+1.81759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + + (+1.91759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - 2.64412115e+04 * invT) * 0.0093383760564038; // species 56: IC4H9 result += y[56] * - (+1.11276930e+01 + 9.93447470e-03 * T - 2.28645668e-06 * T2 + + (+1.21276930e+01 + 9.93447470e-03 * T - 2.28645668e-06 * T2 + 2.67853820e-10 * T3 - 1.24836922e-14 * T4 + 2.11952051e+03 * invT) * 0.0175082288675678; // species 65: IC4H7O result += y[65] * - (+1.23457615e+01 + 8.06092940e-03 * T - 1.81458801e-06 * T2 + + (+1.33457615e+01 + 8.06092940e-03 * T - 1.81458801e-06 * T2 + 2.09549844e-10 * T3 - 9.67216560e-15 * T4 + 6.11443644e+02 * invT) * 0.0140648954275025; // species 77: TC3H6O2CHO result += y[77] * - (+1.75534443e+01 + 8.43871945e-03 * T - 1.96917655e-06 * T2 + + (+1.85534443e+01 + 8.43871945e-03 * T - 1.96917655e-06 * T2 + 2.32879521e-10 * T3 - 1.09269037e-14 * T4 - 2.85447191e+04 * invT) * 0.0096996032862256; } @@ -17473,14 +16595,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 55: SC4H9 result += y[55] * - (-1.50840014e-01 + 1.91042660e-02 * T - 4.98755990e-06 * T2 + + (+8.49159986e-01 + 1.91042660e-02 * T - 4.98755990e-06 * T2 + 5.11248028e-11 * T3 + 1.64850887e-13 * T4 + 6.38832956e+03 * invT) * 0.0175082288675678; } else { // species 55: SC4H9 result += y[55] * - (+1.06934304e+01 + 9.82011435e-03 * T - 2.21768839e-06 * T2 + + (+1.16934304e+01 + 9.82011435e-03 * T - 2.21768839e-06 * T2 + 2.56579737e-10 * T3 - 1.18565259e-14 * T4 + 1.96382429e+03 * invT) * 0.0175082288675678; } @@ -17490,26 +16612,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 57: TC4H9 result += y[57] * - (+2.04300181e+00 + 1.45638129e-02 * T - 1.33795595e-06 * T2 - + (+3.04300181e+00 + 1.45638129e-02 * T - 1.33795595e-06 * T2 - 1.22568494e-09 * T3 + 3.28029782e-13 * T4 + 4.04780980e+03 * invT) * 0.0175082288675678; // species 78: CH2CCH2OH result += y[78] * - (+1.88422544e+00 + 1.21214035e-02 * T - 3.80507560e-06 * T2 + + (+2.88422544e+00 + 1.21214035e-02 * T - 3.80507560e-06 * T2 + 4.29438335e-10 * T3 + 2.84354908e-14 * T4 + 1.17935615e+04 * invT) * 0.0175217269414073; } else { // species 57: TC4H9 result += y[57] * - (+9.58550830e+00 + 1.05946027e-02 * T - 2.43889453e-06 * T2 + + (+1.05855083e+01 + 1.05946027e-02 * T - 2.43889453e-06 * T2 + 2.85740433e-10 * T3 - 1.33179767e-14 * T4 + 3.18311189e+02 * invT) * 0.0175082288675678; // species 78: CH2CCH2OH result += y[78] * - (+8.70702027e+00 + 5.69863300e-03 * T - 1.25997987e-06 * T2 + + (+9.70702027e+00 + 5.69863300e-03 * T - 1.25997987e-06 * T2 + 1.43802319e-10 * T3 - 6.58458250e-15 * T4 + 9.13212884e+03 * invT) * 0.0175217269414073; } @@ -17519,50 +16641,50 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 66: IC3H7CHO result += y[66] * - (-1.27302138e+00 + 2.44848154e-02 * T - 1.04256683e-05 * T2 + + (-2.73021382e-01 + 2.44848154e-02 * T - 1.04256683e-05 * T2 + 2.50132363e-09 * T3 - 2.55024148e-13 * T4 - 2.76054737e+04 * invT) * 0.0138682790852483; // species 80: AC5H10 result += y[80] * - (-1.27663060e+00 + 2.76769640e-02 * T - 1.18166540e-05 * T2 + + (-2.76630603e-01 + 2.76769640e-02 * T - 1.18166540e-05 * T2 + 2.99067135e-09 * T3 - 3.39756484e-13 * T4 - 6.39547297e+03 * invT) * 0.0142582162971412; // species 83: AC5H9-C result += y[83] * - (-1.58005146e+00 + 2.68157419e-02 * T - 1.16431847e-05 * T2 + + (-5.80051463e-01 + 2.68157419e-02 * T - 1.16431847e-05 * T2 + 2.96621397e-09 * T3 - 3.35555052e-13 * T4 + 1.06267222e+04 * invT) * 0.0144661275623128; // species 97: YC7H13O-Y2 result += y[97] * - (-1.72710166e+00 + 4.43568192e-02 * T - 2.22161274e-05 * T2 + + (-7.27101657e-01 + 4.43568192e-02 * T - 2.22161274e-05 * T2 + 6.50365315e-09 * T3 - 8.25882514e-13 * T4 - 1.03333355e+04 * invT) * 0.0088354833009366; } else { // species 66: IC3H7CHO result += y[66] * - (+1.27501656e+01 + 9.15633610e-03 * T - 2.09524210e-06 * T2 + + (+1.37501656e+01 + 9.15633610e-03 * T - 2.09524210e-06 * T2 + 2.44562689e-10 * T3 - 1.13707731e-14 * T4 - 3.26936771e+04 * invT) * 0.0138682790852483; // species 80: AC5H10 result += y[80] * - (+1.35614087e+01 + 1.12685269e-02 * T - 2.56700020e-06 * T2 + + (+1.45614087e+01 + 1.12685269e-02 * T - 2.56700020e-06 * T2 + 2.98669675e-10 * T3 - 1.38540962e-14 * T4 - 1.18004520e+04 * invT) * 0.0142582162971412; // species 83: AC5H9-C result += y[83] * - (+1.31589519e+01 + 1.04238078e-02 * T - 2.37974312e-06 * T2 + + (+1.41589519e+01 + 1.04238078e-02 * T - 2.37974312e-06 * T2 + 2.77306708e-10 * T3 - 1.28773894e-14 * T4 + 5.29567020e+03 * invT) * 0.0144661275623128; // species 97: YC7H13O-Y2 result += y[97] * - (+2.34895570e+01 + 1.36249639e-02 * T - 3.02293336e-06 * T2 + + (+2.44895570e+01 + 1.36249639e-02 * T - 3.02293336e-06 * T2 + 3.45869692e-10 * T3 - 1.58659827e-14 * T4 - 1.87690928e+04 * invT) * 0.0088354833009366; } @@ -17572,26 +16694,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 68: IC4H8OOH-IO2 result += y[68] * - (+1.39424426e+00 + 3.38286275e-02 * T - 1.72361227e-05 * T2 + + (+2.39424426e+00 + 3.38286275e-02 * T - 1.72361227e-05 * T2 + 5.26990102e-09 * T3 - 7.19920746e-13 * T4 - 2.24787495e+04 * invT) * 0.0082568201334302; // species 81: BC5H10 result += y[81] * - (+2.02741470e-01 + 2.39436054e-02 * T - 8.27149220e-06 * T2 + + (+1.20274147e+00 + 2.39436054e-02 * T - 8.27149220e-06 * T2 + 1.43378589e-09 * T3 - 7.82533370e-14 * T4 - 8.15212335e+03 * invT) * 0.0142582162971412; } else { // species 68: IC4H8OOH-IO2 result += y[68] * - (+2.08969581e+01 + 1.04818937e-02 * T - 2.44888300e-06 * T2 + + (+2.18969581e+01 + 1.04818937e-02 * T - 2.44888300e-06 * T2 + 2.89816485e-10 * T3 - 1.36045083e-14 * T4 - 2.92664889e+04 * invT) * 0.0082568201334302; // species 81: BC5H10 result += y[81] * - (+1.29945443e+01 + 1.14723291e-02 * T - 2.60864718e-06 * T2 + + (+1.39945443e+01 + 1.14723291e-02 * T - 2.60864718e-06 * T2 + 3.03150575e-10 * T3 - 1.40503691e-14 * T4 - 1.31576943e+04 * invT) * 0.0142582162971412; } @@ -17601,26 +16723,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 70: IC4H7OH result += y[70] * - (+6.90998990e-01 + 2.13584446e-02 * T - 8.30938983e-06 * T2 + + (+1.69099899e+00 + 2.13584446e-02 * T - 8.30938983e-06 * T2 + 1.75240380e-09 * T3 - 1.44652566e-13 * T4 - 2.14512334e+04 * invT) * 0.0138682790852483; // species 92: YC7H15 result += y[92] * - (+3.08971060e-01 + 3.48068221e-02 * T - 1.10383352e-05 * T2 + + (+1.30897106e+00 + 3.48068221e-02 * T - 1.10383352e-05 * T2 + 1.45722064e-09 * T3 + 7.08854628e-15 * T4 - 5.78512513e+03 * invT) * 0.0100809500287307; } else { // species 70: IC4H7OH result += y[70] * - (+1.25043419e+01 + 8.93234840e-03 * T - 1.99768124e-06 * T2 + + (+1.35043419e+01 + 8.93234840e-03 * T - 1.99768124e-06 * T2 + 2.29679410e-10 * T3 - 1.05687060e-14 * T4 - 2.58255688e+04 * invT) * 0.0138682790852483; // species 92: YC7H15 result += y[92] * - (+1.94581471e+01 + 1.71538180e-02 * T - 3.93675450e-06 * T2 + + (+2.04581471e+01 + 1.71538180e-02 * T - 3.93675450e-06 * T2 + 4.60324028e-10 * T3 - 2.14267612e-14 * T4 - 1.34978774e+04 * invT) * 0.0100809500287307; } @@ -17630,62 +16752,62 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 72: IC3H5CHO result += y[72] * - (-3.72816207e-01 + 2.33390127e-02 * T - 1.24810210e-05 * T2 + + (+6.27183793e-01 + 2.33390127e-02 * T - 1.24810210e-05 * T2 + 3.95826355e-09 * T3 - 5.47904310e-13 * T4 - 1.57203117e+04 * invT) * 0.0142671669686550; // species 105: TC4H9CHO result += y[105] * - (-2.75588233e+00 + 3.44370608e-02 * T - 1.65720357e-05 * T2 + + (-1.75588233e+00 + 3.44370608e-02 * T - 1.65720357e-05 * T2 + 4.57304125e-09 * T3 - 5.44113868e-13 * T4 - 3.14740629e+04 * invT) * 0.0116098172614763; // species 107: IC8H18 result += y[107] * - (-5.20868893e+00 + 5.57202905e-02 * T - 2.63782194e-05 * T2 + + (-4.20868893e+00 + 5.57202905e-02 * T - 2.63782194e-05 * T2 + 7.31015605e-09 * T3 - 8.87486382e-13 * T4 - 2.99446875e+04 * invT) * 0.0087541144337839; // species 108: AC8H17 result += y[108] * - (-4.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + + (-3.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - 5.33514196e+03 * invT) * 0.0088320497421041; // species 111: DC8H17 result += y[111] * - (-4.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + + (-3.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - 5.73775897e+03 * invT) * 0.0088320497421041; } else { // species 72: IC3H5CHO result += y[72] * - (+1.26203958e+01 + 6.89585960e-03 * T - 1.57790039e-06 * T2 + + (+1.36203958e+01 + 6.89585960e-03 * T - 1.57790039e-06 * T2 + 1.84163806e-10 * T3 - 8.40195948e-15 * T4 - 2.00025274e+04 * invT) * 0.0142671669686550; // species 105: TC4H9CHO result += y[105] * - (+1.74056359e+01 + 1.07641212e-02 * T - 2.46218510e-06 * T2 + + (+1.84056359e+01 + 1.07641212e-02 * T - 2.46218510e-06 * T2 + 2.87354997e-10 * T3 - 1.33600749e-14 * T4 - 3.84092887e+04 * invT) * 0.0116098172614763; // species 107: IC8H18 result += y[107] * - (+2.61373590e+01 + 1.89502445e-02 * T - 4.31457860e-06 * T2 + + (+2.71373590e+01 + 1.89502445e-02 * T - 4.31457860e-06 * T2 + 5.01900930e-10 * T3 - 2.32801160e-14 * T4 - 4.07958177e+04 * invT) * 0.0087541144337839; // species 108: AC8H17 result += y[108] * - (+2.57069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + + (+2.67069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - 1.57229692e+04 * invT) * 0.0088320497421041; // species 111: DC8H17 result += y[111] * - (+2.57069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + + (+2.67069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - 1.61255862e+04 * invT) * 0.0088320497421041; } @@ -17695,110 +16817,110 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 74: TC3H6OCHO result += y[74] * - (-6.29169741e-01 + 2.69237831e-02 * T - 1.27492522e-05 * T2 + + (+3.70830259e-01 + 2.69237831e-02 * T - 1.27492522e-05 * T2 + 3.32205592e-09 * T3 - 3.58457460e-13 * T4 - 2.18391262e+04 * invT) * 0.0114813198925348; // species 112: IC8H16 result += y[112] * - (-3.79610447e+00 + 5.04180860e-02 * T - 2.37416884e-05 * T2 + + (-2.79610447e+00 + 5.04180860e-02 * T - 2.37416884e-05 * T2 + 6.51649560e-09 * T3 - 7.80063628e-13 * T4 - 1.64002496e+04 * invT) * 0.0089113851857133; // species 115: BC8H17O2 result += y[115] * - (-4.07002356e+00 + 6.13202190e-02 * T - 3.24067588e-05 * T2 + + (-3.07002356e+00 + 6.13202190e-02 * T - 3.24067588e-05 * T2 + 1.02281906e-08 * T3 - 1.41820509e-12 * T4 - 2.64014308e+04 * invT) * 0.0068860090068998; // species 116: CC8H17O2 result += y[116] * - (-2.80143766e+00 + 5.90152555e-02 * T - 3.03543655e-05 * T2 + + (-1.80143766e+00 + 5.90152555e-02 * T - 3.03543655e-05 * T2 + 9.33700902e-09 * T3 - 1.26799861e-12 * T4 - 2.68892049e+04 * invT) * 0.0068860090068998; // species 118: CC8H17O2H result += y[118] * - (-3.84505394e+00 + 6.36000140e-02 * T - 3.32341614e-05 * T2 + + (-2.84505394e+00 + 6.36000140e-02 * T - 3.32341614e-05 * T2 + 1.02278518e-08 * T3 - 1.37629970e-12 * T4 - 4.37253252e+04 * invT) * 0.0068385420228407; // species 120: AC8H16OOH-A result += y[120] * - (-2.84900727e+00 + 5.92351880e-02 * T - 2.99869709e-05 * T2 + + (-1.84900727e+00 + 5.92351880e-02 * T - 2.99869709e-05 * T2 + 8.90709185e-09 * T3 - 1.15948630e-12 * T4 - 1.64331259e+04 * invT) * 0.0068860090068998; // species 125: CC8H16OOH-A result += y[125] * - (-3.05751270e+00 + 6.12829010e-02 * T - 3.23681308e-05 * T2 + + (-2.05751270e+00 + 6.12829010e-02 * T - 3.23681308e-05 * T2 + 1.00511553e-08 * T3 - 1.36200590e-12 * T4 - 1.91154529e+04 * invT) * 0.0068860090068998; // species 136: IC8KETAB result += y[136] * - (-3.37786754e+00 + 6.24996370e-02 * T - 3.27016113e-05 * T2 + + (-2.37786754e+00 + 6.24996370e-02 * T - 3.27016113e-05 * T2 + 9.88933207e-09 * T3 - 1.29619491e-12 * T4 - 5.33254847e+04 * invT) * 0.0062416907491901; // species 141: TC4H9COC2H4S result += y[141] * - (-3.86500441e+00 + 4.72793701e-02 * T - 2.39460838e-05 * T2 + + (-2.86500441e+00 + 4.72793701e-02 * T - 2.39460838e-05 * T2 + 7.10239773e-09 * T3 - 9.21767976e-13 * T4 - 2.09863386e+04 * invT) * 0.0088354833009366; } else { // species 74: TC3H6OCHO result += y[74] * - (+1.60371287e+01 + 7.72003225e-03 * T - 1.76110962e-06 * T2 + + (+1.70371287e+01 + 7.72003225e-03 * T - 1.76110962e-06 * T2 + 2.05271337e-10 * T3 - 9.53796858e-15 * T4 - 2.75871941e+04 * invT) * 0.0114813198925348; // species 112: IC8H16 result += y[112] * - (+2.46756746e+01 + 1.70900999e-02 * T - 3.86676507e-06 * T2 + + (+2.56756746e+01 + 1.70900999e-02 * T - 3.86676507e-06 * T2 + 4.47988695e-10 * T3 - 2.07226004e-14 * T4 - 2.62458324e+04 * invT) * 0.0089113851857133; // species 115: BC8H17O2 result += y[115] * - (+2.99351615e+01 + 1.87051282e-02 * T - 4.30236567e-06 * T2 + + (+3.09351615e+01 + 1.87051282e-02 * T - 4.30236567e-06 * T2 + 5.03862125e-10 * T3 - 2.34797822e-14 * T4 - 3.77457753e+04 * invT) * 0.0068860090068998; // species 116: CC8H17O2 result += y[116] * - (+2.99721695e+01 + 1.86683041e-02 * T - 4.29080597e-06 * T2 + + (+3.09721695e+01 + 1.86683041e-02 * T - 4.29080597e-06 * T2 + 5.02268660e-10 * T3 - 2.33978144e-14 * T4 - 3.79648855e+04 * invT) * 0.0068860090068998; // species 118: CC8H17O2H result += y[118] * - (+3.24492663e+01 + 1.87380429e-02 * T - 4.31650963e-06 * T2 + + (+3.34492663e+01 + 1.87380429e-02 * T - 4.31650963e-06 * T2 + 5.06081795e-10 * T3 - 2.36027040e-14 * T4 - 5.58859437e+04 * invT) * 0.0068385420228407; // species 120: AC8H16OOH-A result += y[120] * - (+3.12733666e+01 + 1.80017957e-02 * T - 4.15282143e-06 * T2 + + (+3.22733666e+01 + 1.80017957e-02 * T - 4.15282143e-06 * T2 + 4.87355640e-10 * T3 - 2.27444838e-14 * T4 - 2.80443391e+04 * invT) * 0.0068860090068998; // species 125: CC8H16OOH-A result += y[125] * - (+3.20252762e+01 + 1.76720926e-02 * T - 4.07545717e-06 * T2 + + (+3.30252762e+01 + 1.76720926e-02 * T - 4.07545717e-06 * T2 + 4.78177368e-10 * T3 - 2.23130034e-14 * T4 - 3.08189254e+04 * invT) * 0.0068860090068998; // species 136: IC8KETAB result += y[136] * - (+3.37134000e+01 + 1.70972612e-02 * T - 3.96509063e-06 * T2 + + (+3.47134000e+01 + 1.70972612e-02 * T - 3.96509063e-06 * T2 + 4.67013740e-10 * T3 - 2.18511756e-14 * T4 - 6.57745821e+04 * invT) * 0.0062416907491901; // species 141: TC4H9COC2H4S result += y[141] * - (+2.34311775e+01 + 1.42802379e-02 * T - 3.28997022e-06 * T2 + + (+2.44311775e+01 + 1.42802379e-02 * T - 3.28997022e-06 * T2 + 3.85768892e-10 * T3 - 1.79932354e-14 * T4 - 3.02612030e+04 * invT) * 0.0088354833009366; } @@ -17808,74 +16930,74 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 76: IC4H7OOH result += y[76] * - (+1.99117402e+00 + 2.51674639e-02 * T - 1.18760020e-05 * T2 + + (+2.99117402e+00 + 2.51674639e-02 * T - 1.18760020e-05 * T2 + 3.34880385e-09 * T3 - 4.22106818e-13 * T4 - 1.51095046e+04 * invT) * 0.0113499648151091; // species 93: XC7H14 result += y[93] * - (-2.33081497e+00 + 4.10541176e-02 * T - 1.83041101e-05 * T2 + + (-1.33081497e+00 + 4.10541176e-02 * T - 1.83041101e-05 * T2 + 4.85712370e-09 * T3 - 5.77773084e-13 * T4 - 1.32021384e+04 * invT) * 0.0101844402122437; // species 94: YC7H14 result += y[94] * - (-1.84223265e+00 + 3.94899149e-02 * T - 1.68191492e-05 * T2 + + (-8.42232649e-01 + 3.94899149e-02 * T - 1.68191492e-05 * T2 + 4.22335120e-09 * T3 - 4.74403974e-13 * T4 - 1.45971538e+04 * invT) * 0.0101844402122437; // species 95: XC7H13-Z result += y[95] * - (-2.64635315e+00 + 4.02254975e-02 * T - 1.81630484e-05 * T2 + + (-1.64635315e+00 + 4.02254975e-02 * T - 1.81630484e-05 * T2 + 4.84751925e-09 * T3 - 5.76164764e-13 * T4 + 3.80138821e+03 * invT) * 0.0102900772784804; // species 103: NEOC5H11O2 result += y[103] * - (-1.39177552e+00 + 3.76150014e-02 * T - 1.88595848e-05 * T2 + + (-3.91775516e-01 + 3.76150014e-02 * T - 1.88595848e-05 * T2 + 5.66812140e-09 * T3 - 7.56890740e-13 * T4 - 1.60564398e+04 * invT) * 0.0096954654308180; // species 134: CC8H16OOH-AO2 result += y[134] * - (-1.68458304e+00 + 6.57139565e-02 * T - 3.55294623e-05 * T2 + + (-6.84583036e-01 + 6.57139565e-02 * T - 3.55294623e-05 * T2 + 1.13617970e-08 * T3 - 1.58826158e-12 * T4 - 3.75095420e+04 * invT) * 0.0056427039837490; } else { // species 76: IC4H7OOH result += y[76] * - (+1.59234564e+01 + 8.91983845e-03 * T - 2.04757760e-06 * T2 + + (+1.69234564e+01 + 8.91983845e-03 * T - 2.04757760e-06 * T2 + 2.39473757e-10 * T3 - 1.11487661e-14 * T4 - 2.00040686e+04 * invT) * 0.0113499648151091; // species 93: XC7H14 result += y[93] * - (+2.00164030e+01 + 1.57607298e-02 * T - 3.60246490e-06 * T2 + + (+2.10164030e+01 + 1.57607298e-02 * T - 3.60246490e-06 * T2 + 4.20100477e-10 * T3 - 1.95178463e-14 * T4 - 2.12117050e+04 * invT) * 0.0101844402122437; // species 94: YC7H14 result += y[94] * - (+1.95074323e+01 + 1.59822083e-02 * T - 3.65395927e-06 * T2 + + (+2.05074323e+01 + 1.59822083e-02 * T - 3.65395927e-06 * T2 + 4.26159340e-10 * T3 - 1.98007224e-14 * T4 - 2.23945609e+04 * invT) * 0.0101844402122437; // species 95: XC7H13-Z result += y[95] * - (+1.96194069e+01 + 1.49139895e-02 * T - 3.41478947e-06 * T2 + + (+2.06194069e+01 + 1.49139895e-02 * T - 3.41478947e-06 * T2 + 3.98692317e-10 * T3 - 1.85391608e-14 * T4 - 4.13779765e+03 * invT) * 0.0102900772784804; // species 103: NEOC5H11O2 result += y[103] * - (+1.95483317e+01 + 1.23152325e-02 * T - 2.83639596e-06 * T2 + + (+2.05483317e+01 + 1.23152325e-02 * T - 2.83639596e-06 * T2 + 3.32472810e-10 * T3 - 1.55026336e-14 * T4 - 2.32426335e+04 * invT) * 0.0096954654308180; // species 134: CC8H16OOH-AO2 result += y[134] * - (+3.58128611e+01 + 1.85651416e-02 * T - 4.30554307e-06 * T2 + + (+3.68128611e+01 + 1.85651416e-02 * T - 4.30554307e-06 * T2 + 5.07058687e-10 * T3 - 2.37216690e-14 * T4 - 4.99876829e+04 * invT) * 0.0056427039837490; } @@ -17885,14 +17007,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 87: CH3CHCHO result += y[87] * - (-3.72811212e+00 + 1.90177241e-02 * T - 6.55940440e-06 * T2 + + (-2.72811212e+00 + 1.90177241e-02 * T - 6.55940440e-06 * T2 + 1.27388642e-09 * T3 - 1.45757818e-13 * T4 - 3.51122739e+03 * invT) * 0.0175217269414073; } else { // species 87: CH3CHCHO result += y[87] * - (+7.27772090e+00 + 9.78435940e-03 * T - 2.82525030e-06 * T2 + + (+8.27772090e+00 + 9.78435940e-03 * T - 2.82525030e-06 * T2 + 3.83124320e-10 * T3 - 1.97288308e-14 * T4 - 8.34456062e+03 * invT) * 0.0175217269414073; } @@ -17902,38 +17024,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 100: ACC6H9-A result += y[100] * - (-2.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + + (-1.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + 2.10506573e+04 * invT) * 0.0123246814069856; // species 101: ACC6H9-D result += y[101] * - (-2.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + + (-1.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + 2.10506573e+04 * invT) * 0.0123246814069856; // species 119: CC8H17O result += y[119] * - (-4.83187637e+00 + 5.92907770e-02 * T - 3.06963249e-05 * T2 + + (-3.83187637e+00 + 5.92907770e-02 * T - 3.06963249e-05 * T2 + 9.35788083e-09 * T3 - 1.24344684e-12 * T4 - 2.54590182e+04 * invT) * 0.0077385604729808; } else { // species 100: ACC6H9-A result += y[100] * - (+1.65340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + + (+1.75340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + 1.49755134e+04 * invT) * 0.0123246814069856; // species 101: ACC6H9-D result += y[101] * - (+1.65340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + + (+1.75340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + 1.49755134e+04 * invT) * 0.0123246814069856; // species 119: CC8H17O result += y[119] * - (+2.84459429e+01 + 1.79708215e-02 * T - 4.08957880e-06 * T2 + + (+2.94459429e+01 + 1.79708215e-02 * T - 4.08957880e-06 * T2 + 4.75583983e-10 * T3 - 2.20551350e-14 * T4 - 3.65164717e+04 * invT) * 0.0077385604729808; } @@ -17943,14 +17065,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 102: NEOC5H11 result += y[102] * - (+2.39222761e+00 + 1.77034544e-02 * T + 4.00066933e-06 * T2 - + (+3.39222761e+00 + 1.77034544e-02 * T + 4.00066933e-06 * T2 - 5.85281587e-09 * T3 + 1.35999187e-12 * T4 + 1.81088321e+03 * invT) * 0.0140561966743039; } else { // species 102: NEOC5H11 result += y[102] * - (+1.93101659e+01 + 1.07323349e-02 * T - 2.57375254e-06 * T2 + + (+2.03101659e+01 + 1.07323349e-02 * T - 2.57375254e-06 * T2 + 3.09956705e-10 * T3 - 1.47281513e-14 * T4 - 6.45138607e+03 * invT) * 0.0140561966743039; } @@ -17960,26 +17082,26 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 128: IC8ETERAB result += y[128] * - (-8.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + + (-7.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - 2.88197649e+04 * invT) * 0.0077993994462426; // species 130: IC8ETERBD result += y[130] * - (-8.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + + (-7.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - 2.88197649e+04 * invT) * 0.0077993994462426; } else { // species 128: IC8ETERAB result += y[128] * - (+2.66798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + + (+2.76798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - 4.05912134e+04 * invT) * 0.0077993994462426; // species 130: IC8ETERBD result += y[130] * - (+2.66798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + + (+2.76798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - 4.05912134e+04 * invT) * 0.0077993994462426; } @@ -17989,28896 +17111,29774 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 129: IC8ETERAC result += y[129] * - (-1.05918728e+01 + 6.41182385e-02 * T - 3.34421613e-05 * T2 + + (-9.59187284e+00 + 6.41182385e-02 * T - 3.34421613e-05 * T2 + 1.00971239e-08 * T3 - 1.31466745e-12 * T4 - 4.05657072e+04 * invT) * 0.0077993994462426; } else { // species 129: IC8ETERAC result += y[129] * - (+2.64247596e+01 + 1.81961085e-02 * T - 4.14305077e-06 * T2 + + (+2.74247596e+01 + 1.81961085e-02 * T - 4.14305077e-06 * T2 + 4.82038208e-10 * T3 - 2.23636910e-14 * T4 - 5.27913842e+04 * invT) * 0.0077993994462426; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[143]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[143]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 143; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - sbml = result * 8.31446261815324e+07; + ubml = result * RT; } -// get mixture entropy in mass units +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[143]; // temporary storage - amrex::Real x[143]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; - // Compute inverse of mean molecular wt first - for (int i = 0; i < 143; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (1.008000 * YOW); - x[1] = y[1] / (2.016000 * YOW); - x[2] = y[2] / (15.999000 * YOW); - x[3] = y[3] / (31.998000 * YOW); - x[4] = y[4] / (17.007000 * YOW); - x[5] = y[5] / (18.015000 * YOW); - x[6] = y[6] / (33.006000 * YOW); - x[7] = y[7] / (34.014000 * YOW); - x[8] = y[8] / (28.010000 * YOW); - x[9] = y[9] / (44.009000 * YOW); - x[10] = y[10] / (30.026000 * YOW); - x[11] = y[11] / (29.018000 * YOW); - x[12] = y[12] / (62.024000 * YOW); - x[13] = y[13] / (61.016000 * YOW); - x[14] = y[14] / (45.017000 * YOW); - x[15] = y[15] / (31.034000 * YOW); - x[16] = y[16] / (31.034000 * YOW); - x[17] = y[17] / (48.041000 * YOW); - x[18] = y[18] / (47.033000 * YOW); - x[19] = y[19] / (16.043000 * YOW); - x[20] = y[20] / (15.035000 * YOW); - x[21] = y[21] / (14.027000 * YOW); - x[22] = y[22] / (14.027000 * YOW); - x[23] = y[23] / (30.070000 * YOW); - x[24] = y[24] / (29.062000 * YOW); - x[25] = y[25] / (28.054000 * YOW); - x[26] = y[26] / (27.046000 * YOW); - x[27] = y[27] / (26.038000 * YOW); - x[28] = y[28] / (44.053000 * YOW); - x[29] = y[29] / (43.045000 * YOW); - x[30] = y[30] / (42.037000 * YOW); - x[31] = y[31] / (41.029000 * YOW); - x[32] = y[32] / (45.061000 * YOW); - x[33] = y[33] / (61.060000 * YOW); - x[34] = y[34] / (43.045000 * YOW); - x[35] = y[35] / (58.080000 * YOW); - x[36] = y[36] / (57.072000 * YOW); - x[37] = y[37] / (56.064000 * YOW); - x[38] = y[38] / (55.056000 * YOW); - x[39] = y[39] / (57.072000 * YOW); - x[40] = y[40] / (43.089000 * YOW); - x[41] = y[41] / (42.081000 * YOW); - x[42] = y[42] / (41.073000 * YOW); - x[43] = y[43] / (41.073000 * YOW); - x[44] = y[44] / (41.073000 * YOW); - x[45] = y[45] / (40.065000 * YOW); - x[46] = y[46] / (40.065000 * YOW); - x[47] = y[47] / (39.057000 * YOW); - x[48] = y[48] / (38.049000 * YOW); - x[49] = y[49] / (57.072000 * YOW); - x[50] = y[50] / (75.087000 * YOW); - x[51] = y[51] / (107.085000 * YOW); - x[52] = y[52] / (75.087000 * YOW); - x[53] = y[53] / (90.078000 * YOW); - x[54] = y[54] / (56.064000 * YOW); - x[55] = y[55] / (57.116000 * YOW); - x[56] = y[56] / (57.116000 * YOW); - x[57] = y[57] / (57.116000 * YOW); - x[58] = y[58] / (56.108000 * YOW); - x[59] = y[59] / (55.100000 * YOW); - x[60] = y[60] / (89.114000 * YOW); - x[61] = y[61] / (89.114000 * YOW); - x[62] = y[62] / (89.114000 * YOW); - x[63] = y[63] / (73.115000 * YOW); - x[64] = y[64] / (90.122000 * YOW); - x[65] = y[65] / (71.099000 * YOW); - x[66] = y[66] / (72.107000 * YOW); - x[67] = y[67] / (71.099000 * YOW); - x[68] = y[68] / (121.112000 * YOW); - x[69] = y[69] / (104.105000 * YOW); - x[70] = y[70] / (72.107000 * YOW); - x[71] = y[71] / (71.099000 * YOW); - x[72] = y[72] / (70.091000 * YOW); - x[73] = y[73] / (69.083000 * YOW); - x[74] = y[74] / (87.098000 * YOW); - x[75] = y[75] / (70.091000 * YOW); - x[76] = y[76] / (88.106000 * YOW); - x[77] = y[77] / (103.097000 * YOW); - x[78] = y[78] / (57.072000 * YOW); - x[79] = y[79] / (71.143000 * YOW); - x[80] = y[80] / (70.135000 * YOW); - x[81] = y[81] / (70.135000 * YOW); - x[82] = y[82] / (70.135000 * YOW); - x[83] = y[83] / (69.127000 * YOW); - x[84] = y[84] / (69.127000 * YOW); - x[85] = y[85] / (85.126000 * YOW); - x[86] = y[86] / (85.126000 * YOW); - x[87] = y[87] / (57.072000 * YOW); - x[88] = y[88] / (84.162000 * YOW); - x[89] = y[89] / (84.162000 * YOW); - x[90] = y[90] / (70.135000 * YOW); - x[91] = y[91] / (55.100000 * YOW); - x[92] = y[92] / (99.197000 * YOW); - x[93] = y[93] / (98.189000 * YOW); - x[94] = y[94] / (98.189000 * YOW); - x[95] = y[95] / (97.181000 * YOW); - x[96] = y[96] / (97.181000 * YOW); - x[97] = y[97] / (113.180000 * YOW); - x[98] = y[98] / (131.195000 * YOW); - x[99] = y[99] / (82.146000 * YOW); - x[100] = y[100] / (81.138000 * YOW); - x[101] = y[101] / (81.138000 * YOW); - x[102] = y[102] / (71.143000 * YOW); - x[103] = y[103] / (103.141000 * YOW); - x[104] = y[104] / (103.141000 * YOW); - x[105] = y[105] / (86.134000 * YOW); - x[106] = y[106] / (85.126000 * YOW); - x[107] = y[107] / (114.232000 * YOW); - x[108] = y[108] / (113.224000 * YOW); - x[109] = y[109] / (113.224000 * YOW); - x[110] = y[110] / (113.224000 * YOW); - x[111] = y[111] / (113.224000 * YOW); - x[112] = y[112] / (112.216000 * YOW); - x[113] = y[113] / (112.216000 * YOW); - x[114] = y[114] / (145.222000 * YOW); - x[115] = y[115] / (145.222000 * YOW); - x[116] = y[116] / (145.222000 * YOW); - x[117] = y[117] / (145.222000 * YOW); - x[118] = y[118] / (146.230000 * YOW); - x[119] = y[119] / (129.223000 * YOW); - x[120] = y[120] / (145.222000 * YOW); - x[121] = y[121] / (145.222000 * YOW); - x[122] = y[122] / (145.222000 * YOW); - x[123] = y[123] / (145.222000 * YOW); - x[124] = y[124] / (145.222000 * YOW); - x[125] = y[125] / (145.222000 * YOW); - x[126] = y[126] / (145.222000 * YOW); - x[127] = y[127] / (145.222000 * YOW); - x[128] = y[128] / (128.215000 * YOW); - x[129] = y[129] / (128.215000 * YOW); - x[130] = y[130] / (128.215000 * YOW); - x[131] = y[131] / (177.220000 * YOW); - x[132] = y[132] / (177.220000 * YOW); - x[133] = y[133] / (177.220000 * YOW); - x[134] = y[134] / (177.220000 * YOW); - x[135] = y[135] / (177.220000 * YOW); - x[136] = y[136] / (160.213000 * YOW); - x[137] = y[137] / (160.213000 * YOW); - x[138] = y[138] / (160.213000 * YOW); - x[139] = y[139] / (160.213000 * YOW); - x[140] = y[140] / (113.180000 * YOW); - x[141] = y[141] / (113.180000 * YOW); - x[142] = y[142] / (28.014000 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 143; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + // species with no change at a midpoint T + // species 0: H + result += + y[0] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 + 2.54716300e+04 * invT) * + 0.9920634920634921; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H2 + result += + y[1] * + (+2.29812400e+00 + 4.12472100e-04 * T - 2.71433833e-07 * T2 - + 2.36885850e-11 * T3 + 8.26974400e-14 * T4 - 1.01252100e+03 * invT) * + 0.4960317460317460; + // species 2: O + result += + y[2] * + (+1.94642900e+00 - 8.19083000e-04 * T + 8.07010667e-07 * T2 - + 4.00710750e-10 * T3 + 7.78139200e-14 * T4 + 2.91476400e+04 * invT) * + 0.0625039064941559; + // species 3: O2 + result += + y[3] * + (+2.21293600e+00 + 5.63743000e-04 * T - 1.91871667e-07 * T2 + + 3.28469250e-10 * T3 - 1.75371080e-13 * T4 - 1.00524900e+03 * invT) * + 0.0312519532470779; + // species 5: H2O + result += + y[5] * + (+2.38684200e+00 + 1.73749100e-03 * T - 2.11823200e-06 * T2 + + 1.74214525e-09 * T3 - 5.01317600e-13 * T4 - 3.02081100e+04 * invT) * + 0.0555092978073827; + // species 6: HO2 + result += + y[6] * + (+3.30179801e+00 - 2.37456025e-03 * T + 7.05276303e-06 * T2 - + 6.06909735e-09 * T3 + 1.85845025e-12 * T4 + 2.94808040e+02 * invT) * + 0.0302975216627280; + // species 7: H2O2 + result += + y[7] * + (+2.38875400e+00 + 3.28461300e-03 * T - 4.95004333e-08 * T2 - + 1.15645150e-09 * T3 + 4.94303000e-13 * T4 - 1.76631500e+04 * invT) * + 0.0293996589639560; + // species 21: CH2 + result += + y[21] * + (+2.76223700e+00 + 5.79909500e-04 * T + 8.29861667e-08 * T2 + + 2.20020900e-10 * T3 - 1.46648700e-13 * T4 + 4.53679100e+04 * invT) * + 0.0712910814857061; + // species 22: CH2(S) + result += + y[22] * + (+2.97126500e+00 - 8.49544500e-05 * T + 3.41789667e-07 * T2 + + 6.23137750e-10 * T3 - 3.96253200e-13 * T4 + 4.98936800e+04 * invT) * + 0.0712910814857061; + // species 30: CH2CO + result += + y[30] * + (+1.97497100e+00 + 6.05935500e-03 * T - 7.81682000e-07 * T2 - + 1.61667125e-09 * T3 + 7.81129800e-13 * T4 - 7.63263700e+03 * invT) * + 0.0237885672145967; + // species 31: HCCO + result += + y[31] * + (+4.04796500e+00 + 2.22673900e-03 * T + 7.56094333e-08 * T2 - + 3.70523750e-10 * T3 + 4.50148400e-14 * T4 + 1.96589200e+04 * invT) * + 0.0243730044602598; + // species 47: C3H3 + result += + y[47] * + (+3.75420000e+00 + 5.54014000e-03 * T + 9.31107667e-08 * T2 - + 1.36980300e-09 * T3 + 3.89925800e-13 * T4 + 3.98888300e+04 * invT) * + 0.0256036049875823; + // species 48: C3H2 + result += + y[48] * + (+2.16671400e+00 + 1.24128600e-02 * T - 1.53054567e-05 * T2 + + 1.06700475e-08 * T3 - 2.96430400e-12 * T4 + 6.35042100e+04 * invT) * + 0.0262818996557071; + // species 142: N2 + result += + y[142] * + (+2.29867700e+00 + 7.04120000e-04 * T - 1.32107400e-06 * T2 + + 1.41037875e-09 * T3 - 4.88971000e-13 * T4 - 1.02090000e+03 * invT) * + 0.0356964374955379; + } else { + // species 1: H2 + result += + y[1] * + (+1.99142300e+00 + 3.50032200e-04 * T - 1.87794300e-08 * T2 - + 2.30789450e-12 * T3 + 3.16550400e-16 * T4 - 8.35034000e+02 * invT) * + 0.4960317460317460; + // species 2: O + result += + y[2] * + (+1.54206000e+00 - 1.37753100e-05 * T - 1.03426767e-09 * T2 + + 1.13776675e-12 * T3 - 8.73610400e-17 * T4 + 2.92308000e+04 * invT) * + 0.0625039064941559; + // species 3: O2 + result += + y[3] * + (+2.69757800e+00 + 3.06759850e-04 * T - 4.19614000e-08 * T2 + + 4.43820250e-12 * T3 - 2.27287000e-16 * T4 - 1.23393000e+03 * invT) * + 0.0312519532470779; + // species 5: H2O + result += + y[5] * + (+1.67214600e+00 + 1.52814650e-03 * T - 2.91008667e-07 * T2 + + 3.00249000e-11 * T3 - 1.27832360e-15 * T4 - 2.98992100e+04 * invT) * + 0.0555092978073827; + // species 6: HO2 + result += + y[6] * + (+3.01721090e+00 + 1.11991006e-03 * T - 2.11219383e-07 * T2 + + 2.85615925e-11 * T3 - 2.15817070e-15 * T4 + 1.11856713e+02 * invT) * + 0.0302975216627280; + // species 7: H2O2 + result += + y[7] * + (+3.57316700e+00 + 2.16806800e-03 * T - 4.91563000e-07 * T2 + + 5.87226000e-11 * T3 - 2.86330800e-15 * T4 - 1.80069600e+04 * invT) * + 0.0293996589639560; + // species 21: CH2 + result += + y[21] * + (+2.63640800e+00 + 9.66528500e-04 * T - 5.62338667e-08 * T2 - + 2.52474750e-11 * T3 + 3.61651200e-15 * T4 + 4.53413400e+04 * invT) * + 0.0712910814857061; + // species 22: CH2(S) + result += + y[22] * + (+2.55288900e+00 + 1.03339400e-03 * T - 6.38038667e-08 * T2 - + 2.76168250e-11 * T3 + 4.04270000e-15 * T4 + 4.98497500e+04 * invT) * + 0.0712910814857061; + // species 30: CH2CO + result += + y[30] * + (+5.03881700e+00 + 2.90242000e-03 * T - 6.40318000e-07 * T2 + + 6.98621250e-11 * T3 - 2.91773600e-15 * T4 - 8.58340200e+03 * invT) * + 0.0237885672145967; + // species 31: HCCO + result += + y[31] * + (+5.75807300e+00 + 1.00020000e-03 * T - 6.75869000e-08 * T2 - + 2.60283000e-11 * T3 + 3.93033000e-15 * T4 + 1.90151300e+04 * invT) * + 0.0243730044602598; + // species 47: C3H3 + result += + y[47] * + (+7.83104700e+00 + 2.17859750e-03 * T - 1.36968900e-07 * T2 - + 5.92180750e-11 * T3 + 8.75304000e-15 * T4 + 3.84742000e+04 * invT) * + 0.0256036049875823; + // species 48: C3H2 + result += + y[48] * + (+6.67098100e+00 + 1.37437450e-03 * T - 1.45698100e-07 * T2 - + 1.61389975e-11 * T3 + 3.32777400e-15 * T4 + 6.25972200e+04 * invT) * + 0.0262818996557071; + // species 142: N2 + result += + y[142] * + (+1.92664000e+00 + 7.43988500e-04 * T - 1.89492033e-07 * T2 + + 2.52426000e-11 * T3 - 1.35067020e-15 * T4 - 9.22797700e+02 * invT) * + 0.0356964374955379; } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; -} -// get temperature given internal energy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; + // species with midpoint at T=1710 kelvin + if (T < 1710) { + // species 4: OH + result += + y[4] * + (+2.41896226e+00 + 1.59627901e-04 * T - 1.02764239e-07 * T2 + + 9.11018735e-11 * T3 - 2.00390958e-14 * T4 + 3.45264448e+03 * invT) * + 0.0587993179279120; + } else { + // species 4: OH + result += + y[4] * + (+1.85376040e+00 + 5.14971670e-04 * T - 7.75554923e-08 * T2 + + 4.84376760e-12 * T3 - 6.31519694e-17 * T4 + 3.69949720e+03 * invT) * + 0.0587993179279120; } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; + + // species with midpoint at T=1429 kelvin + if (T < 1429) { + // species 8: CO + result += + y[8] * + (+2.19036352e+00 + 4.47209986e-04 * T - 1.08309188e-08 * T2 - + 2.61499918e-11 * T3 + 4.83931386e-15 * T4 - 1.42869054e+04 * invT) * + 0.0357015351660121; + } else { + // species 8: CO + result += + y[8] * + (+2.11216890e+00 + 5.79741415e-04 * T - 1.12826787e-07 * T2 + + 1.10350775e-11 * T3 - 4.25724456e-16 * T4 - 1.42718539e+04 * invT) * + 0.0357015351660121; } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 9: CO2 + result += + y[9] * + (+1.57930490e+00 + 4.12342493e-03 * T - 2.14238682e-06 * T2 + + 6.36592560e-10 * T3 - 8.24060886e-14 * T4 - 4.84162830e+04 * invT) * + 0.0227226249176305; + // species 49: C3H5O + result += + y[49] * + (+1.98225820e-01 + 1.52789918e-02 * T - 6.02100920e-06 * T2 + + 1.21537508e-09 * T3 - 8.39709124e-14 * T4 + 9.58217784e+03 * invT) * + 0.0175217269414073; + } else { + // species 9: CO2 + result += + y[9] * + (+4.18953018e+00 + 1.03003238e-03 * T - 2.44525108e-07 * T2 + + 2.92510935e-11 * T3 - 1.38345843e-15 * T4 - 4.93178953e+04 * invT) * + 0.0227226249176305; + // species 49: C3H5O + result += + y[49] * + (+9.25517520e+00 + 5.74918600e-03 * T - 1.28215220e-06 * T2 + + 1.47227587e-10 * T3 - 6.77115846e-15 * T4 + 6.26560810e+03 * invT) * + 0.0175217269414073; } - for (int i = 0; i < maxiter; ++i) { - CKUBMS(t1, y, e1); - CKCVBS(t1, y, cv); - dt = (e - e1) / cv; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; + + // species with midpoint at T=1486 kelvin + if (T < 1486) { + // species 10: CH2O + result += + y[10] * + (+2.00754197e+00 + 1.52364748e-03 * T + 1.75036415e-06 * T2 - + 1.28004820e-09 * T3 + 2.54267590e-13 * T4 - 1.41188397e+04 * invT) * + 0.0333044694598015; + } else { + // species 10: CH2O + result += + y[10] * + (+3.02068394e+00 + 2.54951708e-03 * T - 5.88101600e-07 * T2 + + 6.90064697e-11 * T3 - 3.21996084e-15 * T4 - 1.49287258e+04 * invT) * + 0.0333044694598015; } - t = t1; - ierr = 0; -} -// get temperature given enthalpy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_HY( - const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real h1, hmin, hmax, cp, t1, dt; - CKHBMS(tmin, y, hmin); - CKHBMS(tmax, y, hmax); - if (h < hmin) { - // Linear Extrapolation below tmin - CKCPBS(tmin, y, cp); - t = tmin - (hmin - h) / cp; - ierr = 1; - return; + // species with midpoint at T=1690 kelvin + if (T < 1690) { + // species 11: HCO + result += + y[11] * + (+2.81049965e+00 + 4.06634912e-04 * T + 1.04388234e-06 * T2 - + 5.98695670e-10 * T3 + 1.01378911e-13 * T4 + 4.03859901e+03 * invT) * + 0.0344613688055690; + // species 14: OCHO + result += + y[14] * + (+3.52134520e-01 + 7.50410020e-03 * T - 3.66320470e-06 * T2 + + 9.34199600e-10 * T3 - 9.62028996e-14 * T4 - 2.02253647e+04 * invT) * + 0.0222138303307639; + } else { + // species 11: HCO + result += + y[11] * + (+2.44148164e+00 + 1.76078859e-03 * T - 4.13787060e-07 * T2 + + 4.93321610e-11 * T3 - 2.33077232e-15 * T4 + 3.97409684e+03 * invT) * + 0.0344613688055690; + // species 14: OCHO + result += + y[14] * + (+5.12628782e+00 + 1.87801466e-03 * T - 4.73367840e-07 * T2 + + 5.91073000e-11 * T3 - 2.88335302e-15 * T4 - 2.17698466e+04 * invT) * + 0.0222138303307639; } - if (h > hmax) { - // Linear Extrapolation above tmax - CKCPBS(tmax, y, cp); - t = tmax - (hmax - h) / cp; - ierr = 1; - return; + + // species with midpoint at T=1378 kelvin + if (T < 1378) { + // species 12: HO2CHO + result += + y[12] * + (+1.42464726e+00 + 1.09853190e-02 * T - 5.62351820e-06 * T2 + + 1.56403049e-09 * T3 - 1.82329169e-13 * T4 - 3.54828006e+04 * invT) * + 0.0161227911776087; + // species 79: BC5H11 + result += + y[79] * + (+1.35820469e+00 + 2.15377222e-02 * T - 4.76718297e-06 * T2 - + 2.61029257e-10 * T3 + 2.12209318e-13 * T4 + 1.20929341e+03 * invT) * + 0.0140561966743039; + } else { + // species 12: HO2CHO + result += + y[12] * + (+8.87503878e+00 + 2.32331854e-03 * T - 5.57435073e-07 * T2 + + 6.71561032e-11 * T3 - 3.19190464e-15 * T4 - 3.80502496e+04 * invT) * + 0.0161227911776087; + // species 79: BC5H11 + result += + y[79] * + (+1.28978149e+01 + 1.27481954e-02 * T - 2.92710719e-06 * T2 + + 3.42361227e-10 * T3 - 1.59385804e-14 * T4 - 3.85892889e+03 * invT) * + 0.0140561966743039; } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + + // species with midpoint at T=1368 kelvin + if (T < 1368) { + // species 13: O2CHO + result += + y[13] * + (+2.96059309e+00 + 5.30011395e-03 * T - 1.75237784e-06 * T2 + + 2.54291815e-10 * T3 - 5.74975204e-15 * T4 - 1.73599383e+04 * invT) * + 0.0163891438311263; + } else { + // species 13: O2CHO + result += + y[13] * + (+6.24075139e+00 + 2.31656476e-03 * T - 5.45646650e-07 * T2 + + 6.49266732e-11 * T3 - 3.05929398e-15 * T4 - 1.87027618e+04 * invT) * + 0.0163891438311263; } - for (int i = 0; i < maxiter; ++i) { - CKHBMS(t1, y, h1); - CKCPBS(t1, y, cp); - dt = (h - h1) / cp; - if (dt > 100.) { - dt = 100.; - } else if (dt < -100.) { - dt = -100.; - } else if (fabs(dt) < tol) { - break; - } - t1 += dt; + + // species with midpoint at T=1399 kelvin + if (T < 1399) { + // species 15: CH2OH + result += + y[15] * + (+2.05674228e+00 + 5.96678170e-03 * T - 2.90833768e-06 * T2 + + 9.56952635e-10 * T3 - 1.44577590e-13 * T4 - 2.83140190e+03 * invT) * + 0.0322227234645872; + } else { + // species 15: CH2OH + result += + y[15] * + (+4.41875913e+00 + 2.83092622e-03 * T - 6.24903787e-07 * T2 + + 7.11104845e-11 * T3 - 3.24599596e-15 * T4 - 3.61475540e+03 * invT) * + 0.0322227234645872; } - t = t1; - ierr = 0; -} -// Compute P = rhoRT/W(x) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPX( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& P) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 1.008000; // H - XW += x[1] * 2.016000; // H2 - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 28.010000; // CO - XW += x[9] * 44.009000; // CO2 - XW += x[10] * 30.026000; // CH2O - XW += x[11] * 29.018000; // HCO - XW += x[12] * 62.024000; // HO2CHO - XW += x[13] * 61.016000; // O2CHO - XW += x[14] * 45.017000; // OCHO - XW += x[15] * 31.034000; // CH2OH - XW += x[16] * 31.034000; // CH3O - XW += x[17] * 48.041000; // CH3O2H - XW += x[18] * 47.033000; // CH3O2 - XW += x[19] * 16.043000; // CH4 - XW += x[20] * 15.035000; // CH3 - XW += x[21] * 14.027000; // CH2 - XW += x[22] * 14.027000; // CH2(S) - XW += x[23] * 30.070000; // C2H6 - XW += x[24] * 29.062000; // C2H5 - XW += x[25] * 28.054000; // C2H4 - XW += x[26] * 27.046000; // C2H3 - XW += x[27] * 26.038000; // C2H2 - XW += x[28] * 44.053000; // CH3CHO - XW += x[29] * 43.045000; // CH3CO - XW += x[30] * 42.037000; // CH2CO - XW += x[31] * 41.029000; // HCCO - XW += x[32] * 45.061000; // C2H5O - XW += x[33] * 61.060000; // C2H5O2 - XW += x[34] * 43.045000; // C2H3O1-2 - XW += x[35] * 58.080000; // CH3COCH3 - XW += x[36] * 57.072000; // CH3COCH2 - XW += x[37] * 56.064000; // C2H3CHO - XW += x[38] * 55.056000; // C2H3CO - XW += x[39] * 57.072000; // C2H5CO - XW += x[40] * 43.089000; // IC3H7 - XW += x[41] * 42.081000; // C3H6 - XW += x[42] * 41.073000; // C3H5-A - XW += x[43] * 41.073000; // C3H5-S - XW += x[44] * 41.073000; // C3H5-T - XW += x[45] * 40.065000; // C3H4-P - XW += x[46] * 40.065000; // C3H4-A - XW += x[47] * 39.057000; // C3H3 - XW += x[48] * 38.049000; // C3H2 - XW += x[49] * 57.072000; // C3H5O - XW += x[50] * 75.087000; // C3H6OOH2-1 - XW += x[51] * 107.085000; // C3H6OOH2-1O2 - XW += x[52] * 75.087000; // IC3H7O2 - XW += x[53] * 90.078000; // C3KET21 - XW += x[54] * 56.064000; // CH3CHCO - XW += x[55] * 57.116000; // SC4H9 - XW += x[56] * 57.116000; // IC4H9 - XW += x[57] * 57.116000; // TC4H9 - XW += x[58] * 56.108000; // IC4H8 - XW += x[59] * 55.100000; // IC4H7 - XW += x[60] * 89.114000; // TC4H9O2 - XW += x[61] * 89.114000; // IC4H9O2 - XW += x[62] * 89.114000; // IC4H8O2H-I - XW += x[63] * 73.115000; // TC4H9O - XW += x[64] * 90.122000; // TC4H9O2H - XW += x[65] * 71.099000; // IC4H7O - XW += x[66] * 72.107000; // IC3H7CHO - XW += x[67] * 71.099000; // TC3H6CHO - XW += x[68] * 121.112000; // IC4H8OOH-IO2 - XW += x[69] * 104.105000; // IC4KETII - XW += x[70] * 72.107000; // IC4H7OH - XW += x[71] * 71.099000; // IC4H6OH - XW += x[72] * 70.091000; // IC3H5CHO - XW += x[73] * 69.083000; // IC3H5CO - XW += x[74] * 87.098000; // TC3H6OCHO - XW += x[75] * 70.091000; // IC3H6CO - XW += x[76] * 88.106000; // IC4H7OOH - XW += x[77] * 103.097000; // TC3H6O2CHO - XW += x[78] * 57.072000; // CH2CCH2OH - XW += x[79] * 71.143000; // BC5H11 - XW += x[80] * 70.135000; // AC5H10 - XW += x[81] * 70.135000; // BC5H10 - XW += x[82] * 70.135000; // CC5H10 - XW += x[83] * 69.127000; // AC5H9-C - XW += x[84] * 69.127000; // CC5H9-B - XW += x[85] * 85.126000; // AC5H9O-C - XW += x[86] * 85.126000; // CC5H9O-B - XW += x[87] * 57.072000; // CH3CHCHO - XW += x[88] * 84.162000; // BC6H12 - XW += x[89] * 84.162000; // CC6H12 - XW += x[90] * 70.135000; // C5H10-2 - XW += x[91] * 55.100000; // IC4H7-I1 - XW += x[92] * 99.197000; // YC7H15 - XW += x[93] * 98.189000; // XC7H14 - XW += x[94] * 98.189000; // YC7H14 - XW += x[95] * 97.181000; // XC7H13-Z - XW += x[96] * 97.181000; // YC7H13-Y2 - XW += x[97] * 113.180000; // YC7H13O-Y2 - XW += x[98] * 131.195000; // YC7H15O2 - XW += x[99] * 82.146000; // ACC6H10 - XW += x[100] * 81.138000; // ACC6H9-A - XW += x[101] * 81.138000; // ACC6H9-D - XW += x[102] * 71.143000; // NEOC5H11 - XW += x[103] * 103.141000; // NEOC5H11O2 - XW += x[104] * 103.141000; // NEOC5H10OOH - XW += x[105] * 86.134000; // TC4H9CHO - XW += x[106] * 85.126000; // TC4H9CO - XW += x[107] * 114.232000; // IC8H18 - XW += x[108] * 113.224000; // AC8H17 - XW += x[109] * 113.224000; // BC8H17 - XW += x[110] * 113.224000; // CC8H17 - XW += x[111] * 113.224000; // DC8H17 - XW += x[112] * 112.216000; // IC8H16 - XW += x[113] * 112.216000; // JC8H16 - XW += x[114] * 145.222000; // AC8H17O2 - XW += x[115] * 145.222000; // BC8H17O2 - XW += x[116] * 145.222000; // CC8H17O2 - XW += x[117] * 145.222000; // DC8H17O2 - XW += x[118] * 146.230000; // CC8H17O2H - XW += x[119] * 129.223000; // CC8H17O - XW += x[120] * 145.222000; // AC8H16OOH-A - XW += x[121] * 145.222000; // AC8H16OOH-B - XW += x[122] * 145.222000; // AC8H16OOH-C - XW += x[123] * 145.222000; // BC8H16OOH-A - XW += x[124] * 145.222000; // BC8H16OOH-D - XW += x[125] * 145.222000; // CC8H16OOH-A - XW += x[126] * 145.222000; // DC8H16OOH-C - XW += x[127] * 145.222000; // DC8H16OOH-B - XW += x[128] * 128.215000; // IC8ETERAB - XW += x[129] * 128.215000; // IC8ETERAC - XW += x[130] * 128.215000; // IC8ETERBD - XW += x[131] * 177.220000; // AC8H16OOH-BO2 - XW += x[132] * 177.220000; // BC8H16OOH-AO2 - XW += x[133] * 177.220000; // BC8H16OOH-DO2 - XW += x[134] * 177.220000; // CC8H16OOH-AO2 - XW += x[135] * 177.220000; // DC8H16OOH-BO2 - XW += x[136] * 160.213000; // IC8KETAB - XW += x[137] * 160.213000; // IC8KETBA - XW += x[138] * 160.213000; // IC8KETBD - XW += x[139] * 160.213000; // IC8KETDB - XW += x[140] * 113.180000; // IC3H7COC3H6-T - XW += x[141] * 113.180000; // TC4H9COC2H4S - XW += x[142] * 28.014000; // N2 - P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W -} + // species with midpoint at T=1509 kelvin + if (T < 1509) { + // species 16: CH3O + result += + y[16] * + (+1.23058023e+00 + 4.26589293e-03 * T + 3.40555413e-07 * T2 - + 8.52617290e-10 * T3 + 1.98938208e-13 * T4 + 9.45939708e+02 * invT) * + 0.0322227234645872; + } else { + // species 16: CH3O + result += + y[16] * + (+3.64787019e+00 + 3.45415341e-03 * T - 7.81349253e-07 * T2 + + 9.04986425e-11 * T3 - 4.18507082e-15 * T4 - 2.99208881e+02 * invT) * + 0.0322227234645872; + } -// Compute P = rhoRT/W(y) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPY( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& P) -{ - amrex::Real YOW = 0; // for computing mean MW + // species with midpoint at T=1367 kelvin + if (T < 1367) { + // species 17: CH3O2H + result += + y[17] * + (+1.83880024e+00 + 9.30481245e-03 * T - 2.82721804e-06 * T2 + + 2.50968627e-10 * T3 + 3.43224858e-14 * T4 - 1.74033753e+04 * invT) * + 0.0208155533814866; + } else { + // species 17: CH3O2H + result += + y[17] * + (+7.80409289e+00 + 4.04713609e-03 * T - 9.52810913e-07 * T2 + + 1.13342439e-10 * T3 - 5.33961414e-15 * T4 - 1.98512174e+04 * invT) * + 0.0208155533814866; + } - for (int i = 0; i < 143; i++) { - YOW += y[i] * imw(i); + // species with midpoint at T=1365 kelvin + if (T < 1365) { + // species 18: CH3O2 + result += + y[18] * + (+2.80497590e+00 + 4.90392330e-03 * T - 1.30313541e-07 * T2 - + 5.57681505e-10 * T3 + 1.28662164e-13 * T4 - 4.55625796e+02 * invT) * + 0.0212616673399528; + } else { + // species 18: CH3O2 + result += + y[18] * + (+5.34718801e+00 + 3.96044679e-03 * T - 9.22006377e-07 * T2 + + 1.08840158e-10 * T3 - 5.09969524e-15 * T4 - 1.83436055e+03 * invT) * + 0.0212616673399528; } - P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W -} -// Compute P = rhoRT/W(c) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKPC( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& P) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 1.008000; // H - W += c[1] * 2.016000; // H2 - W += c[2] * 15.999000; // O - W += c[3] * 31.998000; // O2 - W += c[4] * 17.007000; // OH - W += c[5] * 18.015000; // H2O - W += c[6] * 33.006000; // HO2 - W += c[7] * 34.014000; // H2O2 - W += c[8] * 28.010000; // CO - W += c[9] * 44.009000; // CO2 - W += c[10] * 30.026000; // CH2O - W += c[11] * 29.018000; // HCO - W += c[12] * 62.024000; // HO2CHO - W += c[13] * 61.016000; // O2CHO - W += c[14] * 45.017000; // OCHO - W += c[15] * 31.034000; // CH2OH - W += c[16] * 31.034000; // CH3O - W += c[17] * 48.041000; // CH3O2H - W += c[18] * 47.033000; // CH3O2 - W += c[19] * 16.043000; // CH4 - W += c[20] * 15.035000; // CH3 - W += c[21] * 14.027000; // CH2 - W += c[22] * 14.027000; // CH2(S) - W += c[23] * 30.070000; // C2H6 - W += c[24] * 29.062000; // C2H5 - W += c[25] * 28.054000; // C2H4 - W += c[26] * 27.046000; // C2H3 - W += c[27] * 26.038000; // C2H2 - W += c[28] * 44.053000; // CH3CHO - W += c[29] * 43.045000; // CH3CO - W += c[30] * 42.037000; // CH2CO - W += c[31] * 41.029000; // HCCO - W += c[32] * 45.061000; // C2H5O - W += c[33] * 61.060000; // C2H5O2 - W += c[34] * 43.045000; // C2H3O1-2 - W += c[35] * 58.080000; // CH3COCH3 - W += c[36] * 57.072000; // CH3COCH2 - W += c[37] * 56.064000; // C2H3CHO - W += c[38] * 55.056000; // C2H3CO - W += c[39] * 57.072000; // C2H5CO - W += c[40] * 43.089000; // IC3H7 - W += c[41] * 42.081000; // C3H6 - W += c[42] * 41.073000; // C3H5-A - W += c[43] * 41.073000; // C3H5-S - W += c[44] * 41.073000; // C3H5-T - W += c[45] * 40.065000; // C3H4-P - W += c[46] * 40.065000; // C3H4-A - W += c[47] * 39.057000; // C3H3 - W += c[48] * 38.049000; // C3H2 - W += c[49] * 57.072000; // C3H5O - W += c[50] * 75.087000; // C3H6OOH2-1 - W += c[51] * 107.085000; // C3H6OOH2-1O2 - W += c[52] * 75.087000; // IC3H7O2 - W += c[53] * 90.078000; // C3KET21 - W += c[54] * 56.064000; // CH3CHCO - W += c[55] * 57.116000; // SC4H9 - W += c[56] * 57.116000; // IC4H9 - W += c[57] * 57.116000; // TC4H9 - W += c[58] * 56.108000; // IC4H8 - W += c[59] * 55.100000; // IC4H7 - W += c[60] * 89.114000; // TC4H9O2 - W += c[61] * 89.114000; // IC4H9O2 - W += c[62] * 89.114000; // IC4H8O2H-I - W += c[63] * 73.115000; // TC4H9O - W += c[64] * 90.122000; // TC4H9O2H - W += c[65] * 71.099000; // IC4H7O - W += c[66] * 72.107000; // IC3H7CHO - W += c[67] * 71.099000; // TC3H6CHO - W += c[68] * 121.112000; // IC4H8OOH-IO2 - W += c[69] * 104.105000; // IC4KETII - W += c[70] * 72.107000; // IC4H7OH - W += c[71] * 71.099000; // IC4H6OH - W += c[72] * 70.091000; // IC3H5CHO - W += c[73] * 69.083000; // IC3H5CO - W += c[74] * 87.098000; // TC3H6OCHO - W += c[75] * 70.091000; // IC3H6CO - W += c[76] * 88.106000; // IC4H7OOH - W += c[77] * 103.097000; // TC3H6O2CHO - W += c[78] * 57.072000; // CH2CCH2OH - W += c[79] * 71.143000; // BC5H11 - W += c[80] * 70.135000; // AC5H10 - W += c[81] * 70.135000; // BC5H10 - W += c[82] * 70.135000; // CC5H10 - W += c[83] * 69.127000; // AC5H9-C - W += c[84] * 69.127000; // CC5H9-B - W += c[85] * 85.126000; // AC5H9O-C - W += c[86] * 85.126000; // CC5H9O-B - W += c[87] * 57.072000; // CH3CHCHO - W += c[88] * 84.162000; // BC6H12 - W += c[89] * 84.162000; // CC6H12 - W += c[90] * 70.135000; // C5H10-2 - W += c[91] * 55.100000; // IC4H7-I1 - W += c[92] * 99.197000; // YC7H15 - W += c[93] * 98.189000; // XC7H14 - W += c[94] * 98.189000; // YC7H14 - W += c[95] * 97.181000; // XC7H13-Z - W += c[96] * 97.181000; // YC7H13-Y2 - W += c[97] * 113.180000; // YC7H13O-Y2 - W += c[98] * 131.195000; // YC7H15O2 - W += c[99] * 82.146000; // ACC6H10 - W += c[100] * 81.138000; // ACC6H9-A - W += c[101] * 81.138000; // ACC6H9-D - W += c[102] * 71.143000; // NEOC5H11 - W += c[103] * 103.141000; // NEOC5H11O2 - W += c[104] * 103.141000; // NEOC5H10OOH - W += c[105] * 86.134000; // TC4H9CHO - W += c[106] * 85.126000; // TC4H9CO - W += c[107] * 114.232000; // IC8H18 - W += c[108] * 113.224000; // AC8H17 - W += c[109] * 113.224000; // BC8H17 - W += c[110] * 113.224000; // CC8H17 - W += c[111] * 113.224000; // DC8H17 - W += c[112] * 112.216000; // IC8H16 - W += c[113] * 112.216000; // JC8H16 - W += c[114] * 145.222000; // AC8H17O2 - W += c[115] * 145.222000; // BC8H17O2 - W += c[116] * 145.222000; // CC8H17O2 - W += c[117] * 145.222000; // DC8H17O2 - W += c[118] * 146.230000; // CC8H17O2H - W += c[119] * 129.223000; // CC8H17O - W += c[120] * 145.222000; // AC8H16OOH-A - W += c[121] * 145.222000; // AC8H16OOH-B - W += c[122] * 145.222000; // AC8H16OOH-C - W += c[123] * 145.222000; // BC8H16OOH-A - W += c[124] * 145.222000; // BC8H16OOH-D - W += c[125] * 145.222000; // CC8H16OOH-A - W += c[126] * 145.222000; // DC8H16OOH-C - W += c[127] * 145.222000; // DC8H16OOH-B - W += c[128] * 128.215000; // IC8ETERAB - W += c[129] * 128.215000; // IC8ETERAC - W += c[130] * 128.215000; // IC8ETERBD - W += c[131] * 177.220000; // AC8H16OOH-BO2 - W += c[132] * 177.220000; // BC8H16OOH-AO2 - W += c[133] * 177.220000; // BC8H16OOH-DO2 - W += c[134] * 177.220000; // CC8H16OOH-AO2 - W += c[135] * 177.220000; // DC8H16OOH-BO2 - W += c[136] * 160.213000; // IC8KETAB - W += c[137] * 160.213000; // IC8KETBA - W += c[138] * 160.213000; // IC8KETBD - W += c[139] * 160.213000; // IC8KETDB - W += c[140] * 113.180000; // IC3H7COC3H6-T - W += c[141] * 113.180000; // TC4H9COC2H4S - W += c[142] * 28.014000; // N2 + // species with midpoint at T=1462 kelvin + if (T < 1462) { + // species 19: CH4 + result += + y[19] * + (+2.72113020e+00 - 1.25146645e-03 * T + 6.34155113e-06 * T2 - + 3.67178132e-09 * T3 + 6.87582304e-13 * T4 - 1.01424099e+04 * invT) * + 0.0623324814560868; + // species 86: CC5H9O-B + result += + y[86] * + (+2.19377260e+00 + 2.18360024e-02 * T - 2.32785844e-06 * T2 - + 2.62298928e-09 * T3 + 7.78363204e-13 * T4 - 1.82629880e+03 * invT) * + 0.0117472922491366; + } else { + // species 19: CH4 + result += + y[19] * + (+3.09617653e+00 + 3.72165422e-03 * T - 8.79573000e-07 * T2 + + 1.04894401e-10 * T3 - 4.95016100e-15 * T4 - 1.13835704e+04 * invT) * + 0.0623324814560868; + // species 86: CC5H9O-B + result += + y[86] * + (+2.06481795e+01 + 9.02030865e-03 * T - 2.16727579e-06 * T2 + + 2.61334280e-10 * T3 - 1.24287200e-14 * T4 - 9.81113059e+03 * invT) * + 0.0117472922491366; + } - for (int id = 0; id < 143; ++id) { - sumC += c[id]; + // species with midpoint at T=1389 kelvin + if (T < 1389) { + // species 20: CH3 + result += + y[20] * + (+2.43858162e+00 + 2.03876332e-03 * T + 1.06610331e-07 * T2 - + 2.36917348e-10 * T3 + 4.43656332e-14 * T4 + 1.63164018e+04 * invT) * + 0.0665114732291320; + // species 67: TC3H6CHO + result += + y[67] * + (+8.70527620e-01 + 2.07434839e-02 * T - 8.89385670e-06 * T2 + + 2.25382902e-09 * T3 - 2.55741266e-13 * T4 - 8.97730744e+03 * invT) * + 0.0140648954275025; + // species 88: BC6H12 + result += + y[88] * + (-9.93387632e-01 + 3.20508324e-02 * T - 1.28350672e-05 * T2 + + 2.93995545e-09 * T3 - 2.92436586e-13 * T4 - 1.08021940e+04 * invT) * + 0.0118818469142844; + // species 90: C5H10-2 + result += + y[90] * + (-1.54156055e+00 + 2.69814959e-02 * T - 1.07836246e-05 * T2 + + 2.44354009e-09 * T3 - 2.37069336e-13 * T4 - 5.98606169e+03 * invT) * + 0.0142582162971412; + // species 91: IC4H7-I1 + result += + y[91] * + (+8.76324340e-01 + 1.77243054e-02 * T - 7.10349830e-06 * T2 + + 1.68350123e-09 * T3 - 1.80633268e-13 * T4 + 2.58712914e+04 * invT) * + 0.0181488203266788; + // species 96: YC7H13-Y2 + result += + y[96] * + (-1.30678329e+00 + 3.60345573e-02 * T - 1.40077972e-05 * T2 + + 3.00125220e-09 * T3 - 2.65210428e-13 * T4 + 1.21727364e+03 * invT) * + 0.0102900772784804; + // species 122: AC8H16OOH-C + result += + y[122] * + (+3.78225610e-01 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + + 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - 1.91404617e+04 * invT) * + 0.0068860090068998; + // species 126: DC8H16OOH-C + result += + y[126] * + (+3.78225610e-01 + 5.06817730e-02 * T - 2.17834331e-05 * T2 + + 5.31217037e-09 * T3 - 5.58905298e-13 * T4 - 1.87378447e+04 * invT) * + 0.0068860090068998; + } else { + // species 20: CH3 + result += + y[20] * + (+2.51281376e+00 + 2.55706306e-03 * T - 5.58773500e-07 * T2 + + 6.31237935e-11 * T3 - 2.86605846e-15 * T4 + 1.61238027e+04 * invT) * + 0.0665114732291320; + // species 67: TC3H6CHO + result += + y[67] * + (+1.21013047e+01 + 8.31959325e-03 * T - 1.89485874e-06 * T2 + + 2.20452088e-10 * T3 - 1.02258032e-14 * T4 - 1.30638647e+04 * invT) * + 0.0140648954275025; + // species 88: BC6H12 + result += + y[88] * + (+1.63194968e+01 + 1.36571728e-02 * T - 3.10941801e-06 * T2 + + 3.61659247e-10 * T3 - 1.67723848e-14 * T4 - 1.72536853e+04 * invT) * + 0.0118818469142844; + // species 90: C5H10-2 + result += + y[90] * + (+1.31109267e+01 + 1.14174136e-02 * T - 2.59542278e-06 * T2 + + 3.01568727e-10 * T3 - 1.39759197e-14 * T4 - 1.14336507e+04 * invT) * + 0.0142582162971412; + // species 91: IC4H7-I1 + result += + y[91] * + (+1.00957600e+01 + 7.89050245e-03 * T - 1.79473205e-06 * T2 + + 2.08590030e-10 * T3 - 9.66802962e-15 * T4 + 2.24175827e+04 * invT) * + 0.0181488203266788; + // species 96: YC7H13-Y2 + result += + y[96] * + (+1.86153468e+01 + 1.53537053e-02 * T - 3.51768227e-06 * T2 + + 4.10864898e-10 * T3 - 1.91099946e-14 * T4 - 6.29650914e+03 * invT) * + 0.0102900772784804; + // species 122: AC8H16OOH-C + result += + y[122] * + (+2.97262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + + 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - 2.98447203e+04 * invT) * + 0.0068860090068998; + // species 126: DC8H16OOH-C + result += + y[126] * + (+2.97262781e+01 + 1.86639326e-02 * T - 4.30570280e-06 * T2 + + 5.05292305e-10 * T3 - 2.35810286e-14 * T4 - 2.94421033e+04 * invT) * + 0.0068860090068998; } - P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W -} -// Compute rho = PW(x)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOX( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& rho) -{ - amrex::Real XW = 0; // To hold mean molecular wt - XW += x[0] * 1.008000; // H - XW += x[1] * 2.016000; // H2 - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 28.010000; // CO - XW += x[9] * 44.009000; // CO2 - XW += x[10] * 30.026000; // CH2O - XW += x[11] * 29.018000; // HCO - XW += x[12] * 62.024000; // HO2CHO - XW += x[13] * 61.016000; // O2CHO - XW += x[14] * 45.017000; // OCHO - XW += x[15] * 31.034000; // CH2OH - XW += x[16] * 31.034000; // CH3O - XW += x[17] * 48.041000; // CH3O2H - XW += x[18] * 47.033000; // CH3O2 - XW += x[19] * 16.043000; // CH4 - XW += x[20] * 15.035000; // CH3 - XW += x[21] * 14.027000; // CH2 - XW += x[22] * 14.027000; // CH2(S) - XW += x[23] * 30.070000; // C2H6 - XW += x[24] * 29.062000; // C2H5 - XW += x[25] * 28.054000; // C2H4 - XW += x[26] * 27.046000; // C2H3 - XW += x[27] * 26.038000; // C2H2 - XW += x[28] * 44.053000; // CH3CHO - XW += x[29] * 43.045000; // CH3CO - XW += x[30] * 42.037000; // CH2CO - XW += x[31] * 41.029000; // HCCO - XW += x[32] * 45.061000; // C2H5O - XW += x[33] * 61.060000; // C2H5O2 - XW += x[34] * 43.045000; // C2H3O1-2 - XW += x[35] * 58.080000; // CH3COCH3 - XW += x[36] * 57.072000; // CH3COCH2 - XW += x[37] * 56.064000; // C2H3CHO - XW += x[38] * 55.056000; // C2H3CO - XW += x[39] * 57.072000; // C2H5CO - XW += x[40] * 43.089000; // IC3H7 - XW += x[41] * 42.081000; // C3H6 - XW += x[42] * 41.073000; // C3H5-A - XW += x[43] * 41.073000; // C3H5-S - XW += x[44] * 41.073000; // C3H5-T - XW += x[45] * 40.065000; // C3H4-P - XW += x[46] * 40.065000; // C3H4-A - XW += x[47] * 39.057000; // C3H3 - XW += x[48] * 38.049000; // C3H2 - XW += x[49] * 57.072000; // C3H5O - XW += x[50] * 75.087000; // C3H6OOH2-1 - XW += x[51] * 107.085000; // C3H6OOH2-1O2 - XW += x[52] * 75.087000; // IC3H7O2 - XW += x[53] * 90.078000; // C3KET21 - XW += x[54] * 56.064000; // CH3CHCO - XW += x[55] * 57.116000; // SC4H9 - XW += x[56] * 57.116000; // IC4H9 - XW += x[57] * 57.116000; // TC4H9 - XW += x[58] * 56.108000; // IC4H8 - XW += x[59] * 55.100000; // IC4H7 - XW += x[60] * 89.114000; // TC4H9O2 - XW += x[61] * 89.114000; // IC4H9O2 - XW += x[62] * 89.114000; // IC4H8O2H-I - XW += x[63] * 73.115000; // TC4H9O - XW += x[64] * 90.122000; // TC4H9O2H - XW += x[65] * 71.099000; // IC4H7O - XW += x[66] * 72.107000; // IC3H7CHO - XW += x[67] * 71.099000; // TC3H6CHO - XW += x[68] * 121.112000; // IC4H8OOH-IO2 - XW += x[69] * 104.105000; // IC4KETII - XW += x[70] * 72.107000; // IC4H7OH - XW += x[71] * 71.099000; // IC4H6OH - XW += x[72] * 70.091000; // IC3H5CHO - XW += x[73] * 69.083000; // IC3H5CO - XW += x[74] * 87.098000; // TC3H6OCHO - XW += x[75] * 70.091000; // IC3H6CO - XW += x[76] * 88.106000; // IC4H7OOH - XW += x[77] * 103.097000; // TC3H6O2CHO - XW += x[78] * 57.072000; // CH2CCH2OH - XW += x[79] * 71.143000; // BC5H11 - XW += x[80] * 70.135000; // AC5H10 - XW += x[81] * 70.135000; // BC5H10 - XW += x[82] * 70.135000; // CC5H10 - XW += x[83] * 69.127000; // AC5H9-C - XW += x[84] * 69.127000; // CC5H9-B - XW += x[85] * 85.126000; // AC5H9O-C - XW += x[86] * 85.126000; // CC5H9O-B - XW += x[87] * 57.072000; // CH3CHCHO - XW += x[88] * 84.162000; // BC6H12 - XW += x[89] * 84.162000; // CC6H12 - XW += x[90] * 70.135000; // C5H10-2 - XW += x[91] * 55.100000; // IC4H7-I1 - XW += x[92] * 99.197000; // YC7H15 - XW += x[93] * 98.189000; // XC7H14 - XW += x[94] * 98.189000; // YC7H14 - XW += x[95] * 97.181000; // XC7H13-Z - XW += x[96] * 97.181000; // YC7H13-Y2 - XW += x[97] * 113.180000; // YC7H13O-Y2 - XW += x[98] * 131.195000; // YC7H15O2 - XW += x[99] * 82.146000; // ACC6H10 - XW += x[100] * 81.138000; // ACC6H9-A - XW += x[101] * 81.138000; // ACC6H9-D - XW += x[102] * 71.143000; // NEOC5H11 - XW += x[103] * 103.141000; // NEOC5H11O2 - XW += x[104] * 103.141000; // NEOC5H10OOH - XW += x[105] * 86.134000; // TC4H9CHO - XW += x[106] * 85.126000; // TC4H9CO - XW += x[107] * 114.232000; // IC8H18 - XW += x[108] * 113.224000; // AC8H17 - XW += x[109] * 113.224000; // BC8H17 - XW += x[110] * 113.224000; // CC8H17 - XW += x[111] * 113.224000; // DC8H17 - XW += x[112] * 112.216000; // IC8H16 - XW += x[113] * 112.216000; // JC8H16 - XW += x[114] * 145.222000; // AC8H17O2 - XW += x[115] * 145.222000; // BC8H17O2 - XW += x[116] * 145.222000; // CC8H17O2 - XW += x[117] * 145.222000; // DC8H17O2 - XW += x[118] * 146.230000; // CC8H17O2H - XW += x[119] * 129.223000; // CC8H17O - XW += x[120] * 145.222000; // AC8H16OOH-A - XW += x[121] * 145.222000; // AC8H16OOH-B - XW += x[122] * 145.222000; // AC8H16OOH-C - XW += x[123] * 145.222000; // BC8H16OOH-A - XW += x[124] * 145.222000; // BC8H16OOH-D - XW += x[125] * 145.222000; // CC8H16OOH-A - XW += x[126] * 145.222000; // DC8H16OOH-C - XW += x[127] * 145.222000; // DC8H16OOH-B - XW += x[128] * 128.215000; // IC8ETERAB - XW += x[129] * 128.215000; // IC8ETERAC - XW += x[130] * 128.215000; // IC8ETERBD - XW += x[131] * 177.220000; // AC8H16OOH-BO2 - XW += x[132] * 177.220000; // BC8H16OOH-AO2 - XW += x[133] * 177.220000; // BC8H16OOH-DO2 - XW += x[134] * 177.220000; // CC8H16OOH-AO2 - XW += x[135] * 177.220000; // DC8H16OOH-BO2 - XW += x[136] * 160.213000; // IC8KETAB - XW += x[137] * 160.213000; // IC8KETBA - XW += x[138] * 160.213000; // IC8KETBD - XW += x[139] * 160.213000; // IC8KETDB - XW += x[140] * 113.180000; // IC3H7COC3H6-T - XW += x[141] * 113.180000; // TC4H9COC2H4S - XW += x[142] * 28.014000; // N2 - rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) -} - -// Compute rho = P*W(y)/RT -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOY( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& rho) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 143; i++) { - YOW += y[i] * imw(i); + // species with midpoint at T=1383 kelvin + if (T < 1383) { + // species 23: C2H6 + result += + y[23] * + (-9.52137680e-01 + 1.20284563e-02 * T - 3.83853040e-06 * T2 + + 6.21665595e-10 * T3 - 3.56687888e-14 * T4 - 1.10923014e+04 * invT) * + 0.0332557366145660; + } else { + // species 23: C2H6 + result += + y[23] * + (+5.05972630e+00 + 6.51914185e-03 * T - 1.49367981e-06 * T2 + + 1.74440524e-10 * T3 - 8.11212706e-15 * T4 - 1.35751226e+04 * invT) * + 0.0332557366145660; } - rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) -} - -// Compute rho = P*W(c)/(R*T) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKRHOC( - const amrex::Real P, - const amrex::Real T, - const amrex::Real c[], - amrex::Real& rho) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 1.008000; // H - W += c[1] * 2.016000; // H2 - W += c[2] * 15.999000; // O - W += c[3] * 31.998000; // O2 - W += c[4] * 17.007000; // OH - W += c[5] * 18.015000; // H2O - W += c[6] * 33.006000; // HO2 - W += c[7] * 34.014000; // H2O2 - W += c[8] * 28.010000; // CO - W += c[9] * 44.009000; // CO2 - W += c[10] * 30.026000; // CH2O - W += c[11] * 29.018000; // HCO - W += c[12] * 62.024000; // HO2CHO - W += c[13] * 61.016000; // O2CHO - W += c[14] * 45.017000; // OCHO - W += c[15] * 31.034000; // CH2OH - W += c[16] * 31.034000; // CH3O - W += c[17] * 48.041000; // CH3O2H - W += c[18] * 47.033000; // CH3O2 - W += c[19] * 16.043000; // CH4 - W += c[20] * 15.035000; // CH3 - W += c[21] * 14.027000; // CH2 - W += c[22] * 14.027000; // CH2(S) - W += c[23] * 30.070000; // C2H6 - W += c[24] * 29.062000; // C2H5 - W += c[25] * 28.054000; // C2H4 - W += c[26] * 27.046000; // C2H3 - W += c[27] * 26.038000; // C2H2 - W += c[28] * 44.053000; // CH3CHO - W += c[29] * 43.045000; // CH3CO - W += c[30] * 42.037000; // CH2CO - W += c[31] * 41.029000; // HCCO - W += c[32] * 45.061000; // C2H5O - W += c[33] * 61.060000; // C2H5O2 - W += c[34] * 43.045000; // C2H3O1-2 - W += c[35] * 58.080000; // CH3COCH3 - W += c[36] * 57.072000; // CH3COCH2 - W += c[37] * 56.064000; // C2H3CHO - W += c[38] * 55.056000; // C2H3CO - W += c[39] * 57.072000; // C2H5CO - W += c[40] * 43.089000; // IC3H7 - W += c[41] * 42.081000; // C3H6 - W += c[42] * 41.073000; // C3H5-A - W += c[43] * 41.073000; // C3H5-S - W += c[44] * 41.073000; // C3H5-T - W += c[45] * 40.065000; // C3H4-P - W += c[46] * 40.065000; // C3H4-A - W += c[47] * 39.057000; // C3H3 - W += c[48] * 38.049000; // C3H2 - W += c[49] * 57.072000; // C3H5O - W += c[50] * 75.087000; // C3H6OOH2-1 - W += c[51] * 107.085000; // C3H6OOH2-1O2 - W += c[52] * 75.087000; // IC3H7O2 - W += c[53] * 90.078000; // C3KET21 - W += c[54] * 56.064000; // CH3CHCO - W += c[55] * 57.116000; // SC4H9 - W += c[56] * 57.116000; // IC4H9 - W += c[57] * 57.116000; // TC4H9 - W += c[58] * 56.108000; // IC4H8 - W += c[59] * 55.100000; // IC4H7 - W += c[60] * 89.114000; // TC4H9O2 - W += c[61] * 89.114000; // IC4H9O2 - W += c[62] * 89.114000; // IC4H8O2H-I - W += c[63] * 73.115000; // TC4H9O - W += c[64] * 90.122000; // TC4H9O2H - W += c[65] * 71.099000; // IC4H7O - W += c[66] * 72.107000; // IC3H7CHO - W += c[67] * 71.099000; // TC3H6CHO - W += c[68] * 121.112000; // IC4H8OOH-IO2 - W += c[69] * 104.105000; // IC4KETII - W += c[70] * 72.107000; // IC4H7OH - W += c[71] * 71.099000; // IC4H6OH - W += c[72] * 70.091000; // IC3H5CHO - W += c[73] * 69.083000; // IC3H5CO - W += c[74] * 87.098000; // TC3H6OCHO - W += c[75] * 70.091000; // IC3H6CO - W += c[76] * 88.106000; // IC4H7OOH - W += c[77] * 103.097000; // TC3H6O2CHO - W += c[78] * 57.072000; // CH2CCH2OH - W += c[79] * 71.143000; // BC5H11 - W += c[80] * 70.135000; // AC5H10 - W += c[81] * 70.135000; // BC5H10 - W += c[82] * 70.135000; // CC5H10 - W += c[83] * 69.127000; // AC5H9-C - W += c[84] * 69.127000; // CC5H9-B - W += c[85] * 85.126000; // AC5H9O-C - W += c[86] * 85.126000; // CC5H9O-B - W += c[87] * 57.072000; // CH3CHCHO - W += c[88] * 84.162000; // BC6H12 - W += c[89] * 84.162000; // CC6H12 - W += c[90] * 70.135000; // C5H10-2 - W += c[91] * 55.100000; // IC4H7-I1 - W += c[92] * 99.197000; // YC7H15 - W += c[93] * 98.189000; // XC7H14 - W += c[94] * 98.189000; // YC7H14 - W += c[95] * 97.181000; // XC7H13-Z - W += c[96] * 97.181000; // YC7H13-Y2 - W += c[97] * 113.180000; // YC7H13O-Y2 - W += c[98] * 131.195000; // YC7H15O2 - W += c[99] * 82.146000; // ACC6H10 - W += c[100] * 81.138000; // ACC6H9-A - W += c[101] * 81.138000; // ACC6H9-D - W += c[102] * 71.143000; // NEOC5H11 - W += c[103] * 103.141000; // NEOC5H11O2 - W += c[104] * 103.141000; // NEOC5H10OOH - W += c[105] * 86.134000; // TC4H9CHO - W += c[106] * 85.126000; // TC4H9CO - W += c[107] * 114.232000; // IC8H18 - W += c[108] * 113.224000; // AC8H17 - W += c[109] * 113.224000; // BC8H17 - W += c[110] * 113.224000; // CC8H17 - W += c[111] * 113.224000; // DC8H17 - W += c[112] * 112.216000; // IC8H16 - W += c[113] * 112.216000; // JC8H16 - W += c[114] * 145.222000; // AC8H17O2 - W += c[115] * 145.222000; // BC8H17O2 - W += c[116] * 145.222000; // CC8H17O2 - W += c[117] * 145.222000; // DC8H17O2 - W += c[118] * 146.230000; // CC8H17O2H - W += c[119] * 129.223000; // CC8H17O - W += c[120] * 145.222000; // AC8H16OOH-A - W += c[121] * 145.222000; // AC8H16OOH-B - W += c[122] * 145.222000; // AC8H16OOH-C - W += c[123] * 145.222000; // BC8H16OOH-A - W += c[124] * 145.222000; // BC8H16OOH-D - W += c[125] * 145.222000; // CC8H16OOH-A - W += c[126] * 145.222000; // DC8H16OOH-C - W += c[127] * 145.222000; // DC8H16OOH-B - W += c[128] * 128.215000; // IC8ETERAB - W += c[129] * 128.215000; // IC8ETERAC - W += c[130] * 128.215000; // IC8ETERBD - W += c[131] * 177.220000; // AC8H16OOH-BO2 - W += c[132] * 177.220000; // BC8H16OOH-AO2 - W += c[133] * 177.220000; // BC8H16OOH-DO2 - W += c[134] * 177.220000; // CC8H16OOH-AO2 - W += c[135] * 177.220000; // DC8H16OOH-BO2 - W += c[136] * 160.213000; // IC8KETAB - W += c[137] * 160.213000; // IC8KETBA - W += c[138] * 160.213000; // IC8KETBD - W += c[139] * 160.213000; // IC8KETDB - W += c[140] * 113.180000; // IC3H7COC3H6-T - W += c[141] * 113.180000; // TC4H9COC2H4S - W += c[142] * 28.014000; // N2 - - for (int id = 0; id < 143; ++id) { - sumC += c[id]; + // species with midpoint at T=1387 kelvin + if (T < 1387) { + // species 24: C2H5 + result += + y[24] * + (+3.27302170e-01 + 8.83283765e-03 * T - 2.04975519e-06 * T2 - + 7.52858665e-11 * T3 + 8.77235550e-14 * T4 + 1.34284028e+04 * invT) * + 0.0344091941366733; + // species 33: C2H5O2 + result += + y[33] * + (+1.58630333e+00 + 1.30918181e-02 * T - 5.61020643e-06 * T2 + + 1.52187324e-09 * T3 - 1.91460408e-13 * T4 - 4.58588992e+03 * invT) * + 0.0163773337700622; + // species 61: IC4H9O2 + result += + y[61] * + (+2.14342930e-01 + 2.72694155e-02 * T - 1.22333864e-05 * T2 + + 3.35327605e-09 * T3 - 4.23483586e-13 * T4 - 1.18482450e+04 * invT) * + 0.0112215813452432; + // species 69: IC4KETII + result += + y[69] * + (+1.55016140e-01 + 3.05311172e-02 * T - 1.49903774e-05 * T2 + + 4.26286635e-09 * T3 - 5.31897204e-13 * T4 - 3.82747956e+04 * invT) * + 0.0096056865664473; + } else { + // species 24: C2H5 + result += + y[24] * + (+4.88784390e+00 + 5.15383965e-03 * T - 1.15614799e-06 * T2 + + 1.33124814e-10 * T3 - 6.13025302e-15 * T4 + 1.15065499e+04 * invT) * + 0.0344091941366733; + // species 33: C2H5O2 + result += + y[33] * + (+7.77641329e+00 + 5.93835815e-03 * T - 1.29227683e-06 * T2 + + 1.45802689e-10 * T3 - 6.62013448e-15 * T4 - 6.78748703e+03 * invT) * + 0.0163773337700622; + // species 61: IC4H9O2 + result += + y[61] * + (+1.49741221e+01 + 1.06767370e-02 * T - 2.46333702e-06 * T2 + + 2.89061028e-10 * T3 - 1.34881609e-14 * T4 - 1.72329304e+04 * invT) * + 0.0112215813452432; + // species 69: IC4KETII + result += + y[69] * + (+1.85143059e+01 + 9.11886975e-03 * T - 2.12969535e-06 * T2 + + 2.52003927e-10 * T3 - 1.18288070e-14 * T4 - 4.46884836e+04 * invT) * + 0.0096056865664473; } - rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) -} - -// get molecular weight for all species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWT(amrex::Real wt[]) -{ - get_mw(wt); -} -// given y[species]: mass fractions -// s mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWY(const amrex::Real y[], amrex::Real& wtm) -{ - amrex::Real YOW = 0; + // species with midpoint at T=1395 kelvin + if (T < 1395) { + // species 25: C2H4 + result += + y[25] * + (-7.66120313e-01 + 9.81673235e-03 * T - 3.89444047e-06 * T2 + + 9.10616132e-10 * T3 - 9.54885430e-14 * T4 + 5.46489338e+03 * invT) * + 0.0356455407428531; + // species 26: C2H3 + result += + y[26] * + (+2.53297240e-01 + 7.81291850e-03 * T - 3.59346263e-06 * T2 + + 1.04513658e-09 * T3 - 1.40272072e-13 * T4 + 3.50734773e+04 * invT) * + 0.0369740442209569; + // species 85: AC5H9O-C + result += + y[85] * + (-2.71420068e+00 + 3.45398733e-02 * T - 1.82366011e-05 * T2 + + 5.52657273e-09 * T3 - 7.16135628e-13 * T4 + 1.31695143e+02 * invT) * + 0.0117472922491366; + // species 99: ACC6H10 + result += + y[99] * + (-1.76252396e+00 + 3.38082029e-02 * T - 1.73897174e-05 * T2 + + 5.44967672e-09 * T3 - 7.58123020e-13 * T4 + 2.72970447e+03 * invT) * + 0.0121734472767998; + // species 123: BC8H16OOH-A + result += + y[123] * + (-4.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + + 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - 1.86411004e+04 * invT) * + 0.0068860090068998; + // species 124: BC8H16OOH-D + result += + y[124] * + (-4.22207871e+00 + 6.33178175e-02 * T - 3.41422363e-05 * T2 + + 1.08139428e-08 * T3 - 1.48998019e-12 * T4 - 1.86411004e+04 * invT) * + 0.0068860090068998; + // species 139: IC8KETDB + result += + y[139] * + (-3.64616572e+00 + 6.31770405e-02 * T - 3.33856937e-05 * T2 + + 1.01960093e-08 * T3 - 1.34763758e-12 * T4 - 5.36421698e+04 * invT) * + 0.0062416907491901; + } else { + // species 25: C2H4 + result += + y[25] * + (+4.22176372e+00 + 4.48068652e-03 * T - 1.01622962e-06 * T2 + + 1.17866381e-10 * T3 - 5.45479184e-15 * T4 + 3.60389679e+03 * invT) * + 0.0356455407428531; + // species 26: C2H3 + result += + y[26] * + (+4.07331248e+00 + 3.29158139e-03 * T - 7.45876413e-07 * T2 + + 8.64508448e-11 * T3 - 3.99880980e-15 * T4 + 3.37234748e+04 * invT) * + 0.0369740442209569; + // species 85: AC5H9O-C + result += + y[85] * + (+1.75587275e+01 + 9.20333345e-03 * T - 2.04500449e-06 * T2 + + 2.34291585e-10 * T3 - 1.07594340e-14 * T4 - 6.48338717e+03 * invT) * + 0.0117472922491366; + // species 99: ACC6H10 + result += + y[99] * + (+1.61179863e+01 + 1.14448818e-02 * T - 2.60563479e-06 * T2 + + 3.03033313e-10 * T3 - 1.40519748e-14 * T4 - 3.26888037e+03 * invT) * + 0.0121734472767998; + // species 123: BC8H16OOH-A + result += + y[123] * + (+3.19649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + + 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - 3.05966248e+04 * invT) * + 0.0068860090068998; + // species 124: BC8H16OOH-D + result += + y[124] * + (+3.19649795e+01 + 1.77260763e-02 * T - 4.09202323e-06 * T2 + + 4.80439005e-10 * T3 - 2.24287338e-14 * T4 - 3.05966248e+04 * invT) * + 0.0068860090068998; + // species 139: IC8KETDB + result += + y[139] * + (+3.37542216e+01 + 1.70567856e-02 * T - 3.95232043e-06 * T2 + + 4.65245435e-10 * T3 - 2.17598874e-14 * T4 - 6.61213882e+04 * invT) * + 0.0062416907491901; + } - for (int i = 0; i < 143; i++) { - YOW += y[i] * imw(i); + // species with midpoint at T=1407 kelvin + if (T < 1407) { + // species 27: C2H2 + result += + y[27] * + (+1.06742667e+00 + 7.32842530e-03 * T - 5.09823543e-06 * T2 + + 2.07741440e-09 * T3 - 3.45864350e-13 * T4 + 2.59578589e+04 * invT) * + 0.0384054074813734; + // species 50: C3H6OOH2-1 + result += + y[50] * + (+1.09193950e+00 + 2.34610197e-02 * T - 1.30093610e-05 * T2 + + 4.30953633e-09 * T3 - 6.15937958e-13 * T4 - 1.89377918e+03 * invT) * + 0.0133178845872122; + } else { + // species 27: C2H2 + result += + y[27] * + (+3.98265164e+00 + 2.12996465e-03 * T - 4.58278410e-07 * T2 + + 5.11794910e-11 * T3 - 2.30383480e-15 * T4 + 2.52697118e+04 * invT) * + 0.0384054074813734; + // species 50: C3H6OOH2-1 + result += + y[50] * + (+1.32163221e+01 + 7.16912250e-03 * T - 1.59334826e-06 * T2 + + 1.82283284e-10 * T3 - 8.35523946e-15 * T4 - 5.67381620e+03 * invT) * + 0.0133178845872122; } - wtm = 1.0 / YOW; -} + // species with midpoint at T=1377 kelvin + if (T < 1377) { + // species 28: CH3CHO + result += + y[28] * + (+7.70600350e-01 + 9.22375805e-03 * T - 2.41379387e-06 * T2 + + 5.85911402e-11 * T3 + 6.71087782e-14 * T4 - 2.18078850e+04 * invT) * + 0.0226999296302181; + } else { + // species 28: CH3CHO + result += + y[28] * + (+5.98518866e+00 + 4.83948893e-03 * T - 1.10613985e-06 * T2 + + 1.29006475e-10 * T3 - 5.99451806e-15 * T4 - 2.39807279e+04 * invT) * + 0.0226999296302181; + } -// given x[species]: mole fractions -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWX(const amrex::Real x[], amrex::Real& wtm) -{ - amrex::Real XW = 0; // see Eq 4 in CK Manual - XW += x[0] * 1.008000; // H - XW += x[1] * 2.016000; // H2 - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 28.010000; // CO - XW += x[9] * 44.009000; // CO2 - XW += x[10] * 30.026000; // CH2O - XW += x[11] * 29.018000; // HCO - XW += x[12] * 62.024000; // HO2CHO - XW += x[13] * 61.016000; // O2CHO - XW += x[14] * 45.017000; // OCHO - XW += x[15] * 31.034000; // CH2OH - XW += x[16] * 31.034000; // CH3O - XW += x[17] * 48.041000; // CH3O2H - XW += x[18] * 47.033000; // CH3O2 - XW += x[19] * 16.043000; // CH4 - XW += x[20] * 15.035000; // CH3 - XW += x[21] * 14.027000; // CH2 - XW += x[22] * 14.027000; // CH2(S) - XW += x[23] * 30.070000; // C2H6 - XW += x[24] * 29.062000; // C2H5 - XW += x[25] * 28.054000; // C2H4 - XW += x[26] * 27.046000; // C2H3 - XW += x[27] * 26.038000; // C2H2 - XW += x[28] * 44.053000; // CH3CHO - XW += x[29] * 43.045000; // CH3CO - XW += x[30] * 42.037000; // CH2CO - XW += x[31] * 41.029000; // HCCO - XW += x[32] * 45.061000; // C2H5O - XW += x[33] * 61.060000; // C2H5O2 - XW += x[34] * 43.045000; // C2H3O1-2 - XW += x[35] * 58.080000; // CH3COCH3 - XW += x[36] * 57.072000; // CH3COCH2 - XW += x[37] * 56.064000; // C2H3CHO - XW += x[38] * 55.056000; // C2H3CO - XW += x[39] * 57.072000; // C2H5CO - XW += x[40] * 43.089000; // IC3H7 - XW += x[41] * 42.081000; // C3H6 - XW += x[42] * 41.073000; // C3H5-A - XW += x[43] * 41.073000; // C3H5-S - XW += x[44] * 41.073000; // C3H5-T - XW += x[45] * 40.065000; // C3H4-P - XW += x[46] * 40.065000; // C3H4-A - XW += x[47] * 39.057000; // C3H3 - XW += x[48] * 38.049000; // C3H2 - XW += x[49] * 57.072000; // C3H5O - XW += x[50] * 75.087000; // C3H6OOH2-1 - XW += x[51] * 107.085000; // C3H6OOH2-1O2 - XW += x[52] * 75.087000; // IC3H7O2 - XW += x[53] * 90.078000; // C3KET21 - XW += x[54] * 56.064000; // CH3CHCO - XW += x[55] * 57.116000; // SC4H9 - XW += x[56] * 57.116000; // IC4H9 - XW += x[57] * 57.116000; // TC4H9 - XW += x[58] * 56.108000; // IC4H8 - XW += x[59] * 55.100000; // IC4H7 - XW += x[60] * 89.114000; // TC4H9O2 - XW += x[61] * 89.114000; // IC4H9O2 - XW += x[62] * 89.114000; // IC4H8O2H-I - XW += x[63] * 73.115000; // TC4H9O - XW += x[64] * 90.122000; // TC4H9O2H - XW += x[65] * 71.099000; // IC4H7O - XW += x[66] * 72.107000; // IC3H7CHO - XW += x[67] * 71.099000; // TC3H6CHO - XW += x[68] * 121.112000; // IC4H8OOH-IO2 - XW += x[69] * 104.105000; // IC4KETII - XW += x[70] * 72.107000; // IC4H7OH - XW += x[71] * 71.099000; // IC4H6OH - XW += x[72] * 70.091000; // IC3H5CHO - XW += x[73] * 69.083000; // IC3H5CO - XW += x[74] * 87.098000; // TC3H6OCHO - XW += x[75] * 70.091000; // IC3H6CO - XW += x[76] * 88.106000; // IC4H7OOH - XW += x[77] * 103.097000; // TC3H6O2CHO - XW += x[78] * 57.072000; // CH2CCH2OH - XW += x[79] * 71.143000; // BC5H11 - XW += x[80] * 70.135000; // AC5H10 - XW += x[81] * 70.135000; // BC5H10 - XW += x[82] * 70.135000; // CC5H10 - XW += x[83] * 69.127000; // AC5H9-C - XW += x[84] * 69.127000; // CC5H9-B - XW += x[85] * 85.126000; // AC5H9O-C - XW += x[86] * 85.126000; // CC5H9O-B - XW += x[87] * 57.072000; // CH3CHCHO - XW += x[88] * 84.162000; // BC6H12 - XW += x[89] * 84.162000; // CC6H12 - XW += x[90] * 70.135000; // C5H10-2 - XW += x[91] * 55.100000; // IC4H7-I1 - XW += x[92] * 99.197000; // YC7H15 - XW += x[93] * 98.189000; // XC7H14 - XW += x[94] * 98.189000; // YC7H14 - XW += x[95] * 97.181000; // XC7H13-Z - XW += x[96] * 97.181000; // YC7H13-Y2 - XW += x[97] * 113.180000; // YC7H13O-Y2 - XW += x[98] * 131.195000; // YC7H15O2 - XW += x[99] * 82.146000; // ACC6H10 - XW += x[100] * 81.138000; // ACC6H9-A - XW += x[101] * 81.138000; // ACC6H9-D - XW += x[102] * 71.143000; // NEOC5H11 - XW += x[103] * 103.141000; // NEOC5H11O2 - XW += x[104] * 103.141000; // NEOC5H10OOH - XW += x[105] * 86.134000; // TC4H9CHO - XW += x[106] * 85.126000; // TC4H9CO - XW += x[107] * 114.232000; // IC8H18 - XW += x[108] * 113.224000; // AC8H17 - XW += x[109] * 113.224000; // BC8H17 - XW += x[110] * 113.224000; // CC8H17 - XW += x[111] * 113.224000; // DC8H17 - XW += x[112] * 112.216000; // IC8H16 - XW += x[113] * 112.216000; // JC8H16 - XW += x[114] * 145.222000; // AC8H17O2 - XW += x[115] * 145.222000; // BC8H17O2 - XW += x[116] * 145.222000; // CC8H17O2 - XW += x[117] * 145.222000; // DC8H17O2 - XW += x[118] * 146.230000; // CC8H17O2H - XW += x[119] * 129.223000; // CC8H17O - XW += x[120] * 145.222000; // AC8H16OOH-A - XW += x[121] * 145.222000; // AC8H16OOH-B - XW += x[122] * 145.222000; // AC8H16OOH-C - XW += x[123] * 145.222000; // BC8H16OOH-A - XW += x[124] * 145.222000; // BC8H16OOH-D - XW += x[125] * 145.222000; // CC8H16OOH-A - XW += x[126] * 145.222000; // DC8H16OOH-C - XW += x[127] * 145.222000; // DC8H16OOH-B - XW += x[128] * 128.215000; // IC8ETERAB - XW += x[129] * 128.215000; // IC8ETERAC - XW += x[130] * 128.215000; // IC8ETERBD - XW += x[131] * 177.220000; // AC8H16OOH-BO2 - XW += x[132] * 177.220000; // BC8H16OOH-AO2 - XW += x[133] * 177.220000; // BC8H16OOH-DO2 - XW += x[134] * 177.220000; // CC8H16OOH-AO2 - XW += x[135] * 177.220000; // DC8H16OOH-BO2 - XW += x[136] * 160.213000; // IC8KETAB - XW += x[137] * 160.213000; // IC8KETBA - XW += x[138] * 160.213000; // IC8KETBD - XW += x[139] * 160.213000; // IC8KETDB - XW += x[140] * 113.180000; // IC3H7COC3H6-T - XW += x[141] * 113.180000; // TC4H9COC2H4S - XW += x[142] * 28.014000; // N2 - wtm = XW; -} - -// given c[species]: molar concentration -// returns mean molecular weight (gm/mole) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKMMWC(const amrex::Real c[], amrex::Real& wtm) -{ - // See Eq 5 in CK Manual - amrex::Real W = 0; - amrex::Real sumC = 0; - W += c[0] * 1.008000; // H - W += c[1] * 2.016000; // H2 - W += c[2] * 15.999000; // O - W += c[3] * 31.998000; // O2 - W += c[4] * 17.007000; // OH - W += c[5] * 18.015000; // H2O - W += c[6] * 33.006000; // HO2 - W += c[7] * 34.014000; // H2O2 - W += c[8] * 28.010000; // CO - W += c[9] * 44.009000; // CO2 - W += c[10] * 30.026000; // CH2O - W += c[11] * 29.018000; // HCO - W += c[12] * 62.024000; // HO2CHO - W += c[13] * 61.016000; // O2CHO - W += c[14] * 45.017000; // OCHO - W += c[15] * 31.034000; // CH2OH - W += c[16] * 31.034000; // CH3O - W += c[17] * 48.041000; // CH3O2H - W += c[18] * 47.033000; // CH3O2 - W += c[19] * 16.043000; // CH4 - W += c[20] * 15.035000; // CH3 - W += c[21] * 14.027000; // CH2 - W += c[22] * 14.027000; // CH2(S) - W += c[23] * 30.070000; // C2H6 - W += c[24] * 29.062000; // C2H5 - W += c[25] * 28.054000; // C2H4 - W += c[26] * 27.046000; // C2H3 - W += c[27] * 26.038000; // C2H2 - W += c[28] * 44.053000; // CH3CHO - W += c[29] * 43.045000; // CH3CO - W += c[30] * 42.037000; // CH2CO - W += c[31] * 41.029000; // HCCO - W += c[32] * 45.061000; // C2H5O - W += c[33] * 61.060000; // C2H5O2 - W += c[34] * 43.045000; // C2H3O1-2 - W += c[35] * 58.080000; // CH3COCH3 - W += c[36] * 57.072000; // CH3COCH2 - W += c[37] * 56.064000; // C2H3CHO - W += c[38] * 55.056000; // C2H3CO - W += c[39] * 57.072000; // C2H5CO - W += c[40] * 43.089000; // IC3H7 - W += c[41] * 42.081000; // C3H6 - W += c[42] * 41.073000; // C3H5-A - W += c[43] * 41.073000; // C3H5-S - W += c[44] * 41.073000; // C3H5-T - W += c[45] * 40.065000; // C3H4-P - W += c[46] * 40.065000; // C3H4-A - W += c[47] * 39.057000; // C3H3 - W += c[48] * 38.049000; // C3H2 - W += c[49] * 57.072000; // C3H5O - W += c[50] * 75.087000; // C3H6OOH2-1 - W += c[51] * 107.085000; // C3H6OOH2-1O2 - W += c[52] * 75.087000; // IC3H7O2 - W += c[53] * 90.078000; // C3KET21 - W += c[54] * 56.064000; // CH3CHCO - W += c[55] * 57.116000; // SC4H9 - W += c[56] * 57.116000; // IC4H9 - W += c[57] * 57.116000; // TC4H9 - W += c[58] * 56.108000; // IC4H8 - W += c[59] * 55.100000; // IC4H7 - W += c[60] * 89.114000; // TC4H9O2 - W += c[61] * 89.114000; // IC4H9O2 - W += c[62] * 89.114000; // IC4H8O2H-I - W += c[63] * 73.115000; // TC4H9O - W += c[64] * 90.122000; // TC4H9O2H - W += c[65] * 71.099000; // IC4H7O - W += c[66] * 72.107000; // IC3H7CHO - W += c[67] * 71.099000; // TC3H6CHO - W += c[68] * 121.112000; // IC4H8OOH-IO2 - W += c[69] * 104.105000; // IC4KETII - W += c[70] * 72.107000; // IC4H7OH - W += c[71] * 71.099000; // IC4H6OH - W += c[72] * 70.091000; // IC3H5CHO - W += c[73] * 69.083000; // IC3H5CO - W += c[74] * 87.098000; // TC3H6OCHO - W += c[75] * 70.091000; // IC3H6CO - W += c[76] * 88.106000; // IC4H7OOH - W += c[77] * 103.097000; // TC3H6O2CHO - W += c[78] * 57.072000; // CH2CCH2OH - W += c[79] * 71.143000; // BC5H11 - W += c[80] * 70.135000; // AC5H10 - W += c[81] * 70.135000; // BC5H10 - W += c[82] * 70.135000; // CC5H10 - W += c[83] * 69.127000; // AC5H9-C - W += c[84] * 69.127000; // CC5H9-B - W += c[85] * 85.126000; // AC5H9O-C - W += c[86] * 85.126000; // CC5H9O-B - W += c[87] * 57.072000; // CH3CHCHO - W += c[88] * 84.162000; // BC6H12 - W += c[89] * 84.162000; // CC6H12 - W += c[90] * 70.135000; // C5H10-2 - W += c[91] * 55.100000; // IC4H7-I1 - W += c[92] * 99.197000; // YC7H15 - W += c[93] * 98.189000; // XC7H14 - W += c[94] * 98.189000; // YC7H14 - W += c[95] * 97.181000; // XC7H13-Z - W += c[96] * 97.181000; // YC7H13-Y2 - W += c[97] * 113.180000; // YC7H13O-Y2 - W += c[98] * 131.195000; // YC7H15O2 - W += c[99] * 82.146000; // ACC6H10 - W += c[100] * 81.138000; // ACC6H9-A - W += c[101] * 81.138000; // ACC6H9-D - W += c[102] * 71.143000; // NEOC5H11 - W += c[103] * 103.141000; // NEOC5H11O2 - W += c[104] * 103.141000; // NEOC5H10OOH - W += c[105] * 86.134000; // TC4H9CHO - W += c[106] * 85.126000; // TC4H9CO - W += c[107] * 114.232000; // IC8H18 - W += c[108] * 113.224000; // AC8H17 - W += c[109] * 113.224000; // BC8H17 - W += c[110] * 113.224000; // CC8H17 - W += c[111] * 113.224000; // DC8H17 - W += c[112] * 112.216000; // IC8H16 - W += c[113] * 112.216000; // JC8H16 - W += c[114] * 145.222000; // AC8H17O2 - W += c[115] * 145.222000; // BC8H17O2 - W += c[116] * 145.222000; // CC8H17O2 - W += c[117] * 145.222000; // DC8H17O2 - W += c[118] * 146.230000; // CC8H17O2H - W += c[119] * 129.223000; // CC8H17O - W += c[120] * 145.222000; // AC8H16OOH-A - W += c[121] * 145.222000; // AC8H16OOH-B - W += c[122] * 145.222000; // AC8H16OOH-C - W += c[123] * 145.222000; // BC8H16OOH-A - W += c[124] * 145.222000; // BC8H16OOH-D - W += c[125] * 145.222000; // CC8H16OOH-A - W += c[126] * 145.222000; // DC8H16OOH-C - W += c[127] * 145.222000; // DC8H16OOH-B - W += c[128] * 128.215000; // IC8ETERAB - W += c[129] * 128.215000; // IC8ETERAC - W += c[130] * 128.215000; // IC8ETERBD - W += c[131] * 177.220000; // AC8H16OOH-BO2 - W += c[132] * 177.220000; // BC8H16OOH-AO2 - W += c[133] * 177.220000; // BC8H16OOH-DO2 - W += c[134] * 177.220000; // CC8H16OOH-AO2 - W += c[135] * 177.220000; // DC8H16OOH-BO2 - W += c[136] * 160.213000; // IC8KETAB - W += c[137] * 160.213000; // IC8KETBA - W += c[138] * 160.213000; // IC8KETBD - W += c[139] * 160.213000; // IC8KETDB - W += c[140] * 113.180000; // IC3H7COC3H6-T - W += c[141] * 113.180000; // TC4H9COC2H4S - W += c[142] * 28.014000; // N2 - - for (int id = 0; id < 143; ++id) { - sumC += c[id]; - } - // CK provides no guard against division by zero - wtm = W / sumC; -} - -// get Cp/R as a function of T -// for all species (Eq 19) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPOR(const amrex::Real T, amrex::Real cpor[]) -{ - cp_R(cpor, T); -} - -// get H/RT as a function of T -// for all species (Eq 20) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHORT(const amrex::Real T, amrex::Real hort[]) -{ - speciesEnthalpy(hort, T); -} - -// get S/R as a function of T -// for all species (Eq 21) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSOR(const amrex::Real T, amrex::Real sor[]) -{ - speciesEntropy(sor, T); -} - -// convert y[species] (mass fracs) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTX(const amrex::Real y[], amrex::Real x[]) -{ - amrex::Real YOW = 0; - - for (int i = 0; i < 143; i++) { - YOW += y[i] * imw(i); - } - - amrex::Real YOWINV = 1.0 / YOW; - - for (int i = 0; i < 143; i++) { - x[i] = y[i] * imw(i) * YOWINV; - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real c[]) -{ - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 143; i++) { - c[i] = y[i] * imw(i); - } - for (int i = 0; i < 143; i++) { - YOW += c[i]; - } - - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // Now compute conversion - - for (int i = 0; i < 143; i++) { - c[i] = PWORT * y[i] * imw(i); - } -} - -// convert y[species] (mass fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKYTCR( - const amrex::Real rho, - amrex::Real /*T*/, - const amrex::Real y[], - amrex::Real c[]) -{ - - for (int i = 0; i < 143; i++) { - c[i] = rho * y[i] * imw(i); + // species with midpoint at T=1371 kelvin + if (T < 1371) { + // species 29: CH3CO + result += + y[29] * + (+1.52884150e+00 + 6.85760865e-03 * T - 1.42869159e-06 * T2 - + 1.92921070e-10 * T3 + 9.67672760e-14 * T4 - 3.02546532e+03 * invT) * + 0.0232315019165989; + // species 53: C3KET21 + result += + y[53] * + (+3.55686367e+00 + 1.78538418e-02 * T - 6.49040180e-06 * T2 + + 1.17673858e-09 * T3 - 7.39507614e-14 * T4 - 3.86710975e+04 * invT) * + 0.0111014898199338; + } else { + // species 29: CH3CO + result += + y[29] * + (+5.56682466e+00 + 3.77654335e-03 * T - 8.66555947e-07 * T2 + + 1.01333749e-10 * T3 - 4.71752328e-15 * T4 - 4.76690401e+03 * invT) * + 0.0232315019165989; + // species 53: C3KET21 + result += + y[53] * + (+1.46377776e+01 + 7.20296710e-03 * T - 1.69602694e-06 * T2 + + 2.01769030e-10 * T3 - 9.50591300e-15 * T4 - 4.30657975e+04 * invT) * + 0.0111014898199338; } -} -// convert x[species] (mole fracs) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTY(const amrex::Real x[], amrex::Real y[]) -{ - amrex::Real XW = 0; // See Eq 4, 9 in CK Manual - // Compute mean molecular wt first - XW += x[0] * 1.008000; // H - XW += x[1] * 2.016000; // H2 - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 28.010000; // CO - XW += x[9] * 44.009000; // CO2 - XW += x[10] * 30.026000; // CH2O - XW += x[11] * 29.018000; // HCO - XW += x[12] * 62.024000; // HO2CHO - XW += x[13] * 61.016000; // O2CHO - XW += x[14] * 45.017000; // OCHO - XW += x[15] * 31.034000; // CH2OH - XW += x[16] * 31.034000; // CH3O - XW += x[17] * 48.041000; // CH3O2H - XW += x[18] * 47.033000; // CH3O2 - XW += x[19] * 16.043000; // CH4 - XW += x[20] * 15.035000; // CH3 - XW += x[21] * 14.027000; // CH2 - XW += x[22] * 14.027000; // CH2(S) - XW += x[23] * 30.070000; // C2H6 - XW += x[24] * 29.062000; // C2H5 - XW += x[25] * 28.054000; // C2H4 - XW += x[26] * 27.046000; // C2H3 - XW += x[27] * 26.038000; // C2H2 - XW += x[28] * 44.053000; // CH3CHO - XW += x[29] * 43.045000; // CH3CO - XW += x[30] * 42.037000; // CH2CO - XW += x[31] * 41.029000; // HCCO - XW += x[32] * 45.061000; // C2H5O - XW += x[33] * 61.060000; // C2H5O2 - XW += x[34] * 43.045000; // C2H3O1-2 - XW += x[35] * 58.080000; // CH3COCH3 - XW += x[36] * 57.072000; // CH3COCH2 - XW += x[37] * 56.064000; // C2H3CHO - XW += x[38] * 55.056000; // C2H3CO - XW += x[39] * 57.072000; // C2H5CO - XW += x[40] * 43.089000; // IC3H7 - XW += x[41] * 42.081000; // C3H6 - XW += x[42] * 41.073000; // C3H5-A - XW += x[43] * 41.073000; // C3H5-S - XW += x[44] * 41.073000; // C3H5-T - XW += x[45] * 40.065000; // C3H4-P - XW += x[46] * 40.065000; // C3H4-A - XW += x[47] * 39.057000; // C3H3 - XW += x[48] * 38.049000; // C3H2 - XW += x[49] * 57.072000; // C3H5O - XW += x[50] * 75.087000; // C3H6OOH2-1 - XW += x[51] * 107.085000; // C3H6OOH2-1O2 - XW += x[52] * 75.087000; // IC3H7O2 - XW += x[53] * 90.078000; // C3KET21 - XW += x[54] * 56.064000; // CH3CHCO - XW += x[55] * 57.116000; // SC4H9 - XW += x[56] * 57.116000; // IC4H9 - XW += x[57] * 57.116000; // TC4H9 - XW += x[58] * 56.108000; // IC4H8 - XW += x[59] * 55.100000; // IC4H7 - XW += x[60] * 89.114000; // TC4H9O2 - XW += x[61] * 89.114000; // IC4H9O2 - XW += x[62] * 89.114000; // IC4H8O2H-I - XW += x[63] * 73.115000; // TC4H9O - XW += x[64] * 90.122000; // TC4H9O2H - XW += x[65] * 71.099000; // IC4H7O - XW += x[66] * 72.107000; // IC3H7CHO - XW += x[67] * 71.099000; // TC3H6CHO - XW += x[68] * 121.112000; // IC4H8OOH-IO2 - XW += x[69] * 104.105000; // IC4KETII - XW += x[70] * 72.107000; // IC4H7OH - XW += x[71] * 71.099000; // IC4H6OH - XW += x[72] * 70.091000; // IC3H5CHO - XW += x[73] * 69.083000; // IC3H5CO - XW += x[74] * 87.098000; // TC3H6OCHO - XW += x[75] * 70.091000; // IC3H6CO - XW += x[76] * 88.106000; // IC4H7OOH - XW += x[77] * 103.097000; // TC3H6O2CHO - XW += x[78] * 57.072000; // CH2CCH2OH - XW += x[79] * 71.143000; // BC5H11 - XW += x[80] * 70.135000; // AC5H10 - XW += x[81] * 70.135000; // BC5H10 - XW += x[82] * 70.135000; // CC5H10 - XW += x[83] * 69.127000; // AC5H9-C - XW += x[84] * 69.127000; // CC5H9-B - XW += x[85] * 85.126000; // AC5H9O-C - XW += x[86] * 85.126000; // CC5H9O-B - XW += x[87] * 57.072000; // CH3CHCHO - XW += x[88] * 84.162000; // BC6H12 - XW += x[89] * 84.162000; // CC6H12 - XW += x[90] * 70.135000; // C5H10-2 - XW += x[91] * 55.100000; // IC4H7-I1 - XW += x[92] * 99.197000; // YC7H15 - XW += x[93] * 98.189000; // XC7H14 - XW += x[94] * 98.189000; // YC7H14 - XW += x[95] * 97.181000; // XC7H13-Z - XW += x[96] * 97.181000; // YC7H13-Y2 - XW += x[97] * 113.180000; // YC7H13O-Y2 - XW += x[98] * 131.195000; // YC7H15O2 - XW += x[99] * 82.146000; // ACC6H10 - XW += x[100] * 81.138000; // ACC6H9-A - XW += x[101] * 81.138000; // ACC6H9-D - XW += x[102] * 71.143000; // NEOC5H11 - XW += x[103] * 103.141000; // NEOC5H11O2 - XW += x[104] * 103.141000; // NEOC5H10OOH - XW += x[105] * 86.134000; // TC4H9CHO - XW += x[106] * 85.126000; // TC4H9CO - XW += x[107] * 114.232000; // IC8H18 - XW += x[108] * 113.224000; // AC8H17 - XW += x[109] * 113.224000; // BC8H17 - XW += x[110] * 113.224000; // CC8H17 - XW += x[111] * 113.224000; // DC8H17 - XW += x[112] * 112.216000; // IC8H16 - XW += x[113] * 112.216000; // JC8H16 - XW += x[114] * 145.222000; // AC8H17O2 - XW += x[115] * 145.222000; // BC8H17O2 - XW += x[116] * 145.222000; // CC8H17O2 - XW += x[117] * 145.222000; // DC8H17O2 - XW += x[118] * 146.230000; // CC8H17O2H - XW += x[119] * 129.223000; // CC8H17O - XW += x[120] * 145.222000; // AC8H16OOH-A - XW += x[121] * 145.222000; // AC8H16OOH-B - XW += x[122] * 145.222000; // AC8H16OOH-C - XW += x[123] * 145.222000; // BC8H16OOH-A - XW += x[124] * 145.222000; // BC8H16OOH-D - XW += x[125] * 145.222000; // CC8H16OOH-A - XW += x[126] * 145.222000; // DC8H16OOH-C - XW += x[127] * 145.222000; // DC8H16OOH-B - XW += x[128] * 128.215000; // IC8ETERAB - XW += x[129] * 128.215000; // IC8ETERAC - XW += x[130] * 128.215000; // IC8ETERBD - XW += x[131] * 177.220000; // AC8H16OOH-BO2 - XW += x[132] * 177.220000; // BC8H16OOH-AO2 - XW += x[133] * 177.220000; // BC8H16OOH-DO2 - XW += x[134] * 177.220000; // CC8H16OOH-AO2 - XW += x[135] * 177.220000; // DC8H16OOH-BO2 - XW += x[136] * 160.213000; // IC8KETAB - XW += x[137] * 160.213000; // IC8KETBA - XW += x[138] * 160.213000; // IC8KETBD - XW += x[139] * 160.213000; // IC8KETDB - XW += x[140] * 113.180000; // IC3H7COC3H6-T - XW += x[141] * 113.180000; // TC4H9COC2H4S - XW += x[142] * 28.014000; // N2 - // Now compute conversion - amrex::Real XWinv = 1.0 / XW; - y[0] = x[0] * 1.008000 * XWinv; - y[1] = x[1] * 2.016000 * XWinv; - y[2] = x[2] * 15.999000 * XWinv; - y[3] = x[3] * 31.998000 * XWinv; - y[4] = x[4] * 17.007000 * XWinv; - y[5] = x[5] * 18.015000 * XWinv; - y[6] = x[6] * 33.006000 * XWinv; - y[7] = x[7] * 34.014000 * XWinv; - y[8] = x[8] * 28.010000 * XWinv; - y[9] = x[9] * 44.009000 * XWinv; - y[10] = x[10] * 30.026000 * XWinv; - y[11] = x[11] * 29.018000 * XWinv; - y[12] = x[12] * 62.024000 * XWinv; - y[13] = x[13] * 61.016000 * XWinv; - y[14] = x[14] * 45.017000 * XWinv; - y[15] = x[15] * 31.034000 * XWinv; - y[16] = x[16] * 31.034000 * XWinv; - y[17] = x[17] * 48.041000 * XWinv; - y[18] = x[18] * 47.033000 * XWinv; - y[19] = x[19] * 16.043000 * XWinv; - y[20] = x[20] * 15.035000 * XWinv; - y[21] = x[21] * 14.027000 * XWinv; - y[22] = x[22] * 14.027000 * XWinv; - y[23] = x[23] * 30.070000 * XWinv; - y[24] = x[24] * 29.062000 * XWinv; - y[25] = x[25] * 28.054000 * XWinv; - y[26] = x[26] * 27.046000 * XWinv; - y[27] = x[27] * 26.038000 * XWinv; - y[28] = x[28] * 44.053000 * XWinv; - y[29] = x[29] * 43.045000 * XWinv; - y[30] = x[30] * 42.037000 * XWinv; - y[31] = x[31] * 41.029000 * XWinv; - y[32] = x[32] * 45.061000 * XWinv; - y[33] = x[33] * 61.060000 * XWinv; - y[34] = x[34] * 43.045000 * XWinv; - y[35] = x[35] * 58.080000 * XWinv; - y[36] = x[36] * 57.072000 * XWinv; - y[37] = x[37] * 56.064000 * XWinv; - y[38] = x[38] * 55.056000 * XWinv; - y[39] = x[39] * 57.072000 * XWinv; - y[40] = x[40] * 43.089000 * XWinv; - y[41] = x[41] * 42.081000 * XWinv; - y[42] = x[42] * 41.073000 * XWinv; - y[43] = x[43] * 41.073000 * XWinv; - y[44] = x[44] * 41.073000 * XWinv; - y[45] = x[45] * 40.065000 * XWinv; - y[46] = x[46] * 40.065000 * XWinv; - y[47] = x[47] * 39.057000 * XWinv; - y[48] = x[48] * 38.049000 * XWinv; - y[49] = x[49] * 57.072000 * XWinv; - y[50] = x[50] * 75.087000 * XWinv; - y[51] = x[51] * 107.085000 * XWinv; - y[52] = x[52] * 75.087000 * XWinv; - y[53] = x[53] * 90.078000 * XWinv; - y[54] = x[54] * 56.064000 * XWinv; - y[55] = x[55] * 57.116000 * XWinv; - y[56] = x[56] * 57.116000 * XWinv; - y[57] = x[57] * 57.116000 * XWinv; - y[58] = x[58] * 56.108000 * XWinv; - y[59] = x[59] * 55.100000 * XWinv; - y[60] = x[60] * 89.114000 * XWinv; - y[61] = x[61] * 89.114000 * XWinv; - y[62] = x[62] * 89.114000 * XWinv; - y[63] = x[63] * 73.115000 * XWinv; - y[64] = x[64] * 90.122000 * XWinv; - y[65] = x[65] * 71.099000 * XWinv; - y[66] = x[66] * 72.107000 * XWinv; - y[67] = x[67] * 71.099000 * XWinv; - y[68] = x[68] * 121.112000 * XWinv; - y[69] = x[69] * 104.105000 * XWinv; - y[70] = x[70] * 72.107000 * XWinv; - y[71] = x[71] * 71.099000 * XWinv; - y[72] = x[72] * 70.091000 * XWinv; - y[73] = x[73] * 69.083000 * XWinv; - y[74] = x[74] * 87.098000 * XWinv; - y[75] = x[75] * 70.091000 * XWinv; - y[76] = x[76] * 88.106000 * XWinv; - y[77] = x[77] * 103.097000 * XWinv; - y[78] = x[78] * 57.072000 * XWinv; - y[79] = x[79] * 71.143000 * XWinv; - y[80] = x[80] * 70.135000 * XWinv; - y[81] = x[81] * 70.135000 * XWinv; - y[82] = x[82] * 70.135000 * XWinv; - y[83] = x[83] * 69.127000 * XWinv; - y[84] = x[84] * 69.127000 * XWinv; - y[85] = x[85] * 85.126000 * XWinv; - y[86] = x[86] * 85.126000 * XWinv; - y[87] = x[87] * 57.072000 * XWinv; - y[88] = x[88] * 84.162000 * XWinv; - y[89] = x[89] * 84.162000 * XWinv; - y[90] = x[90] * 70.135000 * XWinv; - y[91] = x[91] * 55.100000 * XWinv; - y[92] = x[92] * 99.197000 * XWinv; - y[93] = x[93] * 98.189000 * XWinv; - y[94] = x[94] * 98.189000 * XWinv; - y[95] = x[95] * 97.181000 * XWinv; - y[96] = x[96] * 97.181000 * XWinv; - y[97] = x[97] * 113.180000 * XWinv; - y[98] = x[98] * 131.195000 * XWinv; - y[99] = x[99] * 82.146000 * XWinv; - y[100] = x[100] * 81.138000 * XWinv; - y[101] = x[101] * 81.138000 * XWinv; - y[102] = x[102] * 71.143000 * XWinv; - y[103] = x[103] * 103.141000 * XWinv; - y[104] = x[104] * 103.141000 * XWinv; - y[105] = x[105] * 86.134000 * XWinv; - y[106] = x[106] * 85.126000 * XWinv; - y[107] = x[107] * 114.232000 * XWinv; - y[108] = x[108] * 113.224000 * XWinv; - y[109] = x[109] * 113.224000 * XWinv; - y[110] = x[110] * 113.224000 * XWinv; - y[111] = x[111] * 113.224000 * XWinv; - y[112] = x[112] * 112.216000 * XWinv; - y[113] = x[113] * 112.216000 * XWinv; - y[114] = x[114] * 145.222000 * XWinv; - y[115] = x[115] * 145.222000 * XWinv; - y[116] = x[116] * 145.222000 * XWinv; - y[117] = x[117] * 145.222000 * XWinv; - y[118] = x[118] * 146.230000 * XWinv; - y[119] = x[119] * 129.223000 * XWinv; - y[120] = x[120] * 145.222000 * XWinv; - y[121] = x[121] * 145.222000 * XWinv; - y[122] = x[122] * 145.222000 * XWinv; - y[123] = x[123] * 145.222000 * XWinv; - y[124] = x[124] * 145.222000 * XWinv; - y[125] = x[125] * 145.222000 * XWinv; - y[126] = x[126] * 145.222000 * XWinv; - y[127] = x[127] * 145.222000 * XWinv; - y[128] = x[128] * 128.215000 * XWinv; - y[129] = x[129] * 128.215000 * XWinv; - y[130] = x[130] * 128.215000 * XWinv; - y[131] = x[131] * 177.220000 * XWinv; - y[132] = x[132] * 177.220000 * XWinv; - y[133] = x[133] * 177.220000 * XWinv; - y[134] = x[134] * 177.220000 * XWinv; - y[135] = x[135] * 177.220000 * XWinv; - y[136] = x[136] * 160.213000 * XWinv; - y[137] = x[137] * 160.213000 * XWinv; - y[138] = x[138] * 160.213000 * XWinv; - y[139] = x[139] * 160.213000 * XWinv; - y[140] = x[140] * 113.180000 * XWinv; - y[141] = x[141] * 113.180000 * XWinv; - y[142] = x[142] * 28.014000 * XWinv; -} + // species with midpoint at T=1393 kelvin + if (T < 1393) { + // species 32: C2H5O + result += + y[32] * + (-7.12570978e-01 + 1.43250459e-02 * T - 6.12856693e-06 * T2 + + 1.50774045e-09 * T3 - 1.60912529e-13 * T4 - 3.35717377e+03 * invT) * + 0.0221921395441735; + // species 37: C2H3CHO + result += + y[37] * + (-7.07644838e-01 + 1.77160709e-02 * T - 9.83121080e-06 * T2 + + 3.20250310e-09 * T3 - 4.52288216e-13 * T4 - 1.16521584e+04 * invT) * + 0.0178367579908676; + // species 59: IC4H7 + result += + y[59] * + (-1.00072088e+00 + 2.18247865e-02 * T - 1.05461959e-05 * T2 + + 3.09962457e-09 * T3 - 4.08756720e-13 * T4 + 1.43654373e+04 * invT) * + 0.0181488203266788; + // species 82: CC5H10 + result += + y[82] * + (-2.83685605e+00 + 3.03854733e-02 * T - 1.40530859e-05 * T2 + + 3.90259930e-09 * T3 - 4.86285532e-13 * T4 - 5.34864282e+03 * invT) * + 0.0142582162971412; + // species 89: CC6H12 + result += + y[89] * + (-2.31890347e+00 + 3.42987259e-02 * T - 1.46627225e-05 * T2 + + 3.68229763e-09 * T3 - 4.11589010e-13 * T4 - 9.79395525e+03 * invT) * + 0.0118818469142844; + // species 104: NEOC5H10OOH + result += + y[104] * + (-1.60522094e+00 + 3.97956288e-02 * T - 2.07921904e-05 * T2 + + 6.34734905e-09 * T3 - 8.45162208e-13 * T4 - 8.28955104e+03 * invT) * + 0.0096954654308180; + // species 109: BC8H17 + result += + y[109] * + (-4.09104262e+00 + 5.11594480e-02 * T - 2.28286291e-05 * T2 + + 5.75459850e-09 * T3 - 6.14026160e-13 * T4 - 6.62829069e+03 * invT) * + 0.0088320497421041; + // species 114: AC8H17O2 + result += + y[114] * + (-2.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + + 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - 2.37742056e+04 * invT) * + 0.0068860090068998; + // species 117: DC8H17O2 + result += + y[117] * + (-2.78614072e+00 + 5.73774515e-02 * T - 2.83534906e-05 * T2 + + 8.35102338e-09 * T3 - 1.09034646e-12 * T4 - 2.37742056e+04 * invT) * + 0.0068860090068998; + // species 131: AC8H16OOH-BO2 + result += + y[131] * + (-2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - 3.67109267e+04 * invT) * + 0.0056427039837490; + // species 132: BC8H16OOH-AO2 + result += + y[132] * + (-2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - 3.67109267e+04 * invT) * + 0.0056427039837490; + // species 133: BC8H16OOH-DO2 + result += + y[133] * + (-2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - 3.67109267e+04 * invT) * + 0.0056427039837490; + // species 135: DC8H16OOH-BO2 + result += + y[135] * + (-2.29316549e+00 + 6.63812575e-02 * T - 3.58012093e-05 * T2 + + 1.13661222e-08 * T3 - 1.57395376e-12 * T4 - 3.67109267e+04 * invT) * + 0.0056427039837490; + // species 137: IC8KETBA + result += + y[137] * + (-4.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + + 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - 5.32214668e+04 * invT) * + 0.0062416907491901; + // species 138: IC8KETBD + result += + y[138] * + (-4.65722567e+00 + 6.35798385e-02 * T - 3.35775407e-05 * T2 + + 1.03341986e-08 * T3 - 1.38477315e-12 * T4 - 5.32214668e+04 * invT) * + 0.0062416907491901; + } else { + // species 32: C2H5O + result += + y[32] * + (+7.23717244e+00 + 5.54429395e-03 * T - 1.26269457e-06 * T2 + + 1.46903368e-10 * T3 - 6.81425778e-15 * T4 - 6.22948597e+03 * invT) * + 0.0221921395441735; + // species 37: C2H3CHO + result += + y[37] * + (+9.41849590e+00 + 4.74481661e-03 * T - 1.09770176e-06 * T2 + + 1.29069801e-10 * T3 - 6.03174582e-15 * T4 - 1.49630281e+04 * invT) * + 0.0178367579908676; + // species 59: IC4H7 + result += + y[59] * + (+1.06382753e+01 + 7.88406495e-03 * T - 1.79512953e-06 * T2 + + 2.08793232e-10 * T3 - 9.68282166e-15 * T4 + 1.03408230e+04 * invT) * + 0.0181488203266788; + // species 82: CC5H10 + result += + y[82] * + (+1.36491909e+01 + 1.12711030e-02 * T - 2.57351000e-06 * T2 + + 2.99896510e-10 * T3 - 1.39263549e-14 * T4 - 1.11652332e+04 * invT) * + 0.0142582162971412; + // species 89: CC6H12 + result += + y[89] * + (+1.62953713e+01 + 1.37452233e-02 * T - 3.14071291e-06 * T2 + + 3.66160573e-10 * T3 - 1.70085514e-14 * T4 - 1.65683634e+04 * invT) * + 0.0118818469142844; + // species 104: NEOC5H10OOH + result += + y[104] * + (+2.15938496e+01 + 1.13267780e-02 * T - 2.62348131e-06 * T2 + + 3.08716153e-10 * T3 - 1.44349894e-14 * T4 - 1.60940953e+04 * invT) * + 0.0096954654308180; + // species 109: BC8H17 + result += + y[109] * + (+2.54569179e+01 + 1.77710376e-02 * T - 4.01736613e-06 * T2 + + 4.65223392e-10 * T3 - 2.15143788e-14 * T4 - 1.70392791e+04 * invT) * + 0.0088320497421041; + // species 114: AC8H17O2 + result += + y[114] * + (+2.92815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + + 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - 3.48032462e+04 * invT) * + 0.0068860090068998; + // species 117: DC8H17O2 + result += + y[117] * + (+2.92815958e+01 + 1.89364536e-02 * T - 4.34894610e-06 * T2 + + 5.08810532e-10 * T3 - 2.36942534e-14 * T4 - 3.48032462e+04 * invT) * + 0.0068860090068998; + // species 131: AC8H16OOH-BO2 + result += + y[131] * + (+3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - 4.93845688e+04 * invT) * + 0.0056427039837490; + // species 132: BC8H16OOH-AO2 + result += + y[132] * + (+3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - 4.93845688e+04 * invT) * + 0.0056427039837490; + // species 133: BC8H16OOH-DO2 + result += + y[133] * + (+3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - 4.93845688e+04 * invT) * + 0.0056427039837490; + // species 135: DC8H16OOH-BO2 + result += + y[135] * + (+3.58372436e+01 + 1.85370962e-02 * T - 4.29660107e-06 * T2 + + 5.05824375e-10 * T3 - 2.36582912e-14 * T4 - 4.93845688e+04 * invT) * + 0.0056427039837490; + // species 137: IC8KETBA + result += + y[137] * + (+3.26880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + + 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - 6.57501190e+04 * invT) * + 0.0062416907491901; + // species 138: IC8KETBD + result += + y[138] * + (+3.26880261e+01 + 1.75765408e-02 * T - 4.08165440e-06 * T2 + + 4.81148072e-10 * T3 - 2.25251860e-14 * T4 - 6.57501190e+04 * invT) * + 0.0062416907491901; + } -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT + // species with midpoint at T=1492 kelvin + if (T < 1492) { + // species 34: C2H3O1-2 + result += + y[34] * + (-2.62965122e+00 + 1.46727743e-02 * T - 8.12458500e-06 * T2 + + 2.51305812e-09 * T3 - 3.22518072e-13 * T4 + 1.52459425e+04 * invT) * + 0.0232315019165989; + } else { + // species 34: C2H3O1-2 + result += + y[34] * + (+5.88486471e+00 + 3.47360250e-03 * T - 7.44048993e-07 * T2 + + 8.30476918e-11 * T3 - 3.74249110e-15 * T4 + 1.26442200e+04 * invT) * + 0.0232315019165989; + } - // Compute conversion, see Eq 10 - for (int id = 0; id < 143; ++id) { - c[id] = x[id] * PORT; + // species with midpoint at T=1382 kelvin + if (T < 1382) { + // species 35: CH3COCH3 + result += + y[35] * + (+2.45274080e-01 + 1.49880127e-02 * T - 4.66755537e-06 * T2 + + 5.41133780e-10 * T3 + 2.55274590e-14 * T4 - 2.78348727e+04 * invT) * + 0.0172176308539945; + // species 44: C3H5-T + result += + y[44] * + (+1.17916644e+00 + 1.01913311e-02 * T - 2.63804611e-06 * T2 + + 1.19226547e-10 * T3 + 5.40797072e-14 * T4 + 2.96002535e+04 * invT) * + 0.0243468945535997; + } else { + // species 35: CH3COCH3 + result += + y[35] * + (+8.62674379e+00 + 7.27596225e-03 * T - 1.65916486e-06 * T2 + + 1.93198648e-10 * T3 - 8.96734330e-15 * T4 - 3.11862263e+04 * invT) * + 0.0172176308539945; + // species 44: C3H5-T + result += + y[44] * + (+6.37492443e+00 + 5.87550305e-03 * T - 1.33340428e-06 * T2 + + 1.54736849e-10 * T3 - 7.16430036e-15 * T4 + 2.73982108e+04 * invT) * + 0.0243468945535997; } -} -// convert x[species] (mole fracs) to c[species] (molar conc) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKXTCR( - const amrex::Real rho, - const amrex::Real /*T*/, - const amrex::Real x[], - amrex::Real c[]) -{ - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 1.008000; // H - XW += x[1] * 2.016000; // H2 - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 28.010000; // CO - XW += x[9] * 44.009000; // CO2 - XW += x[10] * 30.026000; // CH2O - XW += x[11] * 29.018000; // HCO - XW += x[12] * 62.024000; // HO2CHO - XW += x[13] * 61.016000; // O2CHO - XW += x[14] * 45.017000; // OCHO - XW += x[15] * 31.034000; // CH2OH - XW += x[16] * 31.034000; // CH3O - XW += x[17] * 48.041000; // CH3O2H - XW += x[18] * 47.033000; // CH3O2 - XW += x[19] * 16.043000; // CH4 - XW += x[20] * 15.035000; // CH3 - XW += x[21] * 14.027000; // CH2 - XW += x[22] * 14.027000; // CH2(S) - XW += x[23] * 30.070000; // C2H6 - XW += x[24] * 29.062000; // C2H5 - XW += x[25] * 28.054000; // C2H4 - XW += x[26] * 27.046000; // C2H3 - XW += x[27] * 26.038000; // C2H2 - XW += x[28] * 44.053000; // CH3CHO - XW += x[29] * 43.045000; // CH3CO - XW += x[30] * 42.037000; // CH2CO - XW += x[31] * 41.029000; // HCCO - XW += x[32] * 45.061000; // C2H5O - XW += x[33] * 61.060000; // C2H5O2 - XW += x[34] * 43.045000; // C2H3O1-2 - XW += x[35] * 58.080000; // CH3COCH3 - XW += x[36] * 57.072000; // CH3COCH2 - XW += x[37] * 56.064000; // C2H3CHO - XW += x[38] * 55.056000; // C2H3CO - XW += x[39] * 57.072000; // C2H5CO - XW += x[40] * 43.089000; // IC3H7 - XW += x[41] * 42.081000; // C3H6 - XW += x[42] * 41.073000; // C3H5-A - XW += x[43] * 41.073000; // C3H5-S - XW += x[44] * 41.073000; // C3H5-T - XW += x[45] * 40.065000; // C3H4-P - XW += x[46] * 40.065000; // C3H4-A - XW += x[47] * 39.057000; // C3H3 - XW += x[48] * 38.049000; // C3H2 - XW += x[49] * 57.072000; // C3H5O - XW += x[50] * 75.087000; // C3H6OOH2-1 - XW += x[51] * 107.085000; // C3H6OOH2-1O2 - XW += x[52] * 75.087000; // IC3H7O2 - XW += x[53] * 90.078000; // C3KET21 - XW += x[54] * 56.064000; // CH3CHCO - XW += x[55] * 57.116000; // SC4H9 - XW += x[56] * 57.116000; // IC4H9 - XW += x[57] * 57.116000; // TC4H9 - XW += x[58] * 56.108000; // IC4H8 - XW += x[59] * 55.100000; // IC4H7 - XW += x[60] * 89.114000; // TC4H9O2 - XW += x[61] * 89.114000; // IC4H9O2 - XW += x[62] * 89.114000; // IC4H8O2H-I - XW += x[63] * 73.115000; // TC4H9O - XW += x[64] * 90.122000; // TC4H9O2H - XW += x[65] * 71.099000; // IC4H7O - XW += x[66] * 72.107000; // IC3H7CHO - XW += x[67] * 71.099000; // TC3H6CHO - XW += x[68] * 121.112000; // IC4H8OOH-IO2 - XW += x[69] * 104.105000; // IC4KETII - XW += x[70] * 72.107000; // IC4H7OH - XW += x[71] * 71.099000; // IC4H6OH - XW += x[72] * 70.091000; // IC3H5CHO - XW += x[73] * 69.083000; // IC3H5CO - XW += x[74] * 87.098000; // TC3H6OCHO - XW += x[75] * 70.091000; // IC3H6CO - XW += x[76] * 88.106000; // IC4H7OOH - XW += x[77] * 103.097000; // TC3H6O2CHO - XW += x[78] * 57.072000; // CH2CCH2OH - XW += x[79] * 71.143000; // BC5H11 - XW += x[80] * 70.135000; // AC5H10 - XW += x[81] * 70.135000; // BC5H10 - XW += x[82] * 70.135000; // CC5H10 - XW += x[83] * 69.127000; // AC5H9-C - XW += x[84] * 69.127000; // CC5H9-B - XW += x[85] * 85.126000; // AC5H9O-C - XW += x[86] * 85.126000; // CC5H9O-B - XW += x[87] * 57.072000; // CH3CHCHO - XW += x[88] * 84.162000; // BC6H12 - XW += x[89] * 84.162000; // CC6H12 - XW += x[90] * 70.135000; // C5H10-2 - XW += x[91] * 55.100000; // IC4H7-I1 - XW += x[92] * 99.197000; // YC7H15 - XW += x[93] * 98.189000; // XC7H14 - XW += x[94] * 98.189000; // YC7H14 - XW += x[95] * 97.181000; // XC7H13-Z - XW += x[96] * 97.181000; // YC7H13-Y2 - XW += x[97] * 113.180000; // YC7H13O-Y2 - XW += x[98] * 131.195000; // YC7H15O2 - XW += x[99] * 82.146000; // ACC6H10 - XW += x[100] * 81.138000; // ACC6H9-A - XW += x[101] * 81.138000; // ACC6H9-D - XW += x[102] * 71.143000; // NEOC5H11 - XW += x[103] * 103.141000; // NEOC5H11O2 - XW += x[104] * 103.141000; // NEOC5H10OOH - XW += x[105] * 86.134000; // TC4H9CHO - XW += x[106] * 85.126000; // TC4H9CO - XW += x[107] * 114.232000; // IC8H18 - XW += x[108] * 113.224000; // AC8H17 - XW += x[109] * 113.224000; // BC8H17 - XW += x[110] * 113.224000; // CC8H17 - XW += x[111] * 113.224000; // DC8H17 - XW += x[112] * 112.216000; // IC8H16 - XW += x[113] * 112.216000; // JC8H16 - XW += x[114] * 145.222000; // AC8H17O2 - XW += x[115] * 145.222000; // BC8H17O2 - XW += x[116] * 145.222000; // CC8H17O2 - XW += x[117] * 145.222000; // DC8H17O2 - XW += x[118] * 146.230000; // CC8H17O2H - XW += x[119] * 129.223000; // CC8H17O - XW += x[120] * 145.222000; // AC8H16OOH-A - XW += x[121] * 145.222000; // AC8H16OOH-B - XW += x[122] * 145.222000; // AC8H16OOH-C - XW += x[123] * 145.222000; // BC8H16OOH-A - XW += x[124] * 145.222000; // BC8H16OOH-D - XW += x[125] * 145.222000; // CC8H16OOH-A - XW += x[126] * 145.222000; // DC8H16OOH-C - XW += x[127] * 145.222000; // DC8H16OOH-B - XW += x[128] * 128.215000; // IC8ETERAB - XW += x[129] * 128.215000; // IC8ETERAC - XW += x[130] * 128.215000; // IC8ETERBD - XW += x[131] * 177.220000; // AC8H16OOH-BO2 - XW += x[132] * 177.220000; // BC8H16OOH-AO2 - XW += x[133] * 177.220000; // BC8H16OOH-DO2 - XW += x[134] * 177.220000; // CC8H16OOH-AO2 - XW += x[135] * 177.220000; // DC8H16OOH-BO2 - XW += x[136] * 160.213000; // IC8KETAB - XW += x[137] * 160.213000; // IC8KETBA - XW += x[138] * 160.213000; // IC8KETBD - XW += x[139] * 160.213000; // IC8KETDB - XW += x[140] * 113.180000; // IC3H7COC3H6-T - XW += x[141] * 113.180000; // TC4H9COC2H4S - XW += x[142] * 28.014000; // N2 - ROW = rho / XW; + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 36: CH3COCH2 + result += + y[36] * + (+2.23372510e-01 + 1.62273371e-02 * T - 7.11808393e-06 * T2 + + 1.74194434e-09 * T3 - 1.79832060e-13 * T4 - 6.59419324e+03 * invT) * + 0.0175217269414073; + // species 41: C3H6 + result += + y[41] * + (-6.05384556e-01 + 1.44553831e-02 * T - 5.16289360e-06 * T2 + + 9.72035522e-10 * T3 - 6.75780704e-14 * T4 + 1.17760132e+03 * invT) * + 0.0237636938285687; + // species 52: IC3H7O2 + result += + y[52] * + (+4.99416390e-01 + 2.21540602e-02 * T - 1.07471485e-05 * T2 + + 3.24217840e-09 * T3 - 4.46741138e-13 * T4 - 1.02587980e+04 * invT) * + 0.0133178845872122; + // species 58: IC4H8 + result += + y[58] * + (-6.15668270e-02 + 1.95273643e-02 * T - 7.21457160e-06 * T2 + + 1.46816769e-09 * T3 - 1.22887096e-13 * T4 - 3.95452013e+03 * invT) * + 0.0178227703714265; + // species 60: TC4H9O2 + result += + y[60] * + (+8.74258300e-02 + 2.91390354e-02 * T - 1.44430899e-05 * T2 + + 4.42231338e-09 * T3 - 6.13539212e-13 * T4 - 1.49456640e+04 * invT) * + 0.0112215813452432; + // species 62: IC4H8O2H-I + result += + y[62] * + (-5.21520700e-03 + 2.94606120e-02 * T - 1.41734075e-05 * T2 + + 4.03426435e-09 * T3 - 5.11809804e-13 * T4 - 4.08029057e+03 * invT) * + 0.0112215813452432; + } else { + // species 36: CH3COCH2 + result += + y[36] * + (+9.88924770e+00 + 5.57703375e-03 * T - 1.28505595e-06 * T2 + + 1.50708512e-10 * T3 - 7.03066898e-15 * T4 - 1.00741464e+04 * invT) * + 0.0175217269414073; + // species 41: C3H6 + result += + y[41] * + (+7.01595958e+00 + 6.85118170e-03 * T - 1.55416578e-06 * T2 + + 1.80313601e-10 * T3 - 8.34740252e-15 * T4 - 1.76749303e+03 * invT) * + 0.0237636938285687; + // species 52: IC3H7O2 + result += + y[52] * + (+1.22493493e+01 + 8.20410950e-03 * T - 1.89144021e-06 * T2 + + 2.21834085e-10 * T3 - 1.03472307e-14 * T4 - 1.44109855e+04 * invT) * + 0.0133178845872122; + // species 58: IC4H8 + result += + y[58] * + (+1.02258330e+01 + 9.08978990e-03 * T - 2.06782864e-06 * T2 + + 2.40361115e-10 * T3 - 1.11417611e-14 * T4 - 7.90617899e+03 * invT) * + 0.0178227703714265; + // species 60: TC4H9O2 + result += + y[60] * + (+1.57061556e+01 + 1.03663890e-02 * T - 2.39198723e-06 * T2 + + 2.80706183e-10 * T3 - 1.30988277e-14 * T4 - 2.04046924e+04 * invT) * + 0.0112215813452432; + // species 62: IC4H8O2H-I + result += + y[62] * + (+1.70246456e+01 + 9.68341320e-03 * T - 2.24892165e-06 * T2 + + 2.65100322e-10 * T3 - 1.24101289e-14 * T4 - 1.00858977e+04 * invT) * + 0.0112215813452432; + } - // Compute conversion, see Eq 11 - for (int id = 0; id < 143; ++id) { - c[id] = x[id] * ROW; + // species with midpoint at T=1402 kelvin + if (T < 1402) { + // species 38: C2H3CO + result += + y[38] * + (+3.62420130e-01 + 1.57636986e-02 * T - 1.00072978e-05 * T2 + + 3.70417780e-09 * T3 - 5.75943060e-13 * T4 + 4.25770215e+03 * invT) * + 0.0181633246149375; + } else { + // species 38: C2H3CO + result += + y[38] * + (+8.37467676e+00 + 3.95648450e-03 * T - 8.90660933e-07 * T2 + + 1.02778857e-10 * T3 - 4.73957962e-15 * T4 + 1.92969514e+03 * invT) * + 0.0181633246149375; } -} -// convert c[species] (molar conc) to x[species] (mole fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTX(const amrex::Real c[], amrex::Real x[]) -{ - amrex::Real sumC = 0; + // species with midpoint at T=1362 kelvin + if (T < 1362) { + // species 39: C2H5CO + result += + y[39] * + (+7.35352246e+00 - 2.04369864e-03 * T + 1.21405985e-05 * T2 - + 6.81144282e-09 * T3 + 1.21288053e-12 * T4 - 6.58577307e+03 * invT) * + 0.0175217269414073; + } else { + // species 39: C2H5CO + result += + y[39] * + (+9.01474180e+00 + 8.07639805e-03 * T - 2.20992041e-06 * T2 + + 2.88226667e-10 * T3 - 1.44252692e-14 * T4 - 1.00430305e+04 * invT) * + 0.0175217269414073; + } - // compute sum of c - for (int id = 0; id < 143; ++id) { - sumC += c[id]; + // species with midpoint at T=1373 kelvin + if (T < 1373) { + // species 40: IC3H7 + result += + y[40] * + (+6.34175890e-01 + 1.20085686e-02 * T - 1.57602689e-06 * T2 - + 8.10886507e-10 * T3 + 2.47078088e-13 * T4 + 9.20752889e+03 * invT) * + 0.0232077792476038; + } else { + // species 40: IC3H7 + result += + y[40] * + (+7.14705217e+00 + 7.93635530e-03 * T - 1.81537180e-06 * T2 + + 2.11801922e-10 * T3 - 9.84357504e-15 * T4 + 6.18073367e+03 * invT) * + 0.0232077792476038; } - // See Eq 13 - amrex::Real sumCinv = 1.0 / sumC; - for (int id = 0; id < 143; ++id) { - x[id] = c[id] * sumCinv; + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 42: C3H5-A + result += + y[42] * + (-1.52913196e+00 + 1.67279550e-02 * T - 8.44670090e-06 * T2 + + 2.57164385e-09 * T3 - 3.46516680e-13 * T4 + 1.94941423e+04 * invT) * + 0.0243468945535997; + // species 63: TC4H9O + result += + y[63] * + (-1.53208407e+00 + 2.85806734e-02 * T - 1.40059076e-05 * T2 + + 4.09363563e-09 * T3 - 5.28249400e-13 * T4 - 1.34963439e+04 * invT) * + 0.0136770840456815; + // species 73: IC3H5CO + result += + y[73] * + (+8.50970690e-01 + 2.09427923e-02 * T - 1.20851244e-05 * T2 + + 4.14226648e-09 * T3 - 6.11701692e-13 * T4 + 1.70381441e+02 * invT) * + 0.0144753412561701; + // species 75: IC3H6CO + result += + y[75] * + (+1.28039055e+00 + 2.08508495e-02 * T - 1.08363220e-05 * T2 + + 3.43108548e-09 * T3 - 4.81146264e-13 * T4 - 1.63939712e+04 * invT) * + 0.0142671669686550; + // species 106: TC4H9CO + result += + y[106] * + (-1.97783336e+00 + 3.20286742e-02 * T - 1.55469623e-05 * T2 + + 4.30356705e-09 * T3 - 5.11362610e-13 * T4 - 1.29463546e+04 * invT) * + 0.0117472922491366; + // species 113: JC8H16 + result += + y[113] * + (-4.31862122e+00 + 5.21576525e-02 * T - 2.54921004e-05 * T2 + + 7.30423047e-09 * T3 - 9.13827724e-13 * T4 - 1.65448250e+04 * invT) * + 0.0089113851857133; + } else { + // species 42: C3H5-A + result += + y[42] * + (+7.45883958e+00 + 5.63477415e-03 * T - 1.27930955e-06 * T2 + + 1.48514780e-10 * T3 - 6.87836060e-15 * T4 + 1.64683289e+04 * invT) * + 0.0243468945535997; + // species 63: TC4H9O + result += + y[63] * + (+1.40819361e+01 + 9.72270640e-03 * T - 2.20444537e-06 * T2 + + 2.55697900e-10 * T3 - 1.18359386e-14 * T4 - 1.88111456e+04 * invT) * + 0.0136770840456815; + // species 73: IC3H5CO + result += + y[73] * + (+1.20667437e+01 + 5.83521220e-03 * T - 1.33035508e-06 * T2 + + 1.54874537e-10 * T3 - 7.18696498e-15 * T4 - 3.36519344e+03 * invT) * + 0.0144753412561701; + // species 75: IC3H6CO + result += + y[75] * + (+1.22548232e+01 + 7.00713935e-03 * T - 1.59636738e-06 * T2 + + 1.85731086e-10 * T3 - 8.61475132e-15 * T4 - 2.00529779e+04 * invT) * + 0.0142671669686550; + // species 106: TC4H9CO + result += + y[106] * + (+1.69864364e+01 + 9.70071820e-03 * T - 2.22238623e-06 * T2 + + 2.59649115e-10 * T3 - 1.20812914e-14 * T4 - 1.94463168e+04 * invT) * + 0.0117472922491366; + // species 113: JC8H16 + result += + y[113] * + (+2.50101527e+01 + 1.69851622e-02 * T - 3.84741503e-06 * T2 + + 4.46057035e-10 * T3 - 2.06424400e-14 * T4 - 2.65174535e+04 * invT) * + 0.0089113851857133; } -} -// convert c[species] (molar conc) to y[species] (mass fracs) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCTY(const amrex::Real c[], amrex::Real y[]) -{ - amrex::Real CW = 0; // See Eq 12 in CK Manual - // compute denominator in eq 12 first - CW += c[0] * 1.008000; // H - CW += c[1] * 2.016000; // H2 - CW += c[2] * 15.999000; // O - CW += c[3] * 31.998000; // O2 - CW += c[4] * 17.007000; // OH - CW += c[5] * 18.015000; // H2O - CW += c[6] * 33.006000; // HO2 - CW += c[7] * 34.014000; // H2O2 - CW += c[8] * 28.010000; // CO - CW += c[9] * 44.009000; // CO2 - CW += c[10] * 30.026000; // CH2O - CW += c[11] * 29.018000; // HCO - CW += c[12] * 62.024000; // HO2CHO - CW += c[13] * 61.016000; // O2CHO - CW += c[14] * 45.017000; // OCHO - CW += c[15] * 31.034000; // CH2OH - CW += c[16] * 31.034000; // CH3O - CW += c[17] * 48.041000; // CH3O2H - CW += c[18] * 47.033000; // CH3O2 - CW += c[19] * 16.043000; // CH4 - CW += c[20] * 15.035000; // CH3 - CW += c[21] * 14.027000; // CH2 - CW += c[22] * 14.027000; // CH2(S) - CW += c[23] * 30.070000; // C2H6 - CW += c[24] * 29.062000; // C2H5 - CW += c[25] * 28.054000; // C2H4 - CW += c[26] * 27.046000; // C2H3 - CW += c[27] * 26.038000; // C2H2 - CW += c[28] * 44.053000; // CH3CHO - CW += c[29] * 43.045000; // CH3CO - CW += c[30] * 42.037000; // CH2CO - CW += c[31] * 41.029000; // HCCO - CW += c[32] * 45.061000; // C2H5O - CW += c[33] * 61.060000; // C2H5O2 - CW += c[34] * 43.045000; // C2H3O1-2 - CW += c[35] * 58.080000; // CH3COCH3 - CW += c[36] * 57.072000; // CH3COCH2 - CW += c[37] * 56.064000; // C2H3CHO - CW += c[38] * 55.056000; // C2H3CO - CW += c[39] * 57.072000; // C2H5CO - CW += c[40] * 43.089000; // IC3H7 - CW += c[41] * 42.081000; // C3H6 - CW += c[42] * 41.073000; // C3H5-A - CW += c[43] * 41.073000; // C3H5-S - CW += c[44] * 41.073000; // C3H5-T - CW += c[45] * 40.065000; // C3H4-P - CW += c[46] * 40.065000; // C3H4-A - CW += c[47] * 39.057000; // C3H3 - CW += c[48] * 38.049000; // C3H2 - CW += c[49] * 57.072000; // C3H5O - CW += c[50] * 75.087000; // C3H6OOH2-1 - CW += c[51] * 107.085000; // C3H6OOH2-1O2 - CW += c[52] * 75.087000; // IC3H7O2 - CW += c[53] * 90.078000; // C3KET21 - CW += c[54] * 56.064000; // CH3CHCO - CW += c[55] * 57.116000; // SC4H9 - CW += c[56] * 57.116000; // IC4H9 - CW += c[57] * 57.116000; // TC4H9 - CW += c[58] * 56.108000; // IC4H8 - CW += c[59] * 55.100000; // IC4H7 - CW += c[60] * 89.114000; // TC4H9O2 - CW += c[61] * 89.114000; // IC4H9O2 - CW += c[62] * 89.114000; // IC4H8O2H-I - CW += c[63] * 73.115000; // TC4H9O - CW += c[64] * 90.122000; // TC4H9O2H - CW += c[65] * 71.099000; // IC4H7O - CW += c[66] * 72.107000; // IC3H7CHO - CW += c[67] * 71.099000; // TC3H6CHO - CW += c[68] * 121.112000; // IC4H8OOH-IO2 - CW += c[69] * 104.105000; // IC4KETII - CW += c[70] * 72.107000; // IC4H7OH - CW += c[71] * 71.099000; // IC4H6OH - CW += c[72] * 70.091000; // IC3H5CHO - CW += c[73] * 69.083000; // IC3H5CO - CW += c[74] * 87.098000; // TC3H6OCHO - CW += c[75] * 70.091000; // IC3H6CO - CW += c[76] * 88.106000; // IC4H7OOH - CW += c[77] * 103.097000; // TC3H6O2CHO - CW += c[78] * 57.072000; // CH2CCH2OH - CW += c[79] * 71.143000; // BC5H11 - CW += c[80] * 70.135000; // AC5H10 - CW += c[81] * 70.135000; // BC5H10 - CW += c[82] * 70.135000; // CC5H10 - CW += c[83] * 69.127000; // AC5H9-C - CW += c[84] * 69.127000; // CC5H9-B - CW += c[85] * 85.126000; // AC5H9O-C - CW += c[86] * 85.126000; // CC5H9O-B - CW += c[87] * 57.072000; // CH3CHCHO - CW += c[88] * 84.162000; // BC6H12 - CW += c[89] * 84.162000; // CC6H12 - CW += c[90] * 70.135000; // C5H10-2 - CW += c[91] * 55.100000; // IC4H7-I1 - CW += c[92] * 99.197000; // YC7H15 - CW += c[93] * 98.189000; // XC7H14 - CW += c[94] * 98.189000; // YC7H14 - CW += c[95] * 97.181000; // XC7H13-Z - CW += c[96] * 97.181000; // YC7H13-Y2 - CW += c[97] * 113.180000; // YC7H13O-Y2 - CW += c[98] * 131.195000; // YC7H15O2 - CW += c[99] * 82.146000; // ACC6H10 - CW += c[100] * 81.138000; // ACC6H9-A - CW += c[101] * 81.138000; // ACC6H9-D - CW += c[102] * 71.143000; // NEOC5H11 - CW += c[103] * 103.141000; // NEOC5H11O2 - CW += c[104] * 103.141000; // NEOC5H10OOH - CW += c[105] * 86.134000; // TC4H9CHO - CW += c[106] * 85.126000; // TC4H9CO - CW += c[107] * 114.232000; // IC8H18 - CW += c[108] * 113.224000; // AC8H17 - CW += c[109] * 113.224000; // BC8H17 - CW += c[110] * 113.224000; // CC8H17 - CW += c[111] * 113.224000; // DC8H17 - CW += c[112] * 112.216000; // IC8H16 - CW += c[113] * 112.216000; // JC8H16 - CW += c[114] * 145.222000; // AC8H17O2 - CW += c[115] * 145.222000; // BC8H17O2 - CW += c[116] * 145.222000; // CC8H17O2 - CW += c[117] * 145.222000; // DC8H17O2 - CW += c[118] * 146.230000; // CC8H17O2H - CW += c[119] * 129.223000; // CC8H17O - CW += c[120] * 145.222000; // AC8H16OOH-A - CW += c[121] * 145.222000; // AC8H16OOH-B - CW += c[122] * 145.222000; // AC8H16OOH-C - CW += c[123] * 145.222000; // BC8H16OOH-A - CW += c[124] * 145.222000; // BC8H16OOH-D - CW += c[125] * 145.222000; // CC8H16OOH-A - CW += c[126] * 145.222000; // DC8H16OOH-C - CW += c[127] * 145.222000; // DC8H16OOH-B - CW += c[128] * 128.215000; // IC8ETERAB - CW += c[129] * 128.215000; // IC8ETERAC - CW += c[130] * 128.215000; // IC8ETERBD - CW += c[131] * 177.220000; // AC8H16OOH-BO2 - CW += c[132] * 177.220000; // BC8H16OOH-AO2 - CW += c[133] * 177.220000; // BC8H16OOH-DO2 - CW += c[134] * 177.220000; // CC8H16OOH-AO2 - CW += c[135] * 177.220000; // DC8H16OOH-BO2 - CW += c[136] * 160.213000; // IC8KETAB - CW += c[137] * 160.213000; // IC8KETBA - CW += c[138] * 160.213000; // IC8KETBD - CW += c[139] * 160.213000; // IC8KETDB - CW += c[140] * 113.180000; // IC3H7COC3H6-T - CW += c[141] * 113.180000; // TC4H9COC2H4S - CW += c[142] * 28.014000; // N2 - // Now compute conversion - amrex::Real CWinv = 1.0 / CW; - y[0] = c[0] * 1.008000 * CWinv; - y[1] = c[1] * 2.016000 * CWinv; - y[2] = c[2] * 15.999000 * CWinv; - y[3] = c[3] * 31.998000 * CWinv; - y[4] = c[4] * 17.007000 * CWinv; - y[5] = c[5] * 18.015000 * CWinv; - y[6] = c[6] * 33.006000 * CWinv; - y[7] = c[7] * 34.014000 * CWinv; - y[8] = c[8] * 28.010000 * CWinv; - y[9] = c[9] * 44.009000 * CWinv; - y[10] = c[10] * 30.026000 * CWinv; - y[11] = c[11] * 29.018000 * CWinv; - y[12] = c[12] * 62.024000 * CWinv; - y[13] = c[13] * 61.016000 * CWinv; - y[14] = c[14] * 45.017000 * CWinv; - y[15] = c[15] * 31.034000 * CWinv; - y[16] = c[16] * 31.034000 * CWinv; - y[17] = c[17] * 48.041000 * CWinv; - y[18] = c[18] * 47.033000 * CWinv; - y[19] = c[19] * 16.043000 * CWinv; - y[20] = c[20] * 15.035000 * CWinv; - y[21] = c[21] * 14.027000 * CWinv; - y[22] = c[22] * 14.027000 * CWinv; - y[23] = c[23] * 30.070000 * CWinv; - y[24] = c[24] * 29.062000 * CWinv; - y[25] = c[25] * 28.054000 * CWinv; - y[26] = c[26] * 27.046000 * CWinv; - y[27] = c[27] * 26.038000 * CWinv; - y[28] = c[28] * 44.053000 * CWinv; - y[29] = c[29] * 43.045000 * CWinv; - y[30] = c[30] * 42.037000 * CWinv; - y[31] = c[31] * 41.029000 * CWinv; - y[32] = c[32] * 45.061000 * CWinv; - y[33] = c[33] * 61.060000 * CWinv; - y[34] = c[34] * 43.045000 * CWinv; - y[35] = c[35] * 58.080000 * CWinv; - y[36] = c[36] * 57.072000 * CWinv; - y[37] = c[37] * 56.064000 * CWinv; - y[38] = c[38] * 55.056000 * CWinv; - y[39] = c[39] * 57.072000 * CWinv; - y[40] = c[40] * 43.089000 * CWinv; - y[41] = c[41] * 42.081000 * CWinv; - y[42] = c[42] * 41.073000 * CWinv; - y[43] = c[43] * 41.073000 * CWinv; - y[44] = c[44] * 41.073000 * CWinv; - y[45] = c[45] * 40.065000 * CWinv; - y[46] = c[46] * 40.065000 * CWinv; - y[47] = c[47] * 39.057000 * CWinv; - y[48] = c[48] * 38.049000 * CWinv; - y[49] = c[49] * 57.072000 * CWinv; - y[50] = c[50] * 75.087000 * CWinv; - y[51] = c[51] * 107.085000 * CWinv; - y[52] = c[52] * 75.087000 * CWinv; - y[53] = c[53] * 90.078000 * CWinv; - y[54] = c[54] * 56.064000 * CWinv; - y[55] = c[55] * 57.116000 * CWinv; - y[56] = c[56] * 57.116000 * CWinv; - y[57] = c[57] * 57.116000 * CWinv; - y[58] = c[58] * 56.108000 * CWinv; - y[59] = c[59] * 55.100000 * CWinv; - y[60] = c[60] * 89.114000 * CWinv; - y[61] = c[61] * 89.114000 * CWinv; - y[62] = c[62] * 89.114000 * CWinv; - y[63] = c[63] * 73.115000 * CWinv; - y[64] = c[64] * 90.122000 * CWinv; - y[65] = c[65] * 71.099000 * CWinv; - y[66] = c[66] * 72.107000 * CWinv; - y[67] = c[67] * 71.099000 * CWinv; - y[68] = c[68] * 121.112000 * CWinv; - y[69] = c[69] * 104.105000 * CWinv; - y[70] = c[70] * 72.107000 * CWinv; - y[71] = c[71] * 71.099000 * CWinv; - y[72] = c[72] * 70.091000 * CWinv; - y[73] = c[73] * 69.083000 * CWinv; - y[74] = c[74] * 87.098000 * CWinv; - y[75] = c[75] * 70.091000 * CWinv; - y[76] = c[76] * 88.106000 * CWinv; - y[77] = c[77] * 103.097000 * CWinv; - y[78] = c[78] * 57.072000 * CWinv; - y[79] = c[79] * 71.143000 * CWinv; - y[80] = c[80] * 70.135000 * CWinv; - y[81] = c[81] * 70.135000 * CWinv; - y[82] = c[82] * 70.135000 * CWinv; - y[83] = c[83] * 69.127000 * CWinv; - y[84] = c[84] * 69.127000 * CWinv; - y[85] = c[85] * 85.126000 * CWinv; - y[86] = c[86] * 85.126000 * CWinv; - y[87] = c[87] * 57.072000 * CWinv; - y[88] = c[88] * 84.162000 * CWinv; - y[89] = c[89] * 84.162000 * CWinv; - y[90] = c[90] * 70.135000 * CWinv; - y[91] = c[91] * 55.100000 * CWinv; - y[92] = c[92] * 99.197000 * CWinv; - y[93] = c[93] * 98.189000 * CWinv; - y[94] = c[94] * 98.189000 * CWinv; - y[95] = c[95] * 97.181000 * CWinv; - y[96] = c[96] * 97.181000 * CWinv; - y[97] = c[97] * 113.180000 * CWinv; - y[98] = c[98] * 131.195000 * CWinv; - y[99] = c[99] * 82.146000 * CWinv; - y[100] = c[100] * 81.138000 * CWinv; - y[101] = c[101] * 81.138000 * CWinv; - y[102] = c[102] * 71.143000 * CWinv; - y[103] = c[103] * 103.141000 * CWinv; - y[104] = c[104] * 103.141000 * CWinv; - y[105] = c[105] * 86.134000 * CWinv; - y[106] = c[106] * 85.126000 * CWinv; - y[107] = c[107] * 114.232000 * CWinv; - y[108] = c[108] * 113.224000 * CWinv; - y[109] = c[109] * 113.224000 * CWinv; - y[110] = c[110] * 113.224000 * CWinv; - y[111] = c[111] * 113.224000 * CWinv; - y[112] = c[112] * 112.216000 * CWinv; - y[113] = c[113] * 112.216000 * CWinv; - y[114] = c[114] * 145.222000 * CWinv; - y[115] = c[115] * 145.222000 * CWinv; - y[116] = c[116] * 145.222000 * CWinv; - y[117] = c[117] * 145.222000 * CWinv; - y[118] = c[118] * 146.230000 * CWinv; - y[119] = c[119] * 129.223000 * CWinv; - y[120] = c[120] * 145.222000 * CWinv; - y[121] = c[121] * 145.222000 * CWinv; - y[122] = c[122] * 145.222000 * CWinv; - y[123] = c[123] * 145.222000 * CWinv; - y[124] = c[124] * 145.222000 * CWinv; - y[125] = c[125] * 145.222000 * CWinv; - y[126] = c[126] * 145.222000 * CWinv; - y[127] = c[127] * 145.222000 * CWinv; - y[128] = c[128] * 128.215000 * CWinv; - y[129] = c[129] * 128.215000 * CWinv; - y[130] = c[130] * 128.215000 * CWinv; - y[131] = c[131] * 177.220000 * CWinv; - y[132] = c[132] * 177.220000 * CWinv; - y[133] = c[133] * 177.220000 * CWinv; - y[134] = c[134] * 177.220000 * CWinv; - y[135] = c[135] * 177.220000 * CWinv; - y[136] = c[136] * 160.213000 * CWinv; - y[137] = c[137] * 160.213000 * CWinv; - y[138] = c[138] * 160.213000 * CWinv; - y[139] = c[139] * 160.213000 * CWinv; - y[140] = c[140] * 113.180000 * CWinv; - y[141] = c[141] * 113.180000 * CWinv; - y[142] = c[142] * 28.014000 * CWinv; -} - -// get specific heat at constant volume as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVML(const amrex::Real T, amrex::Real cvml[]) -{ - cv_R(cvml, T); - - // convert to chemkin units - for (int id = 0; id < 143; ++id) { - cvml[id] *= 8.31446261815324e+07; + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 43: C3H5-S + result += + y[43] * + (+3.28073350e-01 + 1.26553957e-02 * T - 5.05101463e-06 * T2 + + 1.18586391e-09 * T3 - 1.24933217e-13 * T4 + 3.07981100e+04 * invT) * + 0.0243468945535997; + // species 64: TC4H9O2H + result += + y[64] * + (-8.85494068e-01 + 3.35753927e-02 * T - 1.71859470e-05 * T2 + + 5.25640913e-09 * T3 - 7.12934048e-13 * T4 - 3.17928725e+04 * invT) * + 0.0110960697720867; + // species 71: IC4H6OH + result += + y[71] * + (-1.36628773e-01 + 2.34355641e-02 * T - 1.14526780e-05 * T2 + + 3.32577630e-09 * T3 - 4.27829950e-13 * T4 - 3.14948305e+03 * invT) * + 0.0140648954275025; + // species 84: CC5H9-B + result += + y[84] * + (-2.34298383e+00 + 2.70040934e-02 * T - 1.13085366e-05 * T2 + + 2.71008888e-09 * T3 - 2.82149374e-13 * T4 + 1.04932842e+04 * invT) * + 0.0144661275623128; + // species 98: YC7H15O2 + result += + y[98] * + (-1.17619423e+00 + 4.86283817e-02 * T - 2.36945261e-05 * T2 + + 7.01217415e-09 * T3 - 9.33755806e-13 * T4 - 2.46466146e+04 * invT) * + 0.0076222417012843; + // species 110: CC8H17 + result += + y[110] * + (-1.09731597e+00 + 4.46326862e-02 * T - 1.70957938e-05 * T2 + + 3.44101320e-09 * T3 - 2.55576792e-13 * T4 - 8.81147302e+03 * invT) * + 0.0088320497421041; + // species 121: AC8H16OOH-B + result += + y[121] * + (-3.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + + 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - 1.76383455e+04 * invT) * + 0.0068860090068998; + // species 127: DC8H16OOH-B + result += + y[127] * + (-3.06912730e+00 + 5.80710695e-02 * T - 2.81342242e-05 * T2 + + 7.76723497e-09 * T3 - 9.19760606e-13 * T4 - 1.72357285e+04 * invT) * + 0.0068860090068998; + // species 140: IC3H7COC3H6-T + result += + y[140] * + (-1.66047923e+00 + 4.19215085e-02 * T - 1.93116315e-05 * T2 + + 5.25593535e-09 * T3 - 6.37920462e-13 * T4 - 2.21318078e+04 * invT) * + 0.0088354833009366; + } else { + // species 43: C3H5-S + result += + y[43] * + (+6.88765879e+00 + 5.65062955e-03 * T - 1.28071043e-06 * T2 + + 1.48495669e-10 * T3 - 6.87134350e-15 * T4 + 2.83484913e+04 * invT) * + 0.0243468945535997; + // species 64: TC4H9O2H + result += + y[64] * + (+1.81617041e+01 + 1.04578625e-02 * T - 2.42448940e-06 * T2 + + 2.85452472e-10 * T3 - 1.33515427e-14 * T4 - 3.83201687e+04 * invT) * + 0.0110960697720867; + // species 71: IC4H6OH + result += + y[71] * + (+1.30310926e+01 + 7.76587705e-03 * T - 1.77584987e-06 * T2 + + 2.07196476e-10 * T3 - 9.63090514e-15 * T4 - 7.69378228e+03 * invT) * + 0.0140648954275025; + // species 84: CC5H9-B + result += + y[84] * + (+1.27488177e+01 + 1.06484334e-02 * T - 2.43889035e-06 * T2 + + 2.84819275e-10 * T3 - 1.32464578e-14 * T4 + 4.95421077e+03 * invT) * + 0.0144661275623128; + // species 98: YC7H15O2 + result += + y[98] * + (+2.53777368e+01 + 1.70497967e-02 * T - 3.92395160e-06 * T2 + + 4.59704500e-10 * T3 - 2.14266410e-14 * T4 - 3.39133584e+04 * invT) * + 0.0076222417012843; + // species 110: CC8H17 + result += + y[110] * + (+2.41497158e+01 + 1.85548422e-02 * T - 4.22848277e-06 * T2 + + 4.92183572e-10 * T3 - 2.28387788e-14 * T4 - 1.82761790e+04 * invT) * + 0.0088320497421041; + // species 121: AC8H16OOH-B + result += + y[121] * + (+3.15510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + + 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - 2.95119890e+04 * invT) * + 0.0068860090068998; + // species 127: DC8H16OOH-B + result += + y[127] * + (+3.15510943e+01 + 1.73993366e-02 * T - 3.94815300e-06 * T2 + + 4.58539695e-10 * T3 - 2.12526510e-14 * T4 - 2.91093720e+04 * invT) * + 0.0068860090068998; + // species 140: IC3H7COC3H6-T + result += + y[140] * + (+2.20231691e+01 + 1.48896768e-02 * T - 3.43122443e-06 * T2 + + 4.02355962e-10 * T3 - 1.87666116e-14 * T4 - 3.05668554e+04 * invT) * + 0.0088354833009366; } -} - -// get specific heat at constant pressure as a -// function of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPML(const amrex::Real T, amrex::Real cpml[]) -{ - cp_R(cpml, T); - // convert to chemkin units - for (int id = 0; id < 143; ++id) { - cpml[id] *= 8.31446261815324e+07; + // species with midpoint at T=1400 kelvin + if (T < 1400) { + // species 45: C3H4-P + result += + y[45] * + (+2.02973000e+00 + 7.49480500e-03 * T - 4.66166667e-07 * T2 - + 9.92404750e-10 * T3 + 2.77643400e-13 * T4 + 2.14840800e+04 * invT) * + 0.0249594409085237; + // species 46: C3H4-A + result += + y[46] * + (+1.53983100e+00 + 8.16718500e-03 * T - 5.88316667e-07 * T2 - + 1.16184125e-09 * T3 + 3.45826200e-13 * T4 + 2.25124300e+04 * invT) * + 0.0249594409085237; + // species 54: CH3CHCO + result += + y[54] * + (+4.83801190e-01 + 1.61101506e-02 * T - 9.00833443e-06 * T2 + + 3.01247910e-09 * T3 - 4.36731862e-13 * T4 - 1.15276540e+04 * invT) * + 0.0178367579908676; + } else { + // species 45: C3H4-P + result += + y[45] * + (+8.76810200e+00 + 2.60957550e-03 * T - 1.25104667e-07 * T2 - + 7.48047750e-11 * T3 + 1.02157560e-14 * T4 + 1.86027700e+04 * invT) * + 0.0249594409085237; + // species 46: C3H4-A + result += + y[46] * + (+8.77625600e+00 + 2.65106900e-03 * T - 1.23370600e-07 * T2 - + 7.56596500e-11 * T3 + 1.01791620e-14 * T4 + 1.95497200e+04 * invT) * + 0.0249594409085237; + // species 54: CH3CHCO + result += + y[54] * + (+9.02191230e+00 + 4.78483150e-03 * T - 1.08740548e-06 * T2 + + 1.26307927e-10 * T3 - 5.85186514e-15 * T4 - 1.42482738e+04 * invT) * + 0.0178367579908676; } -} -// get internal energy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUML(const amrex::Real T, amrex::Real uml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + // species with midpoint at T=1386 kelvin + if (T < 1386) { + // species 51: C3H6OOH2-1O2 + result += + y[51] * + (+1.65196584e+00 + 2.87319075e-02 * T - 1.57396956e-05 * T2 + + 5.13978893e-09 * T3 - 7.37574774e-13 * T4 - 2.08829371e+04 * invT) * + 0.0093383760564038; + // species 56: IC4H9 + result += + y[56] * + (-1.22145784e+00 + 2.31878162e-02 * T - 9.60943067e-06 * T2 + + 2.40050161e-09 * T3 - 2.78042068e-13 * T4 + 6.76153637e+03 * invT) * + 0.0175082288675678; + // species 65: IC4H7O + result += + y[65] * + (+7.47006870e-01 + 2.03891718e-02 * T - 8.15834143e-06 * T2 + + 1.76625739e-09 * T3 - 1.50314118e-13 * T4 + 4.86979233e+03 * invT) * + 0.0140648954275025; + // species 77: TC3H6O2CHO + result += + y[77] * + (+1.17883383e+00 + 2.70797916e-02 * T - 1.27811962e-05 * T2 + + 3.45770260e-09 * T3 - 4.08380294e-13 * T4 - 2.27394154e+04 * invT) * + 0.0096996032862256; + } else { + // species 51: C3H6OOH2-1O2 + result += + y[51] * + (+1.81759159e+01 + 7.99285065e-03 * T - 1.87102126e-06 * T2 + + 2.21720124e-10 * T3 - 1.04175408e-14 * T4 - 2.64412115e+04 * invT) * + 0.0093383760564038; + // species 56: IC4H9 + result += + y[56] * + (+1.11276930e+01 + 9.93447470e-03 * T - 2.28645668e-06 * T2 + + 2.67853820e-10 * T3 - 1.24836922e-14 * T4 + 2.11952051e+03 * invT) * + 0.0175082288675678; + // species 65: IC4H7O + result += + y[65] * + (+1.23457615e+01 + 8.06092940e-03 * T - 1.81458801e-06 * T2 + + 2.09549844e-10 * T3 - 9.67216560e-15 * T4 + 6.11443644e+02 * invT) * + 0.0140648954275025; + // species 77: TC3H6O2CHO + result += + y[77] * + (+1.75534443e+01 + 8.43871945e-03 * T - 1.96917655e-06 * T2 + + 2.32879521e-10 * T3 - 1.09269037e-14 * T4 - 2.85447191e+04 * invT) * + 0.0096996032862256; + } - // convert to chemkin units - for (int id = 0; id < 143; ++id) { - uml[id] *= RT; + // species with midpoint at T=1381 kelvin + if (T < 1381) { + // species 55: SC4H9 + result += + y[55] * + (-1.50840014e-01 + 1.91042660e-02 * T - 4.98755990e-06 * T2 + + 5.11248028e-11 * T3 + 1.64850887e-13 * T4 + 6.38832956e+03 * invT) * + 0.0175082288675678; + } else { + // species 55: SC4H9 + result += + y[55] * + (+1.06934304e+01 + 9.82011435e-03 * T - 2.21768839e-06 * T2 + + 2.56579737e-10 * T3 - 1.18565259e-14 * T4 + 1.96382429e+03 * invT) * + 0.0175082288675678; } -} -// get enthalpy as a function -// of T for all species (molar units) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHML(const amrex::Real T, amrex::Real hml[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + // species with midpoint at T=1372 kelvin + if (T < 1372) { + // species 57: TC4H9 + result += + y[57] * + (+2.04300181e+00 + 1.45638129e-02 * T - 1.33795595e-06 * T2 - + 1.22568494e-09 * T3 + 3.28029782e-13 * T4 + 4.04780980e+03 * invT) * + 0.0175082288675678; + // species 78: CH2CCH2OH + result += + y[78] * + (+1.88422544e+00 + 1.21214035e-02 * T - 3.80507560e-06 * T2 + + 4.29438335e-10 * T3 + 2.84354908e-14 * T4 + 1.17935615e+04 * invT) * + 0.0175217269414073; + } else { + // species 57: TC4H9 + result += + y[57] * + (+9.58550830e+00 + 1.05946027e-02 * T - 2.43889453e-06 * T2 + + 2.85740433e-10 * T3 - 1.33179767e-14 * T4 + 3.18311189e+02 * invT) * + 0.0175082288675678; + // species 78: CH2CCH2OH + result += + y[78] * + (+8.70702027e+00 + 5.69863300e-03 * T - 1.25997987e-06 * T2 + + 1.43802319e-10 * T3 - 6.58458250e-15 * T4 + 9.13212884e+03 * invT) * + 0.0175217269414073; + } - // convert to chemkin units - for (int id = 0; id < 143; ++id) { - hml[id] *= RT; + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 66: IC3H7CHO + result += + y[66] * + (-1.27302138e+00 + 2.44848154e-02 * T - 1.04256683e-05 * T2 + + 2.50132363e-09 * T3 - 2.55024148e-13 * T4 - 2.76054737e+04 * invT) * + 0.0138682790852483; + // species 80: AC5H10 + result += + y[80] * + (-1.27663060e+00 + 2.76769640e-02 * T - 1.18166540e-05 * T2 + + 2.99067135e-09 * T3 - 3.39756484e-13 * T4 - 6.39547297e+03 * invT) * + 0.0142582162971412; + // species 83: AC5H9-C + result += + y[83] * + (-1.58005146e+00 + 2.68157419e-02 * T - 1.16431847e-05 * T2 + + 2.96621397e-09 * T3 - 3.35555052e-13 * T4 + 1.06267222e+04 * invT) * + 0.0144661275623128; + // species 97: YC7H13O-Y2 + result += + y[97] * + (-1.72710166e+00 + 4.43568192e-02 * T - 2.22161274e-05 * T2 + + 6.50365315e-09 * T3 - 8.25882514e-13 * T4 - 1.03333355e+04 * invT) * + 0.0088354833009366; + } else { + // species 66: IC3H7CHO + result += + y[66] * + (+1.27501656e+01 + 9.15633610e-03 * T - 2.09524210e-06 * T2 + + 2.44562689e-10 * T3 - 1.13707731e-14 * T4 - 3.26936771e+04 * invT) * + 0.0138682790852483; + // species 80: AC5H10 + result += + y[80] * + (+1.35614087e+01 + 1.12685269e-02 * T - 2.56700020e-06 * T2 + + 2.98669675e-10 * T3 - 1.38540962e-14 * T4 - 1.18004520e+04 * invT) * + 0.0142582162971412; + // species 83: AC5H9-C + result += + y[83] * + (+1.31589519e+01 + 1.04238078e-02 * T - 2.37974312e-06 * T2 + + 2.77306708e-10 * T3 - 1.28773894e-14 * T4 + 5.29567020e+03 * invT) * + 0.0144661275623128; + // species 97: YC7H13O-Y2 + result += + y[97] * + (+2.34895570e+01 + 1.36249639e-02 * T - 3.02293336e-06 * T2 + + 3.45869692e-10 * T3 - 1.58659827e-14 * T4 - 1.87690928e+04 * invT) * + 0.0088354833009366; } -} -// Returns the standard-state entropies in molar units -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSML(const amrex::Real T, amrex::Real sml[]) -{ - speciesEntropy(sml, T); + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 68: IC4H8OOH-IO2 + result += + y[68] * + (+1.39424426e+00 + 3.38286275e-02 * T - 1.72361227e-05 * T2 + + 5.26990102e-09 * T3 - 7.19920746e-13 * T4 - 2.24787495e+04 * invT) * + 0.0082568201334302; + // species 81: BC5H10 + result += + y[81] * + (+2.02741470e-01 + 2.39436054e-02 * T - 8.27149220e-06 * T2 + + 1.43378589e-09 * T3 - 7.82533370e-14 * T4 - 8.15212335e+03 * invT) * + 0.0142582162971412; + } else { + // species 68: IC4H8OOH-IO2 + result += + y[68] * + (+2.08969581e+01 + 1.04818937e-02 * T - 2.44888300e-06 * T2 + + 2.89816485e-10 * T3 - 1.36045083e-14 * T4 - 2.92664889e+04 * invT) * + 0.0082568201334302; + // species 81: BC5H10 + result += + y[81] * + (+1.29945443e+01 + 1.14723291e-02 * T - 2.60864718e-06 * T2 + + 3.03150575e-10 * T3 - 1.40503691e-14 * T4 - 1.31576943e+04 * invT) * + 0.0142582162971412; + } - // convert to chemkin units - for (int id = 0; id < 143; ++id) { - sml[id] *= 8.31446261815324e+07; + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 70: IC4H7OH + result += + y[70] * + (+6.90998990e-01 + 2.13584446e-02 * T - 8.30938983e-06 * T2 + + 1.75240380e-09 * T3 - 1.44652566e-13 * T4 - 2.14512334e+04 * invT) * + 0.0138682790852483; + // species 92: YC7H15 + result += + y[92] * + (+3.08971060e-01 + 3.48068221e-02 * T - 1.10383352e-05 * T2 + + 1.45722064e-09 * T3 + 7.08854628e-15 * T4 - 5.78512513e+03 * invT) * + 0.0100809500287307; + } else { + // species 70: IC4H7OH + result += + y[70] * + (+1.25043419e+01 + 8.93234840e-03 * T - 1.99768124e-06 * T2 + + 2.29679410e-10 * T3 - 1.05687060e-14 * T4 - 2.58255688e+04 * invT) * + 0.0138682790852483; + // species 92: YC7H15 + result += + y[92] * + (+1.94581471e+01 + 1.71538180e-02 * T - 3.93675450e-06 * T2 + + 4.60324028e-10 * T3 - 2.14267612e-14 * T4 - 1.34978774e+04 * invT) * + 0.0100809500287307; } -} -// Returns the specific heats at constant volume -// in mass units (Eq. 29) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVMS(const amrex::Real T, amrex::Real cvms[]) -{ - cv_R(cvms, T); - // multiply by R/molecularweight - cvms[0] *= 8.248474819596468e+07; // H - cvms[1] *= 4.124237409798234e+07; // H2 - cvms[2] *= 5.196863940342046e+06; // O - cvms[3] *= 2.598431970171023e+06; // O2 - cvms[4] *= 4.888847308845322e+06; // OH - cvms[5] *= 4.615299815794193e+06; // H2O - cvms[6] *= 2.519076112874398e+06; // HO2 - cvms[7] *= 2.444423654422661e+06; // H2O2 - cvms[8] *= 2.968390795484913e+06; // CO - cvms[9] *= 1.889264154639560e+06; // CO2 - cvms[10] *= 2.769087663409458e+06; // CH2O - cvms[11] *= 2.865277627042952e+06; // HCO - cvms[12] *= 1.340523445465181e+06; // HO2CHO - cvms[13] *= 1.362669237274361e+06; // O2CHO - cvms[14] *= 1.846960618911354e+06; // OCHO - cvms[15] *= 2.679146297013998e+06; // CH2OH - cvms[16] *= 2.679146297013998e+06; // CH3O - cvms[17] *= 1.730701404665440e+06; // CH3O2H - cvms[18] *= 1.767793382976472e+06; // CH3O2 - cvms[19] *= 5.182610869633635e+06; // CH4 - cvms[20] *= 5.530071578419182e+06; // CH3 - cvms[21] *= 5.927470320206203e+06; // CH2 - cvms[22] *= 5.927470320206203e+06; // CH2(S) - cvms[23] *= 2.765035789209591e+06; // C2H6 - cvms[24] *= 2.860939583701480e+06; // C2H5 - cvms[25] *= 2.963735160103101e+06; // C2H4 - cvms[26] *= 3.074193085170909e+06; // C2H3 - cvms[27] *= 3.193203248388218e+06; // C2H2 - cvms[28] *= 1.887377163451579e+06; // CH3CHO - cvms[29] *= 1.931574542491170e+06; // CH3CO - cvms[30] *= 1.977891528451897e+06; // CH2CO - cvms[31] *= 2.026484344769124e+06; // HCCO - cvms[32] *= 1.845157146568705e+06; // C2H5O - cvms[33] *= 1.361687294162011e+06; // C2H5O2 - cvms[34] *= 1.931574542491170e+06; // C2H3O1-2 - cvms[35] *= 1.431553481086990e+06; // CH3COCH3 - cvms[36] *= 1.456837436598199e+06; // CH3COCH2 - cvms[37] *= 1.483030575441146e+06; // C2H3CHO - cvms[38] *= 1.510182835322806e+06; // C2H3CO - cvms[39] *= 1.456837436598199e+06; // C2H5CO - cvms[40] *= 1.929602130045543e+06; // IC3H7 - cvms[41] *= 1.975823440068734e+06; // C3H6 - cvms[42] *= 2.024313446340233e+06; // C3H5-A - cvms[43] *= 2.024313446340233e+06; // C3H5-S - cvms[44] *= 2.024313446340233e+06; // C3H5-T - cvms[45] *= 2.075243384039246e+06; // C3H4-P - cvms[46] *= 2.075243384039246e+06; // C3H4-A - cvms[47] *= 2.128802165592145e+06; // C3H3 - cvms[48] *= 2.185198722214313e+06; // C3H2 - cvms[49] *= 1.456837436598199e+06; // C3H5O - cvms[50] *= 1.107310535532547e+06; // C3H6OOH2-1 - cvms[51] *= 7.764357863522659e+05; // C3H6OOH2-1O2 - cvms[52] *= 1.107310535532547e+06; // IC3H7O2 - cvms[53] *= 9.230292211364862e+05; // C3KET21 - cvms[54] *= 1.483030575441146e+06; // CH3CHCO - cvms[55] *= 1.455715144294635e+06; // SC4H9 - cvms[56] *= 1.455715144294635e+06; // IC4H9 - cvms[57] *= 1.455715144294635e+06; // TC4H9 - cvms[58] *= 1.481867580051551e+06; // IC4H8 - cvms[59] *= 1.508976881697503e+06; // IC4H7 - cvms[60] *= 9.330141861159009e+05; // TC4H9O2 - cvms[61] *= 9.330141861159009e+05; // IC4H9O2 - cvms[62] *= 9.330141861159009e+05; // IC4H8O2H-I - cvms[63] *= 1.137176040231586e+06; // TC4H9O - cvms[64] *= 9.225785732843523e+05; // TC4H9O2H - cvms[65] *= 1.169420472602040e+06; // IC4H7O - cvms[66] *= 1.153072880324135e+06; // IC3H7CHO - cvms[67] *= 1.169420472602040e+06; // TC3H6CHO - cvms[68] *= 6.865102234422056e+05; // IC4H8OOH-IO2 - cvms[69] *= 7.986612187842313e+05; // IC4KETII - cvms[70] *= 1.153072880324135e+06; // IC4H7OH - cvms[71] *= 1.169420472602040e+06; // IC4H6OH - cvms[72] *= 1.186238264278330e+06; // IC3H5CHO - cvms[73] *= 1.203546837594378e+06; // IC3H5CO - cvms[74] *= 9.546100505354014e+05; // TC3H6OCHO - cvms[75] *= 1.186238264278330e+06; // IC3H6CO - cvms[76] *= 9.436885817257895e+05; // IC4H7OOH - cvms[77] *= 8.064698893423902e+05; // TC3H6O2CHO - cvms[78] *= 1.456837436598199e+06; // CH2CCH2OH - cvms[79] *= 1.168697218019094e+06; // BC5H11 - cvms[80] *= 1.185494064041241e+06; // AC5H10 - cvms[81] *= 1.185494064041241e+06; // BC5H10 - cvms[82] *= 1.185494064041241e+06; // CC5H10 - cvms[83] *= 1.202780768462864e+06; // AC5H9-C - cvms[84] *= 1.202780768462864e+06; // CC5H9-B - cvms[85] *= 9.767242226996735e+05; // AC5H9O-C - cvms[86] *= 9.767242226996735e+05; // CC5H9O-B - cvms[87] *= 1.456837436598199e+06; // CH3CHCHO - cvms[88] *= 9.879117200343669e+05; // BC6H12 - cvms[89] *= 9.879117200343669e+05; // CC6H12 - cvms[90] *= 1.185494064041241e+06; // C5H10-2 - cvms[91] *= 1.508976881697503e+06; // IC4H7-I1 - cvms[92] *= 8.381768216935230e+05; // YC7H15 - cvms[93] *= 8.467814743151718e+05; // XC7H14 - cvms[94] *= 8.467814743151718e+05; // YC7H14 - cvms[95] *= 8.555646286983299e+05; // XC7H13-Z - cvms[96] *= 8.555646286983299e+05; // YC7H13-Y2 - cvms[97] *= 7.346229561895423e+05; // YC7H13O-Y2 - cvms[98] *= 6.337484369185746e+05; // YC7H15O2 - cvms[99] *= 1.012156723170117e+06; // ACC6H10 - cvms[100] *= 1.024731028390303e+06; // ACC6H9-A - cvms[101] *= 1.024731028390303e+06; // ACC6H9-D - cvms[102] *= 1.168697218019094e+06; // NEOC5H11 - cvms[103] *= 8.061258489013331e+05; // NEOC5H11O2 - cvms[104] *= 8.061258489013331e+05; // NEOC5H10OOH - cvms[105] *= 9.652939162413497e+05; // TC4H9CHO - cvms[106] *= 9.767242226996735e+05; // TC4H9CO - cvms[107] *= 7.278575721473177e+05; // IC8H18 - cvms[108] *= 7.343374742239490e+05; // AC8H17 - cvms[109] *= 7.343374742239490e+05; // BC8H17 - cvms[110] *= 7.343374742239490e+05; // CC8H17 - cvms[111] *= 7.343374742239490e+05; // DC8H17 - cvms[112] *= 7.409337900257753e+05; // IC8H16 - cvms[113] *= 7.409337900257753e+05; // JC8H16 - cvms[114] *= 5.725346447613476e+05; // AC8H17O2 - cvms[115] *= 5.725346447613476e+05; // BC8H17O2 - cvms[116] *= 5.725346447613476e+05; // CC8H17O2 - cvms[117] *= 5.725346447613476e+05; // DC8H17O2 - cvms[118] *= 5.685880201157930e+05; // CC8H17O2H - cvms[119] *= 6.434197177091725e+05; // CC8H17O - cvms[120] *= 5.725346447613476e+05; // AC8H16OOH-A - cvms[121] *= 5.725346447613476e+05; // AC8H16OOH-B - cvms[122] *= 5.725346447613476e+05; // AC8H16OOH-C - cvms[123] *= 5.725346447613476e+05; // BC8H16OOH-A - cvms[124] *= 5.725346447613476e+05; // BC8H16OOH-D - cvms[125] *= 5.725346447613476e+05; // CC8H16OOH-A - cvms[126] *= 5.725346447613476e+05; // DC8H16OOH-C - cvms[127] *= 5.725346447613476e+05; // DC8H16OOH-B - cvms[128] *= 6.484781513982951e+05; // IC8ETERAB - cvms[129] *= 6.484781513982951e+05; // IC8ETERAC - cvms[130] *= 6.484781513982951e+05; // IC8ETERBD - cvms[131] *= 4.691605133818553e+05; // AC8H16OOH-BO2 - cvms[132] *= 4.691605133818553e+05; // BC8H16OOH-AO2 - cvms[133] *= 4.691605133818553e+05; // BC8H16OOH-DO2 - cvms[134] *= 4.691605133818553e+05; // CC8H16OOH-AO2 - cvms[135] *= 4.691605133818553e+05; // DC8H16OOH-BO2 - cvms[136] *= 5.189630440821432e+05; // IC8KETAB - cvms[137] *= 5.189630440821432e+05; // IC8KETBA - cvms[138] *= 5.189630440821432e+05; // IC8KETBD - cvms[139] *= 5.189630440821432e+05; // IC8KETDB - cvms[140] *= 7.346229561895423e+05; // IC3H7COC3H6-T - cvms[141] *= 7.346229561895423e+05; // TC4H9COC2H4S - cvms[142] *= 2.967966951578939e+06; // N2 -} - -// Returns the specific heats at constant pressure -// in mass units (Eq. 26) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPMS(const amrex::Real T, amrex::Real cpms[]) -{ - cp_R(cpms, T); - // multiply by R/molecularweight - cpms[0] *= 8.248474819596468e+07; // H - cpms[1] *= 4.124237409798234e+07; // H2 - cpms[2] *= 5.196863940342046e+06; // O - cpms[3] *= 2.598431970171023e+06; // O2 - cpms[4] *= 4.888847308845322e+06; // OH - cpms[5] *= 4.615299815794193e+06; // H2O - cpms[6] *= 2.519076112874398e+06; // HO2 - cpms[7] *= 2.444423654422661e+06; // H2O2 - cpms[8] *= 2.968390795484913e+06; // CO - cpms[9] *= 1.889264154639560e+06; // CO2 - cpms[10] *= 2.769087663409458e+06; // CH2O - cpms[11] *= 2.865277627042952e+06; // HCO - cpms[12] *= 1.340523445465181e+06; // HO2CHO - cpms[13] *= 1.362669237274361e+06; // O2CHO - cpms[14] *= 1.846960618911354e+06; // OCHO - cpms[15] *= 2.679146297013998e+06; // CH2OH - cpms[16] *= 2.679146297013998e+06; // CH3O - cpms[17] *= 1.730701404665440e+06; // CH3O2H - cpms[18] *= 1.767793382976472e+06; // CH3O2 - cpms[19] *= 5.182610869633635e+06; // CH4 - cpms[20] *= 5.530071578419182e+06; // CH3 - cpms[21] *= 5.927470320206203e+06; // CH2 - cpms[22] *= 5.927470320206203e+06; // CH2(S) - cpms[23] *= 2.765035789209591e+06; // C2H6 - cpms[24] *= 2.860939583701480e+06; // C2H5 - cpms[25] *= 2.963735160103101e+06; // C2H4 - cpms[26] *= 3.074193085170909e+06; // C2H3 - cpms[27] *= 3.193203248388218e+06; // C2H2 - cpms[28] *= 1.887377163451579e+06; // CH3CHO - cpms[29] *= 1.931574542491170e+06; // CH3CO - cpms[30] *= 1.977891528451897e+06; // CH2CO - cpms[31] *= 2.026484344769124e+06; // HCCO - cpms[32] *= 1.845157146568705e+06; // C2H5O - cpms[33] *= 1.361687294162011e+06; // C2H5O2 - cpms[34] *= 1.931574542491170e+06; // C2H3O1-2 - cpms[35] *= 1.431553481086990e+06; // CH3COCH3 - cpms[36] *= 1.456837436598199e+06; // CH3COCH2 - cpms[37] *= 1.483030575441146e+06; // C2H3CHO - cpms[38] *= 1.510182835322806e+06; // C2H3CO - cpms[39] *= 1.456837436598199e+06; // C2H5CO - cpms[40] *= 1.929602130045543e+06; // IC3H7 - cpms[41] *= 1.975823440068734e+06; // C3H6 - cpms[42] *= 2.024313446340233e+06; // C3H5-A - cpms[43] *= 2.024313446340233e+06; // C3H5-S - cpms[44] *= 2.024313446340233e+06; // C3H5-T - cpms[45] *= 2.075243384039246e+06; // C3H4-P - cpms[46] *= 2.075243384039246e+06; // C3H4-A - cpms[47] *= 2.128802165592145e+06; // C3H3 - cpms[48] *= 2.185198722214313e+06; // C3H2 - cpms[49] *= 1.456837436598199e+06; // C3H5O - cpms[50] *= 1.107310535532547e+06; // C3H6OOH2-1 - cpms[51] *= 7.764357863522659e+05; // C3H6OOH2-1O2 - cpms[52] *= 1.107310535532547e+06; // IC3H7O2 - cpms[53] *= 9.230292211364862e+05; // C3KET21 - cpms[54] *= 1.483030575441146e+06; // CH3CHCO - cpms[55] *= 1.455715144294635e+06; // SC4H9 - cpms[56] *= 1.455715144294635e+06; // IC4H9 - cpms[57] *= 1.455715144294635e+06; // TC4H9 - cpms[58] *= 1.481867580051551e+06; // IC4H8 - cpms[59] *= 1.508976881697503e+06; // IC4H7 - cpms[60] *= 9.330141861159009e+05; // TC4H9O2 - cpms[61] *= 9.330141861159009e+05; // IC4H9O2 - cpms[62] *= 9.330141861159009e+05; // IC4H8O2H-I - cpms[63] *= 1.137176040231586e+06; // TC4H9O - cpms[64] *= 9.225785732843523e+05; // TC4H9O2H - cpms[65] *= 1.169420472602040e+06; // IC4H7O - cpms[66] *= 1.153072880324135e+06; // IC3H7CHO - cpms[67] *= 1.169420472602040e+06; // TC3H6CHO - cpms[68] *= 6.865102234422056e+05; // IC4H8OOH-IO2 - cpms[69] *= 7.986612187842313e+05; // IC4KETII - cpms[70] *= 1.153072880324135e+06; // IC4H7OH - cpms[71] *= 1.169420472602040e+06; // IC4H6OH - cpms[72] *= 1.186238264278330e+06; // IC3H5CHO - cpms[73] *= 1.203546837594378e+06; // IC3H5CO - cpms[74] *= 9.546100505354014e+05; // TC3H6OCHO - cpms[75] *= 1.186238264278330e+06; // IC3H6CO - cpms[76] *= 9.436885817257895e+05; // IC4H7OOH - cpms[77] *= 8.064698893423902e+05; // TC3H6O2CHO - cpms[78] *= 1.456837436598199e+06; // CH2CCH2OH - cpms[79] *= 1.168697218019094e+06; // BC5H11 - cpms[80] *= 1.185494064041241e+06; // AC5H10 - cpms[81] *= 1.185494064041241e+06; // BC5H10 - cpms[82] *= 1.185494064041241e+06; // CC5H10 - cpms[83] *= 1.202780768462864e+06; // AC5H9-C - cpms[84] *= 1.202780768462864e+06; // CC5H9-B - cpms[85] *= 9.767242226996735e+05; // AC5H9O-C - cpms[86] *= 9.767242226996735e+05; // CC5H9O-B - cpms[87] *= 1.456837436598199e+06; // CH3CHCHO - cpms[88] *= 9.879117200343669e+05; // BC6H12 - cpms[89] *= 9.879117200343669e+05; // CC6H12 - cpms[90] *= 1.185494064041241e+06; // C5H10-2 - cpms[91] *= 1.508976881697503e+06; // IC4H7-I1 - cpms[92] *= 8.381768216935230e+05; // YC7H15 - cpms[93] *= 8.467814743151718e+05; // XC7H14 - cpms[94] *= 8.467814743151718e+05; // YC7H14 - cpms[95] *= 8.555646286983299e+05; // XC7H13-Z - cpms[96] *= 8.555646286983299e+05; // YC7H13-Y2 - cpms[97] *= 7.346229561895423e+05; // YC7H13O-Y2 - cpms[98] *= 6.337484369185746e+05; // YC7H15O2 - cpms[99] *= 1.012156723170117e+06; // ACC6H10 - cpms[100] *= 1.024731028390303e+06; // ACC6H9-A - cpms[101] *= 1.024731028390303e+06; // ACC6H9-D - cpms[102] *= 1.168697218019094e+06; // NEOC5H11 - cpms[103] *= 8.061258489013331e+05; // NEOC5H11O2 - cpms[104] *= 8.061258489013331e+05; // NEOC5H10OOH - cpms[105] *= 9.652939162413497e+05; // TC4H9CHO - cpms[106] *= 9.767242226996735e+05; // TC4H9CO - cpms[107] *= 7.278575721473177e+05; // IC8H18 - cpms[108] *= 7.343374742239490e+05; // AC8H17 - cpms[109] *= 7.343374742239490e+05; // BC8H17 - cpms[110] *= 7.343374742239490e+05; // CC8H17 - cpms[111] *= 7.343374742239490e+05; // DC8H17 - cpms[112] *= 7.409337900257753e+05; // IC8H16 - cpms[113] *= 7.409337900257753e+05; // JC8H16 - cpms[114] *= 5.725346447613476e+05; // AC8H17O2 - cpms[115] *= 5.725346447613476e+05; // BC8H17O2 - cpms[116] *= 5.725346447613476e+05; // CC8H17O2 - cpms[117] *= 5.725346447613476e+05; // DC8H17O2 - cpms[118] *= 5.685880201157930e+05; // CC8H17O2H - cpms[119] *= 6.434197177091725e+05; // CC8H17O - cpms[120] *= 5.725346447613476e+05; // AC8H16OOH-A - cpms[121] *= 5.725346447613476e+05; // AC8H16OOH-B - cpms[122] *= 5.725346447613476e+05; // AC8H16OOH-C - cpms[123] *= 5.725346447613476e+05; // BC8H16OOH-A - cpms[124] *= 5.725346447613476e+05; // BC8H16OOH-D - cpms[125] *= 5.725346447613476e+05; // CC8H16OOH-A - cpms[126] *= 5.725346447613476e+05; // DC8H16OOH-C - cpms[127] *= 5.725346447613476e+05; // DC8H16OOH-B - cpms[128] *= 6.484781513982951e+05; // IC8ETERAB - cpms[129] *= 6.484781513982951e+05; // IC8ETERAC - cpms[130] *= 6.484781513982951e+05; // IC8ETERBD - cpms[131] *= 4.691605133818553e+05; // AC8H16OOH-BO2 - cpms[132] *= 4.691605133818553e+05; // BC8H16OOH-AO2 - cpms[133] *= 4.691605133818553e+05; // BC8H16OOH-DO2 - cpms[134] *= 4.691605133818553e+05; // CC8H16OOH-AO2 - cpms[135] *= 4.691605133818553e+05; // DC8H16OOH-BO2 - cpms[136] *= 5.189630440821432e+05; // IC8KETAB - cpms[137] *= 5.189630440821432e+05; // IC8KETBA - cpms[138] *= 5.189630440821432e+05; // IC8KETBD - cpms[139] *= 5.189630440821432e+05; // IC8KETDB - cpms[140] *= 7.346229561895423e+05; // IC3H7COC3H6-T - cpms[141] *= 7.346229561895423e+05; // TC4H9COC2H4S - cpms[142] *= 2.967966951578939e+06; // N2 -} - -// Returns internal energy in mass units (Eq 30.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUMS(const amrex::Real T, amrex::Real ums[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesInternalEnergy(ums, T); - - for (int i = 0; i < 143; i++) { - ums[i] *= RT * imw(i); + // species with midpoint at T=1396 kelvin + if (T < 1396) { + // species 72: IC3H5CHO + result += + y[72] * + (-3.72816207e-01 + 2.33390127e-02 * T - 1.24810210e-05 * T2 + + 3.95826355e-09 * T3 - 5.47904310e-13 * T4 - 1.57203117e+04 * invT) * + 0.0142671669686550; + // species 105: TC4H9CHO + result += + y[105] * + (-2.75588233e+00 + 3.44370608e-02 * T - 1.65720357e-05 * T2 + + 4.57304125e-09 * T3 - 5.44113868e-13 * T4 - 3.14740629e+04 * invT) * + 0.0116098172614763; + // species 107: IC8H18 + result += + y[107] * + (-5.20868893e+00 + 5.57202905e-02 * T - 2.63782194e-05 * T2 + + 7.31015605e-09 * T3 - 8.87486382e-13 * T4 - 2.99446875e+04 * invT) * + 0.0087541144337839; + // species 108: AC8H17 + result += + y[108] * + (-4.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + + 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - 5.33514196e+03 * invT) * + 0.0088320497421041; + // species 111: DC8H17 + result += + y[111] * + (-4.41944741e+00 + 5.34015945e-02 * T - 2.55137188e-05 * T2 + + 7.13354205e-09 * T3 - 8.72957298e-13 * T4 - 5.73775897e+03 * invT) * + 0.0088320497421041; + } else { + // species 72: IC3H5CHO + result += + y[72] * + (+1.26203958e+01 + 6.89585960e-03 * T - 1.57790039e-06 * T2 + + 1.84163806e-10 * T3 - 8.40195948e-15 * T4 - 2.00025274e+04 * invT) * + 0.0142671669686550; + // species 105: TC4H9CHO + result += + y[105] * + (+1.74056359e+01 + 1.07641212e-02 * T - 2.46218510e-06 * T2 + + 2.87354997e-10 * T3 - 1.33600749e-14 * T4 - 3.84092887e+04 * invT) * + 0.0116098172614763; + // species 107: IC8H18 + result += + y[107] * + (+2.61373590e+01 + 1.89502445e-02 * T - 4.31457860e-06 * T2 + + 5.01900930e-10 * T3 - 2.32801160e-14 * T4 - 4.07958177e+04 * invT) * + 0.0087541144337839; + // species 108: AC8H17 + result += + y[108] * + (+2.57069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + + 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - 1.57229692e+04 * invT) * + 0.0088320497421041; + // species 111: DC8H17 + result += + y[111] * + (+2.57069782e+01 + 1.78830300e-02 * T - 4.07262347e-06 * T2 + + 4.73841575e-10 * T3 - 2.19815686e-14 * T4 - 1.61255862e+04 * invT) * + 0.0088320497421041; } -} - -// Returns enthalpy in mass units (Eq 27.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHMS(const amrex::Real T, amrex::Real hms[]) -{ - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - speciesEnthalpy(hms, T); - for (int i = 0; i < 143; i++) { - hms[i] *= RT * imw(i); + // species with midpoint at T=1394 kelvin + if (T < 1394) { + // species 74: TC3H6OCHO + result += + y[74] * + (-6.29169741e-01 + 2.69237831e-02 * T - 1.27492522e-05 * T2 + + 3.32205592e-09 * T3 - 3.58457460e-13 * T4 - 2.18391262e+04 * invT) * + 0.0114813198925348; + // species 112: IC8H16 + result += + y[112] * + (-3.79610447e+00 + 5.04180860e-02 * T - 2.37416884e-05 * T2 + + 6.51649560e-09 * T3 - 7.80063628e-13 * T4 - 1.64002496e+04 * invT) * + 0.0089113851857133; + // species 115: BC8H17O2 + result += + y[115] * + (-4.07002356e+00 + 6.13202190e-02 * T - 3.24067588e-05 * T2 + + 1.02281906e-08 * T3 - 1.41820509e-12 * T4 - 2.64014308e+04 * invT) * + 0.0068860090068998; + // species 116: CC8H17O2 + result += + y[116] * + (-2.80143766e+00 + 5.90152555e-02 * T - 3.03543655e-05 * T2 + + 9.33700902e-09 * T3 - 1.26799861e-12 * T4 - 2.68892049e+04 * invT) * + 0.0068860090068998; + // species 118: CC8H17O2H + result += + y[118] * + (-3.84505394e+00 + 6.36000140e-02 * T - 3.32341614e-05 * T2 + + 1.02278518e-08 * T3 - 1.37629970e-12 * T4 - 4.37253252e+04 * invT) * + 0.0068385420228407; + // species 120: AC8H16OOH-A + result += + y[120] * + (-2.84900727e+00 + 5.92351880e-02 * T - 2.99869709e-05 * T2 + + 8.90709185e-09 * T3 - 1.15948630e-12 * T4 - 1.64331259e+04 * invT) * + 0.0068860090068998; + // species 125: CC8H16OOH-A + result += + y[125] * + (-3.05751270e+00 + 6.12829010e-02 * T - 3.23681308e-05 * T2 + + 1.00511553e-08 * T3 - 1.36200590e-12 * T4 - 1.91154529e+04 * invT) * + 0.0068860090068998; + // species 136: IC8KETAB + result += + y[136] * + (-3.37786754e+00 + 6.24996370e-02 * T - 3.27016113e-05 * T2 + + 9.88933207e-09 * T3 - 1.29619491e-12 * T4 - 5.33254847e+04 * invT) * + 0.0062416907491901; + // species 141: TC4H9COC2H4S + result += + y[141] * + (-3.86500441e+00 + 4.72793701e-02 * T - 2.39460838e-05 * T2 + + 7.10239773e-09 * T3 - 9.21767976e-13 * T4 - 2.09863386e+04 * invT) * + 0.0088354833009366; + } else { + // species 74: TC3H6OCHO + result += + y[74] * + (+1.60371287e+01 + 7.72003225e-03 * T - 1.76110962e-06 * T2 + + 2.05271337e-10 * T3 - 9.53796858e-15 * T4 - 2.75871941e+04 * invT) * + 0.0114813198925348; + // species 112: IC8H16 + result += + y[112] * + (+2.46756746e+01 + 1.70900999e-02 * T - 3.86676507e-06 * T2 + + 4.47988695e-10 * T3 - 2.07226004e-14 * T4 - 2.62458324e+04 * invT) * + 0.0089113851857133; + // species 115: BC8H17O2 + result += + y[115] * + (+2.99351615e+01 + 1.87051282e-02 * T - 4.30236567e-06 * T2 + + 5.03862125e-10 * T3 - 2.34797822e-14 * T4 - 3.77457753e+04 * invT) * + 0.0068860090068998; + // species 116: CC8H17O2 + result += + y[116] * + (+2.99721695e+01 + 1.86683041e-02 * T - 4.29080597e-06 * T2 + + 5.02268660e-10 * T3 - 2.33978144e-14 * T4 - 3.79648855e+04 * invT) * + 0.0068860090068998; + // species 118: CC8H17O2H + result += + y[118] * + (+3.24492663e+01 + 1.87380429e-02 * T - 4.31650963e-06 * T2 + + 5.06081795e-10 * T3 - 2.36027040e-14 * T4 - 5.58859437e+04 * invT) * + 0.0068385420228407; + // species 120: AC8H16OOH-A + result += + y[120] * + (+3.12733666e+01 + 1.80017957e-02 * T - 4.15282143e-06 * T2 + + 4.87355640e-10 * T3 - 2.27444838e-14 * T4 - 2.80443391e+04 * invT) * + 0.0068860090068998; + // species 125: CC8H16OOH-A + result += + y[125] * + (+3.20252762e+01 + 1.76720926e-02 * T - 4.07545717e-06 * T2 + + 4.78177368e-10 * T3 - 2.23130034e-14 * T4 - 3.08189254e+04 * invT) * + 0.0068860090068998; + // species 136: IC8KETAB + result += + y[136] * + (+3.37134000e+01 + 1.70972612e-02 * T - 3.96509063e-06 * T2 + + 4.67013740e-10 * T3 - 2.18511756e-14 * T4 - 6.57745821e+04 * invT) * + 0.0062416907491901; + // species 141: TC4H9COC2H4S + result += + y[141] * + (+2.34311775e+01 + 1.42802379e-02 * T - 3.28997022e-06 * T2 + + 3.85768892e-10 * T3 - 1.79932354e-14 * T4 - 3.02612030e+04 * invT) * + 0.0088354833009366; } -} -// Returns the entropies in mass units (Eq 28.) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSMS(const amrex::Real T, amrex::Real sms[]) -{ - speciesEntropy(sms, T); - // multiply by R/molecularweight - sms[0] *= 8.248474819596468e+07; // H - sms[1] *= 4.124237409798234e+07; // H2 - sms[2] *= 5.196863940342046e+06; // O - sms[3] *= 2.598431970171023e+06; // O2 - sms[4] *= 4.888847308845322e+06; // OH - sms[5] *= 4.615299815794193e+06; // H2O - sms[6] *= 2.519076112874398e+06; // HO2 - sms[7] *= 2.444423654422661e+06; // H2O2 - sms[8] *= 2.968390795484913e+06; // CO - sms[9] *= 1.889264154639560e+06; // CO2 - sms[10] *= 2.769087663409458e+06; // CH2O - sms[11] *= 2.865277627042952e+06; // HCO - sms[12] *= 1.340523445465181e+06; // HO2CHO - sms[13] *= 1.362669237274361e+06; // O2CHO - sms[14] *= 1.846960618911354e+06; // OCHO - sms[15] *= 2.679146297013998e+06; // CH2OH - sms[16] *= 2.679146297013998e+06; // CH3O - sms[17] *= 1.730701404665440e+06; // CH3O2H - sms[18] *= 1.767793382976472e+06; // CH3O2 - sms[19] *= 5.182610869633635e+06; // CH4 - sms[20] *= 5.530071578419182e+06; // CH3 - sms[21] *= 5.927470320206203e+06; // CH2 - sms[22] *= 5.927470320206203e+06; // CH2(S) - sms[23] *= 2.765035789209591e+06; // C2H6 - sms[24] *= 2.860939583701480e+06; // C2H5 - sms[25] *= 2.963735160103101e+06; // C2H4 - sms[26] *= 3.074193085170909e+06; // C2H3 - sms[27] *= 3.193203248388218e+06; // C2H2 - sms[28] *= 1.887377163451579e+06; // CH3CHO - sms[29] *= 1.931574542491170e+06; // CH3CO - sms[30] *= 1.977891528451897e+06; // CH2CO - sms[31] *= 2.026484344769124e+06; // HCCO - sms[32] *= 1.845157146568705e+06; // C2H5O - sms[33] *= 1.361687294162011e+06; // C2H5O2 - sms[34] *= 1.931574542491170e+06; // C2H3O1-2 - sms[35] *= 1.431553481086990e+06; // CH3COCH3 - sms[36] *= 1.456837436598199e+06; // CH3COCH2 - sms[37] *= 1.483030575441146e+06; // C2H3CHO - sms[38] *= 1.510182835322806e+06; // C2H3CO - sms[39] *= 1.456837436598199e+06; // C2H5CO - sms[40] *= 1.929602130045543e+06; // IC3H7 - sms[41] *= 1.975823440068734e+06; // C3H6 - sms[42] *= 2.024313446340233e+06; // C3H5-A - sms[43] *= 2.024313446340233e+06; // C3H5-S - sms[44] *= 2.024313446340233e+06; // C3H5-T - sms[45] *= 2.075243384039246e+06; // C3H4-P - sms[46] *= 2.075243384039246e+06; // C3H4-A - sms[47] *= 2.128802165592145e+06; // C3H3 - sms[48] *= 2.185198722214313e+06; // C3H2 - sms[49] *= 1.456837436598199e+06; // C3H5O - sms[50] *= 1.107310535532547e+06; // C3H6OOH2-1 - sms[51] *= 7.764357863522659e+05; // C3H6OOH2-1O2 - sms[52] *= 1.107310535532547e+06; // IC3H7O2 - sms[53] *= 9.230292211364862e+05; // C3KET21 - sms[54] *= 1.483030575441146e+06; // CH3CHCO - sms[55] *= 1.455715144294635e+06; // SC4H9 - sms[56] *= 1.455715144294635e+06; // IC4H9 - sms[57] *= 1.455715144294635e+06; // TC4H9 - sms[58] *= 1.481867580051551e+06; // IC4H8 - sms[59] *= 1.508976881697503e+06; // IC4H7 - sms[60] *= 9.330141861159009e+05; // TC4H9O2 - sms[61] *= 9.330141861159009e+05; // IC4H9O2 - sms[62] *= 9.330141861159009e+05; // IC4H8O2H-I - sms[63] *= 1.137176040231586e+06; // TC4H9O - sms[64] *= 9.225785732843523e+05; // TC4H9O2H - sms[65] *= 1.169420472602040e+06; // IC4H7O - sms[66] *= 1.153072880324135e+06; // IC3H7CHO - sms[67] *= 1.169420472602040e+06; // TC3H6CHO - sms[68] *= 6.865102234422056e+05; // IC4H8OOH-IO2 - sms[69] *= 7.986612187842313e+05; // IC4KETII - sms[70] *= 1.153072880324135e+06; // IC4H7OH - sms[71] *= 1.169420472602040e+06; // IC4H6OH - sms[72] *= 1.186238264278330e+06; // IC3H5CHO - sms[73] *= 1.203546837594378e+06; // IC3H5CO - sms[74] *= 9.546100505354014e+05; // TC3H6OCHO - sms[75] *= 1.186238264278330e+06; // IC3H6CO - sms[76] *= 9.436885817257895e+05; // IC4H7OOH - sms[77] *= 8.064698893423902e+05; // TC3H6O2CHO - sms[78] *= 1.456837436598199e+06; // CH2CCH2OH - sms[79] *= 1.168697218019094e+06; // BC5H11 - sms[80] *= 1.185494064041241e+06; // AC5H10 - sms[81] *= 1.185494064041241e+06; // BC5H10 - sms[82] *= 1.185494064041241e+06; // CC5H10 - sms[83] *= 1.202780768462864e+06; // AC5H9-C - sms[84] *= 1.202780768462864e+06; // CC5H9-B - sms[85] *= 9.767242226996735e+05; // AC5H9O-C - sms[86] *= 9.767242226996735e+05; // CC5H9O-B - sms[87] *= 1.456837436598199e+06; // CH3CHCHO - sms[88] *= 9.879117200343669e+05; // BC6H12 - sms[89] *= 9.879117200343669e+05; // CC6H12 - sms[90] *= 1.185494064041241e+06; // C5H10-2 - sms[91] *= 1.508976881697503e+06; // IC4H7-I1 - sms[92] *= 8.381768216935230e+05; // YC7H15 - sms[93] *= 8.467814743151718e+05; // XC7H14 - sms[94] *= 8.467814743151718e+05; // YC7H14 - sms[95] *= 8.555646286983299e+05; // XC7H13-Z - sms[96] *= 8.555646286983299e+05; // YC7H13-Y2 - sms[97] *= 7.346229561895423e+05; // YC7H13O-Y2 - sms[98] *= 6.337484369185746e+05; // YC7H15O2 - sms[99] *= 1.012156723170117e+06; // ACC6H10 - sms[100] *= 1.024731028390303e+06; // ACC6H9-A - sms[101] *= 1.024731028390303e+06; // ACC6H9-D - sms[102] *= 1.168697218019094e+06; // NEOC5H11 - sms[103] *= 8.061258489013331e+05; // NEOC5H11O2 - sms[104] *= 8.061258489013331e+05; // NEOC5H10OOH - sms[105] *= 9.652939162413497e+05; // TC4H9CHO - sms[106] *= 9.767242226996735e+05; // TC4H9CO - sms[107] *= 7.278575721473177e+05; // IC8H18 - sms[108] *= 7.343374742239490e+05; // AC8H17 - sms[109] *= 7.343374742239490e+05; // BC8H17 - sms[110] *= 7.343374742239490e+05; // CC8H17 - sms[111] *= 7.343374742239490e+05; // DC8H17 - sms[112] *= 7.409337900257753e+05; // IC8H16 - sms[113] *= 7.409337900257753e+05; // JC8H16 - sms[114] *= 5.725346447613476e+05; // AC8H17O2 - sms[115] *= 5.725346447613476e+05; // BC8H17O2 - sms[116] *= 5.725346447613476e+05; // CC8H17O2 - sms[117] *= 5.725346447613476e+05; // DC8H17O2 - sms[118] *= 5.685880201157930e+05; // CC8H17O2H - sms[119] *= 6.434197177091725e+05; // CC8H17O - sms[120] *= 5.725346447613476e+05; // AC8H16OOH-A - sms[121] *= 5.725346447613476e+05; // AC8H16OOH-B - sms[122] *= 5.725346447613476e+05; // AC8H16OOH-C - sms[123] *= 5.725346447613476e+05; // BC8H16OOH-A - sms[124] *= 5.725346447613476e+05; // BC8H16OOH-D - sms[125] *= 5.725346447613476e+05; // CC8H16OOH-A - sms[126] *= 5.725346447613476e+05; // DC8H16OOH-C - sms[127] *= 5.725346447613476e+05; // DC8H16OOH-B - sms[128] *= 6.484781513982951e+05; // IC8ETERAB - sms[129] *= 6.484781513982951e+05; // IC8ETERAC - sms[130] *= 6.484781513982951e+05; // IC8ETERBD - sms[131] *= 4.691605133818553e+05; // AC8H16OOH-BO2 - sms[132] *= 4.691605133818553e+05; // BC8H16OOH-AO2 - sms[133] *= 4.691605133818553e+05; // BC8H16OOH-DO2 - sms[134] *= 4.691605133818553e+05; // CC8H16OOH-AO2 - sms[135] *= 4.691605133818553e+05; // DC8H16OOH-BO2 - sms[136] *= 5.189630440821432e+05; // IC8KETAB - sms[137] *= 5.189630440821432e+05; // IC8KETBA - sms[138] *= 5.189630440821432e+05; // IC8KETBD - sms[139] *= 5.189630440821432e+05; // IC8KETDB - sms[140] *= 7.346229561895423e+05; // IC3H7COC3H6-T - sms[141] *= 7.346229561895423e+05; // TC4H9COC2H4S - sms[142] *= 2.967966951578939e+06; // N2 -} - -// GPU version of productionRate: no more use of thermo namespace vectors -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -comp_qfqr( - amrex::Real* qf, - amrex::Real* qr, - const amrex::Real* sc, - const amrex::Real* /*sc_qss*/, - const amrex::Real T, - const amrex::Real invT, - const amrex::Real logT) -{ - - // reaction 16: H + O2 (+M) <=> HO2 (+M) - qf[0] = sc[0] * sc[3]; - qr[0] = sc[6]; - - // reaction 29: H2O2 (+M) <=> 2 OH (+M) - qf[1] = sc[7]; - qr[1] = (sc[4] * sc[4]); - - // reaction 75: H + HCO (+M) <=> CH2O (+M) - qf[2] = sc[0] * sc[11]; - qr[2] = sc[10]; - - // reaction 76: CO + H2 (+M) <=> CH2O (+M) - qf[3] = sc[1] * sc[8]; - qr[3] = sc[10]; - - // reaction 87: CH3O (+M) <=> CH2O + H (+M) - qf[4] = sc[16]; - qr[4] = sc[0] * sc[10]; - - // reaction 96: CH2O + H (+M) <=> CH2OH (+M) - qf[5] = sc[0] * sc[10]; - qr[5] = sc[15]; - - // reaction 111: CH3 + H (+M) <=> CH4 (+M) - qf[6] = sc[0] * sc[20]; - qr[6] = sc[19]; - - // reaction 142: CH3 + O2 (+M) <=> CH3O2 (+M) - qf[7] = sc[3] * sc[20]; - qr[7] = sc[18]; - - // reaction 172: CH2 + H (+M) <=> CH3 (+M) - qf[8] = sc[0] * sc[21]; - qr[8] = sc[20]; - - // reaction 178: 2 CH3 (+M) <=> C2H6 (+M) - qf[9] = (sc[20] * sc[20]); - qr[9] = sc[23]; - - // reaction 179: C2H5 + H (+M) <=> C2H6 (+M) - qf[10] = sc[0] * sc[24]; - qr[10] = sc[23]; - - // reaction 196: C2H4 + H (+M) <=> C2H5 (+M) - qf[11] = sc[0] * sc[25]; - qr[11] = sc[24]; - - // reaction 256: CH2 + CO (+M) <=> CH2CO (+M) - qf[12] = sc[8] * sc[21]; - qr[12] = sc[30]; - - // reaction 276: C2H3 + H (+M) <=> C2H4 (+M) - qf[13] = sc[0] * sc[26]; - qr[13] = sc[25]; - - // reaction 277: C2H4 (+M) <=> C2H2 + H2 (+M) - qf[14] = sc[25]; - qr[14] = sc[1] * sc[27]; - - // reaction 292: C2H2 + H (+M) <=> C2H3 (+M) - qf[15] = sc[0] * sc[27]; - qr[15] = sc[26]; - - // reaction 313: CH3COCH3 (+M) <=> CH3 + CH3CO (+M) - qf[16] = sc[35]; - qr[16] = sc[20] * sc[29]; - - // reaction 40: CO + O (+M) <=> CO2 (+M) - qf[17] = sc[2] * sc[8]; - qr[17] = sc[9]; - - // reaction 249: CH3CO (+M) <=> CH3 + CO (+M) - qf[18] = sc[29]; - qr[18] = sc[8] * sc[20]; - - // reaction 8: H2 + M => 2 H + M - qf[19] = sc[1]; - qr[19] = 0.0; - - // reaction 9: 2 H + M => H2 + M - qf[20] = (sc[0] * sc[0]); - qr[20] = 0.0; - - // reaction 10: O2 + M => 2 O + M - qf[21] = sc[3]; - qr[21] = 0.0; - - // reaction 11: 2 O + M => O2 + M - qf[22] = (sc[2] * sc[2]); - qr[22] = 0.0; - - // reaction 12: OH + M => H + O + M - qf[23] = sc[4]; - qr[23] = 0.0; - - // reaction 13: H + O + M => OH + M - qf[24] = sc[0] * sc[2]; - qr[24] = 0.0; - - // reaction 14: H2O + M => H + OH + M - qf[25] = sc[5]; - qr[25] = 0.0; - - // reaction 15: H + OH + M => H2O + M - qf[26] = sc[0] * sc[4]; - qr[26] = 0.0; - - // reaction 47: HCO + M => CO + H + M - qf[27] = sc[11]; - qr[27] = 0.0; - - // reaction 48: CO + H + M => HCO + M - qf[28] = sc[0] * sc[8]; - qr[28] = 0.0; - - // reaction 70: OCHO + M => CO2 + H + M - qf[29] = sc[14]; - qr[29] = 0.0; - - // reaction 71: CO2 + H + M => OCHO + M - qf[30] = sc[0] * sc[9]; - qr[30] = 0.0; - - // reaction 469: C3H4-A + M => C3H3 + H + M - qf[31] = sc[46]; - qr[31] = 0.0; + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 76: IC4H7OOH + result += + y[76] * + (+1.99117402e+00 + 2.51674639e-02 * T - 1.18760020e-05 * T2 + + 3.34880385e-09 * T3 - 4.22106818e-13 * T4 - 1.51095046e+04 * invT) * + 0.0113499648151091; + // species 93: XC7H14 + result += + y[93] * + (-2.33081497e+00 + 4.10541176e-02 * T - 1.83041101e-05 * T2 + + 4.85712370e-09 * T3 - 5.77773084e-13 * T4 - 1.32021384e+04 * invT) * + 0.0101844402122437; + // species 94: YC7H14 + result += + y[94] * + (-1.84223265e+00 + 3.94899149e-02 * T - 1.68191492e-05 * T2 + + 4.22335120e-09 * T3 - 4.74403974e-13 * T4 - 1.45971538e+04 * invT) * + 0.0101844402122437; + // species 95: XC7H13-Z + result += + y[95] * + (-2.64635315e+00 + 4.02254975e-02 * T - 1.81630484e-05 * T2 + + 4.84751925e-09 * T3 - 5.76164764e-13 * T4 + 3.80138821e+03 * invT) * + 0.0102900772784804; + // species 103: NEOC5H11O2 + result += + y[103] * + (-1.39177552e+00 + 3.76150014e-02 * T - 1.88595848e-05 * T2 + + 5.66812140e-09 * T3 - 7.56890740e-13 * T4 - 1.60564398e+04 * invT) * + 0.0096954654308180; + // species 134: CC8H16OOH-AO2 + result += + y[134] * + (-1.68458304e+00 + 6.57139565e-02 * T - 3.55294623e-05 * T2 + + 1.13617970e-08 * T3 - 1.58826158e-12 * T4 - 3.75095420e+04 * invT) * + 0.0056427039837490; + } else { + // species 76: IC4H7OOH + result += + y[76] * + (+1.59234564e+01 + 8.91983845e-03 * T - 2.04757760e-06 * T2 + + 2.39473757e-10 * T3 - 1.11487661e-14 * T4 - 2.00040686e+04 * invT) * + 0.0113499648151091; + // species 93: XC7H14 + result += + y[93] * + (+2.00164030e+01 + 1.57607298e-02 * T - 3.60246490e-06 * T2 + + 4.20100477e-10 * T3 - 1.95178463e-14 * T4 - 2.12117050e+04 * invT) * + 0.0101844402122437; + // species 94: YC7H14 + result += + y[94] * + (+1.95074323e+01 + 1.59822083e-02 * T - 3.65395927e-06 * T2 + + 4.26159340e-10 * T3 - 1.98007224e-14 * T4 - 2.23945609e+04 * invT) * + 0.0101844402122437; + // species 95: XC7H13-Z + result += + y[95] * + (+1.96194069e+01 + 1.49139895e-02 * T - 3.41478947e-06 * T2 + + 3.98692317e-10 * T3 - 1.85391608e-14 * T4 - 4.13779765e+03 * invT) * + 0.0102900772784804; + // species 103: NEOC5H11O2 + result += + y[103] * + (+1.95483317e+01 + 1.23152325e-02 * T - 2.83639596e-06 * T2 + + 3.32472810e-10 * T3 - 1.55026336e-14 * T4 - 2.32426335e+04 * invT) * + 0.0096954654308180; + // species 134: CC8H16OOH-AO2 + result += + y[134] * + (+3.58128611e+01 + 1.85651416e-02 * T - 4.30554307e-06 * T2 + + 5.07058687e-10 * T3 - 2.37216690e-14 * T4 - 4.99876829e+04 * invT) * + 0.0056427039837490; + } - // reaction 470: C3H3 + H + M => C3H4-A + M - qf[32] = sc[0] * sc[47]; - qr[32] = 0.0; + // species with midpoint at T=1253 kelvin + if (T < 1253) { + // species 87: CH3CHCHO + result += + y[87] * + (-3.72811212e+00 + 1.90177241e-02 * T - 6.55940440e-06 * T2 + + 1.27388642e-09 * T3 - 1.45757818e-13 * T4 - 3.51122739e+03 * invT) * + 0.0175217269414073; + } else { + // species 87: CH3CHCHO + result += + y[87] * + (+7.27772090e+00 + 9.78435940e-03 * T - 2.82525030e-06 * T2 + + 3.83124320e-10 * T3 - 1.97288308e-14 * T4 - 8.34456062e+03 * invT) * + 0.0175217269414073; + } - // reaction 491: C3H4-P + M => C3H3 + H + M - qf[33] = sc[45]; - qr[33] = 0.0; + // species with midpoint at T=1398 kelvin + if (T < 1398) { + // species 100: ACC6H9-A + result += + y[100] * + (-2.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + + 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + 2.10506573e+04 * invT) * + 0.0123246814069856; + // species 101: ACC6H9-D + result += + y[101] * + (-2.70849840e+00 + 3.61216337e-02 * T - 2.07383502e-05 * T2 + + 7.08998147e-09 * T3 - 1.04574070e-12 * T4 + 2.10506573e+04 * invT) * + 0.0123246814069856; + // species 119: CC8H17O + result += + y[119] * + (-4.83187637e+00 + 5.92907770e-02 * T - 3.06963249e-05 * T2 + + 9.35788083e-09 * T3 - 1.24344684e-12 * T4 - 2.54590182e+04 * invT) * + 0.0077385604729808; + } else { + // species 100: ACC6H9-A + result += + y[100] * + (+1.65340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + + 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + 1.49755134e+04 * invT) * + 0.0123246814069856; + // species 101: ACC6H9-D + result += + y[101] * + (+1.65340261e+01 + 1.02380972e-02 * T - 2.33278667e-06 * T2 + + 2.71456875e-10 * T3 - 1.25929615e-14 * T4 + 1.49755134e+04 * invT) * + 0.0123246814069856; + // species 119: CC8H17O + result += + y[119] * + (+2.84459429e+01 + 1.79708215e-02 * T - 4.08957880e-06 * T2 + + 4.75583983e-10 * T3 - 2.20551350e-14 * T4 - 3.65164717e+04 * invT) * + 0.0077385604729808; + } - // reaction 492: C3H3 + H + M => C3H4-P + M - qf[34] = sc[0] * sc[47]; - qr[34] = 0.0; + // species with midpoint at T=1449 kelvin + if (T < 1449) { + // species 102: NEOC5H11 + result += + y[102] * + (+2.39222761e+00 + 1.77034544e-02 * T + 4.00066933e-06 * T2 - + 5.85281587e-09 * T3 + 1.35999187e-12 * T4 + 1.81088321e+03 * invT) * + 0.0140561966743039; + } else { + // species 102: NEOC5H11 + result += + y[102] * + (+1.93101659e+01 + 1.07323349e-02 * T - 2.57375254e-06 * T2 + + 3.09956705e-10 * T3 - 1.47281513e-14 * T4 - 6.45138607e+03 * invT) * + 0.0140561966743039; + } - // reaction 0: H + O2 => O + OH - qf[35] = sc[0] * sc[3]; - qr[35] = 0.0; + // species with midpoint at T=1403 kelvin + if (T < 1403) { + // species 128: IC8ETERAB + result += + y[128] * + (-8.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + + 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - 2.88197649e+04 * invT) * + 0.0077993994462426; + // species 130: IC8ETERBD + result += + y[130] * + (-8.80049041e+00 + 6.17904385e-02 * T - 3.19540510e-05 * T2 + + 9.58863155e-09 * T3 - 1.24352286e-12 * T4 - 2.88197649e+04 * invT) * + 0.0077993994462426; + } else { + // species 128: IC8ETERAB + result += + y[128] * + (+2.66798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + + 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - 4.05912134e+04 * invT) * + 0.0077993994462426; + // species 130: IC8ETERBD + result += + y[130] * + (+2.66798014e+01 + 1.79661503e-02 * T - 4.10242190e-06 * T2 + + 4.78173020e-10 * T3 - 2.22108508e-14 * T4 - 4.05912134e+04 * invT) * + 0.0077993994462426; + } - // reaction 1: O + OH => H + O2 - qf[36] = sc[2] * sc[4]; - qr[36] = 0.0; + // species with midpoint at T=1401 kelvin + if (T < 1401) { + // species 129: IC8ETERAC + result += + y[129] * + (-1.05918728e+01 + 6.41182385e-02 * T - 3.34421613e-05 * T2 + + 1.00971239e-08 * T3 - 1.31466745e-12 * T4 - 4.05657072e+04 * invT) * + 0.0077993994462426; + } else { + // species 129: IC8ETERAC + result += + y[129] * + (+2.64247596e+01 + 1.81961085e-02 * T - 4.14305077e-06 * T2 + + 4.82038208e-10 * T3 - 2.23636910e-14 * T4 - 5.27913842e+04 * invT) * + 0.0077993994462426; + } - // reaction 2: H2 + O => H + OH - qf[37] = sc[1] * sc[2]; - qr[37] = 0.0; + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - // reaction 3: H + OH => H2 + O - qf[38] = sc[0] * sc[4]; - qr[38] = 0.0; + ubms = result * RT; +} - // reaction 4: H2 + OH => H + H2O - qf[39] = sc[1] * sc[4]; - qr[39] = 0.0; +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[143]; // temporary storage + speciesEntropy(sor, T); - // reaction 5: H + H2O => H2 + OH - qf[40] = sc[0] * sc[5]; - qr[40] = 0.0; + // Compute Eq 42 + for (int id = 0; id < 143; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } - // reaction 6: H2O + O => 2 OH - qf[41] = sc[2] * sc[5]; - qr[41] = 0.0; + sbml = result * 8.31446261815324e+07; +} - // reaction 7: 2 OH => H2O + O - qf[42] = (sc[4] * sc[4]); - qr[42] = 0.0; +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[143]; // temporary storage + amrex::Real x[143]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual - // reaction 17: H + HO2 => H2 + O2 - qf[43] = sc[0] * sc[6]; - qr[43] = 0.0; - - // reaction 18: H2 + O2 => H + HO2 - qf[44] = sc[1] * sc[3]; - qr[44] = 0.0; - - // reaction 19: H + HO2 => 2 OH - qf[45] = sc[0] * sc[6]; - qr[45] = 0.0; - - // reaction 20: 2 OH => H + HO2 - qf[46] = (sc[4] * sc[4]); - qr[46] = 0.0; - - // reaction 21: HO2 + O => O2 + OH - qf[47] = sc[2] * sc[6]; - qr[47] = 0.0; - - // reaction 22: O2 + OH => HO2 + O - qf[48] = sc[3] * sc[4]; - qr[48] = 0.0; - - // reaction 23: HO2 + OH => H2O + O2 - qf[49] = sc[4] * sc[6]; - qr[49] = 0.0; - - // reaction 24: H2O + O2 => HO2 + OH - qf[50] = sc[3] * sc[5]; - qr[50] = 0.0; - - // reaction 25: H2O2 + O2 => 2 HO2 - qf[51] = sc[3] * sc[7]; - qr[51] = 0.0; - - // reaction 26: 2 HO2 => H2O2 + O2 - qf[52] = (sc[6] * sc[6]); - qr[52] = 0.0; - - // reaction 27: H2O2 + O2 => 2 HO2 - qf[53] = sc[3] * sc[7]; - qr[53] = 0.0; - - // reaction 28: 2 HO2 => H2O2 + O2 - qf[54] = (sc[6] * sc[6]); - qr[54] = 0.0; - - // reaction 30: H + H2O2 => H2O + OH - qf[55] = sc[0] * sc[7]; - qr[55] = 0.0; - - // reaction 31: H2O + OH => H + H2O2 - qf[56] = sc[4] * sc[5]; - qr[56] = 0.0; - - // reaction 32: H + H2O2 => H2 + HO2 - qf[57] = sc[0] * sc[7]; - qr[57] = 0.0; - - // reaction 33: H2 + HO2 => H + H2O2 - qf[58] = sc[1] * sc[6]; - qr[58] = 0.0; - - // reaction 34: H2O2 + O => HO2 + OH - qf[59] = sc[2] * sc[7]; - qr[59] = 0.0; - - // reaction 35: HO2 + OH => H2O2 + O - qf[60] = sc[4] * sc[6]; - qr[60] = 0.0; + // Compute inverse of mean molecular wt first + for (int i = 0; i < 143; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (1.008000 * YOW); + x[1] = y[1] / (2.016000 * YOW); + x[2] = y[2] / (15.999000 * YOW); + x[3] = y[3] / (31.998000 * YOW); + x[4] = y[4] / (17.007000 * YOW); + x[5] = y[5] / (18.015000 * YOW); + x[6] = y[6] / (33.006000 * YOW); + x[7] = y[7] / (34.014000 * YOW); + x[8] = y[8] / (28.010000 * YOW); + x[9] = y[9] / (44.009000 * YOW); + x[10] = y[10] / (30.026000 * YOW); + x[11] = y[11] / (29.018000 * YOW); + x[12] = y[12] / (62.024000 * YOW); + x[13] = y[13] / (61.016000 * YOW); + x[14] = y[14] / (45.017000 * YOW); + x[15] = y[15] / (31.034000 * YOW); + x[16] = y[16] / (31.034000 * YOW); + x[17] = y[17] / (48.041000 * YOW); + x[18] = y[18] / (47.033000 * YOW); + x[19] = y[19] / (16.043000 * YOW); + x[20] = y[20] / (15.035000 * YOW); + x[21] = y[21] / (14.027000 * YOW); + x[22] = y[22] / (14.027000 * YOW); + x[23] = y[23] / (30.070000 * YOW); + x[24] = y[24] / (29.062000 * YOW); + x[25] = y[25] / (28.054000 * YOW); + x[26] = y[26] / (27.046000 * YOW); + x[27] = y[27] / (26.038000 * YOW); + x[28] = y[28] / (44.053000 * YOW); + x[29] = y[29] / (43.045000 * YOW); + x[30] = y[30] / (42.037000 * YOW); + x[31] = y[31] / (41.029000 * YOW); + x[32] = y[32] / (45.061000 * YOW); + x[33] = y[33] / (61.060000 * YOW); + x[34] = y[34] / (43.045000 * YOW); + x[35] = y[35] / (58.080000 * YOW); + x[36] = y[36] / (57.072000 * YOW); + x[37] = y[37] / (56.064000 * YOW); + x[38] = y[38] / (55.056000 * YOW); + x[39] = y[39] / (57.072000 * YOW); + x[40] = y[40] / (43.089000 * YOW); + x[41] = y[41] / (42.081000 * YOW); + x[42] = y[42] / (41.073000 * YOW); + x[43] = y[43] / (41.073000 * YOW); + x[44] = y[44] / (41.073000 * YOW); + x[45] = y[45] / (40.065000 * YOW); + x[46] = y[46] / (40.065000 * YOW); + x[47] = y[47] / (39.057000 * YOW); + x[48] = y[48] / (38.049000 * YOW); + x[49] = y[49] / (57.072000 * YOW); + x[50] = y[50] / (75.087000 * YOW); + x[51] = y[51] / (107.085000 * YOW); + x[52] = y[52] / (75.087000 * YOW); + x[53] = y[53] / (90.078000 * YOW); + x[54] = y[54] / (56.064000 * YOW); + x[55] = y[55] / (57.116000 * YOW); + x[56] = y[56] / (57.116000 * YOW); + x[57] = y[57] / (57.116000 * YOW); + x[58] = y[58] / (56.108000 * YOW); + x[59] = y[59] / (55.100000 * YOW); + x[60] = y[60] / (89.114000 * YOW); + x[61] = y[61] / (89.114000 * YOW); + x[62] = y[62] / (89.114000 * YOW); + x[63] = y[63] / (73.115000 * YOW); + x[64] = y[64] / (90.122000 * YOW); + x[65] = y[65] / (71.099000 * YOW); + x[66] = y[66] / (72.107000 * YOW); + x[67] = y[67] / (71.099000 * YOW); + x[68] = y[68] / (121.112000 * YOW); + x[69] = y[69] / (104.105000 * YOW); + x[70] = y[70] / (72.107000 * YOW); + x[71] = y[71] / (71.099000 * YOW); + x[72] = y[72] / (70.091000 * YOW); + x[73] = y[73] / (69.083000 * YOW); + x[74] = y[74] / (87.098000 * YOW); + x[75] = y[75] / (70.091000 * YOW); + x[76] = y[76] / (88.106000 * YOW); + x[77] = y[77] / (103.097000 * YOW); + x[78] = y[78] / (57.072000 * YOW); + x[79] = y[79] / (71.143000 * YOW); + x[80] = y[80] / (70.135000 * YOW); + x[81] = y[81] / (70.135000 * YOW); + x[82] = y[82] / (70.135000 * YOW); + x[83] = y[83] / (69.127000 * YOW); + x[84] = y[84] / (69.127000 * YOW); + x[85] = y[85] / (85.126000 * YOW); + x[86] = y[86] / (85.126000 * YOW); + x[87] = y[87] / (57.072000 * YOW); + x[88] = y[88] / (84.162000 * YOW); + x[89] = y[89] / (84.162000 * YOW); + x[90] = y[90] / (70.135000 * YOW); + x[91] = y[91] / (55.100000 * YOW); + x[92] = y[92] / (99.197000 * YOW); + x[93] = y[93] / (98.189000 * YOW); + x[94] = y[94] / (98.189000 * YOW); + x[95] = y[95] / (97.181000 * YOW); + x[96] = y[96] / (97.181000 * YOW); + x[97] = y[97] / (113.180000 * YOW); + x[98] = y[98] / (131.195000 * YOW); + x[99] = y[99] / (82.146000 * YOW); + x[100] = y[100] / (81.138000 * YOW); + x[101] = y[101] / (81.138000 * YOW); + x[102] = y[102] / (71.143000 * YOW); + x[103] = y[103] / (103.141000 * YOW); + x[104] = y[104] / (103.141000 * YOW); + x[105] = y[105] / (86.134000 * YOW); + x[106] = y[106] / (85.126000 * YOW); + x[107] = y[107] / (114.232000 * YOW); + x[108] = y[108] / (113.224000 * YOW); + x[109] = y[109] / (113.224000 * YOW); + x[110] = y[110] / (113.224000 * YOW); + x[111] = y[111] / (113.224000 * YOW); + x[112] = y[112] / (112.216000 * YOW); + x[113] = y[113] / (112.216000 * YOW); + x[114] = y[114] / (145.222000 * YOW); + x[115] = y[115] / (145.222000 * YOW); + x[116] = y[116] / (145.222000 * YOW); + x[117] = y[117] / (145.222000 * YOW); + x[118] = y[118] / (146.230000 * YOW); + x[119] = y[119] / (129.223000 * YOW); + x[120] = y[120] / (145.222000 * YOW); + x[121] = y[121] / (145.222000 * YOW); + x[122] = y[122] / (145.222000 * YOW); + x[123] = y[123] / (145.222000 * YOW); + x[124] = y[124] / (145.222000 * YOW); + x[125] = y[125] / (145.222000 * YOW); + x[126] = y[126] / (145.222000 * YOW); + x[127] = y[127] / (145.222000 * YOW); + x[128] = y[128] / (128.215000 * YOW); + x[129] = y[129] / (128.215000 * YOW); + x[130] = y[130] / (128.215000 * YOW); + x[131] = y[131] / (177.220000 * YOW); + x[132] = y[132] / (177.220000 * YOW); + x[133] = y[133] / (177.220000 * YOW); + x[134] = y[134] / (177.220000 * YOW); + x[135] = y[135] / (177.220000 * YOW); + x[136] = y[136] / (160.213000 * YOW); + x[137] = y[137] / (160.213000 * YOW); + x[138] = y[138] / (160.213000 * YOW); + x[139] = y[139] / (160.213000 * YOW); + x[140] = y[140] / (113.180000 * YOW); + x[141] = y[141] / (113.180000 * YOW); + x[142] = y[142] / (28.014000 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 143; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} - // reaction 36: H2O2 + OH => H2O + HO2 - qf[61] = sc[4] * sc[7]; - qr[61] = 0.0; +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + } + for (int i = 0; i < maxiter; ++i) { + CKUBMS(t1, y, e1); + CKCVBS(t1, y, cv); + dt = (e - e1) / cv; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} - // reaction 37: H2O + HO2 => H2O2 + OH - qf[62] = sc[5] * sc[6]; - qr[62] = 0.0; +// get temperature given enthalpy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_HY( + const amrex::Real h, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real h1, hmin, hmax, cp, t1, dt; + CKHBMS(tmin, y, hmin); + CKHBMS(tmax, y, hmax); + if (h < hmin) { + // Linear Extrapolation below tmin + CKCPBS(tmin, y, cp); + t = tmin - (hmin - h) / cp; + ierr = 1; + return; + } + if (h > hmax) { + // Linear Extrapolation above tmax + CKCPBS(tmax, y, cp); + t = tmax - (hmax - h) / cp; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (hmax - hmin) * (h - hmin); + } + for (int i = 0; i < maxiter; ++i) { + CKHBMS(t1, y, h1); + CKCPBS(t1, y, cp); + dt = (h - h1) / cp; + if (dt > 100.) { + dt = 100.; + } else if (dt < -100.) { + dt = -100.; + } else if (fabs(dt) < tol) { + break; + } + t1 += dt; + } + t = t1; + ierr = 0; +} - // reaction 38: H2O2 + OH => H2O + HO2 - qf[63] = sc[4] * sc[7]; - qr[63] = 0.0; +// Compute P = rhoRT/W(x) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPX( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& P) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 1.008000; // H + XW += x[1] * 2.016000; // H2 + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 28.010000; // CO + XW += x[9] * 44.009000; // CO2 + XW += x[10] * 30.026000; // CH2O + XW += x[11] * 29.018000; // HCO + XW += x[12] * 62.024000; // HO2CHO + XW += x[13] * 61.016000; // O2CHO + XW += x[14] * 45.017000; // OCHO + XW += x[15] * 31.034000; // CH2OH + XW += x[16] * 31.034000; // CH3O + XW += x[17] * 48.041000; // CH3O2H + XW += x[18] * 47.033000; // CH3O2 + XW += x[19] * 16.043000; // CH4 + XW += x[20] * 15.035000; // CH3 + XW += x[21] * 14.027000; // CH2 + XW += x[22] * 14.027000; // CH2(S) + XW += x[23] * 30.070000; // C2H6 + XW += x[24] * 29.062000; // C2H5 + XW += x[25] * 28.054000; // C2H4 + XW += x[26] * 27.046000; // C2H3 + XW += x[27] * 26.038000; // C2H2 + XW += x[28] * 44.053000; // CH3CHO + XW += x[29] * 43.045000; // CH3CO + XW += x[30] * 42.037000; // CH2CO + XW += x[31] * 41.029000; // HCCO + XW += x[32] * 45.061000; // C2H5O + XW += x[33] * 61.060000; // C2H5O2 + XW += x[34] * 43.045000; // C2H3O1-2 + XW += x[35] * 58.080000; // CH3COCH3 + XW += x[36] * 57.072000; // CH3COCH2 + XW += x[37] * 56.064000; // C2H3CHO + XW += x[38] * 55.056000; // C2H3CO + XW += x[39] * 57.072000; // C2H5CO + XW += x[40] * 43.089000; // IC3H7 + XW += x[41] * 42.081000; // C3H6 + XW += x[42] * 41.073000; // C3H5-A + XW += x[43] * 41.073000; // C3H5-S + XW += x[44] * 41.073000; // C3H5-T + XW += x[45] * 40.065000; // C3H4-P + XW += x[46] * 40.065000; // C3H4-A + XW += x[47] * 39.057000; // C3H3 + XW += x[48] * 38.049000; // C3H2 + XW += x[49] * 57.072000; // C3H5O + XW += x[50] * 75.087000; // C3H6OOH2-1 + XW += x[51] * 107.085000; // C3H6OOH2-1O2 + XW += x[52] * 75.087000; // IC3H7O2 + XW += x[53] * 90.078000; // C3KET21 + XW += x[54] * 56.064000; // CH3CHCO + XW += x[55] * 57.116000; // SC4H9 + XW += x[56] * 57.116000; // IC4H9 + XW += x[57] * 57.116000; // TC4H9 + XW += x[58] * 56.108000; // IC4H8 + XW += x[59] * 55.100000; // IC4H7 + XW += x[60] * 89.114000; // TC4H9O2 + XW += x[61] * 89.114000; // IC4H9O2 + XW += x[62] * 89.114000; // IC4H8O2H-I + XW += x[63] * 73.115000; // TC4H9O + XW += x[64] * 90.122000; // TC4H9O2H + XW += x[65] * 71.099000; // IC4H7O + XW += x[66] * 72.107000; // IC3H7CHO + XW += x[67] * 71.099000; // TC3H6CHO + XW += x[68] * 121.112000; // IC4H8OOH-IO2 + XW += x[69] * 104.105000; // IC4KETII + XW += x[70] * 72.107000; // IC4H7OH + XW += x[71] * 71.099000; // IC4H6OH + XW += x[72] * 70.091000; // IC3H5CHO + XW += x[73] * 69.083000; // IC3H5CO + XW += x[74] * 87.098000; // TC3H6OCHO + XW += x[75] * 70.091000; // IC3H6CO + XW += x[76] * 88.106000; // IC4H7OOH + XW += x[77] * 103.097000; // TC3H6O2CHO + XW += x[78] * 57.072000; // CH2CCH2OH + XW += x[79] * 71.143000; // BC5H11 + XW += x[80] * 70.135000; // AC5H10 + XW += x[81] * 70.135000; // BC5H10 + XW += x[82] * 70.135000; // CC5H10 + XW += x[83] * 69.127000; // AC5H9-C + XW += x[84] * 69.127000; // CC5H9-B + XW += x[85] * 85.126000; // AC5H9O-C + XW += x[86] * 85.126000; // CC5H9O-B + XW += x[87] * 57.072000; // CH3CHCHO + XW += x[88] * 84.162000; // BC6H12 + XW += x[89] * 84.162000; // CC6H12 + XW += x[90] * 70.135000; // C5H10-2 + XW += x[91] * 55.100000; // IC4H7-I1 + XW += x[92] * 99.197000; // YC7H15 + XW += x[93] * 98.189000; // XC7H14 + XW += x[94] * 98.189000; // YC7H14 + XW += x[95] * 97.181000; // XC7H13-Z + XW += x[96] * 97.181000; // YC7H13-Y2 + XW += x[97] * 113.180000; // YC7H13O-Y2 + XW += x[98] * 131.195000; // YC7H15O2 + XW += x[99] * 82.146000; // ACC6H10 + XW += x[100] * 81.138000; // ACC6H9-A + XW += x[101] * 81.138000; // ACC6H9-D + XW += x[102] * 71.143000; // NEOC5H11 + XW += x[103] * 103.141000; // NEOC5H11O2 + XW += x[104] * 103.141000; // NEOC5H10OOH + XW += x[105] * 86.134000; // TC4H9CHO + XW += x[106] * 85.126000; // TC4H9CO + XW += x[107] * 114.232000; // IC8H18 + XW += x[108] * 113.224000; // AC8H17 + XW += x[109] * 113.224000; // BC8H17 + XW += x[110] * 113.224000; // CC8H17 + XW += x[111] * 113.224000; // DC8H17 + XW += x[112] * 112.216000; // IC8H16 + XW += x[113] * 112.216000; // JC8H16 + XW += x[114] * 145.222000; // AC8H17O2 + XW += x[115] * 145.222000; // BC8H17O2 + XW += x[116] * 145.222000; // CC8H17O2 + XW += x[117] * 145.222000; // DC8H17O2 + XW += x[118] * 146.230000; // CC8H17O2H + XW += x[119] * 129.223000; // CC8H17O + XW += x[120] * 145.222000; // AC8H16OOH-A + XW += x[121] * 145.222000; // AC8H16OOH-B + XW += x[122] * 145.222000; // AC8H16OOH-C + XW += x[123] * 145.222000; // BC8H16OOH-A + XW += x[124] * 145.222000; // BC8H16OOH-D + XW += x[125] * 145.222000; // CC8H16OOH-A + XW += x[126] * 145.222000; // DC8H16OOH-C + XW += x[127] * 145.222000; // DC8H16OOH-B + XW += x[128] * 128.215000; // IC8ETERAB + XW += x[129] * 128.215000; // IC8ETERAC + XW += x[130] * 128.215000; // IC8ETERBD + XW += x[131] * 177.220000; // AC8H16OOH-BO2 + XW += x[132] * 177.220000; // BC8H16OOH-AO2 + XW += x[133] * 177.220000; // BC8H16OOH-DO2 + XW += x[134] * 177.220000; // CC8H16OOH-AO2 + XW += x[135] * 177.220000; // DC8H16OOH-BO2 + XW += x[136] * 160.213000; // IC8KETAB + XW += x[137] * 160.213000; // IC8KETBA + XW += x[138] * 160.213000; // IC8KETBD + XW += x[139] * 160.213000; // IC8KETDB + XW += x[140] * 113.180000; // IC3H7COC3H6-T + XW += x[141] * 113.180000; // TC4H9COC2H4S + XW += x[142] * 28.014000; // N2 + P = rho * 8.31446261815324e+07 * T / XW; // P = rho*R*T/W +} - // reaction 39: H2O + HO2 => H2O2 + OH - qf[64] = sc[5] * sc[6]; - qr[64] = 0.0; +// Compute P = rhoRT/W(y) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPY( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& P) +{ + amrex::Real YOW = 0; // for computing mean MW - // reaction 41: CO + O2 => CO2 + O - qf[65] = sc[3] * sc[8]; - qr[65] = 0.0; + for (int i = 0; i < 143; i++) { + YOW += y[i] * imw(i); + } + P = rho * 8.31446261815324e+07 * T * YOW; // P = rho*R*T/W +} - // reaction 42: CO2 + O => CO + O2 - qf[66] = sc[2] * sc[9]; - qr[66] = 0.0; +// Compute P = rhoRT/W(c) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKPC( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& P) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 1.008000; // H + W += c[1] * 2.016000; // H2 + W += c[2] * 15.999000; // O + W += c[3] * 31.998000; // O2 + W += c[4] * 17.007000; // OH + W += c[5] * 18.015000; // H2O + W += c[6] * 33.006000; // HO2 + W += c[7] * 34.014000; // H2O2 + W += c[8] * 28.010000; // CO + W += c[9] * 44.009000; // CO2 + W += c[10] * 30.026000; // CH2O + W += c[11] * 29.018000; // HCO + W += c[12] * 62.024000; // HO2CHO + W += c[13] * 61.016000; // O2CHO + W += c[14] * 45.017000; // OCHO + W += c[15] * 31.034000; // CH2OH + W += c[16] * 31.034000; // CH3O + W += c[17] * 48.041000; // CH3O2H + W += c[18] * 47.033000; // CH3O2 + W += c[19] * 16.043000; // CH4 + W += c[20] * 15.035000; // CH3 + W += c[21] * 14.027000; // CH2 + W += c[22] * 14.027000; // CH2(S) + W += c[23] * 30.070000; // C2H6 + W += c[24] * 29.062000; // C2H5 + W += c[25] * 28.054000; // C2H4 + W += c[26] * 27.046000; // C2H3 + W += c[27] * 26.038000; // C2H2 + W += c[28] * 44.053000; // CH3CHO + W += c[29] * 43.045000; // CH3CO + W += c[30] * 42.037000; // CH2CO + W += c[31] * 41.029000; // HCCO + W += c[32] * 45.061000; // C2H5O + W += c[33] * 61.060000; // C2H5O2 + W += c[34] * 43.045000; // C2H3O1-2 + W += c[35] * 58.080000; // CH3COCH3 + W += c[36] * 57.072000; // CH3COCH2 + W += c[37] * 56.064000; // C2H3CHO + W += c[38] * 55.056000; // C2H3CO + W += c[39] * 57.072000; // C2H5CO + W += c[40] * 43.089000; // IC3H7 + W += c[41] * 42.081000; // C3H6 + W += c[42] * 41.073000; // C3H5-A + W += c[43] * 41.073000; // C3H5-S + W += c[44] * 41.073000; // C3H5-T + W += c[45] * 40.065000; // C3H4-P + W += c[46] * 40.065000; // C3H4-A + W += c[47] * 39.057000; // C3H3 + W += c[48] * 38.049000; // C3H2 + W += c[49] * 57.072000; // C3H5O + W += c[50] * 75.087000; // C3H6OOH2-1 + W += c[51] * 107.085000; // C3H6OOH2-1O2 + W += c[52] * 75.087000; // IC3H7O2 + W += c[53] * 90.078000; // C3KET21 + W += c[54] * 56.064000; // CH3CHCO + W += c[55] * 57.116000; // SC4H9 + W += c[56] * 57.116000; // IC4H9 + W += c[57] * 57.116000; // TC4H9 + W += c[58] * 56.108000; // IC4H8 + W += c[59] * 55.100000; // IC4H7 + W += c[60] * 89.114000; // TC4H9O2 + W += c[61] * 89.114000; // IC4H9O2 + W += c[62] * 89.114000; // IC4H8O2H-I + W += c[63] * 73.115000; // TC4H9O + W += c[64] * 90.122000; // TC4H9O2H + W += c[65] * 71.099000; // IC4H7O + W += c[66] * 72.107000; // IC3H7CHO + W += c[67] * 71.099000; // TC3H6CHO + W += c[68] * 121.112000; // IC4H8OOH-IO2 + W += c[69] * 104.105000; // IC4KETII + W += c[70] * 72.107000; // IC4H7OH + W += c[71] * 71.099000; // IC4H6OH + W += c[72] * 70.091000; // IC3H5CHO + W += c[73] * 69.083000; // IC3H5CO + W += c[74] * 87.098000; // TC3H6OCHO + W += c[75] * 70.091000; // IC3H6CO + W += c[76] * 88.106000; // IC4H7OOH + W += c[77] * 103.097000; // TC3H6O2CHO + W += c[78] * 57.072000; // CH2CCH2OH + W += c[79] * 71.143000; // BC5H11 + W += c[80] * 70.135000; // AC5H10 + W += c[81] * 70.135000; // BC5H10 + W += c[82] * 70.135000; // CC5H10 + W += c[83] * 69.127000; // AC5H9-C + W += c[84] * 69.127000; // CC5H9-B + W += c[85] * 85.126000; // AC5H9O-C + W += c[86] * 85.126000; // CC5H9O-B + W += c[87] * 57.072000; // CH3CHCHO + W += c[88] * 84.162000; // BC6H12 + W += c[89] * 84.162000; // CC6H12 + W += c[90] * 70.135000; // C5H10-2 + W += c[91] * 55.100000; // IC4H7-I1 + W += c[92] * 99.197000; // YC7H15 + W += c[93] * 98.189000; // XC7H14 + W += c[94] * 98.189000; // YC7H14 + W += c[95] * 97.181000; // XC7H13-Z + W += c[96] * 97.181000; // YC7H13-Y2 + W += c[97] * 113.180000; // YC7H13O-Y2 + W += c[98] * 131.195000; // YC7H15O2 + W += c[99] * 82.146000; // ACC6H10 + W += c[100] * 81.138000; // ACC6H9-A + W += c[101] * 81.138000; // ACC6H9-D + W += c[102] * 71.143000; // NEOC5H11 + W += c[103] * 103.141000; // NEOC5H11O2 + W += c[104] * 103.141000; // NEOC5H10OOH + W += c[105] * 86.134000; // TC4H9CHO + W += c[106] * 85.126000; // TC4H9CO + W += c[107] * 114.232000; // IC8H18 + W += c[108] * 113.224000; // AC8H17 + W += c[109] * 113.224000; // BC8H17 + W += c[110] * 113.224000; // CC8H17 + W += c[111] * 113.224000; // DC8H17 + W += c[112] * 112.216000; // IC8H16 + W += c[113] * 112.216000; // JC8H16 + W += c[114] * 145.222000; // AC8H17O2 + W += c[115] * 145.222000; // BC8H17O2 + W += c[116] * 145.222000; // CC8H17O2 + W += c[117] * 145.222000; // DC8H17O2 + W += c[118] * 146.230000; // CC8H17O2H + W += c[119] * 129.223000; // CC8H17O + W += c[120] * 145.222000; // AC8H16OOH-A + W += c[121] * 145.222000; // AC8H16OOH-B + W += c[122] * 145.222000; // AC8H16OOH-C + W += c[123] * 145.222000; // BC8H16OOH-A + W += c[124] * 145.222000; // BC8H16OOH-D + W += c[125] * 145.222000; // CC8H16OOH-A + W += c[126] * 145.222000; // DC8H16OOH-C + W += c[127] * 145.222000; // DC8H16OOH-B + W += c[128] * 128.215000; // IC8ETERAB + W += c[129] * 128.215000; // IC8ETERAC + W += c[130] * 128.215000; // IC8ETERBD + W += c[131] * 177.220000; // AC8H16OOH-BO2 + W += c[132] * 177.220000; // BC8H16OOH-AO2 + W += c[133] * 177.220000; // BC8H16OOH-DO2 + W += c[134] * 177.220000; // CC8H16OOH-AO2 + W += c[135] * 177.220000; // DC8H16OOH-BO2 + W += c[136] * 160.213000; // IC8KETAB + W += c[137] * 160.213000; // IC8KETBA + W += c[138] * 160.213000; // IC8KETBD + W += c[139] * 160.213000; // IC8KETDB + W += c[140] * 113.180000; // IC3H7COC3H6-T + W += c[141] * 113.180000; // TC4H9COC2H4S + W += c[142] * 28.014000; // N2 - // reaction 43: CO + OH => CO2 + H - qf[67] = sc[4] * sc[8]; - qr[67] = 0.0; + for (int id = 0; id < 143; ++id) { + sumC += c[id]; + } + P = rho * 8.31446261815324e+07 * T * sumC / W; // P = rho*R*T/W +} - // reaction 44: CO2 + H => CO + OH - qf[68] = sc[0] * sc[9]; - qr[68] = 0.0; +// Compute rho = PW(x)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOX( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& rho) +{ + amrex::Real XW = 0; // To hold mean molecular wt + XW += x[0] * 1.008000; // H + XW += x[1] * 2.016000; // H2 + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 28.010000; // CO + XW += x[9] * 44.009000; // CO2 + XW += x[10] * 30.026000; // CH2O + XW += x[11] * 29.018000; // HCO + XW += x[12] * 62.024000; // HO2CHO + XW += x[13] * 61.016000; // O2CHO + XW += x[14] * 45.017000; // OCHO + XW += x[15] * 31.034000; // CH2OH + XW += x[16] * 31.034000; // CH3O + XW += x[17] * 48.041000; // CH3O2H + XW += x[18] * 47.033000; // CH3O2 + XW += x[19] * 16.043000; // CH4 + XW += x[20] * 15.035000; // CH3 + XW += x[21] * 14.027000; // CH2 + XW += x[22] * 14.027000; // CH2(S) + XW += x[23] * 30.070000; // C2H6 + XW += x[24] * 29.062000; // C2H5 + XW += x[25] * 28.054000; // C2H4 + XW += x[26] * 27.046000; // C2H3 + XW += x[27] * 26.038000; // C2H2 + XW += x[28] * 44.053000; // CH3CHO + XW += x[29] * 43.045000; // CH3CO + XW += x[30] * 42.037000; // CH2CO + XW += x[31] * 41.029000; // HCCO + XW += x[32] * 45.061000; // C2H5O + XW += x[33] * 61.060000; // C2H5O2 + XW += x[34] * 43.045000; // C2H3O1-2 + XW += x[35] * 58.080000; // CH3COCH3 + XW += x[36] * 57.072000; // CH3COCH2 + XW += x[37] * 56.064000; // C2H3CHO + XW += x[38] * 55.056000; // C2H3CO + XW += x[39] * 57.072000; // C2H5CO + XW += x[40] * 43.089000; // IC3H7 + XW += x[41] * 42.081000; // C3H6 + XW += x[42] * 41.073000; // C3H5-A + XW += x[43] * 41.073000; // C3H5-S + XW += x[44] * 41.073000; // C3H5-T + XW += x[45] * 40.065000; // C3H4-P + XW += x[46] * 40.065000; // C3H4-A + XW += x[47] * 39.057000; // C3H3 + XW += x[48] * 38.049000; // C3H2 + XW += x[49] * 57.072000; // C3H5O + XW += x[50] * 75.087000; // C3H6OOH2-1 + XW += x[51] * 107.085000; // C3H6OOH2-1O2 + XW += x[52] * 75.087000; // IC3H7O2 + XW += x[53] * 90.078000; // C3KET21 + XW += x[54] * 56.064000; // CH3CHCO + XW += x[55] * 57.116000; // SC4H9 + XW += x[56] * 57.116000; // IC4H9 + XW += x[57] * 57.116000; // TC4H9 + XW += x[58] * 56.108000; // IC4H8 + XW += x[59] * 55.100000; // IC4H7 + XW += x[60] * 89.114000; // TC4H9O2 + XW += x[61] * 89.114000; // IC4H9O2 + XW += x[62] * 89.114000; // IC4H8O2H-I + XW += x[63] * 73.115000; // TC4H9O + XW += x[64] * 90.122000; // TC4H9O2H + XW += x[65] * 71.099000; // IC4H7O + XW += x[66] * 72.107000; // IC3H7CHO + XW += x[67] * 71.099000; // TC3H6CHO + XW += x[68] * 121.112000; // IC4H8OOH-IO2 + XW += x[69] * 104.105000; // IC4KETII + XW += x[70] * 72.107000; // IC4H7OH + XW += x[71] * 71.099000; // IC4H6OH + XW += x[72] * 70.091000; // IC3H5CHO + XW += x[73] * 69.083000; // IC3H5CO + XW += x[74] * 87.098000; // TC3H6OCHO + XW += x[75] * 70.091000; // IC3H6CO + XW += x[76] * 88.106000; // IC4H7OOH + XW += x[77] * 103.097000; // TC3H6O2CHO + XW += x[78] * 57.072000; // CH2CCH2OH + XW += x[79] * 71.143000; // BC5H11 + XW += x[80] * 70.135000; // AC5H10 + XW += x[81] * 70.135000; // BC5H10 + XW += x[82] * 70.135000; // CC5H10 + XW += x[83] * 69.127000; // AC5H9-C + XW += x[84] * 69.127000; // CC5H9-B + XW += x[85] * 85.126000; // AC5H9O-C + XW += x[86] * 85.126000; // CC5H9O-B + XW += x[87] * 57.072000; // CH3CHCHO + XW += x[88] * 84.162000; // BC6H12 + XW += x[89] * 84.162000; // CC6H12 + XW += x[90] * 70.135000; // C5H10-2 + XW += x[91] * 55.100000; // IC4H7-I1 + XW += x[92] * 99.197000; // YC7H15 + XW += x[93] * 98.189000; // XC7H14 + XW += x[94] * 98.189000; // YC7H14 + XW += x[95] * 97.181000; // XC7H13-Z + XW += x[96] * 97.181000; // YC7H13-Y2 + XW += x[97] * 113.180000; // YC7H13O-Y2 + XW += x[98] * 131.195000; // YC7H15O2 + XW += x[99] * 82.146000; // ACC6H10 + XW += x[100] * 81.138000; // ACC6H9-A + XW += x[101] * 81.138000; // ACC6H9-D + XW += x[102] * 71.143000; // NEOC5H11 + XW += x[103] * 103.141000; // NEOC5H11O2 + XW += x[104] * 103.141000; // NEOC5H10OOH + XW += x[105] * 86.134000; // TC4H9CHO + XW += x[106] * 85.126000; // TC4H9CO + XW += x[107] * 114.232000; // IC8H18 + XW += x[108] * 113.224000; // AC8H17 + XW += x[109] * 113.224000; // BC8H17 + XW += x[110] * 113.224000; // CC8H17 + XW += x[111] * 113.224000; // DC8H17 + XW += x[112] * 112.216000; // IC8H16 + XW += x[113] * 112.216000; // JC8H16 + XW += x[114] * 145.222000; // AC8H17O2 + XW += x[115] * 145.222000; // BC8H17O2 + XW += x[116] * 145.222000; // CC8H17O2 + XW += x[117] * 145.222000; // DC8H17O2 + XW += x[118] * 146.230000; // CC8H17O2H + XW += x[119] * 129.223000; // CC8H17O + XW += x[120] * 145.222000; // AC8H16OOH-A + XW += x[121] * 145.222000; // AC8H16OOH-B + XW += x[122] * 145.222000; // AC8H16OOH-C + XW += x[123] * 145.222000; // BC8H16OOH-A + XW += x[124] * 145.222000; // BC8H16OOH-D + XW += x[125] * 145.222000; // CC8H16OOH-A + XW += x[126] * 145.222000; // DC8H16OOH-C + XW += x[127] * 145.222000; // DC8H16OOH-B + XW += x[128] * 128.215000; // IC8ETERAB + XW += x[129] * 128.215000; // IC8ETERAC + XW += x[130] * 128.215000; // IC8ETERBD + XW += x[131] * 177.220000; // AC8H16OOH-BO2 + XW += x[132] * 177.220000; // BC8H16OOH-AO2 + XW += x[133] * 177.220000; // BC8H16OOH-DO2 + XW += x[134] * 177.220000; // CC8H16OOH-AO2 + XW += x[135] * 177.220000; // DC8H16OOH-BO2 + XW += x[136] * 160.213000; // IC8KETAB + XW += x[137] * 160.213000; // IC8KETBA + XW += x[138] * 160.213000; // IC8KETBD + XW += x[139] * 160.213000; // IC8KETDB + XW += x[140] * 113.180000; // IC3H7COC3H6-T + XW += x[141] * 113.180000; // TC4H9COC2H4S + XW += x[142] * 28.014000; // N2 + rho = P * XW / (8.31446261815324e+07 * T); // rho = P*W/(R*T) +} - // reaction 45: CO + HO2 => CO2 + OH - qf[69] = sc[6] * sc[8]; - qr[69] = 0.0; +// Compute rho = P*W(y)/RT +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOY( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& rho) +{ + amrex::Real YOW = 0; - // reaction 46: CO2 + OH => CO + HO2 - qf[70] = sc[4] * sc[9]; - qr[70] = 0.0; + for (int i = 0; i < 143; i++) { + YOW += y[i] * imw(i); + } - // reaction 49: HCO + O2 => CO + HO2 - qf[71] = sc[3] * sc[11]; - qr[71] = 0.0; + rho = P / (8.31446261815324e+07 * T * YOW); // rho = P*W/(R*T) +} - // reaction 50: CO + HO2 => HCO + O2 - qf[72] = sc[6] * sc[8]; - qr[72] = 0.0; +// Compute rho = P*W(c)/(R*T) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKRHOC( + const amrex::Real P, + const amrex::Real T, + const amrex::Real c[], + amrex::Real& rho) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 1.008000; // H + W += c[1] * 2.016000; // H2 + W += c[2] * 15.999000; // O + W += c[3] * 31.998000; // O2 + W += c[4] * 17.007000; // OH + W += c[5] * 18.015000; // H2O + W += c[6] * 33.006000; // HO2 + W += c[7] * 34.014000; // H2O2 + W += c[8] * 28.010000; // CO + W += c[9] * 44.009000; // CO2 + W += c[10] * 30.026000; // CH2O + W += c[11] * 29.018000; // HCO + W += c[12] * 62.024000; // HO2CHO + W += c[13] * 61.016000; // O2CHO + W += c[14] * 45.017000; // OCHO + W += c[15] * 31.034000; // CH2OH + W += c[16] * 31.034000; // CH3O + W += c[17] * 48.041000; // CH3O2H + W += c[18] * 47.033000; // CH3O2 + W += c[19] * 16.043000; // CH4 + W += c[20] * 15.035000; // CH3 + W += c[21] * 14.027000; // CH2 + W += c[22] * 14.027000; // CH2(S) + W += c[23] * 30.070000; // C2H6 + W += c[24] * 29.062000; // C2H5 + W += c[25] * 28.054000; // C2H4 + W += c[26] * 27.046000; // C2H3 + W += c[27] * 26.038000; // C2H2 + W += c[28] * 44.053000; // CH3CHO + W += c[29] * 43.045000; // CH3CO + W += c[30] * 42.037000; // CH2CO + W += c[31] * 41.029000; // HCCO + W += c[32] * 45.061000; // C2H5O + W += c[33] * 61.060000; // C2H5O2 + W += c[34] * 43.045000; // C2H3O1-2 + W += c[35] * 58.080000; // CH3COCH3 + W += c[36] * 57.072000; // CH3COCH2 + W += c[37] * 56.064000; // C2H3CHO + W += c[38] * 55.056000; // C2H3CO + W += c[39] * 57.072000; // C2H5CO + W += c[40] * 43.089000; // IC3H7 + W += c[41] * 42.081000; // C3H6 + W += c[42] * 41.073000; // C3H5-A + W += c[43] * 41.073000; // C3H5-S + W += c[44] * 41.073000; // C3H5-T + W += c[45] * 40.065000; // C3H4-P + W += c[46] * 40.065000; // C3H4-A + W += c[47] * 39.057000; // C3H3 + W += c[48] * 38.049000; // C3H2 + W += c[49] * 57.072000; // C3H5O + W += c[50] * 75.087000; // C3H6OOH2-1 + W += c[51] * 107.085000; // C3H6OOH2-1O2 + W += c[52] * 75.087000; // IC3H7O2 + W += c[53] * 90.078000; // C3KET21 + W += c[54] * 56.064000; // CH3CHCO + W += c[55] * 57.116000; // SC4H9 + W += c[56] * 57.116000; // IC4H9 + W += c[57] * 57.116000; // TC4H9 + W += c[58] * 56.108000; // IC4H8 + W += c[59] * 55.100000; // IC4H7 + W += c[60] * 89.114000; // TC4H9O2 + W += c[61] * 89.114000; // IC4H9O2 + W += c[62] * 89.114000; // IC4H8O2H-I + W += c[63] * 73.115000; // TC4H9O + W += c[64] * 90.122000; // TC4H9O2H + W += c[65] * 71.099000; // IC4H7O + W += c[66] * 72.107000; // IC3H7CHO + W += c[67] * 71.099000; // TC3H6CHO + W += c[68] * 121.112000; // IC4H8OOH-IO2 + W += c[69] * 104.105000; // IC4KETII + W += c[70] * 72.107000; // IC4H7OH + W += c[71] * 71.099000; // IC4H6OH + W += c[72] * 70.091000; // IC3H5CHO + W += c[73] * 69.083000; // IC3H5CO + W += c[74] * 87.098000; // TC3H6OCHO + W += c[75] * 70.091000; // IC3H6CO + W += c[76] * 88.106000; // IC4H7OOH + W += c[77] * 103.097000; // TC3H6O2CHO + W += c[78] * 57.072000; // CH2CCH2OH + W += c[79] * 71.143000; // BC5H11 + W += c[80] * 70.135000; // AC5H10 + W += c[81] * 70.135000; // BC5H10 + W += c[82] * 70.135000; // CC5H10 + W += c[83] * 69.127000; // AC5H9-C + W += c[84] * 69.127000; // CC5H9-B + W += c[85] * 85.126000; // AC5H9O-C + W += c[86] * 85.126000; // CC5H9O-B + W += c[87] * 57.072000; // CH3CHCHO + W += c[88] * 84.162000; // BC6H12 + W += c[89] * 84.162000; // CC6H12 + W += c[90] * 70.135000; // C5H10-2 + W += c[91] * 55.100000; // IC4H7-I1 + W += c[92] * 99.197000; // YC7H15 + W += c[93] * 98.189000; // XC7H14 + W += c[94] * 98.189000; // YC7H14 + W += c[95] * 97.181000; // XC7H13-Z + W += c[96] * 97.181000; // YC7H13-Y2 + W += c[97] * 113.180000; // YC7H13O-Y2 + W += c[98] * 131.195000; // YC7H15O2 + W += c[99] * 82.146000; // ACC6H10 + W += c[100] * 81.138000; // ACC6H9-A + W += c[101] * 81.138000; // ACC6H9-D + W += c[102] * 71.143000; // NEOC5H11 + W += c[103] * 103.141000; // NEOC5H11O2 + W += c[104] * 103.141000; // NEOC5H10OOH + W += c[105] * 86.134000; // TC4H9CHO + W += c[106] * 85.126000; // TC4H9CO + W += c[107] * 114.232000; // IC8H18 + W += c[108] * 113.224000; // AC8H17 + W += c[109] * 113.224000; // BC8H17 + W += c[110] * 113.224000; // CC8H17 + W += c[111] * 113.224000; // DC8H17 + W += c[112] * 112.216000; // IC8H16 + W += c[113] * 112.216000; // JC8H16 + W += c[114] * 145.222000; // AC8H17O2 + W += c[115] * 145.222000; // BC8H17O2 + W += c[116] * 145.222000; // CC8H17O2 + W += c[117] * 145.222000; // DC8H17O2 + W += c[118] * 146.230000; // CC8H17O2H + W += c[119] * 129.223000; // CC8H17O + W += c[120] * 145.222000; // AC8H16OOH-A + W += c[121] * 145.222000; // AC8H16OOH-B + W += c[122] * 145.222000; // AC8H16OOH-C + W += c[123] * 145.222000; // BC8H16OOH-A + W += c[124] * 145.222000; // BC8H16OOH-D + W += c[125] * 145.222000; // CC8H16OOH-A + W += c[126] * 145.222000; // DC8H16OOH-C + W += c[127] * 145.222000; // DC8H16OOH-B + W += c[128] * 128.215000; // IC8ETERAB + W += c[129] * 128.215000; // IC8ETERAC + W += c[130] * 128.215000; // IC8ETERBD + W += c[131] * 177.220000; // AC8H16OOH-BO2 + W += c[132] * 177.220000; // BC8H16OOH-AO2 + W += c[133] * 177.220000; // BC8H16OOH-DO2 + W += c[134] * 177.220000; // CC8H16OOH-AO2 + W += c[135] * 177.220000; // DC8H16OOH-BO2 + W += c[136] * 160.213000; // IC8KETAB + W += c[137] * 160.213000; // IC8KETBA + W += c[138] * 160.213000; // IC8KETBD + W += c[139] * 160.213000; // IC8KETDB + W += c[140] * 113.180000; // IC3H7COC3H6-T + W += c[141] * 113.180000; // TC4H9COC2H4S + W += c[142] * 28.014000; // N2 - // reaction 51: H + HCO => CO + H2 - qf[73] = sc[0] * sc[11]; - qr[73] = 0.0; + for (int id = 0; id < 143; ++id) { + sumC += c[id]; + } + rho = P * W / (sumC * T * 8.31446261815324e+07); // rho = PW/(R*T) +} - // reaction 52: CO + H2 => H + HCO - qf[74] = sc[1] * sc[8]; - qr[74] = 0.0; - - // reaction 53: HCO + O => CO + OH - qf[75] = sc[2] * sc[11]; - qr[75] = 0.0; - - // reaction 54: CO + OH => HCO + O - qf[76] = sc[4] * sc[8]; - qr[76] = 0.0; - - // reaction 55: HCO + O => CO2 + H - qf[77] = sc[2] * sc[11]; - qr[77] = 0.0; - - // reaction 56: CO2 + H => HCO + O - qf[78] = sc[0] * sc[9]; - qr[78] = 0.0; - - // reaction 57: HCO + OH => CO + H2O - qf[79] = sc[4] * sc[11]; - qr[79] = 0.0; - - // reaction 58: CO + H2O => HCO + OH - qf[80] = sc[5] * sc[8]; - qr[80] = 0.0; - - // reaction 59: CH3 + HCO => CH4 + CO - qf[81] = sc[11] * sc[20]; - qr[81] = 0.0; - - // reaction 60: CH4 + CO => CH3 + HCO - qf[82] = sc[8] * sc[19]; - qr[82] = 0.0; - - // reaction 61: HCO + HO2 => CH2O + O2 - qf[83] = sc[6] * sc[11]; - qr[83] = 0.0; - - // reaction 62: CH2O + O2 => HCO + HO2 - qf[84] = sc[3] * sc[10]; - qr[84] = 0.0; - - // reaction 63: HCO + HO2 => CO2 + H + OH - qf[85] = sc[6] * sc[11]; - qr[85] = 0.0; - - // reaction 64: O2CHO => HCO + O2 - qf[86] = sc[13]; - qr[86] = 0.0; - - // reaction 65: HCO + O2 => O2CHO - qf[87] = sc[3] * sc[11]; - qr[87] = 0.0; - - // reaction 66: CH2O + O2CHO => HCO + HO2CHO - qf[88] = sc[10] * sc[13]; - qr[88] = 0.0; +// get molecular weight for all species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWT(amrex::Real wt[]) +{ + get_mw(wt); +} - // reaction 67: HCO + HO2CHO => CH2O + O2CHO - qf[89] = sc[11] * sc[12]; - qr[89] = 0.0; +// given y[species]: mass fractions +// s mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWY(const amrex::Real y[], amrex::Real& wtm) +{ + amrex::Real YOW = 0; - // reaction 68: HO2CHO => OCHO + OH - qf[90] = sc[12]; - qr[90] = 0.0; + for (int i = 0; i < 143; i++) { + YOW += y[i] * imw(i); + } - // reaction 69: OCHO + OH => HO2CHO - qf[91] = sc[4] * sc[14]; - qr[91] = 0.0; + wtm = 1.0 / YOW; +} - // reaction 72: CH2O + CO => 2 HCO - qf[92] = sc[8] * sc[10]; - qr[92] = 0.0; +// given x[species]: mole fractions +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWX(const amrex::Real x[], amrex::Real& wtm) +{ + amrex::Real XW = 0; // see Eq 4 in CK Manual + XW += x[0] * 1.008000; // H + XW += x[1] * 2.016000; // H2 + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 28.010000; // CO + XW += x[9] * 44.009000; // CO2 + XW += x[10] * 30.026000; // CH2O + XW += x[11] * 29.018000; // HCO + XW += x[12] * 62.024000; // HO2CHO + XW += x[13] * 61.016000; // O2CHO + XW += x[14] * 45.017000; // OCHO + XW += x[15] * 31.034000; // CH2OH + XW += x[16] * 31.034000; // CH3O + XW += x[17] * 48.041000; // CH3O2H + XW += x[18] * 47.033000; // CH3O2 + XW += x[19] * 16.043000; // CH4 + XW += x[20] * 15.035000; // CH3 + XW += x[21] * 14.027000; // CH2 + XW += x[22] * 14.027000; // CH2(S) + XW += x[23] * 30.070000; // C2H6 + XW += x[24] * 29.062000; // C2H5 + XW += x[25] * 28.054000; // C2H4 + XW += x[26] * 27.046000; // C2H3 + XW += x[27] * 26.038000; // C2H2 + XW += x[28] * 44.053000; // CH3CHO + XW += x[29] * 43.045000; // CH3CO + XW += x[30] * 42.037000; // CH2CO + XW += x[31] * 41.029000; // HCCO + XW += x[32] * 45.061000; // C2H5O + XW += x[33] * 61.060000; // C2H5O2 + XW += x[34] * 43.045000; // C2H3O1-2 + XW += x[35] * 58.080000; // CH3COCH3 + XW += x[36] * 57.072000; // CH3COCH2 + XW += x[37] * 56.064000; // C2H3CHO + XW += x[38] * 55.056000; // C2H3CO + XW += x[39] * 57.072000; // C2H5CO + XW += x[40] * 43.089000; // IC3H7 + XW += x[41] * 42.081000; // C3H6 + XW += x[42] * 41.073000; // C3H5-A + XW += x[43] * 41.073000; // C3H5-S + XW += x[44] * 41.073000; // C3H5-T + XW += x[45] * 40.065000; // C3H4-P + XW += x[46] * 40.065000; // C3H4-A + XW += x[47] * 39.057000; // C3H3 + XW += x[48] * 38.049000; // C3H2 + XW += x[49] * 57.072000; // C3H5O + XW += x[50] * 75.087000; // C3H6OOH2-1 + XW += x[51] * 107.085000; // C3H6OOH2-1O2 + XW += x[52] * 75.087000; // IC3H7O2 + XW += x[53] * 90.078000; // C3KET21 + XW += x[54] * 56.064000; // CH3CHCO + XW += x[55] * 57.116000; // SC4H9 + XW += x[56] * 57.116000; // IC4H9 + XW += x[57] * 57.116000; // TC4H9 + XW += x[58] * 56.108000; // IC4H8 + XW += x[59] * 55.100000; // IC4H7 + XW += x[60] * 89.114000; // TC4H9O2 + XW += x[61] * 89.114000; // IC4H9O2 + XW += x[62] * 89.114000; // IC4H8O2H-I + XW += x[63] * 73.115000; // TC4H9O + XW += x[64] * 90.122000; // TC4H9O2H + XW += x[65] * 71.099000; // IC4H7O + XW += x[66] * 72.107000; // IC3H7CHO + XW += x[67] * 71.099000; // TC3H6CHO + XW += x[68] * 121.112000; // IC4H8OOH-IO2 + XW += x[69] * 104.105000; // IC4KETII + XW += x[70] * 72.107000; // IC4H7OH + XW += x[71] * 71.099000; // IC4H6OH + XW += x[72] * 70.091000; // IC3H5CHO + XW += x[73] * 69.083000; // IC3H5CO + XW += x[74] * 87.098000; // TC3H6OCHO + XW += x[75] * 70.091000; // IC3H6CO + XW += x[76] * 88.106000; // IC4H7OOH + XW += x[77] * 103.097000; // TC3H6O2CHO + XW += x[78] * 57.072000; // CH2CCH2OH + XW += x[79] * 71.143000; // BC5H11 + XW += x[80] * 70.135000; // AC5H10 + XW += x[81] * 70.135000; // BC5H10 + XW += x[82] * 70.135000; // CC5H10 + XW += x[83] * 69.127000; // AC5H9-C + XW += x[84] * 69.127000; // CC5H9-B + XW += x[85] * 85.126000; // AC5H9O-C + XW += x[86] * 85.126000; // CC5H9O-B + XW += x[87] * 57.072000; // CH3CHCHO + XW += x[88] * 84.162000; // BC6H12 + XW += x[89] * 84.162000; // CC6H12 + XW += x[90] * 70.135000; // C5H10-2 + XW += x[91] * 55.100000; // IC4H7-I1 + XW += x[92] * 99.197000; // YC7H15 + XW += x[93] * 98.189000; // XC7H14 + XW += x[94] * 98.189000; // YC7H14 + XW += x[95] * 97.181000; // XC7H13-Z + XW += x[96] * 97.181000; // YC7H13-Y2 + XW += x[97] * 113.180000; // YC7H13O-Y2 + XW += x[98] * 131.195000; // YC7H15O2 + XW += x[99] * 82.146000; // ACC6H10 + XW += x[100] * 81.138000; // ACC6H9-A + XW += x[101] * 81.138000; // ACC6H9-D + XW += x[102] * 71.143000; // NEOC5H11 + XW += x[103] * 103.141000; // NEOC5H11O2 + XW += x[104] * 103.141000; // NEOC5H10OOH + XW += x[105] * 86.134000; // TC4H9CHO + XW += x[106] * 85.126000; // TC4H9CO + XW += x[107] * 114.232000; // IC8H18 + XW += x[108] * 113.224000; // AC8H17 + XW += x[109] * 113.224000; // BC8H17 + XW += x[110] * 113.224000; // CC8H17 + XW += x[111] * 113.224000; // DC8H17 + XW += x[112] * 112.216000; // IC8H16 + XW += x[113] * 112.216000; // JC8H16 + XW += x[114] * 145.222000; // AC8H17O2 + XW += x[115] * 145.222000; // BC8H17O2 + XW += x[116] * 145.222000; // CC8H17O2 + XW += x[117] * 145.222000; // DC8H17O2 + XW += x[118] * 146.230000; // CC8H17O2H + XW += x[119] * 129.223000; // CC8H17O + XW += x[120] * 145.222000; // AC8H16OOH-A + XW += x[121] * 145.222000; // AC8H16OOH-B + XW += x[122] * 145.222000; // AC8H16OOH-C + XW += x[123] * 145.222000; // BC8H16OOH-A + XW += x[124] * 145.222000; // BC8H16OOH-D + XW += x[125] * 145.222000; // CC8H16OOH-A + XW += x[126] * 145.222000; // DC8H16OOH-C + XW += x[127] * 145.222000; // DC8H16OOH-B + XW += x[128] * 128.215000; // IC8ETERAB + XW += x[129] * 128.215000; // IC8ETERAC + XW += x[130] * 128.215000; // IC8ETERBD + XW += x[131] * 177.220000; // AC8H16OOH-BO2 + XW += x[132] * 177.220000; // BC8H16OOH-AO2 + XW += x[133] * 177.220000; // BC8H16OOH-DO2 + XW += x[134] * 177.220000; // CC8H16OOH-AO2 + XW += x[135] * 177.220000; // DC8H16OOH-BO2 + XW += x[136] * 160.213000; // IC8KETAB + XW += x[137] * 160.213000; // IC8KETBA + XW += x[138] * 160.213000; // IC8KETBD + XW += x[139] * 160.213000; // IC8KETDB + XW += x[140] * 113.180000; // IC3H7COC3H6-T + XW += x[141] * 113.180000; // TC4H9COC2H4S + XW += x[142] * 28.014000; // N2 + wtm = XW; +} - // reaction 73: 2 HCO => CH2O + CO - qf[93] = (sc[11] * sc[11]); - qr[93] = 0.0; +// given c[species]: molar concentration +// returns mean molecular weight (gm/mole) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKMMWC(const amrex::Real c[], amrex::Real& wtm) +{ + // See Eq 5 in CK Manual + amrex::Real W = 0; + amrex::Real sumC = 0; + W += c[0] * 1.008000; // H + W += c[1] * 2.016000; // H2 + W += c[2] * 15.999000; // O + W += c[3] * 31.998000; // O2 + W += c[4] * 17.007000; // OH + W += c[5] * 18.015000; // H2O + W += c[6] * 33.006000; // HO2 + W += c[7] * 34.014000; // H2O2 + W += c[8] * 28.010000; // CO + W += c[9] * 44.009000; // CO2 + W += c[10] * 30.026000; // CH2O + W += c[11] * 29.018000; // HCO + W += c[12] * 62.024000; // HO2CHO + W += c[13] * 61.016000; // O2CHO + W += c[14] * 45.017000; // OCHO + W += c[15] * 31.034000; // CH2OH + W += c[16] * 31.034000; // CH3O + W += c[17] * 48.041000; // CH3O2H + W += c[18] * 47.033000; // CH3O2 + W += c[19] * 16.043000; // CH4 + W += c[20] * 15.035000; // CH3 + W += c[21] * 14.027000; // CH2 + W += c[22] * 14.027000; // CH2(S) + W += c[23] * 30.070000; // C2H6 + W += c[24] * 29.062000; // C2H5 + W += c[25] * 28.054000; // C2H4 + W += c[26] * 27.046000; // C2H3 + W += c[27] * 26.038000; // C2H2 + W += c[28] * 44.053000; // CH3CHO + W += c[29] * 43.045000; // CH3CO + W += c[30] * 42.037000; // CH2CO + W += c[31] * 41.029000; // HCCO + W += c[32] * 45.061000; // C2H5O + W += c[33] * 61.060000; // C2H5O2 + W += c[34] * 43.045000; // C2H3O1-2 + W += c[35] * 58.080000; // CH3COCH3 + W += c[36] * 57.072000; // CH3COCH2 + W += c[37] * 56.064000; // C2H3CHO + W += c[38] * 55.056000; // C2H3CO + W += c[39] * 57.072000; // C2H5CO + W += c[40] * 43.089000; // IC3H7 + W += c[41] * 42.081000; // C3H6 + W += c[42] * 41.073000; // C3H5-A + W += c[43] * 41.073000; // C3H5-S + W += c[44] * 41.073000; // C3H5-T + W += c[45] * 40.065000; // C3H4-P + W += c[46] * 40.065000; // C3H4-A + W += c[47] * 39.057000; // C3H3 + W += c[48] * 38.049000; // C3H2 + W += c[49] * 57.072000; // C3H5O + W += c[50] * 75.087000; // C3H6OOH2-1 + W += c[51] * 107.085000; // C3H6OOH2-1O2 + W += c[52] * 75.087000; // IC3H7O2 + W += c[53] * 90.078000; // C3KET21 + W += c[54] * 56.064000; // CH3CHCO + W += c[55] * 57.116000; // SC4H9 + W += c[56] * 57.116000; // IC4H9 + W += c[57] * 57.116000; // TC4H9 + W += c[58] * 56.108000; // IC4H8 + W += c[59] * 55.100000; // IC4H7 + W += c[60] * 89.114000; // TC4H9O2 + W += c[61] * 89.114000; // IC4H9O2 + W += c[62] * 89.114000; // IC4H8O2H-I + W += c[63] * 73.115000; // TC4H9O + W += c[64] * 90.122000; // TC4H9O2H + W += c[65] * 71.099000; // IC4H7O + W += c[66] * 72.107000; // IC3H7CHO + W += c[67] * 71.099000; // TC3H6CHO + W += c[68] * 121.112000; // IC4H8OOH-IO2 + W += c[69] * 104.105000; // IC4KETII + W += c[70] * 72.107000; // IC4H7OH + W += c[71] * 71.099000; // IC4H6OH + W += c[72] * 70.091000; // IC3H5CHO + W += c[73] * 69.083000; // IC3H5CO + W += c[74] * 87.098000; // TC3H6OCHO + W += c[75] * 70.091000; // IC3H6CO + W += c[76] * 88.106000; // IC4H7OOH + W += c[77] * 103.097000; // TC3H6O2CHO + W += c[78] * 57.072000; // CH2CCH2OH + W += c[79] * 71.143000; // BC5H11 + W += c[80] * 70.135000; // AC5H10 + W += c[81] * 70.135000; // BC5H10 + W += c[82] * 70.135000; // CC5H10 + W += c[83] * 69.127000; // AC5H9-C + W += c[84] * 69.127000; // CC5H9-B + W += c[85] * 85.126000; // AC5H9O-C + W += c[86] * 85.126000; // CC5H9O-B + W += c[87] * 57.072000; // CH3CHCHO + W += c[88] * 84.162000; // BC6H12 + W += c[89] * 84.162000; // CC6H12 + W += c[90] * 70.135000; // C5H10-2 + W += c[91] * 55.100000; // IC4H7-I1 + W += c[92] * 99.197000; // YC7H15 + W += c[93] * 98.189000; // XC7H14 + W += c[94] * 98.189000; // YC7H14 + W += c[95] * 97.181000; // XC7H13-Z + W += c[96] * 97.181000; // YC7H13-Y2 + W += c[97] * 113.180000; // YC7H13O-Y2 + W += c[98] * 131.195000; // YC7H15O2 + W += c[99] * 82.146000; // ACC6H10 + W += c[100] * 81.138000; // ACC6H9-A + W += c[101] * 81.138000; // ACC6H9-D + W += c[102] * 71.143000; // NEOC5H11 + W += c[103] * 103.141000; // NEOC5H11O2 + W += c[104] * 103.141000; // NEOC5H10OOH + W += c[105] * 86.134000; // TC4H9CHO + W += c[106] * 85.126000; // TC4H9CO + W += c[107] * 114.232000; // IC8H18 + W += c[108] * 113.224000; // AC8H17 + W += c[109] * 113.224000; // BC8H17 + W += c[110] * 113.224000; // CC8H17 + W += c[111] * 113.224000; // DC8H17 + W += c[112] * 112.216000; // IC8H16 + W += c[113] * 112.216000; // JC8H16 + W += c[114] * 145.222000; // AC8H17O2 + W += c[115] * 145.222000; // BC8H17O2 + W += c[116] * 145.222000; // CC8H17O2 + W += c[117] * 145.222000; // DC8H17O2 + W += c[118] * 146.230000; // CC8H17O2H + W += c[119] * 129.223000; // CC8H17O + W += c[120] * 145.222000; // AC8H16OOH-A + W += c[121] * 145.222000; // AC8H16OOH-B + W += c[122] * 145.222000; // AC8H16OOH-C + W += c[123] * 145.222000; // BC8H16OOH-A + W += c[124] * 145.222000; // BC8H16OOH-D + W += c[125] * 145.222000; // CC8H16OOH-A + W += c[126] * 145.222000; // DC8H16OOH-C + W += c[127] * 145.222000; // DC8H16OOH-B + W += c[128] * 128.215000; // IC8ETERAB + W += c[129] * 128.215000; // IC8ETERAC + W += c[130] * 128.215000; // IC8ETERBD + W += c[131] * 177.220000; // AC8H16OOH-BO2 + W += c[132] * 177.220000; // BC8H16OOH-AO2 + W += c[133] * 177.220000; // BC8H16OOH-DO2 + W += c[134] * 177.220000; // CC8H16OOH-AO2 + W += c[135] * 177.220000; // DC8H16OOH-BO2 + W += c[136] * 160.213000; // IC8KETAB + W += c[137] * 160.213000; // IC8KETBA + W += c[138] * 160.213000; // IC8KETBD + W += c[139] * 160.213000; // IC8KETDB + W += c[140] * 113.180000; // IC3H7COC3H6-T + W += c[141] * 113.180000; // TC4H9COC2H4S + W += c[142] * 28.014000; // N2 - // reaction 74: 2 HCO => 2 CO + H2 - qf[94] = (sc[11] * sc[11]); - qr[94] = 0.0; + for (int id = 0; id < 143; ++id) { + sumC += c[id]; + } + // CK provides no guard against division by zero + wtm = W / sumC; +} - // reaction 77: CH2O + OH => H2O + HCO - qf[95] = sc[4] * sc[10]; - qr[95] = 0.0; +// get Cp/R as a function of T +// for all species (Eq 19) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPOR(const amrex::Real T, amrex::Real cpor[]) +{ + cp_R(cpor, T); +} - // reaction 78: H2O + HCO => CH2O + OH - qf[96] = sc[5] * sc[11]; - qr[96] = 0.0; +// get H/RT as a function of T +// for all species (Eq 20) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHORT(const amrex::Real T, amrex::Real hort[]) +{ + speciesEnthalpy(hort, T); +} - // reaction 79: CH2O + H => H2 + HCO - qf[97] = sc[0] * sc[10]; - qr[97] = 0.0; +// get S/R as a function of T +// for all species (Eq 21) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSOR(const amrex::Real T, amrex::Real sor[]) +{ + speciesEntropy(sor, T); +} - // reaction 80: H2 + HCO => CH2O + H - qf[98] = sc[1] * sc[11]; - qr[98] = 0.0; +// convert y[species] (mass fracs) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTX(const amrex::Real y[], amrex::Real x[]) +{ + amrex::Real YOW = 0; - // reaction 81: CH2O + O => HCO + OH - qf[99] = sc[2] * sc[10]; - qr[99] = 0.0; + for (int i = 0; i < 143; i++) { + YOW += y[i] * imw(i); + } - // reaction 82: HCO + OH => CH2O + O - qf[100] = sc[4] * sc[11]; - qr[100] = 0.0; + amrex::Real YOWINV = 1.0 / YOW; - // reaction 83: CH2O + CH3 => CH4 + HCO - qf[101] = sc[10] * sc[20]; - qr[101] = 0.0; + for (int i = 0; i < 143; i++) { + x[i] = y[i] * imw(i) * YOWINV; + } +} - // reaction 84: CH4 + HCO => CH2O + CH3 - qf[102] = sc[11] * sc[19]; - qr[102] = 0.0; +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real c[]) +{ + amrex::Real YOW = 0; + amrex::Real PWORT; - // reaction 85: CH2O + HO2 => H2O2 + HCO - qf[103] = sc[6] * sc[10]; - qr[103] = 0.0; + // Compute inverse of mean molecular wt first + for (int i = 0; i < 143; i++) { + c[i] = y[i] * imw(i); + } + for (int i = 0; i < 143; i++) { + YOW += c[i]; + } - // reaction 86: H2O2 + HCO => CH2O + HO2 - qf[104] = sc[7] * sc[11]; - qr[104] = 0.0; + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // Now compute conversion - // reaction 88: CH3O + O2 => CH2O + HO2 - qf[105] = sc[3] * sc[16]; - qr[105] = 0.0; + for (int i = 0; i < 143; i++) { + c[i] = PWORT * y[i] * imw(i); + } +} - // reaction 89: CH2O + HO2 => CH3O + O2 - qf[106] = sc[6] * sc[10]; - qr[106] = 0.0; +// convert y[species] (mass fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKYTCR( + const amrex::Real rho, + amrex::Real /*T*/, + const amrex::Real y[], + amrex::Real c[]) +{ - // reaction 90: CH3 + CH3O => CH2O + CH4 - qf[107] = sc[16] * sc[20]; - qr[107] = 0.0; + for (int i = 0; i < 143; i++) { + c[i] = rho * y[i] * imw(i); + } +} - // reaction 91: CH2O + CH4 => CH3 + CH3O - qf[108] = sc[10] * sc[19]; - qr[108] = 0.0; - - // reaction 92: CH3O + H => CH2O + H2 - qf[109] = sc[0] * sc[16]; - qr[109] = 0.0; +// convert x[species] (mole fracs) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTY(const amrex::Real x[], amrex::Real y[]) +{ + amrex::Real XW = 0; // See Eq 4, 9 in CK Manual + // Compute mean molecular wt first + XW += x[0] * 1.008000; // H + XW += x[1] * 2.016000; // H2 + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 28.010000; // CO + XW += x[9] * 44.009000; // CO2 + XW += x[10] * 30.026000; // CH2O + XW += x[11] * 29.018000; // HCO + XW += x[12] * 62.024000; // HO2CHO + XW += x[13] * 61.016000; // O2CHO + XW += x[14] * 45.017000; // OCHO + XW += x[15] * 31.034000; // CH2OH + XW += x[16] * 31.034000; // CH3O + XW += x[17] * 48.041000; // CH3O2H + XW += x[18] * 47.033000; // CH3O2 + XW += x[19] * 16.043000; // CH4 + XW += x[20] * 15.035000; // CH3 + XW += x[21] * 14.027000; // CH2 + XW += x[22] * 14.027000; // CH2(S) + XW += x[23] * 30.070000; // C2H6 + XW += x[24] * 29.062000; // C2H5 + XW += x[25] * 28.054000; // C2H4 + XW += x[26] * 27.046000; // C2H3 + XW += x[27] * 26.038000; // C2H2 + XW += x[28] * 44.053000; // CH3CHO + XW += x[29] * 43.045000; // CH3CO + XW += x[30] * 42.037000; // CH2CO + XW += x[31] * 41.029000; // HCCO + XW += x[32] * 45.061000; // C2H5O + XW += x[33] * 61.060000; // C2H5O2 + XW += x[34] * 43.045000; // C2H3O1-2 + XW += x[35] * 58.080000; // CH3COCH3 + XW += x[36] * 57.072000; // CH3COCH2 + XW += x[37] * 56.064000; // C2H3CHO + XW += x[38] * 55.056000; // C2H3CO + XW += x[39] * 57.072000; // C2H5CO + XW += x[40] * 43.089000; // IC3H7 + XW += x[41] * 42.081000; // C3H6 + XW += x[42] * 41.073000; // C3H5-A + XW += x[43] * 41.073000; // C3H5-S + XW += x[44] * 41.073000; // C3H5-T + XW += x[45] * 40.065000; // C3H4-P + XW += x[46] * 40.065000; // C3H4-A + XW += x[47] * 39.057000; // C3H3 + XW += x[48] * 38.049000; // C3H2 + XW += x[49] * 57.072000; // C3H5O + XW += x[50] * 75.087000; // C3H6OOH2-1 + XW += x[51] * 107.085000; // C3H6OOH2-1O2 + XW += x[52] * 75.087000; // IC3H7O2 + XW += x[53] * 90.078000; // C3KET21 + XW += x[54] * 56.064000; // CH3CHCO + XW += x[55] * 57.116000; // SC4H9 + XW += x[56] * 57.116000; // IC4H9 + XW += x[57] * 57.116000; // TC4H9 + XW += x[58] * 56.108000; // IC4H8 + XW += x[59] * 55.100000; // IC4H7 + XW += x[60] * 89.114000; // TC4H9O2 + XW += x[61] * 89.114000; // IC4H9O2 + XW += x[62] * 89.114000; // IC4H8O2H-I + XW += x[63] * 73.115000; // TC4H9O + XW += x[64] * 90.122000; // TC4H9O2H + XW += x[65] * 71.099000; // IC4H7O + XW += x[66] * 72.107000; // IC3H7CHO + XW += x[67] * 71.099000; // TC3H6CHO + XW += x[68] * 121.112000; // IC4H8OOH-IO2 + XW += x[69] * 104.105000; // IC4KETII + XW += x[70] * 72.107000; // IC4H7OH + XW += x[71] * 71.099000; // IC4H6OH + XW += x[72] * 70.091000; // IC3H5CHO + XW += x[73] * 69.083000; // IC3H5CO + XW += x[74] * 87.098000; // TC3H6OCHO + XW += x[75] * 70.091000; // IC3H6CO + XW += x[76] * 88.106000; // IC4H7OOH + XW += x[77] * 103.097000; // TC3H6O2CHO + XW += x[78] * 57.072000; // CH2CCH2OH + XW += x[79] * 71.143000; // BC5H11 + XW += x[80] * 70.135000; // AC5H10 + XW += x[81] * 70.135000; // BC5H10 + XW += x[82] * 70.135000; // CC5H10 + XW += x[83] * 69.127000; // AC5H9-C + XW += x[84] * 69.127000; // CC5H9-B + XW += x[85] * 85.126000; // AC5H9O-C + XW += x[86] * 85.126000; // CC5H9O-B + XW += x[87] * 57.072000; // CH3CHCHO + XW += x[88] * 84.162000; // BC6H12 + XW += x[89] * 84.162000; // CC6H12 + XW += x[90] * 70.135000; // C5H10-2 + XW += x[91] * 55.100000; // IC4H7-I1 + XW += x[92] * 99.197000; // YC7H15 + XW += x[93] * 98.189000; // XC7H14 + XW += x[94] * 98.189000; // YC7H14 + XW += x[95] * 97.181000; // XC7H13-Z + XW += x[96] * 97.181000; // YC7H13-Y2 + XW += x[97] * 113.180000; // YC7H13O-Y2 + XW += x[98] * 131.195000; // YC7H15O2 + XW += x[99] * 82.146000; // ACC6H10 + XW += x[100] * 81.138000; // ACC6H9-A + XW += x[101] * 81.138000; // ACC6H9-D + XW += x[102] * 71.143000; // NEOC5H11 + XW += x[103] * 103.141000; // NEOC5H11O2 + XW += x[104] * 103.141000; // NEOC5H10OOH + XW += x[105] * 86.134000; // TC4H9CHO + XW += x[106] * 85.126000; // TC4H9CO + XW += x[107] * 114.232000; // IC8H18 + XW += x[108] * 113.224000; // AC8H17 + XW += x[109] * 113.224000; // BC8H17 + XW += x[110] * 113.224000; // CC8H17 + XW += x[111] * 113.224000; // DC8H17 + XW += x[112] * 112.216000; // IC8H16 + XW += x[113] * 112.216000; // JC8H16 + XW += x[114] * 145.222000; // AC8H17O2 + XW += x[115] * 145.222000; // BC8H17O2 + XW += x[116] * 145.222000; // CC8H17O2 + XW += x[117] * 145.222000; // DC8H17O2 + XW += x[118] * 146.230000; // CC8H17O2H + XW += x[119] * 129.223000; // CC8H17O + XW += x[120] * 145.222000; // AC8H16OOH-A + XW += x[121] * 145.222000; // AC8H16OOH-B + XW += x[122] * 145.222000; // AC8H16OOH-C + XW += x[123] * 145.222000; // BC8H16OOH-A + XW += x[124] * 145.222000; // BC8H16OOH-D + XW += x[125] * 145.222000; // CC8H16OOH-A + XW += x[126] * 145.222000; // DC8H16OOH-C + XW += x[127] * 145.222000; // DC8H16OOH-B + XW += x[128] * 128.215000; // IC8ETERAB + XW += x[129] * 128.215000; // IC8ETERAC + XW += x[130] * 128.215000; // IC8ETERBD + XW += x[131] * 177.220000; // AC8H16OOH-BO2 + XW += x[132] * 177.220000; // BC8H16OOH-AO2 + XW += x[133] * 177.220000; // BC8H16OOH-DO2 + XW += x[134] * 177.220000; // CC8H16OOH-AO2 + XW += x[135] * 177.220000; // DC8H16OOH-BO2 + XW += x[136] * 160.213000; // IC8KETAB + XW += x[137] * 160.213000; // IC8KETBA + XW += x[138] * 160.213000; // IC8KETBD + XW += x[139] * 160.213000; // IC8KETDB + XW += x[140] * 113.180000; // IC3H7COC3H6-T + XW += x[141] * 113.180000; // TC4H9COC2H4S + XW += x[142] * 28.014000; // N2 + // Now compute conversion + amrex::Real XWinv = 1.0 / XW; + y[0] = x[0] * 1.008000 * XWinv; + y[1] = x[1] * 2.016000 * XWinv; + y[2] = x[2] * 15.999000 * XWinv; + y[3] = x[3] * 31.998000 * XWinv; + y[4] = x[4] * 17.007000 * XWinv; + y[5] = x[5] * 18.015000 * XWinv; + y[6] = x[6] * 33.006000 * XWinv; + y[7] = x[7] * 34.014000 * XWinv; + y[8] = x[8] * 28.010000 * XWinv; + y[9] = x[9] * 44.009000 * XWinv; + y[10] = x[10] * 30.026000 * XWinv; + y[11] = x[11] * 29.018000 * XWinv; + y[12] = x[12] * 62.024000 * XWinv; + y[13] = x[13] * 61.016000 * XWinv; + y[14] = x[14] * 45.017000 * XWinv; + y[15] = x[15] * 31.034000 * XWinv; + y[16] = x[16] * 31.034000 * XWinv; + y[17] = x[17] * 48.041000 * XWinv; + y[18] = x[18] * 47.033000 * XWinv; + y[19] = x[19] * 16.043000 * XWinv; + y[20] = x[20] * 15.035000 * XWinv; + y[21] = x[21] * 14.027000 * XWinv; + y[22] = x[22] * 14.027000 * XWinv; + y[23] = x[23] * 30.070000 * XWinv; + y[24] = x[24] * 29.062000 * XWinv; + y[25] = x[25] * 28.054000 * XWinv; + y[26] = x[26] * 27.046000 * XWinv; + y[27] = x[27] * 26.038000 * XWinv; + y[28] = x[28] * 44.053000 * XWinv; + y[29] = x[29] * 43.045000 * XWinv; + y[30] = x[30] * 42.037000 * XWinv; + y[31] = x[31] * 41.029000 * XWinv; + y[32] = x[32] * 45.061000 * XWinv; + y[33] = x[33] * 61.060000 * XWinv; + y[34] = x[34] * 43.045000 * XWinv; + y[35] = x[35] * 58.080000 * XWinv; + y[36] = x[36] * 57.072000 * XWinv; + y[37] = x[37] * 56.064000 * XWinv; + y[38] = x[38] * 55.056000 * XWinv; + y[39] = x[39] * 57.072000 * XWinv; + y[40] = x[40] * 43.089000 * XWinv; + y[41] = x[41] * 42.081000 * XWinv; + y[42] = x[42] * 41.073000 * XWinv; + y[43] = x[43] * 41.073000 * XWinv; + y[44] = x[44] * 41.073000 * XWinv; + y[45] = x[45] * 40.065000 * XWinv; + y[46] = x[46] * 40.065000 * XWinv; + y[47] = x[47] * 39.057000 * XWinv; + y[48] = x[48] * 38.049000 * XWinv; + y[49] = x[49] * 57.072000 * XWinv; + y[50] = x[50] * 75.087000 * XWinv; + y[51] = x[51] * 107.085000 * XWinv; + y[52] = x[52] * 75.087000 * XWinv; + y[53] = x[53] * 90.078000 * XWinv; + y[54] = x[54] * 56.064000 * XWinv; + y[55] = x[55] * 57.116000 * XWinv; + y[56] = x[56] * 57.116000 * XWinv; + y[57] = x[57] * 57.116000 * XWinv; + y[58] = x[58] * 56.108000 * XWinv; + y[59] = x[59] * 55.100000 * XWinv; + y[60] = x[60] * 89.114000 * XWinv; + y[61] = x[61] * 89.114000 * XWinv; + y[62] = x[62] * 89.114000 * XWinv; + y[63] = x[63] * 73.115000 * XWinv; + y[64] = x[64] * 90.122000 * XWinv; + y[65] = x[65] * 71.099000 * XWinv; + y[66] = x[66] * 72.107000 * XWinv; + y[67] = x[67] * 71.099000 * XWinv; + y[68] = x[68] * 121.112000 * XWinv; + y[69] = x[69] * 104.105000 * XWinv; + y[70] = x[70] * 72.107000 * XWinv; + y[71] = x[71] * 71.099000 * XWinv; + y[72] = x[72] * 70.091000 * XWinv; + y[73] = x[73] * 69.083000 * XWinv; + y[74] = x[74] * 87.098000 * XWinv; + y[75] = x[75] * 70.091000 * XWinv; + y[76] = x[76] * 88.106000 * XWinv; + y[77] = x[77] * 103.097000 * XWinv; + y[78] = x[78] * 57.072000 * XWinv; + y[79] = x[79] * 71.143000 * XWinv; + y[80] = x[80] * 70.135000 * XWinv; + y[81] = x[81] * 70.135000 * XWinv; + y[82] = x[82] * 70.135000 * XWinv; + y[83] = x[83] * 69.127000 * XWinv; + y[84] = x[84] * 69.127000 * XWinv; + y[85] = x[85] * 85.126000 * XWinv; + y[86] = x[86] * 85.126000 * XWinv; + y[87] = x[87] * 57.072000 * XWinv; + y[88] = x[88] * 84.162000 * XWinv; + y[89] = x[89] * 84.162000 * XWinv; + y[90] = x[90] * 70.135000 * XWinv; + y[91] = x[91] * 55.100000 * XWinv; + y[92] = x[92] * 99.197000 * XWinv; + y[93] = x[93] * 98.189000 * XWinv; + y[94] = x[94] * 98.189000 * XWinv; + y[95] = x[95] * 97.181000 * XWinv; + y[96] = x[96] * 97.181000 * XWinv; + y[97] = x[97] * 113.180000 * XWinv; + y[98] = x[98] * 131.195000 * XWinv; + y[99] = x[99] * 82.146000 * XWinv; + y[100] = x[100] * 81.138000 * XWinv; + y[101] = x[101] * 81.138000 * XWinv; + y[102] = x[102] * 71.143000 * XWinv; + y[103] = x[103] * 103.141000 * XWinv; + y[104] = x[104] * 103.141000 * XWinv; + y[105] = x[105] * 86.134000 * XWinv; + y[106] = x[106] * 85.126000 * XWinv; + y[107] = x[107] * 114.232000 * XWinv; + y[108] = x[108] * 113.224000 * XWinv; + y[109] = x[109] * 113.224000 * XWinv; + y[110] = x[110] * 113.224000 * XWinv; + y[111] = x[111] * 113.224000 * XWinv; + y[112] = x[112] * 112.216000 * XWinv; + y[113] = x[113] * 112.216000 * XWinv; + y[114] = x[114] * 145.222000 * XWinv; + y[115] = x[115] * 145.222000 * XWinv; + y[116] = x[116] * 145.222000 * XWinv; + y[117] = x[117] * 145.222000 * XWinv; + y[118] = x[118] * 146.230000 * XWinv; + y[119] = x[119] * 129.223000 * XWinv; + y[120] = x[120] * 145.222000 * XWinv; + y[121] = x[121] * 145.222000 * XWinv; + y[122] = x[122] * 145.222000 * XWinv; + y[123] = x[123] * 145.222000 * XWinv; + y[124] = x[124] * 145.222000 * XWinv; + y[125] = x[125] * 145.222000 * XWinv; + y[126] = x[126] * 145.222000 * XWinv; + y[127] = x[127] * 145.222000 * XWinv; + y[128] = x[128] * 128.215000 * XWinv; + y[129] = x[129] * 128.215000 * XWinv; + y[130] = x[130] * 128.215000 * XWinv; + y[131] = x[131] * 177.220000 * XWinv; + y[132] = x[132] * 177.220000 * XWinv; + y[133] = x[133] * 177.220000 * XWinv; + y[134] = x[134] * 177.220000 * XWinv; + y[135] = x[135] * 177.220000 * XWinv; + y[136] = x[136] * 160.213000 * XWinv; + y[137] = x[137] * 160.213000 * XWinv; + y[138] = x[138] * 160.213000 * XWinv; + y[139] = x[139] * 160.213000 * XWinv; + y[140] = x[140] * 113.180000 * XWinv; + y[141] = x[141] * 113.180000 * XWinv; + y[142] = x[142] * 28.014000 * XWinv; +} - // reaction 93: CH2O + H2 => CH3O + H - qf[110] = sc[1] * sc[10]; - qr[110] = 0.0; +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real PORT = P / (8.31446261815324e+07 * T); // P/RT - // reaction 94: CH3O + HO2 => CH2O + H2O2 - qf[111] = sc[6] * sc[16]; - qr[111] = 0.0; + // Compute conversion, see Eq 10 + for (int id = 0; id < 143; ++id) { + c[id] = x[id] * PORT; + } +} - // reaction 95: CH2O + H2O2 => CH3O + HO2 - qf[112] = sc[7] * sc[10]; - qr[112] = 0.0; +// convert x[species] (mole fracs) to c[species] (molar conc) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKXTCR( + const amrex::Real rho, + const amrex::Real /*T*/, + const amrex::Real x[], + amrex::Real c[]) +{ + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 1.008000; // H + XW += x[1] * 2.016000; // H2 + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 28.010000; // CO + XW += x[9] * 44.009000; // CO2 + XW += x[10] * 30.026000; // CH2O + XW += x[11] * 29.018000; // HCO + XW += x[12] * 62.024000; // HO2CHO + XW += x[13] * 61.016000; // O2CHO + XW += x[14] * 45.017000; // OCHO + XW += x[15] * 31.034000; // CH2OH + XW += x[16] * 31.034000; // CH3O + XW += x[17] * 48.041000; // CH3O2H + XW += x[18] * 47.033000; // CH3O2 + XW += x[19] * 16.043000; // CH4 + XW += x[20] * 15.035000; // CH3 + XW += x[21] * 14.027000; // CH2 + XW += x[22] * 14.027000; // CH2(S) + XW += x[23] * 30.070000; // C2H6 + XW += x[24] * 29.062000; // C2H5 + XW += x[25] * 28.054000; // C2H4 + XW += x[26] * 27.046000; // C2H3 + XW += x[27] * 26.038000; // C2H2 + XW += x[28] * 44.053000; // CH3CHO + XW += x[29] * 43.045000; // CH3CO + XW += x[30] * 42.037000; // CH2CO + XW += x[31] * 41.029000; // HCCO + XW += x[32] * 45.061000; // C2H5O + XW += x[33] * 61.060000; // C2H5O2 + XW += x[34] * 43.045000; // C2H3O1-2 + XW += x[35] * 58.080000; // CH3COCH3 + XW += x[36] * 57.072000; // CH3COCH2 + XW += x[37] * 56.064000; // C2H3CHO + XW += x[38] * 55.056000; // C2H3CO + XW += x[39] * 57.072000; // C2H5CO + XW += x[40] * 43.089000; // IC3H7 + XW += x[41] * 42.081000; // C3H6 + XW += x[42] * 41.073000; // C3H5-A + XW += x[43] * 41.073000; // C3H5-S + XW += x[44] * 41.073000; // C3H5-T + XW += x[45] * 40.065000; // C3H4-P + XW += x[46] * 40.065000; // C3H4-A + XW += x[47] * 39.057000; // C3H3 + XW += x[48] * 38.049000; // C3H2 + XW += x[49] * 57.072000; // C3H5O + XW += x[50] * 75.087000; // C3H6OOH2-1 + XW += x[51] * 107.085000; // C3H6OOH2-1O2 + XW += x[52] * 75.087000; // IC3H7O2 + XW += x[53] * 90.078000; // C3KET21 + XW += x[54] * 56.064000; // CH3CHCO + XW += x[55] * 57.116000; // SC4H9 + XW += x[56] * 57.116000; // IC4H9 + XW += x[57] * 57.116000; // TC4H9 + XW += x[58] * 56.108000; // IC4H8 + XW += x[59] * 55.100000; // IC4H7 + XW += x[60] * 89.114000; // TC4H9O2 + XW += x[61] * 89.114000; // IC4H9O2 + XW += x[62] * 89.114000; // IC4H8O2H-I + XW += x[63] * 73.115000; // TC4H9O + XW += x[64] * 90.122000; // TC4H9O2H + XW += x[65] * 71.099000; // IC4H7O + XW += x[66] * 72.107000; // IC3H7CHO + XW += x[67] * 71.099000; // TC3H6CHO + XW += x[68] * 121.112000; // IC4H8OOH-IO2 + XW += x[69] * 104.105000; // IC4KETII + XW += x[70] * 72.107000; // IC4H7OH + XW += x[71] * 71.099000; // IC4H6OH + XW += x[72] * 70.091000; // IC3H5CHO + XW += x[73] * 69.083000; // IC3H5CO + XW += x[74] * 87.098000; // TC3H6OCHO + XW += x[75] * 70.091000; // IC3H6CO + XW += x[76] * 88.106000; // IC4H7OOH + XW += x[77] * 103.097000; // TC3H6O2CHO + XW += x[78] * 57.072000; // CH2CCH2OH + XW += x[79] * 71.143000; // BC5H11 + XW += x[80] * 70.135000; // AC5H10 + XW += x[81] * 70.135000; // BC5H10 + XW += x[82] * 70.135000; // CC5H10 + XW += x[83] * 69.127000; // AC5H9-C + XW += x[84] * 69.127000; // CC5H9-B + XW += x[85] * 85.126000; // AC5H9O-C + XW += x[86] * 85.126000; // CC5H9O-B + XW += x[87] * 57.072000; // CH3CHCHO + XW += x[88] * 84.162000; // BC6H12 + XW += x[89] * 84.162000; // CC6H12 + XW += x[90] * 70.135000; // C5H10-2 + XW += x[91] * 55.100000; // IC4H7-I1 + XW += x[92] * 99.197000; // YC7H15 + XW += x[93] * 98.189000; // XC7H14 + XW += x[94] * 98.189000; // YC7H14 + XW += x[95] * 97.181000; // XC7H13-Z + XW += x[96] * 97.181000; // YC7H13-Y2 + XW += x[97] * 113.180000; // YC7H13O-Y2 + XW += x[98] * 131.195000; // YC7H15O2 + XW += x[99] * 82.146000; // ACC6H10 + XW += x[100] * 81.138000; // ACC6H9-A + XW += x[101] * 81.138000; // ACC6H9-D + XW += x[102] * 71.143000; // NEOC5H11 + XW += x[103] * 103.141000; // NEOC5H11O2 + XW += x[104] * 103.141000; // NEOC5H10OOH + XW += x[105] * 86.134000; // TC4H9CHO + XW += x[106] * 85.126000; // TC4H9CO + XW += x[107] * 114.232000; // IC8H18 + XW += x[108] * 113.224000; // AC8H17 + XW += x[109] * 113.224000; // BC8H17 + XW += x[110] * 113.224000; // CC8H17 + XW += x[111] * 113.224000; // DC8H17 + XW += x[112] * 112.216000; // IC8H16 + XW += x[113] * 112.216000; // JC8H16 + XW += x[114] * 145.222000; // AC8H17O2 + XW += x[115] * 145.222000; // BC8H17O2 + XW += x[116] * 145.222000; // CC8H17O2 + XW += x[117] * 145.222000; // DC8H17O2 + XW += x[118] * 146.230000; // CC8H17O2H + XW += x[119] * 129.223000; // CC8H17O + XW += x[120] * 145.222000; // AC8H16OOH-A + XW += x[121] * 145.222000; // AC8H16OOH-B + XW += x[122] * 145.222000; // AC8H16OOH-C + XW += x[123] * 145.222000; // BC8H16OOH-A + XW += x[124] * 145.222000; // BC8H16OOH-D + XW += x[125] * 145.222000; // CC8H16OOH-A + XW += x[126] * 145.222000; // DC8H16OOH-C + XW += x[127] * 145.222000; // DC8H16OOH-B + XW += x[128] * 128.215000; // IC8ETERAB + XW += x[129] * 128.215000; // IC8ETERAC + XW += x[130] * 128.215000; // IC8ETERBD + XW += x[131] * 177.220000; // AC8H16OOH-BO2 + XW += x[132] * 177.220000; // BC8H16OOH-AO2 + XW += x[133] * 177.220000; // BC8H16OOH-DO2 + XW += x[134] * 177.220000; // CC8H16OOH-AO2 + XW += x[135] * 177.220000; // DC8H16OOH-BO2 + XW += x[136] * 160.213000; // IC8KETAB + XW += x[137] * 160.213000; // IC8KETBA + XW += x[138] * 160.213000; // IC8KETBD + XW += x[139] * 160.213000; // IC8KETDB + XW += x[140] * 113.180000; // IC3H7COC3H6-T + XW += x[141] * 113.180000; // TC4H9COC2H4S + XW += x[142] * 28.014000; // N2 + ROW = rho / XW; - // reaction 97: CH2OH + O2 => CH2O + HO2 - qf[113] = sc[3] * sc[15]; - qr[113] = 0.0; + // Compute conversion, see Eq 11 + for (int id = 0; id < 143; ++id) { + c[id] = x[id] * ROW; + } +} - // reaction 98: CH2O + HO2 => CH2OH + O2 - qf[114] = sc[6] * sc[10]; - qr[114] = 0.0; +// convert c[species] (molar conc) to x[species] (mole fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTX(const amrex::Real c[], amrex::Real x[]) +{ + amrex::Real sumC = 0; - // reaction 99: CH2OH + O2 => CH2O + HO2 - qf[115] = sc[3] * sc[15]; - qr[115] = 0.0; + // compute sum of c + for (int id = 0; id < 143; ++id) { + sumC += c[id]; + } - // reaction 100: CH2O + HO2 => CH2OH + O2 - qf[116] = sc[6] * sc[10]; - qr[116] = 0.0; + // See Eq 13 + amrex::Real sumCinv = 1.0 / sumC; + for (int id = 0; id < 143; ++id) { + x[id] = c[id] * sumCinv; + } +} - // reaction 101: CH2OH + H => CH2O + H2 - qf[117] = sc[0] * sc[15]; - qr[117] = 0.0; - - // reaction 102: CH2O + H2 => CH2OH + H - qf[118] = sc[1] * sc[10]; - qr[118] = 0.0; - - // reaction 103: CH2OH + HO2 => CH2O + H2O2 - qf[119] = sc[6] * sc[15]; - qr[119] = 0.0; - - // reaction 104: CH2O + H2O2 => CH2OH + HO2 - qf[120] = sc[7] * sc[10]; - qr[120] = 0.0; - - // reaction 105: CH2OH + HCO => 2 CH2O - qf[121] = sc[11] * sc[15]; - qr[121] = 0.0; - - // reaction 106: 2 CH2O => CH2OH + HCO - qf[122] = (sc[10] * sc[10]); - qr[122] = 0.0; - - // reaction 107: CH2OH + OH => CH2O + H2O - qf[123] = sc[4] * sc[15]; - qr[123] = 0.0; - - // reaction 108: CH2O + H2O => CH2OH + OH - qf[124] = sc[5] * sc[10]; - qr[124] = 0.0; - - // reaction 109: CH2OH + O => CH2O + OH - qf[125] = sc[2] * sc[15]; - qr[125] = 0.0; - - // reaction 110: CH2O + OH => CH2OH + O - qf[126] = sc[4] * sc[10]; - qr[126] = 0.0; - - // reaction 112: CH4 + H => CH3 + H2 - qf[127] = sc[0] * sc[19]; - qr[127] = 0.0; - - // reaction 113: CH3 + H2 => CH4 + H - qf[128] = sc[1] * sc[20]; - qr[128] = 0.0; - - // reaction 114: CH4 + OH => CH3 + H2O - qf[129] = sc[4] * sc[19]; - qr[129] = 0.0; - - // reaction 115: CH3 + H2O => CH4 + OH - qf[130] = sc[5] * sc[20]; - qr[130] = 0.0; - - // reaction 116: CH4 + O => CH3 + OH - qf[131] = sc[2] * sc[19]; - qr[131] = 0.0; - - // reaction 117: CH3 + OH => CH4 + O - qf[132] = sc[4] * sc[20]; - qr[132] = 0.0; - - // reaction 118: CH4 + HO2 => CH3 + H2O2 - qf[133] = sc[6] * sc[19]; - qr[133] = 0.0; - - // reaction 119: CH3 + H2O2 => CH4 + HO2 - qf[134] = sc[7] * sc[20]; - qr[134] = 0.0; - - // reaction 120: CH2 + CH4 => 2 CH3 - qf[135] = sc[19] * sc[21]; - qr[135] = 0.0; - - // reaction 121: 2 CH3 => CH2 + CH4 - qf[136] = (sc[20] * sc[20]); - qr[136] = 0.0; - - // reaction 122: CH3 + OH => CH2O + H2 - qf[137] = sc[4] * sc[20]; - qr[137] = 0.0; - - // reaction 123: CH2O + H2 => CH3 + OH - qf[138] = sc[1] * sc[10]; - qr[138] = 0.0; - - // reaction 124: CH3 + OH => CH2(S) + H2O - qf[139] = sc[4] * sc[20]; - qr[139] = 0.0; - - // reaction 125: CH2(S) + H2O => CH3 + OH - qf[140] = sc[5] * sc[22]; - qr[140] = 0.0; - - // reaction 126: CH3 + OH => CH3O + H - qf[141] = sc[4] * sc[20]; - qr[141] = 0.0; - - // reaction 127: CH3O + H => CH3 + OH - qf[142] = sc[0] * sc[16]; - qr[142] = 0.0; - - // reaction 128: CH3 + OH => CH2OH + H - qf[143] = sc[4] * sc[20]; - qr[143] = 0.0; - - // reaction 129: CH2OH + H => CH3 + OH - qf[144] = sc[0] * sc[15]; - qr[144] = 0.0; - - // reaction 130: CH3 + OH => CH2 + H2O - qf[145] = sc[4] * sc[20]; - qr[145] = 0.0; - - // reaction 131: CH2 + H2O => CH3 + OH - qf[146] = sc[5] * sc[21]; - qr[146] = 0.0; - - // reaction 132: CH3 + HO2 => CH3O + OH - qf[147] = sc[6] * sc[20]; - qr[147] = 0.0; - - // reaction 133: CH3O + OH => CH3 + HO2 - qf[148] = sc[4] * sc[16]; - qr[148] = 0.0; - - // reaction 134: CH3 + HO2 => CH4 + O2 - qf[149] = sc[6] * sc[20]; - qr[149] = 0.0; +// convert c[species] (molar conc) to y[species] (mass fracs) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCTY(const amrex::Real c[], amrex::Real y[]) +{ + amrex::Real CW = 0; // See Eq 12 in CK Manual + // compute denominator in eq 12 first + CW += c[0] * 1.008000; // H + CW += c[1] * 2.016000; // H2 + CW += c[2] * 15.999000; // O + CW += c[3] * 31.998000; // O2 + CW += c[4] * 17.007000; // OH + CW += c[5] * 18.015000; // H2O + CW += c[6] * 33.006000; // HO2 + CW += c[7] * 34.014000; // H2O2 + CW += c[8] * 28.010000; // CO + CW += c[9] * 44.009000; // CO2 + CW += c[10] * 30.026000; // CH2O + CW += c[11] * 29.018000; // HCO + CW += c[12] * 62.024000; // HO2CHO + CW += c[13] * 61.016000; // O2CHO + CW += c[14] * 45.017000; // OCHO + CW += c[15] * 31.034000; // CH2OH + CW += c[16] * 31.034000; // CH3O + CW += c[17] * 48.041000; // CH3O2H + CW += c[18] * 47.033000; // CH3O2 + CW += c[19] * 16.043000; // CH4 + CW += c[20] * 15.035000; // CH3 + CW += c[21] * 14.027000; // CH2 + CW += c[22] * 14.027000; // CH2(S) + CW += c[23] * 30.070000; // C2H6 + CW += c[24] * 29.062000; // C2H5 + CW += c[25] * 28.054000; // C2H4 + CW += c[26] * 27.046000; // C2H3 + CW += c[27] * 26.038000; // C2H2 + CW += c[28] * 44.053000; // CH3CHO + CW += c[29] * 43.045000; // CH3CO + CW += c[30] * 42.037000; // CH2CO + CW += c[31] * 41.029000; // HCCO + CW += c[32] * 45.061000; // C2H5O + CW += c[33] * 61.060000; // C2H5O2 + CW += c[34] * 43.045000; // C2H3O1-2 + CW += c[35] * 58.080000; // CH3COCH3 + CW += c[36] * 57.072000; // CH3COCH2 + CW += c[37] * 56.064000; // C2H3CHO + CW += c[38] * 55.056000; // C2H3CO + CW += c[39] * 57.072000; // C2H5CO + CW += c[40] * 43.089000; // IC3H7 + CW += c[41] * 42.081000; // C3H6 + CW += c[42] * 41.073000; // C3H5-A + CW += c[43] * 41.073000; // C3H5-S + CW += c[44] * 41.073000; // C3H5-T + CW += c[45] * 40.065000; // C3H4-P + CW += c[46] * 40.065000; // C3H4-A + CW += c[47] * 39.057000; // C3H3 + CW += c[48] * 38.049000; // C3H2 + CW += c[49] * 57.072000; // C3H5O + CW += c[50] * 75.087000; // C3H6OOH2-1 + CW += c[51] * 107.085000; // C3H6OOH2-1O2 + CW += c[52] * 75.087000; // IC3H7O2 + CW += c[53] * 90.078000; // C3KET21 + CW += c[54] * 56.064000; // CH3CHCO + CW += c[55] * 57.116000; // SC4H9 + CW += c[56] * 57.116000; // IC4H9 + CW += c[57] * 57.116000; // TC4H9 + CW += c[58] * 56.108000; // IC4H8 + CW += c[59] * 55.100000; // IC4H7 + CW += c[60] * 89.114000; // TC4H9O2 + CW += c[61] * 89.114000; // IC4H9O2 + CW += c[62] * 89.114000; // IC4H8O2H-I + CW += c[63] * 73.115000; // TC4H9O + CW += c[64] * 90.122000; // TC4H9O2H + CW += c[65] * 71.099000; // IC4H7O + CW += c[66] * 72.107000; // IC3H7CHO + CW += c[67] * 71.099000; // TC3H6CHO + CW += c[68] * 121.112000; // IC4H8OOH-IO2 + CW += c[69] * 104.105000; // IC4KETII + CW += c[70] * 72.107000; // IC4H7OH + CW += c[71] * 71.099000; // IC4H6OH + CW += c[72] * 70.091000; // IC3H5CHO + CW += c[73] * 69.083000; // IC3H5CO + CW += c[74] * 87.098000; // TC3H6OCHO + CW += c[75] * 70.091000; // IC3H6CO + CW += c[76] * 88.106000; // IC4H7OOH + CW += c[77] * 103.097000; // TC3H6O2CHO + CW += c[78] * 57.072000; // CH2CCH2OH + CW += c[79] * 71.143000; // BC5H11 + CW += c[80] * 70.135000; // AC5H10 + CW += c[81] * 70.135000; // BC5H10 + CW += c[82] * 70.135000; // CC5H10 + CW += c[83] * 69.127000; // AC5H9-C + CW += c[84] * 69.127000; // CC5H9-B + CW += c[85] * 85.126000; // AC5H9O-C + CW += c[86] * 85.126000; // CC5H9O-B + CW += c[87] * 57.072000; // CH3CHCHO + CW += c[88] * 84.162000; // BC6H12 + CW += c[89] * 84.162000; // CC6H12 + CW += c[90] * 70.135000; // C5H10-2 + CW += c[91] * 55.100000; // IC4H7-I1 + CW += c[92] * 99.197000; // YC7H15 + CW += c[93] * 98.189000; // XC7H14 + CW += c[94] * 98.189000; // YC7H14 + CW += c[95] * 97.181000; // XC7H13-Z + CW += c[96] * 97.181000; // YC7H13-Y2 + CW += c[97] * 113.180000; // YC7H13O-Y2 + CW += c[98] * 131.195000; // YC7H15O2 + CW += c[99] * 82.146000; // ACC6H10 + CW += c[100] * 81.138000; // ACC6H9-A + CW += c[101] * 81.138000; // ACC6H9-D + CW += c[102] * 71.143000; // NEOC5H11 + CW += c[103] * 103.141000; // NEOC5H11O2 + CW += c[104] * 103.141000; // NEOC5H10OOH + CW += c[105] * 86.134000; // TC4H9CHO + CW += c[106] * 85.126000; // TC4H9CO + CW += c[107] * 114.232000; // IC8H18 + CW += c[108] * 113.224000; // AC8H17 + CW += c[109] * 113.224000; // BC8H17 + CW += c[110] * 113.224000; // CC8H17 + CW += c[111] * 113.224000; // DC8H17 + CW += c[112] * 112.216000; // IC8H16 + CW += c[113] * 112.216000; // JC8H16 + CW += c[114] * 145.222000; // AC8H17O2 + CW += c[115] * 145.222000; // BC8H17O2 + CW += c[116] * 145.222000; // CC8H17O2 + CW += c[117] * 145.222000; // DC8H17O2 + CW += c[118] * 146.230000; // CC8H17O2H + CW += c[119] * 129.223000; // CC8H17O + CW += c[120] * 145.222000; // AC8H16OOH-A + CW += c[121] * 145.222000; // AC8H16OOH-B + CW += c[122] * 145.222000; // AC8H16OOH-C + CW += c[123] * 145.222000; // BC8H16OOH-A + CW += c[124] * 145.222000; // BC8H16OOH-D + CW += c[125] * 145.222000; // CC8H16OOH-A + CW += c[126] * 145.222000; // DC8H16OOH-C + CW += c[127] * 145.222000; // DC8H16OOH-B + CW += c[128] * 128.215000; // IC8ETERAB + CW += c[129] * 128.215000; // IC8ETERAC + CW += c[130] * 128.215000; // IC8ETERBD + CW += c[131] * 177.220000; // AC8H16OOH-BO2 + CW += c[132] * 177.220000; // BC8H16OOH-AO2 + CW += c[133] * 177.220000; // BC8H16OOH-DO2 + CW += c[134] * 177.220000; // CC8H16OOH-AO2 + CW += c[135] * 177.220000; // DC8H16OOH-BO2 + CW += c[136] * 160.213000; // IC8KETAB + CW += c[137] * 160.213000; // IC8KETBA + CW += c[138] * 160.213000; // IC8KETBD + CW += c[139] * 160.213000; // IC8KETDB + CW += c[140] * 113.180000; // IC3H7COC3H6-T + CW += c[141] * 113.180000; // TC4H9COC2H4S + CW += c[142] * 28.014000; // N2 + // Now compute conversion + amrex::Real CWinv = 1.0 / CW; + y[0] = c[0] * 1.008000 * CWinv; + y[1] = c[1] * 2.016000 * CWinv; + y[2] = c[2] * 15.999000 * CWinv; + y[3] = c[3] * 31.998000 * CWinv; + y[4] = c[4] * 17.007000 * CWinv; + y[5] = c[5] * 18.015000 * CWinv; + y[6] = c[6] * 33.006000 * CWinv; + y[7] = c[7] * 34.014000 * CWinv; + y[8] = c[8] * 28.010000 * CWinv; + y[9] = c[9] * 44.009000 * CWinv; + y[10] = c[10] * 30.026000 * CWinv; + y[11] = c[11] * 29.018000 * CWinv; + y[12] = c[12] * 62.024000 * CWinv; + y[13] = c[13] * 61.016000 * CWinv; + y[14] = c[14] * 45.017000 * CWinv; + y[15] = c[15] * 31.034000 * CWinv; + y[16] = c[16] * 31.034000 * CWinv; + y[17] = c[17] * 48.041000 * CWinv; + y[18] = c[18] * 47.033000 * CWinv; + y[19] = c[19] * 16.043000 * CWinv; + y[20] = c[20] * 15.035000 * CWinv; + y[21] = c[21] * 14.027000 * CWinv; + y[22] = c[22] * 14.027000 * CWinv; + y[23] = c[23] * 30.070000 * CWinv; + y[24] = c[24] * 29.062000 * CWinv; + y[25] = c[25] * 28.054000 * CWinv; + y[26] = c[26] * 27.046000 * CWinv; + y[27] = c[27] * 26.038000 * CWinv; + y[28] = c[28] * 44.053000 * CWinv; + y[29] = c[29] * 43.045000 * CWinv; + y[30] = c[30] * 42.037000 * CWinv; + y[31] = c[31] * 41.029000 * CWinv; + y[32] = c[32] * 45.061000 * CWinv; + y[33] = c[33] * 61.060000 * CWinv; + y[34] = c[34] * 43.045000 * CWinv; + y[35] = c[35] * 58.080000 * CWinv; + y[36] = c[36] * 57.072000 * CWinv; + y[37] = c[37] * 56.064000 * CWinv; + y[38] = c[38] * 55.056000 * CWinv; + y[39] = c[39] * 57.072000 * CWinv; + y[40] = c[40] * 43.089000 * CWinv; + y[41] = c[41] * 42.081000 * CWinv; + y[42] = c[42] * 41.073000 * CWinv; + y[43] = c[43] * 41.073000 * CWinv; + y[44] = c[44] * 41.073000 * CWinv; + y[45] = c[45] * 40.065000 * CWinv; + y[46] = c[46] * 40.065000 * CWinv; + y[47] = c[47] * 39.057000 * CWinv; + y[48] = c[48] * 38.049000 * CWinv; + y[49] = c[49] * 57.072000 * CWinv; + y[50] = c[50] * 75.087000 * CWinv; + y[51] = c[51] * 107.085000 * CWinv; + y[52] = c[52] * 75.087000 * CWinv; + y[53] = c[53] * 90.078000 * CWinv; + y[54] = c[54] * 56.064000 * CWinv; + y[55] = c[55] * 57.116000 * CWinv; + y[56] = c[56] * 57.116000 * CWinv; + y[57] = c[57] * 57.116000 * CWinv; + y[58] = c[58] * 56.108000 * CWinv; + y[59] = c[59] * 55.100000 * CWinv; + y[60] = c[60] * 89.114000 * CWinv; + y[61] = c[61] * 89.114000 * CWinv; + y[62] = c[62] * 89.114000 * CWinv; + y[63] = c[63] * 73.115000 * CWinv; + y[64] = c[64] * 90.122000 * CWinv; + y[65] = c[65] * 71.099000 * CWinv; + y[66] = c[66] * 72.107000 * CWinv; + y[67] = c[67] * 71.099000 * CWinv; + y[68] = c[68] * 121.112000 * CWinv; + y[69] = c[69] * 104.105000 * CWinv; + y[70] = c[70] * 72.107000 * CWinv; + y[71] = c[71] * 71.099000 * CWinv; + y[72] = c[72] * 70.091000 * CWinv; + y[73] = c[73] * 69.083000 * CWinv; + y[74] = c[74] * 87.098000 * CWinv; + y[75] = c[75] * 70.091000 * CWinv; + y[76] = c[76] * 88.106000 * CWinv; + y[77] = c[77] * 103.097000 * CWinv; + y[78] = c[78] * 57.072000 * CWinv; + y[79] = c[79] * 71.143000 * CWinv; + y[80] = c[80] * 70.135000 * CWinv; + y[81] = c[81] * 70.135000 * CWinv; + y[82] = c[82] * 70.135000 * CWinv; + y[83] = c[83] * 69.127000 * CWinv; + y[84] = c[84] * 69.127000 * CWinv; + y[85] = c[85] * 85.126000 * CWinv; + y[86] = c[86] * 85.126000 * CWinv; + y[87] = c[87] * 57.072000 * CWinv; + y[88] = c[88] * 84.162000 * CWinv; + y[89] = c[89] * 84.162000 * CWinv; + y[90] = c[90] * 70.135000 * CWinv; + y[91] = c[91] * 55.100000 * CWinv; + y[92] = c[92] * 99.197000 * CWinv; + y[93] = c[93] * 98.189000 * CWinv; + y[94] = c[94] * 98.189000 * CWinv; + y[95] = c[95] * 97.181000 * CWinv; + y[96] = c[96] * 97.181000 * CWinv; + y[97] = c[97] * 113.180000 * CWinv; + y[98] = c[98] * 131.195000 * CWinv; + y[99] = c[99] * 82.146000 * CWinv; + y[100] = c[100] * 81.138000 * CWinv; + y[101] = c[101] * 81.138000 * CWinv; + y[102] = c[102] * 71.143000 * CWinv; + y[103] = c[103] * 103.141000 * CWinv; + y[104] = c[104] * 103.141000 * CWinv; + y[105] = c[105] * 86.134000 * CWinv; + y[106] = c[106] * 85.126000 * CWinv; + y[107] = c[107] * 114.232000 * CWinv; + y[108] = c[108] * 113.224000 * CWinv; + y[109] = c[109] * 113.224000 * CWinv; + y[110] = c[110] * 113.224000 * CWinv; + y[111] = c[111] * 113.224000 * CWinv; + y[112] = c[112] * 112.216000 * CWinv; + y[113] = c[113] * 112.216000 * CWinv; + y[114] = c[114] * 145.222000 * CWinv; + y[115] = c[115] * 145.222000 * CWinv; + y[116] = c[116] * 145.222000 * CWinv; + y[117] = c[117] * 145.222000 * CWinv; + y[118] = c[118] * 146.230000 * CWinv; + y[119] = c[119] * 129.223000 * CWinv; + y[120] = c[120] * 145.222000 * CWinv; + y[121] = c[121] * 145.222000 * CWinv; + y[122] = c[122] * 145.222000 * CWinv; + y[123] = c[123] * 145.222000 * CWinv; + y[124] = c[124] * 145.222000 * CWinv; + y[125] = c[125] * 145.222000 * CWinv; + y[126] = c[126] * 145.222000 * CWinv; + y[127] = c[127] * 145.222000 * CWinv; + y[128] = c[128] * 128.215000 * CWinv; + y[129] = c[129] * 128.215000 * CWinv; + y[130] = c[130] * 128.215000 * CWinv; + y[131] = c[131] * 177.220000 * CWinv; + y[132] = c[132] * 177.220000 * CWinv; + y[133] = c[133] * 177.220000 * CWinv; + y[134] = c[134] * 177.220000 * CWinv; + y[135] = c[135] * 177.220000 * CWinv; + y[136] = c[136] * 160.213000 * CWinv; + y[137] = c[137] * 160.213000 * CWinv; + y[138] = c[138] * 160.213000 * CWinv; + y[139] = c[139] * 160.213000 * CWinv; + y[140] = c[140] * 113.180000 * CWinv; + y[141] = c[141] * 113.180000 * CWinv; + y[142] = c[142] * 28.014000 * CWinv; +} - // reaction 135: CH4 + O2 => CH3 + HO2 - qf[150] = sc[3] * sc[19]; - qr[150] = 0.0; +// get specific heat at constant volume as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVML(const amrex::Real T, amrex::Real cvml[]) +{ + cv_R(cvml, T); - // reaction 136: CH3 + O => CH2O + H - qf[151] = sc[2] * sc[20]; - qr[151] = 0.0; + // convert to chemkin units + for (int id = 0; id < 143; ++id) { + cvml[id] *= 8.31446261815324e+07; + } +} - // reaction 137: CH2O + H => CH3 + O - qf[152] = sc[0] * sc[10]; - qr[152] = 0.0; +// get specific heat at constant pressure as a +// function of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPML(const amrex::Real T, amrex::Real cpml[]) +{ + cp_R(cpml, T); - // reaction 138: CH3 + O2 => CH3O + O - qf[153] = sc[3] * sc[20]; - qr[153] = 0.0; + // convert to chemkin units + for (int id = 0; id < 143; ++id) { + cpml[id] *= 8.31446261815324e+07; + } +} - // reaction 139: CH3O + O => CH3 + O2 - qf[154] = sc[2] * sc[16]; - qr[154] = 0.0; +// get internal energy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUML(const amrex::Real T, amrex::Real uml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // reaction 140: CH3 + O2 => CH2O + OH - qf[155] = sc[3] * sc[20]; - qr[155] = 0.0; + // convert to chemkin units + for (int id = 0; id < 143; ++id) { + uml[id] *= RT; + } +} - // reaction 141: CH2O + OH => CH3 + O2 - qf[156] = sc[4] * sc[10]; - qr[156] = 0.0; +// get enthalpy as a function +// of T for all species (molar units) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHML(const amrex::Real T, amrex::Real hml[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesEnthalpy(hml, T); - // reaction 143: CH2O + CH3O2 => CH3O2H + HCO - qf[157] = sc[10] * sc[18]; - qr[157] = 0.0; + // convert to chemkin units + for (int id = 0; id < 143; ++id) { + hml[id] *= RT; + } +} - // reaction 144: CH3O2H + HCO => CH2O + CH3O2 - qf[158] = sc[11] * sc[17]; - qr[158] = 0.0; +// Returns the standard-state entropies in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSML(const amrex::Real T, amrex::Real sml[]) +{ + speciesEntropy(sml, T); - // reaction 145: CH3O2 + CH4 => CH3 + CH3O2H - qf[159] = sc[18] * sc[19]; - qr[159] = 0.0; + // convert to chemkin units + for (int id = 0; id < 143; ++id) { + sml[id] *= 8.31446261815324e+07; + } +} - // reaction 146: CH3 + CH3O2H => CH3O2 + CH4 - qf[160] = sc[17] * sc[20]; - qr[160] = 0.0; +// Returns the specific heats at constant volume +// in mass units (Eq. 29) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCVMS(const amrex::Real T, amrex::Real cvms[]) +{ + cv_R(cvms, T); + // multiply by R/molecularweight + cvms[0] *= 8.248474819596468e+07; // H + cvms[1] *= 4.124237409798234e+07; // H2 + cvms[2] *= 5.196863940342046e+06; // O + cvms[3] *= 2.598431970171023e+06; // O2 + cvms[4] *= 4.888847308845322e+06; // OH + cvms[5] *= 4.615299815794193e+06; // H2O + cvms[6] *= 2.519076112874398e+06; // HO2 + cvms[7] *= 2.444423654422661e+06; // H2O2 + cvms[8] *= 2.968390795484913e+06; // CO + cvms[9] *= 1.889264154639560e+06; // CO2 + cvms[10] *= 2.769087663409458e+06; // CH2O + cvms[11] *= 2.865277627042952e+06; // HCO + cvms[12] *= 1.340523445465181e+06; // HO2CHO + cvms[13] *= 1.362669237274361e+06; // O2CHO + cvms[14] *= 1.846960618911354e+06; // OCHO + cvms[15] *= 2.679146297013998e+06; // CH2OH + cvms[16] *= 2.679146297013998e+06; // CH3O + cvms[17] *= 1.730701404665440e+06; // CH3O2H + cvms[18] *= 1.767793382976472e+06; // CH3O2 + cvms[19] *= 5.182610869633635e+06; // CH4 + cvms[20] *= 5.530071578419182e+06; // CH3 + cvms[21] *= 5.927470320206203e+06; // CH2 + cvms[22] *= 5.927470320206203e+06; // CH2(S) + cvms[23] *= 2.765035789209591e+06; // C2H6 + cvms[24] *= 2.860939583701480e+06; // C2H5 + cvms[25] *= 2.963735160103101e+06; // C2H4 + cvms[26] *= 3.074193085170909e+06; // C2H3 + cvms[27] *= 3.193203248388218e+06; // C2H2 + cvms[28] *= 1.887377163451579e+06; // CH3CHO + cvms[29] *= 1.931574542491170e+06; // CH3CO + cvms[30] *= 1.977891528451897e+06; // CH2CO + cvms[31] *= 2.026484344769124e+06; // HCCO + cvms[32] *= 1.845157146568705e+06; // C2H5O + cvms[33] *= 1.361687294162011e+06; // C2H5O2 + cvms[34] *= 1.931574542491170e+06; // C2H3O1-2 + cvms[35] *= 1.431553481086990e+06; // CH3COCH3 + cvms[36] *= 1.456837436598199e+06; // CH3COCH2 + cvms[37] *= 1.483030575441146e+06; // C2H3CHO + cvms[38] *= 1.510182835322806e+06; // C2H3CO + cvms[39] *= 1.456837436598199e+06; // C2H5CO + cvms[40] *= 1.929602130045543e+06; // IC3H7 + cvms[41] *= 1.975823440068734e+06; // C3H6 + cvms[42] *= 2.024313446340233e+06; // C3H5-A + cvms[43] *= 2.024313446340233e+06; // C3H5-S + cvms[44] *= 2.024313446340233e+06; // C3H5-T + cvms[45] *= 2.075243384039246e+06; // C3H4-P + cvms[46] *= 2.075243384039246e+06; // C3H4-A + cvms[47] *= 2.128802165592145e+06; // C3H3 + cvms[48] *= 2.185198722214313e+06; // C3H2 + cvms[49] *= 1.456837436598199e+06; // C3H5O + cvms[50] *= 1.107310535532547e+06; // C3H6OOH2-1 + cvms[51] *= 7.764357863522659e+05; // C3H6OOH2-1O2 + cvms[52] *= 1.107310535532547e+06; // IC3H7O2 + cvms[53] *= 9.230292211364862e+05; // C3KET21 + cvms[54] *= 1.483030575441146e+06; // CH3CHCO + cvms[55] *= 1.455715144294635e+06; // SC4H9 + cvms[56] *= 1.455715144294635e+06; // IC4H9 + cvms[57] *= 1.455715144294635e+06; // TC4H9 + cvms[58] *= 1.481867580051551e+06; // IC4H8 + cvms[59] *= 1.508976881697503e+06; // IC4H7 + cvms[60] *= 9.330141861159009e+05; // TC4H9O2 + cvms[61] *= 9.330141861159009e+05; // IC4H9O2 + cvms[62] *= 9.330141861159009e+05; // IC4H8O2H-I + cvms[63] *= 1.137176040231586e+06; // TC4H9O + cvms[64] *= 9.225785732843523e+05; // TC4H9O2H + cvms[65] *= 1.169420472602040e+06; // IC4H7O + cvms[66] *= 1.153072880324135e+06; // IC3H7CHO + cvms[67] *= 1.169420472602040e+06; // TC3H6CHO + cvms[68] *= 6.865102234422056e+05; // IC4H8OOH-IO2 + cvms[69] *= 7.986612187842313e+05; // IC4KETII + cvms[70] *= 1.153072880324135e+06; // IC4H7OH + cvms[71] *= 1.169420472602040e+06; // IC4H6OH + cvms[72] *= 1.186238264278330e+06; // IC3H5CHO + cvms[73] *= 1.203546837594378e+06; // IC3H5CO + cvms[74] *= 9.546100505354014e+05; // TC3H6OCHO + cvms[75] *= 1.186238264278330e+06; // IC3H6CO + cvms[76] *= 9.436885817257895e+05; // IC4H7OOH + cvms[77] *= 8.064698893423902e+05; // TC3H6O2CHO + cvms[78] *= 1.456837436598199e+06; // CH2CCH2OH + cvms[79] *= 1.168697218019094e+06; // BC5H11 + cvms[80] *= 1.185494064041241e+06; // AC5H10 + cvms[81] *= 1.185494064041241e+06; // BC5H10 + cvms[82] *= 1.185494064041241e+06; // CC5H10 + cvms[83] *= 1.202780768462864e+06; // AC5H9-C + cvms[84] *= 1.202780768462864e+06; // CC5H9-B + cvms[85] *= 9.767242226996735e+05; // AC5H9O-C + cvms[86] *= 9.767242226996735e+05; // CC5H9O-B + cvms[87] *= 1.456837436598199e+06; // CH3CHCHO + cvms[88] *= 9.879117200343669e+05; // BC6H12 + cvms[89] *= 9.879117200343669e+05; // CC6H12 + cvms[90] *= 1.185494064041241e+06; // C5H10-2 + cvms[91] *= 1.508976881697503e+06; // IC4H7-I1 + cvms[92] *= 8.381768216935230e+05; // YC7H15 + cvms[93] *= 8.467814743151718e+05; // XC7H14 + cvms[94] *= 8.467814743151718e+05; // YC7H14 + cvms[95] *= 8.555646286983299e+05; // XC7H13-Z + cvms[96] *= 8.555646286983299e+05; // YC7H13-Y2 + cvms[97] *= 7.346229561895423e+05; // YC7H13O-Y2 + cvms[98] *= 6.337484369185746e+05; // YC7H15O2 + cvms[99] *= 1.012156723170117e+06; // ACC6H10 + cvms[100] *= 1.024731028390303e+06; // ACC6H9-A + cvms[101] *= 1.024731028390303e+06; // ACC6H9-D + cvms[102] *= 1.168697218019094e+06; // NEOC5H11 + cvms[103] *= 8.061258489013331e+05; // NEOC5H11O2 + cvms[104] *= 8.061258489013331e+05; // NEOC5H10OOH + cvms[105] *= 9.652939162413497e+05; // TC4H9CHO + cvms[106] *= 9.767242226996735e+05; // TC4H9CO + cvms[107] *= 7.278575721473177e+05; // IC8H18 + cvms[108] *= 7.343374742239490e+05; // AC8H17 + cvms[109] *= 7.343374742239490e+05; // BC8H17 + cvms[110] *= 7.343374742239490e+05; // CC8H17 + cvms[111] *= 7.343374742239490e+05; // DC8H17 + cvms[112] *= 7.409337900257753e+05; // IC8H16 + cvms[113] *= 7.409337900257753e+05; // JC8H16 + cvms[114] *= 5.725346447613476e+05; // AC8H17O2 + cvms[115] *= 5.725346447613476e+05; // BC8H17O2 + cvms[116] *= 5.725346447613476e+05; // CC8H17O2 + cvms[117] *= 5.725346447613476e+05; // DC8H17O2 + cvms[118] *= 5.685880201157930e+05; // CC8H17O2H + cvms[119] *= 6.434197177091725e+05; // CC8H17O + cvms[120] *= 5.725346447613476e+05; // AC8H16OOH-A + cvms[121] *= 5.725346447613476e+05; // AC8H16OOH-B + cvms[122] *= 5.725346447613476e+05; // AC8H16OOH-C + cvms[123] *= 5.725346447613476e+05; // BC8H16OOH-A + cvms[124] *= 5.725346447613476e+05; // BC8H16OOH-D + cvms[125] *= 5.725346447613476e+05; // CC8H16OOH-A + cvms[126] *= 5.725346447613476e+05; // DC8H16OOH-C + cvms[127] *= 5.725346447613476e+05; // DC8H16OOH-B + cvms[128] *= 6.484781513982951e+05; // IC8ETERAB + cvms[129] *= 6.484781513982951e+05; // IC8ETERAC + cvms[130] *= 6.484781513982951e+05; // IC8ETERBD + cvms[131] *= 4.691605133818553e+05; // AC8H16OOH-BO2 + cvms[132] *= 4.691605133818553e+05; // BC8H16OOH-AO2 + cvms[133] *= 4.691605133818553e+05; // BC8H16OOH-DO2 + cvms[134] *= 4.691605133818553e+05; // CC8H16OOH-AO2 + cvms[135] *= 4.691605133818553e+05; // DC8H16OOH-BO2 + cvms[136] *= 5.189630440821432e+05; // IC8KETAB + cvms[137] *= 5.189630440821432e+05; // IC8KETBA + cvms[138] *= 5.189630440821432e+05; // IC8KETBD + cvms[139] *= 5.189630440821432e+05; // IC8KETDB + cvms[140] *= 7.346229561895423e+05; // IC3H7COC3H6-T + cvms[141] *= 7.346229561895423e+05; // TC4H9COC2H4S + cvms[142] *= 2.967966951578939e+06; // N2 +} - // reaction 147: CH3 + CH3O2 => 2 CH3O - qf[161] = sc[18] * sc[20]; - qr[161] = 0.0; +// Returns the specific heats at constant pressure +// in mass units (Eq. 26) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCPMS(const amrex::Real T, amrex::Real cpms[]) +{ + cp_R(cpms, T); + // multiply by R/molecularweight + cpms[0] *= 8.248474819596468e+07; // H + cpms[1] *= 4.124237409798234e+07; // H2 + cpms[2] *= 5.196863940342046e+06; // O + cpms[3] *= 2.598431970171023e+06; // O2 + cpms[4] *= 4.888847308845322e+06; // OH + cpms[5] *= 4.615299815794193e+06; // H2O + cpms[6] *= 2.519076112874398e+06; // HO2 + cpms[7] *= 2.444423654422661e+06; // H2O2 + cpms[8] *= 2.968390795484913e+06; // CO + cpms[9] *= 1.889264154639560e+06; // CO2 + cpms[10] *= 2.769087663409458e+06; // CH2O + cpms[11] *= 2.865277627042952e+06; // HCO + cpms[12] *= 1.340523445465181e+06; // HO2CHO + cpms[13] *= 1.362669237274361e+06; // O2CHO + cpms[14] *= 1.846960618911354e+06; // OCHO + cpms[15] *= 2.679146297013998e+06; // CH2OH + cpms[16] *= 2.679146297013998e+06; // CH3O + cpms[17] *= 1.730701404665440e+06; // CH3O2H + cpms[18] *= 1.767793382976472e+06; // CH3O2 + cpms[19] *= 5.182610869633635e+06; // CH4 + cpms[20] *= 5.530071578419182e+06; // CH3 + cpms[21] *= 5.927470320206203e+06; // CH2 + cpms[22] *= 5.927470320206203e+06; // CH2(S) + cpms[23] *= 2.765035789209591e+06; // C2H6 + cpms[24] *= 2.860939583701480e+06; // C2H5 + cpms[25] *= 2.963735160103101e+06; // C2H4 + cpms[26] *= 3.074193085170909e+06; // C2H3 + cpms[27] *= 3.193203248388218e+06; // C2H2 + cpms[28] *= 1.887377163451579e+06; // CH3CHO + cpms[29] *= 1.931574542491170e+06; // CH3CO + cpms[30] *= 1.977891528451897e+06; // CH2CO + cpms[31] *= 2.026484344769124e+06; // HCCO + cpms[32] *= 1.845157146568705e+06; // C2H5O + cpms[33] *= 1.361687294162011e+06; // C2H5O2 + cpms[34] *= 1.931574542491170e+06; // C2H3O1-2 + cpms[35] *= 1.431553481086990e+06; // CH3COCH3 + cpms[36] *= 1.456837436598199e+06; // CH3COCH2 + cpms[37] *= 1.483030575441146e+06; // C2H3CHO + cpms[38] *= 1.510182835322806e+06; // C2H3CO + cpms[39] *= 1.456837436598199e+06; // C2H5CO + cpms[40] *= 1.929602130045543e+06; // IC3H7 + cpms[41] *= 1.975823440068734e+06; // C3H6 + cpms[42] *= 2.024313446340233e+06; // C3H5-A + cpms[43] *= 2.024313446340233e+06; // C3H5-S + cpms[44] *= 2.024313446340233e+06; // C3H5-T + cpms[45] *= 2.075243384039246e+06; // C3H4-P + cpms[46] *= 2.075243384039246e+06; // C3H4-A + cpms[47] *= 2.128802165592145e+06; // C3H3 + cpms[48] *= 2.185198722214313e+06; // C3H2 + cpms[49] *= 1.456837436598199e+06; // C3H5O + cpms[50] *= 1.107310535532547e+06; // C3H6OOH2-1 + cpms[51] *= 7.764357863522659e+05; // C3H6OOH2-1O2 + cpms[52] *= 1.107310535532547e+06; // IC3H7O2 + cpms[53] *= 9.230292211364862e+05; // C3KET21 + cpms[54] *= 1.483030575441146e+06; // CH3CHCO + cpms[55] *= 1.455715144294635e+06; // SC4H9 + cpms[56] *= 1.455715144294635e+06; // IC4H9 + cpms[57] *= 1.455715144294635e+06; // TC4H9 + cpms[58] *= 1.481867580051551e+06; // IC4H8 + cpms[59] *= 1.508976881697503e+06; // IC4H7 + cpms[60] *= 9.330141861159009e+05; // TC4H9O2 + cpms[61] *= 9.330141861159009e+05; // IC4H9O2 + cpms[62] *= 9.330141861159009e+05; // IC4H8O2H-I + cpms[63] *= 1.137176040231586e+06; // TC4H9O + cpms[64] *= 9.225785732843523e+05; // TC4H9O2H + cpms[65] *= 1.169420472602040e+06; // IC4H7O + cpms[66] *= 1.153072880324135e+06; // IC3H7CHO + cpms[67] *= 1.169420472602040e+06; // TC3H6CHO + cpms[68] *= 6.865102234422056e+05; // IC4H8OOH-IO2 + cpms[69] *= 7.986612187842313e+05; // IC4KETII + cpms[70] *= 1.153072880324135e+06; // IC4H7OH + cpms[71] *= 1.169420472602040e+06; // IC4H6OH + cpms[72] *= 1.186238264278330e+06; // IC3H5CHO + cpms[73] *= 1.203546837594378e+06; // IC3H5CO + cpms[74] *= 9.546100505354014e+05; // TC3H6OCHO + cpms[75] *= 1.186238264278330e+06; // IC3H6CO + cpms[76] *= 9.436885817257895e+05; // IC4H7OOH + cpms[77] *= 8.064698893423902e+05; // TC3H6O2CHO + cpms[78] *= 1.456837436598199e+06; // CH2CCH2OH + cpms[79] *= 1.168697218019094e+06; // BC5H11 + cpms[80] *= 1.185494064041241e+06; // AC5H10 + cpms[81] *= 1.185494064041241e+06; // BC5H10 + cpms[82] *= 1.185494064041241e+06; // CC5H10 + cpms[83] *= 1.202780768462864e+06; // AC5H9-C + cpms[84] *= 1.202780768462864e+06; // CC5H9-B + cpms[85] *= 9.767242226996735e+05; // AC5H9O-C + cpms[86] *= 9.767242226996735e+05; // CC5H9O-B + cpms[87] *= 1.456837436598199e+06; // CH3CHCHO + cpms[88] *= 9.879117200343669e+05; // BC6H12 + cpms[89] *= 9.879117200343669e+05; // CC6H12 + cpms[90] *= 1.185494064041241e+06; // C5H10-2 + cpms[91] *= 1.508976881697503e+06; // IC4H7-I1 + cpms[92] *= 8.381768216935230e+05; // YC7H15 + cpms[93] *= 8.467814743151718e+05; // XC7H14 + cpms[94] *= 8.467814743151718e+05; // YC7H14 + cpms[95] *= 8.555646286983299e+05; // XC7H13-Z + cpms[96] *= 8.555646286983299e+05; // YC7H13-Y2 + cpms[97] *= 7.346229561895423e+05; // YC7H13O-Y2 + cpms[98] *= 6.337484369185746e+05; // YC7H15O2 + cpms[99] *= 1.012156723170117e+06; // ACC6H10 + cpms[100] *= 1.024731028390303e+06; // ACC6H9-A + cpms[101] *= 1.024731028390303e+06; // ACC6H9-D + cpms[102] *= 1.168697218019094e+06; // NEOC5H11 + cpms[103] *= 8.061258489013331e+05; // NEOC5H11O2 + cpms[104] *= 8.061258489013331e+05; // NEOC5H10OOH + cpms[105] *= 9.652939162413497e+05; // TC4H9CHO + cpms[106] *= 9.767242226996735e+05; // TC4H9CO + cpms[107] *= 7.278575721473177e+05; // IC8H18 + cpms[108] *= 7.343374742239490e+05; // AC8H17 + cpms[109] *= 7.343374742239490e+05; // BC8H17 + cpms[110] *= 7.343374742239490e+05; // CC8H17 + cpms[111] *= 7.343374742239490e+05; // DC8H17 + cpms[112] *= 7.409337900257753e+05; // IC8H16 + cpms[113] *= 7.409337900257753e+05; // JC8H16 + cpms[114] *= 5.725346447613476e+05; // AC8H17O2 + cpms[115] *= 5.725346447613476e+05; // BC8H17O2 + cpms[116] *= 5.725346447613476e+05; // CC8H17O2 + cpms[117] *= 5.725346447613476e+05; // DC8H17O2 + cpms[118] *= 5.685880201157930e+05; // CC8H17O2H + cpms[119] *= 6.434197177091725e+05; // CC8H17O + cpms[120] *= 5.725346447613476e+05; // AC8H16OOH-A + cpms[121] *= 5.725346447613476e+05; // AC8H16OOH-B + cpms[122] *= 5.725346447613476e+05; // AC8H16OOH-C + cpms[123] *= 5.725346447613476e+05; // BC8H16OOH-A + cpms[124] *= 5.725346447613476e+05; // BC8H16OOH-D + cpms[125] *= 5.725346447613476e+05; // CC8H16OOH-A + cpms[126] *= 5.725346447613476e+05; // DC8H16OOH-C + cpms[127] *= 5.725346447613476e+05; // DC8H16OOH-B + cpms[128] *= 6.484781513982951e+05; // IC8ETERAB + cpms[129] *= 6.484781513982951e+05; // IC8ETERAC + cpms[130] *= 6.484781513982951e+05; // IC8ETERBD + cpms[131] *= 4.691605133818553e+05; // AC8H16OOH-BO2 + cpms[132] *= 4.691605133818553e+05; // BC8H16OOH-AO2 + cpms[133] *= 4.691605133818553e+05; // BC8H16OOH-DO2 + cpms[134] *= 4.691605133818553e+05; // CC8H16OOH-AO2 + cpms[135] *= 4.691605133818553e+05; // DC8H16OOH-BO2 + cpms[136] *= 5.189630440821432e+05; // IC8KETAB + cpms[137] *= 5.189630440821432e+05; // IC8KETBA + cpms[138] *= 5.189630440821432e+05; // IC8KETBD + cpms[139] *= 5.189630440821432e+05; // IC8KETDB + cpms[140] *= 7.346229561895423e+05; // IC3H7COC3H6-T + cpms[141] *= 7.346229561895423e+05; // TC4H9COC2H4S + cpms[142] *= 2.967966951578939e+06; // N2 +} - // reaction 148: 2 CH3O => CH3 + CH3O2 - qf[162] = (sc[16] * sc[16]); - qr[162] = 0.0; +// Returns internal energy in mass units (Eq 30.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKUMS(const amrex::Real T, amrex::Real ums[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T - // reaction 149: CH3O2 + HO2 => CH3O2H + O2 - qf[163] = sc[6] * sc[18]; - qr[163] = 0.0; + speciesInternalEnergy(ums, T); - // reaction 150: CH3O2H + O2 => CH3O2 + HO2 - qf[164] = sc[3] * sc[17]; - qr[164] = 0.0; + for (int i = 0; i < 143; i++) { + ums[i] *= RT * imw(i); + } +} - // reaction 151: 2 CH3O2 => 2 CH3O + O2 - qf[165] = (sc[18] * sc[18]); - qr[165] = 0.0; +// Returns enthalpy in mass units (Eq 27.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKHMS(const amrex::Real T, amrex::Real hms[]) +{ + amrex::Real RT = 8.31446261815324e+07 * T; // R*T - // reaction 152: CH3O2 + H => CH3O + OH - qf[166] = sc[0] * sc[18]; - qr[166] = 0.0; + speciesEnthalpy(hms, T); - // reaction 153: CH3O + OH => CH3O2 + H - qf[167] = sc[4] * sc[16]; - qr[167] = 0.0; + for (int i = 0; i < 143; i++) { + hms[i] *= RT * imw(i); + } +} - // reaction 154: CH3O2 + O => CH3O + O2 - qf[168] = sc[2] * sc[18]; - qr[168] = 0.0; +// Returns the entropies in mass units (Eq 28.) +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSMS(const amrex::Real T, amrex::Real sms[]) +{ + speciesEntropy(sms, T); + // multiply by R/molecularweight + sms[0] *= 8.248474819596468e+07; // H + sms[1] *= 4.124237409798234e+07; // H2 + sms[2] *= 5.196863940342046e+06; // O + sms[3] *= 2.598431970171023e+06; // O2 + sms[4] *= 4.888847308845322e+06; // OH + sms[5] *= 4.615299815794193e+06; // H2O + sms[6] *= 2.519076112874398e+06; // HO2 + sms[7] *= 2.444423654422661e+06; // H2O2 + sms[8] *= 2.968390795484913e+06; // CO + sms[9] *= 1.889264154639560e+06; // CO2 + sms[10] *= 2.769087663409458e+06; // CH2O + sms[11] *= 2.865277627042952e+06; // HCO + sms[12] *= 1.340523445465181e+06; // HO2CHO + sms[13] *= 1.362669237274361e+06; // O2CHO + sms[14] *= 1.846960618911354e+06; // OCHO + sms[15] *= 2.679146297013998e+06; // CH2OH + sms[16] *= 2.679146297013998e+06; // CH3O + sms[17] *= 1.730701404665440e+06; // CH3O2H + sms[18] *= 1.767793382976472e+06; // CH3O2 + sms[19] *= 5.182610869633635e+06; // CH4 + sms[20] *= 5.530071578419182e+06; // CH3 + sms[21] *= 5.927470320206203e+06; // CH2 + sms[22] *= 5.927470320206203e+06; // CH2(S) + sms[23] *= 2.765035789209591e+06; // C2H6 + sms[24] *= 2.860939583701480e+06; // C2H5 + sms[25] *= 2.963735160103101e+06; // C2H4 + sms[26] *= 3.074193085170909e+06; // C2H3 + sms[27] *= 3.193203248388218e+06; // C2H2 + sms[28] *= 1.887377163451579e+06; // CH3CHO + sms[29] *= 1.931574542491170e+06; // CH3CO + sms[30] *= 1.977891528451897e+06; // CH2CO + sms[31] *= 2.026484344769124e+06; // HCCO + sms[32] *= 1.845157146568705e+06; // C2H5O + sms[33] *= 1.361687294162011e+06; // C2H5O2 + sms[34] *= 1.931574542491170e+06; // C2H3O1-2 + sms[35] *= 1.431553481086990e+06; // CH3COCH3 + sms[36] *= 1.456837436598199e+06; // CH3COCH2 + sms[37] *= 1.483030575441146e+06; // C2H3CHO + sms[38] *= 1.510182835322806e+06; // C2H3CO + sms[39] *= 1.456837436598199e+06; // C2H5CO + sms[40] *= 1.929602130045543e+06; // IC3H7 + sms[41] *= 1.975823440068734e+06; // C3H6 + sms[42] *= 2.024313446340233e+06; // C3H5-A + sms[43] *= 2.024313446340233e+06; // C3H5-S + sms[44] *= 2.024313446340233e+06; // C3H5-T + sms[45] *= 2.075243384039246e+06; // C3H4-P + sms[46] *= 2.075243384039246e+06; // C3H4-A + sms[47] *= 2.128802165592145e+06; // C3H3 + sms[48] *= 2.185198722214313e+06; // C3H2 + sms[49] *= 1.456837436598199e+06; // C3H5O + sms[50] *= 1.107310535532547e+06; // C3H6OOH2-1 + sms[51] *= 7.764357863522659e+05; // C3H6OOH2-1O2 + sms[52] *= 1.107310535532547e+06; // IC3H7O2 + sms[53] *= 9.230292211364862e+05; // C3KET21 + sms[54] *= 1.483030575441146e+06; // CH3CHCO + sms[55] *= 1.455715144294635e+06; // SC4H9 + sms[56] *= 1.455715144294635e+06; // IC4H9 + sms[57] *= 1.455715144294635e+06; // TC4H9 + sms[58] *= 1.481867580051551e+06; // IC4H8 + sms[59] *= 1.508976881697503e+06; // IC4H7 + sms[60] *= 9.330141861159009e+05; // TC4H9O2 + sms[61] *= 9.330141861159009e+05; // IC4H9O2 + sms[62] *= 9.330141861159009e+05; // IC4H8O2H-I + sms[63] *= 1.137176040231586e+06; // TC4H9O + sms[64] *= 9.225785732843523e+05; // TC4H9O2H + sms[65] *= 1.169420472602040e+06; // IC4H7O + sms[66] *= 1.153072880324135e+06; // IC3H7CHO + sms[67] *= 1.169420472602040e+06; // TC3H6CHO + sms[68] *= 6.865102234422056e+05; // IC4H8OOH-IO2 + sms[69] *= 7.986612187842313e+05; // IC4KETII + sms[70] *= 1.153072880324135e+06; // IC4H7OH + sms[71] *= 1.169420472602040e+06; // IC4H6OH + sms[72] *= 1.186238264278330e+06; // IC3H5CHO + sms[73] *= 1.203546837594378e+06; // IC3H5CO + sms[74] *= 9.546100505354014e+05; // TC3H6OCHO + sms[75] *= 1.186238264278330e+06; // IC3H6CO + sms[76] *= 9.436885817257895e+05; // IC4H7OOH + sms[77] *= 8.064698893423902e+05; // TC3H6O2CHO + sms[78] *= 1.456837436598199e+06; // CH2CCH2OH + sms[79] *= 1.168697218019094e+06; // BC5H11 + sms[80] *= 1.185494064041241e+06; // AC5H10 + sms[81] *= 1.185494064041241e+06; // BC5H10 + sms[82] *= 1.185494064041241e+06; // CC5H10 + sms[83] *= 1.202780768462864e+06; // AC5H9-C + sms[84] *= 1.202780768462864e+06; // CC5H9-B + sms[85] *= 9.767242226996735e+05; // AC5H9O-C + sms[86] *= 9.767242226996735e+05; // CC5H9O-B + sms[87] *= 1.456837436598199e+06; // CH3CHCHO + sms[88] *= 9.879117200343669e+05; // BC6H12 + sms[89] *= 9.879117200343669e+05; // CC6H12 + sms[90] *= 1.185494064041241e+06; // C5H10-2 + sms[91] *= 1.508976881697503e+06; // IC4H7-I1 + sms[92] *= 8.381768216935230e+05; // YC7H15 + sms[93] *= 8.467814743151718e+05; // XC7H14 + sms[94] *= 8.467814743151718e+05; // YC7H14 + sms[95] *= 8.555646286983299e+05; // XC7H13-Z + sms[96] *= 8.555646286983299e+05; // YC7H13-Y2 + sms[97] *= 7.346229561895423e+05; // YC7H13O-Y2 + sms[98] *= 6.337484369185746e+05; // YC7H15O2 + sms[99] *= 1.012156723170117e+06; // ACC6H10 + sms[100] *= 1.024731028390303e+06; // ACC6H9-A + sms[101] *= 1.024731028390303e+06; // ACC6H9-D + sms[102] *= 1.168697218019094e+06; // NEOC5H11 + sms[103] *= 8.061258489013331e+05; // NEOC5H11O2 + sms[104] *= 8.061258489013331e+05; // NEOC5H10OOH + sms[105] *= 9.652939162413497e+05; // TC4H9CHO + sms[106] *= 9.767242226996735e+05; // TC4H9CO + sms[107] *= 7.278575721473177e+05; // IC8H18 + sms[108] *= 7.343374742239490e+05; // AC8H17 + sms[109] *= 7.343374742239490e+05; // BC8H17 + sms[110] *= 7.343374742239490e+05; // CC8H17 + sms[111] *= 7.343374742239490e+05; // DC8H17 + sms[112] *= 7.409337900257753e+05; // IC8H16 + sms[113] *= 7.409337900257753e+05; // JC8H16 + sms[114] *= 5.725346447613476e+05; // AC8H17O2 + sms[115] *= 5.725346447613476e+05; // BC8H17O2 + sms[116] *= 5.725346447613476e+05; // CC8H17O2 + sms[117] *= 5.725346447613476e+05; // DC8H17O2 + sms[118] *= 5.685880201157930e+05; // CC8H17O2H + sms[119] *= 6.434197177091725e+05; // CC8H17O + sms[120] *= 5.725346447613476e+05; // AC8H16OOH-A + sms[121] *= 5.725346447613476e+05; // AC8H16OOH-B + sms[122] *= 5.725346447613476e+05; // AC8H16OOH-C + sms[123] *= 5.725346447613476e+05; // BC8H16OOH-A + sms[124] *= 5.725346447613476e+05; // BC8H16OOH-D + sms[125] *= 5.725346447613476e+05; // CC8H16OOH-A + sms[126] *= 5.725346447613476e+05; // DC8H16OOH-C + sms[127] *= 5.725346447613476e+05; // DC8H16OOH-B + sms[128] *= 6.484781513982951e+05; // IC8ETERAB + sms[129] *= 6.484781513982951e+05; // IC8ETERAC + sms[130] *= 6.484781513982951e+05; // IC8ETERBD + sms[131] *= 4.691605133818553e+05; // AC8H16OOH-BO2 + sms[132] *= 4.691605133818553e+05; // BC8H16OOH-AO2 + sms[133] *= 4.691605133818553e+05; // BC8H16OOH-DO2 + sms[134] *= 4.691605133818553e+05; // CC8H16OOH-AO2 + sms[135] *= 4.691605133818553e+05; // DC8H16OOH-BO2 + sms[136] *= 5.189630440821432e+05; // IC8KETAB + sms[137] *= 5.189630440821432e+05; // IC8KETBA + sms[138] *= 5.189630440821432e+05; // IC8KETBD + sms[139] *= 5.189630440821432e+05; // IC8KETDB + sms[140] *= 7.346229561895423e+05; // IC3H7COC3H6-T + sms[141] *= 7.346229561895423e+05; // TC4H9COC2H4S + sms[142] *= 2.967966951578939e+06; // N2 +} - // reaction 155: CH3O + O2 => CH3O2 + O - qf[169] = sc[3] * sc[16]; - qr[169] = 0.0; +// GPU version of productionRate: no more use of thermo namespace vectors +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +comp_qfqr( + amrex::Real* qf, + amrex::Real* qr, + const amrex::Real* sc, + const amrex::Real* /*sc_qss*/, + const amrex::Real T, + const amrex::Real invT, + const amrex::Real logT) +{ - // reaction 156: CH3O2H => CH3O + OH - qf[170] = sc[17]; - qr[170] = 0.0; - - // reaction 157: CH3O + OH => CH3O2H - qf[171] = sc[4] * sc[16]; - qr[171] = 0.0; + // reaction 16: H + O2 (+M) <=> HO2 (+M) + qf[0] = sc[0] * sc[3]; + qr[0] = sc[6]; - // reaction 158: CH2(S) => CH2 - qf[172] = sc[22]; - qr[172] = 0.0; + // reaction 29: H2O2 (+M) <=> 2 OH (+M) + qf[1] = sc[7]; + qr[1] = (sc[4] * sc[4]); - // reaction 159: CH2 => CH2(S) - qf[173] = sc[21]; - qr[173] = 0.0; + // reaction 75: H + HCO (+M) <=> CH2O (+M) + qf[2] = sc[0] * sc[11]; + qr[2] = sc[10]; - // reaction 160: CH2(S) + CH4 => 2 CH3 - qf[174] = sc[19] * sc[22]; - qr[174] = 0.0; + // reaction 76: CO + H2 (+M) <=> CH2O (+M) + qf[3] = sc[1] * sc[8]; + qr[3] = sc[10]; - // reaction 161: 2 CH3 => CH2(S) + CH4 - qf[175] = (sc[20] * sc[20]); - qr[175] = 0.0; + // reaction 87: CH3O (+M) <=> CH2O + H (+M) + qf[4] = sc[16]; + qr[4] = sc[0] * sc[10]; - // reaction 162: CH2(S) + O2 => CO + H + OH - qf[176] = sc[3] * sc[22]; - qr[176] = 0.0; + // reaction 96: CH2O + H (+M) <=> CH2OH (+M) + qf[5] = sc[0] * sc[10]; + qr[5] = sc[15]; - // reaction 163: CH2(S) + H2 => CH3 + H - qf[177] = sc[1] * sc[22]; - qr[177] = 0.0; + // reaction 111: CH3 + H (+M) <=> CH4 (+M) + qf[6] = sc[0] * sc[20]; + qr[6] = sc[19]; - // reaction 164: CH3 + H => CH2(S) + H2 - qf[178] = sc[0] * sc[20]; - qr[178] = 0.0; + // reaction 142: CH3 + O2 (+M) <=> CH3O2 (+M) + qf[7] = sc[3] * sc[20]; + qr[7] = sc[18]; - // reaction 165: CH2(S) + H => CH2 + H - qf[179] = sc[0] * sc[22]; - qr[179] = 0.0; + // reaction 172: CH2 + H (+M) <=> CH3 (+M) + qf[8] = sc[0] * sc[21]; + qr[8] = sc[20]; - // reaction 166: CH2 + H => CH2(S) + H - qf[180] = sc[0] * sc[21]; - qr[180] = 0.0; + // reaction 178: 2 CH3 (+M) <=> C2H6 (+M) + qf[9] = (sc[20] * sc[20]); + qr[9] = sc[23]; - // reaction 167: CH2(S) + O => CO + 2 H - qf[181] = sc[2] * sc[22]; - qr[181] = 0.0; + // reaction 179: C2H5 + H (+M) <=> C2H6 (+M) + qf[10] = sc[0] * sc[24]; + qr[10] = sc[23]; - // reaction 168: CH2(S) + OH => CH2O + H - qf[182] = sc[4] * sc[22]; - qr[182] = 0.0; + // reaction 196: C2H4 + H (+M) <=> C2H5 (+M) + qf[11] = sc[0] * sc[25]; + qr[11] = sc[24]; - // reaction 169: CH2O + H => CH2(S) + OH - qf[183] = sc[0] * sc[10]; - qr[183] = 0.0; + // reaction 256: CH2 + CO (+M) <=> CH2CO (+M) + qf[12] = sc[8] * sc[21]; + qr[12] = sc[30]; - // reaction 170: CH2(S) + CO2 => CH2O + CO - qf[184] = sc[9] * sc[22]; - qr[184] = 0.0; + // reaction 276: C2H3 + H (+M) <=> C2H4 (+M) + qf[13] = sc[0] * sc[26]; + qr[13] = sc[25]; - // reaction 171: CH2O + CO => CH2(S) + CO2 - qf[185] = sc[8] * sc[10]; - qr[185] = 0.0; + // reaction 277: C2H4 (+M) <=> C2H2 + H2 (+M) + qf[14] = sc[25]; + qr[14] = sc[1] * sc[27]; - // reaction 173: CH2 + O2 => CH2O + O - qf[186] = sc[3] * sc[21]; - qr[186] = 0.0; + // reaction 292: C2H2 + H (+M) <=> C2H3 (+M) + qf[15] = sc[0] * sc[27]; + qr[15] = sc[26]; - // reaction 174: CH2O + O => CH2 + O2 - qf[187] = sc[2] * sc[10]; - qr[187] = 0.0; + // reaction 313: CH3COCH3 (+M) <=> CH3 + CH3CO (+M) + qf[16] = sc[35]; + qr[16] = sc[20] * sc[29]; - // reaction 175: CH2 + O2 => CO2 + 2 H - qf[188] = sc[3] * sc[21]; - qr[188] = 0.0; + // reaction 40: CO + O (+M) <=> CO2 (+M) + qf[17] = sc[2] * sc[8]; + qr[17] = sc[9]; - // reaction 176: CH2 + O2 => CO + H + OH - qf[189] = sc[3] * sc[21]; - qr[189] = 0.0; + // reaction 249: CH3CO (+M) <=> CH3 + CO (+M) + qf[18] = sc[29]; + qr[18] = sc[8] * sc[20]; - // reaction 177: CH2 + O => CO + 2 H - qf[190] = sc[2] * sc[21]; - qr[190] = 0.0; + // reaction 8: H2 + M => 2 H + M + qf[19] = sc[1]; + qr[19] = 0.0; - // reaction 180: C2H6 + H => C2H5 + H2 - qf[191] = sc[0] * sc[23]; - qr[191] = 0.0; + // reaction 9: 2 H + M => H2 + M + qf[20] = (sc[0] * sc[0]); + qr[20] = 0.0; - // reaction 181: C2H5 + H2 => C2H6 + H - qf[192] = sc[1] * sc[24]; - qr[192] = 0.0; + // reaction 10: O2 + M => 2 O + M + qf[21] = sc[3]; + qr[21] = 0.0; - // reaction 182: C2H6 + O => C2H5 + OH - qf[193] = sc[2] * sc[23]; - qr[193] = 0.0; + // reaction 11: 2 O + M => O2 + M + qf[22] = (sc[2] * sc[2]); + qr[22] = 0.0; - // reaction 183: C2H5 + OH => C2H6 + O - qf[194] = sc[4] * sc[24]; - qr[194] = 0.0; + // reaction 12: OH + M => H + O + M + qf[23] = sc[4]; + qr[23] = 0.0; - // reaction 184: C2H6 + OH => C2H5 + H2O - qf[195] = sc[4] * sc[23]; - qr[195] = 0.0; + // reaction 13: H + O + M => OH + M + qf[24] = sc[0] * sc[2]; + qr[24] = 0.0; - // reaction 185: C2H5 + H2O => C2H6 + OH - qf[196] = sc[5] * sc[24]; - qr[196] = 0.0; + // reaction 14: H2O + M => H + OH + M + qf[25] = sc[5]; + qr[25] = 0.0; - // reaction 186: C2H6 + O2 => C2H5 + HO2 - qf[197] = sc[3] * sc[23]; - qr[197] = 0.0; + // reaction 15: H + OH + M => H2O + M + qf[26] = sc[0] * sc[4]; + qr[26] = 0.0; - // reaction 187: C2H5 + HO2 => C2H6 + O2 - qf[198] = sc[6] * sc[24]; - qr[198] = 0.0; + // reaction 47: HCO + M => CO + H + M + qf[27] = sc[11]; + qr[27] = 0.0; - // reaction 188: C2H6 + CH3 => C2H5 + CH4 - qf[199] = sc[20] * sc[23]; - qr[199] = 0.0; + // reaction 48: CO + H + M => HCO + M + qf[28] = sc[0] * sc[8]; + qr[28] = 0.0; - // reaction 189: C2H5 + CH4 => C2H6 + CH3 - qf[200] = sc[19] * sc[24]; - qr[200] = 0.0; + // reaction 70: OCHO + M => CO2 + H + M + qf[29] = sc[14]; + qr[29] = 0.0; - // reaction 190: C2H6 + HO2 => C2H5 + H2O2 - qf[201] = sc[6] * sc[23]; - qr[201] = 0.0; + // reaction 71: CO2 + H + M => OCHO + M + qf[30] = sc[0] * sc[9]; + qr[30] = 0.0; - // reaction 191: C2H5 + H2O2 => C2H6 + HO2 - qf[202] = sc[7] * sc[24]; - qr[202] = 0.0; + // reaction 469: C3H4-A + M => C3H3 + H + M + qf[31] = sc[46]; + qr[31] = 0.0; - // reaction 192: C2H6 + CH3O2 => C2H5 + CH3O2H - qf[203] = sc[18] * sc[23]; - qr[203] = 0.0; + // reaction 470: C3H3 + H + M => C3H4-A + M + qf[32] = sc[0] * sc[47]; + qr[32] = 0.0; - // reaction 193: C2H5 + CH3O2H => C2H6 + CH3O2 - qf[204] = sc[17] * sc[24]; - qr[204] = 0.0; + // reaction 491: C3H4-P + M => C3H3 + H + M + qf[33] = sc[45]; + qr[33] = 0.0; - // reaction 194: C2H6 + CH2(S) => C2H5 + CH3 - qf[205] = sc[22] * sc[23]; - qr[205] = 0.0; + // reaction 492: C3H3 + H + M => C3H4-P + M + qf[34] = sc[0] * sc[47]; + qr[34] = 0.0; - // reaction 195: C2H5 + CH3 => C2H6 + CH2(S) - qf[206] = sc[20] * sc[24]; - qr[206] = 0.0; + // reaction 0: H + O2 => O + OH + qf[35] = sc[0] * sc[3]; + qr[35] = 0.0; - // reaction 197: CH3O2 + H2 => CH3O2H + H - qf[207] = sc[1] * sc[18]; - qr[207] = 0.0; + // reaction 1: O + OH => H + O2 + qf[36] = sc[2] * sc[4]; + qr[36] = 0.0; - // reaction 198: CH3O2H + H => CH3O2 + H2 - qf[208] = sc[0] * sc[17]; - qr[208] = 0.0; + // reaction 2: H2 + O => H + OH + qf[37] = sc[1] * sc[2]; + qr[37] = 0.0; - // reaction 199: C2H3 + C2H5 => 2 C2H4 - qf[209] = sc[24] * sc[26]; - qr[209] = 0.0; + // reaction 3: H + OH => H2 + O + qf[38] = sc[0] * sc[4]; + qr[38] = 0.0; - // reaction 200: 2 C2H4 => C2H3 + C2H5 - qf[210] = (sc[25] * sc[25]); - qr[210] = 0.0; + // reaction 4: H2 + OH => H + H2O + qf[39] = sc[1] * sc[4]; + qr[39] = 0.0; - // reaction 201: C2H5 + CH3 => C2H4 + CH4 - qf[211] = sc[20] * sc[24]; - qr[211] = 0.0; + // reaction 5: H + H2O => H2 + OH + qf[40] = sc[0] * sc[5]; + qr[40] = 0.0; - // reaction 202: C2H4 + CH4 => C2H5 + CH3 - qf[212] = sc[19] * sc[25]; - qr[212] = 0.0; + // reaction 6: H2O + O => 2 OH + qf[41] = sc[2] * sc[5]; + qr[41] = 0.0; - // reaction 203: C2H5 + H => 2 CH3 - qf[213] = sc[0] * sc[24]; - qr[213] = 0.0; + // reaction 7: 2 OH => H2O + O + qf[42] = (sc[4] * sc[4]); + qr[42] = 0.0; - // reaction 204: 2 CH3 => C2H5 + H - qf[214] = (sc[20] * sc[20]); - qr[214] = 0.0; + // reaction 17: H + HO2 => H2 + O2 + qf[43] = sc[0] * sc[6]; + qr[43] = 0.0; - // reaction 205: C2H5 + H => C2H4 + H2 - qf[215] = sc[0] * sc[24]; - qr[215] = 0.0; + // reaction 18: H2 + O2 => H + HO2 + qf[44] = sc[1] * sc[3]; + qr[44] = 0.0; - // reaction 206: C2H4 + H2 => C2H5 + H - qf[216] = sc[1] * sc[25]; - qr[216] = 0.0; + // reaction 19: H + HO2 => 2 OH + qf[45] = sc[0] * sc[6]; + qr[45] = 0.0; - // reaction 207: C2H5 + O => CH3CHO + H - qf[217] = sc[2] * sc[24]; - qr[217] = 0.0; + // reaction 20: 2 OH => H + HO2 + qf[46] = (sc[4] * sc[4]); + qr[46] = 0.0; - // reaction 208: CH3CHO + H => C2H5 + O - qf[218] = sc[0] * sc[28]; - qr[218] = 0.0; + // reaction 21: HO2 + O => O2 + OH + qf[47] = sc[2] * sc[6]; + qr[47] = 0.0; - // reaction 209: C2H5 + HO2 => C2H5O + OH - qf[219] = sc[6] * sc[24]; - qr[219] = 0.0; + // reaction 22: O2 + OH => HO2 + O + qf[48] = sc[3] * sc[4]; + qr[48] = 0.0; - // reaction 210: C2H5O + OH => C2H5 + HO2 - qf[220] = sc[4] * sc[32]; - qr[220] = 0.0; + // reaction 23: HO2 + OH => H2O + O2 + qf[49] = sc[4] * sc[6]; + qr[49] = 0.0; - // reaction 211: C2H5 + CH3O2 => C2H5O + CH3O - qf[221] = sc[18] * sc[24]; - qr[221] = 0.0; + // reaction 24: H2O + O2 => HO2 + OH + qf[50] = sc[3] * sc[5]; + qr[50] = 0.0; - // reaction 212: C2H5O + CH3O => C2H5 + CH3O2 - qf[222] = sc[16] * sc[32]; - qr[222] = 0.0; + // reaction 25: H2O2 + O2 => 2 HO2 + qf[51] = sc[3] * sc[7]; + qr[51] = 0.0; - // reaction 213: C2H5O + O2 => CH3CHO + HO2 - qf[223] = sc[3] * sc[32]; - qr[223] = 0.0; + // reaction 26: 2 HO2 => H2O2 + O2 + qf[52] = (sc[6] * sc[6]); + qr[52] = 0.0; - // reaction 214: CH3CHO + HO2 => C2H5O + O2 - qf[224] = sc[6] * sc[28]; - qr[224] = 0.0; + // reaction 27: H2O2 + O2 => 2 HO2 + qf[53] = sc[3] * sc[7]; + qr[53] = 0.0; - // reaction 215: C2H5O => CH2O + CH3 - qf[225] = sc[32]; - qr[225] = 0.0; + // reaction 28: 2 HO2 => H2O2 + O2 + qf[54] = (sc[6] * sc[6]); + qr[54] = 0.0; - // reaction 216: CH2O + CH3 => C2H5O - qf[226] = sc[10] * sc[20]; - qr[226] = 0.0; + // reaction 30: H + H2O2 => H2O + OH + qf[55] = sc[0] * sc[7]; + qr[55] = 0.0; - // reaction 217: C2H5O => CH3CHO + H - qf[227] = sc[32]; - qr[227] = 0.0; + // reaction 31: H2O + OH => H + H2O2 + qf[56] = sc[4] * sc[5]; + qr[56] = 0.0; - // reaction 218: CH3CHO + H => C2H5O - qf[228] = sc[0] * sc[28]; - qr[228] = 0.0; + // reaction 32: H + H2O2 => H2 + HO2 + qf[57] = sc[0] * sc[7]; + qr[57] = 0.0; - // reaction 219: C2H5O2 => C2H5 + O2 - qf[229] = sc[33]; - qr[229] = 0.0; + // reaction 33: H2 + HO2 => H + H2O2 + qf[58] = sc[1] * sc[6]; + qr[58] = 0.0; - // reaction 220: C2H5 + O2 => C2H5O2 - qf[230] = sc[3] * sc[24]; - qr[230] = 0.0; + // reaction 34: H2O2 + O => HO2 + OH + qf[59] = sc[2] * sc[7]; + qr[59] = 0.0; - // reaction 221: C2H5 + O2 => C2H4 + HO2 - qf[231] = sc[3] * sc[24]; - qr[231] = 0.0; + // reaction 35: HO2 + OH => H2O2 + O + qf[60] = sc[4] * sc[6]; + qr[60] = 0.0; - // reaction 222: C2H4 + HO2 => C2H5 + O2 - qf[232] = sc[6] * sc[25]; - qr[232] = 0.0; + // reaction 36: H2O2 + OH => H2O + HO2 + qf[61] = sc[4] * sc[7]; + qr[61] = 0.0; - // reaction 223: C2H5 + O2 => C2H4 + HO2 - qf[233] = sc[3] * sc[24]; - qr[233] = 0.0; + // reaction 37: H2O + HO2 => H2O2 + OH + qf[62] = sc[5] * sc[6]; + qr[62] = 0.0; - // reaction 224: C2H4 + HO2 => C2H5 + O2 - qf[234] = sc[6] * sc[25]; - qr[234] = 0.0; + // reaction 38: H2O2 + OH => H2O + HO2 + qf[63] = sc[4] * sc[7]; + qr[63] = 0.0; - // reaction 225: C2H5 + O2 => CH3CHO + OH - qf[235] = sc[3] * sc[24]; - qr[235] = 0.0; + // reaction 39: H2O + HO2 => H2O2 + OH + qf[64] = sc[5] * sc[6]; + qr[64] = 0.0; - // reaction 226: CH3CHO + OH => C2H5 + O2 - qf[236] = sc[4] * sc[28]; - qr[236] = 0.0; + // reaction 41: CO + O2 => CO2 + O + qf[65] = sc[3] * sc[8]; + qr[65] = 0.0; - // reaction 227: C2H5O2 => CH3CHO + OH - qf[237] = sc[33]; - qr[237] = 0.0; + // reaction 42: CO2 + O => CO + O2 + qf[66] = sc[2] * sc[9]; + qr[66] = 0.0; - // reaction 228: CH3CHO + OH => C2H5O2 - qf[238] = sc[4] * sc[28]; - qr[238] = 0.0; + // reaction 43: CO + OH => CO2 + H + qf[67] = sc[4] * sc[8]; + qr[67] = 0.0; - // reaction 229: C2H5O2 => C2H4 + HO2 - qf[239] = sc[33]; - qr[239] = 0.0; + // reaction 44: CO2 + H => CO + OH + qf[68] = sc[0] * sc[9]; + qr[68] = 0.0; - // reaction 230: C2H4 + HO2 => C2H5O2 - qf[240] = sc[6] * sc[25]; - qr[240] = 0.0; + // reaction 45: CO + HO2 => CO2 + OH + qf[69] = sc[6] * sc[8]; + qr[69] = 0.0; - // reaction 231: C2H3O1-2 => CH3CO - qf[241] = sc[34]; - qr[241] = 0.0; + // reaction 46: CO2 + OH => CO + HO2 + qf[70] = sc[4] * sc[9]; + qr[70] = 0.0; - // reaction 232: CH3CO => C2H3O1-2 - qf[242] = sc[29]; - qr[242] = 0.0; + // reaction 49: HCO + O2 => CO + HO2 + qf[71] = sc[3] * sc[11]; + qr[71] = 0.0; - // reaction 233: CH3CHO => CH3 + HCO - qf[243] = sc[28]; - qr[243] = 0.0; + // reaction 50: CO + HO2 => HCO + O2 + qf[72] = sc[6] * sc[8]; + qr[72] = 0.0; - // reaction 234: CH3 + HCO => CH3CHO - qf[244] = sc[11] * sc[20]; - qr[244] = 0.0; + // reaction 51: H + HCO => CO + H2 + qf[73] = sc[0] * sc[11]; + qr[73] = 0.0; - // reaction 235: CH3CHO + H => CH3CO + H2 - qf[245] = sc[0] * sc[28]; - qr[245] = 0.0; + // reaction 52: CO + H2 => H + HCO + qf[74] = sc[1] * sc[8]; + qr[74] = 0.0; - // reaction 236: CH3CO + H2 => CH3CHO + H - qf[246] = sc[1] * sc[29]; - qr[246] = 0.0; + // reaction 53: HCO + O => CO + OH + qf[75] = sc[2] * sc[11]; + qr[75] = 0.0; - // reaction 237: CH3CHO + O => CH3CO + OH - qf[247] = sc[2] * sc[28]; - qr[247] = 0.0; + // reaction 54: CO + OH => HCO + O + qf[76] = sc[4] * sc[8]; + qr[76] = 0.0; - // reaction 238: CH3CO + OH => CH3CHO + O - qf[248] = sc[4] * sc[29]; - qr[248] = 0.0; + // reaction 55: HCO + O => CO2 + H + qf[77] = sc[2] * sc[11]; + qr[77] = 0.0; - // reaction 239: CH3CHO + OH => CH3CO + H2O - qf[249] = sc[4] * sc[28]; - qr[249] = 0.0; + // reaction 56: CO2 + H => HCO + O + qf[78] = sc[0] * sc[9]; + qr[78] = 0.0; - // reaction 240: CH3CO + H2O => CH3CHO + OH - qf[250] = sc[5] * sc[29]; - qr[250] = 0.0; + // reaction 57: HCO + OH => CO + H2O + qf[79] = sc[4] * sc[11]; + qr[79] = 0.0; - // reaction 241: CH3CHO + O2 => CH3CO + HO2 - qf[251] = sc[3] * sc[28]; - qr[251] = 0.0; + // reaction 58: CO + H2O => HCO + OH + qf[80] = sc[5] * sc[8]; + qr[80] = 0.0; - // reaction 242: CH3CO + HO2 => CH3CHO + O2 - qf[252] = sc[6] * sc[29]; - qr[252] = 0.0; + // reaction 59: CH3 + HCO => CH4 + CO + qf[81] = sc[11] * sc[20]; + qr[81] = 0.0; - // reaction 243: CH3 + CH3CHO => CH3CO + CH4 - qf[253] = sc[20] * sc[28]; - qr[253] = 0.0; + // reaction 60: CH4 + CO => CH3 + HCO + qf[82] = sc[8] * sc[19]; + qr[82] = 0.0; - // reaction 244: CH3CO + CH4 => CH3 + CH3CHO - qf[254] = sc[19] * sc[29]; - qr[254] = 0.0; + // reaction 61: HCO + HO2 => CH2O + O2 + qf[83] = sc[6] * sc[11]; + qr[83] = 0.0; - // reaction 245: CH3CHO + HO2 => CH3CO + H2O2 - qf[255] = sc[6] * sc[28]; - qr[255] = 0.0; + // reaction 62: CH2O + O2 => HCO + HO2 + qf[84] = sc[3] * sc[10]; + qr[84] = 0.0; - // reaction 246: CH3CO + H2O2 => CH3CHO + HO2 - qf[256] = sc[7] * sc[29]; - qr[256] = 0.0; + // reaction 63: HCO + HO2 => CO2 + H + OH + qf[85] = sc[6] * sc[11]; + qr[85] = 0.0; - // reaction 247: CH3CHO + CH3O2 => CH3CO + CH3O2H - qf[257] = sc[18] * sc[28]; - qr[257] = 0.0; + // reaction 64: O2CHO => HCO + O2 + qf[86] = sc[13]; + qr[86] = 0.0; - // reaction 248: CH3CO + CH3O2H => CH3CHO + CH3O2 - qf[258] = sc[17] * sc[29]; - qr[258] = 0.0; + // reaction 65: HCO + O2 => O2CHO + qf[87] = sc[3] * sc[11]; + qr[87] = 0.0; - // reaction 250: CH3CO + H => CH2CO + H2 - qf[259] = sc[0] * sc[29]; - qr[259] = 0.0; + // reaction 66: CH2O + O2CHO => HCO + HO2CHO + qf[88] = sc[10] * sc[13]; + qr[88] = 0.0; - // reaction 251: CH2CO + H2 => CH3CO + H - qf[260] = sc[1] * sc[30]; - qr[260] = 0.0; + // reaction 67: HCO + HO2CHO => CH2O + O2CHO + qf[89] = sc[11] * sc[12]; + qr[89] = 0.0; - // reaction 252: CH3CO + O => CH2CO + OH - qf[261] = sc[2] * sc[29]; - qr[261] = 0.0; + // reaction 68: HO2CHO => OCHO + OH + qf[90] = sc[12]; + qr[90] = 0.0; - // reaction 253: CH2CO + OH => CH3CO + O - qf[262] = sc[4] * sc[30]; - qr[262] = 0.0; + // reaction 69: OCHO + OH => HO2CHO + qf[91] = sc[4] * sc[14]; + qr[91] = 0.0; - // reaction 254: CH3 + CH3CO => CH2CO + CH4 - qf[263] = sc[20] * sc[29]; - qr[263] = 0.0; + // reaction 72: CH2O + CO => 2 HCO + qf[92] = sc[8] * sc[10]; + qr[92] = 0.0; - // reaction 255: CH2CO + CH4 => CH3 + CH3CO - qf[264] = sc[19] * sc[30]; - qr[264] = 0.0; + // reaction 73: 2 HCO => CH2O + CO + qf[93] = (sc[11] * sc[11]); + qr[93] = 0.0; - // reaction 257: CH2CO + H => CH3 + CO - qf[265] = sc[0] * sc[30]; - qr[265] = 0.0; + // reaction 74: 2 HCO => 2 CO + H2 + qf[94] = (sc[11] * sc[11]); + qr[94] = 0.0; - // reaction 258: CH3 + CO => CH2CO + H - qf[266] = sc[8] * sc[20]; - qr[266] = 0.0; + // reaction 77: CH2O + OH => H2O + HCO + qf[95] = sc[4] * sc[10]; + qr[95] = 0.0; - // reaction 259: CH2CO + H => H2 + HCCO - qf[267] = sc[0] * sc[30]; - qr[267] = 0.0; + // reaction 78: H2O + HCO => CH2O + OH + qf[96] = sc[5] * sc[11]; + qr[96] = 0.0; - // reaction 260: H2 + HCCO => CH2CO + H - qf[268] = sc[1] * sc[31]; - qr[268] = 0.0; + // reaction 79: CH2O + H => H2 + HCO + qf[97] = sc[0] * sc[10]; + qr[97] = 0.0; - // reaction 261: CH2CO + O => CH2 + CO2 - qf[269] = sc[2] * sc[30]; - qr[269] = 0.0; + // reaction 80: H2 + HCO => CH2O + H + qf[98] = sc[1] * sc[11]; + qr[98] = 0.0; - // reaction 262: CH2 + CO2 => CH2CO + O - qf[270] = sc[9] * sc[21]; - qr[270] = 0.0; + // reaction 81: CH2O + O => HCO + OH + qf[99] = sc[2] * sc[10]; + qr[99] = 0.0; - // reaction 263: CH2CO + O => HCCO + OH - qf[271] = sc[2] * sc[30]; - qr[271] = 0.0; + // reaction 82: HCO + OH => CH2O + O + qf[100] = sc[4] * sc[11]; + qr[100] = 0.0; - // reaction 264: HCCO + OH => CH2CO + O - qf[272] = sc[4] * sc[31]; - qr[272] = 0.0; + // reaction 83: CH2O + CH3 => CH4 + HCO + qf[101] = sc[10] * sc[20]; + qr[101] = 0.0; - // reaction 265: CH2CO + OH => H2O + HCCO - qf[273] = sc[4] * sc[30]; - qr[273] = 0.0; + // reaction 84: CH4 + HCO => CH2O + CH3 + qf[102] = sc[11] * sc[19]; + qr[102] = 0.0; - // reaction 266: H2O + HCCO => CH2CO + OH - qf[274] = sc[5] * sc[31]; - qr[274] = 0.0; + // reaction 85: CH2O + HO2 => H2O2 + HCO + qf[103] = sc[6] * sc[10]; + qr[103] = 0.0; - // reaction 267: CH2CO + OH => CH2OH + CO - qf[275] = sc[4] * sc[30]; - qr[275] = 0.0; + // reaction 86: H2O2 + HCO => CH2O + HO2 + qf[104] = sc[7] * sc[11]; + qr[104] = 0.0; - // reaction 268: CH2OH + CO => CH2CO + OH - qf[276] = sc[8] * sc[15]; - qr[276] = 0.0; + // reaction 88: CH3O + O2 => CH2O + HO2 + qf[105] = sc[3] * sc[16]; + qr[105] = 0.0; - // reaction 269: CH2(S) + CH2CO => C2H4 + CO - qf[277] = sc[22] * sc[30]; - qr[277] = 0.0; + // reaction 89: CH2O + HO2 => CH3O + O2 + qf[106] = sc[6] * sc[10]; + qr[106] = 0.0; - // reaction 270: C2H4 + CO => CH2(S) + CH2CO - qf[278] = sc[8] * sc[25]; - qr[278] = 0.0; + // reaction 90: CH3 + CH3O => CH2O + CH4 + qf[107] = sc[16] * sc[20]; + qr[107] = 0.0; - // reaction 271: HCCO + OH => 2 CO + H2 - qf[279] = sc[4] * sc[31]; - qr[279] = 0.0; + // reaction 91: CH2O + CH4 => CH3 + CH3O + qf[108] = sc[10] * sc[19]; + qr[108] = 0.0; - // reaction 272: H + HCCO => CH2(S) + CO - qf[280] = sc[0] * sc[31]; - qr[280] = 0.0; + // reaction 92: CH3O + H => CH2O + H2 + qf[109] = sc[0] * sc[16]; + qr[109] = 0.0; - // reaction 273: CH2(S) + CO => H + HCCO - qf[281] = sc[8] * sc[22]; - qr[281] = 0.0; + // reaction 93: CH2O + H2 => CH3O + H + qf[110] = sc[1] * sc[10]; + qr[110] = 0.0; - // reaction 274: HCCO + O => 2 CO + H - qf[282] = sc[2] * sc[31]; - qr[282] = 0.0; + // reaction 94: CH3O + HO2 => CH2O + H2O2 + qf[111] = sc[6] * sc[16]; + qr[111] = 0.0; - // reaction 275: HCCO + O2 => 2 CO + OH - qf[283] = sc[3] * sc[31]; - qr[283] = 0.0; + // reaction 95: CH2O + H2O2 => CH3O + HO2 + qf[112] = sc[7] * sc[10]; + qr[112] = 0.0; - // reaction 278: C2H4 + H => C2H3 + H2 - qf[284] = sc[0] * sc[25]; - qr[284] = 0.0; + // reaction 97: CH2OH + O2 => CH2O + HO2 + qf[113] = sc[3] * sc[15]; + qr[113] = 0.0; - // reaction 279: C2H3 + H2 => C2H4 + H - qf[285] = sc[1] * sc[26]; - qr[285] = 0.0; + // reaction 98: CH2O + HO2 => CH2OH + O2 + qf[114] = sc[6] * sc[10]; + qr[114] = 0.0; - // reaction 280: C2H4 + O => CH3 + HCO - qf[286] = sc[2] * sc[25]; - qr[286] = 0.0; + // reaction 99: CH2OH + O2 => CH2O + HO2 + qf[115] = sc[3] * sc[15]; + qr[115] = 0.0; - // reaction 281: CH3 + HCO => C2H4 + O - qf[287] = sc[11] * sc[20]; - qr[287] = 0.0; + // reaction 100: CH2O + HO2 => CH2OH + O2 + qf[116] = sc[6] * sc[10]; + qr[116] = 0.0; - // reaction 282: C2H4 + OH => C2H3 + H2O - qf[288] = sc[4] * sc[25]; - qr[288] = 0.0; + // reaction 101: CH2OH + H => CH2O + H2 + qf[117] = sc[0] * sc[15]; + qr[117] = 0.0; - // reaction 283: C2H3 + H2O => C2H4 + OH - qf[289] = sc[5] * sc[26]; - qr[289] = 0.0; + // reaction 102: CH2O + H2 => CH2OH + H + qf[118] = sc[1] * sc[10]; + qr[118] = 0.0; - // reaction 284: C2H4 + CH3 => C2H3 + CH4 - qf[290] = sc[20] * sc[25]; - qr[290] = 0.0; + // reaction 103: CH2OH + HO2 => CH2O + H2O2 + qf[119] = sc[6] * sc[15]; + qr[119] = 0.0; - // reaction 285: C2H3 + CH4 => C2H4 + CH3 - qf[291] = sc[19] * sc[26]; - qr[291] = 0.0; + // reaction 104: CH2O + H2O2 => CH2OH + HO2 + qf[120] = sc[7] * sc[10]; + qr[120] = 0.0; - // reaction 286: C2H4 + O2 => C2H3 + HO2 - qf[292] = sc[3] * sc[25]; - qr[292] = 0.0; + // reaction 105: CH2OH + HCO => 2 CH2O + qf[121] = sc[11] * sc[15]; + qr[121] = 0.0; - // reaction 287: C2H3 + HO2 => C2H4 + O2 - qf[293] = sc[6] * sc[26]; - qr[293] = 0.0; + // reaction 106: 2 CH2O => CH2OH + HCO + qf[122] = (sc[10] * sc[10]); + qr[122] = 0.0; - // reaction 288: C2H4 + CH3O2 => C2H3 + CH3O2H - qf[294] = sc[18] * sc[25]; - qr[294] = 0.0; + // reaction 107: CH2OH + OH => CH2O + H2O + qf[123] = sc[4] * sc[15]; + qr[123] = 0.0; - // reaction 289: C2H3 + CH3O2H => C2H4 + CH3O2 - qf[295] = sc[17] * sc[26]; - qr[295] = 0.0; + // reaction 108: CH2O + H2O => CH2OH + OH + qf[124] = sc[5] * sc[10]; + qr[124] = 0.0; - // reaction 290: CH2(S) + CH3 => C2H4 + H - qf[296] = sc[20] * sc[22]; - qr[296] = 0.0; + // reaction 109: CH2OH + O => CH2O + OH + qf[125] = sc[2] * sc[15]; + qr[125] = 0.0; - // reaction 291: C2H4 + H => CH2(S) + CH3 - qf[297] = sc[0] * sc[25]; - qr[297] = 0.0; + // reaction 110: CH2O + OH => CH2OH + O + qf[126] = sc[4] * sc[10]; + qr[126] = 0.0; - // reaction 293: C2H3 + O2 => C2H2 + HO2 - qf[298] = sc[3] * sc[26]; - qr[298] = 0.0; + // reaction 112: CH4 + H => CH3 + H2 + qf[127] = sc[0] * sc[19]; + qr[127] = 0.0; - // reaction 294: C2H2 + HO2 => C2H3 + O2 - qf[299] = sc[6] * sc[27]; - qr[299] = 0.0; + // reaction 113: CH3 + H2 => CH4 + H + qf[128] = sc[1] * sc[20]; + qr[128] = 0.0; - // reaction 295: C2H3 + O2 => CH2O + HCO - qf[300] = sc[3] * sc[26]; - qr[300] = 0.0; + // reaction 114: CH4 + OH => CH3 + H2O + qf[129] = sc[4] * sc[19]; + qr[129] = 0.0; - // reaction 296: CH2O + HCO => C2H3 + O2 - qf[301] = sc[10] * sc[11]; - qr[301] = 0.0; + // reaction 115: CH3 + H2O => CH4 + OH + qf[130] = sc[5] * sc[20]; + qr[130] = 0.0; - // reaction 297: C2H3 + CH3 => C2H2 + CH4 - qf[302] = sc[20] * sc[26]; - qr[302] = 0.0; + // reaction 116: CH4 + O => CH3 + OH + qf[131] = sc[2] * sc[19]; + qr[131] = 0.0; - // reaction 298: C2H2 + CH4 => C2H3 + CH3 - qf[303] = sc[19] * sc[27]; - qr[303] = 0.0; + // reaction 117: CH3 + OH => CH4 + O + qf[132] = sc[4] * sc[20]; + qr[132] = 0.0; - // reaction 299: C2H3 + H => C2H2 + H2 - qf[304] = sc[0] * sc[26]; - qr[304] = 0.0; + // reaction 118: CH4 + HO2 => CH3 + H2O2 + qf[133] = sc[6] * sc[19]; + qr[133] = 0.0; - // reaction 300: C2H2 + H2 => C2H3 + H - qf[305] = sc[1] * sc[27]; - qr[305] = 0.0; + // reaction 119: CH3 + H2O2 => CH4 + HO2 + qf[134] = sc[7] * sc[20]; + qr[134] = 0.0; - // reaction 301: C2H3 + OH => C2H2 + H2O - qf[306] = sc[4] * sc[26]; - qr[306] = 0.0; + // reaction 120: CH2 + CH4 => 2 CH3 + qf[135] = sc[19] * sc[21]; + qr[135] = 0.0; - // reaction 302: C2H2 + H2O => C2H3 + OH - qf[307] = sc[5] * sc[27]; - qr[307] = 0.0; + // reaction 121: 2 CH3 => CH2 + CH4 + qf[136] = (sc[20] * sc[20]); + qr[136] = 0.0; - // reaction 303: C2H2 + O2 => HCCO + OH - qf[308] = sc[3] * sc[27]; - qr[308] = 0.0; + // reaction 122: CH3 + OH => CH2O + H2 + qf[137] = sc[4] * sc[20]; + qr[137] = 0.0; - // reaction 304: HCCO + OH => C2H2 + O2 - qf[309] = sc[4] * sc[31]; - qr[309] = 0.0; + // reaction 123: CH2O + H2 => CH3 + OH + qf[138] = sc[1] * sc[10]; + qr[138] = 0.0; - // reaction 305: C2H2 + O => CH2 + CO - qf[310] = sc[2] * sc[27]; - qr[310] = 0.0; + // reaction 124: CH3 + OH => CH2(S) + H2O + qf[139] = sc[4] * sc[20]; + qr[139] = 0.0; - // reaction 306: CH2 + CO => C2H2 + O - qf[311] = sc[8] * sc[21]; - qr[311] = 0.0; + // reaction 125: CH2(S) + H2O => CH3 + OH + qf[140] = sc[5] * sc[22]; + qr[140] = 0.0; - // reaction 307: C2H2 + O => H + HCCO - qf[312] = sc[2] * sc[27]; - qr[312] = 0.0; + // reaction 126: CH3 + OH => CH3O + H + qf[141] = sc[4] * sc[20]; + qr[141] = 0.0; - // reaction 308: H + HCCO => C2H2 + O - qf[313] = sc[0] * sc[31]; - qr[313] = 0.0; + // reaction 127: CH3O + H => CH3 + OH + qf[142] = sc[0] * sc[16]; + qr[142] = 0.0; - // reaction 309: C2H2 + OH => CH2CO + H - qf[314] = sc[4] * sc[27]; - qr[314] = 0.0; + // reaction 128: CH3 + OH => CH2OH + H + qf[143] = sc[4] * sc[20]; + qr[143] = 0.0; - // reaction 310: CH2CO + H => C2H2 + OH - qf[315] = sc[0] * sc[30]; - qr[315] = 0.0; + // reaction 129: CH2OH + H => CH3 + OH + qf[144] = sc[0] * sc[15]; + qr[144] = 0.0; - // reaction 311: C2H2 + OH => CH3 + CO - qf[316] = sc[4] * sc[27]; - qr[316] = 0.0; + // reaction 130: CH3 + OH => CH2 + H2O + qf[145] = sc[4] * sc[20]; + qr[145] = 0.0; - // reaction 312: CH3 + CO => C2H2 + OH - qf[317] = sc[8] * sc[20]; - qr[317] = 0.0; + // reaction 131: CH2 + H2O => CH3 + OH + qf[146] = sc[5] * sc[21]; + qr[146] = 0.0; - // reaction 314: CH3COCH3 + OH => CH3COCH2 + H2O - qf[318] = sc[4] * sc[35]; - qr[318] = 0.0; + // reaction 132: CH3 + HO2 => CH3O + OH + qf[147] = sc[6] * sc[20]; + qr[147] = 0.0; - // reaction 315: CH3COCH2 + H2O => CH3COCH3 + OH - qf[319] = sc[5] * sc[36]; - qr[319] = 0.0; + // reaction 133: CH3O + OH => CH3 + HO2 + qf[148] = sc[4] * sc[16]; + qr[148] = 0.0; - // reaction 316: CH3COCH3 + H => CH3COCH2 + H2 - qf[320] = sc[0] * sc[35]; - qr[320] = 0.0; + // reaction 134: CH3 + HO2 => CH4 + O2 + qf[149] = sc[6] * sc[20]; + qr[149] = 0.0; - // reaction 317: CH3COCH2 + H2 => CH3COCH3 + H - qf[321] = sc[1] * sc[36]; - qr[321] = 0.0; + // reaction 135: CH4 + O2 => CH3 + HO2 + qf[150] = sc[3] * sc[19]; + qr[150] = 0.0; - // reaction 318: CH3COCH3 + O => CH3COCH2 + OH - qf[322] = sc[2] * sc[35]; - qr[322] = 0.0; + // reaction 136: CH3 + O => CH2O + H + qf[151] = sc[2] * sc[20]; + qr[151] = 0.0; - // reaction 319: CH3COCH2 + OH => CH3COCH3 + O - qf[323] = sc[4] * sc[36]; - qr[323] = 0.0; + // reaction 137: CH2O + H => CH3 + O + qf[152] = sc[0] * sc[10]; + qr[152] = 0.0; - // reaction 320: CH3 + CH3COCH3 => CH3COCH2 + CH4 - qf[324] = sc[20] * sc[35]; - qr[324] = 0.0; + // reaction 138: CH3 + O2 => CH3O + O + qf[153] = sc[3] * sc[20]; + qr[153] = 0.0; - // reaction 321: CH3COCH2 + CH4 => CH3 + CH3COCH3 - qf[325] = sc[19] * sc[36]; - qr[325] = 0.0; + // reaction 139: CH3O + O => CH3 + O2 + qf[154] = sc[2] * sc[16]; + qr[154] = 0.0; - // reaction 322: CH3COCH3 + O2 => CH3COCH2 + HO2 - qf[326] = sc[3] * sc[35]; - qr[326] = 0.0; + // reaction 140: CH3 + O2 => CH2O + OH + qf[155] = sc[3] * sc[20]; + qr[155] = 0.0; - // reaction 323: CH3COCH2 + HO2 => CH3COCH3 + O2 - qf[327] = sc[6] * sc[36]; - qr[327] = 0.0; + // reaction 141: CH2O + OH => CH3 + O2 + qf[156] = sc[4] * sc[10]; + qr[156] = 0.0; - // reaction 324: CH3COCH3 + HO2 => CH3COCH2 + H2O2 - qf[328] = sc[6] * sc[35]; - qr[328] = 0.0; + // reaction 143: CH2O + CH3O2 => CH3O2H + HCO + qf[157] = sc[10] * sc[18]; + qr[157] = 0.0; - // reaction 325: CH3COCH2 + H2O2 => CH3COCH3 + HO2 - qf[329] = sc[7] * sc[36]; - qr[329] = 0.0; + // reaction 144: CH3O2H + HCO => CH2O + CH3O2 + qf[158] = sc[11] * sc[17]; + qr[158] = 0.0; - // reaction 326: CH3COCH3 + CH3O2 => CH3COCH2 + CH3O2H - qf[330] = sc[18] * sc[35]; - qr[330] = 0.0; + // reaction 145: CH3O2 + CH4 => CH3 + CH3O2H + qf[159] = sc[18] * sc[19]; + qr[159] = 0.0; - // reaction 327: CH3COCH2 + CH3O2H => CH3COCH3 + CH3O2 - qf[331] = sc[17] * sc[36]; - qr[331] = 0.0; + // reaction 146: CH3 + CH3O2H => CH3O2 + CH4 + qf[160] = sc[17] * sc[20]; + qr[160] = 0.0; - // reaction 328: CH3COCH2 => CH2CO + CH3 - qf[332] = sc[36]; - qr[332] = 0.0; + // reaction 147: CH3 + CH3O2 => 2 CH3O + qf[161] = sc[18] * sc[20]; + qr[161] = 0.0; - // reaction 329: CH2CO + CH3 => CH3COCH2 - qf[333] = sc[20] * sc[30]; - qr[333] = 0.0; + // reaction 148: 2 CH3O => CH3 + CH3O2 + qf[162] = (sc[16] * sc[16]); + qr[162] = 0.0; - // reaction 330: C2H3CHO => C2H3 + HCO - qf[334] = sc[37]; - qr[334] = 0.0; + // reaction 149: CH3O2 + HO2 => CH3O2H + O2 + qf[163] = sc[6] * sc[18]; + qr[163] = 0.0; - // reaction 331: C2H3 + HCO => C2H3CHO - qf[335] = sc[11] * sc[26]; - qr[335] = 0.0; + // reaction 150: CH3O2H + O2 => CH3O2 + HO2 + qf[164] = sc[3] * sc[17]; + qr[164] = 0.0; - // reaction 332: C2H3CHO + H => C2H3CO + H2 - qf[336] = sc[0] * sc[37]; - qr[336] = 0.0; + // reaction 151: 2 CH3O2 => 2 CH3O + O2 + qf[165] = (sc[18] * sc[18]); + qr[165] = 0.0; - // reaction 333: C2H3CO + H2 => C2H3CHO + H - qf[337] = sc[1] * sc[38]; - qr[337] = 0.0; + // reaction 152: CH3O2 + H => CH3O + OH + qf[166] = sc[0] * sc[18]; + qr[166] = 0.0; - // reaction 334: C2H3CHO + O => C2H3CO + OH - qf[338] = sc[2] * sc[37]; - qr[338] = 0.0; + // reaction 153: CH3O + OH => CH3O2 + H + qf[167] = sc[4] * sc[16]; + qr[167] = 0.0; - // reaction 335: C2H3CO + OH => C2H3CHO + O - qf[339] = sc[4] * sc[38]; - qr[339] = 0.0; + // reaction 154: CH3O2 + O => CH3O + O2 + qf[168] = sc[2] * sc[18]; + qr[168] = 0.0; - // reaction 336: C2H3CHO + OH => C2H3CO + H2O - qf[340] = sc[4] * sc[37]; - qr[340] = 0.0; + // reaction 155: CH3O + O2 => CH3O2 + O + qf[169] = sc[3] * sc[16]; + qr[169] = 0.0; - // reaction 337: C2H3CO + H2O => C2H3CHO + OH - qf[341] = sc[5] * sc[38]; - qr[341] = 0.0; - - // reaction 338: C2H3CHO + O2 => C2H3CO + HO2 - qf[342] = sc[3] * sc[37]; - qr[342] = 0.0; + // reaction 156: CH3O2H => CH3O + OH + qf[170] = sc[17]; + qr[170] = 0.0; - // reaction 339: C2H3CO + HO2 => C2H3CHO + O2 - qf[343] = sc[6] * sc[38]; - qr[343] = 0.0; + // reaction 157: CH3O + OH => CH3O2H + qf[171] = sc[4] * sc[16]; + qr[171] = 0.0; - // reaction 340: C2H3CHO + HO2 => C2H3CO + H2O2 - qf[344] = sc[6] * sc[37]; - qr[344] = 0.0; + // reaction 158: CH2(S) => CH2 + qf[172] = sc[22]; + qr[172] = 0.0; - // reaction 341: C2H3CO + H2O2 => C2H3CHO + HO2 - qf[345] = sc[7] * sc[38]; - qr[345] = 0.0; + // reaction 159: CH2 => CH2(S) + qf[173] = sc[21]; + qr[173] = 0.0; - // reaction 342: C2H3CHO + CH3 => C2H3CO + CH4 - qf[346] = sc[20] * sc[37]; - qr[346] = 0.0; + // reaction 160: CH2(S) + CH4 => 2 CH3 + qf[174] = sc[19] * sc[22]; + qr[174] = 0.0; - // reaction 343: C2H3CO + CH4 => C2H3CHO + CH3 - qf[347] = sc[19] * sc[38]; - qr[347] = 0.0; + // reaction 161: 2 CH3 => CH2(S) + CH4 + qf[175] = (sc[20] * sc[20]); + qr[175] = 0.0; - // reaction 344: C2H3 + C2H3CHO => C2H3CO + C2H4 - qf[348] = sc[26] * sc[37]; - qr[348] = 0.0; + // reaction 162: CH2(S) + O2 => CO + H + OH + qf[176] = sc[3] * sc[22]; + qr[176] = 0.0; - // reaction 345: C2H3CO + C2H4 => C2H3 + C2H3CHO - qf[349] = sc[25] * sc[38]; - qr[349] = 0.0; + // reaction 163: CH2(S) + H2 => CH3 + H + qf[177] = sc[1] * sc[22]; + qr[177] = 0.0; - // reaction 346: C2H3CHO + CH3O2 => C2H3CO + CH3O2H - qf[350] = sc[18] * sc[37]; - qr[350] = 0.0; + // reaction 164: CH3 + H => CH2(S) + H2 + qf[178] = sc[0] * sc[20]; + qr[178] = 0.0; - // reaction 347: C2H3CO + CH3O2H => C2H3CHO + CH3O2 - qf[351] = sc[17] * sc[38]; - qr[351] = 0.0; + // reaction 165: CH2(S) + H => CH2 + H + qf[179] = sc[0] * sc[22]; + qr[179] = 0.0; - // reaction 348: C2H3CO => C2H3 + CO - qf[352] = sc[38]; - qr[352] = 0.0; + // reaction 166: CH2 + H => CH2(S) + H + qf[180] = sc[0] * sc[21]; + qr[180] = 0.0; - // reaction 349: C2H3 + CO => C2H3CO - qf[353] = sc[8] * sc[26]; - qr[353] = 0.0; + // reaction 167: CH2(S) + O => CO + 2 H + qf[181] = sc[2] * sc[22]; + qr[181] = 0.0; - // reaction 350: C2H5CO => C2H5 + CO - qf[354] = sc[39]; - qr[354] = 0.0; + // reaction 168: CH2(S) + OH => CH2O + H + qf[182] = sc[4] * sc[22]; + qr[182] = 0.0; - // reaction 351: C2H5 + CO => C2H5CO - qf[355] = sc[8] * sc[24]; - qr[355] = 0.0; + // reaction 169: CH2O + H => CH2(S) + OH + qf[183] = sc[0] * sc[10]; + qr[183] = 0.0; - // reaction 352: IC3H7 => C3H6 + H - qf[356] = sc[40]; - qr[356] = 0.0; + // reaction 170: CH2(S) + CO2 => CH2O + CO + qf[184] = sc[9] * sc[22]; + qr[184] = 0.0; - // reaction 353: C3H6 + H => IC3H7 - qf[357] = sc[0] * sc[41]; - qr[357] = 0.0; + // reaction 171: CH2O + CO => CH2(S) + CO2 + qf[185] = sc[8] * sc[10]; + qr[185] = 0.0; - // reaction 354: H + IC3H7 => C2H5 + CH3 - qf[358] = sc[0] * sc[40]; - qr[358] = 0.0; + // reaction 173: CH2 + O2 => CH2O + O + qf[186] = sc[3] * sc[21]; + qr[186] = 0.0; - // reaction 355: C2H5 + CH3 => H + IC3H7 - qf[359] = sc[20] * sc[24]; - qr[359] = 0.0; + // reaction 174: CH2O + O => CH2 + O2 + qf[187] = sc[2] * sc[10]; + qr[187] = 0.0; - // reaction 356: IC3H7 + O2 => C3H6 + HO2 - qf[360] = sc[3] * sc[40]; - qr[360] = 0.0; + // reaction 175: CH2 + O2 => CO2 + 2 H + qf[188] = sc[3] * sc[21]; + qr[188] = 0.0; - // reaction 357: C3H6 + HO2 => IC3H7 + O2 - qf[361] = sc[6] * sc[41]; - qr[361] = 0.0; + // reaction 176: CH2 + O2 => CO + H + OH + qf[189] = sc[3] * sc[21]; + qr[189] = 0.0; - // reaction 358: IC3H7 + OH => C3H6 + H2O - qf[362] = sc[4] * sc[40]; - qr[362] = 0.0; + // reaction 177: CH2 + O => CO + 2 H + qf[190] = sc[2] * sc[21]; + qr[190] = 0.0; - // reaction 359: C3H6 + H2O => IC3H7 + OH - qf[363] = sc[5] * sc[41]; - qr[363] = 0.0; + // reaction 180: C2H6 + H => C2H5 + H2 + qf[191] = sc[0] * sc[23]; + qr[191] = 0.0; - // reaction 360: IC3H7 + O => CH3COCH3 + H - qf[364] = sc[2] * sc[40]; - qr[364] = 0.0; + // reaction 181: C2H5 + H2 => C2H6 + H + qf[192] = sc[1] * sc[24]; + qr[192] = 0.0; - // reaction 361: CH3COCH3 + H => IC3H7 + O - qf[365] = sc[0] * sc[35]; - qr[365] = 0.0; + // reaction 182: C2H6 + O => C2H5 + OH + qf[193] = sc[2] * sc[23]; + qr[193] = 0.0; - // reaction 362: IC3H7 + O => CH3 + CH3CHO - qf[366] = sc[2] * sc[40]; - qr[366] = 0.0; + // reaction 183: C2H5 + OH => C2H6 + O + qf[194] = sc[4] * sc[24]; + qr[194] = 0.0; - // reaction 363: CH3 + CH3CHO => IC3H7 + O - qf[367] = sc[20] * sc[28]; - qr[367] = 0.0; + // reaction 184: C2H6 + OH => C2H5 + H2O + qf[195] = sc[4] * sc[23]; + qr[195] = 0.0; - // reaction 364: C3H6 => C2H3 + CH3 - qf[368] = sc[41]; - qr[368] = 0.0; + // reaction 185: C2H5 + H2O => C2H6 + OH + qf[196] = sc[5] * sc[24]; + qr[196] = 0.0; - // reaction 365: C2H3 + CH3 => C3H6 - qf[369] = sc[20] * sc[26]; - qr[369] = 0.0; + // reaction 186: C2H6 + O2 => C2H5 + HO2 + qf[197] = sc[3] * sc[23]; + qr[197] = 0.0; - // reaction 366: C3H6 => C3H5-A + H - qf[370] = sc[41]; - qr[370] = 0.0; + // reaction 187: C2H5 + HO2 => C2H6 + O2 + qf[198] = sc[6] * sc[24]; + qr[198] = 0.0; - // reaction 367: C3H5-A + H => C3H6 - qf[371] = sc[0] * sc[42]; - qr[371] = 0.0; + // reaction 188: C2H6 + CH3 => C2H5 + CH4 + qf[199] = sc[20] * sc[23]; + qr[199] = 0.0; - // reaction 368: C3H6 => C3H5-S + H - qf[372] = sc[41]; - qr[372] = 0.0; + // reaction 189: C2H5 + CH4 => C2H6 + CH3 + qf[200] = sc[19] * sc[24]; + qr[200] = 0.0; - // reaction 369: C3H5-S + H => C3H6 - qf[373] = sc[0] * sc[43]; - qr[373] = 0.0; + // reaction 190: C2H6 + HO2 => C2H5 + H2O2 + qf[201] = sc[6] * sc[23]; + qr[201] = 0.0; - // reaction 370: C3H6 => C3H5-T + H - qf[374] = sc[41]; - qr[374] = 0.0; + // reaction 191: C2H5 + H2O2 => C2H6 + HO2 + qf[202] = sc[7] * sc[24]; + qr[202] = 0.0; - // reaction 371: C3H5-T + H => C3H6 - qf[375] = sc[0] * sc[44]; - qr[375] = 0.0; + // reaction 192: C2H6 + CH3O2 => C2H5 + CH3O2H + qf[203] = sc[18] * sc[23]; + qr[203] = 0.0; - // reaction 372: C3H6 + O => C2H5 + HCO - qf[376] = sc[2] * sc[41]; - qr[376] = 0.0; + // reaction 193: C2H5 + CH3O2H => C2H6 + CH3O2 + qf[204] = sc[17] * sc[24]; + qr[204] = 0.0; - // reaction 373: C2H5 + HCO => C3H6 + O - qf[377] = sc[11] * sc[24]; - qr[377] = 0.0; + // reaction 194: C2H6 + CH2(S) => C2H5 + CH3 + qf[205] = sc[22] * sc[23]; + qr[205] = 0.0; - // reaction 374: C3H6 + O => CH2CO + CH3 + H - qf[378] = sc[2] * sc[41]; - qr[378] = 0.0; + // reaction 195: C2H5 + CH3 => C2H6 + CH2(S) + qf[206] = sc[20] * sc[24]; + qr[206] = 0.0; - // reaction 375: C3H6 + O => CH3CHCO + 2 H - qf[379] = sc[2] * sc[41]; - qr[379] = 0.0; + // reaction 197: CH3O2 + H2 => CH3O2H + H + qf[207] = sc[1] * sc[18]; + qr[207] = 0.0; - // reaction 376: C3H6 + O => C3H5-A + OH - qf[380] = sc[2] * sc[41]; - qr[380] = 0.0; + // reaction 198: CH3O2H + H => CH3O2 + H2 + qf[208] = sc[0] * sc[17]; + qr[208] = 0.0; - // reaction 377: C3H5-A + OH => C3H6 + O - qf[381] = sc[4] * sc[42]; - qr[381] = 0.0; + // reaction 199: C2H3 + C2H5 => 2 C2H4 + qf[209] = sc[24] * sc[26]; + qr[209] = 0.0; - // reaction 378: C3H6 + O => C3H5-S + OH - qf[382] = sc[2] * sc[41]; - qr[382] = 0.0; + // reaction 200: 2 C2H4 => C2H3 + C2H5 + qf[210] = (sc[25] * sc[25]); + qr[210] = 0.0; - // reaction 379: C3H5-S + OH => C3H6 + O - qf[383] = sc[4] * sc[43]; - qr[383] = 0.0; + // reaction 201: C2H5 + CH3 => C2H4 + CH4 + qf[211] = sc[20] * sc[24]; + qr[211] = 0.0; - // reaction 380: C3H6 + O => C3H5-T + OH - qf[384] = sc[2] * sc[41]; - qr[384] = 0.0; + // reaction 202: C2H4 + CH4 => C2H5 + CH3 + qf[212] = sc[19] * sc[25]; + qr[212] = 0.0; - // reaction 381: C3H5-T + OH => C3H6 + O - qf[385] = sc[4] * sc[44]; - qr[385] = 0.0; + // reaction 203: C2H5 + H => 2 CH3 + qf[213] = sc[0] * sc[24]; + qr[213] = 0.0; - // reaction 382: C3H6 + OH => C3H5-A + H2O - qf[386] = sc[4] * sc[41]; - qr[386] = 0.0; + // reaction 204: 2 CH3 => C2H5 + H + qf[214] = (sc[20] * sc[20]); + qr[214] = 0.0; - // reaction 383: C3H5-A + H2O => C3H6 + OH - qf[387] = sc[5] * sc[42]; - qr[387] = 0.0; + // reaction 205: C2H5 + H => C2H4 + H2 + qf[215] = sc[0] * sc[24]; + qr[215] = 0.0; - // reaction 384: C3H6 + OH => C3H5-S + H2O - qf[388] = sc[4] * sc[41]; - qr[388] = 0.0; + // reaction 206: C2H4 + H2 => C2H5 + H + qf[216] = sc[1] * sc[25]; + qr[216] = 0.0; - // reaction 385: C3H5-S + H2O => C3H6 + OH - qf[389] = sc[5] * sc[43]; - qr[389] = 0.0; + // reaction 207: C2H5 + O => CH3CHO + H + qf[217] = sc[2] * sc[24]; + qr[217] = 0.0; - // reaction 386: C3H6 + OH => C3H5-T + H2O - qf[390] = sc[4] * sc[41]; - qr[390] = 0.0; + // reaction 208: CH3CHO + H => C2H5 + O + qf[218] = sc[0] * sc[28]; + qr[218] = 0.0; - // reaction 387: C3H5-T + H2O => C3H6 + OH - qf[391] = sc[5] * sc[44]; - qr[391] = 0.0; + // reaction 209: C2H5 + HO2 => C2H5O + OH + qf[219] = sc[6] * sc[24]; + qr[219] = 0.0; - // reaction 388: C3H6 + HO2 => C3H5-A + H2O2 - qf[392] = sc[6] * sc[41]; - qr[392] = 0.0; + // reaction 210: C2H5O + OH => C2H5 + HO2 + qf[220] = sc[4] * sc[32]; + qr[220] = 0.0; - // reaction 389: C3H5-A + H2O2 => C3H6 + HO2 - qf[393] = sc[7] * sc[42]; - qr[393] = 0.0; + // reaction 211: C2H5 + CH3O2 => C2H5O + CH3O + qf[221] = sc[18] * sc[24]; + qr[221] = 0.0; - // reaction 390: C3H6 + HO2 => C3H5-S + H2O2 - qf[394] = sc[6] * sc[41]; - qr[394] = 0.0; + // reaction 212: C2H5O + CH3O => C2H5 + CH3O2 + qf[222] = sc[16] * sc[32]; + qr[222] = 0.0; - // reaction 391: C3H5-S + H2O2 => C3H6 + HO2 - qf[395] = sc[7] * sc[43]; - qr[395] = 0.0; + // reaction 213: C2H5O + O2 => CH3CHO + HO2 + qf[223] = sc[3] * sc[32]; + qr[223] = 0.0; - // reaction 392: C3H6 + HO2 => C3H5-T + H2O2 - qf[396] = sc[6] * sc[41]; - qr[396] = 0.0; + // reaction 214: CH3CHO + HO2 => C2H5O + O2 + qf[224] = sc[6] * sc[28]; + qr[224] = 0.0; - // reaction 393: C3H5-T + H2O2 => C3H6 + HO2 - qf[397] = sc[7] * sc[44]; - qr[397] = 0.0; + // reaction 215: C2H5O => CH2O + CH3 + qf[225] = sc[32]; + qr[225] = 0.0; - // reaction 394: C3H6 + H => C3H5-A + H2 - qf[398] = sc[0] * sc[41]; - qr[398] = 0.0; + // reaction 216: CH2O + CH3 => C2H5O + qf[226] = sc[10] * sc[20]; + qr[226] = 0.0; - // reaction 395: C3H5-A + H2 => C3H6 + H - qf[399] = sc[1] * sc[42]; - qr[399] = 0.0; + // reaction 217: C2H5O => CH3CHO + H + qf[227] = sc[32]; + qr[227] = 0.0; - // reaction 396: C3H6 + H => C3H5-S + H2 - qf[400] = sc[0] * sc[41]; - qr[400] = 0.0; + // reaction 218: CH3CHO + H => C2H5O + qf[228] = sc[0] * sc[28]; + qr[228] = 0.0; - // reaction 397: C3H5-S + H2 => C3H6 + H - qf[401] = sc[1] * sc[43]; - qr[401] = 0.0; + // reaction 219: C2H5O2 => C2H5 + O2 + qf[229] = sc[33]; + qr[229] = 0.0; - // reaction 398: C3H6 + H => C3H5-T + H2 - qf[402] = sc[0] * sc[41]; - qr[402] = 0.0; + // reaction 220: C2H5 + O2 => C2H5O2 + qf[230] = sc[3] * sc[24]; + qr[230] = 0.0; - // reaction 399: C3H5-T + H2 => C3H6 + H - qf[403] = sc[1] * sc[44]; - qr[403] = 0.0; + // reaction 221: C2H5 + O2 => C2H4 + HO2 + qf[231] = sc[3] * sc[24]; + qr[231] = 0.0; - // reaction 400: C3H6 + H => C2H4 + CH3 - qf[404] = sc[0] * sc[41]; - qr[404] = 0.0; + // reaction 222: C2H4 + HO2 => C2H5 + O2 + qf[232] = sc[6] * sc[25]; + qr[232] = 0.0; - // reaction 401: C2H4 + CH3 => C3H6 + H - qf[405] = sc[20] * sc[25]; - qr[405] = 0.0; + // reaction 223: C2H5 + O2 => C2H4 + HO2 + qf[233] = sc[3] * sc[24]; + qr[233] = 0.0; - // reaction 402: C3H6 + O2 => C3H5-A + HO2 - qf[406] = sc[3] * sc[41]; - qr[406] = 0.0; + // reaction 224: C2H4 + HO2 => C2H5 + O2 + qf[234] = sc[6] * sc[25]; + qr[234] = 0.0; - // reaction 403: C3H5-A + HO2 => C3H6 + O2 - qf[407] = sc[6] * sc[42]; - qr[407] = 0.0; + // reaction 225: C2H5 + O2 => CH3CHO + OH + qf[235] = sc[3] * sc[24]; + qr[235] = 0.0; - // reaction 404: C3H6 + O2 => C3H5-S + HO2 - qf[408] = sc[3] * sc[41]; - qr[408] = 0.0; + // reaction 226: CH3CHO + OH => C2H5 + O2 + qf[236] = sc[4] * sc[28]; + qr[236] = 0.0; - // reaction 405: C3H5-S + HO2 => C3H6 + O2 - qf[409] = sc[6] * sc[43]; - qr[409] = 0.0; + // reaction 227: C2H5O2 => CH3CHO + OH + qf[237] = sc[33]; + qr[237] = 0.0; - // reaction 406: C3H6 + O2 => C3H5-T + HO2 - qf[410] = sc[3] * sc[41]; - qr[410] = 0.0; + // reaction 228: CH3CHO + OH => C2H5O2 + qf[238] = sc[4] * sc[28]; + qr[238] = 0.0; - // reaction 407: C3H5-T + HO2 => C3H6 + O2 - qf[411] = sc[6] * sc[44]; - qr[411] = 0.0; + // reaction 229: C2H5O2 => C2H4 + HO2 + qf[239] = sc[33]; + qr[239] = 0.0; - // reaction 408: C3H6 + CH3 => C3H5-A + CH4 - qf[412] = sc[20] * sc[41]; - qr[412] = 0.0; + // reaction 230: C2H4 + HO2 => C2H5O2 + qf[240] = sc[6] * sc[25]; + qr[240] = 0.0; - // reaction 409: C3H5-A + CH4 => C3H6 + CH3 - qf[413] = sc[19] * sc[42]; - qr[413] = 0.0; + // reaction 231: C2H3O1-2 => CH3CO + qf[241] = sc[34]; + qr[241] = 0.0; - // reaction 410: C3H6 + CH3 => C3H5-S + CH4 - qf[414] = sc[20] * sc[41]; - qr[414] = 0.0; + // reaction 232: CH3CO => C2H3O1-2 + qf[242] = sc[29]; + qr[242] = 0.0; - // reaction 411: C3H5-S + CH4 => C3H6 + CH3 - qf[415] = sc[19] * sc[43]; - qr[415] = 0.0; + // reaction 233: CH3CHO => CH3 + HCO + qf[243] = sc[28]; + qr[243] = 0.0; - // reaction 412: C3H6 + CH3 => C3H5-T + CH4 - qf[416] = sc[20] * sc[41]; - qr[416] = 0.0; + // reaction 234: CH3 + HCO => CH3CHO + qf[244] = sc[11] * sc[20]; + qr[244] = 0.0; - // reaction 413: C3H5-T + CH4 => C3H6 + CH3 - qf[417] = sc[19] * sc[44]; - qr[417] = 0.0; + // reaction 235: CH3CHO + H => CH3CO + H2 + qf[245] = sc[0] * sc[28]; + qr[245] = 0.0; - // reaction 414: C2H5 + C3H6 => C2H6 + C3H5-A - qf[418] = sc[24] * sc[41]; - qr[418] = 0.0; + // reaction 236: CH3CO + H2 => CH3CHO + H + qf[246] = sc[1] * sc[29]; + qr[246] = 0.0; - // reaction 415: C2H6 + C3H5-A => C2H5 + C3H6 - qf[419] = sc[23] * sc[42]; - qr[419] = 0.0; + // reaction 237: CH3CHO + O => CH3CO + OH + qf[247] = sc[2] * sc[28]; + qr[247] = 0.0; - // reaction 416: C3H6 + CH3O2 => C3H5-A + CH3O2H - qf[420] = sc[18] * sc[41]; - qr[420] = 0.0; + // reaction 238: CH3CO + OH => CH3CHO + O + qf[248] = sc[4] * sc[29]; + qr[248] = 0.0; - // reaction 417: C3H5-A + CH3O2H => C3H6 + CH3O2 - qf[421] = sc[17] * sc[42]; - qr[421] = 0.0; + // reaction 239: CH3CHO + OH => CH3CO + H2O + qf[249] = sc[4] * sc[28]; + qr[249] = 0.0; - // reaction 418: C3H5-A => C2H2 + CH3 - qf[422] = sc[42]; - qr[422] = 0.0; + // reaction 240: CH3CO + H2O => CH3CHO + OH + qf[250] = sc[5] * sc[29]; + qr[250] = 0.0; - // reaction 419: C2H2 + CH3 => C3H5-A - qf[423] = sc[20] * sc[27]; - qr[423] = 0.0; + // reaction 241: CH3CHO + O2 => CH3CO + HO2 + qf[251] = sc[3] * sc[28]; + qr[251] = 0.0; - // reaction 420: C3H5-A => C3H4-A + H - qf[424] = sc[42]; - qr[424] = 0.0; + // reaction 242: CH3CO + HO2 => CH3CHO + O2 + qf[252] = sc[6] * sc[29]; + qr[252] = 0.0; - // reaction 421: C3H4-A + H => C3H5-A - qf[425] = sc[0] * sc[46]; - qr[425] = 0.0; + // reaction 243: CH3 + CH3CHO => CH3CO + CH4 + qf[253] = sc[20] * sc[28]; + qr[253] = 0.0; - // reaction 422: C3H5-A + HO2 => C3H5O + OH - qf[426] = sc[6] * sc[42]; - qr[426] = 0.0; + // reaction 244: CH3CO + CH4 => CH3 + CH3CHO + qf[254] = sc[19] * sc[29]; + qr[254] = 0.0; - // reaction 423: C3H5O + OH => C3H5-A + HO2 - qf[427] = sc[4] * sc[49]; - qr[427] = 0.0; + // reaction 245: CH3CHO + HO2 => CH3CO + H2O2 + qf[255] = sc[6] * sc[28]; + qr[255] = 0.0; - // reaction 424: C3H5-A + CH3O2 => C3H5O + CH3O - qf[428] = sc[18] * sc[42]; - qr[428] = 0.0; + // reaction 246: CH3CO + H2O2 => CH3CHO + HO2 + qf[256] = sc[7] * sc[29]; + qr[256] = 0.0; - // reaction 425: C3H5O + CH3O => C3H5-A + CH3O2 - qf[429] = sc[16] * sc[49]; - qr[429] = 0.0; + // reaction 247: CH3CHO + CH3O2 => CH3CO + CH3O2H + qf[257] = sc[18] * sc[28]; + qr[257] = 0.0; - // reaction 426: C3H5-A + H => C3H4-A + H2 - qf[430] = sc[0] * sc[42]; - qr[430] = 0.0; + // reaction 248: CH3CO + CH3O2H => CH3CHO + CH3O2 + qf[258] = sc[17] * sc[29]; + qr[258] = 0.0; - // reaction 427: C3H4-A + H2 => C3H5-A + H - qf[431] = sc[1] * sc[46]; - qr[431] = 0.0; + // reaction 250: CH3CO + H => CH2CO + H2 + qf[259] = sc[0] * sc[29]; + qr[259] = 0.0; - // reaction 428: C3H5-A + CH3 => C3H4-A + CH4 - qf[432] = sc[20] * sc[42]; - qr[432] = 0.0; + // reaction 251: CH2CO + H2 => CH3CO + H + qf[260] = sc[1] * sc[30]; + qr[260] = 0.0; - // reaction 429: C3H4-A + CH4 => C3H5-A + CH3 - qf[433] = sc[19] * sc[46]; - qr[433] = 0.0; + // reaction 252: CH3CO + O => CH2CO + OH + qf[261] = sc[2] * sc[29]; + qr[261] = 0.0; - // reaction 430: C2H5 + C3H5-A => C2H6 + C3H4-A - qf[434] = sc[24] * sc[42]; - qr[434] = 0.0; + // reaction 253: CH2CO + OH => CH3CO + O + qf[262] = sc[4] * sc[30]; + qr[262] = 0.0; - // reaction 431: C2H6 + C3H4-A => C2H5 + C3H5-A - qf[435] = sc[23] * sc[46]; - qr[435] = 0.0; + // reaction 254: CH3 + CH3CO => CH2CO + CH4 + qf[263] = sc[20] * sc[29]; + qr[263] = 0.0; - // reaction 432: C2H5 + C3H5-A => C2H4 + C3H6 - qf[436] = sc[24] * sc[42]; - qr[436] = 0.0; + // reaction 255: CH2CO + CH4 => CH3 + CH3CO + qf[264] = sc[19] * sc[30]; + qr[264] = 0.0; - // reaction 433: C2H4 + C3H6 => C2H5 + C3H5-A - qf[437] = sc[25] * sc[41]; - qr[437] = 0.0; + // reaction 257: CH2CO + H => CH3 + CO + qf[265] = sc[0] * sc[30]; + qr[265] = 0.0; - // reaction 434: C2H3 + C3H5-A => C2H4 + C3H4-A - qf[438] = sc[26] * sc[42]; - qr[438] = 0.0; + // reaction 258: CH3 + CO => CH2CO + H + qf[266] = sc[8] * sc[20]; + qr[266] = 0.0; - // reaction 435: C2H4 + C3H4-A => C2H3 + C3H5-A - qf[439] = sc[25] * sc[46]; - qr[439] = 0.0; + // reaction 259: CH2CO + H => H2 + HCCO + qf[267] = sc[0] * sc[30]; + qr[267] = 0.0; - // reaction 436: C3H4-A + C3H6 => 2 C3H5-A - qf[440] = sc[41] * sc[46]; - qr[440] = 0.0; + // reaction 260: H2 + HCCO => CH2CO + H + qf[268] = sc[1] * sc[31]; + qr[268] = 0.0; - // reaction 437: 2 C3H5-A => C3H4-A + C3H6 - qf[441] = (sc[42] * sc[42]); - qr[441] = 0.0; + // reaction 261: CH2CO + O => CH2 + CO2 + qf[269] = sc[2] * sc[30]; + qr[269] = 0.0; - // reaction 438: C3H5-A + O2 => C3H4-A + HO2 - qf[442] = sc[3] * sc[42]; - qr[442] = 0.0; + // reaction 262: CH2 + CO2 => CH2CO + O + qf[270] = sc[9] * sc[21]; + qr[270] = 0.0; - // reaction 439: C3H4-A + HO2 => C3H5-A + O2 - qf[443] = sc[6] * sc[46]; - qr[443] = 0.0; + // reaction 263: CH2CO + O => HCCO + OH + qf[271] = sc[2] * sc[30]; + qr[271] = 0.0; - // reaction 440: C3H5-A + O2 => C2H3CHO + OH - qf[444] = sc[3] * sc[42]; - qr[444] = 0.0; + // reaction 264: HCCO + OH => CH2CO + O + qf[272] = sc[4] * sc[31]; + qr[272] = 0.0; - // reaction 441: C2H3CHO + OH => C3H5-A + O2 - qf[445] = sc[4] * sc[37]; - qr[445] = 0.0; + // reaction 265: CH2CO + OH => H2O + HCCO + qf[273] = sc[4] * sc[30]; + qr[273] = 0.0; - // reaction 442: C3H5-A + O2 => C2H2 + CH2O + OH - qf[446] = sc[3] * sc[42]; - qr[446] = 0.0; + // reaction 266: H2O + HCCO => CH2CO + OH + qf[274] = sc[5] * sc[31]; + qr[274] = 0.0; - // reaction 443: C3H5-S => C2H2 + CH3 - qf[447] = sc[43]; - qr[447] = 0.0; + // reaction 267: CH2CO + OH => CH2OH + CO + qf[275] = sc[4] * sc[30]; + qr[275] = 0.0; - // reaction 444: C2H2 + CH3 => C3H5-S - qf[448] = sc[20] * sc[27]; - qr[448] = 0.0; + // reaction 268: CH2OH + CO => CH2CO + OH + qf[276] = sc[8] * sc[15]; + qr[276] = 0.0; - // reaction 445: C3H5-S => C3H4-P + H - qf[449] = sc[43]; - qr[449] = 0.0; + // reaction 269: CH2(S) + CH2CO => C2H4 + CO + qf[277] = sc[22] * sc[30]; + qr[277] = 0.0; - // reaction 446: C3H4-P + H => C3H5-S - qf[450] = sc[0] * sc[45]; - qr[450] = 0.0; + // reaction 270: C2H4 + CO => CH2(S) + CH2CO + qf[278] = sc[8] * sc[25]; + qr[278] = 0.0; - // reaction 447: C3H5-S + O2 => CH3CHO + HCO - qf[451] = sc[3] * sc[43]; - qr[451] = 0.0; + // reaction 271: HCCO + OH => 2 CO + H2 + qf[279] = sc[4] * sc[31]; + qr[279] = 0.0; - // reaction 448: CH3CHO + HCO => C3H5-S + O2 - qf[452] = sc[11] * sc[28]; - qr[452] = 0.0; + // reaction 272: H + HCCO => CH2(S) + CO + qf[280] = sc[0] * sc[31]; + qr[280] = 0.0; - // reaction 449: C3H5-S + H => C3H4-A + H2 - qf[453] = sc[0] * sc[43]; - qr[453] = 0.0; + // reaction 273: CH2(S) + CO => H + HCCO + qf[281] = sc[8] * sc[22]; + qr[281] = 0.0; - // reaction 450: C3H4-A + H2 => C3H5-S + H - qf[454] = sc[1] * sc[46]; - qr[454] = 0.0; + // reaction 274: HCCO + O => 2 CO + H + qf[282] = sc[2] * sc[31]; + qr[282] = 0.0; - // reaction 451: C3H5-S + CH3 => C3H4-A + CH4 - qf[455] = sc[20] * sc[43]; - qr[455] = 0.0; + // reaction 275: HCCO + O2 => 2 CO + OH + qf[283] = sc[3] * sc[31]; + qr[283] = 0.0; - // reaction 452: C3H4-A + CH4 => C3H5-S + CH3 - qf[456] = sc[19] * sc[46]; - qr[456] = 0.0; + // reaction 278: C2H4 + H => C2H3 + H2 + qf[284] = sc[0] * sc[25]; + qr[284] = 0.0; - // reaction 453: C3H5-T => C2H2 + CH3 - qf[457] = sc[44]; - qr[457] = 0.0; + // reaction 279: C2H3 + H2 => C2H4 + H + qf[285] = sc[1] * sc[26]; + qr[285] = 0.0; - // reaction 454: C2H2 + CH3 => C3H5-T - qf[458] = sc[20] * sc[27]; - qr[458] = 0.0; + // reaction 280: C2H4 + O => CH3 + HCO + qf[286] = sc[2] * sc[25]; + qr[286] = 0.0; - // reaction 455: C3H5-T => C3H4-A + H - qf[459] = sc[44]; - qr[459] = 0.0; + // reaction 281: CH3 + HCO => C2H4 + O + qf[287] = sc[11] * sc[20]; + qr[287] = 0.0; - // reaction 456: C3H4-A + H => C3H5-T - qf[460] = sc[0] * sc[46]; - qr[460] = 0.0; + // reaction 282: C2H4 + OH => C2H3 + H2O + qf[288] = sc[4] * sc[25]; + qr[288] = 0.0; - // reaction 457: C3H5-T => C3H4-P + H - qf[461] = sc[44]; - qr[461] = 0.0; + // reaction 283: C2H3 + H2O => C2H4 + OH + qf[289] = sc[5] * sc[26]; + qr[289] = 0.0; - // reaction 458: C3H4-P + H => C3H5-T - qf[462] = sc[0] * sc[45]; - qr[462] = 0.0; + // reaction 284: C2H4 + CH3 => C2H3 + CH4 + qf[290] = sc[20] * sc[25]; + qr[290] = 0.0; - // reaction 459: C3H5-T + O2 => C3H4-A + HO2 - qf[463] = sc[3] * sc[44]; - qr[463] = 0.0; + // reaction 285: C2H3 + CH4 => C2H4 + CH3 + qf[291] = sc[19] * sc[26]; + qr[291] = 0.0; - // reaction 460: C3H4-A + HO2 => C3H5-T + O2 - qf[464] = sc[6] * sc[46]; - qr[464] = 0.0; + // reaction 286: C2H4 + O2 => C2H3 + HO2 + qf[292] = sc[3] * sc[25]; + qr[292] = 0.0; - // reaction 461: C3H5-T + O2 => CH3COCH2 + O - qf[465] = sc[3] * sc[44]; - qr[465] = 0.0; + // reaction 287: C2H3 + HO2 => C2H4 + O2 + qf[293] = sc[6] * sc[26]; + qr[293] = 0.0; - // reaction 462: CH3COCH2 + O => C3H5-T + O2 - qf[466] = sc[2] * sc[36]; - qr[466] = 0.0; + // reaction 288: C2H4 + CH3O2 => C2H3 + CH3O2H + qf[294] = sc[18] * sc[25]; + qr[294] = 0.0; - // reaction 463: C3H5-T + O2 => CH2O + CH3CO - qf[467] = sc[3] * sc[44]; - qr[467] = 0.0; + // reaction 289: C2H3 + CH3O2H => C2H4 + CH3O2 + qf[295] = sc[17] * sc[26]; + qr[295] = 0.0; - // reaction 464: CH2O + CH3CO => C3H5-T + O2 - qf[468] = sc[10] * sc[29]; - qr[468] = 0.0; + // reaction 290: CH2(S) + CH3 => C2H4 + H + qf[296] = sc[20] * sc[22]; + qr[296] = 0.0; - // reaction 465: C3H5-T + H => C3H4-P + H2 - qf[469] = sc[0] * sc[44]; - qr[469] = 0.0; + // reaction 291: C2H4 + H => CH2(S) + CH3 + qf[297] = sc[0] * sc[25]; + qr[297] = 0.0; - // reaction 466: C3H4-P + H2 => C3H5-T + H - qf[470] = sc[1] * sc[45]; - qr[470] = 0.0; + // reaction 293: C2H3 + O2 => C2H2 + HO2 + qf[298] = sc[3] * sc[26]; + qr[298] = 0.0; - // reaction 467: C3H5-T + CH3 => C3H4-P + CH4 - qf[471] = sc[20] * sc[44]; - qr[471] = 0.0; + // reaction 294: C2H2 + HO2 => C2H3 + O2 + qf[299] = sc[6] * sc[27]; + qr[299] = 0.0; - // reaction 468: C3H4-P + CH4 => C3H5-T + CH3 - qf[472] = sc[19] * sc[45]; - qr[472] = 0.0; + // reaction 295: C2H3 + O2 => CH2O + HCO + qf[300] = sc[3] * sc[26]; + qr[300] = 0.0; - // reaction 471: C3H4-A => C3H4-P - qf[473] = sc[46]; - qr[473] = 0.0; + // reaction 296: CH2O + HCO => C2H3 + O2 + qf[301] = sc[10] * sc[11]; + qr[301] = 0.0; - // reaction 472: C3H4-P => C3H4-A - qf[474] = sc[45]; - qr[474] = 0.0; + // reaction 297: C2H3 + CH3 => C2H2 + CH4 + qf[302] = sc[20] * sc[26]; + qr[302] = 0.0; - // reaction 473: C3H4-A + O2 => C3H3 + HO2 - qf[475] = sc[3] * sc[46]; - qr[475] = 0.0; + // reaction 298: C2H2 + CH4 => C2H3 + CH3 + qf[303] = sc[19] * sc[27]; + qr[303] = 0.0; - // reaction 474: C3H3 + HO2 => C3H4-A + O2 - qf[476] = sc[6] * sc[47]; - qr[476] = 0.0; + // reaction 299: C2H3 + H => C2H2 + H2 + qf[304] = sc[0] * sc[26]; + qr[304] = 0.0; - // reaction 475: C3H4-A + HO2 => CH2 + CH2CO + OH - qf[477] = sc[6] * sc[46]; - qr[477] = 0.0; + // reaction 300: C2H2 + H2 => C2H3 + H + qf[305] = sc[1] * sc[27]; + qr[305] = 0.0; - // reaction 476: CH2 + CH2CO + OH => C3H4-A + HO2 - qf[478] = sc[4] * sc[21] * sc[30]; - qr[478] = 0.0; + // reaction 301: C2H3 + OH => C2H2 + H2O + qf[306] = sc[4] * sc[26]; + qr[306] = 0.0; - // reaction 477: C3H4-A + OH => CH2CO + CH3 - qf[479] = sc[4] * sc[46]; - qr[479] = 0.0; + // reaction 302: C2H2 + H2O => C2H3 + OH + qf[307] = sc[5] * sc[27]; + qr[307] = 0.0; - // reaction 478: CH2CO + CH3 => C3H4-A + OH - qf[480] = sc[20] * sc[30]; - qr[480] = 0.0; + // reaction 303: C2H2 + O2 => HCCO + OH + qf[308] = sc[3] * sc[27]; + qr[308] = 0.0; - // reaction 479: C3H4-A + OH => C3H3 + H2O - qf[481] = sc[4] * sc[46]; - qr[481] = 0.0; + // reaction 304: HCCO + OH => C2H2 + O2 + qf[309] = sc[4] * sc[31]; + qr[309] = 0.0; - // reaction 480: C3H3 + H2O => C3H4-A + OH - qf[482] = sc[5] * sc[47]; - qr[482] = 0.0; + // reaction 305: C2H2 + O => CH2 + CO + qf[310] = sc[2] * sc[27]; + qr[310] = 0.0; - // reaction 481: C3H4-A + O => C2H4 + CO - qf[483] = sc[2] * sc[46]; - qr[483] = 0.0; + // reaction 306: CH2 + CO => C2H2 + O + qf[311] = sc[8] * sc[21]; + qr[311] = 0.0; - // reaction 482: C2H4 + CO => C3H4-A + O - qf[484] = sc[8] * sc[25]; - qr[484] = 0.0; + // reaction 307: C2H2 + O => H + HCCO + qf[312] = sc[2] * sc[27]; + qr[312] = 0.0; - // reaction 483: C3H4-A + O => C2H2 + CH2O - qf[485] = sc[2] * sc[46]; - qr[485] = 0.0; + // reaction 308: H + HCCO => C2H2 + O + qf[313] = sc[0] * sc[31]; + qr[313] = 0.0; - // reaction 484: C2H2 + CH2O => C3H4-A + O - qf[486] = sc[10] * sc[27]; - qr[486] = 0.0; + // reaction 309: C2H2 + OH => CH2CO + H + qf[314] = sc[4] * sc[27]; + qr[314] = 0.0; - // reaction 485: C3H4-A + H => C3H3 + H2 - qf[487] = sc[0] * sc[46]; - qr[487] = 0.0; + // reaction 310: CH2CO + H => C2H2 + OH + qf[315] = sc[0] * sc[30]; + qr[315] = 0.0; - // reaction 486: C3H3 + H2 => C3H4-A + H - qf[488] = sc[1] * sc[47]; - qr[488] = 0.0; + // reaction 311: C2H2 + OH => CH3 + CO + qf[316] = sc[4] * sc[27]; + qr[316] = 0.0; - // reaction 487: C3H4-A + CH3 => C3H3 + CH4 - qf[489] = sc[20] * sc[46]; - qr[489] = 0.0; + // reaction 312: CH3 + CO => C2H2 + OH + qf[317] = sc[8] * sc[20]; + qr[317] = 0.0; - // reaction 488: C3H3 + CH4 => C3H4-A + CH3 - qf[490] = sc[19] * sc[47]; - qr[490] = 0.0; + // reaction 314: CH3COCH3 + OH => CH3COCH2 + H2O + qf[318] = sc[4] * sc[35]; + qr[318] = 0.0; - // reaction 489: C3H4-A + C3H5-A => C3H3 + C3H6 - qf[491] = sc[42] * sc[46]; - qr[491] = 0.0; + // reaction 315: CH3COCH2 + H2O => CH3COCH3 + OH + qf[319] = sc[5] * sc[36]; + qr[319] = 0.0; - // reaction 490: C3H3 + C3H6 => C3H4-A + C3H5-A - qf[492] = sc[41] * sc[47]; - qr[492] = 0.0; + // reaction 316: CH3COCH3 + H => CH3COCH2 + H2 + qf[320] = sc[0] * sc[35]; + qr[320] = 0.0; - // reaction 493: C3H4-P + O2 => CH2 + HCCO + OH - qf[493] = sc[3] * sc[45]; - qr[493] = 0.0; + // reaction 317: CH3COCH2 + H2 => CH3COCH3 + H + qf[321] = sc[1] * sc[36]; + qr[321] = 0.0; - // reaction 494: CH2 + HCCO + OH => C3H4-P + O2 - qf[494] = sc[4] * sc[21] * sc[31]; - qr[494] = 0.0; + // reaction 318: CH3COCH3 + O => CH3COCH2 + OH + qf[322] = sc[2] * sc[35]; + qr[322] = 0.0; - // reaction 495: C3H4-P + O2 => C3H3 + HO2 - qf[495] = sc[3] * sc[45]; - qr[495] = 0.0; + // reaction 319: CH3COCH2 + OH => CH3COCH3 + O + qf[323] = sc[4] * sc[36]; + qr[323] = 0.0; - // reaction 496: C3H3 + HO2 => C3H4-P + O2 - qf[496] = sc[6] * sc[47]; - qr[496] = 0.0; + // reaction 320: CH3 + CH3COCH3 => CH3COCH2 + CH4 + qf[324] = sc[20] * sc[35]; + qr[324] = 0.0; - // reaction 497: C3H4-P + HO2 => C2H4 + CO + OH - qf[497] = sc[6] * sc[45]; - qr[497] = 0.0; + // reaction 321: CH3COCH2 + CH4 => CH3 + CH3COCH3 + qf[325] = sc[19] * sc[36]; + qr[325] = 0.0; - // reaction 498: C2H4 + CO + OH => C3H4-P + HO2 - qf[498] = sc[4] * sc[8] * sc[25]; - qr[498] = 0.0; + // reaction 322: CH3COCH3 + O2 => CH3COCH2 + HO2 + qf[326] = sc[3] * sc[35]; + qr[326] = 0.0; - // reaction 499: C3H4-P + OH => C3H3 + H2O - qf[499] = sc[4] * sc[45]; - qr[499] = 0.0; + // reaction 323: CH3COCH2 + HO2 => CH3COCH3 + O2 + qf[327] = sc[6] * sc[36]; + qr[327] = 0.0; - // reaction 500: C3H3 + H2O => C3H4-P + OH - qf[500] = sc[5] * sc[47]; - qr[500] = 0.0; + // reaction 324: CH3COCH3 + HO2 => CH3COCH2 + H2O2 + qf[328] = sc[6] * sc[35]; + qr[328] = 0.0; - // reaction 501: C3H4-P + OH => CH2CO + CH3 - qf[501] = sc[4] * sc[45]; - qr[501] = 0.0; + // reaction 325: CH3COCH2 + H2O2 => CH3COCH3 + HO2 + qf[329] = sc[7] * sc[36]; + qr[329] = 0.0; - // reaction 502: CH2CO + CH3 => C3H4-P + OH - qf[502] = sc[20] * sc[30]; - qr[502] = 0.0; + // reaction 326: CH3COCH3 + CH3O2 => CH3COCH2 + CH3O2H + qf[330] = sc[18] * sc[35]; + qr[330] = 0.0; - // reaction 503: C3H4-P + O => C2H3 + HCO - qf[503] = sc[2] * sc[45]; - qr[503] = 0.0; + // reaction 327: CH3COCH2 + CH3O2H => CH3COCH3 + CH3O2 + qf[331] = sc[17] * sc[36]; + qr[331] = 0.0; - // reaction 504: C2H3 + HCO => C3H4-P + O - qf[504] = sc[11] * sc[26]; - qr[504] = 0.0; + // reaction 328: CH3COCH2 => CH2CO + CH3 + qf[332] = sc[36]; + qr[332] = 0.0; - // reaction 505: C3H4-P + O => CH3 + HCCO - qf[505] = sc[2] * sc[45]; - qr[505] = 0.0; + // reaction 329: CH2CO + CH3 => CH3COCH2 + qf[333] = sc[20] * sc[30]; + qr[333] = 0.0; - // reaction 506: CH3 + HCCO => C3H4-P + O - qf[506] = sc[20] * sc[31]; - qr[506] = 0.0; + // reaction 330: C2H3CHO => C2H3 + HCO + qf[334] = sc[37]; + qr[334] = 0.0; - // reaction 507: C3H4-P + O => CH2 + H + HCCO - qf[507] = sc[2] * sc[45]; - qr[507] = 0.0; + // reaction 331: C2H3 + HCO => C2H3CHO + qf[335] = sc[11] * sc[26]; + qr[335] = 0.0; - // reaction 508: CH2 + H + HCCO => C3H4-P + O - qf[508] = sc[0] * sc[21] * sc[31]; - qr[508] = 0.0; + // reaction 332: C2H3CHO + H => C2H3CO + H2 + qf[336] = sc[0] * sc[37]; + qr[336] = 0.0; - // reaction 509: C3H4-P + O => C3H3 + OH - qf[509] = sc[2] * sc[45]; - qr[509] = 0.0; + // reaction 333: C2H3CO + H2 => C2H3CHO + H + qf[337] = sc[1] * sc[38]; + qr[337] = 0.0; - // reaction 510: C3H3 + OH => C3H4-P + O - qf[510] = sc[4] * sc[47]; - qr[510] = 0.0; + // reaction 334: C2H3CHO + O => C2H3CO + OH + qf[338] = sc[2] * sc[37]; + qr[338] = 0.0; - // reaction 511: C3H4-P + H => C3H3 + H2 - qf[511] = sc[0] * sc[45]; - qr[511] = 0.0; + // reaction 335: C2H3CO + OH => C2H3CHO + O + qf[339] = sc[4] * sc[38]; + qr[339] = 0.0; - // reaction 512: C3H3 + H2 => C3H4-P + H - qf[512] = sc[1] * sc[47]; - qr[512] = 0.0; - - // reaction 513: C3H4-P + CH3 => C3H3 + CH4 - qf[513] = sc[20] * sc[45]; - qr[513] = 0.0; + // reaction 336: C2H3CHO + OH => C2H3CO + H2O + qf[340] = sc[4] * sc[37]; + qr[340] = 0.0; - // reaction 514: C3H3 + CH4 => C3H4-P + CH3 - qf[514] = sc[19] * sc[47]; - qr[514] = 0.0; + // reaction 337: C2H3CO + H2O => C2H3CHO + OH + qf[341] = sc[5] * sc[38]; + qr[341] = 0.0; - // reaction 515: C2H3 + C3H4-P => C2H4 + C3H3 - qf[515] = sc[26] * sc[45]; - qr[515] = 0.0; + // reaction 338: C2H3CHO + O2 => C2H3CO + HO2 + qf[342] = sc[3] * sc[37]; + qr[342] = 0.0; - // reaction 516: C2H4 + C3H3 => C2H3 + C3H4-P - qf[516] = sc[25] * sc[47]; - qr[516] = 0.0; + // reaction 339: C2H3CO + HO2 => C2H3CHO + O2 + qf[343] = sc[6] * sc[38]; + qr[343] = 0.0; - // reaction 517: C3H4-P + C3H5-A => C3H3 + C3H6 - qf[517] = sc[42] * sc[45]; - qr[517] = 0.0; + // reaction 340: C2H3CHO + HO2 => C2H3CO + H2O2 + qf[344] = sc[6] * sc[37]; + qr[344] = 0.0; - // reaction 518: C3H3 + C3H6 => C3H4-P + C3H5-A - qf[518] = sc[41] * sc[47]; - qr[518] = 0.0; + // reaction 341: C2H3CO + H2O2 => C2H3CHO + HO2 + qf[345] = sc[7] * sc[38]; + qr[345] = 0.0; - // reaction 519: C3H3 + OH => C3H2 + H2O - qf[519] = sc[4] * sc[47]; - qr[519] = 0.0; + // reaction 342: C2H3CHO + CH3 => C2H3CO + CH4 + qf[346] = sc[20] * sc[37]; + qr[346] = 0.0; - // reaction 520: C3H2 + H2O => C3H3 + OH - qf[520] = sc[5] * sc[48]; - qr[520] = 0.0; + // reaction 343: C2H3CO + CH4 => C2H3CHO + CH3 + qf[347] = sc[19] * sc[38]; + qr[347] = 0.0; - // reaction 521: C3H3 + O2 => CH2CO + HCO - qf[521] = sc[3] * sc[47]; - qr[521] = 0.0; + // reaction 344: C2H3 + C2H3CHO => C2H3CO + C2H4 + qf[348] = sc[26] * sc[37]; + qr[348] = 0.0; - // reaction 522: CH2CO + HCO => C3H3 + O2 - qf[522] = sc[11] * sc[30]; - qr[522] = 0.0; + // reaction 345: C2H3CO + C2H4 => C2H3 + C2H3CHO + qf[349] = sc[25] * sc[38]; + qr[349] = 0.0; - // reaction 523: C3H2 + O2 => HCCO + HCO - qf[523] = sc[3] * sc[48]; - qr[523] = 0.0; + // reaction 346: C2H3CHO + CH3O2 => C2H3CO + CH3O2H + qf[350] = sc[18] * sc[37]; + qr[350] = 0.0; - // reaction 524: HCCO + HCO => C3H2 + O2 - qf[524] = sc[11] * sc[31]; - qr[524] = 0.0; + // reaction 347: C2H3CO + CH3O2H => C2H3CHO + CH3O2 + qf[351] = sc[17] * sc[38]; + qr[351] = 0.0; - // reaction 525: C3H4-A + HO2 => C2H4 + CO + OH - qf[525] = sc[6] * sc[46]; - qr[525] = 0.0; + // reaction 348: C2H3CO => C2H3 + CO + qf[352] = sc[38]; + qr[352] = 0.0; - // reaction 526: C2H4 + CO + OH => C3H4-A + HO2 - qf[526] = sc[4] * sc[8] * sc[25]; - qr[526] = 0.0; + // reaction 349: C2H3 + CO => C2H3CO + qf[353] = sc[8] * sc[26]; + qr[353] = 0.0; - // reaction 527: C3H4-A + HO2 => C3H3 + H2O2 - qf[527] = sc[6] * sc[46]; - qr[527] = 0.0; + // reaction 350: C2H5CO => C2H5 + CO + qf[354] = sc[39]; + qr[354] = 0.0; - // reaction 528: C3H3 + H2O2 => C3H4-A + HO2 - qf[528] = sc[7] * sc[47]; - qr[528] = 0.0; + // reaction 351: C2H5 + CO => C2H5CO + qf[355] = sc[8] * sc[24]; + qr[355] = 0.0; - // reaction 529: C2H2 + CH3 => C3H4-P + H - qf[529] = sc[20] * sc[27]; - qr[529] = 0.0; + // reaction 352: IC3H7 => C3H6 + H + qf[356] = sc[40]; + qr[356] = 0.0; - // reaction 530: C3H4-P + H => C2H2 + CH3 - qf[530] = sc[0] * sc[45]; - qr[530] = 0.0; + // reaction 353: C3H6 + H => IC3H7 + qf[357] = sc[0] * sc[41]; + qr[357] = 0.0; - // reaction 531: C2H2 + CH3 => C3H4-A + H - qf[531] = sc[20] * sc[27]; - qr[531] = 0.0; + // reaction 354: H + IC3H7 => C2H5 + CH3 + qf[358] = sc[0] * sc[40]; + qr[358] = 0.0; - // reaction 532: C3H4-A + H => C2H2 + CH3 - qf[532] = sc[0] * sc[46]; - qr[532] = 0.0; + // reaction 355: C2H5 + CH3 => H + IC3H7 + qf[359] = sc[20] * sc[24]; + qr[359] = 0.0; - // reaction 533: C3H3 + H => C3H2 + H2 - qf[533] = sc[0] * sc[47]; - qr[533] = 0.0; + // reaction 356: IC3H7 + O2 => C3H6 + HO2 + qf[360] = sc[3] * sc[40]; + qr[360] = 0.0; - // reaction 534: C3H2 + H2 => C3H3 + H - qf[534] = sc[1] * sc[48]; - qr[534] = 0.0; + // reaction 357: C3H6 + HO2 => IC3H7 + O2 + qf[361] = sc[6] * sc[41]; + qr[361] = 0.0; - // reaction 535: C3H2 + OH => C2H2 + HCO - qf[535] = sc[4] * sc[48]; - qr[535] = 0.0; + // reaction 358: IC3H7 + OH => C3H6 + H2O + qf[362] = sc[4] * sc[40]; + qr[362] = 0.0; - // reaction 536: C2H2 + HCO => C3H2 + OH - qf[536] = sc[11] * sc[27]; - qr[536] = 0.0; + // reaction 359: C3H6 + H2O => IC3H7 + OH + qf[363] = sc[5] * sc[41]; + qr[363] = 0.0; - // reaction 537: C3H2 + O2 => CO + H + HCCO - qf[537] = sc[3] * sc[48]; - qr[537] = 0.0; + // reaction 360: IC3H7 + O => CH3COCH3 + H + qf[364] = sc[2] * sc[40]; + qr[364] = 0.0; - // reaction 538: CH3CHCO + OH => C2H5 + CO2 - qf[538] = sc[4] * sc[54]; - qr[538] = 0.0; + // reaction 361: CH3COCH3 + H => IC3H7 + O + qf[365] = sc[0] * sc[35]; + qr[365] = 0.0; - // reaction 539: CH3CHCO + H => C2H5 + CO - qf[539] = sc[0] * sc[54]; - qr[539] = 0.0; + // reaction 362: IC3H7 + O => CH3 + CH3CHO + qf[366] = sc[2] * sc[40]; + qr[366] = 0.0; - // reaction 540: CH3CHCO + O => CH3CHO + CO - qf[540] = sc[2] * sc[54]; - qr[540] = 0.0; + // reaction 363: CH3 + CH3CHO => IC3H7 + O + qf[367] = sc[20] * sc[28]; + qr[367] = 0.0; - // reaction 541: IC3H7O2 => IC3H7 + O2 - qf[541] = sc[52]; - qr[541] = 0.0; + // reaction 364: C3H6 => C2H3 + CH3 + qf[368] = sc[41]; + qr[368] = 0.0; - // reaction 542: IC3H7 + O2 => IC3H7O2 - qf[542] = sc[3] * sc[40]; - qr[542] = 0.0; + // reaction 365: C2H3 + CH3 => C3H6 + qf[369] = sc[20] * sc[26]; + qr[369] = 0.0; - // reaction 543: IC3H7O2 => C3H6OOH2-1 - qf[543] = sc[52]; - qr[543] = 0.0; + // reaction 366: C3H6 => C3H5-A + H + qf[370] = sc[41]; + qr[370] = 0.0; - // reaction 544: C3H6OOH2-1 => IC3H7O2 - qf[544] = sc[50]; - qr[544] = 0.0; + // reaction 367: C3H5-A + H => C3H6 + qf[371] = sc[0] * sc[42]; + qr[371] = 0.0; - // reaction 545: C3H6OOH2-1 => C3H6 + HO2 - qf[545] = sc[50]; - qr[545] = 0.0; + // reaction 368: C3H6 => C3H5-S + H + qf[372] = sc[41]; + qr[372] = 0.0; - // reaction 546: C3H6 + HO2 => C3H6OOH2-1 - qf[546] = sc[6] * sc[41]; - qr[546] = 0.0; + // reaction 369: C3H5-S + H => C3H6 + qf[373] = sc[0] * sc[43]; + qr[373] = 0.0; - // reaction 547: C3H6OOH2-1O2 => C3H6OOH2-1 + O2 - qf[547] = sc[51]; - qr[547] = 0.0; + // reaction 370: C3H6 => C3H5-T + H + qf[374] = sc[41]; + qr[374] = 0.0; - // reaction 548: C3H6OOH2-1 + O2 => C3H6OOH2-1O2 - qf[548] = sc[3] * sc[50]; - qr[548] = 0.0; + // reaction 371: C3H5-T + H => C3H6 + qf[375] = sc[0] * sc[44]; + qr[375] = 0.0; - // reaction 549: C3H6OOH2-1O2 => C3KET21 + OH - qf[549] = sc[51]; - qr[549] = 0.0; + // reaction 372: C3H6 + O => C2H5 + HCO + qf[376] = sc[2] * sc[41]; + qr[376] = 0.0; - // reaction 550: C3KET21 + OH => C3H6OOH2-1O2 - qf[550] = sc[4] * sc[53]; - qr[550] = 0.0; + // reaction 373: C2H5 + HCO => C3H6 + O + qf[377] = sc[11] * sc[24]; + qr[377] = 0.0; - // reaction 551: C3KET21 => CH2O + CH3CO + OH - qf[551] = sc[53]; - qr[551] = 0.0; + // reaction 374: C3H6 + O => CH2CO + CH3 + H + qf[378] = sc[2] * sc[41]; + qr[378] = 0.0; - // reaction 552: C3H5O => C2H3CHO + H - qf[552] = sc[49]; - qr[552] = 0.0; + // reaction 375: C3H6 + O => CH3CHCO + 2 H + qf[379] = sc[2] * sc[41]; + qr[379] = 0.0; - // reaction 553: C2H3CHO + H => C3H5O - qf[553] = sc[0] * sc[37]; - qr[553] = 0.0; + // reaction 376: C3H6 + O => C3H5-A + OH + qf[380] = sc[2] * sc[41]; + qr[380] = 0.0; - // reaction 554: C3H5O => C2H3 + CH2O - qf[554] = sc[49]; - qr[554] = 0.0; + // reaction 377: C3H5-A + OH => C3H6 + O + qf[381] = sc[4] * sc[42]; + qr[381] = 0.0; - // reaction 555: C2H3 + CH2O => C3H5O - qf[555] = sc[10] * sc[26]; - qr[555] = 0.0; + // reaction 378: C3H6 + O => C3H5-S + OH + qf[382] = sc[2] * sc[41]; + qr[382] = 0.0; - // reaction 556: C3H5O + O2 => C2H3CHO + HO2 - qf[556] = sc[3] * sc[49]; - qr[556] = 0.0; + // reaction 379: C3H5-S + OH => C3H6 + O + qf[383] = sc[4] * sc[43]; + qr[383] = 0.0; - // reaction 557: C2H3CHO + HO2 => C3H5O + O2 - qf[557] = sc[6] * sc[37]; - qr[557] = 0.0; + // reaction 380: C3H6 + O => C3H5-T + OH + qf[384] = sc[2] * sc[41]; + qr[384] = 0.0; - // reaction 558: IC3H7O2 => C3H6 + HO2 - qf[558] = sc[52]; - qr[558] = 0.0; + // reaction 381: C3H5-T + OH => C3H6 + O + qf[385] = sc[4] * sc[44]; + qr[385] = 0.0; - // reaction 559: C3H6 + HO2 => IC3H7O2 - qf[559] = sc[6] * sc[41]; - qr[559] = 0.0; + // reaction 382: C3H6 + OH => C3H5-A + H2O + qf[386] = sc[4] * sc[41]; + qr[386] = 0.0; - // reaction 560: SC4H9 => C3H6 + CH3 - qf[560] = sc[55]; - qr[560] = 0.0; + // reaction 383: C3H5-A + H2O => C3H6 + OH + qf[387] = sc[5] * sc[42]; + qr[387] = 0.0; - // reaction 561: C3H6 + CH3 => SC4H9 - qf[561] = sc[20] * sc[41]; - qr[561] = 0.0; + // reaction 384: C3H6 + OH => C3H5-S + H2O + qf[388] = sc[4] * sc[41]; + qr[388] = 0.0; - // reaction 562: HO2 + TC4H9 => OH + TC4H9O - qf[562] = sc[6] * sc[57]; - qr[562] = 0.0; + // reaction 385: C3H5-S + H2O => C3H6 + OH + qf[389] = sc[5] * sc[43]; + qr[389] = 0.0; - // reaction 563: OH + TC4H9O => HO2 + TC4H9 - qf[563] = sc[4] * sc[63]; - qr[563] = 0.0; + // reaction 386: C3H6 + OH => C3H5-T + H2O + qf[390] = sc[4] * sc[41]; + qr[390] = 0.0; - // reaction 564: CH3O2 + TC4H9 => CH3O + TC4H9O - qf[564] = sc[18] * sc[57]; - qr[564] = 0.0; + // reaction 387: C3H5-T + H2O => C3H6 + OH + qf[391] = sc[5] * sc[44]; + qr[391] = 0.0; - // reaction 565: CH3O + TC4H9O => CH3O2 + TC4H9 - qf[565] = sc[16] * sc[63]; - qr[565] = 0.0; + // reaction 388: C3H6 + HO2 => C3H5-A + H2O2 + qf[392] = sc[6] * sc[41]; + qr[392] = 0.0; - // reaction 566: IC4H9 => H + IC4H8 - qf[566] = sc[56]; - qr[566] = 0.0; + // reaction 389: C3H5-A + H2O2 => C3H6 + HO2 + qf[393] = sc[7] * sc[42]; + qr[393] = 0.0; - // reaction 567: H + IC4H8 => IC4H9 - qf[567] = sc[0] * sc[58]; - qr[567] = 0.0; + // reaction 390: C3H6 + HO2 => C3H5-S + H2O2 + qf[394] = sc[6] * sc[41]; + qr[394] = 0.0; - // reaction 568: IC4H9 => C3H6 + CH3 - qf[568] = sc[56]; - qr[568] = 0.0; + // reaction 391: C3H5-S + H2O2 => C3H6 + HO2 + qf[395] = sc[7] * sc[43]; + qr[395] = 0.0; - // reaction 569: C3H6 + CH3 => IC4H9 - qf[569] = sc[20] * sc[41]; - qr[569] = 0.0; + // reaction 392: C3H6 + HO2 => C3H5-T + H2O2 + qf[396] = sc[6] * sc[41]; + qr[396] = 0.0; - // reaction 570: TC4H9 => H + IC4H8 - qf[570] = sc[57]; - qr[570] = 0.0; + // reaction 393: C3H5-T + H2O2 => C3H6 + HO2 + qf[397] = sc[7] * sc[44]; + qr[397] = 0.0; - // reaction 571: H + IC4H8 => TC4H9 - qf[571] = sc[0] * sc[58]; - qr[571] = 0.0; + // reaction 394: C3H6 + H => C3H5-A + H2 + qf[398] = sc[0] * sc[41]; + qr[398] = 0.0; - // reaction 572: O2 + TC4H9 => HO2 + IC4H8 - qf[572] = sc[3] * sc[57]; - qr[572] = 0.0; + // reaction 395: C3H5-A + H2 => C3H6 + H + qf[399] = sc[1] * sc[42]; + qr[399] = 0.0; - // reaction 573: HO2 + IC4H8 => O2 + TC4H9 - qf[573] = sc[6] * sc[58]; - qr[573] = 0.0; + // reaction 396: C3H6 + H => C3H5-S + H2 + qf[400] = sc[0] * sc[41]; + qr[400] = 0.0; - // reaction 574: IC4H9 + O2 => HO2 + IC4H8 - qf[574] = sc[3] * sc[56]; - qr[574] = 0.0; + // reaction 397: C3H5-S + H2 => C3H6 + H + qf[401] = sc[1] * sc[43]; + qr[401] = 0.0; - // reaction 575: HO2 + IC4H8 => IC4H9 + O2 - qf[575] = sc[6] * sc[58]; - qr[575] = 0.0; + // reaction 398: C3H6 + H => C3H5-T + H2 + qf[402] = sc[0] * sc[41]; + qr[402] = 0.0; - // reaction 576: IC4H9O2 => IC4H9 + O2 - qf[576] = sc[61]; - qr[576] = 0.0; + // reaction 399: C3H5-T + H2 => C3H6 + H + qf[403] = sc[1] * sc[44]; + qr[403] = 0.0; - // reaction 577: IC4H9 + O2 => IC4H9O2 - qf[577] = sc[3] * sc[56]; - qr[577] = 0.0; + // reaction 400: C3H6 + H => C2H4 + CH3 + qf[404] = sc[0] * sc[41]; + qr[404] = 0.0; - // reaction 578: TC4H9O2 => O2 + TC4H9 - qf[578] = sc[60]; - qr[578] = 0.0; + // reaction 401: C2H4 + CH3 => C3H6 + H + qf[405] = sc[20] * sc[25]; + qr[405] = 0.0; - // reaction 579: O2 + TC4H9 => TC4H9O2 - qf[579] = sc[3] * sc[57]; - qr[579] = 0.0; + // reaction 402: C3H6 + O2 => C3H5-A + HO2 + qf[406] = sc[3] * sc[41]; + qr[406] = 0.0; - // reaction 580: C3H6 + TC4H9O2 => C3H5-A + TC4H9O2H - qf[580] = sc[41] * sc[60]; - qr[580] = 0.0; + // reaction 403: C3H5-A + HO2 => C3H6 + O2 + qf[407] = sc[6] * sc[42]; + qr[407] = 0.0; - // reaction 581: C3H5-A + TC4H9O2H => C3H6 + TC4H9O2 - qf[581] = sc[42] * sc[64]; - qr[581] = 0.0; + // reaction 404: C3H6 + O2 => C3H5-S + HO2 + qf[408] = sc[3] * sc[41]; + qr[408] = 0.0; - // reaction 582: IC4H8 + TC4H9O2 => IC4H7 + TC4H9O2H - qf[582] = sc[58] * sc[60]; - qr[582] = 0.0; + // reaction 405: C3H5-S + HO2 => C3H6 + O2 + qf[409] = sc[6] * sc[43]; + qr[409] = 0.0; - // reaction 583: IC4H7 + TC4H9O2H => IC4H8 + TC4H9O2 - qf[583] = sc[59] * sc[64]; - qr[583] = 0.0; + // reaction 406: C3H6 + O2 => C3H5-T + HO2 + qf[410] = sc[3] * sc[41]; + qr[410] = 0.0; - // reaction 584: C2H4 + TC4H9O2 => C2H3 + TC4H9O2H - qf[584] = sc[25] * sc[60]; - qr[584] = 0.0; + // reaction 407: C3H5-T + HO2 => C3H6 + O2 + qf[411] = sc[6] * sc[44]; + qr[411] = 0.0; - // reaction 585: C2H3 + TC4H9O2H => C2H4 + TC4H9O2 - qf[585] = sc[26] * sc[64]; - qr[585] = 0.0; + // reaction 408: C3H6 + CH3 => C3H5-A + CH4 + qf[412] = sc[20] * sc[41]; + qr[412] = 0.0; - // reaction 586: CH4 + TC4H9O2 => CH3 + TC4H9O2H - qf[586] = sc[19] * sc[60]; - qr[586] = 0.0; + // reaction 409: C3H5-A + CH4 => C3H6 + CH3 + qf[413] = sc[19] * sc[42]; + qr[413] = 0.0; - // reaction 587: CH3 + TC4H9O2H => CH4 + TC4H9O2 - qf[587] = sc[20] * sc[64]; - qr[587] = 0.0; + // reaction 410: C3H6 + CH3 => C3H5-S + CH4 + qf[414] = sc[20] * sc[41]; + qr[414] = 0.0; - // reaction 588: H2 + TC4H9O2 => H + TC4H9O2H - qf[588] = sc[1] * sc[60]; - qr[588] = 0.0; + // reaction 411: C3H5-S + CH4 => C3H6 + CH3 + qf[415] = sc[19] * sc[43]; + qr[415] = 0.0; - // reaction 589: H + TC4H9O2H => H2 + TC4H9O2 - qf[589] = sc[0] * sc[64]; - qr[589] = 0.0; + // reaction 412: C3H6 + CH3 => C3H5-T + CH4 + qf[416] = sc[20] * sc[41]; + qr[416] = 0.0; - // reaction 590: C2H6 + TC4H9O2 => C2H5 + TC4H9O2H - qf[590] = sc[23] * sc[60]; - qr[590] = 0.0; + // reaction 413: C3H5-T + CH4 => C3H6 + CH3 + qf[417] = sc[19] * sc[44]; + qr[417] = 0.0; - // reaction 591: C2H5 + TC4H9O2H => C2H6 + TC4H9O2 - qf[591] = sc[24] * sc[64]; - qr[591] = 0.0; + // reaction 414: C2H5 + C3H6 => C2H6 + C3H5-A + qf[418] = sc[24] * sc[41]; + qr[418] = 0.0; - // reaction 592: CH3CHO + TC4H9O2 => CH3CO + TC4H9O2H - qf[592] = sc[28] * sc[60]; - qr[592] = 0.0; + // reaction 415: C2H6 + C3H5-A => C2H5 + C3H6 + qf[419] = sc[23] * sc[42]; + qr[419] = 0.0; - // reaction 593: CH3CO + TC4H9O2H => CH3CHO + TC4H9O2 - qf[593] = sc[29] * sc[64]; - qr[593] = 0.0; + // reaction 416: C3H6 + CH3O2 => C3H5-A + CH3O2H + qf[420] = sc[18] * sc[41]; + qr[420] = 0.0; - // reaction 594: C2H3CHO + TC4H9O2 => C2H3CO + TC4H9O2H - qf[594] = sc[37] * sc[60]; - qr[594] = 0.0; + // reaction 417: C3H5-A + CH3O2H => C3H6 + CH3O2 + qf[421] = sc[17] * sc[42]; + qr[421] = 0.0; - // reaction 595: C2H3CO + TC4H9O2H => C2H3CHO + TC4H9O2 - qf[595] = sc[38] * sc[64]; - qr[595] = 0.0; + // reaction 418: C3H5-A => C2H2 + CH3 + qf[422] = sc[42]; + qr[422] = 0.0; - // reaction 596: HO2 + TC4H9O2 => O2 + TC4H9O2H - qf[596] = sc[6] * sc[60]; - qr[596] = 0.0; + // reaction 419: C2H2 + CH3 => C3H5-A + qf[423] = sc[20] * sc[27]; + qr[423] = 0.0; - // reaction 597: O2 + TC4H9O2H => HO2 + TC4H9O2 - qf[597] = sc[3] * sc[64]; - qr[597] = 0.0; + // reaction 420: C3H5-A => C3H4-A + H + qf[424] = sc[42]; + qr[424] = 0.0; - // reaction 598: H2O2 + TC4H9O2 => HO2 + TC4H9O2H - qf[598] = sc[7] * sc[60]; - qr[598] = 0.0; + // reaction 421: C3H4-A + H => C3H5-A + qf[425] = sc[0] * sc[46]; + qr[425] = 0.0; - // reaction 599: HO2 + TC4H9O2H => H2O2 + TC4H9O2 - qf[599] = sc[6] * sc[64]; - qr[599] = 0.0; + // reaction 422: C3H5-A + HO2 => C3H5O + OH + qf[426] = sc[6] * sc[42]; + qr[426] = 0.0; - // reaction 600: CH2O + TC4H9O2 => HCO + TC4H9O2H - qf[600] = sc[10] * sc[60]; - qr[600] = 0.0; + // reaction 423: C3H5O + OH => C3H5-A + HO2 + qf[427] = sc[4] * sc[49]; + qr[427] = 0.0; - // reaction 601: HCO + TC4H9O2H => CH2O + TC4H9O2 - qf[601] = sc[11] * sc[64]; - qr[601] = 0.0; + // reaction 424: C3H5-A + CH3O2 => C3H5O + CH3O + qf[428] = sc[18] * sc[42]; + qr[428] = 0.0; - // reaction 602: CH3O2 + TC4H9O2 => CH3O + O2 + TC4H9O - qf[602] = sc[18] * sc[60]; - qr[602] = 0.0; + // reaction 425: C3H5O + CH3O => C3H5-A + CH3O2 + qf[429] = sc[16] * sc[49]; + qr[429] = 0.0; - // reaction 603: C2H5O2 + TC4H9O2 => C2H5O + O2 + TC4H9O - qf[603] = sc[33] * sc[60]; - qr[603] = 0.0; + // reaction 426: C3H5-A + H => C3H4-A + H2 + qf[430] = sc[0] * sc[42]; + qr[430] = 0.0; - // reaction 604: 2 TC4H9O2 => O2 + 2 TC4H9O - qf[604] = (sc[60] * sc[60]); - qr[604] = 0.0; + // reaction 427: C3H4-A + H2 => C3H5-A + H + qf[431] = sc[1] * sc[46]; + qr[431] = 0.0; - // reaction 605: HO2 + TC4H9O2 => O2 + OH + TC4H9O - qf[605] = sc[6] * sc[60]; - qr[605] = 0.0; + // reaction 428: C3H5-A + CH3 => C3H4-A + CH4 + qf[432] = sc[20] * sc[42]; + qr[432] = 0.0; - // reaction 606: CH3 + TC4H9O2 => CH3O + TC4H9O - qf[606] = sc[20] * sc[60]; - qr[606] = 0.0; + // reaction 429: C3H4-A + CH4 => C3H5-A + CH3 + qf[433] = sc[19] * sc[46]; + qr[433] = 0.0; - // reaction 607: CH3O + TC4H9O => CH3 + TC4H9O2 - qf[607] = sc[16] * sc[63]; - qr[607] = 0.0; + // reaction 430: C2H5 + C3H5-A => C2H6 + C3H4-A + qf[434] = sc[24] * sc[42]; + qr[434] = 0.0; - // reaction 608: C2H5 + TC4H9O2 => C2H5O + TC4H9O - qf[608] = sc[24] * sc[60]; - qr[608] = 0.0; + // reaction 431: C2H6 + C3H4-A => C2H5 + C3H5-A + qf[435] = sc[23] * sc[46]; + qr[435] = 0.0; - // reaction 609: C2H5O + TC4H9O => C2H5 + TC4H9O2 - qf[609] = sc[32] * sc[63]; - qr[609] = 0.0; + // reaction 432: C2H5 + C3H5-A => C2H4 + C3H6 + qf[436] = sc[24] * sc[42]; + qr[436] = 0.0; - // reaction 610: TC4H9 + TC4H9O2 => 2 TC4H9O - qf[610] = sc[57] * sc[60]; - qr[610] = 0.0; + // reaction 433: C2H4 + C3H6 => C2H5 + C3H5-A + qf[437] = sc[25] * sc[41]; + qr[437] = 0.0; - // reaction 611: 2 TC4H9O => TC4H9 + TC4H9O2 - qf[611] = (sc[63] * sc[63]); - qr[611] = 0.0; + // reaction 434: C2H3 + C3H5-A => C2H4 + C3H4-A + qf[438] = sc[26] * sc[42]; + qr[438] = 0.0; - // reaction 612: C3H5-A + TC4H9O2 => C3H5O + TC4H9O - qf[612] = sc[42] * sc[60]; - qr[612] = 0.0; + // reaction 435: C2H4 + C3H4-A => C2H3 + C3H5-A + qf[439] = sc[25] * sc[46]; + qr[439] = 0.0; - // reaction 613: C3H5O + TC4H9O => C3H5-A + TC4H9O2 - qf[613] = sc[49] * sc[63]; - qr[613] = 0.0; + // reaction 436: C3H4-A + C3H6 => 2 C3H5-A + qf[440] = sc[41] * sc[46]; + qr[440] = 0.0; - // reaction 614: IC4H7 + TC4H9O2 => IC4H7O + TC4H9O - qf[614] = sc[59] * sc[60]; - qr[614] = 0.0; + // reaction 437: 2 C3H5-A => C3H4-A + C3H6 + qf[441] = (sc[42] * sc[42]); + qr[441] = 0.0; - // reaction 615: IC4H7O + TC4H9O => IC4H7 + TC4H9O2 - qf[615] = sc[63] * sc[65]; - qr[615] = 0.0; + // reaction 438: C3H5-A + O2 => C3H4-A + HO2 + qf[442] = sc[3] * sc[42]; + qr[442] = 0.0; - // reaction 616: TC4H9O2H => OH + TC4H9O - qf[616] = sc[64]; - qr[616] = 0.0; + // reaction 439: C3H4-A + HO2 => C3H5-A + O2 + qf[443] = sc[6] * sc[46]; + qr[443] = 0.0; - // reaction 617: OH + TC4H9O => TC4H9O2H - qf[617] = sc[4] * sc[63]; - qr[617] = 0.0; + // reaction 440: C3H5-A + O2 => C2H3CHO + OH + qf[444] = sc[3] * sc[42]; + qr[444] = 0.0; - // reaction 618: TC4H9O => CH3 + CH3COCH3 - qf[618] = sc[63]; - qr[618] = 0.0; + // reaction 441: C2H3CHO + OH => C3H5-A + O2 + qf[445] = sc[4] * sc[37]; + qr[445] = 0.0; - // reaction 619: CH3 + CH3COCH3 => TC4H9O - qf[619] = sc[20] * sc[35]; - qr[619] = 0.0; + // reaction 442: C3H5-A + O2 => C2H2 + CH2O + OH + qf[446] = sc[3] * sc[42]; + qr[446] = 0.0; - // reaction 620: IC3H7CHO => H + TC3H6CHO - qf[620] = sc[66]; - qr[620] = 0.0; + // reaction 443: C3H5-S => C2H2 + CH3 + qf[447] = sc[43]; + qr[447] = 0.0; - // reaction 621: H + TC3H6CHO => IC3H7CHO - qf[621] = sc[0] * sc[67]; - qr[621] = 0.0; + // reaction 444: C2H2 + CH3 => C3H5-S + qf[448] = sc[20] * sc[27]; + qr[448] = 0.0; - // reaction 622: IC3H7CHO => HCO + IC3H7 - qf[622] = sc[66]; - qr[622] = 0.0; + // reaction 445: C3H5-S => C3H4-P + H + qf[449] = sc[43]; + qr[449] = 0.0; - // reaction 623: HCO + IC3H7 => IC3H7CHO - qf[623] = sc[11] * sc[40]; - qr[623] = 0.0; + // reaction 446: C3H4-P + H => C3H5-S + qf[450] = sc[0] * sc[45]; + qr[450] = 0.0; - // reaction 624: HO2 + IC3H7CHO => H2O2 + TC3H6CHO - qf[624] = sc[6] * sc[66]; - qr[624] = 0.0; + // reaction 447: C3H5-S + O2 => CH3CHO + HCO + qf[451] = sc[3] * sc[43]; + qr[451] = 0.0; - // reaction 625: H2O2 + TC3H6CHO => HO2 + IC3H7CHO - qf[625] = sc[7] * sc[67]; - qr[625] = 0.0; + // reaction 448: CH3CHO + HCO => C3H5-S + O2 + qf[452] = sc[11] * sc[28]; + qr[452] = 0.0; - // reaction 626: IC3H7CHO + OH => H2O + TC3H6CHO - qf[626] = sc[4] * sc[66]; - qr[626] = 0.0; + // reaction 449: C3H5-S + H => C3H4-A + H2 + qf[453] = sc[0] * sc[43]; + qr[453] = 0.0; - // reaction 627: H2O + TC3H6CHO => IC3H7CHO + OH - qf[627] = sc[5] * sc[67]; - qr[627] = 0.0; + // reaction 450: C3H4-A + H2 => C3H5-S + H + qf[454] = sc[1] * sc[46]; + qr[454] = 0.0; - // reaction 628: IC4H9O2 => IC4H8O2H-I - qf[628] = sc[61]; - qr[628] = 0.0; + // reaction 451: C3H5-S + CH3 => C3H4-A + CH4 + qf[455] = sc[20] * sc[43]; + qr[455] = 0.0; - // reaction 629: IC4H8O2H-I => IC4H9O2 - qf[629] = sc[62]; - qr[629] = 0.0; + // reaction 452: C3H4-A + CH4 => C3H5-S + CH3 + qf[456] = sc[19] * sc[46]; + qr[456] = 0.0; - // reaction 630: IC4H9O2 => HO2 + IC4H8 - qf[630] = sc[61]; - qr[630] = 0.0; + // reaction 453: C3H5-T => C2H2 + CH3 + qf[457] = sc[44]; + qr[457] = 0.0; - // reaction 631: HO2 + IC4H8 => IC4H9O2 - qf[631] = sc[6] * sc[58]; - qr[631] = 0.0; + // reaction 454: C2H2 + CH3 => C3H5-T + qf[458] = sc[20] * sc[27]; + qr[458] = 0.0; - // reaction 632: TC4H9O2 => HO2 + IC4H8 - qf[632] = sc[60]; - qr[632] = 0.0; + // reaction 455: C3H5-T => C3H4-A + H + qf[459] = sc[44]; + qr[459] = 0.0; - // reaction 633: HO2 + IC4H8 => TC4H9O2 - qf[633] = sc[6] * sc[58]; - qr[633] = 0.0; + // reaction 456: C3H4-A + H => C3H5-T + qf[460] = sc[0] * sc[46]; + qr[460] = 0.0; - // reaction 634: IC4H8OOH-IO2 => IC4H8O2H-I + O2 - qf[634] = sc[68]; - qr[634] = 0.0; + // reaction 457: C3H5-T => C3H4-P + H + qf[461] = sc[44]; + qr[461] = 0.0; - // reaction 635: IC4H8O2H-I + O2 => IC4H8OOH-IO2 - qf[635] = sc[3] * sc[62]; - qr[635] = 0.0; + // reaction 458: C3H4-P + H => C3H5-T + qf[462] = sc[0] * sc[45]; + qr[462] = 0.0; - // reaction 636: IC4H8OOH-IO2 => IC4KETII + OH - qf[636] = sc[68]; - qr[636] = 0.0; + // reaction 459: C3H5-T + O2 => C3H4-A + HO2 + qf[463] = sc[3] * sc[44]; + qr[463] = 0.0; - // reaction 637: IC4KETII + OH => IC4H8OOH-IO2 - qf[637] = sc[4] * sc[69]; - qr[637] = 0.0; + // reaction 460: C3H4-A + HO2 => C3H5-T + O2 + qf[464] = sc[6] * sc[46]; + qr[464] = 0.0; - // reaction 638: IC4KETII => C2H5CO + CH2O + OH - qf[638] = sc[69]; - qr[638] = 0.0; + // reaction 461: C3H5-T + O2 => CH3COCH2 + O + qf[465] = sc[3] * sc[44]; + qr[465] = 0.0; - // reaction 639: IC4H8O2H-I => C3H6 + CH2O + OH - qf[639] = sc[62]; - qr[639] = 0.0; + // reaction 462: CH3COCH2 + O => C3H5-T + O2 + qf[466] = sc[2] * sc[36]; + qr[466] = 0.0; - // reaction 640: IC4H8 => C3H5-T + CH3 - qf[640] = sc[58]; - qr[640] = 0.0; + // reaction 463: C3H5-T + O2 => CH2O + CH3CO + qf[467] = sc[3] * sc[44]; + qr[467] = 0.0; - // reaction 641: C3H5-T + CH3 => IC4H8 - qf[641] = sc[20] * sc[44]; - qr[641] = 0.0; + // reaction 464: CH2O + CH3CO => C3H5-T + O2 + qf[468] = sc[10] * sc[29]; + qr[468] = 0.0; - // reaction 642: IC4H8 => H + IC4H7 - qf[642] = sc[58]; - qr[642] = 0.0; + // reaction 465: C3H5-T + H => C3H4-P + H2 + qf[469] = sc[0] * sc[44]; + qr[469] = 0.0; - // reaction 643: H + IC4H7 => IC4H8 - qf[643] = sc[0] * sc[59]; - qr[643] = 0.0; + // reaction 466: C3H4-P + H2 => C3H5-T + H + qf[470] = sc[1] * sc[45]; + qr[470] = 0.0; - // reaction 644: H + IC4H8 => C3H6 + CH3 - qf[644] = sc[0] * sc[58]; - qr[644] = 0.0; + // reaction 467: C3H5-T + CH3 => C3H4-P + CH4 + qf[471] = sc[20] * sc[44]; + qr[471] = 0.0; - // reaction 645: C3H6 + CH3 => H + IC4H8 - qf[645] = sc[20] * sc[41]; - qr[645] = 0.0; + // reaction 468: C3H4-P + CH4 => C3H5-T + CH3 + qf[472] = sc[19] * sc[45]; + qr[472] = 0.0; - // reaction 646: H + IC4H8 => H2 + IC4H7 - qf[646] = sc[0] * sc[58]; - qr[646] = 0.0; + // reaction 471: C3H4-A => C3H4-P + qf[473] = sc[46]; + qr[473] = 0.0; - // reaction 647: H2 + IC4H7 => H + IC4H8 - qf[647] = sc[1] * sc[59]; - qr[647] = 0.0; + // reaction 472: C3H4-P => C3H4-A + qf[474] = sc[45]; + qr[474] = 0.0; - // reaction 648: IC4H8 + O => CH2CO + 2 CH3 - qf[648] = sc[2] * sc[58]; - qr[648] = 0.0; + // reaction 473: C3H4-A + O2 => C3H3 + HO2 + qf[475] = sc[3] * sc[46]; + qr[475] = 0.0; - // reaction 649: IC4H8 + O => 2 H + IC3H6CO - qf[649] = sc[2] * sc[58]; - qr[649] = 0.0; + // reaction 474: C3H3 + HO2 => C3H4-A + O2 + qf[476] = sc[6] * sc[47]; + qr[476] = 0.0; - // reaction 650: IC4H8 + O => IC4H7 + OH - qf[650] = sc[2] * sc[58]; - qr[650] = 0.0; + // reaction 475: C3H4-A + HO2 => CH2 + CH2CO + OH + qf[477] = sc[6] * sc[46]; + qr[477] = 0.0; - // reaction 651: IC4H7 + OH => IC4H8 + O - qf[651] = sc[4] * sc[59]; - qr[651] = 0.0; + // reaction 476: CH2 + CH2CO + OH => C3H4-A + HO2 + qf[478] = sc[4] * sc[21] * sc[30]; + qr[478] = 0.0; - // reaction 652: CH3 + IC4H8 => CH4 + IC4H7 - qf[652] = sc[20] * sc[58]; - qr[652] = 0.0; + // reaction 477: C3H4-A + OH => CH2CO + CH3 + qf[479] = sc[4] * sc[46]; + qr[479] = 0.0; - // reaction 653: CH4 + IC4H7 => CH3 + IC4H8 - qf[653] = sc[19] * sc[59]; - qr[653] = 0.0; + // reaction 478: CH2CO + CH3 => C3H4-A + OH + qf[480] = sc[20] * sc[30]; + qr[480] = 0.0; - // reaction 654: HO2 + IC4H8 => H2O2 + IC4H7 - qf[654] = sc[6] * sc[58]; - qr[654] = 0.0; + // reaction 479: C3H4-A + OH => C3H3 + H2O + qf[481] = sc[4] * sc[46]; + qr[481] = 0.0; - // reaction 655: H2O2 + IC4H7 => HO2 + IC4H8 - qf[655] = sc[7] * sc[59]; - qr[655] = 0.0; + // reaction 480: C3H3 + H2O => C3H4-A + OH + qf[482] = sc[5] * sc[47]; + qr[482] = 0.0; - // reaction 656: IC4H8 + O2CHO => HO2CHO + IC4H7 - qf[656] = sc[13] * sc[58]; - qr[656] = 0.0; + // reaction 481: C3H4-A + O => C2H4 + CO + qf[483] = sc[2] * sc[46]; + qr[483] = 0.0; - // reaction 657: HO2CHO + IC4H7 => IC4H8 + O2CHO - qf[657] = sc[12] * sc[59]; - qr[657] = 0.0; + // reaction 482: C2H4 + CO => C3H4-A + O + qf[484] = sc[8] * sc[25]; + qr[484] = 0.0; - // reaction 658: IC4H8 + O2 => HO2 + IC4H7 - qf[658] = sc[3] * sc[58]; - qr[658] = 0.0; + // reaction 483: C3H4-A + O => C2H2 + CH2O + qf[485] = sc[2] * sc[46]; + qr[485] = 0.0; - // reaction 659: HO2 + IC4H7 => IC4H8 + O2 - qf[659] = sc[6] * sc[59]; - qr[659] = 0.0; + // reaction 484: C2H2 + CH2O => C3H4-A + O + qf[486] = sc[10] * sc[27]; + qr[486] = 0.0; - // reaction 660: C3H5-A + IC4H8 => C3H6 + IC4H7 - qf[660] = sc[42] * sc[58]; - qr[660] = 0.0; + // reaction 485: C3H4-A + H => C3H3 + H2 + qf[487] = sc[0] * sc[46]; + qr[487] = 0.0; - // reaction 661: C3H6 + IC4H7 => C3H5-A + IC4H8 - qf[661] = sc[41] * sc[59]; - qr[661] = 0.0; + // reaction 486: C3H3 + H2 => C3H4-A + H + qf[488] = sc[1] * sc[47]; + qr[488] = 0.0; - // reaction 662: C3H5-S + IC4H8 => C3H6 + IC4H7 - qf[662] = sc[43] * sc[58]; - qr[662] = 0.0; + // reaction 487: C3H4-A + CH3 => C3H3 + CH4 + qf[489] = sc[20] * sc[46]; + qr[489] = 0.0; - // reaction 663: C3H6 + IC4H7 => C3H5-S + IC4H8 - qf[663] = sc[41] * sc[59]; - qr[663] = 0.0; + // reaction 488: C3H3 + CH4 => C3H4-A + CH3 + qf[490] = sc[19] * sc[47]; + qr[490] = 0.0; - // reaction 664: C3H5-T + IC4H8 => C3H6 + IC4H7 - qf[664] = sc[44] * sc[58]; - qr[664] = 0.0; + // reaction 489: C3H4-A + C3H5-A => C3H3 + C3H6 + qf[491] = sc[42] * sc[46]; + qr[491] = 0.0; - // reaction 665: C3H6 + IC4H7 => C3H5-T + IC4H8 - qf[665] = sc[41] * sc[59]; - qr[665] = 0.0; + // reaction 490: C3H3 + C3H6 => C3H4-A + C3H5-A + qf[492] = sc[41] * sc[47]; + qr[492] = 0.0; - // reaction 666: IC4H8 + OH => H2O + IC4H7 - qf[666] = sc[4] * sc[58]; - qr[666] = 0.0; + // reaction 493: C3H4-P + O2 => CH2 + HCCO + OH + qf[493] = sc[3] * sc[45]; + qr[493] = 0.0; - // reaction 667: H2O + IC4H7 => IC4H8 + OH - qf[667] = sc[5] * sc[59]; - qr[667] = 0.0; + // reaction 494: CH2 + HCCO + OH => C3H4-P + O2 + qf[494] = sc[4] * sc[21] * sc[31]; + qr[494] = 0.0; - // reaction 668: IC4H8 + O => HCO + IC3H7 - qf[668] = sc[2] * sc[58]; - qr[668] = 0.0; + // reaction 495: C3H4-P + O2 => C3H3 + HO2 + qf[495] = sc[3] * sc[45]; + qr[495] = 0.0; - // reaction 669: HCO + IC3H7 => IC4H8 + O - qf[669] = sc[11] * sc[40]; - qr[669] = 0.0; + // reaction 496: C3H3 + HO2 => C3H4-P + O2 + qf[496] = sc[6] * sc[47]; + qr[496] = 0.0; - // reaction 670: CH3O2 + IC4H8 => CH3O2H + IC4H7 - qf[670] = sc[18] * sc[58]; - qr[670] = 0.0; + // reaction 497: C3H4-P + HO2 => C2H4 + CO + OH + qf[497] = sc[6] * sc[45]; + qr[497] = 0.0; - // reaction 671: CH3O2H + IC4H7 => CH3O2 + IC4H8 - qf[671] = sc[17] * sc[59]; - qr[671] = 0.0; + // reaction 498: C2H4 + CO + OH => C3H4-P + HO2 + qf[498] = sc[4] * sc[8] * sc[25]; + qr[498] = 0.0; - // reaction 672: IC4H7 + O2 => IC3H5CHO + OH - qf[672] = sc[3] * sc[59]; - qr[672] = 0.0; + // reaction 499: C3H4-P + OH => C3H3 + H2O + qf[499] = sc[4] * sc[45]; + qr[499] = 0.0; - // reaction 673: IC3H5CHO + OH => IC4H7 + O2 - qf[673] = sc[4] * sc[72]; - qr[673] = 0.0; + // reaction 500: C3H3 + H2O => C3H4-P + OH + qf[500] = sc[5] * sc[47]; + qr[500] = 0.0; - // reaction 674: IC4H7 + O2 => CH2O + CH3COCH2 - qf[674] = sc[3] * sc[59]; - qr[674] = 0.0; + // reaction 501: C3H4-P + OH => CH2CO + CH3 + qf[501] = sc[4] * sc[45]; + qr[501] = 0.0; - // reaction 675: CH2O + CH3COCH2 => IC4H7 + O2 - qf[675] = sc[10] * sc[36]; - qr[675] = 0.0; + // reaction 502: CH2CO + CH3 => C3H4-P + OH + qf[502] = sc[20] * sc[30]; + qr[502] = 0.0; - // reaction 676: IC4H7 + O2 => C3H4-A + CH2O + OH - qf[676] = sc[3] * sc[59]; - qr[676] = 0.0; + // reaction 503: C3H4-P + O => C2H3 + HCO + qf[503] = sc[2] * sc[45]; + qr[503] = 0.0; - // reaction 677: IC4H7 + O => H + IC3H5CHO - qf[677] = sc[2] * sc[59]; - qr[677] = 0.0; + // reaction 504: C2H3 + HCO => C3H4-P + O + qf[504] = sc[11] * sc[26]; + qr[504] = 0.0; - // reaction 678: H + IC3H5CHO => IC4H7 + O - qf[678] = sc[0] * sc[72]; - qr[678] = 0.0; + // reaction 505: C3H4-P + O => CH3 + HCCO + qf[505] = sc[2] * sc[45]; + qr[505] = 0.0; - // reaction 679: IC4H7 => C3H4-A + CH3 - qf[679] = sc[59]; - qr[679] = 0.0; + // reaction 506: CH3 + HCCO => C3H4-P + O + qf[506] = sc[20] * sc[31]; + qr[506] = 0.0; - // reaction 680: C3H4-A + CH3 => IC4H7 - qf[680] = sc[20] * sc[46]; - qr[680] = 0.0; + // reaction 507: C3H4-P + O => CH2 + H + HCCO + qf[507] = sc[2] * sc[45]; + qr[507] = 0.0; - // reaction 681: CH3O2 + IC4H7 => CH3O + IC4H7O - qf[681] = sc[18] * sc[59]; - qr[681] = 0.0; + // reaction 508: CH2 + H + HCCO => C3H4-P + O + qf[508] = sc[0] * sc[21] * sc[31]; + qr[508] = 0.0; - // reaction 682: CH3O + IC4H7O => CH3O2 + IC4H7 - qf[682] = sc[16] * sc[65]; - qr[682] = 0.0; + // reaction 509: C3H4-P + O => C3H3 + OH + qf[509] = sc[2] * sc[45]; + qr[509] = 0.0; - // reaction 683: HO2 + IC4H7 => IC4H7O + OH - qf[683] = sc[6] * sc[59]; - qr[683] = 0.0; - - // reaction 684: IC4H7O + OH => HO2 + IC4H7 - qf[684] = sc[4] * sc[65]; - qr[684] = 0.0; + // reaction 510: C3H3 + OH => C3H4-P + O + qf[510] = sc[4] * sc[47]; + qr[510] = 0.0; - // reaction 685: IC4H7O => C3H5-T + CH2O - qf[685] = sc[65]; - qr[685] = 0.0; + // reaction 511: C3H4-P + H => C3H3 + H2 + qf[511] = sc[0] * sc[45]; + qr[511] = 0.0; - // reaction 686: C3H5-T + CH2O => IC4H7O - qf[686] = sc[10] * sc[44]; - qr[686] = 0.0; + // reaction 512: C3H3 + H2 => C3H4-P + H + qf[512] = sc[1] * sc[47]; + qr[512] = 0.0; - // reaction 687: IC4H7O => IC4H6OH - qf[687] = sc[65]; - qr[687] = 0.0; + // reaction 513: C3H4-P + CH3 => C3H3 + CH4 + qf[513] = sc[20] * sc[45]; + qr[513] = 0.0; - // reaction 688: IC4H6OH => IC4H7O - qf[688] = sc[71]; - qr[688] = 0.0; + // reaction 514: C3H3 + CH4 => C3H4-P + CH3 + qf[514] = sc[19] * sc[47]; + qr[514] = 0.0; - // reaction 689: IC4H7O => H + IC3H5CHO - qf[689] = sc[65]; - qr[689] = 0.0; + // reaction 515: C2H3 + C3H4-P => C2H4 + C3H3 + qf[515] = sc[26] * sc[45]; + qr[515] = 0.0; - // reaction 690: H + IC3H5CHO => IC4H7O - qf[690] = sc[0] * sc[72]; - qr[690] = 0.0; + // reaction 516: C2H4 + C3H3 => C2H3 + C3H4-P + qf[516] = sc[25] * sc[47]; + qr[516] = 0.0; - // reaction 691: H2 + IC4H6OH => H + IC4H7OH - qf[691] = sc[1] * sc[71]; - qr[691] = 0.0; + // reaction 517: C3H4-P + C3H5-A => C3H3 + C3H6 + qf[517] = sc[42] * sc[45]; + qr[517] = 0.0; - // reaction 692: H + IC4H7OH => H2 + IC4H6OH - qf[692] = sc[0] * sc[70]; - qr[692] = 0.0; + // reaction 518: C3H3 + C3H6 => C3H4-P + C3H5-A + qf[518] = sc[41] * sc[47]; + qr[518] = 0.0; - // reaction 693: HO2 + IC4H6OH => IC4H7OH + O2 - qf[693] = sc[6] * sc[71]; - qr[693] = 0.0; + // reaction 519: C3H3 + OH => C3H2 + H2O + qf[519] = sc[4] * sc[47]; + qr[519] = 0.0; - // reaction 694: IC4H7OH + O2 => HO2 + IC4H6OH - qf[694] = sc[3] * sc[70]; - qr[694] = 0.0; + // reaction 520: C3H2 + H2O => C3H3 + OH + qf[520] = sc[5] * sc[48]; + qr[520] = 0.0; - // reaction 695: CH2O + IC4H6OH => HCO + IC4H7OH - qf[695] = sc[10] * sc[71]; - qr[695] = 0.0; + // reaction 521: C3H3 + O2 => CH2CO + HCO + qf[521] = sc[3] * sc[47]; + qr[521] = 0.0; - // reaction 696: HCO + IC4H7OH => CH2O + IC4H6OH - qf[696] = sc[11] * sc[70]; - qr[696] = 0.0; + // reaction 522: CH2CO + HCO => C3H3 + O2 + qf[522] = sc[11] * sc[30]; + qr[522] = 0.0; - // reaction 697: IC4H6OH + IC4H8 => IC4H7 + IC4H7OH - qf[697] = sc[58] * sc[71]; - qr[697] = 0.0; + // reaction 523: C3H2 + O2 => HCCO + HCO + qf[523] = sc[3] * sc[48]; + qr[523] = 0.0; - // reaction 698: IC4H7 + IC4H7OH => IC4H6OH + IC4H8 - qf[698] = sc[59] * sc[70]; - qr[698] = 0.0; + // reaction 524: HCCO + HCO => C3H2 + O2 + qf[524] = sc[11] * sc[31]; + qr[524] = 0.0; - // reaction 699: IC4H7OH => H + IC4H6OH - qf[699] = sc[70]; - qr[699] = 0.0; + // reaction 525: C3H4-A + HO2 => C2H4 + CO + OH + qf[525] = sc[6] * sc[46]; + qr[525] = 0.0; - // reaction 700: H + IC4H6OH => IC4H7OH - qf[700] = sc[0] * sc[71]; - qr[700] = 0.0; + // reaction 526: C2H4 + CO + OH => C3H4-A + HO2 + qf[526] = sc[4] * sc[8] * sc[25]; + qr[526] = 0.0; - // reaction 701: HO2 + IC4H7OH => H2O2 + IC4H6OH - qf[701] = sc[6] * sc[70]; - qr[701] = 0.0; + // reaction 527: C3H4-A + HO2 => C3H3 + H2O2 + qf[527] = sc[6] * sc[46]; + qr[527] = 0.0; - // reaction 702: H2O2 + IC4H6OH => HO2 + IC4H7OH - qf[702] = sc[7] * sc[71]; - qr[702] = 0.0; + // reaction 528: C3H3 + H2O2 => C3H4-A + HO2 + qf[528] = sc[7] * sc[47]; + qr[528] = 0.0; - // reaction 703: IC4H6OH => C3H4-A + CH2OH - qf[703] = sc[71]; - qr[703] = 0.0; + // reaction 529: C2H2 + CH3 => C3H4-P + H + qf[529] = sc[20] * sc[27]; + qr[529] = 0.0; - // reaction 704: C3H4-A + CH2OH => IC4H6OH - qf[704] = sc[15] * sc[46]; - qr[704] = 0.0; + // reaction 530: C3H4-P + H => C2H2 + CH3 + qf[530] = sc[0] * sc[45]; + qr[530] = 0.0; - // reaction 705: IC4H7O + O2 => HO2 + IC3H5CHO - qf[705] = sc[3] * sc[65]; - qr[705] = 0.0; + // reaction 531: C2H2 + CH3 => C3H4-A + H + qf[531] = sc[20] * sc[27]; + qr[531] = 0.0; - // reaction 706: HO2 + IC3H5CHO => IC4H7O + O2 - qf[706] = sc[6] * sc[72]; - qr[706] = 0.0; + // reaction 532: C3H4-A + H => C2H2 + CH3 + qf[532] = sc[0] * sc[46]; + qr[532] = 0.0; - // reaction 707: HO2 + IC4H7O => H2O2 + IC3H5CHO - qf[707] = sc[6] * sc[65]; - qr[707] = 0.0; + // reaction 533: C3H3 + H => C3H2 + H2 + qf[533] = sc[0] * sc[47]; + qr[533] = 0.0; - // reaction 708: H2O2 + IC3H5CHO => HO2 + IC4H7O - qf[708] = sc[7] * sc[72]; - qr[708] = 0.0; + // reaction 534: C3H2 + H2 => C3H3 + H + qf[534] = sc[1] * sc[48]; + qr[534] = 0.0; - // reaction 709: CH3 + IC4H7O => CH4 + IC3H5CHO - qf[709] = sc[20] * sc[65]; - qr[709] = 0.0; + // reaction 535: C3H2 + OH => C2H2 + HCO + qf[535] = sc[4] * sc[48]; + qr[535] = 0.0; - // reaction 710: CH4 + IC3H5CHO => CH3 + IC4H7O - qf[710] = sc[19] * sc[72]; - qr[710] = 0.0; + // reaction 536: C2H2 + HCO => C3H2 + OH + qf[536] = sc[11] * sc[27]; + qr[536] = 0.0; - // reaction 711: IC4H7O + O => IC3H5CHO + OH - qf[711] = sc[2] * sc[65]; - qr[711] = 0.0; + // reaction 537: C3H2 + O2 => CO + H + HCCO + qf[537] = sc[3] * sc[48]; + qr[537] = 0.0; - // reaction 712: IC3H5CHO + OH => IC4H7O + O - qf[712] = sc[4] * sc[72]; - qr[712] = 0.0; + // reaction 538: CH3CHCO + OH => C2H5 + CO2 + qf[538] = sc[4] * sc[54]; + qr[538] = 0.0; - // reaction 713: IC4H7O + OH => H2O + IC3H5CHO - qf[713] = sc[4] * sc[65]; - qr[713] = 0.0; + // reaction 539: CH3CHCO + H => C2H5 + CO + qf[539] = sc[0] * sc[54]; + qr[539] = 0.0; - // reaction 714: H2O + IC3H5CHO => IC4H7O + OH - qf[714] = sc[5] * sc[72]; - qr[714] = 0.0; + // reaction 540: CH3CHCO + O => CH3CHO + CO + qf[540] = sc[2] * sc[54]; + qr[540] = 0.0; - // reaction 715: H + IC4H7O => H2 + IC3H5CHO - qf[715] = sc[0] * sc[65]; - qr[715] = 0.0; + // reaction 541: IC3H7O2 => IC3H7 + O2 + qf[541] = sc[52]; + qr[541] = 0.0; - // reaction 716: H2 + IC3H5CHO => H + IC4H7O - qf[716] = sc[1] * sc[72]; - qr[716] = 0.0; + // reaction 542: IC3H7 + O2 => IC3H7O2 + qf[542] = sc[3] * sc[40]; + qr[542] = 0.0; - // reaction 717: IC3H5CHO + OH => H2O + IC3H5CO - qf[717] = sc[4] * sc[72]; - qr[717] = 0.0; + // reaction 543: IC3H7O2 => C3H6OOH2-1 + qf[543] = sc[52]; + qr[543] = 0.0; - // reaction 718: H2O + IC3H5CO => IC3H5CHO + OH - qf[718] = sc[5] * sc[73]; - qr[718] = 0.0; + // reaction 544: C3H6OOH2-1 => IC3H7O2 + qf[544] = sc[50]; + qr[544] = 0.0; - // reaction 719: HO2 + IC3H5CHO => H2O2 + IC3H5CO - qf[719] = sc[6] * sc[72]; - qr[719] = 0.0; + // reaction 545: C3H6OOH2-1 => C3H6 + HO2 + qf[545] = sc[50]; + qr[545] = 0.0; - // reaction 720: H2O2 + IC3H5CO => HO2 + IC3H5CHO - qf[720] = sc[7] * sc[73]; - qr[720] = 0.0; + // reaction 546: C3H6 + HO2 => C3H6OOH2-1 + qf[546] = sc[6] * sc[41]; + qr[546] = 0.0; - // reaction 721: CH3 + IC3H5CHO => CH4 + IC3H5CO - qf[721] = sc[20] * sc[72]; - qr[721] = 0.0; + // reaction 547: C3H6OOH2-1O2 => C3H6OOH2-1 + O2 + qf[547] = sc[51]; + qr[547] = 0.0; - // reaction 722: CH4 + IC3H5CO => CH3 + IC3H5CHO - qf[722] = sc[19] * sc[73]; - qr[722] = 0.0; + // reaction 548: C3H6OOH2-1 + O2 => C3H6OOH2-1O2 + qf[548] = sc[3] * sc[50]; + qr[548] = 0.0; - // reaction 723: IC3H5CHO + O => IC3H5CO + OH - qf[723] = sc[2] * sc[72]; - qr[723] = 0.0; + // reaction 549: C3H6OOH2-1O2 => C3KET21 + OH + qf[549] = sc[51]; + qr[549] = 0.0; - // reaction 724: IC3H5CO + OH => IC3H5CHO + O - qf[724] = sc[4] * sc[73]; - qr[724] = 0.0; + // reaction 550: C3KET21 + OH => C3H6OOH2-1O2 + qf[550] = sc[4] * sc[53]; + qr[550] = 0.0; - // reaction 725: IC3H5CHO + O2 => HO2 + IC3H5CO - qf[725] = sc[3] * sc[72]; - qr[725] = 0.0; + // reaction 551: C3KET21 => CH2O + CH3CO + OH + qf[551] = sc[53]; + qr[551] = 0.0; - // reaction 726: HO2 + IC3H5CO => IC3H5CHO + O2 - qf[726] = sc[6] * sc[73]; - qr[726] = 0.0; + // reaction 552: C3H5O => C2H3CHO + H + qf[552] = sc[49]; + qr[552] = 0.0; - // reaction 727: H + IC3H5CHO => H2 + IC3H5CO - qf[727] = sc[0] * sc[72]; - qr[727] = 0.0; + // reaction 553: C2H3CHO + H => C3H5O + qf[553] = sc[0] * sc[37]; + qr[553] = 0.0; - // reaction 728: H2 + IC3H5CO => H + IC3H5CHO - qf[728] = sc[1] * sc[73]; - qr[728] = 0.0; + // reaction 554: C3H5O => C2H3 + CH2O + qf[554] = sc[49]; + qr[554] = 0.0; - // reaction 729: IC3H5CO => C3H5-T + CO - qf[729] = sc[73]; - qr[729] = 0.0; + // reaction 555: C2H3 + CH2O => C3H5O + qf[555] = sc[10] * sc[26]; + qr[555] = 0.0; - // reaction 730: C3H5-T + CO => IC3H5CO - qf[730] = sc[8] * sc[44]; - qr[730] = 0.0; + // reaction 556: C3H5O + O2 => C2H3CHO + HO2 + qf[556] = sc[3] * sc[49]; + qr[556] = 0.0; - // reaction 731: HO2 + TC3H6CHO => OH + TC3H6OCHO - qf[731] = sc[6] * sc[67]; - qr[731] = 0.0; + // reaction 557: C2H3CHO + HO2 => C3H5O + O2 + qf[557] = sc[6] * sc[37]; + qr[557] = 0.0; - // reaction 732: OH + TC3H6OCHO => HO2 + TC3H6CHO - qf[732] = sc[4] * sc[74]; - qr[732] = 0.0; + // reaction 558: IC3H7O2 => C3H6 + HO2 + qf[558] = sc[52]; + qr[558] = 0.0; - // reaction 733: TC3H6OCHO => CH3COCH3 + HCO - qf[733] = sc[74]; - qr[733] = 0.0; + // reaction 559: C3H6 + HO2 => IC3H7O2 + qf[559] = sc[6] * sc[41]; + qr[559] = 0.0; - // reaction 734: CH3COCH3 + HCO => TC3H6OCHO - qf[734] = sc[11] * sc[35]; - qr[734] = 0.0; + // reaction 560: SC4H9 => C3H6 + CH3 + qf[560] = sc[55]; + qr[560] = 0.0; - // reaction 735: TC3H6CHO => H + IC3H5CHO - qf[735] = sc[67]; - qr[735] = 0.0; + // reaction 561: C3H6 + CH3 => SC4H9 + qf[561] = sc[20] * sc[41]; + qr[561] = 0.0; - // reaction 736: H + IC3H5CHO => TC3H6CHO - qf[736] = sc[0] * sc[72]; - qr[736] = 0.0; + // reaction 562: HO2 + TC4H9 => OH + TC4H9O + qf[562] = sc[6] * sc[57]; + qr[562] = 0.0; - // reaction 737: TC3H6CHO => H + IC3H6CO - qf[737] = sc[67]; - qr[737] = 0.0; + // reaction 563: OH + TC4H9O => HO2 + TC4H9 + qf[563] = sc[4] * sc[63]; + qr[563] = 0.0; - // reaction 738: H + IC3H6CO => TC3H6CHO - qf[738] = sc[0] * sc[75]; - qr[738] = 0.0; + // reaction 564: CH3O2 + TC4H9 => CH3O + TC4H9O + qf[564] = sc[18] * sc[57]; + qr[564] = 0.0; - // reaction 739: H2 + TC3H6CHO => H + IC3H7CHO - qf[739] = sc[1] * sc[67]; - qr[739] = 0.0; + // reaction 565: CH3O + TC4H9O => CH3O2 + TC4H9 + qf[565] = sc[16] * sc[63]; + qr[565] = 0.0; - // reaction 740: H + IC3H7CHO => H2 + TC3H6CHO - qf[740] = sc[0] * sc[66]; - qr[740] = 0.0; + // reaction 566: IC4H9 => H + IC4H8 + qf[566] = sc[56]; + qr[566] = 0.0; - // reaction 741: IC4H7OOH => IC4H7O + OH - qf[741] = sc[76]; - qr[741] = 0.0; + // reaction 567: H + IC4H8 => IC4H9 + qf[567] = sc[0] * sc[58]; + qr[567] = 0.0; - // reaction 742: IC4H7O + OH => IC4H7OOH - qf[742] = sc[4] * sc[65]; - qr[742] = 0.0; + // reaction 568: IC4H9 => C3H6 + CH3 + qf[568] = sc[56]; + qr[568] = 0.0; - // reaction 743: IC4H7OH => H + IC4H7O - qf[743] = sc[70]; - qr[743] = 0.0; + // reaction 569: C3H6 + CH3 => IC4H9 + qf[569] = sc[20] * sc[41]; + qr[569] = 0.0; - // reaction 744: H + IC4H7O => IC4H7OH - qf[744] = sc[0] * sc[65]; - qr[744] = 0.0; + // reaction 570: TC4H9 => H + IC4H8 + qf[570] = sc[57]; + qr[570] = 0.0; - // reaction 745: H2 + IC4H7O => H + IC4H7OH - qf[745] = sc[1] * sc[65]; - qr[745] = 0.0; + // reaction 571: H + IC4H8 => TC4H9 + qf[571] = sc[0] * sc[58]; + qr[571] = 0.0; - // reaction 746: H + IC4H7OH => H2 + IC4H7O - qf[746] = sc[0] * sc[70]; - qr[746] = 0.0; + // reaction 572: O2 + TC4H9 => HO2 + IC4H8 + qf[572] = sc[3] * sc[57]; + qr[572] = 0.0; - // reaction 747: IC4H7OH => IC4H7 + OH - qf[747] = sc[70]; - qr[747] = 0.0; + // reaction 573: HO2 + IC4H8 => O2 + TC4H9 + qf[573] = sc[6] * sc[58]; + qr[573] = 0.0; - // reaction 748: IC4H7 + OH => IC4H7OH - qf[748] = sc[4] * sc[59]; - qr[748] = 0.0; + // reaction 574: IC4H9 + O2 => HO2 + IC4H8 + qf[574] = sc[3] * sc[56]; + qr[574] = 0.0; - // reaction 749: CH2O + IC4H7O => HCO + IC4H7OH - qf[749] = sc[10] * sc[65]; - qr[749] = 0.0; + // reaction 575: HO2 + IC4H8 => IC4H9 + O2 + qf[575] = sc[6] * sc[58]; + qr[575] = 0.0; - // reaction 750: HCO + IC4H7OH => CH2O + IC4H7O - qf[750] = sc[11] * sc[70]; - qr[750] = 0.0; + // reaction 576: IC4H9O2 => IC4H9 + O2 + qf[576] = sc[61]; + qr[576] = 0.0; - // reaction 751: CH2O + TC3H6CHO => HCO + IC3H7CHO - qf[751] = sc[10] * sc[67]; - qr[751] = 0.0; + // reaction 577: IC4H9 + O2 => IC4H9O2 + qf[577] = sc[3] * sc[56]; + qr[577] = 0.0; - // reaction 752: HCO + IC3H7CHO => CH2O + TC3H6CHO - qf[752] = sc[11] * sc[66]; - qr[752] = 0.0; + // reaction 578: TC4H9O2 => O2 + TC4H9 + qf[578] = sc[60]; + qr[578] = 0.0; - // reaction 753: IC4H8 + TC3H6CHO => IC3H7CHO + IC4H7 - qf[753] = sc[58] * sc[67]; - qr[753] = 0.0; + // reaction 579: O2 + TC4H9 => TC4H9O2 + qf[579] = sc[3] * sc[57]; + qr[579] = 0.0; - // reaction 754: IC3H7CHO + IC4H7 => IC4H8 + TC3H6CHO - qf[754] = sc[59] * sc[66]; - qr[754] = 0.0; + // reaction 580: C3H6 + TC4H9O2 => C3H5-A + TC4H9O2H + qf[580] = sc[41] * sc[60]; + qr[580] = 0.0; - // reaction 755: IC3H6CO + OH => CO2 + IC3H7 - qf[755] = sc[4] * sc[75]; - qr[755] = 0.0; + // reaction 581: C3H5-A + TC4H9O2H => C3H6 + TC4H9O2 + qf[581] = sc[42] * sc[64]; + qr[581] = 0.0; - // reaction 756: CO2 + IC3H7 => IC3H6CO + OH - qf[756] = sc[9] * sc[40]; - qr[756] = 0.0; + // reaction 582: IC4H8 + TC4H9O2 => IC4H7 + TC4H9O2H + qf[582] = sc[58] * sc[60]; + qr[582] = 0.0; - // reaction 757: TC3H6O2CHO => O2 + TC3H6CHO - qf[757] = sc[77]; - qr[757] = 0.0; + // reaction 583: IC4H7 + TC4H9O2H => IC4H8 + TC4H9O2 + qf[583] = sc[59] * sc[64]; + qr[583] = 0.0; - // reaction 758: O2 + TC3H6CHO => TC3H6O2CHO - qf[758] = sc[3] * sc[67]; - qr[758] = 0.0; + // reaction 584: C2H4 + TC4H9O2 => C2H3 + TC4H9O2H + qf[584] = sc[25] * sc[60]; + qr[584] = 0.0; - // reaction 759: O2 + TC3H6CHO => HO2 + IC3H5CHO - qf[759] = sc[3] * sc[67]; - qr[759] = 0.0; + // reaction 585: C2H3 + TC4H9O2H => C2H4 + TC4H9O2 + qf[585] = sc[26] * sc[64]; + qr[585] = 0.0; - // reaction 760: HO2 + IC3H5CHO => O2 + TC3H6CHO - qf[760] = sc[6] * sc[72]; - qr[760] = 0.0; + // reaction 586: CH4 + TC4H9O2 => CH3 + TC4H9O2H + qf[586] = sc[19] * sc[60]; + qr[586] = 0.0; - // reaction 761: O2 + TC3H6CHO => CH3COCH3 + CO + OH - qf[761] = sc[3] * sc[67]; - qr[761] = 0.0; + // reaction 587: CH3 + TC4H9O2H => CH4 + TC4H9O2 + qf[587] = sc[20] * sc[64]; + qr[587] = 0.0; - // reaction 762: HO2 + TC3H6CHO => IC3H7CHO + O2 - qf[762] = sc[6] * sc[67]; - qr[762] = 0.0; + // reaction 588: H2 + TC4H9O2 => H + TC4H9O2H + qf[588] = sc[1] * sc[60]; + qr[588] = 0.0; - // reaction 763: IC3H7CHO + O2 => HO2 + TC3H6CHO - qf[763] = sc[3] * sc[66]; - qr[763] = 0.0; + // reaction 589: H + TC4H9O2H => H2 + TC4H9O2 + qf[589] = sc[0] * sc[64]; + qr[589] = 0.0; - // reaction 764: CH3 + TC3H6CHO => CH4 + IC3H5CHO - qf[764] = sc[20] * sc[67]; - qr[764] = 0.0; + // reaction 590: C2H6 + TC4H9O2 => C2H5 + TC4H9O2H + qf[590] = sc[23] * sc[60]; + qr[590] = 0.0; - // reaction 765: CH4 + IC3H5CHO => CH3 + TC3H6CHO - qf[765] = sc[19] * sc[72]; - qr[765] = 0.0; + // reaction 591: C2H5 + TC4H9O2H => C2H6 + TC4H9O2 + qf[591] = sc[24] * sc[64]; + qr[591] = 0.0; - // reaction 766: IC4H7O + IC4H8 => IC4H7 + IC4H7OH - qf[766] = sc[58] * sc[65]; - qr[766] = 0.0; + // reaction 592: CH3CHO + TC4H9O2 => CH3CO + TC4H9O2H + qf[592] = sc[28] * sc[60]; + qr[592] = 0.0; - // reaction 767: IC4H7 + IC4H7OH => IC4H7O + IC4H8 - qf[767] = sc[59] * sc[70]; - qr[767] = 0.0; + // reaction 593: CH3CO + TC4H9O2H => CH3CHO + TC4H9O2 + qf[593] = sc[29] * sc[64]; + qr[593] = 0.0; - // reaction 768: HO2 + IC4H6OH => CH2CCH2OH + CH2O + OH - qf[768] = sc[6] * sc[71]; - qr[768] = 0.0; + // reaction 594: C2H3CHO + TC4H9O2 => C2H3CO + TC4H9O2H + qf[594] = sc[37] * sc[60]; + qr[594] = 0.0; - // reaction 769: IC4H7OH => CH2CCH2OH + CH3 - qf[769] = sc[70]; - qr[769] = 0.0; + // reaction 595: C2H3CO + TC4H9O2H => C2H3CHO + TC4H9O2 + qf[595] = sc[38] * sc[64]; + qr[595] = 0.0; - // reaction 770: CH2CCH2OH + CH3 => IC4H7OH - qf[770] = sc[20] * sc[78]; - qr[770] = 0.0; + // reaction 596: HO2 + TC4H9O2 => O2 + TC4H9O2H + qf[596] = sc[6] * sc[60]; + qr[596] = 0.0; - // reaction 771: CH2CCH2OH + O2 => CH2O + CH2OH + CO - qf[771] = sc[3] * sc[78]; - qr[771] = 0.0; + // reaction 597: O2 + TC4H9O2H => HO2 + TC4H9O2 + qf[597] = sc[3] * sc[64]; + qr[597] = 0.0; - // reaction 772: CH2CCH2OH => C2H2 + CH2OH - qf[772] = sc[78]; - qr[772] = 0.0; + // reaction 598: H2O2 + TC4H9O2 => HO2 + TC4H9O2H + qf[598] = sc[7] * sc[60]; + qr[598] = 0.0; - // reaction 773: C2H2 + CH2OH => CH2CCH2OH - qf[773] = sc[15] * sc[27]; - qr[773] = 0.0; + // reaction 599: HO2 + TC4H9O2H => H2O2 + TC4H9O2 + qf[599] = sc[6] * sc[64]; + qr[599] = 0.0; - // reaction 774: CH2CCH2OH => C3H4-A + OH - qf[774] = sc[78]; - qr[774] = 0.0; + // reaction 600: CH2O + TC4H9O2 => HCO + TC4H9O2H + qf[600] = sc[10] * sc[60]; + qr[600] = 0.0; - // reaction 775: C3H4-A + OH => CH2CCH2OH - qf[775] = sc[4] * sc[46]; - qr[775] = 0.0; + // reaction 601: HCO + TC4H9O2H => CH2O + TC4H9O2 + qf[601] = sc[11] * sc[64]; + qr[601] = 0.0; - // reaction 776: BC5H11 => CH3 + IC4H8 - qf[776] = sc[79]; - qr[776] = 0.0; + // reaction 602: CH3O2 + TC4H9O2 => CH3O + O2 + TC4H9O + qf[602] = sc[18] * sc[60]; + qr[602] = 0.0; - // reaction 777: CH3 + IC4H8 => BC5H11 - qf[777] = sc[20] * sc[58]; - qr[777] = 0.0; + // reaction 603: C2H5O2 + TC4H9O2 => C2H5O + O2 + TC4H9O + qf[603] = sc[33] * sc[60]; + qr[603] = 0.0; - // reaction 778: BC5H11 => AC5H10 + H - qf[778] = sc[79]; - qr[778] = 0.0; + // reaction 604: 2 TC4H9O2 => O2 + 2 TC4H9O + qf[604] = (sc[60] * sc[60]); + qr[604] = 0.0; - // reaction 779: AC5H10 + H => BC5H11 - qf[779] = sc[0] * sc[80]; - qr[779] = 0.0; + // reaction 605: HO2 + TC4H9O2 => O2 + OH + TC4H9O + qf[605] = sc[6] * sc[60]; + qr[605] = 0.0; - // reaction 780: BC5H11 => BC5H10 + H - qf[780] = sc[79]; - qr[780] = 0.0; + // reaction 606: CH3 + TC4H9O2 => CH3O + TC4H9O + qf[606] = sc[20] * sc[60]; + qr[606] = 0.0; - // reaction 781: BC5H10 + H => BC5H11 - qf[781] = sc[0] * sc[81]; - qr[781] = 0.0; + // reaction 607: CH3O + TC4H9O => CH3 + TC4H9O2 + qf[607] = sc[16] * sc[63]; + qr[607] = 0.0; - // reaction 782: BC5H11 + O2 => AC5H10 + HO2 - qf[782] = sc[3] * sc[79]; - qr[782] = 0.0; + // reaction 608: C2H5 + TC4H9O2 => C2H5O + TC4H9O + qf[608] = sc[24] * sc[60]; + qr[608] = 0.0; - // reaction 783: AC5H10 + HO2 => BC5H11 + O2 - qf[783] = sc[6] * sc[80]; - qr[783] = 0.0; + // reaction 609: C2H5O + TC4H9O => C2H5 + TC4H9O2 + qf[609] = sc[32] * sc[63]; + qr[609] = 0.0; - // reaction 784: BC5H11 + O2 => BC5H10 + HO2 - qf[784] = sc[3] * sc[79]; - qr[784] = 0.0; + // reaction 610: TC4H9 + TC4H9O2 => 2 TC4H9O + qf[610] = sc[57] * sc[60]; + qr[610] = 0.0; - // reaction 785: BC5H10 + HO2 => BC5H11 + O2 - qf[785] = sc[6] * sc[81]; - qr[785] = 0.0; + // reaction 611: 2 TC4H9O => TC4H9 + TC4H9O2 + qf[611] = (sc[63] * sc[63]); + qr[611] = 0.0; - // reaction 786: AC5H10 => CH3 + IC4H7 - qf[786] = sc[80]; - qr[786] = 0.0; + // reaction 612: C3H5-A + TC4H9O2 => C3H5O + TC4H9O + qf[612] = sc[42] * sc[60]; + qr[612] = 0.0; - // reaction 787: CH3 + IC4H7 => AC5H10 - qf[787] = sc[20] * sc[59]; - qr[787] = 0.0; + // reaction 613: C3H5O + TC4H9O => C3H5-A + TC4H9O2 + qf[613] = sc[49] * sc[63]; + qr[613] = 0.0; - // reaction 788: AC5H10 => C2H5 + C3H5-T - qf[788] = sc[80]; - qr[788] = 0.0; + // reaction 614: IC4H7 + TC4H9O2 => IC4H7O + TC4H9O + qf[614] = sc[59] * sc[60]; + qr[614] = 0.0; - // reaction 789: C2H5 + C3H5-T => AC5H10 - qf[789] = sc[24] * sc[44]; - qr[789] = 0.0; + // reaction 615: IC4H7O + TC4H9O => IC4H7 + TC4H9O2 + qf[615] = sc[63] * sc[65]; + qr[615] = 0.0; - // reaction 790: BC5H10 => CH3 + IC4H7 - qf[790] = sc[81]; - qr[790] = 0.0; + // reaction 616: TC4H9O2H => OH + TC4H9O + qf[616] = sc[64]; + qr[616] = 0.0; - // reaction 791: CH3 + IC4H7 => BC5H10 - qf[791] = sc[20] * sc[59]; - qr[791] = 0.0; + // reaction 617: OH + TC4H9O => TC4H9O2H + qf[617] = sc[4] * sc[63]; + qr[617] = 0.0; - // reaction 792: AC5H10 + OH => CH2O + SC4H9 - qf[792] = sc[4] * sc[80]; - qr[792] = 0.0; + // reaction 618: TC4H9O => CH3 + CH3COCH3 + qf[618] = sc[63]; + qr[618] = 0.0; - // reaction 793: CH2O + SC4H9 => AC5H10 + OH - qf[793] = sc[10] * sc[55]; - qr[793] = 0.0; + // reaction 619: CH3 + CH3COCH3 => TC4H9O + qf[619] = sc[20] * sc[35]; + qr[619] = 0.0; - // reaction 794: BC5H10 + OH => CH3CHO + IC3H7 - qf[794] = sc[4] * sc[81]; - qr[794] = 0.0; + // reaction 620: IC3H7CHO => H + TC3H6CHO + qf[620] = sc[66]; + qr[620] = 0.0; - // reaction 795: CH3CHO + IC3H7 => BC5H10 + OH - qf[795] = sc[28] * sc[40]; - qr[795] = 0.0; + // reaction 621: H + TC3H6CHO => IC3H7CHO + qf[621] = sc[0] * sc[67]; + qr[621] = 0.0; - // reaction 796: CC5H10 + OH => CH2O + IC4H9 - qf[796] = sc[4] * sc[82]; - qr[796] = 0.0; + // reaction 622: IC3H7CHO => HCO + IC3H7 + qf[622] = sc[66]; + qr[622] = 0.0; - // reaction 797: CH2O + IC4H9 => CC5H10 + OH - qf[797] = sc[10] * sc[56]; - qr[797] = 0.0; + // reaction 623: HCO + IC3H7 => IC3H7CHO + qf[623] = sc[11] * sc[40]; + qr[623] = 0.0; - // reaction 798: AC5H10 + O => HCO + SC4H9 - qf[798] = sc[2] * sc[80]; - qr[798] = 0.0; + // reaction 624: HO2 + IC3H7CHO => H2O2 + TC3H6CHO + qf[624] = sc[6] * sc[66]; + qr[624] = 0.0; - // reaction 799: HCO + SC4H9 => AC5H10 + O - qf[799] = sc[11] * sc[55]; - qr[799] = 0.0; + // reaction 625: H2O2 + TC3H6CHO => HO2 + IC3H7CHO + qf[625] = sc[7] * sc[67]; + qr[625] = 0.0; - // reaction 800: AC5H10 + O => CH3CO + IC3H7 - qf[800] = sc[2] * sc[80]; - qr[800] = 0.0; + // reaction 626: IC3H7CHO + OH => H2O + TC3H6CHO + qf[626] = sc[4] * sc[66]; + qr[626] = 0.0; - // reaction 801: CH3CO + IC3H7 => AC5H10 + O - qf[801] = sc[29] * sc[40]; - qr[801] = 0.0; + // reaction 627: H2O + TC3H6CHO => IC3H7CHO + OH + qf[627] = sc[5] * sc[67]; + qr[627] = 0.0; - // reaction 802: AC5H10 + O => HCO + IC4H9 - qf[802] = sc[2] * sc[80]; - qr[802] = 0.0; + // reaction 628: IC4H9O2 => IC4H8O2H-I + qf[628] = sc[61]; + qr[628] = 0.0; - // reaction 803: HCO + IC4H9 => AC5H10 + O - qf[803] = sc[11] * sc[56]; - qr[803] = 0.0; + // reaction 629: IC4H8O2H-I => IC4H9O2 + qf[629] = sc[62]; + qr[629] = 0.0; - // reaction 804: AC5H10 + H => AC5H9-C + H2 - qf[804] = sc[0] * sc[80]; - qr[804] = 0.0; + // reaction 630: IC4H9O2 => HO2 + IC4H8 + qf[630] = sc[61]; + qr[630] = 0.0; - // reaction 805: AC5H9-C + H2 => AC5H10 + H - qf[805] = sc[1] * sc[83]; - qr[805] = 0.0; + // reaction 631: HO2 + IC4H8 => IC4H9O2 + qf[631] = sc[6] * sc[58]; + qr[631] = 0.0; - // reaction 806: AC5H10 + OH => AC5H9-C + H2O - qf[806] = sc[4] * sc[80]; - qr[806] = 0.0; + // reaction 632: TC4H9O2 => HO2 + IC4H8 + qf[632] = sc[60]; + qr[632] = 0.0; - // reaction 807: AC5H9-C + H2O => AC5H10 + OH - qf[807] = sc[5] * sc[83]; - qr[807] = 0.0; + // reaction 633: HO2 + IC4H8 => TC4H9O2 + qf[633] = sc[6] * sc[58]; + qr[633] = 0.0; - // reaction 808: AC5H10 + CH3 => AC5H9-C + CH4 - qf[808] = sc[20] * sc[80]; - qr[808] = 0.0; + // reaction 634: IC4H8OOH-IO2 => IC4H8O2H-I + O2 + qf[634] = sc[68]; + qr[634] = 0.0; - // reaction 809: AC5H9-C + CH4 => AC5H10 + CH3 - qf[809] = sc[19] * sc[83]; - qr[809] = 0.0; + // reaction 635: IC4H8O2H-I + O2 => IC4H8OOH-IO2 + qf[635] = sc[3] * sc[62]; + qr[635] = 0.0; - // reaction 810: AC5H10 + HO2 => AC5H9-C + H2O2 - qf[810] = sc[6] * sc[80]; - qr[810] = 0.0; + // reaction 636: IC4H8OOH-IO2 => IC4KETII + OH + qf[636] = sc[68]; + qr[636] = 0.0; - // reaction 811: AC5H9-C + H2O2 => AC5H10 + HO2 - qf[811] = sc[7] * sc[83]; - qr[811] = 0.0; + // reaction 637: IC4KETII + OH => IC4H8OOH-IO2 + qf[637] = sc[4] * sc[69]; + qr[637] = 0.0; - // reaction 812: AC5H10 + CH3O2 => AC5H9-C + CH3O2H - qf[812] = sc[18] * sc[80]; - qr[812] = 0.0; + // reaction 638: IC4KETII => C2H5CO + CH2O + OH + qf[638] = sc[69]; + qr[638] = 0.0; - // reaction 813: AC5H9-C + CH3O2H => AC5H10 + CH3O2 - qf[813] = sc[17] * sc[83]; - qr[813] = 0.0; + // reaction 639: IC4H8O2H-I => C3H6 + CH2O + OH + qf[639] = sc[62]; + qr[639] = 0.0; - // reaction 814: BC5H10 + H => AC5H9-C + H2 - qf[814] = sc[0] * sc[81]; - qr[814] = 0.0; + // reaction 640: IC4H8 => C3H5-T + CH3 + qf[640] = sc[58]; + qr[640] = 0.0; - // reaction 815: AC5H9-C + H2 => BC5H10 + H - qf[815] = sc[1] * sc[83]; - qr[815] = 0.0; + // reaction 641: C3H5-T + CH3 => IC4H8 + qf[641] = sc[20] * sc[44]; + qr[641] = 0.0; - // reaction 816: BC5H10 + H => CC5H9-B + H2 - qf[816] = sc[0] * sc[81]; - qr[816] = 0.0; + // reaction 642: IC4H8 => H + IC4H7 + qf[642] = sc[58]; + qr[642] = 0.0; - // reaction 817: CC5H9-B + H2 => BC5H10 + H - qf[817] = sc[1] * sc[84]; - qr[817] = 0.0; + // reaction 643: H + IC4H7 => IC4H8 + qf[643] = sc[0] * sc[59]; + qr[643] = 0.0; - // reaction 818: BC5H10 + OH => AC5H9-C + H2O - qf[818] = sc[4] * sc[81]; - qr[818] = 0.0; + // reaction 644: H + IC4H8 => C3H6 + CH3 + qf[644] = sc[0] * sc[58]; + qr[644] = 0.0; - // reaction 819: AC5H9-C + H2O => BC5H10 + OH - qf[819] = sc[5] * sc[83]; - qr[819] = 0.0; + // reaction 645: C3H6 + CH3 => H + IC4H8 + qf[645] = sc[20] * sc[41]; + qr[645] = 0.0; - // reaction 820: BC5H10 + OH => CC5H9-B + H2O - qf[820] = sc[4] * sc[81]; - qr[820] = 0.0; + // reaction 646: H + IC4H8 => H2 + IC4H7 + qf[646] = sc[0] * sc[58]; + qr[646] = 0.0; - // reaction 821: CC5H9-B + H2O => BC5H10 + OH - qf[821] = sc[5] * sc[84]; - qr[821] = 0.0; + // reaction 647: H2 + IC4H7 => H + IC4H8 + qf[647] = sc[1] * sc[59]; + qr[647] = 0.0; - // reaction 822: BC5H10 + CH3 => AC5H9-C + CH4 - qf[822] = sc[20] * sc[81]; - qr[822] = 0.0; + // reaction 648: IC4H8 + O => CH2CO + 2 CH3 + qf[648] = sc[2] * sc[58]; + qr[648] = 0.0; - // reaction 823: AC5H9-C + CH4 => BC5H10 + CH3 - qf[823] = sc[19] * sc[83]; - qr[823] = 0.0; + // reaction 649: IC4H8 + O => 2 H + IC3H6CO + qf[649] = sc[2] * sc[58]; + qr[649] = 0.0; - // reaction 824: BC5H10 + CH3 => CC5H9-B + CH4 - qf[824] = sc[20] * sc[81]; - qr[824] = 0.0; + // reaction 650: IC4H8 + O => IC4H7 + OH + qf[650] = sc[2] * sc[58]; + qr[650] = 0.0; - // reaction 825: CC5H9-B + CH4 => BC5H10 + CH3 - qf[825] = sc[19] * sc[84]; - qr[825] = 0.0; + // reaction 651: IC4H7 + OH => IC4H8 + O + qf[651] = sc[4] * sc[59]; + qr[651] = 0.0; - // reaction 826: BC5H10 + HO2 => AC5H9-C + H2O2 - qf[826] = sc[6] * sc[81]; - qr[826] = 0.0; + // reaction 652: CH3 + IC4H8 => CH4 + IC4H7 + qf[652] = sc[20] * sc[58]; + qr[652] = 0.0; - // reaction 827: AC5H9-C + H2O2 => BC5H10 + HO2 - qf[827] = sc[7] * sc[83]; - qr[827] = 0.0; + // reaction 653: CH4 + IC4H7 => CH3 + IC4H8 + qf[653] = sc[19] * sc[59]; + qr[653] = 0.0; - // reaction 828: BC5H10 + HO2 => CC5H9-B + H2O2 - qf[828] = sc[6] * sc[81]; - qr[828] = 0.0; + // reaction 654: HO2 + IC4H8 => H2O2 + IC4H7 + qf[654] = sc[6] * sc[58]; + qr[654] = 0.0; - // reaction 829: CC5H9-B + H2O2 => BC5H10 + HO2 - qf[829] = sc[7] * sc[84]; - qr[829] = 0.0; + // reaction 655: H2O2 + IC4H7 => HO2 + IC4H8 + qf[655] = sc[7] * sc[59]; + qr[655] = 0.0; - // reaction 830: BC5H10 + CH3O2 => AC5H9-C + CH3O2H - qf[830] = sc[18] * sc[81]; - qr[830] = 0.0; + // reaction 656: IC4H8 + O2CHO => HO2CHO + IC4H7 + qf[656] = sc[13] * sc[58]; + qr[656] = 0.0; - // reaction 831: AC5H9-C + CH3O2H => BC5H10 + CH3O2 - qf[831] = sc[17] * sc[83]; - qr[831] = 0.0; + // reaction 657: HO2CHO + IC4H7 => IC4H8 + O2CHO + qf[657] = sc[12] * sc[59]; + qr[657] = 0.0; - // reaction 832: BC5H10 + CH3O2 => CC5H9-B + CH3O2H - qf[832] = sc[18] * sc[81]; - qr[832] = 0.0; + // reaction 658: IC4H8 + O2 => HO2 + IC4H7 + qf[658] = sc[3] * sc[58]; + qr[658] = 0.0; - // reaction 833: CC5H9-B + CH3O2H => BC5H10 + CH3O2 - qf[833] = sc[17] * sc[84]; - qr[833] = 0.0; + // reaction 659: HO2 + IC4H7 => IC4H8 + O2 + qf[659] = sc[6] * sc[59]; + qr[659] = 0.0; - // reaction 834: CC5H10 + H => CC5H9-B + H2 - qf[834] = sc[0] * sc[82]; - qr[834] = 0.0; + // reaction 660: C3H5-A + IC4H8 => C3H6 + IC4H7 + qf[660] = sc[42] * sc[58]; + qr[660] = 0.0; - // reaction 835: CC5H9-B + H2 => CC5H10 + H - qf[835] = sc[1] * sc[84]; - qr[835] = 0.0; + // reaction 661: C3H6 + IC4H7 => C3H5-A + IC4H8 + qf[661] = sc[41] * sc[59]; + qr[661] = 0.0; - // reaction 836: CC5H10 + OH => CC5H9-B + H2O - qf[836] = sc[4] * sc[82]; - qr[836] = 0.0; + // reaction 662: C3H5-S + IC4H8 => C3H6 + IC4H7 + qf[662] = sc[43] * sc[58]; + qr[662] = 0.0; - // reaction 837: CC5H9-B + H2O => CC5H10 + OH - qf[837] = sc[5] * sc[84]; - qr[837] = 0.0; + // reaction 663: C3H6 + IC4H7 => C3H5-S + IC4H8 + qf[663] = sc[41] * sc[59]; + qr[663] = 0.0; - // reaction 838: CC5H10 + CH3 => CC5H9-B + CH4 - qf[838] = sc[20] * sc[82]; - qr[838] = 0.0; + // reaction 664: C3H5-T + IC4H8 => C3H6 + IC4H7 + qf[664] = sc[44] * sc[58]; + qr[664] = 0.0; - // reaction 839: CC5H9-B + CH4 => CC5H10 + CH3 - qf[839] = sc[19] * sc[84]; - qr[839] = 0.0; + // reaction 665: C3H6 + IC4H7 => C3H5-T + IC4H8 + qf[665] = sc[41] * sc[59]; + qr[665] = 0.0; - // reaction 840: CC5H10 + HO2 => CC5H9-B + H2O2 - qf[840] = sc[6] * sc[82]; - qr[840] = 0.0; + // reaction 666: IC4H8 + OH => H2O + IC4H7 + qf[666] = sc[4] * sc[58]; + qr[666] = 0.0; - // reaction 841: CC5H9-B + H2O2 => CC5H10 + HO2 - qf[841] = sc[7] * sc[84]; - qr[841] = 0.0; + // reaction 667: H2O + IC4H7 => IC4H8 + OH + qf[667] = sc[5] * sc[59]; + qr[667] = 0.0; - // reaction 842: CC5H10 + CH3O2 => CC5H9-B + CH3O2H - qf[842] = sc[18] * sc[82]; - qr[842] = 0.0; + // reaction 668: IC4H8 + O => HCO + IC3H7 + qf[668] = sc[2] * sc[58]; + qr[668] = 0.0; - // reaction 843: CC5H9-B + CH3O2H => CC5H10 + CH3O2 - qf[843] = sc[17] * sc[84]; - qr[843] = 0.0; + // reaction 669: HCO + IC3H7 => IC4H8 + O + qf[669] = sc[11] * sc[40]; + qr[669] = 0.0; - // reaction 844: AC5H9-C + HO2 => AC5H9O-C + OH - qf[844] = sc[6] * sc[83]; - qr[844] = 0.0; + // reaction 670: CH3O2 + IC4H8 => CH3O2H + IC4H7 + qf[670] = sc[18] * sc[58]; + qr[670] = 0.0; - // reaction 845: AC5H9O-C + OH => AC5H9-C + HO2 - qf[845] = sc[4] * sc[85]; - qr[845] = 0.0; + // reaction 671: CH3O2H + IC4H7 => CH3O2 + IC4H8 + qf[671] = sc[17] * sc[59]; + qr[671] = 0.0; - // reaction 846: AC5H9-C + CH3O2 => AC5H9O-C + CH3O - qf[846] = sc[18] * sc[83]; - qr[846] = 0.0; + // reaction 672: IC4H7 + O2 => IC3H5CHO + OH + qf[672] = sc[3] * sc[59]; + qr[672] = 0.0; - // reaction 847: AC5H9O-C + CH3O => AC5H9-C + CH3O2 - qf[847] = sc[16] * sc[85]; - qr[847] = 0.0; + // reaction 673: IC3H5CHO + OH => IC4H7 + O2 + qf[673] = sc[4] * sc[72]; + qr[673] = 0.0; - // reaction 848: AC5H9-C + C2H5O2 => AC5H9O-C + C2H5O - qf[848] = sc[33] * sc[83]; - qr[848] = 0.0; + // reaction 674: IC4H7 + O2 => CH2O + CH3COCH2 + qf[674] = sc[3] * sc[59]; + qr[674] = 0.0; - // reaction 849: AC5H9O-C + C2H5O => AC5H9-C + C2H5O2 - qf[849] = sc[32] * sc[85]; - qr[849] = 0.0; + // reaction 675: CH2O + CH3COCH2 => IC4H7 + O2 + qf[675] = sc[10] * sc[36]; + qr[675] = 0.0; - // reaction 850: CC5H9-B + HO2 => CC5H9O-B + OH - qf[850] = sc[6] * sc[84]; - qr[850] = 0.0; + // reaction 676: IC4H7 + O2 => C3H4-A + CH2O + OH + qf[676] = sc[3] * sc[59]; + qr[676] = 0.0; - // reaction 851: CC5H9O-B + OH => CC5H9-B + HO2 - qf[851] = sc[4] * sc[86]; - qr[851] = 0.0; + // reaction 677: IC4H7 + O => H + IC3H5CHO + qf[677] = sc[2] * sc[59]; + qr[677] = 0.0; - // reaction 852: CC5H9-B + CH3O2 => CC5H9O-B + CH3O - qf[852] = sc[18] * sc[84]; - qr[852] = 0.0; + // reaction 678: H + IC3H5CHO => IC4H7 + O + qf[678] = sc[0] * sc[72]; + qr[678] = 0.0; - // reaction 853: CC5H9O-B + CH3O => CC5H9-B + CH3O2 - qf[853] = sc[16] * sc[86]; - qr[853] = 0.0; + // reaction 679: IC4H7 => C3H4-A + CH3 + qf[679] = sc[59]; + qr[679] = 0.0; - // reaction 854: C2H5O2 + CC5H9-B => C2H5O + CC5H9O-B - qf[854] = sc[33] * sc[84]; - qr[854] = 0.0; - - // reaction 855: C2H5O + CC5H9O-B => C2H5O2 + CC5H9-B - qf[855] = sc[32] * sc[86]; - qr[855] = 0.0; + // reaction 680: C3H4-A + CH3 => IC4H7 + qf[680] = sc[20] * sc[46]; + qr[680] = 0.0; - // reaction 856: AC5H9O-C => C3H5-T + CH3CHO - qf[856] = sc[85]; - qr[856] = 0.0; + // reaction 681: CH3O2 + IC4H7 => CH3O + IC4H7O + qf[681] = sc[18] * sc[59]; + qr[681] = 0.0; - // reaction 857: C3H5-T + CH3CHO => AC5H9O-C - qf[857] = sc[28] * sc[44]; - qr[857] = 0.0; + // reaction 682: CH3O + IC4H7O => CH3O2 + IC4H7 + qf[682] = sc[16] * sc[65]; + qr[682] = 0.0; - // reaction 858: CC5H9O-B => C2H3 + CH3COCH3 - qf[858] = sc[86]; - qr[858] = 0.0; + // reaction 683: HO2 + IC4H7 => IC4H7O + OH + qf[683] = sc[6] * sc[59]; + qr[683] = 0.0; - // reaction 859: C2H3 + CH3COCH3 => CC5H9O-B - qf[859] = sc[26] * sc[35]; - qr[859] = 0.0; + // reaction 684: IC4H7O + OH => HO2 + IC4H7 + qf[684] = sc[4] * sc[65]; + qr[684] = 0.0; - // reaction 860: CH3CHCHO => C2H3CHO + H - qf[860] = sc[87]; - qr[860] = 0.0; + // reaction 685: IC4H7O => C3H5-T + CH2O + qf[685] = sc[65]; + qr[685] = 0.0; - // reaction 861: C2H3CHO + H => CH3CHCHO - qf[861] = sc[0] * sc[37]; - qr[861] = 0.0; + // reaction 686: C3H5-T + CH2O => IC4H7O + qf[686] = sc[10] * sc[44]; + qr[686] = 0.0; - // reaction 862: CH3CHCHO => CH3CHCO + H - qf[862] = sc[87]; - qr[862] = 0.0; + // reaction 687: IC4H7O => IC4H6OH + qf[687] = sc[65]; + qr[687] = 0.0; - // reaction 863: CH3CHCO + H => CH3CHCHO - qf[863] = sc[0] * sc[54]; - qr[863] = 0.0; + // reaction 688: IC4H6OH => IC4H7O + qf[688] = sc[71]; + qr[688] = 0.0; - // reaction 864: CC6H12 + OH => CH3CHO + IC4H9 - qf[864] = sc[4] * sc[89]; - qr[864] = 0.0; + // reaction 689: IC4H7O => H + IC3H5CHO + qf[689] = sc[65]; + qr[689] = 0.0; - // reaction 865: CC6H12 + O => CH3CO + IC4H9 - qf[865] = sc[2] * sc[89]; - qr[865] = 0.0; + // reaction 690: H + IC3H5CHO => IC4H7O + qf[690] = sc[0] * sc[72]; + qr[690] = 0.0; - // reaction 866: BC6H12 => CC5H9-B + CH3 - qf[866] = sc[88]; - qr[866] = 0.0; + // reaction 691: H2 + IC4H6OH => H + IC4H7OH + qf[691] = sc[1] * sc[71]; + qr[691] = 0.0; - // reaction 867: CC5H9-B + CH3 => BC6H12 - qf[867] = sc[20] * sc[84]; - qr[867] = 0.0; + // reaction 692: H + IC4H7OH => H2 + IC4H6OH + qf[692] = sc[0] * sc[70]; + qr[692] = 0.0; - // reaction 868: C5H10-2 + O => C3H6 + CH3CHO - qf[868] = sc[2] * sc[90]; - qr[868] = 0.0; + // reaction 693: HO2 + IC4H6OH => IC4H7OH + O2 + qf[693] = sc[6] * sc[71]; + qr[693] = 0.0; - // reaction 869: C3H6 + CH3CHO => C5H10-2 + O - qf[869] = sc[28] * sc[41]; - qr[869] = 0.0; + // reaction 694: IC4H7OH + O2 => HO2 + IC4H6OH + qf[694] = sc[3] * sc[70]; + qr[694] = 0.0; - // reaction 870: IC4H7-I1 => C3H4-P + CH3 - qf[870] = sc[91]; - qr[870] = 0.0; + // reaction 695: CH2O + IC4H6OH => HCO + IC4H7OH + qf[695] = sc[10] * sc[71]; + qr[695] = 0.0; - // reaction 871: C3H4-P + CH3 => IC4H7-I1 - qf[871] = sc[20] * sc[45]; - qr[871] = 0.0; + // reaction 696: HCO + IC4H7OH => CH2O + IC4H6OH + qf[696] = sc[11] * sc[70]; + qr[696] = 0.0; - // reaction 872: YC7H15 => IC3H7 + IC4H8 - qf[872] = sc[92]; - qr[872] = 0.0; + // reaction 697: IC4H6OH + IC4H8 => IC4H7 + IC4H7OH + qf[697] = sc[58] * sc[71]; + qr[697] = 0.0; - // reaction 873: IC3H7 + IC4H8 => YC7H15 - qf[873] = sc[40] * sc[58]; - qr[873] = 0.0; + // reaction 698: IC4H7 + IC4H7OH => IC4H6OH + IC4H8 + qf[698] = sc[59] * sc[70]; + qr[698] = 0.0; - // reaction 874: YC7H15 => H + XC7H14 - qf[874] = sc[92]; - qr[874] = 0.0; + // reaction 699: IC4H7OH => H + IC4H6OH + qf[699] = sc[70]; + qr[699] = 0.0; - // reaction 875: H + XC7H14 => YC7H15 - qf[875] = sc[0] * sc[93]; - qr[875] = 0.0; + // reaction 700: H + IC4H6OH => IC4H7OH + qf[700] = sc[0] * sc[71]; + qr[700] = 0.0; - // reaction 876: YC7H15 => H + YC7H14 - qf[876] = sc[92]; - qr[876] = 0.0; + // reaction 701: HO2 + IC4H7OH => H2O2 + IC4H6OH + qf[701] = sc[6] * sc[70]; + qr[701] = 0.0; - // reaction 877: H + YC7H14 => YC7H15 - qf[877] = sc[0] * sc[94]; - qr[877] = 0.0; + // reaction 702: H2O2 + IC4H6OH => HO2 + IC4H7OH + qf[702] = sc[7] * sc[71]; + qr[702] = 0.0; - // reaction 878: O2 + YC7H15 => HO2 + XC7H14 - qf[878] = sc[3] * sc[92]; - qr[878] = 0.0; + // reaction 703: IC4H6OH => C3H4-A + CH2OH + qf[703] = sc[71]; + qr[703] = 0.0; - // reaction 879: HO2 + XC7H14 => O2 + YC7H15 - qf[879] = sc[6] * sc[93]; - qr[879] = 0.0; + // reaction 704: C3H4-A + CH2OH => IC4H6OH + qf[704] = sc[15] * sc[46]; + qr[704] = 0.0; - // reaction 880: O2 + YC7H15 => HO2 + YC7H14 - qf[880] = sc[3] * sc[92]; - qr[880] = 0.0; + // reaction 705: IC4H7O + O2 => HO2 + IC3H5CHO + qf[705] = sc[3] * sc[65]; + qr[705] = 0.0; - // reaction 881: HO2 + YC7H14 => O2 + YC7H15 - qf[881] = sc[6] * sc[94]; - qr[881] = 0.0; + // reaction 706: HO2 + IC3H5CHO => IC4H7O + O2 + qf[706] = sc[6] * sc[72]; + qr[706] = 0.0; - // reaction 882: XC7H14 => IC3H7 + IC4H7 - qf[882] = sc[93]; - qr[882] = 0.0; + // reaction 707: HO2 + IC4H7O => H2O2 + IC3H5CHO + qf[707] = sc[6] * sc[65]; + qr[707] = 0.0; - // reaction 883: IC3H7 + IC4H7 => XC7H14 - qf[883] = sc[40] * sc[59]; - qr[883] = 0.0; + // reaction 708: H2O2 + IC3H5CHO => HO2 + IC4H7O + qf[708] = sc[7] * sc[72]; + qr[708] = 0.0; - // reaction 884: OH + XC7H14 => CH3COCH3 + IC4H9 - qf[884] = sc[4] * sc[93]; - qr[884] = 0.0; + // reaction 709: CH3 + IC4H7O => CH4 + IC3H5CHO + qf[709] = sc[20] * sc[65]; + qr[709] = 0.0; - // reaction 885: OH + YC7H14 => CH3COCH3 + IC4H9 - qf[885] = sc[4] * sc[94]; - qr[885] = 0.0; + // reaction 710: CH4 + IC3H5CHO => CH3 + IC4H7O + qf[710] = sc[19] * sc[72]; + qr[710] = 0.0; - // reaction 886: O + XC7H14 => CC6H12 + CH2O - qf[886] = sc[2] * sc[93]; - qr[886] = 0.0; + // reaction 711: IC4H7O + O => IC3H5CHO + OH + qf[711] = sc[2] * sc[65]; + qr[711] = 0.0; - // reaction 887: O + YC7H14 => CH3COCH3 + IC4H8 - qf[887] = sc[2] * sc[94]; - qr[887] = 0.0; + // reaction 712: IC3H5CHO + OH => IC4H7O + O + qf[712] = sc[4] * sc[72]; + qr[712] = 0.0; - // reaction 888: H + XC7H14 => H2 + XC7H13-Z - qf[888] = sc[0] * sc[93]; - qr[888] = 0.0; + // reaction 713: IC4H7O + OH => H2O + IC3H5CHO + qf[713] = sc[4] * sc[65]; + qr[713] = 0.0; - // reaction 889: H2 + XC7H13-Z => H + XC7H14 - qf[889] = sc[1] * sc[95]; - qr[889] = 0.0; + // reaction 714: H2O + IC3H5CHO => IC4H7O + OH + qf[714] = sc[5] * sc[72]; + qr[714] = 0.0; - // reaction 890: OH + XC7H14 => H2O + XC7H13-Z - qf[890] = sc[4] * sc[93]; - qr[890] = 0.0; + // reaction 715: H + IC4H7O => H2 + IC3H5CHO + qf[715] = sc[0] * sc[65]; + qr[715] = 0.0; - // reaction 891: H2O + XC7H13-Z => OH + XC7H14 - qf[891] = sc[5] * sc[95]; - qr[891] = 0.0; + // reaction 716: H2 + IC3H5CHO => H + IC4H7O + qf[716] = sc[1] * sc[72]; + qr[716] = 0.0; - // reaction 892: CH3 + XC7H14 => CH4 + XC7H13-Z - qf[892] = sc[20] * sc[93]; - qr[892] = 0.0; + // reaction 717: IC3H5CHO + OH => H2O + IC3H5CO + qf[717] = sc[4] * sc[72]; + qr[717] = 0.0; - // reaction 893: CH4 + XC7H13-Z => CH3 + XC7H14 - qf[893] = sc[19] * sc[95]; - qr[893] = 0.0; + // reaction 718: H2O + IC3H5CO => IC3H5CHO + OH + qf[718] = sc[5] * sc[73]; + qr[718] = 0.0; - // reaction 894: HO2 + XC7H14 => H2O2 + XC7H13-Z - qf[894] = sc[6] * sc[93]; - qr[894] = 0.0; + // reaction 719: HO2 + IC3H5CHO => H2O2 + IC3H5CO + qf[719] = sc[6] * sc[72]; + qr[719] = 0.0; - // reaction 895: H2O2 + XC7H13-Z => HO2 + XC7H14 - qf[895] = sc[7] * sc[95]; - qr[895] = 0.0; + // reaction 720: H2O2 + IC3H5CO => HO2 + IC3H5CHO + qf[720] = sc[7] * sc[73]; + qr[720] = 0.0; - // reaction 896: CH3O2 + XC7H14 => CH3O2H + XC7H13-Z - qf[896] = sc[18] * sc[93]; - qr[896] = 0.0; + // reaction 721: CH3 + IC3H5CHO => CH4 + IC3H5CO + qf[721] = sc[20] * sc[72]; + qr[721] = 0.0; - // reaction 897: CH3O2H + XC7H13-Z => CH3O2 + XC7H14 - qf[897] = sc[17] * sc[95]; - qr[897] = 0.0; + // reaction 722: CH4 + IC3H5CO => CH3 + IC3H5CHO + qf[722] = sc[19] * sc[73]; + qr[722] = 0.0; - // reaction 898: H + YC7H14 => H2 + XC7H13-Z - qf[898] = sc[0] * sc[94]; - qr[898] = 0.0; + // reaction 723: IC3H5CHO + O => IC3H5CO + OH + qf[723] = sc[2] * sc[72]; + qr[723] = 0.0; - // reaction 899: H2 + XC7H13-Z => H + YC7H14 - qf[899] = sc[1] * sc[95]; - qr[899] = 0.0; + // reaction 724: IC3H5CO + OH => IC3H5CHO + O + qf[724] = sc[4] * sc[73]; + qr[724] = 0.0; - // reaction 900: H + YC7H14 => H2 + YC7H13-Y2 - qf[900] = sc[0] * sc[94]; - qr[900] = 0.0; + // reaction 725: IC3H5CHO + O2 => HO2 + IC3H5CO + qf[725] = sc[3] * sc[72]; + qr[725] = 0.0; - // reaction 901: H2 + YC7H13-Y2 => H + YC7H14 - qf[901] = sc[1] * sc[96]; - qr[901] = 0.0; + // reaction 726: HO2 + IC3H5CO => IC3H5CHO + O2 + qf[726] = sc[6] * sc[73]; + qr[726] = 0.0; - // reaction 902: OH + YC7H14 => H2O + XC7H13-Z - qf[902] = sc[4] * sc[94]; - qr[902] = 0.0; + // reaction 727: H + IC3H5CHO => H2 + IC3H5CO + qf[727] = sc[0] * sc[72]; + qr[727] = 0.0; - // reaction 903: H2O + XC7H13-Z => OH + YC7H14 - qf[903] = sc[5] * sc[95]; - qr[903] = 0.0; + // reaction 728: H2 + IC3H5CO => H + IC3H5CHO + qf[728] = sc[1] * sc[73]; + qr[728] = 0.0; - // reaction 904: OH + YC7H14 => H2O + YC7H13-Y2 - qf[904] = sc[4] * sc[94]; - qr[904] = 0.0; + // reaction 729: IC3H5CO => C3H5-T + CO + qf[729] = sc[73]; + qr[729] = 0.0; - // reaction 905: H2O + YC7H13-Y2 => OH + YC7H14 - qf[905] = sc[5] * sc[96]; - qr[905] = 0.0; + // reaction 730: C3H5-T + CO => IC3H5CO + qf[730] = sc[8] * sc[44]; + qr[730] = 0.0; - // reaction 906: XC7H13-Z => ACC6H10 + CH3 - qf[906] = sc[95]; - qr[906] = 0.0; + // reaction 731: HO2 + TC3H6CHO => OH + TC3H6OCHO + qf[731] = sc[6] * sc[67]; + qr[731] = 0.0; - // reaction 907: ACC6H10 + CH3 => XC7H13-Z - qf[907] = sc[20] * sc[99]; - qr[907] = 0.0; + // reaction 732: OH + TC3H6OCHO => HO2 + TC3H6CHO + qf[732] = sc[4] * sc[74]; + qr[732] = 0.0; - // reaction 908: HO2 + YC7H13-Y2 => OH + YC7H13O-Y2 - qf[908] = sc[6] * sc[96]; - qr[908] = 0.0; + // reaction 733: TC3H6OCHO => CH3COCH3 + HCO + qf[733] = sc[74]; + qr[733] = 0.0; - // reaction 909: OH + YC7H13O-Y2 => HO2 + YC7H13-Y2 - qf[909] = sc[4] * sc[97]; - qr[909] = 0.0; + // reaction 734: CH3COCH3 + HCO => TC3H6OCHO + qf[734] = sc[11] * sc[35]; + qr[734] = 0.0; - // reaction 910: CH3O2 + YC7H13-Y2 => CH3O + YC7H13O-Y2 - qf[910] = sc[18] * sc[96]; - qr[910] = 0.0; + // reaction 735: TC3H6CHO => H + IC3H5CHO + qf[735] = sc[67]; + qr[735] = 0.0; - // reaction 911: CH3O + YC7H13O-Y2 => CH3O2 + YC7H13-Y2 - qf[911] = sc[16] * sc[97]; - qr[911] = 0.0; + // reaction 736: H + IC3H5CHO => TC3H6CHO + qf[736] = sc[0] * sc[72]; + qr[736] = 0.0; - // reaction 912: C2H5O2 + YC7H13-Y2 => C2H5O + YC7H13O-Y2 - qf[912] = sc[33] * sc[96]; - qr[912] = 0.0; + // reaction 737: TC3H6CHO => H + IC3H6CO + qf[737] = sc[67]; + qr[737] = 0.0; - // reaction 913: C2H5O + YC7H13O-Y2 => C2H5O2 + YC7H13-Y2 - qf[913] = sc[32] * sc[97]; - qr[913] = 0.0; + // reaction 738: H + IC3H6CO => TC3H6CHO + qf[738] = sc[0] * sc[75]; + qr[738] = 0.0; - // reaction 914: YC7H13O-Y2 => CH3COCH3 + IC4H7-I1 - qf[914] = sc[97]; - qr[914] = 0.0; + // reaction 739: H2 + TC3H6CHO => H + IC3H7CHO + qf[739] = sc[1] * sc[67]; + qr[739] = 0.0; - // reaction 915: CH3COCH3 + IC4H7-I1 => YC7H13O-Y2 - qf[915] = sc[35] * sc[91]; - qr[915] = 0.0; + // reaction 740: H + IC3H7CHO => H2 + TC3H6CHO + qf[740] = sc[0] * sc[66]; + qr[740] = 0.0; - // reaction 916: YC7H15O2 => O2 + YC7H15 - qf[916] = sc[98]; - qr[916] = 0.0; + // reaction 741: IC4H7OOH => IC4H7O + OH + qf[741] = sc[76]; + qr[741] = 0.0; - // reaction 917: O2 + YC7H15 => YC7H15O2 - qf[917] = sc[3] * sc[92]; - qr[917] = 0.0; + // reaction 742: IC4H7O + OH => IC4H7OOH + qf[742] = sc[4] * sc[65]; + qr[742] = 0.0; - // reaction 918: YC7H15O2 => HO2 + XC7H14 - qf[918] = sc[98]; - qr[918] = 0.0; + // reaction 743: IC4H7OH => H + IC4H7O + qf[743] = sc[70]; + qr[743] = 0.0; - // reaction 919: HO2 + XC7H14 => YC7H15O2 - qf[919] = sc[6] * sc[93]; - qr[919] = 0.0; + // reaction 744: H + IC4H7O => IC4H7OH + qf[744] = sc[0] * sc[65]; + qr[744] = 0.0; - // reaction 920: YC7H15O2 => HO2 + YC7H14 - qf[920] = sc[98]; - qr[920] = 0.0; + // reaction 745: H2 + IC4H7O => H + IC4H7OH + qf[745] = sc[1] * sc[65]; + qr[745] = 0.0; - // reaction 921: HO2 + YC7H14 => YC7H15O2 - qf[921] = sc[6] * sc[94]; - qr[921] = 0.0; + // reaction 746: H + IC4H7OH => H2 + IC4H7O + qf[746] = sc[0] * sc[70]; + qr[746] = 0.0; - // reaction 922: ACC6H10 + OH => ACC6H9-A + H2O - qf[922] = sc[4] * sc[99]; - qr[922] = 0.0; + // reaction 747: IC4H7OH => IC4H7 + OH + qf[747] = sc[70]; + qr[747] = 0.0; - // reaction 923: ACC6H9-A + H2O => ACC6H10 + OH - qf[923] = sc[5] * sc[100]; - qr[923] = 0.0; + // reaction 748: IC4H7 + OH => IC4H7OH + qf[748] = sc[4] * sc[59]; + qr[748] = 0.0; - // reaction 924: ACC6H10 + OH => ACC6H9-D + H2O - qf[924] = sc[4] * sc[99]; - qr[924] = 0.0; + // reaction 749: CH2O + IC4H7O => HCO + IC4H7OH + qf[749] = sc[10] * sc[65]; + qr[749] = 0.0; - // reaction 925: ACC6H9-D + H2O => ACC6H10 + OH - qf[925] = sc[5] * sc[101]; - qr[925] = 0.0; + // reaction 750: HCO + IC4H7OH => CH2O + IC4H7O + qf[750] = sc[11] * sc[70]; + qr[750] = 0.0; - // reaction 926: ACC6H10 + HO2 => ACC6H9-A + H2O2 - qf[926] = sc[6] * sc[99]; - qr[926] = 0.0; + // reaction 751: CH2O + TC3H6CHO => HCO + IC3H7CHO + qf[751] = sc[10] * sc[67]; + qr[751] = 0.0; - // reaction 927: ACC6H9-A + H2O2 => ACC6H10 + HO2 - qf[927] = sc[7] * sc[100]; - qr[927] = 0.0; + // reaction 752: HCO + IC3H7CHO => CH2O + TC3H6CHO + qf[752] = sc[11] * sc[66]; + qr[752] = 0.0; - // reaction 928: ACC6H10 + HO2 => ACC6H9-D + H2O2 - qf[928] = sc[6] * sc[99]; - qr[928] = 0.0; + // reaction 753: IC4H8 + TC3H6CHO => IC3H7CHO + IC4H7 + qf[753] = sc[58] * sc[67]; + qr[753] = 0.0; - // reaction 929: ACC6H9-D + H2O2 => ACC6H10 + HO2 - qf[929] = sc[7] * sc[101]; - qr[929] = 0.0; + // reaction 754: IC3H7CHO + IC4H7 => IC4H8 + TC3H6CHO + qf[754] = sc[59] * sc[66]; + qr[754] = 0.0; - // reaction 930: ACC6H10 + CH3O2 => ACC6H9-A + CH3O2H - qf[930] = sc[18] * sc[99]; - qr[930] = 0.0; + // reaction 755: IC3H6CO + OH => CO2 + IC3H7 + qf[755] = sc[4] * sc[75]; + qr[755] = 0.0; - // reaction 931: ACC6H9-A + CH3O2H => ACC6H10 + CH3O2 - qf[931] = sc[17] * sc[100]; - qr[931] = 0.0; + // reaction 756: CO2 + IC3H7 => IC3H6CO + OH + qf[756] = sc[9] * sc[40]; + qr[756] = 0.0; - // reaction 932: ACC6H10 + CH3O2 => ACC6H9-D + CH3O2H - qf[932] = sc[18] * sc[99]; - qr[932] = 0.0; + // reaction 757: TC3H6O2CHO => O2 + TC3H6CHO + qf[757] = sc[77]; + qr[757] = 0.0; - // reaction 933: ACC6H9-D + CH3O2H => ACC6H10 + CH3O2 - qf[933] = sc[17] * sc[101]; - qr[933] = 0.0; + // reaction 758: O2 + TC3H6CHO => TC3H6O2CHO + qf[758] = sc[3] * sc[67]; + qr[758] = 0.0; - // reaction 934: ACC6H9-A => C3H4-A + C3H5-S - qf[934] = sc[100]; - qr[934] = 0.0; + // reaction 759: O2 + TC3H6CHO => HO2 + IC3H5CHO + qf[759] = sc[3] * sc[67]; + qr[759] = 0.0; - // reaction 935: C3H4-A + C3H5-S => ACC6H9-A - qf[935] = sc[43] * sc[46]; - qr[935] = 0.0; + // reaction 760: HO2 + IC3H5CHO => O2 + TC3H6CHO + qf[760] = sc[6] * sc[72]; + qr[760] = 0.0; - // reaction 936: ACC6H9-D + HO2 => C2H3 + IC3H5CHO + OH - qf[936] = sc[6] * sc[101]; - qr[936] = 0.0; + // reaction 761: O2 + TC3H6CHO => CH3COCH3 + CO + OH + qf[761] = sc[3] * sc[67]; + qr[761] = 0.0; - // reaction 937: NEOC5H11 => CH3 + IC4H8 - qf[937] = sc[102]; - qr[937] = 0.0; + // reaction 762: HO2 + TC3H6CHO => IC3H7CHO + O2 + qf[762] = sc[6] * sc[67]; + qr[762] = 0.0; - // reaction 938: CH3 + IC4H8 => NEOC5H11 - qf[938] = sc[20] * sc[58]; - qr[938] = 0.0; + // reaction 763: IC3H7CHO + O2 => HO2 + TC3H6CHO + qf[763] = sc[3] * sc[66]; + qr[763] = 0.0; - // reaction 939: NEOC5H11O2 => NEOC5H11 + O2 - qf[939] = sc[103]; - qr[939] = 0.0; + // reaction 764: CH3 + TC3H6CHO => CH4 + IC3H5CHO + qf[764] = sc[20] * sc[67]; + qr[764] = 0.0; - // reaction 940: NEOC5H11 + O2 => NEOC5H11O2 - qf[940] = sc[3] * sc[102]; - qr[940] = 0.0; + // reaction 765: CH4 + IC3H5CHO => CH3 + TC3H6CHO + qf[765] = sc[19] * sc[72]; + qr[765] = 0.0; - // reaction 941: NEOC5H11O2 => NEOC5H10OOH - qf[941] = sc[103]; - qr[941] = 0.0; + // reaction 766: IC4H7O + IC4H8 => IC4H7 + IC4H7OH + qf[766] = sc[58] * sc[65]; + qr[766] = 0.0; - // reaction 942: NEOC5H10OOH => NEOC5H11O2 - qf[942] = sc[104]; - qr[942] = 0.0; + // reaction 767: IC4H7 + IC4H7OH => IC4H7O + IC4H8 + qf[767] = sc[59] * sc[70]; + qr[767] = 0.0; - // reaction 943: NEOC5H10OOH => CH2O + IC4H8 + OH - qf[943] = sc[104]; - qr[943] = 0.0; + // reaction 768: HO2 + IC4H6OH => CH2CCH2OH + CH2O + OH + qf[768] = sc[6] * sc[71]; + qr[768] = 0.0; - // reaction 944: NEOC5H10OOH => CH3 + IC4H7OOH - qf[944] = sc[104]; - qr[944] = 0.0; + // reaction 769: IC4H7OH => CH2CCH2OH + CH3 + qf[769] = sc[70]; + qr[769] = 0.0; - // reaction 945: CH3 + IC4H7OOH => NEOC5H10OOH - qf[945] = sc[20] * sc[76]; - qr[945] = 0.0; + // reaction 770: CH2CCH2OH + CH3 => IC4H7OH + qf[770] = sc[20] * sc[78]; + qr[770] = 0.0; - // reaction 946: HO2 + TC4H9CHO => H2O2 + TC4H9CO - qf[946] = sc[6] * sc[105]; - qr[946] = 0.0; + // reaction 771: CH2CCH2OH + O2 => CH2O + CH2OH + CO + qf[771] = sc[3] * sc[78]; + qr[771] = 0.0; - // reaction 947: H2O2 + TC4H9CO => HO2 + TC4H9CHO - qf[947] = sc[7] * sc[106]; - qr[947] = 0.0; + // reaction 772: CH2CCH2OH => C2H2 + CH2OH + qf[772] = sc[78]; + qr[772] = 0.0; - // reaction 948: CH3 + TC4H9CHO => CH4 + TC4H9CO - qf[948] = sc[20] * sc[105]; - qr[948] = 0.0; + // reaction 773: C2H2 + CH2OH => CH2CCH2OH + qf[773] = sc[15] * sc[27]; + qr[773] = 0.0; - // reaction 949: CH4 + TC4H9CO => CH3 + TC4H9CHO - qf[949] = sc[19] * sc[106]; - qr[949] = 0.0; + // reaction 774: CH2CCH2OH => C3H4-A + OH + qf[774] = sc[78]; + qr[774] = 0.0; - // reaction 950: O + TC4H9CHO => OH + TC4H9CO - qf[950] = sc[2] * sc[105]; - qr[950] = 0.0; + // reaction 775: C3H4-A + OH => CH2CCH2OH + qf[775] = sc[4] * sc[46]; + qr[775] = 0.0; - // reaction 951: OH + TC4H9CO => O + TC4H9CHO - qf[951] = sc[4] * sc[106]; - qr[951] = 0.0; + // reaction 776: BC5H11 => CH3 + IC4H8 + qf[776] = sc[79]; + qr[776] = 0.0; - // reaction 952: O2 + TC4H9CHO => HO2 + TC4H9CO - qf[952] = sc[3] * sc[105]; - qr[952] = 0.0; + // reaction 777: CH3 + IC4H8 => BC5H11 + qf[777] = sc[20] * sc[58]; + qr[777] = 0.0; - // reaction 953: HO2 + TC4H9CO => O2 + TC4H9CHO - qf[953] = sc[6] * sc[106]; - qr[953] = 0.0; + // reaction 778: BC5H11 => AC5H10 + H + qf[778] = sc[79]; + qr[778] = 0.0; - // reaction 954: OH + TC4H9CHO => H2O + TC4H9CO - qf[954] = sc[4] * sc[105]; - qr[954] = 0.0; + // reaction 779: AC5H10 + H => BC5H11 + qf[779] = sc[0] * sc[80]; + qr[779] = 0.0; - // reaction 955: H2O + TC4H9CO => OH + TC4H9CHO - qf[955] = sc[5] * sc[106]; - qr[955] = 0.0; + // reaction 780: BC5H11 => BC5H10 + H + qf[780] = sc[79]; + qr[780] = 0.0; - // reaction 956: TC4H9CO => CO + TC4H9 - qf[956] = sc[106]; - qr[956] = 0.0; + // reaction 781: BC5H10 + H => BC5H11 + qf[781] = sc[0] * sc[81]; + qr[781] = 0.0; - // reaction 957: CO + TC4H9 => TC4H9CO - qf[957] = sc[8] * sc[57]; - qr[957] = 0.0; + // reaction 782: BC5H11 + O2 => AC5H10 + HO2 + qf[782] = sc[3] * sc[79]; + qr[782] = 0.0; - // reaction 958: IC8H18 => AC8H17 + H - qf[958] = sc[107]; - qr[958] = 0.0; + // reaction 783: AC5H10 + HO2 => BC5H11 + O2 + qf[783] = sc[6] * sc[80]; + qr[783] = 0.0; - // reaction 959: AC8H17 + H => IC8H18 - qf[959] = sc[0] * sc[108]; - qr[959] = 0.0; + // reaction 784: BC5H11 + O2 => BC5H10 + HO2 + qf[784] = sc[3] * sc[79]; + qr[784] = 0.0; - // reaction 960: IC8H18 => BC8H17 + H - qf[960] = sc[107]; - qr[960] = 0.0; + // reaction 785: BC5H10 + HO2 => BC5H11 + O2 + qf[785] = sc[6] * sc[81]; + qr[785] = 0.0; - // reaction 961: BC8H17 + H => IC8H18 - qf[961] = sc[0] * sc[109]; - qr[961] = 0.0; + // reaction 786: AC5H10 => CH3 + IC4H7 + qf[786] = sc[80]; + qr[786] = 0.0; - // reaction 962: IC8H18 => CC8H17 + H - qf[962] = sc[107]; - qr[962] = 0.0; + // reaction 787: CH3 + IC4H7 => AC5H10 + qf[787] = sc[20] * sc[59]; + qr[787] = 0.0; - // reaction 963: CC8H17 + H => IC8H18 - qf[963] = sc[0] * sc[110]; - qr[963] = 0.0; + // reaction 788: AC5H10 => C2H5 + C3H5-T + qf[788] = sc[80]; + qr[788] = 0.0; - // reaction 964: IC8H18 => DC8H17 + H - qf[964] = sc[107]; - qr[964] = 0.0; + // reaction 789: C2H5 + C3H5-T => AC5H10 + qf[789] = sc[24] * sc[44]; + qr[789] = 0.0; - // reaction 965: DC8H17 + H => IC8H18 - qf[965] = sc[0] * sc[111]; - qr[965] = 0.0; + // reaction 790: BC5H10 => CH3 + IC4H7 + qf[790] = sc[81]; + qr[790] = 0.0; - // reaction 966: IC8H18 => CH3 + YC7H15 - qf[966] = sc[107]; - qr[966] = 0.0; + // reaction 791: CH3 + IC4H7 => BC5H10 + qf[791] = sc[20] * sc[59]; + qr[791] = 0.0; - // reaction 967: CH3 + YC7H15 => IC8H18 - qf[967] = sc[20] * sc[92]; - qr[967] = 0.0; + // reaction 792: AC5H10 + OH => CH2O + SC4H9 + qf[792] = sc[4] * sc[80]; + qr[792] = 0.0; - // reaction 968: IC8H18 => IC4H9 + TC4H9 - qf[968] = sc[107]; - qr[968] = 0.0; + // reaction 793: CH2O + SC4H9 => AC5H10 + OH + qf[793] = sc[10] * sc[55]; + qr[793] = 0.0; - // reaction 969: IC4H9 + TC4H9 => IC8H18 - qf[969] = sc[56] * sc[57]; - qr[969] = 0.0; + // reaction 794: BC5H10 + OH => CH3CHO + IC3H7 + qf[794] = sc[4] * sc[81]; + qr[794] = 0.0; - // reaction 970: IC8H18 => IC3H7 + NEOC5H11 - qf[970] = sc[107]; - qr[970] = 0.0; + // reaction 795: CH3CHO + IC3H7 => BC5H10 + OH + qf[795] = sc[28] * sc[40]; + qr[795] = 0.0; - // reaction 971: IC3H7 + NEOC5H11 => IC8H18 - qf[971] = sc[40] * sc[102]; - qr[971] = 0.0; + // reaction 796: CC5H10 + OH => CH2O + IC4H9 + qf[796] = sc[4] * sc[82]; + qr[796] = 0.0; - // reaction 972: H + IC8H18 => AC8H17 + H2 - qf[972] = sc[0] * sc[107]; - qr[972] = 0.0; + // reaction 797: CH2O + IC4H9 => CC5H10 + OH + qf[797] = sc[10] * sc[56]; + qr[797] = 0.0; - // reaction 973: AC8H17 + H2 => H + IC8H18 - qf[973] = sc[1] * sc[108]; - qr[973] = 0.0; + // reaction 798: AC5H10 + O => HCO + SC4H9 + qf[798] = sc[2] * sc[80]; + qr[798] = 0.0; - // reaction 974: H + IC8H18 => BC8H17 + H2 - qf[974] = sc[0] * sc[107]; - qr[974] = 0.0; + // reaction 799: HCO + SC4H9 => AC5H10 + O + qf[799] = sc[11] * sc[55]; + qr[799] = 0.0; - // reaction 975: BC8H17 + H2 => H + IC8H18 - qf[975] = sc[1] * sc[109]; - qr[975] = 0.0; + // reaction 800: AC5H10 + O => CH3CO + IC3H7 + qf[800] = sc[2] * sc[80]; + qr[800] = 0.0; - // reaction 976: H + IC8H18 => CC8H17 + H2 - qf[976] = sc[0] * sc[107]; - qr[976] = 0.0; + // reaction 801: CH3CO + IC3H7 => AC5H10 + O + qf[801] = sc[29] * sc[40]; + qr[801] = 0.0; - // reaction 977: CC8H17 + H2 => H + IC8H18 - qf[977] = sc[1] * sc[110]; - qr[977] = 0.0; + // reaction 802: AC5H10 + O => HCO + IC4H9 + qf[802] = sc[2] * sc[80]; + qr[802] = 0.0; - // reaction 978: H + IC8H18 => DC8H17 + H2 - qf[978] = sc[0] * sc[107]; - qr[978] = 0.0; + // reaction 803: HCO + IC4H9 => AC5H10 + O + qf[803] = sc[11] * sc[56]; + qr[803] = 0.0; - // reaction 979: DC8H17 + H2 => H + IC8H18 - qf[979] = sc[1] * sc[111]; - qr[979] = 0.0; + // reaction 804: AC5H10 + H => AC5H9-C + H2 + qf[804] = sc[0] * sc[80]; + qr[804] = 0.0; - // reaction 980: IC8H18 + O => AC8H17 + OH - qf[980] = sc[2] * sc[107]; - qr[980] = 0.0; + // reaction 805: AC5H9-C + H2 => AC5H10 + H + qf[805] = sc[1] * sc[83]; + qr[805] = 0.0; - // reaction 981: AC8H17 + OH => IC8H18 + O - qf[981] = sc[4] * sc[108]; - qr[981] = 0.0; + // reaction 806: AC5H10 + OH => AC5H9-C + H2O + qf[806] = sc[4] * sc[80]; + qr[806] = 0.0; - // reaction 982: IC8H18 + O => BC8H17 + OH - qf[982] = sc[2] * sc[107]; - qr[982] = 0.0; + // reaction 807: AC5H9-C + H2O => AC5H10 + OH + qf[807] = sc[5] * sc[83]; + qr[807] = 0.0; - // reaction 983: BC8H17 + OH => IC8H18 + O - qf[983] = sc[4] * sc[109]; - qr[983] = 0.0; + // reaction 808: AC5H10 + CH3 => AC5H9-C + CH4 + qf[808] = sc[20] * sc[80]; + qr[808] = 0.0; - // reaction 984: IC8H18 + O => CC8H17 + OH - qf[984] = sc[2] * sc[107]; - qr[984] = 0.0; + // reaction 809: AC5H9-C + CH4 => AC5H10 + CH3 + qf[809] = sc[19] * sc[83]; + qr[809] = 0.0; - // reaction 985: CC8H17 + OH => IC8H18 + O - qf[985] = sc[4] * sc[110]; - qr[985] = 0.0; + // reaction 810: AC5H10 + HO2 => AC5H9-C + H2O2 + qf[810] = sc[6] * sc[80]; + qr[810] = 0.0; - // reaction 986: IC8H18 + O => DC8H17 + OH - qf[986] = sc[2] * sc[107]; - qr[986] = 0.0; + // reaction 811: AC5H9-C + H2O2 => AC5H10 + HO2 + qf[811] = sc[7] * sc[83]; + qr[811] = 0.0; - // reaction 987: DC8H17 + OH => IC8H18 + O - qf[987] = sc[4] * sc[111]; - qr[987] = 0.0; + // reaction 812: AC5H10 + CH3O2 => AC5H9-C + CH3O2H + qf[812] = sc[18] * sc[80]; + qr[812] = 0.0; - // reaction 988: IC8H18 + OH <=> AC8H17 + H2O - qf[988] = sc[4] * sc[107]; - qr[988] = sc[5] * sc[108]; + // reaction 813: AC5H9-C + CH3O2H => AC5H10 + CH3O2 + qf[813] = sc[17] * sc[83]; + qr[813] = 0.0; - // reaction 989: IC8H18 + OH => BC8H17 + H2O - qf[989] = sc[4] * sc[107]; - qr[989] = 0.0; + // reaction 814: BC5H10 + H => AC5H9-C + H2 + qf[814] = sc[0] * sc[81]; + qr[814] = 0.0; - // reaction 990: BC8H17 + H2O => IC8H18 + OH - qf[990] = sc[5] * sc[109]; - qr[990] = 0.0; + // reaction 815: AC5H9-C + H2 => BC5H10 + H + qf[815] = sc[1] * sc[83]; + qr[815] = 0.0; - // reaction 991: IC8H18 + OH => CC8H17 + H2O - qf[991] = sc[4] * sc[107]; - qr[991] = 0.0; + // reaction 816: BC5H10 + H => CC5H9-B + H2 + qf[816] = sc[0] * sc[81]; + qr[816] = 0.0; - // reaction 992: CC8H17 + H2O => IC8H18 + OH - qf[992] = sc[5] * sc[110]; - qr[992] = 0.0; + // reaction 817: CC5H9-B + H2 => BC5H10 + H + qf[817] = sc[1] * sc[84]; + qr[817] = 0.0; - // reaction 993: IC8H18 + OH => DC8H17 + H2O - qf[993] = sc[4] * sc[107]; - qr[993] = 0.0; + // reaction 818: BC5H10 + OH => AC5H9-C + H2O + qf[818] = sc[4] * sc[81]; + qr[818] = 0.0; - // reaction 994: DC8H17 + H2O => IC8H18 + OH - qf[994] = sc[5] * sc[111]; - qr[994] = 0.0; + // reaction 819: AC5H9-C + H2O => BC5H10 + OH + qf[819] = sc[5] * sc[83]; + qr[819] = 0.0; - // reaction 995: CH3 + IC8H18 => AC8H17 + CH4 - qf[995] = sc[20] * sc[107]; - qr[995] = 0.0; + // reaction 820: BC5H10 + OH => CC5H9-B + H2O + qf[820] = sc[4] * sc[81]; + qr[820] = 0.0; - // reaction 996: AC8H17 + CH4 => CH3 + IC8H18 - qf[996] = sc[19] * sc[108]; - qr[996] = 0.0; + // reaction 821: CC5H9-B + H2O => BC5H10 + OH + qf[821] = sc[5] * sc[84]; + qr[821] = 0.0; - // reaction 997: CH3 + IC8H18 => BC8H17 + CH4 - qf[997] = sc[20] * sc[107]; - qr[997] = 0.0; + // reaction 822: BC5H10 + CH3 => AC5H9-C + CH4 + qf[822] = sc[20] * sc[81]; + qr[822] = 0.0; - // reaction 998: BC8H17 + CH4 => CH3 + IC8H18 - qf[998] = sc[19] * sc[109]; - qr[998] = 0.0; + // reaction 823: AC5H9-C + CH4 => BC5H10 + CH3 + qf[823] = sc[19] * sc[83]; + qr[823] = 0.0; - // reaction 999: CH3 + IC8H18 => CC8H17 + CH4 - qf[999] = sc[20] * sc[107]; - qr[999] = 0.0; + // reaction 824: BC5H10 + CH3 => CC5H9-B + CH4 + qf[824] = sc[20] * sc[81]; + qr[824] = 0.0; - // reaction 1000: CC8H17 + CH4 => CH3 + IC8H18 - qf[1000] = sc[19] * sc[110]; - qr[1000] = 0.0; + // reaction 825: CC5H9-B + CH4 => BC5H10 + CH3 + qf[825] = sc[19] * sc[84]; + qr[825] = 0.0; - // reaction 1001: CH3 + IC8H18 => CH4 + DC8H17 - qf[1001] = sc[20] * sc[107]; - qr[1001] = 0.0; + // reaction 826: BC5H10 + HO2 => AC5H9-C + H2O2 + qf[826] = sc[6] * sc[81]; + qr[826] = 0.0; - // reaction 1002: CH4 + DC8H17 => CH3 + IC8H18 - qf[1002] = sc[19] * sc[111]; - qr[1002] = 0.0; + // reaction 827: AC5H9-C + H2O2 => BC5H10 + HO2 + qf[827] = sc[7] * sc[83]; + qr[827] = 0.0; - // reaction 1003: HO2 + IC8H18 <=> AC8H17 + H2O2 - qf[1003] = sc[6] * sc[107]; - qr[1003] = sc[7] * sc[108]; + // reaction 828: BC5H10 + HO2 => CC5H9-B + H2O2 + qf[828] = sc[6] * sc[81]; + qr[828] = 0.0; - // reaction 1004: HO2 + IC8H18 <=> BC8H17 + H2O2 - qf[1004] = sc[6] * sc[107]; - qr[1004] = sc[7] * sc[109]; + // reaction 829: CC5H9-B + H2O2 => BC5H10 + HO2 + qf[829] = sc[7] * sc[84]; + qr[829] = 0.0; - // reaction 1005: HO2 + IC8H18 <=> CC8H17 + H2O2 - qf[1005] = sc[6] * sc[107]; - qr[1005] = sc[7] * sc[110]; + // reaction 830: BC5H10 + CH3O2 => AC5H9-C + CH3O2H + qf[830] = sc[18] * sc[81]; + qr[830] = 0.0; - // reaction 1006: HO2 + IC8H18 <=> DC8H17 + H2O2 - qf[1006] = sc[6] * sc[107]; - qr[1006] = sc[7] * sc[111]; + // reaction 831: AC5H9-C + CH3O2H => BC5H10 + CH3O2 + qf[831] = sc[17] * sc[83]; + qr[831] = 0.0; - // reaction 1007: IC8H18 + O2 => AC8H17 + HO2 - qf[1007] = sc[3] * sc[107]; - qr[1007] = 0.0; + // reaction 832: BC5H10 + CH3O2 => CC5H9-B + CH3O2H + qf[832] = sc[18] * sc[81]; + qr[832] = 0.0; - // reaction 1008: AC8H17 + HO2 => IC8H18 + O2 - qf[1008] = sc[6] * sc[108]; - qr[1008] = 0.0; + // reaction 833: CC5H9-B + CH3O2H => BC5H10 + CH3O2 + qf[833] = sc[17] * sc[84]; + qr[833] = 0.0; - // reaction 1009: IC8H18 + O2 => BC8H17 + HO2 - qf[1009] = sc[3] * sc[107]; - qr[1009] = 0.0; + // reaction 834: CC5H10 + H => CC5H9-B + H2 + qf[834] = sc[0] * sc[82]; + qr[834] = 0.0; - // reaction 1010: BC8H17 + HO2 => IC8H18 + O2 - qf[1010] = sc[6] * sc[109]; - qr[1010] = 0.0; + // reaction 835: CC5H9-B + H2 => CC5H10 + H + qf[835] = sc[1] * sc[84]; + qr[835] = 0.0; - // reaction 1011: IC8H18 + O2 => CC8H17 + HO2 - qf[1011] = sc[3] * sc[107]; - qr[1011] = 0.0; + // reaction 836: CC5H10 + OH => CC5H9-B + H2O + qf[836] = sc[4] * sc[82]; + qr[836] = 0.0; - // reaction 1012: CC8H17 + HO2 => IC8H18 + O2 - qf[1012] = sc[6] * sc[110]; - qr[1012] = 0.0; + // reaction 837: CC5H9-B + H2O => CC5H10 + OH + qf[837] = sc[5] * sc[84]; + qr[837] = 0.0; - // reaction 1013: IC8H18 + O2 => DC8H17 + HO2 - qf[1013] = sc[3] * sc[107]; - qr[1013] = 0.0; + // reaction 838: CC5H10 + CH3 => CC5H9-B + CH4 + qf[838] = sc[20] * sc[82]; + qr[838] = 0.0; - // reaction 1014: DC8H17 + HO2 => IC8H18 + O2 - qf[1014] = sc[6] * sc[111]; - qr[1014] = 0.0; + // reaction 839: CC5H9-B + CH4 => CC5H10 + CH3 + qf[839] = sc[19] * sc[84]; + qr[839] = 0.0; - // reaction 1015: C2H5 + IC8H18 => AC8H17 + C2H6 - qf[1015] = sc[24] * sc[107]; - qr[1015] = 0.0; + // reaction 840: CC5H10 + HO2 => CC5H9-B + H2O2 + qf[840] = sc[6] * sc[82]; + qr[840] = 0.0; - // reaction 1016: AC8H17 + C2H6 => C2H5 + IC8H18 - qf[1016] = sc[23] * sc[108]; - qr[1016] = 0.0; + // reaction 841: CC5H9-B + H2O2 => CC5H10 + HO2 + qf[841] = sc[7] * sc[84]; + qr[841] = 0.0; - // reaction 1017: C2H5 + IC8H18 => BC8H17 + C2H6 - qf[1017] = sc[24] * sc[107]; - qr[1017] = 0.0; + // reaction 842: CC5H10 + CH3O2 => CC5H9-B + CH3O2H + qf[842] = sc[18] * sc[82]; + qr[842] = 0.0; - // reaction 1018: BC8H17 + C2H6 => C2H5 + IC8H18 - qf[1018] = sc[23] * sc[109]; - qr[1018] = 0.0; + // reaction 843: CC5H9-B + CH3O2H => CC5H10 + CH3O2 + qf[843] = sc[17] * sc[84]; + qr[843] = 0.0; - // reaction 1019: C2H5 + IC8H18 => C2H6 + CC8H17 - qf[1019] = sc[24] * sc[107]; - qr[1019] = 0.0; + // reaction 844: AC5H9-C + HO2 => AC5H9O-C + OH + qf[844] = sc[6] * sc[83]; + qr[844] = 0.0; - // reaction 1020: C2H6 + CC8H17 => C2H5 + IC8H18 - qf[1020] = sc[23] * sc[110]; - qr[1020] = 0.0; + // reaction 845: AC5H9O-C + OH => AC5H9-C + HO2 + qf[845] = sc[4] * sc[85]; + qr[845] = 0.0; - // reaction 1021: C2H5 + IC8H18 => C2H6 + DC8H17 - qf[1021] = sc[24] * sc[107]; - qr[1021] = 0.0; + // reaction 846: AC5H9-C + CH3O2 => AC5H9O-C + CH3O + qf[846] = sc[18] * sc[83]; + qr[846] = 0.0; - // reaction 1022: C2H6 + DC8H17 => C2H5 + IC8H18 - qf[1022] = sc[23] * sc[111]; - qr[1022] = 0.0; + // reaction 847: AC5H9O-C + CH3O => AC5H9-C + CH3O2 + qf[847] = sc[16] * sc[85]; + qr[847] = 0.0; - // reaction 1023: C2H3 + IC8H18 => AC8H17 + C2H4 - qf[1023] = sc[26] * sc[107]; - qr[1023] = 0.0; + // reaction 848: AC5H9-C + C2H5O2 => AC5H9O-C + C2H5O + qf[848] = sc[33] * sc[83]; + qr[848] = 0.0; - // reaction 1024: AC8H17 + C2H4 => C2H3 + IC8H18 - qf[1024] = sc[25] * sc[108]; - qr[1024] = 0.0; + // reaction 849: AC5H9O-C + C2H5O => AC5H9-C + C2H5O2 + qf[849] = sc[32] * sc[85]; + qr[849] = 0.0; - // reaction 1025: C2H3 + IC8H18 => BC8H17 + C2H4 - qf[1025] = sc[26] * sc[107]; - qr[1025] = 0.0; - - // reaction 1026: BC8H17 + C2H4 => C2H3 + IC8H18 - qf[1026] = sc[25] * sc[109]; - qr[1026] = 0.0; + // reaction 850: CC5H9-B + HO2 => CC5H9O-B + OH + qf[850] = sc[6] * sc[84]; + qr[850] = 0.0; - // reaction 1027: C2H3 + IC8H18 => C2H4 + CC8H17 - qf[1027] = sc[26] * sc[107]; - qr[1027] = 0.0; + // reaction 851: CC5H9O-B + OH => CC5H9-B + HO2 + qf[851] = sc[4] * sc[86]; + qr[851] = 0.0; - // reaction 1028: C2H4 + CC8H17 => C2H3 + IC8H18 - qf[1028] = sc[25] * sc[110]; - qr[1028] = 0.0; + // reaction 852: CC5H9-B + CH3O2 => CC5H9O-B + CH3O + qf[852] = sc[18] * sc[84]; + qr[852] = 0.0; - // reaction 1029: C2H3 + IC8H18 => C2H4 + DC8H17 - qf[1029] = sc[26] * sc[107]; - qr[1029] = 0.0; + // reaction 853: CC5H9O-B + CH3O => CC5H9-B + CH3O2 + qf[853] = sc[16] * sc[86]; + qr[853] = 0.0; - // reaction 1030: C2H4 + DC8H17 => C2H3 + IC8H18 - qf[1030] = sc[25] * sc[111]; - qr[1030] = 0.0; + // reaction 854: C2H5O2 + CC5H9-B => C2H5O + CC5H9O-B + qf[854] = sc[33] * sc[84]; + qr[854] = 0.0; - // reaction 1031: CH3 + XC7H14 => AC8H17 - qf[1031] = sc[20] * sc[93]; - qr[1031] = 0.0; + // reaction 855: C2H5O + CC5H9O-B => C2H5O2 + CC5H9-B + qf[855] = sc[32] * sc[86]; + qr[855] = 0.0; - // reaction 1032: AC8H17 => CH3 + XC7H14 - qf[1032] = sc[108]; - qr[1032] = 0.0; + // reaction 856: AC5H9O-C => C3H5-T + CH3CHO + qf[856] = sc[85]; + qr[856] = 0.0; - // reaction 1033: IC4H8 + IC4H9 => AC8H17 - qf[1033] = sc[56] * sc[58]; - qr[1033] = 0.0; + // reaction 857: C3H5-T + CH3CHO => AC5H9O-C + qf[857] = sc[28] * sc[44]; + qr[857] = 0.0; - // reaction 1034: AC8H17 => IC4H8 + IC4H9 - qf[1034] = sc[108]; - qr[1034] = 0.0; + // reaction 858: CC5H9O-B => C2H3 + CH3COCH3 + qf[858] = sc[86]; + qr[858] = 0.0; - // reaction 1035: CH3 + YC7H14 => BC8H17 - qf[1035] = sc[20] * sc[94]; - qr[1035] = 0.0; + // reaction 859: C2H3 + CH3COCH3 => CC5H9O-B + qf[859] = sc[26] * sc[35]; + qr[859] = 0.0; - // reaction 1036: BC8H17 => CH3 + YC7H14 - qf[1036] = sc[109]; - qr[1036] = 0.0; + // reaction 860: CH3CHCHO => C2H3CHO + H + qf[860] = sc[87]; + qr[860] = 0.0; - // reaction 1037: IC4H8 + TC4H9 => CC8H17 - qf[1037] = sc[57] * sc[58]; - qr[1037] = 0.0; + // reaction 861: C2H3CHO + H => CH3CHCHO + qf[861] = sc[0] * sc[37]; + qr[861] = 0.0; - // reaction 1038: CC8H17 => IC4H8 + TC4H9 - qf[1038] = sc[110]; - qr[1038] = 0.0; + // reaction 862: CH3CHCHO => CH3CHCO + H + qf[862] = sc[87]; + qr[862] = 0.0; - // reaction 1039: C3H6 + NEOC5H11 => DC8H17 - qf[1039] = sc[41] * sc[102]; - qr[1039] = 0.0; + // reaction 863: CH3CHCO + H => CH3CHCHO + qf[863] = sc[0] * sc[54]; + qr[863] = 0.0; - // reaction 1040: DC8H17 => C3H6 + NEOC5H11 - qf[1040] = sc[111]; - qr[1040] = 0.0; + // reaction 864: CC6H12 + OH => CH3CHO + IC4H9 + qf[864] = sc[4] * sc[89]; + qr[864] = 0.0; - // reaction 1041: BC8H17 => H + IC8H16 - qf[1041] = sc[109]; - qr[1041] = 0.0; + // reaction 865: CC6H12 + O => CH3CO + IC4H9 + qf[865] = sc[2] * sc[89]; + qr[865] = 0.0; - // reaction 1042: H + IC8H16 => BC8H17 - qf[1042] = sc[0] * sc[112]; - qr[1042] = 0.0; + // reaction 866: BC6H12 => CC5H9-B + CH3 + qf[866] = sc[88]; + qr[866] = 0.0; - // reaction 1043: CC8H17 => H + IC8H16 - qf[1043] = sc[110]; - qr[1043] = 0.0; + // reaction 867: CC5H9-B + CH3 => BC6H12 + qf[867] = sc[20] * sc[84]; + qr[867] = 0.0; - // reaction 1044: H + IC8H16 => CC8H17 - qf[1044] = sc[0] * sc[112]; - qr[1044] = 0.0; + // reaction 868: C5H10-2 + O => C3H6 + CH3CHO + qf[868] = sc[2] * sc[90]; + qr[868] = 0.0; - // reaction 1045: CC8H17 => H + JC8H16 - qf[1045] = sc[110]; - qr[1045] = 0.0; + // reaction 869: C3H6 + CH3CHO => C5H10-2 + O + qf[869] = sc[28] * sc[41]; + qr[869] = 0.0; - // reaction 1046: H + JC8H16 => CC8H17 - qf[1046] = sc[0] * sc[113]; - qr[1046] = 0.0; + // reaction 870: IC4H7-I1 => C3H4-P + CH3 + qf[870] = sc[91]; + qr[870] = 0.0; - // reaction 1047: CC8H17 + O2 => HO2 + IC8H16 - qf[1047] = sc[3] * sc[110]; - qr[1047] = 0.0; + // reaction 871: C3H4-P + CH3 => IC4H7-I1 + qf[871] = sc[20] * sc[45]; + qr[871] = 0.0; - // reaction 1048: HO2 + IC8H16 => CC8H17 + O2 - qf[1048] = sc[6] * sc[112]; - qr[1048] = 0.0; + // reaction 872: YC7H15 => IC3H7 + IC4H8 + qf[872] = sc[92]; + qr[872] = 0.0; - // reaction 1049: CC8H17 + O2 => HO2 + JC8H16 - qf[1049] = sc[3] * sc[110]; - qr[1049] = 0.0; + // reaction 873: IC3H7 + IC4H8 => YC7H15 + qf[873] = sc[40] * sc[58]; + qr[873] = 0.0; - // reaction 1050: HO2 + JC8H16 => CC8H17 + O2 - qf[1050] = sc[6] * sc[113]; - qr[1050] = 0.0; + // reaction 874: YC7H15 => H + XC7H14 + qf[874] = sc[92]; + qr[874] = 0.0; - // reaction 1051: DC8H17 => H + JC8H16 - qf[1051] = sc[111]; - qr[1051] = 0.0; + // reaction 875: H + XC7H14 => YC7H15 + qf[875] = sc[0] * sc[93]; + qr[875] = 0.0; - // reaction 1052: H + JC8H16 => DC8H17 - qf[1052] = sc[0] * sc[113]; - qr[1052] = 0.0; + // reaction 876: YC7H15 => H + YC7H14 + qf[876] = sc[92]; + qr[876] = 0.0; - // reaction 1053: AC8H17 => DC8H17 - qf[1053] = sc[108]; - qr[1053] = 0.0; + // reaction 877: H + YC7H14 => YC7H15 + qf[877] = sc[0] * sc[94]; + qr[877] = 0.0; - // reaction 1054: DC8H17 => AC8H17 - qf[1054] = sc[111]; - qr[1054] = 0.0; + // reaction 878: O2 + YC7H15 => HO2 + XC7H14 + qf[878] = sc[3] * sc[92]; + qr[878] = 0.0; - // reaction 1055: AC8H17 => CC8H17 - qf[1055] = sc[108]; - qr[1055] = 0.0; + // reaction 879: HO2 + XC7H14 => O2 + YC7H15 + qf[879] = sc[6] * sc[93]; + qr[879] = 0.0; - // reaction 1056: CC8H17 => AC8H17 - qf[1056] = sc[110]; - qr[1056] = 0.0; + // reaction 880: O2 + YC7H15 => HO2 + YC7H14 + qf[880] = sc[3] * sc[92]; + qr[880] = 0.0; - // reaction 1057: DC8H17 + O2 => HO2 + JC8H16 - qf[1057] = sc[3] * sc[111]; - qr[1057] = 0.0; + // reaction 881: HO2 + YC7H14 => O2 + YC7H15 + qf[881] = sc[6] * sc[94]; + qr[881] = 0.0; - // reaction 1058: HO2 + JC8H16 => DC8H17 + O2 - qf[1058] = sc[6] * sc[113]; - qr[1058] = 0.0; + // reaction 882: XC7H14 => IC3H7 + IC4H7 + qf[882] = sc[93]; + qr[882] = 0.0; - // reaction 1059: IC8H16 + OH => CH3COCH3 + NEOC5H11 - qf[1059] = sc[4] * sc[112]; - qr[1059] = 0.0; + // reaction 883: IC3H7 + IC4H7 => XC7H14 + qf[883] = sc[40] * sc[59]; + qr[883] = 0.0; - // reaction 1060: CH3O2 + IC8H18 <=> AC8H17 + CH3O2H - qf[1060] = sc[18] * sc[107]; - qr[1060] = sc[17] * sc[108]; + // reaction 884: OH + XC7H14 => CH3COCH3 + IC4H9 + qf[884] = sc[4] * sc[93]; + qr[884] = 0.0; - // reaction 1061: CH3O2 + IC8H18 <=> BC8H17 + CH3O2H - qf[1061] = sc[18] * sc[107]; - qr[1061] = sc[17] * sc[109]; + // reaction 885: OH + YC7H14 => CH3COCH3 + IC4H9 + qf[885] = sc[4] * sc[94]; + qr[885] = 0.0; - // reaction 1062: CH3O2 + IC8H18 <=> CC8H17 + CH3O2H - qf[1062] = sc[18] * sc[107]; - qr[1062] = sc[17] * sc[110]; + // reaction 886: O + XC7H14 => CC6H12 + CH2O + qf[886] = sc[2] * sc[93]; + qr[886] = 0.0; - // reaction 1063: CH3O2 + IC8H18 <=> CH3O2H + DC8H17 - qf[1063] = sc[18] * sc[107]; - qr[1063] = sc[17] * sc[111]; + // reaction 887: O + YC7H14 => CH3COCH3 + IC4H8 + qf[887] = sc[2] * sc[94]; + qr[887] = 0.0; - // reaction 1064: CC8H17O2 + IC8H18 => AC8H17 + CC8H17O2H - qf[1064] = sc[107] * sc[116]; - qr[1064] = 0.0; + // reaction 888: H + XC7H14 => H2 + XC7H13-Z + qf[888] = sc[0] * sc[93]; + qr[888] = 0.0; - // reaction 1065: AC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 - qf[1065] = sc[108] * sc[118]; - qr[1065] = 0.0; + // reaction 889: H2 + XC7H13-Z => H + XC7H14 + qf[889] = sc[1] * sc[95]; + qr[889] = 0.0; - // reaction 1066: CC8H17O2 + IC8H18 => BC8H17 + CC8H17O2H - qf[1066] = sc[107] * sc[116]; - qr[1066] = 0.0; + // reaction 890: OH + XC7H14 => H2O + XC7H13-Z + qf[890] = sc[4] * sc[93]; + qr[890] = 0.0; - // reaction 1067: BC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 - qf[1067] = sc[109] * sc[118]; - qr[1067] = 0.0; + // reaction 891: H2O + XC7H13-Z => OH + XC7H14 + qf[891] = sc[5] * sc[95]; + qr[891] = 0.0; - // reaction 1068: CC8H17O2 + IC8H18 => CC8H17 + CC8H17O2H - qf[1068] = sc[107] * sc[116]; - qr[1068] = 0.0; + // reaction 892: CH3 + XC7H14 => CH4 + XC7H13-Z + qf[892] = sc[20] * sc[93]; + qr[892] = 0.0; - // reaction 1069: CC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 - qf[1069] = sc[110] * sc[118]; - qr[1069] = 0.0; + // reaction 893: CH4 + XC7H13-Z => CH3 + XC7H14 + qf[893] = sc[19] * sc[95]; + qr[893] = 0.0; - // reaction 1070: CC8H17O2 + IC8H18 => CC8H17O2H + DC8H17 - qf[1070] = sc[107] * sc[116]; - qr[1070] = 0.0; + // reaction 894: HO2 + XC7H14 => H2O2 + XC7H13-Z + qf[894] = sc[6] * sc[93]; + qr[894] = 0.0; - // reaction 1071: CC8H17O2H + DC8H17 => CC8H17O2 + IC8H18 - qf[1071] = sc[111] * sc[118]; - qr[1071] = 0.0; + // reaction 895: H2O2 + XC7H13-Z => HO2 + XC7H14 + qf[895] = sc[7] * sc[95]; + qr[895] = 0.0; - // reaction 1072: IC8H18 + O2CHO => AC8H17 + HO2CHO - qf[1072] = sc[13] * sc[107]; - qr[1072] = 0.0; + // reaction 896: CH3O2 + XC7H14 => CH3O2H + XC7H13-Z + qf[896] = sc[18] * sc[93]; + qr[896] = 0.0; - // reaction 1073: AC8H17 + HO2CHO => IC8H18 + O2CHO - qf[1073] = sc[12] * sc[108]; - qr[1073] = 0.0; + // reaction 897: CH3O2H + XC7H13-Z => CH3O2 + XC7H14 + qf[897] = sc[17] * sc[95]; + qr[897] = 0.0; - // reaction 1074: IC8H18 + O2CHO => BC8H17 + HO2CHO - qf[1074] = sc[13] * sc[107]; - qr[1074] = 0.0; + // reaction 898: H + YC7H14 => H2 + XC7H13-Z + qf[898] = sc[0] * sc[94]; + qr[898] = 0.0; - // reaction 1075: BC8H17 + HO2CHO => IC8H18 + O2CHO - qf[1075] = sc[12] * sc[109]; - qr[1075] = 0.0; + // reaction 899: H2 + XC7H13-Z => H + YC7H14 + qf[899] = sc[1] * sc[95]; + qr[899] = 0.0; - // reaction 1076: IC8H18 + O2CHO => CC8H17 + HO2CHO - qf[1076] = sc[13] * sc[107]; - qr[1076] = 0.0; + // reaction 900: H + YC7H14 => H2 + YC7H13-Y2 + qf[900] = sc[0] * sc[94]; + qr[900] = 0.0; - // reaction 1077: CC8H17 + HO2CHO => IC8H18 + O2CHO - qf[1077] = sc[12] * sc[110]; - qr[1077] = 0.0; + // reaction 901: H2 + YC7H13-Y2 => H + YC7H14 + qf[901] = sc[1] * sc[96]; + qr[901] = 0.0; - // reaction 1078: IC8H18 + O2CHO => DC8H17 + HO2CHO - qf[1078] = sc[13] * sc[107]; - qr[1078] = 0.0; + // reaction 902: OH + YC7H14 => H2O + XC7H13-Z + qf[902] = sc[4] * sc[94]; + qr[902] = 0.0; - // reaction 1079: DC8H17 + HO2CHO => IC8H18 + O2CHO - qf[1079] = sc[12] * sc[111]; - qr[1079] = 0.0; + // reaction 903: H2O + XC7H13-Z => OH + YC7H14 + qf[903] = sc[5] * sc[95]; + qr[903] = 0.0; - // reaction 1080: IC4H6OH + IC8H18 => AC8H17 + IC4H7OH - qf[1080] = sc[71] * sc[107]; - qr[1080] = 0.0; + // reaction 904: OH + YC7H14 => H2O + YC7H13-Y2 + qf[904] = sc[4] * sc[94]; + qr[904] = 0.0; - // reaction 1081: AC8H17 + IC4H7OH => IC4H6OH + IC8H18 - qf[1081] = sc[70] * sc[108]; - qr[1081] = 0.0; + // reaction 905: H2O + YC7H13-Y2 => OH + YC7H14 + qf[905] = sc[5] * sc[96]; + qr[905] = 0.0; - // reaction 1082: IC4H6OH + IC8H18 => BC8H17 + IC4H7OH - qf[1082] = sc[71] * sc[107]; - qr[1082] = 0.0; + // reaction 906: XC7H13-Z => ACC6H10 + CH3 + qf[906] = sc[95]; + qr[906] = 0.0; - // reaction 1083: BC8H17 + IC4H7OH => IC4H6OH + IC8H18 - qf[1083] = sc[70] * sc[109]; - qr[1083] = 0.0; + // reaction 907: ACC6H10 + CH3 => XC7H13-Z + qf[907] = sc[20] * sc[99]; + qr[907] = 0.0; - // reaction 1084: IC4H6OH + IC8H18 => CC8H17 + IC4H7OH - qf[1084] = sc[71] * sc[107]; - qr[1084] = 0.0; + // reaction 908: HO2 + YC7H13-Y2 => OH + YC7H13O-Y2 + qf[908] = sc[6] * sc[96]; + qr[908] = 0.0; - // reaction 1085: CC8H17 + IC4H7OH => IC4H6OH + IC8H18 - qf[1085] = sc[70] * sc[110]; - qr[1085] = 0.0; + // reaction 909: OH + YC7H13O-Y2 => HO2 + YC7H13-Y2 + qf[909] = sc[4] * sc[97]; + qr[909] = 0.0; - // reaction 1086: IC4H6OH + IC8H18 => DC8H17 + IC4H7OH - qf[1086] = sc[71] * sc[107]; - qr[1086] = 0.0; + // reaction 910: CH3O2 + YC7H13-Y2 => CH3O + YC7H13O-Y2 + qf[910] = sc[18] * sc[96]; + qr[910] = 0.0; - // reaction 1087: DC8H17 + IC4H7OH => IC4H6OH + IC8H18 - qf[1087] = sc[70] * sc[111]; - qr[1087] = 0.0; + // reaction 911: CH3O + YC7H13O-Y2 => CH3O2 + YC7H13-Y2 + qf[911] = sc[16] * sc[97]; + qr[911] = 0.0; - // reaction 1088: AC8H17O2 => AC8H17 + O2 - qf[1088] = sc[114]; - qr[1088] = 0.0; + // reaction 912: C2H5O2 + YC7H13-Y2 => C2H5O + YC7H13O-Y2 + qf[912] = sc[33] * sc[96]; + qr[912] = 0.0; - // reaction 1089: AC8H17 + O2 => AC8H17O2 - qf[1089] = sc[3] * sc[108]; - qr[1089] = 0.0; + // reaction 913: C2H5O + YC7H13O-Y2 => C2H5O2 + YC7H13-Y2 + qf[913] = sc[32] * sc[97]; + qr[913] = 0.0; - // reaction 1090: BC8H17O2 => BC8H17 + O2 - qf[1090] = sc[115]; - qr[1090] = 0.0; + // reaction 914: YC7H13O-Y2 => CH3COCH3 + IC4H7-I1 + qf[914] = sc[97]; + qr[914] = 0.0; - // reaction 1091: BC8H17 + O2 => BC8H17O2 - qf[1091] = sc[3] * sc[109]; - qr[1091] = 0.0; + // reaction 915: CH3COCH3 + IC4H7-I1 => YC7H13O-Y2 + qf[915] = sc[35] * sc[91]; + qr[915] = 0.0; - // reaction 1092: CC8H17O2 => CC8H17 + O2 - qf[1092] = sc[116]; - qr[1092] = 0.0; + // reaction 916: YC7H15O2 => O2 + YC7H15 + qf[916] = sc[98]; + qr[916] = 0.0; - // reaction 1093: CC8H17 + O2 => CC8H17O2 - qf[1093] = sc[3] * sc[110]; - qr[1093] = 0.0; + // reaction 917: O2 + YC7H15 => YC7H15O2 + qf[917] = sc[3] * sc[92]; + qr[917] = 0.0; - // reaction 1094: DC8H17O2 => DC8H17 + O2 - qf[1094] = sc[117]; - qr[1094] = 0.0; + // reaction 918: YC7H15O2 => HO2 + XC7H14 + qf[918] = sc[98]; + qr[918] = 0.0; - // reaction 1095: DC8H17 + O2 => DC8H17O2 - qf[1095] = sc[3] * sc[111]; - qr[1095] = 0.0; + // reaction 919: HO2 + XC7H14 => YC7H15O2 + qf[919] = sc[6] * sc[93]; + qr[919] = 0.0; - // reaction 1096: CC8H17 + CC8H17O2 => 2 CC8H17O - qf[1096] = sc[110] * sc[116]; - qr[1096] = 0.0; + // reaction 920: YC7H15O2 => HO2 + YC7H14 + qf[920] = sc[98]; + qr[920] = 0.0; - // reaction 1097: 2 CC8H17O => CC8H17 + CC8H17O2 - qf[1097] = (sc[119] * sc[119]); - qr[1097] = 0.0; + // reaction 921: HO2 + YC7H14 => YC7H15O2 + qf[921] = sc[6] * sc[94]; + qr[921] = 0.0; - // reaction 1098: CC8H17 + HO2 => CC8H17O + OH - qf[1098] = sc[6] * sc[110]; - qr[1098] = 0.0; + // reaction 922: ACC6H10 + OH => ACC6H9-A + H2O + qf[922] = sc[4] * sc[99]; + qr[922] = 0.0; - // reaction 1099: CC8H17O + OH => CC8H17 + HO2 - qf[1099] = sc[4] * sc[119]; - qr[1099] = 0.0; + // reaction 923: ACC6H9-A + H2O => ACC6H10 + OH + qf[923] = sc[5] * sc[100]; + qr[923] = 0.0; - // reaction 1100: CC8H17 + CH3O2 => CC8H17O + CH3O - qf[1100] = sc[18] * sc[110]; - qr[1100] = 0.0; + // reaction 924: ACC6H10 + OH => ACC6H9-D + H2O + qf[924] = sc[4] * sc[99]; + qr[924] = 0.0; - // reaction 1101: CC8H17O + CH3O => CC8H17 + CH3O2 - qf[1101] = sc[16] * sc[119]; - qr[1101] = 0.0; + // reaction 925: ACC6H9-D + H2O => ACC6H10 + OH + qf[925] = sc[5] * sc[101]; + qr[925] = 0.0; - // reaction 1102: CC8H17O2 + HO2 => CC8H17O2H + O2 - qf[1102] = sc[6] * sc[116]; - qr[1102] = 0.0; + // reaction 926: ACC6H10 + HO2 => ACC6H9-A + H2O2 + qf[926] = sc[6] * sc[99]; + qr[926] = 0.0; - // reaction 1103: CC8H17O2H + O2 => CC8H17O2 + HO2 - qf[1103] = sc[3] * sc[118]; - qr[1103] = 0.0; + // reaction 927: ACC6H9-A + H2O2 => ACC6H10 + HO2 + qf[927] = sc[7] * sc[100]; + qr[927] = 0.0; - // reaction 1104: CC8H17O2 + H2O2 => CC8H17O2H + HO2 - qf[1104] = sc[7] * sc[116]; - qr[1104] = 0.0; + // reaction 928: ACC6H10 + HO2 => ACC6H9-D + H2O2 + qf[928] = sc[6] * sc[99]; + qr[928] = 0.0; - // reaction 1105: CC8H17O2H + HO2 => CC8H17O2 + H2O2 - qf[1105] = sc[6] * sc[118]; - qr[1105] = 0.0; + // reaction 929: ACC6H9-D + H2O2 => ACC6H10 + HO2 + qf[929] = sc[7] * sc[101]; + qr[929] = 0.0; - // reaction 1106: CC8H17O2 + CH3O2 => CC8H17O + CH3O + O2 - qf[1106] = sc[18] * sc[116]; - qr[1106] = 0.0; + // reaction 930: ACC6H10 + CH3O2 => ACC6H9-A + CH3O2H + qf[930] = sc[18] * sc[99]; + qr[930] = 0.0; - // reaction 1107: 2 CC8H17O2 => 2 CC8H17O + O2 - qf[1107] = (sc[116] * sc[116]); - qr[1107] = 0.0; + // reaction 931: ACC6H9-A + CH3O2H => ACC6H10 + CH3O2 + qf[931] = sc[17] * sc[100]; + qr[931] = 0.0; - // reaction 1108: CC8H17O2H => CC8H17O + OH - qf[1108] = sc[118]; - qr[1108] = 0.0; + // reaction 932: ACC6H10 + CH3O2 => ACC6H9-D + CH3O2H + qf[932] = sc[18] * sc[99]; + qr[932] = 0.0; - // reaction 1109: CC8H17O + OH => CC8H17O2H - qf[1109] = sc[4] * sc[119]; - qr[1109] = 0.0; + // reaction 933: ACC6H9-D + CH3O2H => ACC6H10 + CH3O2 + qf[933] = sc[17] * sc[101]; + qr[933] = 0.0; - // reaction 1110: CC8H17O => CH3COCH3 + NEOC5H11 - qf[1110] = sc[119]; - qr[1110] = 0.0; + // reaction 934: ACC6H9-A => C3H4-A + C3H5-S + qf[934] = sc[100]; + qr[934] = 0.0; - // reaction 1111: CH3COCH3 + NEOC5H11 => CC8H17O - qf[1111] = sc[35] * sc[102]; - qr[1111] = 0.0; + // reaction 935: C3H4-A + C3H5-S => ACC6H9-A + qf[935] = sc[43] * sc[46]; + qr[935] = 0.0; - // reaction 1112: AC8H17O2 <=> AC8H16OOH-A - qf[1112] = sc[114]; - qr[1112] = sc[120]; + // reaction 936: ACC6H9-D + HO2 => C2H3 + IC3H5CHO + OH + qf[936] = sc[6] * sc[101]; + qr[936] = 0.0; - // reaction 1113: AC8H17O2 <=> AC8H16OOH-B - qf[1113] = sc[114]; - qr[1113] = sc[121]; + // reaction 937: NEOC5H11 => CH3 + IC4H8 + qf[937] = sc[102]; + qr[937] = 0.0; - // reaction 1114: AC8H17O2 <=> AC8H16OOH-C - qf[1114] = sc[114]; - qr[1114] = sc[122]; + // reaction 938: CH3 + IC4H8 => NEOC5H11 + qf[938] = sc[20] * sc[58]; + qr[938] = 0.0; - // reaction 1115: BC8H17O2 <=> BC8H16OOH-A - qf[1115] = sc[115]; - qr[1115] = sc[123]; + // reaction 939: NEOC5H11O2 => NEOC5H11 + O2 + qf[939] = sc[103]; + qr[939] = 0.0; - // reaction 1116: BC8H17O2 <=> BC8H16OOH-D - qf[1116] = sc[115]; - qr[1116] = sc[124]; + // reaction 940: NEOC5H11 + O2 => NEOC5H11O2 + qf[940] = sc[3] * sc[102]; + qr[940] = 0.0; - // reaction 1117: CC8H17O2 <=> CC8H16OOH-A - qf[1117] = sc[116]; - qr[1117] = sc[125]; + // reaction 941: NEOC5H11O2 => NEOC5H10OOH + qf[941] = sc[103]; + qr[941] = 0.0; - // reaction 1118: DC8H17O2 <=> DC8H16OOH-B - qf[1118] = sc[117]; - qr[1118] = sc[127]; + // reaction 942: NEOC5H10OOH => NEOC5H11O2 + qf[942] = sc[104]; + qr[942] = 0.0; - // reaction 1119: DC8H17O2 <=> DC8H16OOH-C - qf[1119] = sc[117]; - qr[1119] = sc[126]; + // reaction 943: NEOC5H10OOH => CH2O + IC4H8 + OH + qf[943] = sc[104]; + qr[943] = 0.0; - // reaction 1120: BC8H17O2 <=> HO2 + IC8H16 - qf[1120] = sc[115]; - qr[1120] = sc[6] * sc[112]; + // reaction 944: NEOC5H10OOH => CH3 + IC4H7OOH + qf[944] = sc[104]; + qr[944] = 0.0; - // reaction 1121: CC8H17O2 <=> HO2 + IC8H16 - qf[1121] = sc[116]; - qr[1121] = sc[6] * sc[112]; + // reaction 945: CH3 + IC4H7OOH => NEOC5H10OOH + qf[945] = sc[20] * sc[76]; + qr[945] = 0.0; - // reaction 1122: CC8H17O2 <=> HO2 + JC8H16 - qf[1122] = sc[116]; - qr[1122] = sc[6] * sc[113]; + // reaction 946: HO2 + TC4H9CHO => H2O2 + TC4H9CO + qf[946] = sc[6] * sc[105]; + qr[946] = 0.0; - // reaction 1123: DC8H17O2 <=> HO2 + JC8H16 - qf[1123] = sc[117]; - qr[1123] = sc[6] * sc[113]; + // reaction 947: H2O2 + TC4H9CO => HO2 + TC4H9CHO + qf[947] = sc[7] * sc[106]; + qr[947] = 0.0; - // reaction 1124: AC8H16OOH-B => IC8ETERAB + OH - qf[1124] = sc[121]; - qr[1124] = 0.0; + // reaction 948: CH3 + TC4H9CHO => CH4 + TC4H9CO + qf[948] = sc[20] * sc[105]; + qr[948] = 0.0; - // reaction 1125: AC8H16OOH-C => IC8ETERAC + OH - qf[1125] = sc[122]; - qr[1125] = 0.0; + // reaction 949: CH4 + TC4H9CO => CH3 + TC4H9CHO + qf[949] = sc[19] * sc[106]; + qr[949] = 0.0; - // reaction 1126: BC8H16OOH-A => IC8ETERAB + OH - qf[1126] = sc[123]; - qr[1126] = 0.0; + // reaction 950: O + TC4H9CHO => OH + TC4H9CO + qf[950] = sc[2] * sc[105]; + qr[950] = 0.0; - // reaction 1127: BC8H16OOH-D => IC8ETERBD + OH - qf[1127] = sc[124]; - qr[1127] = 0.0; + // reaction 951: OH + TC4H9CO => O + TC4H9CHO + qf[951] = sc[4] * sc[106]; + qr[951] = 0.0; - // reaction 1128: CC8H16OOH-A => IC8ETERAC + OH - qf[1128] = sc[125]; - qr[1128] = 0.0; + // reaction 952: O2 + TC4H9CHO => HO2 + TC4H9CO + qf[952] = sc[3] * sc[105]; + qr[952] = 0.0; - // reaction 1129: DC8H16OOH-B => IC8ETERBD + OH - qf[1129] = sc[127]; - qr[1129] = 0.0; + // reaction 953: HO2 + TC4H9CO => O2 + TC4H9CHO + qf[953] = sc[6] * sc[106]; + qr[953] = 0.0; - // reaction 1130: DC8H16OOH-C => HO2 + JC8H16 - qf[1130] = sc[126]; - qr[1130] = 0.0; + // reaction 954: OH + TC4H9CHO => H2O + TC4H9CO + qf[954] = sc[4] * sc[105]; + qr[954] = 0.0; - // reaction 1131: HO2 + JC8H16 => DC8H16OOH-C - qf[1131] = sc[6] * sc[113]; - qr[1131] = 0.0; + // reaction 955: H2O + TC4H9CO => OH + TC4H9CHO + qf[955] = sc[5] * sc[106]; + qr[955] = 0.0; - // reaction 1132: AC8H16OOH-A => CH2O + OH + XC7H14 - qf[1132] = sc[120]; - qr[1132] = 0.0; + // reaction 956: TC4H9CO => CO + TC4H9 + qf[956] = sc[106]; + qr[956] = 0.0; - // reaction 1133: AC8H16OOH-B => CH2O + OH + YC7H14 - qf[1133] = sc[121]; - qr[1133] = 0.0; + // reaction 957: CO + TC4H9 => TC4H9CO + qf[957] = sc[8] * sc[57]; + qr[957] = 0.0; - // reaction 1134: BC8H16OOH-A => IC3H7CHO + IC4H8 + OH - qf[1134] = sc[123]; - qr[1134] = 0.0; + // reaction 958: IC8H18 => AC8H17 + H + qf[958] = sc[107]; + qr[958] = 0.0; - // reaction 1135: BC8H16OOH-D => C3H6 + OH + TC4H9CHO - qf[1135] = sc[124]; - qr[1135] = 0.0; + // reaction 959: AC8H17 + H => IC8H18 + qf[959] = sc[0] * sc[108]; + qr[959] = 0.0; - // reaction 1136: AC8H16OOH-A => IC4H7OOH + TC4H9 - qf[1136] = sc[120]; - qr[1136] = 0.0; + // reaction 960: IC8H18 => BC8H17 + H + qf[960] = sc[107]; + qr[960] = 0.0; - // reaction 1137: IC4H7OOH + TC4H9 => AC8H16OOH-A - qf[1137] = sc[57] * sc[76]; - qr[1137] = 0.0; + // reaction 961: BC8H17 + H => IC8H18 + qf[961] = sc[0] * sc[109]; + qr[961] = 0.0; - // reaction 1138: AC8H16OOH-BO2 => AC8H16OOH-B + O2 - qf[1138] = sc[131]; - qr[1138] = 0.0; + // reaction 962: IC8H18 => CC8H17 + H + qf[962] = sc[107]; + qr[962] = 0.0; - // reaction 1139: AC8H16OOH-B + O2 => AC8H16OOH-BO2 - qf[1139] = sc[3] * sc[121]; - qr[1139] = 0.0; + // reaction 963: CC8H17 + H => IC8H18 + qf[963] = sc[0] * sc[110]; + qr[963] = 0.0; - // reaction 1140: BC8H16OOH-AO2 => BC8H16OOH-A + O2 - qf[1140] = sc[132]; - qr[1140] = 0.0; + // reaction 964: IC8H18 => DC8H17 + H + qf[964] = sc[107]; + qr[964] = 0.0; - // reaction 1141: BC8H16OOH-A + O2 => BC8H16OOH-AO2 - qf[1141] = sc[3] * sc[123]; - qr[1141] = 0.0; + // reaction 965: DC8H17 + H => IC8H18 + qf[965] = sc[0] * sc[111]; + qr[965] = 0.0; - // reaction 1142: BC8H16OOH-DO2 => BC8H16OOH-D + O2 - qf[1142] = sc[133]; - qr[1142] = 0.0; + // reaction 966: IC8H18 => CH3 + YC7H15 + qf[966] = sc[107]; + qr[966] = 0.0; - // reaction 1143: BC8H16OOH-D + O2 => BC8H16OOH-DO2 - qf[1143] = sc[3] * sc[124]; - qr[1143] = 0.0; + // reaction 967: CH3 + YC7H15 => IC8H18 + qf[967] = sc[20] * sc[92]; + qr[967] = 0.0; - // reaction 1144: CC8H16OOH-AO2 => CC8H16OOH-A + O2 - qf[1144] = sc[134]; - qr[1144] = 0.0; + // reaction 968: IC8H18 => IC4H9 + TC4H9 + qf[968] = sc[107]; + qr[968] = 0.0; - // reaction 1145: CC8H16OOH-A + O2 => CC8H16OOH-AO2 - qf[1145] = sc[3] * sc[125]; - qr[1145] = 0.0; + // reaction 969: IC4H9 + TC4H9 => IC8H18 + qf[969] = sc[56] * sc[57]; + qr[969] = 0.0; - // reaction 1146: DC8H16OOH-BO2 => DC8H16OOH-B + O2 - qf[1146] = sc[135]; - qr[1146] = 0.0; + // reaction 970: IC8H18 => IC3H7 + NEOC5H11 + qf[970] = sc[107]; + qr[970] = 0.0; - // reaction 1147: DC8H16OOH-B + O2 => DC8H16OOH-BO2 - qf[1147] = sc[3] * sc[127]; - qr[1147] = 0.0; + // reaction 971: IC3H7 + NEOC5H11 => IC8H18 + qf[971] = sc[40] * sc[102]; + qr[971] = 0.0; - // reaction 1148: AC8H16OOH-BO2 <=> IC8KETAB + OH - qf[1148] = sc[131]; - qr[1148] = sc[4] * sc[136]; + // reaction 972: H + IC8H18 => AC8H17 + H2 + qf[972] = sc[0] * sc[107]; + qr[972] = 0.0; - // reaction 1149: BC8H16OOH-AO2 <=> IC8KETBA + OH - qf[1149] = sc[132]; - qr[1149] = sc[4] * sc[137]; + // reaction 973: AC8H17 + H2 => H + IC8H18 + qf[973] = sc[1] * sc[108]; + qr[973] = 0.0; - // reaction 1150: BC8H16OOH-DO2 <=> IC8KETBD + OH - qf[1150] = sc[133]; - qr[1150] = sc[4] * sc[138]; + // reaction 974: H + IC8H18 => BC8H17 + H2 + qf[974] = sc[0] * sc[107]; + qr[974] = 0.0; - // reaction 1151: DC8H16OOH-BO2 <=> IC8KETDB + OH - qf[1151] = sc[135]; - qr[1151] = sc[4] * sc[139]; + // reaction 975: BC8H17 + H2 => H + IC8H18 + qf[975] = sc[1] * sc[109]; + qr[975] = 0.0; - // reaction 1152: IC8ETERAB + OH => H2O + HCO + YC7H14 - qf[1152] = sc[4] * sc[128]; - qr[1152] = 0.0; + // reaction 976: H + IC8H18 => CC8H17 + H2 + qf[976] = sc[0] * sc[107]; + qr[976] = 0.0; - // reaction 1153: IC8ETERAC + OH => H2O + IC4H8 + TC3H6CHO - qf[1153] = sc[4] * sc[129]; - qr[1153] = 0.0; + // reaction 977: CC8H17 + H2 => H + IC8H18 + qf[977] = sc[1] * sc[110]; + qr[977] = 0.0; - // reaction 1154: IC8ETERAC + OH => CH2O + H2O + YC7H13-Y2 - qf[1154] = sc[4] * sc[129]; - qr[1154] = 0.0; + // reaction 978: H + IC8H18 => DC8H17 + H2 + qf[978] = sc[0] * sc[107]; + qr[978] = 0.0; - // reaction 1155: IC8ETERBD + OH => C3H6 + H2O + TC4H9CO - qf[1155] = sc[4] * sc[130]; - qr[1155] = 0.0; + // reaction 979: DC8H17 + H2 => H + IC8H18 + qf[979] = sc[1] * sc[111]; + qr[979] = 0.0; - // reaction 1156: HO2 + IC8ETERAB => H2O2 + HCO + YC7H14 - qf[1156] = sc[6] * sc[128]; - qr[1156] = 0.0; + // reaction 980: IC8H18 + O => AC8H17 + OH + qf[980] = sc[2] * sc[107]; + qr[980] = 0.0; - // reaction 1157: HO2 + IC8ETERAC => H2O2 + IC4H8 + TC3H6CHO - qf[1157] = sc[6] * sc[129]; - qr[1157] = 0.0; + // reaction 981: AC8H17 + OH => IC8H18 + O + qf[981] = sc[4] * sc[108]; + qr[981] = 0.0; - // reaction 1158: HO2 + IC8ETERAC => CH2O + H2O2 + YC7H13-Y2 - qf[1158] = sc[6] * sc[129]; - qr[1158] = 0.0; + // reaction 982: IC8H18 + O => BC8H17 + OH + qf[982] = sc[2] * sc[107]; + qr[982] = 0.0; - // reaction 1159: HO2 + IC8ETERBD => C3H6 + H2O2 + TC4H9CO - qf[1159] = sc[6] * sc[130]; - qr[1159] = 0.0; + // reaction 983: BC8H17 + OH => IC8H18 + O + qf[983] = sc[4] * sc[109]; + qr[983] = 0.0; - // reaction 1160: IC8KETAB => IC3H7CHO + OH + TC3H6CHO - qf[1160] = sc[136]; - qr[1160] = 0.0; + // reaction 984: IC8H18 + O => CC8H17 + OH + qf[984] = sc[2] * sc[107]; + qr[984] = 0.0; - // reaction 1161: IC8KETBA => CH2O + IC3H7COC3H6-T + OH - qf[1161] = sc[137]; - qr[1161] = 0.0; + // reaction 985: CC8H17 + OH => IC8H18 + O + qf[985] = sc[4] * sc[110]; + qr[985] = 0.0; - // reaction 1162: IC8KETBD => CH2O + OH + TC4H9COC2H4S - qf[1162] = sc[138]; - qr[1162] = 0.0; + // reaction 986: IC8H18 + O => DC8H17 + OH + qf[986] = sc[2] * sc[107]; + qr[986] = 0.0; - // reaction 1163: IC8KETDB => CH3CHCHO + OH + TC4H9CHO - qf[1163] = sc[139]; - qr[1163] = 0.0; + // reaction 987: DC8H17 + OH => IC8H18 + O + qf[987] = sc[4] * sc[111]; + qr[987] = 0.0; - // reaction 1164: IC3H7COC3H6-T => IC3H6CO + IC3H7 - qf[1164] = sc[140]; - qr[1164] = 0.0; + // reaction 988: IC8H18 + OH <=> AC8H17 + H2O + qf[988] = sc[4] * sc[107]; + qr[988] = sc[5] * sc[108]; - // reaction 1165: IC3H6CO + IC3H7 => IC3H7COC3H6-T - qf[1165] = sc[40] * sc[75]; - qr[1165] = 0.0; + // reaction 989: IC8H18 + OH => BC8H17 + H2O + qf[989] = sc[4] * sc[107]; + qr[989] = 0.0; - // reaction 1166: TC4H9COC2H4S => CH3CHCO + TC4H9 - qf[1166] = sc[141]; - qr[1166] = 0.0; + // reaction 990: BC8H17 + H2O => IC8H18 + OH + qf[990] = sc[5] * sc[109]; + qr[990] = 0.0; - // reaction 1167: CH3CHCO + TC4H9 => TC4H9COC2H4S - qf[1167] = sc[54] * sc[57]; - qr[1167] = 0.0; + // reaction 991: IC8H18 + OH => CC8H17 + H2O + qf[991] = sc[4] * sc[107]; + qr[991] = 0.0; - // reaction 1168: H2O + IC4H6OH => IC4H7OH + OH - qf[1168] = sc[5] * sc[71]; - qr[1168] = 0.0; + // reaction 992: CC8H17 + H2O => IC8H18 + OH + qf[992] = sc[5] * sc[110]; + qr[992] = 0.0; - // reaction 1169: IC4H7OH + OH => H2O + IC4H6OH - qf[1169] = sc[4] * sc[70]; - qr[1169] = 0.0; + // reaction 993: IC8H18 + OH => DC8H17 + H2O + qf[993] = sc[4] * sc[107]; + qr[993] = 0.0; - // reaction 1170: CH4 + IC4H6OH => CH3 + IC4H7OH - qf[1170] = sc[19] * sc[71]; - qr[1170] = 0.0; + // reaction 994: DC8H17 + H2O => IC8H18 + OH + qf[994] = sc[5] * sc[111]; + qr[994] = 0.0; - // reaction 1171: CH3 + IC4H7OH => CH4 + IC4H6OH - qf[1171] = sc[20] * sc[70]; - qr[1171] = 0.0; + // reaction 995: CH3 + IC8H18 => AC8H17 + CH4 + qf[995] = sc[20] * sc[107]; + qr[995] = 0.0; - // reaction 1172: C3H6 + IC4H6OH => C3H5-A + IC4H7OH - qf[1172] = sc[41] * sc[71]; - qr[1172] = 0.0; + // reaction 996: AC8H17 + CH4 => CH3 + IC8H18 + qf[996] = sc[19] * sc[108]; + qr[996] = 0.0; - // reaction 1173: C3H5-A + IC4H7OH => C3H6 + IC4H6OH - qf[1173] = sc[42] * sc[70]; - qr[1173] = 0.0; + // reaction 997: CH3 + IC8H18 => BC8H17 + CH4 + qf[997] = sc[20] * sc[107]; + qr[997] = 0.0; - // reaction 1174: CH3CHO + IC4H6OH => CH3CO + IC4H7OH - qf[1174] = sc[28] * sc[71]; - qr[1174] = 0.0; + // reaction 998: BC8H17 + CH4 => CH3 + IC8H18 + qf[998] = sc[19] * sc[109]; + qr[998] = 0.0; - // reaction 1175: CH3CO + IC4H7OH => CH3CHO + IC4H6OH - qf[1175] = sc[29] * sc[70]; - qr[1175] = 0.0; + // reaction 999: CH3 + IC8H18 => CC8H17 + CH4 + qf[999] = sc[20] * sc[107]; + qr[999] = 0.0; - // reaction 1176: C3H5-A + CH2O => C3H6 + HCO - qf[1176] = sc[10] * sc[42]; - qr[1176] = 0.0; + // reaction 1000: CC8H17 + CH4 => CH3 + IC8H18 + qf[1000] = sc[19] * sc[110]; + qr[1000] = 0.0; - // reaction 1177: C3H6 + HCO => C3H5-A + CH2O - qf[1177] = sc[11] * sc[41]; - qr[1177] = 0.0; + // reaction 1001: CH3 + IC8H18 => CH4 + DC8H17 + qf[1001] = sc[20] * sc[107]; + qr[1001] = 0.0; - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 143; ++i) { - mixture += sc[i]; - } + // reaction 1002: CH4 + DC8H17 => CH3 + IC8H18 + qf[1002] = sc[19] * sc[111]; + qr[1002] = 0.0; - // compute the Gibbs free energy - amrex::Real g_RT[143]; - gibbs(g_RT, T); + // reaction 1003: HO2 + IC8H18 <=> AC8H17 + H2O2 + qf[1003] = sc[6] * sc[107]; + qr[1003] = sc[7] * sc[108]; - // reference concentration: P_atm / (RT) in inverse mol/m^3 - amrex::Real refC = 101325 / 8.31446 * invT; - amrex::Real refCinv = 1 / refC; + // reaction 1004: HO2 + IC8H18 <=> BC8H17 + H2O2 + qf[1004] = sc[6] * sc[107]; + qr[1004] = sc[7] * sc[109]; - // Evaluate the kfs - amrex::Real k_f, Corr; - amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; + // reaction 1005: HO2 + IC8H18 <=> CC8H17 + H2O2 + qf[1005] = sc[6] * sc[107]; + qr[1005] = sc[7] * sc[110]; - // reaction 0: H + O2 => O + OH - k_f = 3547000000 * exp((-0.406) * logT - (8353.39665235835) * invT); - qf[35] *= k_f; - qr[35] *= k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[3] - g_RT[4])); - // reaction 1: O + OH => H + O2 - k_f = 10270000 * exp((-0.015) * logT - (-66.9278165520277) * invT); - qf[36] *= k_f; - qr[36] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[3] + g_RT[4])); - // reaction 2: H2 + O => H + OH - k_f = 0.0508 * exp((2.67) * logT - (3166.2392612433) * invT); - qf[37] *= k_f; - qr[37] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[2] - g_RT[4])); - // reaction 3: H + OH => H2 + O - k_f = 0.02637 * exp((2.651) * logT - (2455.69732912703) * invT); - qf[38] *= k_f; - qr[38] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[2] + g_RT[4])); - // reaction 4: H2 + OH => H + H2O - k_f = 216 * exp((1.51) * logT - (1726.03316371019) * invT); - qf[39] *= k_f; - qr[39] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[4] - g_RT[5])); - // reaction 5: H + H2O => H2 + OH - k_f = 2290 * exp((1.404) * logT - (9218.92931754246) * invT); - qf[40] *= k_f; - qr[40] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[4] + g_RT[5])); - // reaction 6: H2O + O => 2 OH - k_f = 2.97 * exp((2.02) * logT - (6743.10332178324) * invT); - qf[41] *= k_f; - qr[41] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[4] + g_RT[5])); - // reaction 7: 2 OH => H2O + O - k_f = 0.1454 * exp((2.107) * logT - (-1461.34119749691) * invT); - qf[42] *= k_f; - qr[42] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[4] - g_RT[5])); - // reaction 8: H2 + M => 2 H + M - k_f = 45770000000000 * exp((-1.4) * logT - (52535.8199100127) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + (2.8) * sc[9]; - qf[19] *= Corr * k_f; - qr[19] *= Corr * k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1])) * (refCinv); - // reaction 9: 2 H + M => H2 + M - k_f = 114500000 * exp((-1.676) * logT - (412.63766595987) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + (2.8) * sc[9]; - qf[20] *= Corr * k_f; - qr[20] *= Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[1])) * (refC); - // reaction 10: O2 + M => 2 O + M - k_f = 442000000000 * exp((-0.634) * logT - (59832.4615641812) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + - (2.8) * sc[9] + sc[19] + (2) * sc[23]; - qf[21] *= Corr * k_f; - qr[21] *= Corr * k_f * exp(-(-2.000000 * g_RT[2] + g_RT[3])) * (refCinv); - // reaction 11: 2 O + M => O2 + M - k_f = 6165 * exp((-0.5) * logT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + - (2.8) * sc[9] + sc[19] + (2) * sc[23]; - qf[22] *= Corr * k_f; - qr[22] *= Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC); - // reaction 12: OH + M => H + O + M - k_f = 978000000000 * exp((-0.743) * logT - (51378.4215786619) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - qf[23] *= Corr * k_f; - qr[23] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[2] + g_RT[4])) * (refCinv); - // reaction 13: H + O + M => OH + M - k_f = 4714000 * exp((-1) * logT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - qf[24] *= Corr * k_f; - qr[24] *= Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[4])) * (refC); - // reaction 14: H2O + M => H + OH + M - k_f = 1.907e+17 * exp((-1.83) * logT - (59631.1748978593) * invT); - Corr = mixture + (-0.27) * sc[1] + (11) * sc[5] + sc[19] + (2) * sc[23]; - qf[25] *= Corr * k_f; - qr[25] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[4] + g_RT[5])) * (refCinv); - // reaction 15: H + OH + M => H2O + M - k_f = 45000000000 * exp((-2) * logT); - Corr = mixture + (-0.27) * sc[1] + (11) * sc[5] + sc[19] + (2) * sc[23]; - qf[26] *= Corr * k_f; - qr[26] *= Corr * k_f * exp(-(g_RT[0] + g_RT[4] - g_RT[5])) * (refC); - // reaction 16: H + O2 (+M) <=> HO2 (+M) - k_f = 1475000 * exp((0.6) * logT); - Corr = mixture + (0.3) * sc[1] + (13) * sc[5] + (0.9) * sc[8] + - (2.8) * sc[9] + sc[19] + (2) * sc[23]; - redP = Corr / k_f * 34820 * exp(-0.411 * logT - (-561.086582372262) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.5) * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + exp(-10000000000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[0] *= Corr * k_f; - qr[0] *= Corr * k_f * exp(-(g_RT[0] + g_RT[3] - g_RT[6])) * (refC); - // reaction 17: H + HO2 => H2 + O2 - k_f = 16600000 * exp(-(414.147315957284) * invT); - qf[43] *= k_f; - qr[43] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[3] + g_RT[6])); - // reaction 18: H2 + O2 => H + HO2 - k_f = 3166000 * exp((0.348) * logT - (27933.55711882) * invT); - qf[44] *= k_f; - qr[44] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[3] - g_RT[6])); - // reaction 19: H + HO2 => 2 OH - k_f = 70790000 * exp(-(148.448916412392) * invT); - qf[45] *= k_f; - qr[45] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[4] + g_RT[6])); - // reaction 20: 2 OH => H + HO2 - k_f = 20280 * exp((0.72) * logT - (18538.5019682459) * invT); - qf[46] *= k_f; - qr[46] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[4] - g_RT[6])); - // reaction 21: HO2 + O => O2 + OH - k_f = 32500000; - qf[47] *= k_f; - qr[47] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6])); - // reaction 22: O2 + OH => HO2 + O - k_f = 3217000 * exp((0.329) * logT - (26811.3839540755) * invT); - qf[48] *= k_f; - qr[48] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[4] - g_RT[6])); - // reaction 23: HO2 + OH => H2O + O2 - k_f = 19730 * exp((0.962) * logT - (-165.25635305027) * invT); - qf[49] *= k_f; - qr[49] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])); - // reaction 24: H2O + O2 => HO2 + OH - k_f = 39890 * exp((1.204) * logT - (34847.7541069768) * invT); - qf[50] *= k_f; - qr[50] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[5] - g_RT[6])); - // reaction 25: H2O2 + O2 => 2 HO2 - k_f = 11360000000 * exp((-0.347) * logT - (25024.9647904687) * invT); - qf[51] *= k_f; - qr[51] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[6] + g_RT[7])); - // reaction 26: 2 HO2 => H2O2 + O2 - k_f = 103000000 * exp(-(5555.5119904841) * invT); - qf[52] *= k_f; - qr[52] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); - // reaction 27: H2O2 + O2 => 2 HO2 - k_f = 21410000 * exp((-0.347) * logT - (18759.9173011999) * invT); - qf[53] *= k_f; - qr[53] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[6] + g_RT[7])); - // reaction 28: 2 HO2 => H2O2 + O2 - k_f = 194000 * exp(-(-709.03228211885) * invT); - qf[54] *= k_f; - qr[54] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); - // reaction 29: H2O2 (+M) <=> 2 OH (+M) - k_f = 295100000000000 * exp(-(24370.7831249226) * invT); - Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + - (2.8) * sc[9] + sc[19] + (2) * sc[23]; - redP = Corr / k_f * 120200000000 * exp(-(22896.3582941147) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.5) * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + exp(-10000000000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[1] *= Corr * k_f; - qr[1] *= Corr * k_f * exp(-(-2.000000 * g_RT[4] + g_RT[7])) * (refCinv); - // reaction 30: H + H2O2 => H2O + OH - k_f = 24100000 * exp(-(1997.77016324474) * invT); - qf[55] *= k_f; - qr[55] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[5] + g_RT[7])); - // reaction 31: H2O + OH => H + H2O2 - k_f = 126.5 * exp((1.31) * logT - (35934.702105115) * invT); - qf[56] *= k_f; - qr[56] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[5] - g_RT[7])); - // reaction 32: H + H2O2 => H2 + HO2 - k_f = 21500 * exp((1) * logT - (3019.29999482832) * invT); - qf[57] *= k_f; - qr[57] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[6] + g_RT[7])); - // reaction 33: H2 + HO2 => H + H2O2 - k_f = 37.16 * exp((1.695) * logT - (11070.7666477038) * invT); - qf[58] *= k_f; - qr[58] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[6] - g_RT[7])); - // reaction 34: H2O2 + O => HO2 + OH - k_f = 9.55 * exp((2) * logT - (1997.77016324474) * invT); - qf[59] *= k_f; - qr[59] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[6] + g_RT[7])); - // reaction 35: HO2 + OH => H2O2 + O - k_f = 0.008568 * exp((2.676) * logT - (9339.7013173356) * invT); - qf[60] *= k_f; - qr[60] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[6] - g_RT[7])); - // reaction 36: H2O2 + OH => H2O + HO2 - k_f = 2000000 * exp(-(214.974159631776) * invT); - qf[61] *= k_f; - qr[61] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); - // reaction 37: H2O + HO2 => H2O2 + OH - k_f = 36650 * exp((0.589) * logT - (15760.7459730038) * invT); - qf[62] *= k_f; - qr[62] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[6] - g_RT[7])); - // reaction 38: H2O2 + OH => H2O + HO2 - k_f = 1700000000000 * exp(-(14799.6021413168) * invT); - qf[63] *= k_f; - qr[63] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); - // reaction 39: H2O + HO2 => H2O2 + OH - k_f = 31150000000 * exp((0.589) * logT - (30343.9649480246) * invT); - qf[64] *= k_f; - qr[64] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[6] - g_RT[7])); - // reaction 40: CO + O (+M) <=> CO2 (+M) - k_f = 18000 * exp(-(1199.66853127845) * invT); - Corr = mixture + sc[1] + (5) * sc[3] + (5) * sc[5] + (0.5) * sc[8] + - (2.5) * sc[9] + sc[19] + (2) * sc[23]; - redP = - Corr / k_f * 1350000000000 * exp(-2.788 * logT - (2108.98104638758) * invT); - Corr = redP / (1. + redP); - qf[17] *= Corr * k_f; - qr[17] *= Corr * k_f * exp(-(g_RT[2] + g_RT[8] - g_RT[9])) * (refC); - // reaction 41: CO + O2 => CO2 + O - k_f = 1050000 * exp(-(21406.8369633328) * invT); - qf[65] *= k_f; - qr[65] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[8] - g_RT[9])); - // reaction 42: CO2 + O => CO + O2 - k_f = 8035000000 * exp((-0.8) * logT - (25779.7897891758) * invT); - qf[66] *= k_f; - qr[66] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[8] + g_RT[9])); - // reaction 43: CO + OH => CO2 + H - k_f = 0.223 * exp((1.89) * logT - (-582.724899001865) * invT); - qf[67] *= k_f; - qr[67] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[8] - g_RT[9])); - // reaction 44: CO2 + H => CO + OH - k_f = 589600 * exp((0.699) * logT - (12208.0363124225) * invT); - qf[68] *= k_f; - qr[68] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[8] + g_RT[9])); - // reaction 45: CO + HO2 => CO2 + OH - k_f = 30100000 * exp(-(11573.9833135086) * invT); - qf[69] *= k_f; - qr[69] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[8] - g_RT[9])); - // reaction 46: CO2 + OH => CO + HO2 - k_f = 22800000000 * exp((-0.47) * logT - (42758.320093427) * invT); - qf[70] *= k_f; - qr[70] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[8] + g_RT[9])); - // reaction 47: HCO + M => CO + H + M - k_f = 475000 * exp((0.66) * logT - (7482.83182051618) * invT); - Corr = mixture + sc[1] + (11) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - qf[27] *= Corr * k_f; - qr[27] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[8] + g_RT[11])) * (refCinv); - // reaction 48: CO + H + M => HCO + M - k_f = 0.03582 * exp((1.041) * logT - (-230.120981272498) * invT); - Corr = mixture + sc[1] + (11) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - qf[28] *= Corr * k_f; - qr[28] *= Corr * k_f * exp(-(g_RT[0] + g_RT[8] - g_RT[11])) * (refC); - // reaction 49: HCO + O2 => CO + HO2 - k_f = 7580000 * exp(-(206.318832979935) * invT); - qf[71] *= k_f; - qr[71] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[8] + g_RT[11])); - // reaction 50: CO + HO2 => HCO + O2 - k_f = 1198000 * exp((0.309) * logT - (17084.2058040702) * invT); - qf[72] *= k_f; - qr[72] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[8] - g_RT[11])); - // reaction 51: H + HCO => CO + H2 - k_f = 73400000; - qf[73] *= k_f; - qr[73] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[8] + g_RT[11])); - // reaction 52: CO + H2 => H + HCO - k_f = 2212000 * exp((0.656) * logT - (44398.8064239504) * invT); - qf[74] *= k_f; - qr[74] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[8] - g_RT[11])); - // reaction 53: HCO + O => CO + OH - k_f = 30200000; - qf[75] *= k_f; - qr[75] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[8] + g_RT[11])); - // reaction 54: CO + OH => HCO + O - k_f = 472500 * exp((0.638) * logT - (43689.2709251658) * invT); - qf[76] *= k_f; - qr[76] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[8] - g_RT[11])); - // reaction 55: HCO + O => CO2 + H - k_f = 30000000; - qf[77] *= k_f; - qr[77] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[9] + g_RT[11])); - // reaction 56: CO2 + H => HCO + O - k_f = 1241000000000 * exp((-0.553) * logT - (56460.9099032895) * invT); - qf[78] *= k_f; - qr[78] *= k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[9] - g_RT[11])); - // reaction 57: HCO + OH => CO + H2O - k_f = 102000000; - qf[79] *= k_f; - qr[79] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[8] + g_RT[11])); - // reaction 58: CO + H2O => HCO + OH - k_f = 32590000 * exp((0.551) * logT - (51881.6382444666) * invT); - qf[80] *= k_f; - qr[80] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[8] - g_RT[11])); - // reaction 59: CH3 + HCO => CH4 + CO - k_f = 26500000; - qf[81] *= k_f; - qr[81] *= k_f * exp(-(-g_RT[8] + g_RT[11] - g_RT[19] + g_RT[20])); - // reaction 60: CH4 + CO => CH3 + HCO - k_f = 728600000 * exp((0.211) * logT - (45173.7600892897) * invT); - qf[82] *= k_f; - qr[82] *= k_f * exp(-(g_RT[8] - g_RT[11] + g_RT[19] - g_RT[20])); - // reaction 61: HCO + HO2 => CH2O + O2 - k_f = 249900000 * exp((-0.061) * logT - (7004.7759880017) * invT); - qf[83] *= k_f; - qr[83] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[10] + g_RT[11])); - // reaction 62: CH2O + O2 => HCO + HO2 - k_f = 8070000000 * exp(-(26881.8342872881) * invT); - qf[84] *= k_f; - qr[84] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[10] - g_RT[11])); - // reaction 63: HCO + HO2 => CO2 + H + OH - k_f = 30000000; - qf[85] *= k_f; - qr[85] *= - k_f * exp(-(-g_RT[0] - g_RT[4] + g_RT[6] - g_RT[9] + g_RT[11])) * (refCinv); - // reaction 64: O2CHO => HCO + O2 - k_f = 9.959e+15 * exp((-1.126) * logT - (20631.8832979935) * invT); - qf[86] *= k_f; - qr[86] *= k_f * exp(-(-g_RT[3] - g_RT[11] + g_RT[13])) * (refCinv); - // reaction 65: HCO + O2 => O2CHO - k_f = 120000 * exp(-(-553.538332385192) * invT); - qf[87] *= k_f; - qr[87] *= k_f * exp(-(g_RT[3] + g_RT[11] - g_RT[13])) * (refC); - // reaction 66: CH2O + O2CHO => HCO + HO2CHO - k_f = 1990000 * exp(-(5867.50632328303) * invT); - qf[88] *= k_f; - qr[88] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[12] + g_RT[13])); - // reaction 67: HCO + HO2CHO => CH2O + O2CHO - k_f = 390800000 * exp((-0.909) * logT - (5942.98882315374) * invT); - qf[89] *= k_f; - qr[89] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[12] - g_RT[13])); - // reaction 68: HO2CHO => OCHO + OH - k_f = 501000000000000 * exp(-(20204.1491320595) * invT); - qf[90] *= k_f; - qr[90] *= k_f * exp(-(-g_RT[4] + g_RT[12] - g_RT[14])) * (refCinv); - // reaction 69: OCHO + OH => HO2CHO - k_f = 385.6 * exp((1.532) * logT - (-3206.49659450767) * invT); - qf[91] *= k_f; - qr[91] *= k_f * exp(-(g_RT[4] - g_RT[12] + g_RT[14])) * (refC); - // reaction 70: OCHO + M => CO2 + H + M - k_f = 531800000 * exp((-0.353) * logT - (8846.54898484697) * invT); - Corr = mixture; - qf[29] *= Corr * k_f; - qr[29] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[9] + g_RT[14])) * (refCinv); - // reaction 71: CO2 + H + M => OCHO + M - k_f = 75 * exp(-(14593.2833083369) * invT); - Corr = mixture; - qf[30] *= Corr * k_f; - qr[30] *= Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[14])) * (refC); - // reaction 72: CH2O + CO => 2 HCO - k_f = 91860000 * exp((0.37) * logT - (36754.9452703767) * invT); - qf[92] *= k_f; - qr[92] *= k_f * exp(-(g_RT[8] + g_RT[10] - 2.000000 * g_RT[11])); - // reaction 73: 2 HCO => CH2O + CO - k_f = 18000000; - qf[93] *= k_f; - qr[93] *= k_f * exp(-(-g_RT[8] - g_RT[10] + 2.000000 * g_RT[11])); - // reaction 74: 2 HCO => 2 CO + H2 - k_f = 3000000; - qf[94] *= k_f; - qr[94] *= k_f * exp(-(-g_RT[1] - 2.000000 * g_RT[8] + 2.000000 * g_RT[11])) * - (refCinv); - // reaction 75: H + HCO (+M) <=> CH2O (+M) - k_f = 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = - Corr / k_f * 1350000000000 * exp(-2.57 * logT - (717.083748771726) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2176) * exp(-T * 0.003690036900369) + - 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[2] *= Corr * k_f; - qr[2] *= Corr * k_f * exp(-(g_RT[0] - g_RT[10] + g_RT[11])) * (refC); - // reaction 76: CO + H2 (+M) <=> CH2O (+M) - k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = Corr / k_f * 5.07e+15 * exp(-3.42 * logT - (42445.3193272965) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.0679999999999999) * exp(-T * 0.0050761421319797) + - 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[3] *= Corr * k_f; - qr[3] *= Corr * k_f * exp(-(g_RT[1] + g_RT[8] - g_RT[10])) * (refC); - // reaction 77: CH2O + OH => H2O + HCO - k_f = 78.2 * exp((1.63) * logT - (-530.893582423979) * invT); - qf[95] *= k_f; - qr[95] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[10] - g_RT[11])); - // reaction 78: H2O + HCO => CH2O + OH - k_f = 4.896 * exp((1.811) * logT - (14608.379808311) * invT); - qf[96] *= k_f; - qr[96] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[10] + g_RT[11])); - // reaction 79: CH2O + H => H2 + HCO - k_f = 57.4 * exp((1.9) * logT - (1378.81366430493) * invT); - qf[97] *= k_f; - qr[97] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[10] - g_RT[11])); - // reaction 80: H2 + HCO => CH2O + H - k_f = 0.339 * exp((2.187) * logT - (9022.67481787862) * invT); - qf[98] *= k_f; - qr[98] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[10] + g_RT[11])); - // reaction 81: CH2O + O => HCO + OH - k_f = 6260 * exp((1.15) * logT - (1137.26966471867) * invT); - qf[99] *= k_f; - qr[99] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[10] - g_RT[11])); - // reaction 82: HCO + OH => CH2O + O - k_f = 19.19 * exp((1.418) * logT - (8071.5953195077) * invT); - qf[100] *= k_f; - qr[100] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[10] + g_RT[11])); - // reaction 83: CH2O + CH3 => CH4 + HCO - k_f = 3.83e-05 * exp((3.36) * logT - (2169.87026294995) * invT); - qf[101] *= k_f; - qr[101] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[19] + g_RT[20])); - // reaction 84: CH4 + HCO => CH2O + CH3 - k_f = 0.0002063 * exp((3.201) * logT - (10587.6786485313) * invT); - qf[102] *= k_f; - qr[102] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[19] - g_RT[20])); - // reaction 85: CH2O + HO2 => H2O2 + HCO - k_f = 7.1e-09 * exp((4.517) * logT - (3311.16566099506) * invT); - qf[103] *= k_f; - qr[103] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[10] - g_RT[11])); - // reaction 86: H2O2 + HCO => CH2O + HO2 - k_f = 2.426e-08 * exp((4.108) * logT - (2903.05694502743) * invT); - qf[104] *= k_f; - qr[104] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[10] + g_RT[11])); - // reaction 87: CH3O (+M) <=> CH2O + H (+M) - k_f = 68000000000000 * exp(-(13169.1801441095) * invT); - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = Corr / k_f * 1.867e+19 * exp(-3 * logT - (12231.6874957153) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.1) * exp(-T * 0.0004) + 0.9 * exp(-T * 0.000769230769230769) + - exp(-1e+99 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[4] *= Corr * k_f; - qr[4] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[10] + g_RT[16])) * (refCinv); - // reaction 88: CH3O + O2 => CH2O + HO2 - k_f = 4.38e-25 * exp((9.5) * logT - (-2768.19487859176) * invT); - qf[105] *= k_f; - qr[105] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[10] + g_RT[16])); - // reaction 89: CH2O + HO2 => CH3O + O2 - k_f = 1.416e-26 * exp((9.816) * logT - (10607.8073151635) * invT); - qf[106] *= k_f; - qr[106] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[10] - g_RT[16])); - // reaction 90: CH3 + CH3O => CH2O + CH4 - k_f = 12000000; - qf[107] *= k_f; - qr[107] *= k_f * exp(-(-g_RT[10] + g_RT[16] - g_RT[19] + g_RT[20])); - // reaction 91: CH2O + CH4 => CH3 + CH3O - k_f = 67490000 * exp((0.218) * logT - (41671.3720952888) * invT); - qf[108] *= k_f; - qr[108] *= k_f * exp(-(g_RT[10] - g_RT[16] + g_RT[19] - g_RT[20])); - // reaction 92: CH3O + H => CH2O + H2 - k_f = 20000000; - qf[109] *= k_f; - qr[109] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[10] + g_RT[16])); - // reaction 93: CH2O + H2 => CH3O + H - k_f = 123300 * exp((0.664) * logT - (40896.4184299496) * invT); - qf[110] *= k_f; - qr[110] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[10] - g_RT[16])); - // reaction 94: CH3O + HO2 => CH2O + H2O2 - k_f = 301000; - qf[111] *= k_f; - qr[111] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[10] + g_RT[16])); - // reaction 95: CH2O + H2O2 => CH3O + HO2 - k_f = 1074000 * exp((-0.031) * logT - (32844.9517770741) * invT); - qf[112] *= k_f; - qr[112] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[10] - g_RT[16])); - // reaction 96: CH2O + H (+M) <=> CH2OH (+M) - k_f = 540000 * exp((0.454) * logT - (1811.57999689699) * invT); - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = Corr / k_f * 1.27e+20 * exp(-4.82 * logT - (3286.00482770482) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.2813) * exp(-T * 0.00970873786407767) + - 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[5] *= Corr * k_f; - qr[5] *= Corr * k_f * exp(-(g_RT[0] + g_RT[10] - g_RT[15])) * (refC); - // reaction 97: CH2OH + O2 => CH2O + HO2 - k_f = 1510000000 * exp((-1) * logT); - qf[113] *= k_f; - qr[113] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[10] + g_RT[15])); - // reaction 98: CH2O + HO2 => CH2OH + O2 - k_f = 197500000 * exp((-0.58) * logT - (10094.5263160427) * invT); - qf[114] *= k_f; - qr[114] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[10] - g_RT[15])); - // reaction 99: CH2OH + O2 => CH2O + HO2 - k_f = 241000000 * exp(-(2524.63801234228) * invT); - qf[115] *= k_f; - qr[115] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[10] + g_RT[15])); - // reaction 100: CH2O + HO2 => CH2OH + O2 - k_f = 31520000 * exp((0.42) * logT - (12620.6739783824) * invT); - qf[116] *= k_f; - qr[116] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[10] - g_RT[15])); - // reaction 101: CH2OH + H => CH2O + H2 - k_f = 6000000; - qf[117] *= k_f; - qr[117] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[10] + g_RT[15])); - // reaction 102: CH2O + H2 => CH2OH + H - k_f = 149700 * exp((0.768) * logT - (37615.4457689028) * invT); - qf[118] *= k_f; - qr[118] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[10] - g_RT[15])); - // reaction 103: CH2OH + HO2 => CH2O + H2O2 - k_f = 12000000; - qf[119] *= k_f; - qr[119] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[10] + g_RT[15])); - // reaction 104: CH2O + H2O2 => CH2OH + HO2 - k_f = 173200000 * exp((0.073) * logT - (29563.9791160273) * invT); - qf[120] *= k_f; - qr[120] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[10] - g_RT[15])); - // reaction 105: CH2OH + HCO => 2 CH2O - k_f = 180000000; - qf[121] *= k_f; - qr[121] *= k_f * exp(-(-2.000000 * g_RT[10] + g_RT[11] + g_RT[15])); - // reaction 106: 2 CH2O => CH2OH + HCO - k_f = 760200000 * exp((0.481) * logT - (29971.5846153291) * invT); - qf[122] *= k_f; - qr[122] *= k_f * exp(-(2.000000 * g_RT[10] - g_RT[11] - g_RT[15])); - // reaction 107: CH2OH + OH => CH2O + H2O - k_f = 24000000; - qf[123] *= k_f; - qr[123] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[10] + g_RT[15])); - // reaction 108: CH2O + H2O => CH2OH + OH - k_f = 6347000 * exp((0.662) * logT - (45108.3419227351) * invT); - qf[124] *= k_f; - qr[124] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[10] - g_RT[15])); - // reaction 109: CH2OH + O => CH2O + OH - k_f = 42000000; - qf[125] *= k_f; - qr[125] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[10] + g_RT[15])); - // reaction 110: CH2O + OH => CH2OH + O - k_f = 543800 * exp((0.749) * logT - (36905.9102701181) * invT); - qf[126] *= k_f; - qr[126] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[10] - g_RT[15])); - // reaction 111: CH3 + H (+M) <=> CH4 (+M) - k_f = 12700000000 * exp((-0.6) * logT - (192.731983003208) * invT); - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = Corr / k_f * 2.477e+21 * exp(-4.76 * logT - (1229.86153122673) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.217) * exp(-T * 0.0135135135135135) + - 0.783 * exp(-T * 0.000340136054421769) + exp(-6960 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[6] *= Corr * k_f; - qr[6] *= Corr * k_f * exp(-(g_RT[0] - g_RT[19] + g_RT[20])) * (refC); - // reaction 112: CH4 + H => CH3 + H2 - k_f = 0.614 * exp((2.5) * logT - (4824.33817506985) * invT); - qf[127] *= k_f; - qr[127] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[19] - g_RT[20])); - // reaction 113: CH3 + H2 => CH4 + H - k_f = 0.000673 * exp((2.946) * logT - (4049.38450973058) * invT); - qf[128] *= k_f; - qr[128] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[19] + g_RT[20])); - // reaction 114: CH4 + OH => CH3 + H2O - k_f = 0.0583 * exp((2.6) * logT - (1102.04449811234) * invT); - qf[129] *= k_f; - qr[129] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[19] - g_RT[20])); - // reaction 115: CH3 + H2O => CH4 + OH - k_f = 0.0006776 * exp((2.94) * logT - (7819.98698660534) * invT); - qf[130] *= k_f; - qr[130] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[19] + g_RT[20])); - // reaction 116: CH4 + O => CH3 + OH - k_f = 1020 * exp((1.5) * logT - (4327.66332592059) * invT); - qf[131] *= k_f; - qr[131] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[19] - g_RT[20])); - // reaction 117: CH3 + OH => CH4 + O - k_f = 0.5804 * exp((1.927) * logT - (2842.16772846506) * invT); - qf[132] *= k_f; - qr[132] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[19] + g_RT[20])); - // reaction 118: CH4 + HO2 => CH3 + H2O2 - k_f = 1.13e-05 * exp((3.74) * logT - (10572.5821485572) * invT); - qf[133] *= k_f; - qr[133] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[19] - g_RT[20])); - // reaction 119: CH3 + H2O2 => CH4 + HO2 - k_f = 7.166e-06 * exp((3.491) * logT - (1745.15539701077) * invT); - qf[134] *= k_f; - qr[134] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[19] + g_RT[20])); - // reaction 120: CH2 + CH4 => 2 CH3 - k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); - qf[135] *= k_f; - qr[135] *= k_f * exp(-(g_RT[19] - 2.000000 * g_RT[20] + g_RT[21])); - // reaction 121: 2 CH3 => CH2 + CH4 - k_f = 1.736 * exp((1.868) * logT - (6531.75232214526) * invT); - qf[136] *= k_f; - qr[136] *= k_f * exp(-(-g_RT[19] + 2.000000 * g_RT[20] - g_RT[21])); - // reaction 122: CH3 + OH => CH2O + H2 - k_f = 8000 * exp((0.5) * logT - (-883.145248487283) * invT); - qf[137] *= k_f; - qr[137] *= k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[10] + g_RT[20])); - // reaction 123: CH2O + H2 => CH3 + OH - k_f = 1066000 * exp((0.322) * logT - (34324.4087745399) * invT); - qf[138] *= k_f; - qr[138] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[10] - g_RT[20])); - // reaction 124: CH3 + OH => CH2(S) + H2O - k_f = 450800000000 * exp((-1.34) * logT - (713.058015445288) * invT); - qf[139] *= k_f; - qr[139] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[20] - g_RT[22])); - // reaction 125: CH2(S) + H2O => CH3 + OH - k_f = 16540000000 * exp((-0.855) * logT - (522.842115771104) * invT); - qf[140] *= k_f; - qr[140] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[20] + g_RT[22])); - // reaction 126: CH3 + OH => CH3O + H - k_f = 69.43 * exp((1.343) * logT - (5636.02665701286) * invT); - qf[141] *= k_f; - qr[141] *= k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[16] + g_RT[20])); - // reaction 127: CH3O + H => CH3 + OH - k_f = 1500000 * exp((0.5) * logT - (-55.3538332385192) * invT); - qf[142] *= k_f; - qr[142] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[16] - g_RT[20])); - // reaction 128: CH3 + OH => CH2OH + H - k_f = 30.9 * exp((1.596) * logT - (2267.49429611607) * invT); - qf[143] *= k_f; - qr[143] *= k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[15] + g_RT[20])); - // reaction 129: CH2OH + H => CH3 + OH - k_f = 165000 * exp((0.65) * logT - (-142.91353308854) * invT); - qf[144] *= k_f; - qr[144] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[15] - g_RT[20])); - // reaction 130: CH3 + OH => CH2 + H2O - k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); - qf[145] *= k_f; - qr[145] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[20] - g_RT[21])); - // reaction 131: CH2 + H2O => CH3 + OH - k_f = 0.9224 * exp((2.072) * logT - (7075.22632121436) * invT); - qf[146] *= k_f; - qr[146] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[20] + g_RT[21])); - // reaction 132: CH3 + HO2 => CH3O + OH - k_f = 1000000 * exp((0.269) * logT - (-345.961457740745) * invT); - qf[147] *= k_f; - qr[147] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[16] + g_RT[20])); - // reaction 133: CH3O + OH => CH3 + HO2 - k_f = 6190000 * exp((0.147) * logT - (12353.9691455059) * invT); - qf[148] *= k_f; - qr[148] *= k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[16] - g_RT[20])); - // reaction 134: CH3 + HO2 => CH4 + O2 - k_f = 0.116 * exp((2.23) * logT - (-1520.72076406186) * invT); - qf[149] *= k_f; - qr[149] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[19] + g_RT[20])); - // reaction 135: CH4 + O2 => CH3 + HO2 - k_f = 20.18 * exp((2.132) * logT - (26776.1587874691) * invT); - qf[150] *= k_f; - qr[150] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[19] - g_RT[20])); - // reaction 136: CH3 + O => CH2O + H - k_f = 55400000 * exp((0.05) * logT - (-68.4374665494419) * invT); - qf[151] *= k_f; - qr[151] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[10] + g_RT[20])); - // reaction 137: CH2O + H => CH3 + O - k_f = 3830000000 * exp((-0.147) * logT - (34425.0521077009) * invT); - qf[152] *= k_f; - qr[152] *= k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[10] - g_RT[20])); - // reaction 138: CH3 + O2 => CH3O + O - k_f = 7546000 * exp(-(14251.0959755897) * invT); - qf[153] *= k_f; - qr[153] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[16] + g_RT[20])); - // reaction 139: CH3O + O => CH3 + O2 - k_f = 471800000 * exp((-0.451) * logT - (144.926399751759) * invT); - qf[154] *= k_f; - qr[154] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[16] - g_RT[20])); - // reaction 140: CH3 + O2 => CH2O + OH - k_f = 2.641e-06 * exp((3.283) * logT - (4078.57107634725) * invT); - qf[155] *= k_f; - qr[155] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[10] + g_RT[20])); - // reaction 141: CH2O + OH => CH3 + O2 - k_f = 5.285e-07 * exp((3.477) * logT - (30152.7426150188) * invT); - qf[156] *= k_f; - qr[156] *= k_f * exp(-(-g_RT[3] + g_RT[4] + g_RT[10] - g_RT[20])); - // reaction 142: CH3 + O2 (+M) <=> CH3O2 (+M) - k_f = 7812 * exp((0.9) * logT); - Corr = mixture; - redP = Corr / k_f * 6850000000000 * exp(-3 * logT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4) * exp(-T * 0.001) + 0.6 * exp(-T * 0.0142857142857143) + - exp(-1700 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[7] *= Corr * k_f; - qr[7] *= Corr * k_f * exp(-(g_RT[3] - g_RT[18] + g_RT[20])) * (refC); - // reaction 143: CH2O + CH3O2 => CH3O2H + HCO - k_f = 1990000 * exp(-(5867.50632328303) * invT); - qf[157] *= k_f; - qr[157] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[17] + g_RT[18])); - // reaction 144: CH3O2H + HCO => CH2O + CH3O2 - k_f = 132300000 * exp((-0.853) * logT - (4659.2831086859) * invT); - qf[158] *= k_f; - qr[158] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[17] - g_RT[18])); - // reaction 145: CH3O2 + CH4 => CH3 + CH3O2H - k_f = 181000 * exp(-(9299.44398407122) * invT); - qf[159] *= k_f; - qr[159] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[19] - g_RT[20])); - // reaction 146: CH3 + CH3O2H => CH3O2 + CH4 - k_f = 2233000 * exp((-0.694) * logT - (-329.606916102091) * invT); - qf[160] *= k_f; - qr[160] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[19] + g_RT[20])); - // reaction 147: CH3 + CH3O2 => 2 CH3O - k_f = 5080000 * exp(-(-710.038715450459) * invT); - qf[161] *= k_f; - qr[161] *= k_f * exp(-(-2.000000 * g_RT[16] + g_RT[18] + g_RT[20])); - // reaction 148: 2 CH3O => CH3 + CH3O2 - k_f = 1967000 * exp((0.176) * logT - (14125.2918091385) * invT); - qf[162] *= k_f; - qr[162] *= k_f * exp(-(2.000000 * g_RT[16] - g_RT[18] - g_RT[20])); - // reaction 149: CH3O2 + HO2 => CH3O2H + O2 - k_f = 247000 * exp(-(-790.05016531341) * invT); - qf[163] *= k_f; - qr[163] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[17] + g_RT[18])); - // reaction 150: CH3O2H + O2 => CH3O2 + HO2 - k_f = 530200000 * exp((-0.792) * logT - (17874.2559693836) * invT); - qf[164] *= k_f; - qr[164] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[17] - g_RT[18])); - // reaction 151: 2 CH3O2 => 2 CH3O + O2 - k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - qf[165] *= k_f; - qr[165] *= k_f * - exp(-(-g_RT[3] - 2.000000 * g_RT[16] + 2.000000 * g_RT[18])) * - (refCinv); - // reaction 152: CH3O2 + H => CH3O + OH - k_f = 96000000; - qf[166] *= k_f; - qr[166] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[16] + g_RT[18])); - // reaction 153: CH3O + OH => CH3O2 + H - k_f = 1720 * exp((1.019) * logT - (20521.1756315165) * invT); - qf[167] *= k_f; - qr[167] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[16] - g_RT[18])); - // reaction 154: CH3O2 + O => CH3O + O2 - k_f = 36000000; - qf[168] *= k_f; - qr[168] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[16] + g_RT[18])); - // reaction 155: CH3O + O2 => CH3O2 + O - k_f = 222900 * exp((0.628) * logT - (28945.0226170875) * invT); - qf[169] *= k_f; - qr[169] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[16] - g_RT[18])); - // reaction 156: CH3O2H => CH3O + OH - k_f = 631000000000000 * exp(-(21286.0649635396) * invT); - qf[170] *= k_f; - qr[170] *= k_f * exp(-(-g_RT[4] - g_RT[16] + g_RT[17])) * (refCinv); - // reaction 157: CH3O + OH => CH3O2H - k_f = 2.514 * exp((1.883) * logT - (-1446.74791418857) * invT); - qf[171] *= k_f; - qr[171] *= k_f * exp(-(g_RT[4] + g_RT[16] - g_RT[17])) * (refC); - // reaction 158: CH2(S) => CH2 - k_f = 10000000000000; - qf[172] *= k_f; - qr[172] *= k_f * exp(-(-g_RT[21] + g_RT[22])); - // reaction 159: CH2 => CH2(S) - k_f = 4488000000000 * exp((-0.013) * logT - (4539.01432555857) * invT); - qf[173] *= k_f; - qr[173] *= k_f * exp(-(g_RT[21] - g_RT[22])); - // reaction 160: CH2(S) + CH4 => 2 CH3 - k_f = 16000000 * exp(-(-286.83349950869) * invT); - qf[174] *= k_f; - qr[174] *= k_f * exp(-(g_RT[19] - 2.000000 * g_RT[20] + g_RT[22])); - // reaction 161: 2 CH3 => CH2(S) + CH4 - k_f = 5067000 * exp((-0.145) * logT - (6622.33132199011) * invT); - qf[175] *= k_f; - qr[175] *= k_f * exp(-(-g_RT[19] + 2.000000 * g_RT[20] - g_RT[22])); - // reaction 162: CH2(S) + O2 => CO + H + OH - k_f = 70000000; - qf[176] *= k_f; - qr[176] *= - k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[4] - g_RT[8] + g_RT[22])) * (refCinv); - // reaction 163: CH2(S) + H2 => CH3 + H - k_f = 70000000; - qf[177] *= k_f; - qr[177] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[20] + g_RT[22])); - // reaction 164: CH3 + H => CH2(S) + H2 - k_f = 20220000000 * exp((-0.591) * logT - (7684.11848683807) * invT); - qf[178] *= k_f; - qr[178] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[20] - g_RT[22])); - // reaction 165: CH2(S) + H => CH2 + H - k_f = 30000000; - qf[179] *= k_f; - qr[179] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[21] + g_RT[22])); - // reaction 166: CH2 + H => CH2(S) + H - k_f = 13460000 * exp((-0.013) * logT - (4539.01432555857) * invT); - qf[180] *= k_f; - qr[180] *= k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[21] - g_RT[22])); - // reaction 167: CH2(S) + O => CO + 2 H - k_f = 30000000; - qf[181] *= k_f; - qr[181] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] - g_RT[8] + g_RT[22])) * - (refCinv); - // reaction 168: CH2(S) + OH => CH2O + H - k_f = 30000000; - qf[182] *= k_f; - qr[182] *= k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[10] + g_RT[22])); - // reaction 169: CH2O + H => CH2(S) + OH - k_f = 1154000000000 * exp((-0.77) * logT - (42889.1564265363) * invT); - qf[183] *= k_f; - qr[183] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[10] - g_RT[22])); - // reaction 170: CH2(S) + CO2 => CH2O + CO - k_f = 3000000; - qf[184] *= k_f; - qr[184] *= k_f * exp(-(-g_RT[8] + g_RT[9] - g_RT[10] + g_RT[22])); - // reaction 171: CH2O + CO => CH2(S) + CO2 - k_f = 43660 * exp((0.421) * logT - (30097.3887817803) * invT); - qf[185] *= k_f; - qr[185] *= k_f * exp(-(g_RT[8] - g_RT[9] + g_RT[10] - g_RT[22])); - // reaction 172: CH2 + H (+M) <=> CH3 (+M) - k_f = 25000000000 * exp((-0.8) * logT); - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = Corr / k_f * 3.2e+15 * exp(-3.14 * logT - (618.956498939805) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.32) * exp(-T * 0.0128205128205128) + - 0.68 * exp(-T * 0.00050125313283208) + exp(-5590 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[8] *= Corr * k_f; - qr[8] *= Corr * k_f * exp(-(g_RT[0] - g_RT[20] + g_RT[21])) * (refC); - // reaction 173: CH2 + O2 => CH2O + O - k_f = 2400000 * exp(-(754.82499870708) * invT); - qf[186] *= k_f; - qr[186] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[10] + g_RT[21])); - // reaction 174: CH2O + O => CH2 + O2 - k_f = 595500000 * exp((-0.365) * logT - (30686.1522807718) * invT); - qf[187] *= k_f; - qr[187] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[10] - g_RT[21])); - // reaction 175: CH2 + O2 => CO2 + 2 H - k_f = 5800000 * exp(-(754.82499870708) * invT); - qf[188] *= k_f; - qr[188] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[3] - g_RT[9] + g_RT[21])) * - (refCinv); - // reaction 176: CH2 + O2 => CO + H + OH - k_f = 5000000 * exp(-(754.82499870708) * invT); - qf[189] *= k_f; - qr[189] *= - k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[4] - g_RT[8] + g_RT[21])) * (refCinv); - // reaction 177: CH2 + O => CO + 2 H - k_f = 50000000; - qf[190] *= k_f; - qr[190] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] - g_RT[8] + g_RT[21])) * - (refCinv); - // reaction 178: 2 CH3 (+M) <=> C2H6 (+M) - k_f = 92140000000 * exp((-1.17) * logT - (319.945156118641) * invT); - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = - Corr / k_f * 1.135e+24 * exp(-5.246 * logT - (857.984415197047) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.595) * exp(-T * 0.000892857142857143) + - 0.405 * exp(-T * 0.014367816091954) + exp(-10000000000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[9] *= Corr * k_f; - qr[9] *= Corr * k_f * exp(-(2.000000 * g_RT[20] - g_RT[23])) * (refC); - // reaction 179: C2H5 + H (+M) <=> C2H6 (+M) - k_f = 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3364.00341090455) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.158) * exp(-T * 0.008) + 0.842 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[10] *= Corr * k_f; - qr[10] *= Corr * k_f * exp(-(g_RT[0] - g_RT[23] + g_RT[24])) * (refC); - // reaction 180: C2H6 + H => C2H5 + H2 - k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); - qf[191] *= k_f; - qr[191] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[23] - g_RT[24])); - // reaction 181: C2H5 + H2 => C2H6 + H - k_f = 0.01062 * exp((2.582) * logT - (4911.39465825406) * invT); - qf[192] *= k_f; - qr[192] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[23] + g_RT[24])); - // reaction 182: C2H6 + O => C2H5 + OH - k_f = 3.55 * exp((2.4) * logT - (2933.75316164152) * invT); - qf[193] *= k_f; - qr[193] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[23] - g_RT[24])); - // reaction 183: C2H5 + OH => C2H6 + O - k_f = 0.0001702 * exp((3.063) * logT - (3345.38439426978) * invT); - qf[194] *= k_f; - qr[194] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[23] + g_RT[24])); - // reaction 184: C2H6 + OH => C2H5 + H2O - k_f = 14.8 * exp((1.9) * logT - (478.055832514484) * invT); - qf[195] *= k_f; - qr[195] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[23] - g_RT[24])); - // reaction 185: C2H5 + H2O => C2H6 + OH - k_f = 0.0145 * exp((2.476) * logT - (9093.12515109128) * invT); - qf[196] *= k_f; - qr[196] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[23] + g_RT[24])); - // reaction 186: C2H6 + O2 => C2H5 + HO2 - k_f = 60300000 * exp(-(26101.8484552908) * invT); - qf[197] *= k_f; - qr[197] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[23] - g_RT[24])); - // reaction 187: C2H5 + HO2 => C2H6 + O2 - k_f = 29210 * exp((0.334) * logT - (-298.407482822199) * invT); - qf[198] *= k_f; - qr[198] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[23] + g_RT[24])); - // reaction 188: C2H6 + CH3 => C2H5 + CH4 - k_f = 1.51e-13 * exp((6) * logT - (3042.95117812114) * invT); - qf[199] *= k_f; - qr[199] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[23] - g_RT[24])); - // reaction 189: C2H5 + CH4 => C2H6 + CH3 - k_f = 1.273e-14 * exp((6.236) * logT - (4940.07800820493) * invT); - qf[200] *= k_f; - qr[200] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[23] + g_RT[24])); - // reaction 190: C2H6 + HO2 => C2H5 + H2O2 - k_f = 3.46e-05 * exp((3.61) * logT - (8514.42598541586) * invT); - qf[201] *= k_f; - qr[201] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[23] - g_RT[24])); - // reaction 191: C2H5 + H2O2 => C2H6 + HO2 - k_f = 1.849e-06 * exp((3.597) * logT - (1585.63571395067) * invT); - qf[202] *= k_f; - qr[202] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[23] + g_RT[24])); - // reaction 192: C2H6 + CH3O2 => C2H5 + CH3O2H - k_f = 1.94e-05 * exp((3.64) * logT - (8605.00498526071) * invT); - qf[203] *= k_f; - qr[203] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[23] - g_RT[24])); - // reaction 193: C2H5 + CH3O2H => C2H6 + CH3O2 - k_f = 2.017e-05 * exp((3.182) * logT - (872.577698505384) * invT); - qf[204] *= k_f; - qr[204] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[23] + g_RT[24])); - // reaction 194: C2H6 + CH2(S) => C2H5 + CH3 - k_f = 120000000; - qf[205] *= k_f; - qr[205] *= k_f * exp(-(-g_RT[20] + g_RT[22] + g_RT[23] - g_RT[24])); - // reaction 195: C2H5 + CH3 => C2H6 + CH2(S) - k_f = 3203000 * exp((0.091) * logT - (8806.29165158259) * invT); - qf[206] *= k_f; - qr[206] *= k_f * exp(-(g_RT[20] - g_RT[22] - g_RT[23] + g_RT[24])); - // reaction 196: C2H4 + H (+M) <=> C2H5 (+M) - k_f = 1081000 * exp((0.454) * logT - (916.860765096199) * invT); - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = Corr / k_f * 1.2e+30 * exp(-7.62 * logT - (3507.4201606589) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.025) * exp(-T * 0.00476190476190476) + - 0.975 * exp(-T * 0.00101626016260163) + exp(-4374 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[11] *= Corr * k_f; - qr[11] *= Corr * k_f * exp(-(g_RT[0] - g_RT[24] + g_RT[25])) * (refC); - // reaction 197: CH3O2 + H2 => CH3O2H + H - k_f = 150000000 * exp(-(13098.7298108969) * invT); - qf[207] *= k_f; - qr[207] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[18])); - // reaction 198: CH3O2H + H => CH3O2 + H2 - k_f = 1688000000000 * exp((-1.14) * logT - (4244.12935939701) * invT); - qf[208] *= k_f; - qr[208] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[17] - g_RT[18])); - // reaction 199: C2H3 + C2H5 => 2 C2H4 - k_f = 685900 * exp((0.11) * logT - (-2163.83166296029) * invT); - qf[209] *= k_f; - qr[209] *= k_f * exp(-(g_RT[24] - 2.000000 * g_RT[25] + g_RT[26])); - // reaction 200: 2 C2H4 => C2H3 + C2H5 - k_f = 482000000 * exp(-(35995.0881050116) * invT); - qf[210] *= k_f; - qr[210] *= k_f * exp(-(-g_RT[24] + 2.000000 * g_RT[25] - g_RT[26])); - // reaction 201: C2H5 + CH3 => C2H4 + CH4 - k_f = 0.0118 * exp((2.45) * logT - (-1469.89588081559) * invT); - qf[211] *= k_f; - qr[211] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[24] - g_RT[25])); - // reaction 202: C2H4 + CH4 => C2H5 + CH3 - k_f = 2.39 * exp((2.4) * logT - (33559.5194425168) * invT); - qf[212] *= k_f; - qr[212] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[24] + g_RT[25])); - // reaction 203: C2H5 + H => 2 CH3 - k_f = 96900000 * exp(-(110.707666477038) * invT); - qf[213] *= k_f; - qr[213] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[20] + g_RT[24])); - // reaction 204: 2 CH3 => C2H5 + H - k_f = 2029 * exp((1.028) * logT - (5288.8071576076) * invT); - qf[214] *= k_f; - qr[214] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[20] - g_RT[24])); - // reaction 205: C2H5 + H => C2H4 + H2 - k_f = 2000000; - qf[215] *= k_f; - qr[215] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[24] - g_RT[25])); - // reaction 206: C2H4 + H2 => C2H5 + H - k_f = 444000 * exp((0.396) * logT - (34253.9584413273) * invT); - qf[216] *= k_f; - qr[216] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[24] + g_RT[25])); - // reaction 207: C2H5 + O => CH3CHO + H - k_f = 110000000; - qf[217] *= k_f; - qr[217] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[24] - g_RT[28])); - // reaction 208: CH3CHO + H => C2H5 + O - k_f = 103300000000 * exp((-0.5) * logT - (38959.0342666014) * invT); - qf[218] *= k_f; - qr[218] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[24] + g_RT[28])); - // reaction 209: C2H5 + HO2 => C2H5O + OH - k_f = 11000000; - qf[219] *= k_f; - qr[219] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[24] - g_RT[32])); - // reaction 210: C2H5O + OH => C2H5 + HO2 - k_f = 9680000000 * exp((-0.723) * logT - (13913.9408095005) * invT); - qf[220] *= k_f; - qr[220] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[24] + g_RT[32])); - // reaction 211: C2H5 + CH3O2 => C2H5O + CH3O - k_f = 8000000 * exp(-(-503.21666580472) * invT); - qf[221] *= k_f; - qr[221] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[24] - g_RT[32])); - // reaction 212: C2H5O + CH3O => C2H5 + CH3O2 - k_f = 440400000 * exp((-0.425) * logT - (15544.3628067078) * invT); - qf[222] *= k_f; - qr[222] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[24] + g_RT[32])); - // reaction 213: C2H5O + O2 => CH3CHO + HO2 - k_f = 42800 * exp(-(552.028682387778) * invT); - qf[223] *= k_f; - qr[223] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[28] + g_RT[32])); - // reaction 214: CH3CHO + HO2 => C2H5O + O2 - k_f = 132.2 * exp((0.615) * logT - (17174.7848039151) * invT); - qf[224] *= k_f; - qr[224] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[28] - g_RT[32])); - // reaction 215: C2H5O => CH2O + CH3 - k_f = 1.321e+20 * exp((-2.018) * logT - (10441.7458154479) * invT); - qf[225] *= k_f; - qr[225] *= k_f * exp(-(-g_RT[10] - g_RT[20] + g_RT[32])) * (refCinv); - // reaction 216: CH2O + CH3 => C2H5O - k_f = 300000 * exp(-(3188.3807945387) * invT); - qf[226] *= k_f; - qr[226] *= k_f * exp(-(g_RT[10] + g_RT[20] - g_RT[32])) * (refC); - // reaction 217: C2H5O => CH3CHO + H - k_f = 5.428e+15 * exp((-0.687) * logT - (11186.5064808389) * invT); - qf[227] *= k_f; - qr[227] *= k_f * exp(-(-g_RT[0] - g_RT[28] + g_RT[32])) * (refCinv); - // reaction 218: CH3CHO + H => C2H5O - k_f = 8000000 * exp(-(3220.58666115021) * invT); - qf[228] *= k_f; - qr[228] *= k_f * exp(-(g_RT[0] + g_RT[28] - g_RT[32])) * (refC); - // reaction 219: C2H5O2 => C2H5 + O2 - k_f = 1.312e+62 * exp((-14.784) * logT - (24748.1956242761) * invT); - qf[229] *= k_f; - qr[229] *= k_f * exp(-(-g_RT[3] - g_RT[24] + g_RT[33])) * (refCinv); - // reaction 220: C2H5 + O2 => C2H5O2 - k_f = 2.876e+50 * exp((-13.82) * logT - (7357.027654065) * invT); - qf[230] *= k_f; - qr[230] *= k_f * exp(-(g_RT[3] + g_RT[24] - g_RT[33])) * (refC); - // reaction 221: C2H5 + O2 => C2H4 + HO2 - k_f = 756100000 * exp((-1.01) * logT - (2389.77594590661) * invT); - qf[231] *= k_f; - qr[231] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[24] - g_RT[25])); - // reaction 222: C2H4 + HO2 => C2H5 + O2 - k_f = 880200000 * exp((-0.962) * logT - (9123.31815103957) * invT); - qf[232] *= k_f; - qr[232] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[24] + g_RT[25])); - // reaction 223: C2H5 + O2 => C2H4 + HO2 - k_f = 4e-07 * exp((3.88) * logT - (6853.81098826028) * invT); - qf[233] *= k_f; - qr[233] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[24] - g_RT[25])); - // reaction 224: C2H4 + HO2 => C2H5 + O2 - k_f = 4.656e-07 * exp((3.928) * logT - (13586.8499767274) * invT); - qf[234] *= k_f; - qr[234] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[24] + g_RT[25])); - // reaction 225: C2H5 + O2 => CH3CHO + OH - k_f = 0.0008265 * exp((2.41) * logT - (2659.50007877794) * invT); - qf[235] *= k_f; - qr[235] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[24] - g_RT[28])); - // reaction 226: CH3CHO + OH => C2H5 + O2 - k_f = 0.002247 * exp((2.301) * logT - (33197.2034431374) * invT); - qf[236] *= k_f; - qr[236] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[24] + g_RT[28])); - // reaction 227: C2H5O2 => CH3CHO + OH - k_f = 2.52e+41 * exp((-10.2) * logT - (21995.6004623243) * invT); - qf[237] *= k_f; - qr[237] *= k_f * exp(-(-g_RT[4] - g_RT[28] + g_RT[33])) * (refCinv); - // reaction 228: CH3CHO + OH => C2H5O2 - k_f = 1.502e+30 * exp((-9.345) * logT - (35144.6519398016) * invT); - qf[238] *= k_f; - qr[238] *= k_f * exp(-(g_RT[4] + g_RT[28] - g_RT[33])) * (refC); - // reaction 229: C2H5O2 => C2H4 + HO2 - k_f = 1.815e+38 * exp((-8.45) * logT - (19066.8794673408) * invT); - qf[239] *= k_f; - qr[239] *= k_f * exp(-(-g_RT[6] - g_RT[25] + g_RT[33])) * (refCinv); - // reaction 230: C2H4 + HO2 => C2H5O2 - k_f = 4.632e+26 * exp((-7.438) * logT - (8403.71831893882) * invT); - qf[240] *= k_f; - qr[240] *= k_f * exp(-(g_RT[6] + g_RT[25] - g_RT[33])) * (refC); - // reaction 231: C2H3O1-2 => CH3CO - k_f = 850000000000000 * exp(-(7045.03332126608) * invT); - qf[241] *= k_f; - qr[241] *= k_f * exp(-(-g_RT[29] + g_RT[34])); - // reaction 232: CH3CO => C2H3O1-2 - k_f = 100200000000000 * exp((0.041) * logT - (24511.6837913479) * invT); - qf[242] *= k_f; - qr[242] *= k_f * exp(-(g_RT[29] - g_RT[34])); - // reaction 233: CH3CHO => CH3 + HCO - k_f = 7.687e+20 * exp((-1.342) * logT - (43754.6890917204) * invT); - qf[243] *= k_f; - qr[243] *= k_f * exp(-(-g_RT[11] - g_RT[20] + g_RT[28])) * (refCinv); - // reaction 234: CH3 + HCO => CH3CHO - k_f = 17500000; - qf[244] *= k_f; - qr[244] *= k_f * exp(-(g_RT[11] + g_RT[20] - g_RT[28])) * (refC); - // reaction 235: CH3CHO + H => CH3CO + H2 - k_f = 23700000 * exp(-(1832.71509686079) * invT); - qf[245] *= k_f; - qr[245] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[28] - g_RT[29])); - // reaction 236: CH3CO + H2 => CH3CHO + H - k_f = 16390 * exp((0.633) * logT - (8856.61331816307) * invT); - qf[246] *= k_f; - qr[246] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[28] + g_RT[29])); - // reaction 237: CH3CHO + O => CH3CO + OH - k_f = 5940000 * exp(-(940.008731723216) * invT); - qf[247] *= k_f; - qr[247] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[28] - g_RT[29])); - // reaction 238: CH3CO + OH => CH3CHO + O - k_f = 2133 * exp((0.614) * logT - (7251.35215424601) * invT); - qf[248] *= k_f; - qr[248] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[28] + g_RT[29])); - // reaction 239: CH3CHO + OH => CH3CO + H2O - k_f = 3370000 * exp(-(-311.491116133121) * invT); - qf[249] *= k_f; - qr[249] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[28] - g_RT[29])); - // reaction 240: CH3CO + H2O => CH3CHO + OH - k_f = 24720 * exp((0.527) * logT - (14205.8064756672) * invT); - qf[250] *= k_f; - qr[250] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[28] + g_RT[29])); - // reaction 241: CH3CHO + O2 => CH3CO + HO2 - k_f = 30100000 * exp(-(19700.9324662548) * invT); - qf[251] *= k_f; - qr[251] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[28] - g_RT[29])); - // reaction 242: CH3CO + HO2 => CH3CHO + O2 - k_f = 109200 * exp((0.285) * logT - (-799.108065297895) * invT); - qf[252] *= k_f; - qr[252] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[28] + g_RT[29])); - // reaction 243: CH3 + CH3CHO => CH3CO + CH4 - k_f = 7.08e-10 * exp((4.58) * logT - (989.323964972079) * invT); - qf[253] *= k_f; - qr[253] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[28] - g_RT[29])); - // reaction 244: CH3CO + CH4 => CH3 + CH3CHO - k_f = 4.468e-10 * exp((4.767) * logT - (8786.16298495041) * invT); - qf[254] *= k_f; - qr[254] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[28] + g_RT[29])); - // reaction 245: CH3CHO + HO2 => CH3CO + H2O2 - k_f = 3010000 * exp(-(5998.34265639226) * invT); - qf[255] *= k_f; - qr[255] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[28] - g_RT[29])); - // reaction 246: CH3CO + H2O2 => CH3CHO + HO2 - k_f = 1205000 * exp((-0.062) * logT - (4970.27100815322) * invT); - qf[256] *= k_f; - qr[256] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[28] + g_RT[29])); - // reaction 247: CH3CHO + CH3O2 => CH3CO + CH3O2H - k_f = 3010000 * exp(-(5998.34265639226) * invT); - qf[257] *= k_f; - qr[257] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[28] - g_RT[29])); - // reaction 248: CH3CO + CH3O2H => CH3CHO + CH3O2 - k_f = 23440000 * exp((-0.507) * logT - (4167.64042619469) * invT); - qf[258] *= k_f; - qr[258] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[28] + g_RT[29])); - // reaction 249: CH3CO (+M) <=> CH3 + CO (+M) - k_f = 3000000000000 * exp(-(8413.78265225491) * invT); - Corr = mixture; - redP = Corr / k_f * 1200000000 * exp(-(6299.26622254348) * invT); - Corr = redP / (1. + redP); - qf[18] *= Corr * k_f; - qr[18] *= Corr * k_f * exp(-(-g_RT[8] - g_RT[20] + g_RT[29])) * (refCinv); - // reaction 250: CH3CO + H => CH2CO + H2 - k_f = 20000000; - qf[259] *= k_f; - qr[259] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[29] - g_RT[30])); - // reaction 251: CH2CO + H2 => CH3CO + H - k_f = 10370000 * exp((0.201) * logT - (30474.8012811338) * invT); - qf[260] *= k_f; - qr[260] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[29] + g_RT[30])); - // reaction 252: CH3CO + O => CH2CO + OH - k_f = 20000000; - qf[261] *= k_f; - qr[261] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[29] - g_RT[30])); - // reaction 253: CH2CO + OH => CH3CO + O - k_f = 5381000 * exp((0.182) * logT - (29760.2336156911) * invT); - qf[262] *= k_f; - qr[262] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[29] + g_RT[30])); - // reaction 254: CH3 + CH3CO => CH2CO + CH4 - k_f = 50000000; - qf[263] *= k_f; - qr[263] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[29] - g_RT[30])); - // reaction 255: CH2CO + CH4 => CH3 + CH3CO - k_f = 23640000000 * exp((-0.245) * logT - (31249.7549464731) * invT); - qf[264] *= k_f; - qr[264] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[29] + g_RT[30])); - // reaction 256: CH2 + CO (+M) <=> CH2CO (+M) - k_f = 810000; - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.32224388449) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.4093) * exp(-T * 0.00363636363636364) + - 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[12] *= Corr * k_f; - qr[12] *= Corr * k_f * exp(-(g_RT[8] + g_RT[21] - g_RT[30])) * (refC); - // reaction 257: CH2CO + H => CH3 + CO - k_f = 11000000 * exp(-(1710.93666373605) * invT); - qf[265] *= k_f; - qr[265] *= k_f * exp(-(g_RT[0] - g_RT[8] - g_RT[20] + g_RT[30])); - // reaction 258: CH3 + CO => CH2CO + H - k_f = 2400000 * exp(-(20229.3099653497) * invT); - qf[266] *= k_f; - qr[266] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[20] - g_RT[30])); - // reaction 259: CH2CO + H => H2 + HCCO - k_f = 200000000 * exp(-(4025.73332643776) * invT); - qf[267] *= k_f; - qr[267] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[30] - g_RT[31])); - // reaction 260: H2 + HCCO => CH2CO + H - k_f = 143400 * exp((0.47) * logT - (2274.53932943733) * invT); - qf[268] *= k_f; - qr[268] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[30] + g_RT[31])); - // reaction 261: CH2CO + O => CH2 + CO2 - k_f = 1750000 * exp(-(679.342498836372) * invT); - qf[269] *= k_f; - qr[269] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[21] + g_RT[30])); - // reaction 262: CH2 + CO2 => CH2CO + O - k_f = 2854 * exp((0.809) * logT - (24879.0319573853) * invT); - qf[270] *= k_f; - qr[270] *= k_f * exp(-(-g_RT[2] + g_RT[9] + g_RT[21] - g_RT[30])); - // reaction 263: CH2CO + O => HCCO + OH - k_f = 10000000 * exp(-(4025.73332643776) * invT); - qf[271] *= k_f; - qr[271] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[30] - g_RT[31])); - // reaction 264: HCCO + OH => CH2CO + O - k_f = 3723 * exp((0.452) * logT - (1563.99739732107) * invT); - qf[272] *= k_f; - qr[272] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[30] + g_RT[31])); - // reaction 265: CH2CO + OH => H2O + HCCO - k_f = 10000000 * exp(-(1006.43333160944) * invT); - qf[273] *= k_f; - qr[273] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[30] - g_RT[31])); - // reaction 266: H2O + HCCO => CH2CO + OH - k_f = 76040 * exp((0.365) * logT - (6748.13548844129) * invT); - qf[274] *= k_f; - qr[274] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[30] + g_RT[31])); - // reaction 267: CH2CO + OH => CH2OH + CO - k_f = 2000000 * exp(-(-508.248832462767) * invT); - qf[275] *= k_f; - qr[275] *= k_f * exp(-(g_RT[4] - g_RT[8] - g_RT[15] + g_RT[30])); - // reaction 268: CH2OH + CO => CH2CO + OH - k_f = 8170 * exp((0.494) * logT - (12343.9048121898) * invT); - qf[276] *= k_f; - qr[276] *= k_f * exp(-(-g_RT[4] + g_RT[8] + g_RT[15] - g_RT[30])); - // reaction 269: CH2(S) + CH2CO => C2H4 + CO - k_f = 160000000; - qf[277] *= k_f; - qr[277] *= k_f * exp(-(-g_RT[8] + g_RT[22] - g_RT[25] + g_RT[30])); - // reaction 270: C2H4 + CO => CH2(S) + CH2CO - k_f = 375000000 * exp((0.217) * logT - (52032.603244208) * invT); - qf[278] *= k_f; - qr[278] *= k_f * exp(-(g_RT[8] - g_RT[22] + g_RT[25] - g_RT[30])); - // reaction 271: HCCO + OH => 2 CO + H2 - k_f = 100000000; - qf[279] *= k_f; - qr[279] *= k_f * exp(-(-g_RT[1] + g_RT[4] - 2.000000 * g_RT[8] + g_RT[31])) * - (refCinv); - // reaction 272: H + HCCO => CH2(S) + CO - k_f = 11000000; - qf[280] *= k_f; - qr[280] *= k_f * exp(-(g_RT[0] - g_RT[8] - g_RT[22] + g_RT[31])); - // reaction 273: CH2(S) + CO => H + HCCO - k_f = 40.61 * exp((1.561) * logT - (9329.6369840195) * invT); - qf[281] *= k_f; - qr[281] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[22] - g_RT[31])); - // reaction 274: HCCO + O => 2 CO + H - k_f = 80000000; - qf[282] *= k_f; - qr[282] *= k_f * exp(-(-g_RT[0] + g_RT[2] - 2.000000 * g_RT[8] + g_RT[31])) * - (refCinv); - // reaction 275: HCCO + O2 => 2 CO + OH - k_f = 42000 * exp(-(427.734165934012) * invT); - qf[283] *= k_f; - qr[283] *= - k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[8] + g_RT[31])) * (refCinv); - // reaction 276: C2H3 + H (+M) <=> C2H4 (+M) - k_f = 136000000 * exp((0.173) * logT - (332.122999431115) * invT); - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.67933047167) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.218) * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[13] *= Corr * k_f; - qr[13] *= Corr * k_f * exp(-(g_RT[0] - g_RT[25] + g_RT[26])) * (refC); - // reaction 277: C2H4 (+M) <=> C2H2 + H2 (+M) - k_f = 8000000000000 * exp((0.44) * logT - (44670.543423485) * invT); - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = Corr / k_f * 1.58e+45 * exp(-9.3 * logT - (49214.5899157016) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.265) * exp(-T * 0.00555555555555556) + - 0.735 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[14] *= Corr * k_f; - qr[14] *= Corr * k_f * exp(-(-g_RT[1] + g_RT[25] - g_RT[27])) * (refCinv); - // reaction 278: C2H4 + H => C2H3 + H2 - k_f = 50.7 * exp((1.93) * logT - (6516.65582217112) * invT); - qf[284] *= k_f; - qr[284] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[25] - g_RT[26])); - // reaction 279: C2H3 + H2 => C2H4 + H - k_f = 0.01602 * exp((2.436) * logT - (2611.6944955265) * invT); - qf[285] *= k_f; - qr[285] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[25] + g_RT[26])); - // reaction 280: C2H4 + O => CH3 + HCO - k_f = 8.564 * exp((1.88) * logT - (92.0886498422637) * invT); - qf[286] *= k_f; - qr[286] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[20] + g_RT[25])); - // reaction 281: CH3 + HCO => C2H4 + O - k_f = 0.0003297 * exp((2.602) * logT - (13154.0836441354) * invT); - qf[287] *= k_f; - qr[287] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[20] - g_RT[25])); - // reaction 282: C2H4 + OH => C2H3 + H2O - k_f = 1.8 * exp((2) * logT - (1258.0416645118) * invT); - qf[288] *= k_f; - qr[288] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[25] - g_RT[26])); - // reaction 283: C2H3 + H2O => C2H4 + OH - k_f = 0.006029 * exp((2.4) * logT - (4846.98292503106) * invT); - qf[289] *= k_f; - qr[289] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[25] + g_RT[26])); - // reaction 284: C2H4 + CH3 => C2H3 + CH4 - k_f = 6.62e-06 * exp((3.7) * logT - (4780.55832514484) * invT); - qf[290] *= k_f; - qr[290] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[25] - g_RT[26])); - // reaction 285: C2H3 + CH4 => C2H4 + CH3 - k_f = 1.908e-06 * exp((3.76) * logT - (1650.55066383948) * invT); - qf[291] *= k_f; - qr[291] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[25] + g_RT[26])); - // reaction 286: C2H4 + O2 => C2H3 + HO2 - k_f = 40000000 * exp(-(29287.2099498347) * invT); - qf[292] *= k_f; - qr[292] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[25] - g_RT[26])); - // reaction 287: C2H3 + HO2 => C2H4 + O2 - k_f = 66260 * exp((0.158) * logT - (-2138.16761300425) * invT); - qf[293] *= k_f; - qr[293] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[25] + g_RT[26])); - // reaction 288: C2H4 + CH3O2 => C2H3 + CH3O2H - k_f = 2230000 * exp(-(8650.29448518313) * invT); - qf[294] *= k_f; - qr[294] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[25] - g_RT[26])); - // reaction 289: C2H3 + CH3O2H => C2H4 + CH3O2 - k_f = 7929000 * exp((-0.634) * logT - (-4109.77050962715) * invT); - qf[295] *= k_f; - qr[295] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[25] + g_RT[26])); - // reaction 290: CH2(S) + CH3 => C2H4 + H - k_f = 20000000; - qf[296] *= k_f; - qr[296] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[22] - g_RT[25])); - // reaction 291: C2H4 + H => CH2(S) + CH3 - k_f = 61280000000000 * exp((-1.223) * logT - (36759.9774370348) * invT); - qf[297] *= k_f; - qr[297] *= k_f * exp(-(g_RT[0] - g_RT[20] - g_RT[22] + g_RT[25])); - // reaction 292: C2H2 + H (+M) <=> C2H3 (+M) - k_f = 5600000 * exp(-(1207.71999793133) * invT); - Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + - (2) * sc[23]; - redP = Corr / k_f * 3.8e+28 * exp(-7.27 * logT - (3633.22432711008) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.249) * exp(-T * 0.0101522842639594) + - 0.751 * exp(-T * 0.000768049155145929) + exp(-4167 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[15] *= Corr * k_f; - qr[15] *= Corr * k_f * exp(-(g_RT[0] - g_RT[26] + g_RT[27])) * (refC); - // reaction 293: C2H3 + O2 => C2H2 + HO2 - k_f = 2.12e-12 * exp((6) * logT - (4772.50685849196) * invT); - qf[298] *= k_f; - qr[298] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[26] - g_RT[27])); - // reaction 294: C2H2 + HO2 => C2H3 + O2 - k_f = 1.087e-11 * exp((5.905) * logT - (12092.2964792874) * invT); - qf[299] *= k_f; - qr[299] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[26] + g_RT[27])); - // reaction 295: C2H3 + O2 => CH2O + HCO - k_f = 8.5e+22 * exp((-5.312) * logT - (3270.90832773068) * invT); - qf[300] *= k_f; - qr[300] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[11] + g_RT[26])); - // reaction 296: CH2O + HCO => C2H3 + O2 - k_f = 3.994e+21 * exp((-4.883) * logT - (47025.5974194511) * invT); - qf[301] *= k_f; - qr[301] *= k_f * exp(-(-g_RT[3] + g_RT[10] + g_RT[11] - g_RT[26])); - // reaction 297: C2H3 + CH3 => C2H2 + CH4 - k_f = 392000; - qf[302] *= k_f; - qr[302] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[26] - g_RT[27])); - // reaction 298: C2H2 + CH4 => C2H3 + CH3 - k_f = 349700000 * exp((-0.193) * logT - (35617.6756056581) * invT); - qf[303] *= k_f; - qr[303] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[26] + g_RT[27])); - // reaction 299: C2H3 + H => C2H2 + H2 - k_f = 96400000; - qf[304] *= k_f; - qr[304] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[26] - g_RT[27])); - // reaction 300: C2H2 + H2 => C2H3 + H - k_f = 94270000 * exp((0.253) * logT - (34842.7219403188) * invT); - qf[305] *= k_f; - qr[305] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[26] + g_RT[27])); - // reaction 301: C2H3 + OH => C2H2 + H2O - k_f = 5000000; - qf[306] *= k_f; - qr[306] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[26] - g_RT[27])); - // reaction 302: C2H2 + H2O => C2H3 + OH - k_f = 51840000 * exp((0.147) * logT - (42335.6180941511) * invT); - qf[307] *= k_f; - qr[307] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[26] + g_RT[27])); - // reaction 303: C2H2 + O2 => HCCO + OH - k_f = 200 * exp((1.5) * logT - (15146.8216407221) * invT); - qf[308] *= k_f; - qr[308] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[27] - g_RT[31])); - // reaction 304: HCCO + OH => C2H2 + O2 - k_f = 2.039 * exp((1.541) * logT - (16238.8018055183) * invT); - qf[309] *= k_f; - qr[309] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[27] + g_RT[31])); - // reaction 305: C2H2 + O => CH2 + CO - k_f = 6.94 * exp((2) * logT - (956.111665028967) * invT); - qf[310] *= k_f; - qr[310] *= k_f * exp(-(g_RT[2] - g_RT[8] - g_RT[21] + g_RT[27])); - // reaction 306: CH2 + CO => C2H2 + O - k_f = 4.05e-05 * exp((3.198) * logT - (24335.5579583162) * invT); - qf[311] *= k_f; - qr[311] *= k_f * exp(-(-g_RT[2] + g_RT[8] + g_RT[21] - g_RT[27])); - // reaction 307: C2H2 + O => H + HCCO - k_f = 13.5 * exp((2) * logT - (956.111665028967) * invT); - qf[312] *= k_f; - qr[312] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[27] - g_RT[31])); - // reaction 308: H + HCCO => C2H2 + O - k_f = 47.55 * exp((1.65) * logT - (10466.9066487382) * invT); - qf[313] *= k_f; - qr[313] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[27] + g_RT[31])); - // reaction 309: C2H2 + OH => CH2CO + H - k_f = 32360000 * exp(-(6038.59998965664) * invT); - qf[314] *= k_f; - qr[314] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[27] - g_RT[30])); - // reaction 310: CH2CO + H => C2H2 + OH - k_f = 306100000000 * exp((-0.802) * logT - (18010.1244691509) * invT); - qf[315] *= k_f; - qr[315] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[27] + g_RT[30])); - // reaction 311: C2H2 + OH => CH3 + CO - k_f = 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); - qf[316] *= k_f; - qr[316] *= k_f * exp(-(g_RT[4] - g_RT[8] - g_RT[20] + g_RT[27])); - // reaction 312: CH3 + CO => C2H2 + OH - k_f = 3.495e-12 * exp((4.638) * logT - (26227.652621742) * invT); - qf[317] *= k_f; - qr[317] *= k_f * exp(-(-g_RT[4] + g_RT[8] + g_RT[20] - g_RT[27])); - // reaction 313: CH3COCH3 (+M) <=> CH3 + CH3CO (+M) - k_f = 7.108e+21 * exp((-1.57) * logT - (42612.3872603437) * invT); - Corr = mixture; - redP = - Corr / k_f * 7.013e+83 * exp(-20.38 * logT - (53919.6657409757) * invT); - F = redP / (1.0 + redP); - logPred = log10(redP); - logFcent = log10( - (0.137) * exp(-T * 1e-10) + 0.863 * exp(-T * 0.00240153698366955) + - exp(-3290000000 * invT)); - troe_c = -0.4 - 0.67 * logFcent; - troe_n = 0.75 - 1.27 * logFcent; - troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - qf[16] *= Corr * k_f; - qr[16] *= Corr * k_f * exp(-(-g_RT[20] - g_RT[29] + g_RT[35])) * (refCinv); - // reaction 314: CH3COCH3 + OH => CH3COCH2 + H2O - k_f = 0.125 * exp((2.483) * logT - (223.9314162831) * invT); - qf[318] *= k_f; - qr[318] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[35] - g_RT[36])); - // reaction 315: CH3COCH2 + H2O => CH3COCH3 + OH - k_f = 0.0862 * exp((2.322) * logT - (12434.4838120346) * invT); - qf[319] *= k_f; - qr[319] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[35] + g_RT[36])); - // reaction 316: CH3COCH3 + H => CH3COCH2 + H2 - k_f = 0.98 * exp((2.43) * logT - (2596.59799555235) * invT); - qf[320] *= k_f; - qr[320] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[35] - g_RT[36])); - // reaction 317: CH3COCH2 + H2 => CH3COCH3 + H - k_f = 0.06374 * exp((2.375) * logT - (7311.73815414258) * invT); - qf[321] *= k_f; - qr[321] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[35] + g_RT[36])); - // reaction 318: CH3COCH3 + O => CH3COCH2 + OH - k_f = 513000 * exp((0.211) * logT - (2460.72949578508) * invT); - qf[322] *= k_f; - qr[322] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[35] - g_RT[36])); - // reaction 319: CH3COCH2 + OH => CH3COCH3 + O - k_f = 17320 * exp((0.137) * logT - (6466.33415559065) * invT); - qf[323] *= k_f; - qr[323] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[35] + g_RT[36])); - // reaction 320: CH3 + CH3COCH3 => CH3COCH2 + CH4 - k_f = 396000 * exp(-(4923.47185823338) * invT); - qf[324] *= k_f; - qr[324] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[35] - g_RT[36])); - // reaction 321: CH3COCH2 + CH4 => CH3 + CH3COCH3 - k_f = 23500000 * exp((-0.501) * logT - (10411.5528154997) * invT); - qf[325] *= k_f; - qr[325] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[35] + g_RT[36])); - // reaction 322: CH3COCH3 + O2 => CH3COCH2 + HO2 - k_f = 60300000 * exp(-(24406.0082915289) * invT); - qf[326] *= k_f; - qr[326] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[35] - g_RT[36])); - // reaction 323: CH3COCH2 + HO2 => CH3COCH3 + O2 - k_f = 20570000 * exp((-0.403) * logT - (1600.73221392481) * invT); - qf[327] *= k_f; - qr[327] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[35] + g_RT[36])); - // reaction 324: CH3COCH3 + HO2 => CH3COCH2 + H2O2 - k_f = 17000000 * exp(-(10295.8129823646) * invT); - qf[328] *= k_f; - qr[328] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[35] - g_RT[36])); - // reaction 325: CH3COCH2 + H2O2 => CH3COCH3 + HO2 - k_f = 639700000 * exp((-0.75) * logT - (6959.48648807927) * invT); - qf[329] *= k_f; - qr[329] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[35] + g_RT[36])); - // reaction 326: CH3COCH3 + CH3O2 => CH3COCH2 + CH3O2H - k_f = 17000000 * exp(-(10295.8129823646) * invT); - qf[330] *= k_f; - qr[330] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[35] - g_RT[36])); - // reaction 327: CH3COCH2 + CH3O2H => CH3COCH3 + CH3O2 - k_f = 12450000000 * exp((-1.195) * logT - (6154.33982279172) * invT); - qf[331] *= k_f; - qr[331] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[35] + g_RT[36])); - // reaction 328: CH3COCH2 => CH2CO + CH3 - k_f = 100000000000000 * exp(-(15599.7166399463) * invT); - qf[332] *= k_f; - qr[332] *= k_f * exp(-(-g_RT[20] - g_RT[30] + g_RT[36])) * (refCinv); - // reaction 329: CH2CO + CH3 => CH3COCH2 - k_f = 100000 * exp(-(3019.29999482832) * invT); - qf[333] *= k_f; - qr[333] *= k_f * exp(-(g_RT[20] + g_RT[30] - g_RT[36])) * (refC); - // reaction 330: C2H3CHO => C2H3 + HCO - k_f = 2.003e+24 * exp((-2.135) * logT - (52032.603244208) * invT); - qf[334] *= k_f; - qr[334] *= k_f * exp(-(-g_RT[11] - g_RT[26] + g_RT[37])) * (refCinv); - // reaction 331: C2H3 + HCO => C2H3CHO - k_f = 18100000; - qf[335] *= k_f; - qr[335] *= k_f * exp(-(g_RT[11] + g_RT[26] - g_RT[37])) * (refC); - // reaction 332: C2H3CHO + H => C2H3CO + H2 - k_f = 13400000 * exp(-(1660.61499715557) * invT); - qf[336] *= k_f; - qr[336] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[37] - g_RT[38])); - // reaction 333: C2H3CO + H2 => C2H3CHO + H - k_f = 33110 * exp((0.613) * logT - (11412.953980451) * invT); - qf[337] *= k_f; - qr[337] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[37] + g_RT[38])); - // reaction 334: C2H3CHO + O => C2H3CO + OH - k_f = 5940000 * exp(-(940.008731723216) * invT); - qf[338] *= k_f; - qr[338] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[37] - g_RT[38])); - // reaction 335: C2H3CO + OH => C2H3CHO + O - k_f = 7618 * exp((0.594) * logT - (9983.81864956564) * invT); - qf[339] *= k_f; - qr[339] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[37] + g_RT[38])); - // reaction 336: C2H3CHO + OH => C2H3CO + H2O - k_f = 9.24 * exp((1.5) * logT - (-484.09443250414) * invT); - qf[340] *= k_f; - qr[340] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[37] - g_RT[38])); - // reaction 337: C2H3CO + H2O => C2H3CHO + OH - k_f = 0.242 * exp((2.007) * logT - (16762.1471379552) * invT); - qf[341] *= k_f; - qr[341] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[37] + g_RT[38])); - // reaction 338: C2H3CHO + O2 => C2H3CO + HO2 - k_f = 10050000 * exp(-(20480.9182982521) * invT); - qf[342] *= k_f; - qr[342] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[37] - g_RT[38])); - // reaction 339: C2H3CO + HO2 => C2H3CHO + O2 - k_f = 130200 * exp((0.265) * logT - (2712.84104535324) * invT); - qf[343] *= k_f; - qr[343] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[37] + g_RT[38])); - // reaction 340: C2H3CHO + HO2 => C2H3CO + H2O2 - k_f = 3010000 * exp(-(5998.34265639226) * invT); - qf[344] *= k_f; - qr[344] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[37] - g_RT[38])); - // reaction 341: C2H3CO + H2O2 => C2H3CHO + HO2 - k_f = 4303000 * exp((-0.082) * logT - (7699.21498681221) * invT); - qf[345] *= k_f; - qr[345] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[37] + g_RT[38])); - // reaction 342: C2H3CHO + CH3 => C2H3CO + CH4 - k_f = 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); - qf[346] *= k_f; - qr[346] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[37] - g_RT[38])); - // reaction 343: C2H3CO + CH4 => C2H3CHO + CH3 - k_f = 5.878 * exp((1.947) * logT - (13501.3031435406) * invT); - qf[347] *= k_f; - qr[347] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[37] + g_RT[38])); - // reaction 344: C2H3 + C2H3CHO => C2H3CO + C2H4 - k_f = 1740000 * exp(-(4247.14865939183) * invT); - qf[348] *= k_f; - qr[348] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[37] - g_RT[38])); - // reaction 345: C2H3CO + C2H4 => C2H3 + C2H3CHO - k_f = 10000000 * exp(-(14090.0666425322) * invT); - qf[349] *= k_f; - qr[349] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[37] + g_RT[38])); - // reaction 346: C2H3CHO + CH3O2 => C2H3CO + CH3O2H - k_f = 3010000 * exp(-(5998.34265639226) * invT); - qf[350] *= k_f; - qr[350] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[37] - g_RT[38])); - // reaction 347: C2H3CO + CH3O2H => C2H3CHO + CH3O2 - k_f = 83710000 * exp((-0.527) * logT - (6899.10048818271) * invT); - qf[351] *= k_f; - qr[351] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[37] + g_RT[38])); - // reaction 348: C2H3CO => C2H3 + CO - k_f = 1.37e+21 * exp((-2.179) * logT - (19831.768799364) * invT); - qf[352] *= k_f; - qr[352] *= k_f * exp(-(-g_RT[8] - g_RT[26] + g_RT[38])) * (refCinv); - // reaction 349: C2H3 + CO => C2H3CO - k_f = 151000 * exp(-(2420.4721625207) * invT); - qf[353] *= k_f; - qr[353] *= k_f * exp(-(g_RT[8] + g_RT[26] - g_RT[38])) * (refC); - // reaction 350: C2H5CO => C2H5 + CO - k_f = 2.46e+23 * exp((-3.208) * logT - (8831.45248487283) * invT); - qf[354] *= k_f; - qr[354] *= k_f * exp(-(-g_RT[8] - g_RT[24] + g_RT[39])) * (refCinv); - // reaction 351: C2H5 + CO => C2H5CO - k_f = 151000 * exp(-(2420.4721625207) * invT); - qf[355] *= k_f; - qr[355] *= k_f * exp(-(g_RT[8] + g_RT[24] - g_RT[39])) * (refC); - // reaction 352: IC3H7 => C3H6 + H - k_f = 69190000000000 * exp((-0.025) * logT - (18966.2361341799) * invT); - qf[356] *= k_f; - qr[356] *= k_f * exp(-(-g_RT[0] + g_RT[40] - g_RT[41])) * (refCinv); - // reaction 353: C3H6 + H => IC3H7 - k_f = 26400000 * exp(-(1086.94799813819) * invT); - qf[357] *= k_f; - qr[357] *= k_f * exp(-(g_RT[0] - g_RT[40] + g_RT[41])) * (refC); - // reaction 354: H + IC3H7 => C2H5 + CH3 - k_f = 20000000; - qf[358] *= k_f; - qr[358] *= k_f * exp(-(g_RT[0] - g_RT[20] - g_RT[24] + g_RT[40])); - // reaction 355: C2H5 + CH3 => H + IC3H7 - k_f = 43.44 * exp((1.176) * logT - (4337.72765923668) * invT); - qf[359] *= k_f; - qr[359] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[24] - g_RT[40])); - // reaction 356: IC3H7 + O2 => C3H6 + HO2 - k_f = 4.5e-25 * exp(-(2526.14766233969) * invT); - qf[360] *= k_f; - qr[360] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[40] - g_RT[41])); - // reaction 357: C3H6 + HO2 => IC3H7 + O2 - k_f = 2e-25 * exp(-(8806.29165158259) * invT); - qf[361] *= k_f; - qr[361] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[40] + g_RT[41])); - // reaction 358: IC3H7 + OH => C3H6 + H2O - k_f = 24100000; - qf[362] *= k_f; - qr[362] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[40] - g_RT[41])); - // reaction 359: C3H6 + H2O => IC3H7 + OH - k_f = 2985000 * exp((0.57) * logT - (42179.6209277516) * invT); - qf[363] *= k_f; - qr[363] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[40] + g_RT[41])); - // reaction 360: IC3H7 + O => CH3COCH3 + H - k_f = 48180000; - qf[364] *= k_f; - qr[364] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[35] + g_RT[40])); - // reaction 361: CH3COCH3 + H => IC3H7 + O - k_f = 12930000000 * exp((-0.19) * logT - (39945.3389315786) * invT); - qf[365] *= k_f; - qr[365] *= k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[35] - g_RT[40])); - // reaction 362: IC3H7 + O => CH3 + CH3CHO - k_f = 48180000; - qf[366] *= k_f; - qr[366] *= k_f * exp(-(g_RT[2] - g_RT[20] - g_RT[28] + g_RT[40])); - // reaction 363: CH3 + CH3CHO => IC3H7 + O - k_f = 127900 * exp((0.8) * logT - (43518.1772587922) * invT); - qf[367] *= k_f; - qr[367] *= k_f * exp(-(-g_RT[2] + g_RT[20] + g_RT[28] - g_RT[40])); - // reaction 364: C3H6 => C2H3 + CH3 - k_f = 2.73e+62 * exp((-13.28) * logT - (61996.2932271415) * invT); - qf[368] *= k_f; - qr[368] *= k_f * exp(-(-g_RT[20] - g_RT[26] + g_RT[41])) * (refCinv); - // reaction 365: C2H3 + CH3 => C3H6 - k_f = 6.822e+47 * exp((-11.779) * logT - (10341.102482287) * invT); - qf[369] *= k_f; - qr[369] *= k_f * exp(-(g_RT[20] + g_RT[26] - g_RT[41])) * (refC); - // reaction 366: C3H6 => C3H5-A + H - k_f = 2.01e+61 * exp((-13.26) * logT - (59631.1748978593) * invT); - qf[370] *= k_f; - qr[370] *= k_f * exp(-(-g_RT[0] + g_RT[41] - g_RT[42])) * (refCinv); - // reaction 367: C3H5-A + H => C3H6 - k_f = 2.041e+55 * exp((-13.52) * logT - (15403.4621402825) * invT); - qf[371] *= k_f; - qr[371] *= k_f * exp(-(g_RT[0] - g_RT[41] + g_RT[42])) * (refC); - // reaction 368: C3H6 => C3H5-S + H - k_f = 7.71e+69 * exp((-16.09) * logT - (70450.3332126608) * invT); - qf[372] *= k_f; - qr[372] *= k_f * exp(-(-g_RT[0] + g_RT[41] - g_RT[43])) * (refCinv); - // reaction 369: C3H5-S + H => C3H6 - k_f = 2.551e+61 * exp((-15.867) * logT - (14437.2861419374) * invT); - qf[373] *= k_f; - qr[373] *= k_f * exp(-(g_RT[0] - g_RT[41] + g_RT[43])) * (refC); - // reaction 370: C3H6 => C3H5-T + H - k_f = 5.62e+71 * exp((-16.58) * logT - (70098.0815465975) * invT); - qf[374] *= k_f; - qr[374] *= k_f * exp(-(-g_RT[0] + g_RT[41] - g_RT[44])) * (refCinv); - // reaction 371: C3H5-T + H => C3H6 - k_f = 4.26e+62 * exp((-16.164) * logT - (15136.757307406) * invT); - qf[375] *= k_f; - qr[375] *= k_f * exp(-(g_RT[0] - g_RT[41] + g_RT[44])) * (refC); - // reaction 372: C3H6 + O => C2H5 + HCO - k_f = 15.8 * exp((1.76) * logT - (-611.911465618539) * invT); - qf[376] *= k_f; - qr[376] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[24] + g_RT[41])); - // reaction 373: C2H5 + HCO => C3H6 + O - k_f = 9.188e-05 * exp((2.725) * logT - (11629.3371467471) * invT); - qf[377] *= k_f; - qr[377] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[24] - g_RT[41])); - // reaction 374: C3H6 + O => CH2CO + CH3 + H - k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); - qf[378] *= k_f; - qr[378] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[20] - g_RT[30] + g_RT[41])) * - (refCinv); - // reaction 375: C3H6 + O => CH3CHCO + 2 H - k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); - qf[379] *= k_f; - qr[379] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] + g_RT[41] - g_RT[54])) * - (refCinv); - // reaction 376: C3H6 + O => C3H5-A + OH - k_f = 524000 * exp((0.7) * logT - (2960.92686159497) * invT); - qf[380] *= k_f; - qr[380] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[41] - g_RT[42])); - // reaction 377: C3H5-A + OH => C3H6 + O - k_f = 110400 * exp((0.697) * logT - (10139.8158159651) * invT); - qf[381] *= k_f; - qr[381] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[41] + g_RT[42])); - // reaction 378: C3H6 + O => C3H5-S + OH - k_f = 120000 * exp((0.7) * logT - (4508.31810894448) * invT); - qf[382] *= k_f; - qr[382] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[41] - g_RT[43])); - // reaction 379: C3H5-S + OH => C3H6 + O - k_f = 82.39 * exp((1.18) * logT - (-104.165849821577) * invT); - qf[383] *= k_f; - qr[383] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[41] + g_RT[43])); - // reaction 380: C3H6 + O => C3H5-T + OH - k_f = 60300 * exp((0.7) * logT - (3840.54959342162) * invT); - qf[384] *= k_f; - qr[384] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[41] - g_RT[44])); - // reaction 381: C3H5-T + OH => C3H6 + O - k_f = 9.483 * exp((1.373) * logT - (289.852799503519) * invT); - qf[385] *= k_f; - qr[385] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[41] + g_RT[44])); - // reaction 382: C3H6 + OH => C3H5-A + H2O - k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); - qf[386] *= k_f; - qr[386] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[41] - g_RT[42])); - // reaction 383: C3H5-A + H2O => C3H6 + OH - k_f = 13.43 * exp((1.909) * logT - (15232.3684739089) * invT); - qf[387] *= k_f; - qr[387] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[41] + g_RT[42])); - // reaction 384: C3H6 + OH => C3H5-S + H2O - k_f = 2.11 * exp((2) * logT - (1397.93589760551) * invT); - qf[388] *= k_f; - qr[388] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[41] - g_RT[43])); - // reaction 385: C3H5-S + H2O => C3H6 + OH - k_f = 0.02959 * exp((2.393) * logT - (4989.8964581196) * invT); - qf[389] *= k_f; - qr[389] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[41] + g_RT[43])); - // reaction 386: C3H6 + OH => C3H5-T + H2O - k_f = 1.11 * exp((2) * logT - (730.167382082648) * invT); - qf[390] *= k_f; - qr[390] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[41] - g_RT[44])); - // reaction 387: C3H5-T + H2O => C3H6 + OH - k_f = 0.003565 * exp((2.586) * logT - (5384.4183241105) * invT); - qf[391] *= k_f; - qr[391] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[41] + g_RT[44])); - // reaction 388: C3H6 + HO2 => C3H5-A + H2O2 - k_f = 0.027 * exp((2.5) * logT - (6209.69365603024) * invT); - qf[392] *= k_f; - qr[392] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[41] - g_RT[42])); - // reaction 389: C3H5-A + H2O2 => C3H6 + HO2 - k_f = 6.341 * exp((1.82) * logT - (6043.63215631468) * invT); - qf[393] *= k_f; - qr[393] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[41] + g_RT[42])); - // reaction 390: C3H6 + HO2 => C3H5-S + H2O2 - k_f = 0.018 * exp((2.5) * logT - (13898.8443095264) * invT); - qf[394] *= k_f; - qr[394] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[41] - g_RT[43])); - // reaction 391: C3H5-S + H2O2 => C3H6 + HO2 - k_f = 0.01377 * exp((2.304) * logT - (1944.42919666944) * invT); - qf[395] *= k_f; - qr[395] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[41] + g_RT[43])); - // reaction 392: C3H6 + HO2 => C3H5-T + H2O2 - k_f = 0.009 * exp((2.5) * logT - (11870.8811463333) * invT); - qf[396] *= k_f; - qr[396] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[41] - g_RT[44])); - // reaction 393: C3H5-T + H2O2 => C3H6 + HO2 - k_f = 0.001577 * exp((2.497) * logT - (976.743548326961) * invT); - qf[397] *= k_f; - qr[397] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[41] + g_RT[44])); - // reaction 394: C3H6 + H => C3H5-A + H2 - k_f = 0.173 * exp((2.5) * logT - (1254.01593118536) * invT); - qf[398] *= k_f; - qr[398] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[41] - g_RT[42])); - // reaction 395: C3H5-A + H2 => C3H6 + H - k_f = 0.07023 * exp((2.515) * logT - (9143.44681767176) * invT); - qf[399] *= k_f; - qr[399] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[41] + g_RT[42])); - // reaction 396: C3H6 + H => C3H5-S + H2 - k_f = 0.804 * exp((2.5) * logT - (6179.50065608196) * invT); - qf[400] *= k_f; - qr[400] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[41] - g_RT[43])); - // reaction 397: C3H5-S + H2 => C3H6 + H - k_f = 0.001063 * exp((2.999) * logT - (2277.55862943216) * invT); - qf[401] *= k_f; - qr[401] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[41] + g_RT[43])); - // reaction 398: C3H6 + H => C3H5-T + H2 - k_f = 0.405 * exp((2.5) * logT - (4928.50402489142) * invT); - qf[402] *= k_f; - qr[402] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[41] - g_RT[44])); - // reaction 399: C3H5-T + H2 => C3H6 + H - k_f = 0.0001227 * exp((3.192) * logT - (2088.34916308959) * invT); - qf[403] *= k_f; - qr[403] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[41] + g_RT[44])); - // reaction 400: C3H6 + H => C2H4 + CH3 - k_f = 23000000 * exp(-(1281.69284780462) * invT); - qf[404] *= k_f; - qr[404] *= k_f * exp(-(g_RT[0] - g_RT[20] - g_RT[25] + g_RT[41])); - // reaction 401: C2H4 + CH3 => C3H6 + H - k_f = 72.72 * exp((1.271) * logT - (5636.02665701286) * invT); - qf[405] *= k_f; - qr[405] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[25] - g_RT[41])); - // reaction 402: C3H6 + O2 => C3H5-A + HO2 - k_f = 4000000 * exp(-(20078.3449656083) * invT); - qf[406] *= k_f; - qr[406] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[41] - g_RT[42])); - // reaction 403: C3H5-A + HO2 => C3H6 + O2 - k_f = 8514000 * exp((-0.333) * logT - (446.353182568786) * invT); - qf[407] *= k_f; - qr[407] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[41] + g_RT[42])); - // reaction 404: C3H6 + O2 => C3H5-S + HO2 - k_f = 2000000 * exp(-(31652.3282791169) * invT); - qf[408] *= k_f; - qr[408] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[41] - g_RT[43])); - // reaction 405: C3H5-S + HO2 => C3H6 + O2 - k_f = 13870 * exp((0.151) * logT - (230.976449604366) * invT); - qf[409] *= k_f; - qr[409] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[41] + g_RT[43])); - // reaction 406: C3H6 + O2 => C3H5-T + HO2 - k_f = 1400000 * exp(-(30545.2516143465) * invT); - qf[410] *= k_f; - qr[410] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[41] - g_RT[44])); - // reaction 407: C3H5-T + HO2 => C3H6 + O2 - k_f = 2224 * exp((0.344) * logT - (185.686949681942) * invT); - qf[411] *= k_f; - qr[411] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[41] + g_RT[44])); - // reaction 408: C3H6 + CH3 => C3H5-A + CH4 - k_f = 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - qf[412] *= k_f; - qr[412] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[41] - g_RT[42])); - // reaction 409: C3H5-A + CH4 => C3H6 + CH3 - k_f = 0.0008184 * exp((3.07) * logT - (11518.62948027) * invT); - qf[413] *= k_f; - qr[413] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[41] + g_RT[42])); - // reaction 410: C3H6 + CH3 => C3H5-S + CH4 - k_f = 1.348e-06 * exp((3.5) * logT - (6466.33415559065) * invT); - qf[414] *= k_f; - qr[414] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[41] - g_RT[43])); - // reaction 411: C3H5-S + CH4 => C3H6 + CH3 - k_f = 1.626e-06 * exp((3.553) * logT - (3338.84257761431) * invT); - qf[415] *= k_f; - qr[415] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[41] + g_RT[43])); - // reaction 412: C3H6 + CH3 => C3H5-T + CH4 - k_f = 8.4e-07 * exp((3.5) * logT - (5867.50632328303) * invT); - qf[416] *= k_f; - qr[416] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[41] - g_RT[44])); - // reaction 413: C3H5-T + CH4 => C3H6 + CH3 - k_f = 2.322e-07 * exp((3.746) * logT - (3800.29226015724) * invT); - qf[417] *= k_f; - qr[417] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[41] + g_RT[44])); - // reaction 414: C2H5 + C3H6 => C2H6 + C3H5-A - k_f = 100000 * exp(-(4931.52332488625) * invT); - qf[418] *= k_f; - qr[418] *= k_f * exp(-(-g_RT[23] + g_RT[24] + g_RT[41] - g_RT[42])); - // reaction 415: C2H6 + C3H5-A => C2H5 + C3H6 - k_f = 0.5369 * exp((1.33) * logT - (8272.88198582959) * invT); - qf[419] *= k_f; - qr[419] *= k_f * exp(-(g_RT[23] - g_RT[24] - g_RT[41] + g_RT[42])); - // reaction 416: C3H6 + CH3O2 => C3H5-A + CH3O2H - k_f = 324000 * exp(-(7497.92832049032) * invT); - qf[420] *= k_f; - qr[420] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[41] - g_RT[42])); - // reaction 417: C3H5-A + CH3O2H => C3H6 + CH3O2 - k_f = 20000 * exp(-(7548.2499870708) * invT); - qf[421] *= k_f; - qr[421] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[41] + g_RT[42])); - // reaction 418: C3H5-A => C2H2 + CH3 - k_f = 2.397e+48 * exp((-9.9) * logT - (41304.0239292514) * invT); - qf[422] *= k_f; - qr[422] *= k_f * exp(-(-g_RT[20] - g_RT[27] + g_RT[42])) * (refCinv); - // reaction 419: C2H2 + CH3 => C3H5-A - k_f = 2.61e+40 * exp((-9.82) * logT - (18593.8558014844) * invT); - qf[423] *= k_f; - qr[423] *= k_f * exp(-(g_RT[20] + g_RT[27] - g_RT[42])) * (refC); - // reaction 420: C3H5-A => C3H4-A + H - k_f = 41940000000000 * exp((0.216) * logT - (31164.2081132863) * invT); - qf[424] *= k_f; - qr[424] *= k_f * exp(-(-g_RT[0] + g_RT[42] - g_RT[46])) * (refCinv); - // reaction 421: C3H4-A + H => C3H5-A - k_f = 240000 * exp((0.69) * logT - (1513.17251407479) * invT); - qf[425] *= k_f; - qr[425] *= k_f * exp(-(g_RT[0] - g_RT[42] + g_RT[46])) * (refC); - // reaction 422: C3H5-A + HO2 => C3H5O + OH - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[426] *= k_f; - qr[426] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[42] - g_RT[49])); - // reaction 423: C3H5O + OH => C3H5-A + HO2 - k_f = 1605000 * exp((0.06) * logT - (5867.50632328303) * invT); - qf[427] *= k_f; - qr[427] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[42] + g_RT[49])); - // reaction 424: C3H5-A + CH3O2 => C3H5O + CH3O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[428] *= k_f; - qr[428] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[42] - g_RT[49])); - // reaction 425: C3H5O + CH3O => C3H5-A + CH3O2 - k_f = 1990000000 * exp((-0.74) * logT - (8564.74765199633) * invT); - qf[429] *= k_f; - qr[429] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[42] + g_RT[49])); - // reaction 426: C3H5-A + H => C3H4-A + H2 - k_f = 0.001232 * exp((3.035) * logT - (1299.30543110779) * invT); - qf[430] *= k_f; - qr[430] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[42] - g_RT[46])); - // reaction 427: C3H4-A + H2 => C3H5-A + H - k_f = 2.818e-06 * exp((3.784) * logT - (23761.8909592989) * invT); - qf[431] *= k_f; - qr[431] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[42] + g_RT[46])); - // reaction 428: C3H5-A + CH3 => C3H4-A + CH4 - k_f = 100000; - qf[432] *= k_f; - qr[432] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[42] - g_RT[46])); - // reaction 429: C3H4-A + CH4 => C3H5-A + CH3 - k_f = 4921000 * exp((0.05) * logT - (24043.6922921495) * invT); - qf[433] *= k_f; - qr[433] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[42] + g_RT[46])); - // reaction 430: C2H5 + C3H5-A => C2H6 + C3H4-A - k_f = 400000; - qf[434] *= k_f; - qr[434] *= k_f * exp(-(-g_RT[23] + g_RT[24] + g_RT[42] - g_RT[46])); - // reaction 431: C2H6 + C3H4-A => C2H5 + C3H5-A - k_f = 1802000 * exp((0.05) * logT - (20294.7281319043) * invT); - qf[435] *= k_f; - qr[435] *= k_f * exp(-(g_RT[23] - g_RT[24] - g_RT[42] + g_RT[46])); - // reaction 432: C2H5 + C3H5-A => C2H4 + C3H6 - k_f = 400000; - qf[436] *= k_f; - qr[436] *= k_f * exp(-(g_RT[24] - g_RT[25] - g_RT[41] + g_RT[42])); - // reaction 433: C2H4 + C3H6 => C2H5 + C3H5-A - k_f = 69370000000 * exp((-1.33) * logT - (26569.8399544892) * invT); - qf[437] *= k_f; - qr[437] *= k_f * exp(-(-g_RT[24] + g_RT[25] + g_RT[41] - g_RT[42])); - // reaction 434: C2H3 + C3H5-A => C2H4 + C3H4-A - k_f = 1000000; - qf[438] *= k_f; - qr[438] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[42] - g_RT[46])); - // reaction 435: C2H4 + C3H4-A => C2H3 + C3H5-A - k_f = 16240000 * exp((0.05) * logT - (24250.0111251294) * invT); - qf[439] *= k_f; - qr[439] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[42] + g_RT[46])); - // reaction 436: C3H4-A + C3H6 => 2 C3H5-A - k_f = 474.9 * exp((0.734) * logT - (14442.3183085955) * invT); - qf[440] *= k_f; - qr[440] *= k_f * exp(-(g_RT[41] - 2.000000 * g_RT[42] + g_RT[46])); - // reaction 437: 2 C3H5-A => C3H4-A + C3H6 - k_f = 84300 * exp(-(-131.842766440837) * invT); - qf[441] *= k_f; - qr[441] *= k_f * exp(-(-g_RT[41] + 2.000000 * g_RT[42] - g_RT[46])); - // reaction 438: C3H5-A + O2 => C3H4-A + HO2 - k_f = 2.18e+15 * exp((-2.85) * logT - (15478.9446401532) * invT); - qf[442] *= k_f; - qr[442] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[42] - g_RT[46])); - // reaction 439: C3H4-A + HO2 => C3H5-A + O2 - k_f = 26140000000000 * exp((-2.449) * logT - (10421.6171488157) * invT); - qf[443] *= k_f; - qr[443] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[42] + g_RT[46])); - // reaction 440: C3H5-A + O2 => C2H3CHO + OH - k_f = 24700000 * exp((-0.44) * logT - (11584.0476468246) * invT); - qf[444] *= k_f; - qr[444] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[37] + g_RT[42])); - // reaction 441: C2H3CHO + OH => C3H5-A + O2 - k_f = 19890000 * exp((-0.609) * logT - (37811.7002685666) * invT); - qf[445] *= k_f; - qr[445] *= k_f * exp(-(-g_RT[3] + g_RT[4] + g_RT[37] - g_RT[42])); - // reaction 442: C3H5-A + O2 => C2H2 + CH2O + OH - k_f = 9.72e+23 * exp((-5.71) * logT - (10793.9974815112) * invT); - qf[446] *= k_f; - qr[446] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[10] - g_RT[27] + g_RT[42])) * - (refCinv); - // reaction 443: C3H5-S => C2H2 + CH3 - k_f = 9.598e+39 * exp((-8.17) * logT - (21150.1964637724) * invT); - qf[447] *= k_f; - qr[447] *= k_f * exp(-(-g_RT[20] - g_RT[27] + g_RT[43])) * (refCinv); - // reaction 444: C2H2 + CH3 => C3H5-S - k_f = 1.61e+34 * exp((-8.58) * logT - (10230.39481581) * invT); - qf[448] *= k_f; - qr[448] *= k_f * exp(-(g_RT[20] + g_RT[27] - g_RT[43])) * (refC); - // reaction 445: C3H5-S => C3H4-P + H - k_f = 4.187e+15 * exp((-0.79) * logT - (18860.5606343609) * invT); - qf[449] *= k_f; - qr[449] *= k_f * exp(-(-g_RT[0] + g_RT[43] - g_RT[45])) * (refCinv); - // reaction 446: C3H4-P + H => C3H5-S - k_f = 5800000 * exp(-(1559.97166399463) * invT); - qf[450] *= k_f; - qr[450] *= k_f * exp(-(g_RT[0] - g_RT[43] + g_RT[45])) * (refC); - // reaction 447: C3H5-S + O2 => CH3CHO + HCO - k_f = 4335000; - qf[451] *= k_f; - qr[451] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[28] + g_RT[43])); - // reaction 448: CH3CHO + HCO => C3H5-S + O2 - k_f = 161100000000 * exp((-1.27) * logT - (48575.5047501296) * invT); - qf[452] *= k_f; - qr[452] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[28] - g_RT[43])); - // reaction 449: C3H5-S + H => C3H4-A + H2 - k_f = 3333000; - qf[453] *= k_f; - qr[453] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[43] - g_RT[46])); - // reaction 450: C3H4-A + H2 => C3H5-S + H - k_f = 7977000 * exp((0.11) * logT - (34651.499607313) * invT); - qf[454] *= k_f; - qr[454] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[43] + g_RT[46])); - // reaction 451: C3H5-S + CH3 => C3H4-A + CH4 - k_f = 100000; - qf[455] *= k_f; - qr[455] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[43] - g_RT[46])); - // reaction 452: C3H4-A + CH4 => C3H5-S + CH3 - k_f = 6253000 * exp((0.11) * logT - (34893.0436068993) * invT); - qf[456] *= k_f; - qr[456] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[43] + g_RT[46])); - // reaction 453: C3H5-T => C2H2 + CH3 - k_f = 2.163e+40 * exp((-8.31) * logT - (22700.1037944509) * invT); - qf[457] *= k_f; - qr[457] *= k_f * exp(-(-g_RT[20] - g_RT[27] + g_RT[44])) * (refCinv); - // reaction 454: C2H2 + CH3 => C3H5-T - k_f = 1.61e+34 * exp((-8.58) * logT - (10230.39481581) * invT); - qf[458] *= k_f; - qr[458] *= k_f * exp(-(g_RT[20] + g_RT[27] - g_RT[44])) * (refC); - // reaction 455: C3H5-T => C3H4-A + H - k_f = 350800000000000 * exp((-0.44) * logT - (20576.529464755) * invT); - qf[459] *= k_f; - qr[459] *= k_f * exp(-(-g_RT[0] + g_RT[44] - g_RT[46])) * (refCinv); - // reaction 456: C3H4-A + H => C3H5-T - k_f = 8500000 * exp(-(1006.43333160944) * invT); - qf[460] *= k_f; - qr[460] *= k_f * exp(-(g_RT[0] - g_RT[44] + g_RT[46])) * (refC); - // reaction 457: C3H5-T => C3H4-P + H - k_f = 1.075e+15 * exp((-0.6) * logT - (19368.8094668237) * invT); - qf[461] *= k_f; - qr[461] *= k_f * exp(-(-g_RT[0] + g_RT[44] - g_RT[45])) * (refCinv); - // reaction 458: C3H4-P + H => C3H5-T - k_f = 6500000 * exp(-(1006.43333160944) * invT); - qf[462] *= k_f; - qr[462] *= k_f * exp(-(g_RT[0] - g_RT[44] + g_RT[45])) * (refC); - // reaction 459: C3H5-T + O2 => C3H4-A + HO2 - k_f = 1.89e+24 * exp((-5.59) * logT - (7819.98698660534) * invT); - qf[463] *= k_f; - qr[463] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[44] - g_RT[46])); - // reaction 460: C3H4-A + HO2 => C3H5-T + O2 - k_f = 3.037e+25 * exp((-5.865) * logT - (13491.2388102245) * invT); - qf[464] *= k_f; - qr[464] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[44] + g_RT[46])); - // reaction 461: C3H5-T + O2 => CH3COCH2 + O - k_f = 381000000000 * exp((-1.36) * logT - (2807.94899519034) * invT); - qf[465] *= k_f; - qr[465] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[36] + g_RT[44])); - // reaction 462: CH3COCH2 + O => C3H5-T + O2 - k_f = 200000 * exp(-(8806.29165158259) * invT); - qf[466] *= k_f; - qr[466] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[36] - g_RT[44])); - // reaction 463: C3H5-T + O2 => CH2O + CH3CO - k_f = 3.71e+19 * exp((-3.96) * logT - (3544.15497726264) * invT); - qf[467] *= k_f; - qr[467] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[29] + g_RT[44])); - // reaction 464: CH2O + CH3CO => C3H5-T + O2 - k_f = 1.872e+21 * exp((-4.43) * logT - (50925.5265794376) * invT); - qf[468] *= k_f; - qr[468] *= k_f * exp(-(-g_RT[3] + g_RT[10] + g_RT[29] - g_RT[44])); - // reaction 465: C3H5-T + H => C3H4-P + H2 - k_f = 3333000; - qf[469] *= k_f; - qr[469] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[44] - g_RT[45])); - // reaction 466: C3H4-P + H2 => C3H5-T + H - k_f = 21380000000 * exp((-0.88) * logT - (35753.5441054253) * invT); - qf[470] *= k_f; - qr[470] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[44] + g_RT[45])); - // reaction 467: C3H5-T + CH3 => C3H4-P + CH4 - k_f = 100000; - qf[471] *= k_f; - qr[471] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[44] - g_RT[45])); - // reaction 468: C3H4-P + CH4 => C3H5-T + CH3 - k_f = 16760000000 * exp((-0.88) * logT - (35995.0881050116) * invT); - qf[472] *= k_f; - qr[472] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[44] + g_RT[45])); - // reaction 469: C3H4-A + M => C3H3 + H + M - k_f = 114300000000 * exp(-(35225.1666063304) * invT); - Corr = mixture; - qf[31] *= Corr * k_f; - qr[31] *= Corr * k_f * exp(-(-g_RT[0] + g_RT[46] - g_RT[47])) * (refCinv); - // reaction 470: C3H3 + H + M => C3H4-A + M - k_f = 1798 * exp((-0.38) * logT - (5339.12882418808) * invT); - Corr = mixture; - qf[32] *= Corr * k_f; - qr[32] *= Corr * k_f * exp(-(g_RT[0] - g_RT[46] + g_RT[47])) * (refC); - // reaction 471: C3H4-A => C3H4-P - k_f = 1.202e+15 * exp(-(46497.2199203561) * invT); - qf[473] *= k_f; - qr[473] *= k_f * exp(-(-g_RT[45] + g_RT[46])); - // reaction 472: C3H4-P => C3H4-A - k_f = 3.222e+18 * exp((-0.99) * logT - (48605.6977500779) * invT); - qf[474] *= k_f; - qr[474] *= k_f * exp(-(g_RT[45] - g_RT[46])); - // reaction 473: C3H4-A + O2 => C3H3 + HO2 - k_f = 40000000 * exp(-(19705.9646329128) * invT); - qf[475] *= k_f; - qr[475] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[46] - g_RT[47])); - // reaction 474: C3H3 + HO2 => C3H4-A + O2 - k_f = 317000 * exp((-0.086) * logT - (156.500383065268) * invT); - qf[476] *= k_f; - qr[476] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[46] + g_RT[47])); - // reaction 475: C3H4-A + HO2 => CH2 + CH2CO + OH - k_f = 4000000 * exp(-(9561.11665028967) * invT); - qf[477] *= k_f; - qr[477] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[21] - g_RT[30] + g_RT[46])) * - (refCinv); - // reaction 476: CH2 + CH2CO + OH => C3H4-A + HO2 - k_f = 1e-12; - qf[478] *= k_f; - qr[478] *= - k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[21] + g_RT[30] - g_RT[46])) * (refC); - // reaction 477: C3H4-A + OH => CH2CO + CH3 - k_f = 3120000 * exp(-(-199.777016324474) * invT); - qf[479] *= k_f; - qr[479] *= k_f * exp(-(g_RT[4] - g_RT[20] - g_RT[30] + g_RT[46])); - // reaction 478: CH2CO + CH3 => C3H4-A + OH - k_f = 180600000000 * exp((-1.38) * logT - (18151.0251355762) * invT); - qf[480] *= k_f; - qr[480] *= k_f * exp(-(-g_RT[4] + g_RT[20] + g_RT[30] - g_RT[46])); - // reaction 479: C3H4-A + OH => C3H3 + H2O - k_f = 10 * exp((2) * logT - (503.21666580472) * invT); - qf[481] *= k_f; - qr[481] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[46] - g_RT[47])); - // reaction 480: C3H3 + H2O => C3H4-A + OH - k_f = 0.1602 * exp((2.157) * logT - (15967.0648059838) * invT); - qf[482] *= k_f; - qr[482] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[46] + g_RT[47])); - // reaction 481: C3H4-A + O => C2H4 + CO - k_f = 7800000 * exp(-(805.146665287552) * invT); - qf[483] *= k_f; - qr[483] *= k_f * exp(-(g_RT[2] - g_RT[8] - g_RT[25] + g_RT[46])); - // reaction 482: C2H4 + CO => C3H4-A + O - k_f = 326.9 * exp((1.252) * logT - (61342.1115615953) * invT); - qf[484] *= k_f; - qr[484] *= k_f * exp(-(-g_RT[2] + g_RT[8] + g_RT[25] - g_RT[46])); - // reaction 483: C3H4-A + O => C2H2 + CH2O - k_f = 3e-09 * exp((4.61) * logT - (-2135.14831300943) * invT); - qf[485] *= k_f; - qr[485] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[27] + g_RT[46])); - // reaction 484: C2H2 + CH2O => C3H4-A + O - k_f = 0.000232 * exp((3.23) * logT - (40856.1610966852) * invT); - qf[486] *= k_f; - qr[486] *= k_f * exp(-(-g_RT[2] + g_RT[10] + g_RT[27] - g_RT[46])); - // reaction 485: C3H4-A + H => C3H3 + H2 - k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); - qf[487] *= k_f; - qr[487] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[46] - g_RT[47])); - // reaction 486: C3H3 + H2 => C3H4-A + H - k_f = 0.03022 * exp((2.262) * logT - (10487.0353153704) * invT); - qf[488] *= k_f; - qr[488] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[46] + g_RT[47])); - // reaction 487: C3H4-A + CH3 => C3H3 + CH4 - k_f = 3.67e-08 * exp((4.01) * logT - (3436.96982744624) * invT); - qf[489] *= k_f; - qr[489] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[46] - g_RT[47])); - // reaction 488: C3H3 + CH4 => C3H4-A + CH3 - k_f = 5.06e-08 * exp((3.826) * logT - (12182.8754791323) * invT); - qf[490] *= k_f; - qr[490] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[46] + g_RT[47])); - // reaction 489: C3H4-A + C3H5-A => C3H3 + C3H6 - k_f = 200000 * exp(-(3874.76832669634) * invT); - qf[491] *= k_f; - qr[491] *= k_f * exp(-(-g_RT[41] + g_RT[42] + g_RT[46] - g_RT[47])); - // reaction 490: C3H3 + C3H6 => C3H4-A + C3H5-A - k_f = 26440000000000 * exp((-2.71) * logT - (21205.5502970109) * invT); - qf[492] *= k_f; - qr[492] *= k_f * exp(-(g_RT[41] - g_RT[42] - g_RT[46] + g_RT[47])); - // reaction 491: C3H4-P + M => C3H3 + H + M - k_f = 114300000000 * exp(-(35225.1666063304) * invT); - Corr = mixture; - qf[33] *= Corr * k_f; - qr[33] *= Corr * k_f * exp(-(-g_RT[0] + g_RT[45] - g_RT[47])) * (refCinv); - // reaction 492: C3H3 + H + M => C3H4-P + M - k_f = 0.6708 * exp((0.61) * logT - (3230.6509944663) * invT); - Corr = mixture; - qf[34] *= Corr * k_f; - qr[34] *= Corr * k_f * exp(-(g_RT[0] - g_RT[45] + g_RT[47])) * (refC); - // reaction 493: C3H4-P + O2 => CH2 + HCCO + OH - k_f = 10 * exp((1.5) * logT - (15146.8216407221) * invT); - qf[493] *= k_f; - qr[493] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[21] - g_RT[31] + g_RT[45])) * - (refCinv); - // reaction 494: CH2 + HCCO + OH => C3H4-P + O2 - k_f = 1e-12; - qf[494] *= k_f; - qr[494] *= - k_f * exp(-(-g_RT[3] + g_RT[4] + g_RT[21] + g_RT[31] - g_RT[45])) * (refC); - // reaction 495: C3H4-P + O2 => C3H3 + HO2 - k_f = 20000000 * exp(-(20933.8132974763) * invT); - qf[495] *= k_f; - qr[495] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[45] - g_RT[47])); - // reaction 496: C3H3 + HO2 => C3H4-P + O2 - k_f = 637100 * exp((-0.208) * logT - (513.784215786619) * invT); - qf[496] *= k_f; - qr[496] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[45] + g_RT[47])); - // reaction 497: C3H4-P + HO2 => C2H4 + CO + OH - k_f = 3000000 * exp(-(9561.11665028967) * invT); - qf[497] *= k_f; - qr[497] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[8] - g_RT[25] + g_RT[45])) * - (refCinv); - // reaction 498: C2H4 + CO + OH => C3H4-P + HO2 - k_f = 1e-12; - qf[498] *= k_f; - qr[498] *= - k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[8] + g_RT[25] - g_RT[45])) * (refC); - // reaction 499: C3H4-P + OH => C3H3 + H2O - k_f = 10 * exp((2) * logT - (503.21666580472) * invT); - qf[499] *= k_f; - qr[499] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[45] - g_RT[47])); - // reaction 500: C3H3 + H2O => C3H4-P + OH - k_f = 0.6441 * exp((2.034) * logT - (15096.4999741416) * invT); - qf[500] *= k_f; - qr[500] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[45] + g_RT[47])); - // reaction 501: C3H4-P + OH => CH2CO + CH3 - k_f = 5e-10 * exp((4.5) * logT - (-503.21666580472) * invT); - qf[501] *= k_f; - qr[501] *= k_f * exp(-(g_RT[4] - g_RT[20] - g_RT[30] + g_RT[45])); - // reaction 502: CH2CO + CH3 => C3H4-P + OH - k_f = 1.079e-08 * exp((4.11) * logT - (15740.6173063716) * invT); - qf[502] *= k_f; - qr[502] *= k_f * exp(-(-g_RT[4] + g_RT[20] + g_RT[30] - g_RT[45])); - // reaction 503: C3H4-P + O => C2H3 + HCO - k_f = 3200000 * exp(-(1011.46549826749) * invT); - qf[503] *= k_f; - qr[503] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[26] + g_RT[45])); - // reaction 504: C2H3 + HCO => C3H4-P + O - k_f = 2548000 * exp((-0.39) * logT - (16279.0591387827) * invT); - qf[504] *= k_f; - qr[504] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[26] - g_RT[45])); - // reaction 505: C3H4-P + O => CH3 + HCCO - k_f = 960 * exp((1) * logT); - qf[505] *= k_f; - qr[505] *= k_f * exp(-(g_RT[2] - g_RT[20] - g_RT[31] + g_RT[45])); - // reaction 506: CH3 + HCCO => C3H4-P + O - k_f = 0.0143 * exp((1.793) * logT - (13581.8178100694) * invT); - qf[506] *= k_f; - qr[506] *= k_f * exp(-(-g_RT[2] + g_RT[20] + g_RT[31] - g_RT[45])); - // reaction 507: C3H4-P + O => CH2 + H + HCCO - k_f = 3.2e-25 * exp(-(1011.46549826749) * invT); - qf[507] *= k_f; - qr[507] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[21] - g_RT[31] + g_RT[45])) * - (refCinv); - // reaction 508: CH2 + H + HCCO => C3H4-P + O - k_f = 1e-42; - qf[508] *= k_f; - qr[508] *= - k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[21] + g_RT[31] - g_RT[45])) * (refC); - // reaction 509: C3H4-P + O => C3H3 + OH - k_f = 765 * exp((1.5) * logT - (4327.66332592059) * invT); - qf[509] *= k_f; - qr[509] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[47])); - // reaction 510: C3H3 + OH => C3H4-P + O - k_f = 217.7 * exp((1.31) * logT - (11307.2784806321) * invT); - qf[510] *= k_f; - qr[510] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[45] + g_RT[47])); - // reaction 511: C3H4-P + H => C3H3 + H2 - k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); - qf[511] *= k_f; - qr[511] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[45] - g_RT[47])); - // reaction 512: C3H3 + H2 => C3H4-P + H - k_f = 0.1215 * exp((2.14) * logT - (9616.47048352819) * invT); - qf[512] *= k_f; - qr[512] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[45] + g_RT[47])); - // reaction 513: C3H4-P + CH3 => C3H3 + CH4 - k_f = 1.5e-06 * exp((3.5) * logT - (2818.01332850643) * invT); - qf[513] *= k_f; - qr[513] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[45] - g_RT[47])); - // reaction 514: C3H3 + CH4 => C3H4-P + CH3 - k_f = 8.313e-06 * exp((3.195) * logT - (10693.3541483503) * invT); - qf[514] *= k_f; - qr[514] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[45] + g_RT[47])); - // reaction 515: C2H3 + C3H4-P => C2H4 + C3H3 - k_f = 1000000 * exp(-(3874.76832669634) * invT); - qf[515] *= k_f; - qr[515] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[45] - g_RT[47])); - // reaction 516: C2H4 + C3H3 => C2H3 + C3H4-P - k_f = 954100 * exp((-0.39) * logT - (26393.7141214575) * invT); - qf[516] *= k_f; - qr[516] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[45] + g_RT[47])); - // reaction 517: C3H4-P + C3H5-A => C3H3 + C3H6 - k_f = 1000000 * exp(-(3874.76832669634) * invT); - qf[517] *= k_f; - qr[517] *= k_f * exp(-(-g_RT[41] + g_RT[42] + g_RT[45] - g_RT[47])); - // reaction 518: C3H3 + C3H6 => C3H4-P + C3H5-A - k_f = 49310000000 * exp((-1.73) * logT - (19097.0724672891) * invT); - qf[518] *= k_f; - qr[518] *= k_f * exp(-(g_RT[41] - g_RT[42] - g_RT[45] + g_RT[47])); - // reaction 519: C3H3 + OH => C3H2 + H2O - k_f = 10000000; - qf[519] *= k_f; - qr[519] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[47] - g_RT[48])); - // reaction 520: C3H2 + H2O => C3H3 + OH - k_f = 1343000000 * exp(-(7890.437319818) * invT); - qf[520] *= k_f; - qr[520] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[47] + g_RT[48])); - // reaction 521: C3H3 + O2 => CH2CO + HCO - k_f = 30100 * exp(-(1444.23183085955) * invT); - qf[521] *= k_f; - qr[521] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[30] + g_RT[47])); - // reaction 522: CH2CO + HCO => C3H3 + O2 - k_f = 488100 * exp(-(29926.2951154067) * invT); - qf[522] *= k_f; - qr[522] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[30] - g_RT[47])); - // reaction 523: C3H2 + O2 => HCCO + HCO - k_f = 50000000; - qf[523] *= k_f; - qr[523] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[31] + g_RT[48])); - // reaction 524: HCCO + HCO => C3H2 + O2 - k_f = 232600000 * exp((-0.214) * logT - (38843.2944334663) * invT); - qf[524] *= k_f; - qr[524] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[31] - g_RT[48])); - // reaction 525: C3H4-A + HO2 => C2H4 + CO + OH - k_f = 1000000 * exp(-(7045.03332126608) * invT); - qf[525] *= k_f; - qr[525] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[8] - g_RT[25] + g_RT[46])) * - (refCinv); - // reaction 526: C2H4 + CO + OH => C3H4-A + HO2 - k_f = 1e-12; - qf[526] *= k_f; - qr[526] *= - k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[8] + g_RT[25] - g_RT[46])) * (refC); - // reaction 527: C3H4-A + HO2 => C3H3 + H2O2 - k_f = 30000000 * exp(-(7045.03332126608) * invT); - qf[527] *= k_f; - qr[527] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[46] - g_RT[47])); - // reaction 528: C3H3 + H2O2 => C3H4-A + HO2 - k_f = 15510000000 * exp((-1.38) * logT - (22141.5332954077) * invT); - qf[528] *= k_f; - qr[528] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[46] + g_RT[47])); - // reaction 529: C2H2 + CH3 => C3H4-P + H - k_f = 422.9 * exp((1.143) * logT - (6083.88948957906) * invT); - qf[529] *= k_f; - qr[529] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[27] - g_RT[45])); - // reaction 530: C3H4-P + H => C2H2 + CH3 - k_f = 100000000 * exp(-(2012.86666321888) * invT); - qf[530] *= k_f; - qr[530] *= k_f * exp(-(g_RT[0] - g_RT[20] - g_RT[27] + g_RT[45])); - // reaction 531: C2H2 + CH3 => C3H4-A + H - k_f = 67400000000000 * exp((-2.08) * logT - (15896.6144727711) * invT); - qf[531] *= k_f; - qr[531] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[27] - g_RT[46])); - // reaction 532: C3H4-A + H => C2H2 + CH3 - k_f = 6.407e+19 * exp((-3.345) * logT - (10955.0268145687) * invT); - qf[532] *= k_f; - qr[532] *= k_f * exp(-(g_RT[0] - g_RT[20] - g_RT[27] + g_RT[46])); - // reaction 533: C3H3 + H => C3H2 + H2 - k_f = 50000000; - qf[533] *= k_f; - qr[533] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[47] - g_RT[48])); - // reaction 534: C3H2 + H2 => C3H3 + H - k_f = 59.99 * exp((1.365) * logT - (2068.2204964574) * invT); - qf[534] *= k_f; - qr[534] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[47] + g_RT[48])); - // reaction 535: C3H2 + OH => C2H2 + HCO - k_f = 50000000; - qf[535] *= k_f; - qr[535] *= k_f * exp(-(g_RT[4] - g_RT[11] - g_RT[27] + g_RT[48])); - // reaction 536: C2H2 + HCO => C3H2 + OH - k_f = 22820000000 * exp((-0.254) * logT - (37751.3142686701) * invT); - qf[536] *= k_f; - qr[536] *= k_f * exp(-(-g_RT[4] + g_RT[11] + g_RT[27] - g_RT[48])); - // reaction 537: C3H2 + O2 => CO + H + HCCO - k_f = 50000000; - qf[537] *= k_f; - qr[537] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[8] - g_RT[31] + g_RT[48])) * - (refCinv); - // reaction 538: CH3CHCO + OH => C2H5 + CO2 - k_f = 1730000 * exp(-(-508.248832462767) * invT); - qf[538] *= k_f; - qr[538] *= k_f * exp(-(g_RT[4] - g_RT[9] - g_RT[24] + g_RT[54])); - // reaction 539: CH3CHCO + H => C2H5 + CO - k_f = 4400000 * exp(-(734.193115409086) * invT); - qf[539] *= k_f; - qr[539] *= k_f * exp(-(g_RT[0] - g_RT[8] - g_RT[24] + g_RT[54])); - // reaction 540: CH3CHCO + O => CH3CHO + CO - k_f = 3200000 * exp(-(-219.905682956663) * invT); - qf[540] *= k_f; - qr[540] *= k_f * exp(-(g_RT[2] - g_RT[8] - g_RT[28] + g_RT[54])); - // reaction 541: IC3H7O2 => IC3H7 + O2 - k_f = 3.132e+22 * exp((-2.167) * logT - (19202.7479671081) * invT); - qf[541] *= k_f; - qr[541] *= k_f * exp(-(-g_RT[3] - g_RT[40] + g_RT[52])) * (refCinv); - // reaction 542: IC3H7 + O2 => IC3H7O2 - k_f = 7540000; - qf[542] *= k_f; - qr[542] *= k_f * exp(-(g_RT[3] + g_RT[40] - g_RT[52])) * (refC); - // reaction 543: IC3H7O2 => C3H6OOH2-1 - k_f = 1800000000000 * exp(-(14794.5699746588) * invT); - qf[543] *= k_f; - qr[543] *= k_f * exp(-(-g_RT[50] + g_RT[52])); - // reaction 544: C3H6OOH2-1 => IC3H7O2 - k_f = 11220000000 * exp((0.119) * logT - (5942.98882315374) * invT); - qf[544] *= k_f; - qr[544] *= k_f * exp(-(g_RT[50] - g_RT[52])); - // reaction 545: C3H6OOH2-1 => C3H6 + HO2 - k_f = 3.239e+18 * exp((-2) * logT - (9546.02015031553) * invT); - qf[545] *= k_f; - qr[545] *= k_f * exp(-(-g_RT[6] - g_RT[41] + g_RT[50])) * (refCinv); - // reaction 546: C3H6 + HO2 => C3H6OOH2-1 - k_f = 100000 * exp(-(5912.79582320546) * invT); - qf[546] *= k_f; - qr[546] *= k_f * exp(-(g_RT[6] + g_RT[41] - g_RT[50])) * (refC); - // reaction 547: C3H6OOH2-1O2 => C3H6OOH2-1 + O2 - k_f = 5.227e+22 * exp((-2.244) * logT - (19031.6543007345) * invT); - qf[547] *= k_f; - qr[547] *= k_f * exp(-(-g_RT[3] - g_RT[50] + g_RT[51])) * (refCinv); - // reaction 548: C3H6OOH2-1 + O2 => C3H6OOH2-1O2 - k_f = 4520000; - qf[548] *= k_f; - qr[548] *= k_f * exp(-(g_RT[3] + g_RT[50] - g_RT[51])) * (refC); - // reaction 549: C3H6OOH2-1O2 => C3KET21 + OH - k_f = 300000000000 * exp(-(12001.7174794426) * invT); - qf[549] *= k_f; - qr[549] *= k_f * exp(-(-g_RT[4] + g_RT[51] - g_RT[53])) * (refCinv); - // reaction 550: C3KET21 + OH => C3H6OOH2-1O2 - k_f = 0.001397 * exp((1.834) * logT - (25035.0291237848) * invT); - qf[550] *= k_f; - qr[550] *= k_f * exp(-(g_RT[4] - g_RT[51] + g_RT[53])) * (refC); - // reaction 551: C3KET21 => CH2O + CH3CO + OH - k_f = 1e+16 * exp(-(21638.3166296029) * invT); - qf[551] *= k_f; - qr[551] *= k_f * exp(-(-g_RT[4] - g_RT[10] - g_RT[29] + g_RT[53])) * - ((refCinv * refCinv)); - // reaction 552: C3H5O => C2H3CHO + H - k_f = 100000000000000 * exp(-(14643.6049749173) * invT); - qf[552] *= k_f; - qr[552] *= k_f * exp(-(-g_RT[0] - g_RT[37] + g_RT[49])) * (refCinv); - // reaction 553: C2H3CHO + H => C3H5O - k_f = 167600000 * exp((-0.156) * logT - (9908.33614969493) * invT); - qf[553] *= k_f; - qr[553] *= k_f * exp(-(g_RT[0] + g_RT[37] - g_RT[49])) * (refC); - // reaction 554: C3H5O => C2H3 + CH2O - k_f = 1.464e+20 * exp((-1.968) * logT - (17657.8728030876) * invT); - qf[554] *= k_f; - qr[554] *= k_f * exp(-(-g_RT[10] - g_RT[26] + g_RT[49])) * (refCinv); - // reaction 555: C2H3 + CH2O => C3H5O - k_f = 150000 * exp(-(5334.09665753003) * invT); - qf[555] *= k_f; - qr[555] *= k_f * exp(-(g_RT[10] + g_RT[26] - g_RT[49])) * (refC); - // reaction 556: C3H5O + O2 => C2H3CHO + HO2 - k_f = 1000000 * exp(-(3019.29999482832) * invT); - qf[556] *= k_f; - qr[556] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[37] + g_RT[49])); - // reaction 557: C2H3CHO + HO2 => C3H5O + O2 - k_f = 128800 * exp(-(16102.933305751) * invT); - qf[557] *= k_f; - qr[557] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[37] - g_RT[49])); - // reaction 558: IC3H7O2 => C3H6 + HO2 - k_f = 1.015e+43 * exp((-9.409) * logT - (20878.4594642378) * invT); - qf[558] *= k_f; - qr[558] *= k_f * exp(-(-g_RT[6] - g_RT[41] + g_RT[52])) * (refCinv); - // reaction 559: C3H6 + HO2 => IC3H7O2 - k_f = 1.954e+27 * exp((-7.289) * logT - (8388.62181896468) * invT); - qf[559] *= k_f; - qr[559] *= k_f * exp(-(g_RT[6] + g_RT[41] - g_RT[52])) * (refC); - // reaction 560: SC4H9 => C3H6 + CH3 - k_f = 48030000000 * exp((1.044) * logT - (15272.6258071732) * invT); - qf[560] *= k_f; - qr[560] *= k_f * exp(-(-g_RT[20] - g_RT[41] + g_RT[55])) * (refCinv); - // reaction 561: C3H6 + CH3 => SC4H9 - k_f = 0.0176 * exp((2.48) * logT - (3084.71816138293) * invT); - qf[561] *= k_f; - qr[561] *= k_f * exp(-(g_RT[20] + g_RT[41] - g_RT[55])) * (refC); - // reaction 562: HO2 + TC4H9 => OH + TC4H9O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[562] *= k_f; - qr[562] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[57] - g_RT[63])); - // reaction 563: OH + TC4H9O => HO2 + TC4H9 - k_f = 4083000000000 * exp((-1.329) * logT - (14417.1574753052) * invT); - qf[563] *= k_f; - qr[563] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[57] + g_RT[63])); - // reaction 564: CH3O2 + TC4H9 => CH3O + TC4H9O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[564] *= k_f; - qr[564] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[57] - g_RT[63])); - // reaction 565: CH3O + TC4H9O => CH3O2 + TC4H9 - k_f = 255400000000 * exp((-1.03) * logT - (16550.7961383172) * invT); - qf[565] *= k_f; - qr[565] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[57] + g_RT[63])); - // reaction 566: IC4H9 => H + IC4H8 - k_f = 33710000000000 * exp((0.124) * logT - (16938.2729709869) * invT); - qf[566] *= k_f; - qr[566] *= k_f * exp(-(-g_RT[0] + g_RT[56] - g_RT[58])) * (refCinv); - // reaction 567: H + IC4H8 => IC4H9 - k_f = 625000 * exp((0.51) * logT - (1318.42766440837) * invT); - qf[567] *= k_f; - qr[567] *= k_f * exp(-(g_RT[0] - g_RT[56] + g_RT[58])) * (refC); - // reaction 568: IC4H9 => C3H6 + CH3 - k_f = 950400000000 * exp((0.773) * logT - (15448.7516402049) * invT); - qf[568] *= k_f; - qr[568] *= k_f * exp(-(-g_RT[20] - g_RT[41] + g_RT[56])) * (refCinv); - // reaction 569: C3H6 + CH3 => IC4H9 - k_f = 0.00189 * exp((2.67) * logT - (3447.03416076233) * invT); - qf[569] *= k_f; - qr[569] *= k_f * exp(-(g_RT[20] + g_RT[41] - g_RT[56])) * (refC); - // reaction 570: TC4H9 => H + IC4H8 - k_f = 1128000000000 * exp((0.703) * logT - (18397.6013018206) * invT); - qf[570] *= k_f; - qr[570] *= k_f * exp(-(-g_RT[0] + g_RT[57] - g_RT[58])) * (refCinv); - // reaction 571: H + IC4H8 => TC4H9 - k_f = 1060000 * exp((0.51) * logT - (618.956498939805) * invT); - qf[571] *= k_f; - qr[571] *= k_f * exp(-(g_RT[0] - g_RT[57] + g_RT[58])) * (refC); - // reaction 572: O2 + TC4H9 => HO2 + IC4H8 - k_f = 8.37e-07 * exp((3.59) * logT - (6018.47132302445) * invT); - qf[572] *= k_f; - qr[572] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[57] - g_RT[58])); - // reaction 573: HO2 + IC4H8 => O2 + TC4H9 - k_f = 1.648e-06 * exp((3.325) * logT - (12832.0249780204) * invT); - qf[573] *= k_f; - qr[573] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[57] + g_RT[58])); - // reaction 574: IC4H9 + O2 => HO2 + IC4H8 - k_f = 1.07e-06 * exp((3.71) * logT - (4690.9857586316) * invT); - qf[574] *= k_f; - qr[574] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[56] - g_RT[58])); - // reaction 575: HO2 + IC4H8 => IC4H9 + O2 - k_f = 4.158e-08 * exp((4.024) * logT - (13662.3324765981) * invT); - qf[575] *= k_f; - qr[575] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[56] + g_RT[58])); - // reaction 576: IC4H9O2 => IC4H9 + O2 - k_f = 6.64e+19 * exp((-1.575) * logT - (18156.0573022343) * invT); - qf[576] *= k_f; - qr[576] *= k_f * exp(-(-g_RT[3] - g_RT[56] + g_RT[61])) * (refCinv); - // reaction 577: IC4H9 + O2 => IC4H9O2 - k_f = 2260000; - qf[577] *= k_f; - qr[577] *= k_f * exp(-(g_RT[3] + g_RT[56] - g_RT[61])) * (refC); - // reaction 578: TC4H9O2 => O2 + TC4H9 - k_f = 3.331e+24 * exp((-2.472) * logT - (19056.8151340247) * invT); - qf[578] *= k_f; - qr[578] *= k_f * exp(-(-g_RT[3] - g_RT[57] + g_RT[60])) * (refCinv); - // reaction 579: O2 + TC4H9 => TC4H9O2 - k_f = 14100000; - qf[579] *= k_f; - qr[579] *= k_f * exp(-(g_RT[3] + g_RT[57] - g_RT[60])) * (refC); - // reaction 580: C3H6 + TC4H9O2 => C3H5-A + TC4H9O2H - k_f = 324000 * exp(-(7497.92832049032) * invT); - qf[580] *= k_f; - qr[580] *= k_f * exp(-(g_RT[41] - g_RT[42] + g_RT[60] - g_RT[64])); - // reaction 581: C3H5-A + TC4H9O2H => C3H6 + TC4H9O2 - k_f = 20000 * exp(-(7548.2499870708) * invT); - qf[581] *= k_f; - qr[581] *= k_f * exp(-(-g_RT[41] + g_RT[42] - g_RT[60] + g_RT[64])); - // reaction 582: IC4H8 + TC4H9O2 => IC4H7 + TC4H9O2H - k_f = 1400000 * exp(-(7497.92832049032) * invT); - qf[582] *= k_f; - qr[582] *= k_f * exp(-(g_RT[58] - g_RT[59] + g_RT[60] - g_RT[64])); - // reaction 583: IC4H7 + TC4H9O2H => IC4H8 + TC4H9O2 - k_f = 316000 * exp(-(6541.81665546136) * invT); - qf[583] *= k_f; - qr[583] *= k_f * exp(-(-g_RT[58] + g_RT[59] - g_RT[60] + g_RT[64])); - // reaction 584: C2H4 + TC4H9O2 => C2H3 + TC4H9O2H - k_f = 700000 * exp(-(8610.03715191875) * invT); - qf[584] *= k_f; - qr[584] *= k_f * exp(-(g_RT[25] - g_RT[26] + g_RT[60] - g_RT[64])); - // reaction 585: C2H3 + TC4H9O2H => C2H4 + TC4H9O2 - k_f = 100000 * exp(-(5032.1666580472) * invT); - qf[585] *= k_f; - qr[585] *= k_f * exp(-(-g_RT[25] + g_RT[26] - g_RT[60] + g_RT[64])); - // reaction 586: CH4 + TC4H9O2 => CH3 + TC4H9O2H - k_f = 11300000 * exp(-(10295.8129823646) * invT); - qf[586] *= k_f; - qr[586] *= k_f * exp(-(g_RT[19] - g_RT[20] + g_RT[60] - g_RT[64])); - // reaction 587: CH3 + TC4H9O2H => CH4 + TC4H9O2 - k_f = 750 * exp(-(644.117332230041) * invT); - qf[587] *= k_f; - qr[587] *= k_f * exp(-(-g_RT[19] + g_RT[20] - g_RT[60] + g_RT[64])); - // reaction 588: H2 + TC4H9O2 => H + TC4H9O2H - k_f = 30100000 * exp(-(13098.7298108969) * invT); - qf[588] *= k_f; - qr[588] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[60] - g_RT[64])); - // reaction 589: H + TC4H9O2H => H2 + TC4H9O2 - k_f = 48000000 * exp(-(4000.57249314752) * invT); - qf[589] *= k_f; - qr[589] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[60] + g_RT[64])); - // reaction 590: C2H6 + TC4H9O2 => C2H5 + TC4H9O2H - k_f = 17000000 * exp(-(10295.8129823646) * invT); - qf[590] *= k_f; - qr[590] *= k_f * exp(-(g_RT[23] - g_RT[24] + g_RT[60] - g_RT[64])); - // reaction 591: C2H5 + TC4H9O2H => C2H6 + TC4H9O2 - k_f = 500000 * exp(-(3270.90832773068) * invT); - qf[591] *= k_f; - qr[591] *= k_f * exp(-(-g_RT[23] + g_RT[24] - g_RT[60] + g_RT[64])); - // reaction 592: CH3CHO + TC4H9O2 => CH3CO + TC4H9O2H - k_f = 2800000 * exp(-(6843.74665494419) * invT); - qf[592] *= k_f; - qr[592] *= k_f * exp(-(g_RT[28] - g_RT[29] + g_RT[60] - g_RT[64])); - // reaction 593: CH3CO + TC4H9O2H => CH3CHO + TC4H9O2 - k_f = 1000000 * exp(-(5032.1666580472) * invT); - qf[593] *= k_f; - qr[593] *= k_f * exp(-(-g_RT[28] + g_RT[29] - g_RT[60] + g_RT[64])); - // reaction 594: C2H3CHO + TC4H9O2 => C2H3CO + TC4H9O2H - k_f = 2800000 * exp(-(6843.74665494419) * invT); - qf[594] *= k_f; - qr[594] *= k_f * exp(-(g_RT[37] - g_RT[38] + g_RT[60] - g_RT[64])); - // reaction 595: C2H3CO + TC4H9O2H => C2H3CHO + TC4H9O2 - k_f = 1000000 * exp(-(5032.1666580472) * invT); - qf[595] *= k_f; - qr[595] *= k_f * exp(-(-g_RT[37] + g_RT[38] - g_RT[60] + g_RT[64])); - // reaction 596: HO2 + TC4H9O2 => O2 + TC4H9O2H - k_f = 17500 * exp(-(-1648.03458051046) * invT); - qf[596] *= k_f; - qr[596] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[60] - g_RT[64])); - // reaction 597: O2 + TC4H9O2H => HO2 + TC4H9O2 - k_f = 38500000 * exp((-0.795) * logT - (16918.1443043547) * invT); - qf[597] *= k_f; - qr[597] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[60] + g_RT[64])); - // reaction 598: H2O2 + TC4H9O2 => HO2 + TC4H9O2H - k_f = 2400000 * exp(-(5032.1666580472) * invT); - qf[598] *= k_f; - qr[598] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[60] - g_RT[64])); - // reaction 599: HO2 + TC4H9O2H => H2O2 + TC4H9O2 - k_f = 2400000 * exp(-(5032.1666580472) * invT); - qf[599] *= k_f; - qr[599] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[60] + g_RT[64])); - // reaction 600: CH2O + TC4H9O2 => HCO + TC4H9O2H - k_f = 130000 * exp(-(4528.94999224248) * invT); - qf[600] *= k_f; - qr[600] *= k_f * exp(-(g_RT[10] - g_RT[11] + g_RT[60] - g_RT[64])); - // reaction 601: HCO + TC4H9O2H => CH2O + TC4H9O2 - k_f = 25000 * exp(-(5082.48832462767) * invT); - qf[601] *= k_f; - qr[601] *= k_f * exp(-(-g_RT[10] + g_RT[11] - g_RT[60] + g_RT[64])); - // reaction 602: CH3O2 + TC4H9O2 => CH3O + O2 + TC4H9O - k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - qf[602] *= k_f; - qr[602] *= k_f * - exp(-(-g_RT[3] - g_RT[16] + g_RT[18] + g_RT[60] - g_RT[63])) * - (refCinv); - // reaction 603: C2H5O2 + TC4H9O2 => C2H5O + O2 + TC4H9O - k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - qf[603] *= k_f; - qr[603] *= k_f * - exp(-(-g_RT[3] - g_RT[32] + g_RT[33] + g_RT[60] - g_RT[63])) * - (refCinv); - // reaction 604: 2 TC4H9O2 => O2 + 2 TC4H9O - k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - qf[604] *= k_f; - qr[604] *= k_f * - exp(-(-g_RT[3] + 2.000000 * g_RT[60] - 2.000000 * g_RT[63])) * - (refCinv); - // reaction 605: HO2 + TC4H9O2 => O2 + OH + TC4H9O - k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - qf[605] *= k_f; - qr[605] *= k_f * exp(-(-g_RT[3] - g_RT[4] + g_RT[6] + g_RT[60] - g_RT[63])) * - (refCinv); - // reaction 606: CH3 + TC4H9O2 => CH3O + TC4H9O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[606] *= k_f; - qr[606] *= k_f * exp(-(-g_RT[16] + g_RT[20] + g_RT[60] - g_RT[63])); - // reaction 607: CH3O + TC4H9O => CH3 + TC4H9O2 - k_f = 782400 * exp((0.229) * logT - (14261.1603089058) * invT); - qf[607] *= k_f; - qr[607] *= k_f * exp(-(g_RT[16] - g_RT[20] - g_RT[60] + g_RT[63])); - // reaction 608: C2H5 + TC4H9O2 => C2H5O + TC4H9O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[608] *= k_f; - qr[608] *= k_f * exp(-(g_RT[24] - g_RT[32] + g_RT[60] - g_RT[63])); - // reaction 609: C2H5O + TC4H9O => C2H5 + TC4H9O2 - k_f = 111200000 * exp((-0.372) * logT - (15473.9124734951) * invT); - qf[609] *= k_f; - qr[609] *= k_f * exp(-(-g_RT[24] + g_RT[32] - g_RT[60] + g_RT[63])); - // reaction 610: TC4H9 + TC4H9O2 => 2 TC4H9O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[610] *= k_f; - qr[610] *= k_f * exp(-(g_RT[57] + g_RT[60] - 2.000000 * g_RT[63])); - // reaction 611: 2 TC4H9O => TC4H9 + TC4H9O2 - k_f = 73730000000 * exp((-0.978) * logT - (16480.3458051046) * invT); - qf[611] *= k_f; - qr[611] *= k_f * exp(-(-g_RT[57] - g_RT[60] + 2.000000 * g_RT[63])); - // reaction 612: C3H5-A + TC4H9O2 => C3H5O + TC4H9O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[612] *= k_f; - qr[612] *= k_f * exp(-(g_RT[42] - g_RT[49] + g_RT[60] - g_RT[63])); - // reaction 613: C3H5O + TC4H9O => C3H5-A + TC4H9O2 - k_f = 28980 * exp((0.411) * logT - (7930.69465308238) * invT); - qf[613] *= k_f; - qr[613] *= k_f * exp(-(-g_RT[42] + g_RT[49] - g_RT[60] + g_RT[63])); - // reaction 614: IC4H7 + TC4H9O2 => IC4H7O + TC4H9O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[614] *= k_f; - qr[614] *= k_f * exp(-(g_RT[59] + g_RT[60] - g_RT[63] - g_RT[65])); - // reaction 615: IC4H7O + TC4H9O => IC4H7 + TC4H9O2 - k_f = 61720 * exp((0.401) * logT - (7507.99265380642) * invT); - qf[615] *= k_f; - qr[615] *= k_f * exp(-(-g_RT[59] - g_RT[60] + g_RT[63] + g_RT[65])); - // reaction 616: TC4H9O2H => OH + TC4H9O - k_f = 5.95e+15 * exp(-(21406.8369633328) * invT); - qf[616] *= k_f; - qr[616] *= k_f * exp(-(-g_RT[4] - g_RT[63] + g_RT[64])) * (refCinv); - // reaction 617: OH + TC4H9O => TC4H9O2H - k_f = 6.677 * exp((1.939) * logT - (-1299.30543110779) * invT); - qf[617] *= k_f; - qr[617] *= k_f * exp(-(g_RT[4] + g_RT[63] - g_RT[64])) * (refC); - // reaction 618: TC4H9O => CH3 + CH3COCH3 - k_f = 9.558e+22 * exp((-2.548) * logT - (9384.99081725802) * invT); - qf[618] *= k_f; - qr[618] *= k_f * exp(-(-g_RT[20] - g_RT[35] + g_RT[63])) * (refCinv); - // reaction 619: CH3 + CH3COCH3 => TC4H9O - k_f = 150000 * exp(-(5988.27832307616) * invT); - qf[619] *= k_f; - qr[619] *= k_f * exp(-(g_RT[20] + g_RT[35] - g_RT[63])) * (refC); - // reaction 620: IC3H7CHO => H + TC3H6CHO - k_f = 2.304e+18 * exp((-0.91) * logT - (46295.9332540342) * invT); - qf[620] *= k_f; - qr[620] *= k_f * exp(-(-g_RT[0] + g_RT[66] - g_RT[67])) * (refCinv); - // reaction 621: H + TC3H6CHO => IC3H7CHO - k_f = 200000000; - qf[621] *= k_f; - qr[621] *= k_f * exp(-(g_RT[0] - g_RT[66] + g_RT[67])) * (refC); - // reaction 622: IC3H7CHO => HCO + IC3H7 - k_f = 1.129e+17 * exp((-0.03) * logT - (40136.5612645844) * invT); - qf[622] *= k_f; - qr[622] *= k_f * exp(-(-g_RT[11] - g_RT[40] + g_RT[66])) * (refCinv); - // reaction 623: HCO + IC3H7 => IC3H7CHO - k_f = 18100000; - qf[623] *= k_f; - qr[623] *= k_f * exp(-(g_RT[11] + g_RT[40] - g_RT[66])) * (refC); - // reaction 624: HO2 + IC3H7CHO => H2O2 + TC3H6CHO - k_f = 80000 * exp(-(5998.34265639226) * invT); - qf[624] *= k_f; - qr[624] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[66] - g_RT[67])); - // reaction 625: H2O2 + TC3H6CHO => HO2 + IC3H7CHO - k_f = 3366000 * exp((-0.42) * logT - (5560.54415714215) * invT); - qf[625] *= k_f; - qr[625] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[66] + g_RT[67])); - // reaction 626: IC3H7CHO + OH => H2O + TC3H6CHO - k_f = 1684000 * exp(-(-393.012215993486) * invT); - qf[626] *= k_f; - qr[626] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[66] - g_RT[67])); - // reaction 627: H2O + TC3H6CHO => IC3H7CHO + OH - k_f = 11940000 * exp((-0.09) * logT - (15000.8888076387) * invT); - qf[627] *= k_f; - qr[627] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[66] + g_RT[67])); - // reaction 628: IC4H9O2 => IC4H8O2H-I - k_f = 75000000000 * exp(-(12278.4866456352) * invT); - qf[628] *= k_f; - qr[628] *= k_f * exp(-(g_RT[61] - g_RT[62])); - // reaction 629: IC4H8O2H-I => IC4H9O2 - k_f = 181500000000 * exp((-0.507) * logT - (4501.77629228902) * invT); - qf[629] *= k_f; - qr[629] *= k_f * exp(-(-g_RT[61] + g_RT[62])); - // reaction 630: IC4H9O2 => HO2 + IC4H8 - k_f = 2.265e+35 * exp((-7.22) * logT - (19872.0261326284) * invT); - qf[630] *= k_f; - qr[630] *= k_f * exp(-(-g_RT[6] - g_RT[58] + g_RT[61])) * (refCinv); - // reaction 631: HO2 + IC4H8 => IC4H9O2 - k_f = 2.996e+20 * exp((-5.331) * logT - (10688.3219816922) * invT); - qf[631] *= k_f; - qr[631] *= k_f * exp(-(g_RT[6] + g_RT[58] - g_RT[61])) * (refC); - // reaction 632: TC4H9O2 => HO2 + IC4H8 - k_f = 7.612e+42 * exp((-9.41) * logT - (20878.4594642378) * invT); - qf[632] *= k_f; - qr[632] *= k_f * exp(-(-g_RT[6] - g_RT[58] + g_RT[60])) * (refCinv); - // reaction 633: HO2 + IC4H8 => TC4H9O2 - k_f = 6.344e+25 * exp((-7.203) * logT - (8635.19798520899) * invT); - qf[633] *= k_f; - qr[633] *= k_f * exp(-(g_RT[6] + g_RT[58] - g_RT[60])) * (refC); - // reaction 634: IC4H8OOH-IO2 => IC4H8O2H-I + O2 - k_f = 1.44e+20 * exp((-1.627) * logT - (17959.8028025704) * invT); - qf[634] *= k_f; - qr[634] *= k_f * exp(-(-g_RT[3] - g_RT[62] + g_RT[68])) * (refCinv); - // reaction 635: IC4H8O2H-I + O2 => IC4H8OOH-IO2 - k_f = 2260000; - qf[635] *= k_f; - qr[635] *= k_f * exp(-(g_RT[3] + g_RT[62] - g_RT[68])) * (refC); - // reaction 636: IC4H8OOH-IO2 => IC4KETII + OH - k_f = 50000000000 * exp(-(10768.836648221) * invT); - qf[636] *= k_f; - qr[636] *= k_f * exp(-(-g_RT[4] + g_RT[68] - g_RT[69])) * (refCinv); - // reaction 637: IC4KETII + OH => IC4H8OOH-IO2 - k_f = 0.001986 * exp((1.455) * logT - (22352.8842950456) * invT); - qf[637] *= k_f; - qr[637] *= k_f * exp(-(g_RT[4] - g_RT[68] + g_RT[69])) * (refC); - // reaction 638: IC4KETII => C2H5CO + CH2O + OH - k_f = 1.5e+16 * exp(-(21135.0999637982) * invT); - qf[638] *= k_f; - qr[638] *= k_f * exp(-(-g_RT[4] - g_RT[10] - g_RT[39] + g_RT[69])) * - ((refCinv * refCinv)); - // reaction 639: IC4H8O2H-I => C3H6 + CH2O + OH - k_f = 8.451e+15 * exp((-0.68) * logT - (14678.8301415237) * invT); - qf[639] *= k_f; - qr[639] *= k_f * exp(-(-g_RT[4] - g_RT[10] - g_RT[41] + g_RT[62])) * - ((refCinv * refCinv)); - // reaction 640: IC4H8 => C3H5-T + CH3 - k_f = 1.92e+66 * exp((-14.22) * logT - (64462.0548895846) * invT); - qf[640] *= k_f; - qr[640] *= k_f * exp(-(-g_RT[20] - g_RT[44] + g_RT[58])) * (refCinv); - // reaction 641: C3H5-T + CH3 => IC4H8 - k_f = 1.561e+50 * exp((-12.293) * logT - (13133.9549775032) * invT); - qf[641] *= k_f; - qr[641] *= k_f * exp(-(g_RT[20] + g_RT[44] - g_RT[58])) * (refC); - // reaction 642: IC4H8 => H + IC4H7 - k_f = 3.07e+55 * exp((-11.49) * logT - (57517.6649014795) * invT); - qf[642] *= k_f; - qr[642] *= k_f * exp(-(-g_RT[0] + g_RT[58] - g_RT[59])) * (refCinv); - // reaction 643: H + IC4H7 => IC4H8 - k_f = 1.428e+49 * exp((-11.738) * logT - (13284.9199772446) * invT); - qf[643] *= k_f; - qr[643] *= k_f * exp(-(g_RT[0] - g_RT[58] + g_RT[59])) * (refC); - // reaction 644: H + IC4H8 => C3H6 + CH3 - k_f = 5.68e+27 * exp((-5.72) * logT - (10064.3333160944) * invT); - qf[644] *= k_f; - qr[644] *= k_f * exp(-(g_RT[0] - g_RT[20] - g_RT[41] + g_RT[58])); - // reaction 645: C3H6 + CH3 => H + IC4H8 - k_f = 6.093e+20 * exp((-4.209) * logT - (13687.4933098884) * invT); - qf[645] *= k_f; - qr[645] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[41] - g_RT[58])); - // reaction 646: H + IC4H8 => H2 + IC4H7 - k_f = 0.34 * exp((2.5) * logT - (1254.01593118536) * invT); - qf[646] *= k_f; - qr[646] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[58] - g_RT[59])); - // reaction 647: H2 + IC4H7 => H + IC4H8 - k_f = 0.0632 * exp((2.528) * logT - (9138.41465101371) * invT); - qf[647] *= k_f; - qr[647] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[58] + g_RT[59])); - // reaction 648: IC4H8 + O => CH2CO + 2 CH3 - k_f = 33.3 * exp((1.76) * logT - (38.2444666011587) * invT); - qf[648] *= k_f; - qr[648] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[20] - g_RT[30] + g_RT[58])) * - (refCinv); - // reaction 649: IC4H8 + O => 2 H + IC3H6CO - k_f = 16.6 * exp((1.76) * logT - (38.2444666011587) * invT); - qf[649] *= k_f; - qr[649] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] + g_RT[58] - g_RT[75])) * - (refCinv); - // reaction 650: IC4H8 + O => IC4H7 + OH - k_f = 120600 * exp((0.7) * logT - (3841.05281008743) * invT); - qf[650] *= k_f; - qr[650] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[59])); - // reaction 651: IC4H7 + OH => IC4H8 + O - k_f = 11640 * exp((0.709) * logT - (11015.4128144653) * invT); - qf[651] *= k_f; - qr[651] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[58] + g_RT[59])); - // reaction 652: CH3 + IC4H8 => CH4 + IC4H7 - k_f = 4.42e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - qf[652] *= k_f; - qr[652] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[58] - g_RT[59])); - // reaction 653: CH4 + IC4H7 => CH3 + IC4H8 - k_f = 0.0007495 * exp((3.082) * logT - (11518.62948027) * invT); - qf[653] *= k_f; - qr[653] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[58] + g_RT[59])); - // reaction 654: HO2 + IC4H8 => H2O2 + IC4H7 - k_f = 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); - qf[654] *= k_f; - qr[654] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[58] - g_RT[59])); - // reaction 655: H2O2 + IC4H7 => HO2 + IC4H8 - k_f = 2.073 * exp((1.933) * logT - (6833.68232162809) * invT); - qf[655] *= k_f; - qr[655] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[58] + g_RT[59])); - // reaction 656: IC4H8 + O2CHO => HO2CHO + IC4H7 - k_f = 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); - qf[656] *= k_f; - qr[656] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[58] - g_RT[59])); - // reaction 657: HO2CHO + IC4H7 => IC4H8 + O2CHO - k_f = 6.514e-13 * exp((4.9) * logT - (-1745.15539701077) * invT); - qf[657] *= k_f; - qr[657] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[58] + g_RT[59])); - // reaction 658: IC4H8 + O2 => HO2 + IC4H7 - k_f = 6000000 * exp(-(20078.3449656083) * invT); - qf[658] *= k_f; - qr[658] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[58] - g_RT[59])); - // reaction 659: HO2 + IC4H7 => IC4H8 + O2 - k_f = 5848000 * exp((-0.32) * logT - (444.340315905567) * invT); - qf[659] *= k_f; - qr[659] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[58] + g_RT[59])); - // reaction 660: C3H5-A + IC4H8 => C3H6 + IC4H7 - k_f = 794000 * exp(-(10315.9416489968) * invT); - qf[660] *= k_f; - qr[660] *= k_f * exp(-(-g_RT[41] + g_RT[42] + g_RT[58] - g_RT[59])); - // reaction 661: C3H6 + IC4H7 => C3H5-A + IC4H8 - k_f = 440000000000000 * exp((-1.33) * logT - (30499.9621144241) * invT); - qf[661] *= k_f; - qr[661] *= k_f * exp(-(g_RT[41] - g_RT[42] - g_RT[58] + g_RT[59])); - // reaction 662: C3H5-S + IC4H8 => C3H6 + IC4H7 - k_f = 794000 * exp(-(10315.9416489968) * invT); - qf[662] *= k_f; - qr[662] *= k_f * exp(-(-g_RT[41] + g_RT[43] + g_RT[58] - g_RT[59])); - // reaction 663: C3H6 + IC4H7 => C3H5-S + IC4H8 - k_f = 559200000000000 * exp((-1.27) * logT - (41349.3134291738) * invT); - qf[663] *= k_f; - qr[663] *= k_f * exp(-(g_RT[41] - g_RT[43] - g_RT[58] + g_RT[59])); - // reaction 664: C3H5-T + IC4H8 => C3H6 + IC4H7 - k_f = 794000 * exp(-(10315.9416489968) * invT); - qf[664] *= k_f; - qr[664] *= k_f * exp(-(-g_RT[41] + g_RT[44] + g_RT[58] - g_RT[59])); - // reaction 665: C3H6 + IC4H7 => C3H5-T + IC4H8 - k_f = 559200000000000 * exp((-1.27) * logT - (40342.8800975644) * invT); - qf[665] *= k_f; - qr[665] *= k_f * exp(-(g_RT[41] - g_RT[44] - g_RT[58] + g_RT[59])); - // reaction 666: IC4H8 + OH => H2O + IC4H7 - k_f = 5.2 * exp((2) * logT - (-149.958566409806) * invT); - qf[666] *= k_f; - qr[666] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[59])); - // reaction 667: H2O + IC4H7 => IC4H8 + OH - k_f = 10.25 * exp((1.922) * logT - (15232.3684739089) * invT); - qf[667] *= k_f; - qr[667] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[58] + g_RT[59])); - // reaction 668: IC4H8 + O => HCO + IC3H7 - k_f = 15.8 * exp((1.76) * logT - (-611.911465618539) * invT); - qf[668] *= k_f; - qr[668] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[40] + g_RT[58])); - // reaction 669: HCO + IC3H7 => IC4H8 + O - k_f = 4.538e-06 * exp((3.06) * logT - (10914.7694813044) * invT); - qf[669] *= k_f; - qr[669] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[40] - g_RT[58])); - // reaction 670: CH3O2 + IC4H8 => CH3O2H + IC4H7 - k_f = 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); - qf[670] *= k_f; - qr[670] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[58] - g_RT[59])); - // reaction 671: CH3O2H + IC4H7 => CH3O2 + IC4H8 - k_f = 40.34 * exp((1.488) * logT - (6033.56782299859) * invT); - qf[671] *= k_f; - qr[671] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[58] + g_RT[59])); - // reaction 672: IC4H7 + O2 => IC3H5CHO + OH - k_f = 24700000 * exp((-0.45) * logT - (11584.0476468246) * invT); - qf[672] *= k_f; - qr[672] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[59] - g_RT[72])); - // reaction 673: IC3H5CHO + OH => IC4H7 + O2 - k_f = 33720000 * exp((-0.577) * logT - (36739.8487704026) * invT); - qf[673] *= k_f; - qr[673] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[59] + g_RT[72])); - // reaction 674: IC4H7 + O2 => CH2O + CH3COCH2 - k_f = 7140000000 * exp((-1.21) * logT - (10592.7108151893) * invT); - qf[674] *= k_f; - qr[674] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[36] + g_RT[59])); - // reaction 675: CH2O + CH3COCH2 => IC4H7 + O2 - k_f = 1700000 * exp((-0.407) * logT - (44408.8707572665) * invT); - qf[675] *= k_f; - qr[675] *= k_f * exp(-(-g_RT[3] + g_RT[10] + g_RT[36] - g_RT[59])); - // reaction 676: IC4H7 + O2 => C3H4-A + CH2O + OH - k_f = 7.29e+23 * exp((-5.71) * logT - (10793.9974815112) * invT); - qf[676] *= k_f; - qr[676] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[10] - g_RT[46] + g_RT[59])) * - (refCinv); - // reaction 677: IC4H7 + O => H + IC3H5CHO - k_f = 60300000; - qf[677] *= k_f; - qr[677] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[59] - g_RT[72])); - // reaction 678: H + IC3H5CHO => IC4H7 + O - k_f = 28440000000 * exp((-0.519) * logT - (33579.6481091489) * invT); - qf[678] *= k_f; - qr[678] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[59] + g_RT[72])); - // reaction 679: IC4H7 => C3H4-A + CH3 - k_f = 1.23e+47 * exp((-9.74) * logT - (37368.8696026585) * invT); - qf[679] *= k_f; - qr[679] *= k_f * exp(-(-g_RT[20] - g_RT[46] + g_RT[59])) * (refCinv); - // reaction 680: C3H4-A + CH3 => IC4H7 - k_f = 1.649e+32 * exp((-7.768) * logT - (11342.5036472384) * invT); - qf[680] *= k_f; - qr[680] *= k_f * exp(-(g_RT[20] + g_RT[46] - g_RT[59])) * (refC); - // reaction 681: CH3O2 + IC4H7 => CH3O + IC4H7O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[681] *= k_f; - qr[681] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[59] - g_RT[65])); - // reaction 682: CH3O + IC4H7O => CH3O2 + IC4H7 - k_f = 213800 * exp((0.349) * logT - (7578.44298701908) * invT); - qf[682] *= k_f; - qr[682] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[59] + g_RT[65])); - // reaction 683: HO2 + IC4H7 => IC4H7O + OH - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[683] *= k_f; - qr[683] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[59] - g_RT[65])); - // reaction 684: IC4H7O + OH => HO2 + IC4H7 - k_f = 3418000 * exp((0.05) * logT - (5444.80432400707) * invT); - qf[684] *= k_f; - qr[684] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[59] + g_RT[65])); - // reaction 685: IC4H7O => C3H5-T + CH2O - k_f = 2.925e+21 * exp((-2.391) * logT - (17909.48113599) * invT); - qf[685] *= k_f; - qr[685] *= k_f * exp(-(-g_RT[10] - g_RT[44] + g_RT[65])) * (refCinv); - // reaction 686: C3H5-T + CH2O => IC4H7O - k_f = 100000 * exp(-(6340.52998913947) * invT); - qf[686] *= k_f; - qr[686] *= k_f * exp(-(g_RT[10] + g_RT[44] - g_RT[65])) * (refC); - // reaction 687: IC4H7O => IC4H6OH - k_f = 139100000000 * exp(-(7850.17998655363) * invT); - qf[687] *= k_f; - qr[687] *= k_f * exp(-(g_RT[65] - g_RT[71])); - // reaction 688: IC4H6OH => IC4H7O - k_f = 423300000000 * exp((-0.164) * logT - (15936.8718060355) * invT); - qf[688] *= k_f; - qr[688] *= k_f * exp(-(-g_RT[65] + g_RT[71])); - // reaction 689: IC4H7O => H + IC3H5CHO - k_f = 50000000000000 * exp(-(14643.6049749173) * invT); - qf[689] *= k_f; - qr[689] *= k_f * exp(-(-g_RT[0] + g_RT[65] - g_RT[72])) * (refCinv); - // reaction 690: H + IC3H5CHO => IC4H7O - k_f = 66700000 * exp((-0.105) * logT - (9264.21881746489) * invT); - qf[690] *= k_f; - qr[690] *= k_f * exp(-(g_RT[0] - g_RT[65] + g_RT[72])) * (refC); - // reaction 691: H2 + IC4H6OH => H + IC4H7OH - k_f = 0.0216 * exp((2.38) * logT - (9556.08448363163) * invT); - qf[691] *= k_f; - qr[691] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[70] + g_RT[71])); - // reaction 692: H + IC4H7OH => H2 + IC4H6OH - k_f = 0.0005614 * exp((2.98) * logT - (704.000115460803) * invT); - qf[692] *= k_f; - qr[692] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[70] - g_RT[71])); - // reaction 693: HO2 + IC4H6OH => IC4H7OH + O2 - k_f = 55700000 * exp((-0.315) * logT - (433.772765923668) * invT); - qf[693] *= k_f; - qr[693] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[70] + g_RT[71])); - // reaction 694: IC4H7OH + O2 => HO2 + IC4H6OH - k_f = 60000000 * exp(-(20078.3449656083) * invT); - qf[694] *= k_f; - qr[694] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[70] - g_RT[71])); - // reaction 695: CH2O + IC4H6OH => HCO + IC4H7OH - k_f = 630 * exp((1.9) * logT - (9153.51115098785) * invT); - qf[695] *= k_f; - qr[695] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[70] + g_RT[71])); - // reaction 696: HCO + IC4H7OH => CH2O + IC4H6OH - k_f = 21.01 * exp((2.153) * logT - (8922.03148471768) * invT); - qf[696] *= k_f; - qr[696] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[70] - g_RT[71])); - // reaction 697: IC4H6OH + IC4H8 => IC4H7 + IC4H7OH - k_f = 0.00047 * exp((3.3) * logT - (9983.81864956564) * invT); - qf[697] *= k_f; - qr[697] *= k_f * exp(-(g_RT[58] - g_RT[59] - g_RT[70] + g_RT[71])); - // reaction 698: IC4H7 + IC4H7OH => IC4H6OH + IC4H8 - k_f = 2.814e-07 * exp((3.9) * logT - (3281.47587771258) * invT); - qf[698] *= k_f; - qr[698] *= k_f * exp(-(-g_RT[58] + g_RT[59] + g_RT[70] - g_RT[71])); - // reaction 699: IC4H7OH => H + IC4H6OH - k_f = 4.902e+16 * exp((-0.4) * logT - (45214.0174225541) * invT); - qf[699] *= k_f; - qr[699] *= k_f * exp(-(-g_RT[0] + g_RT[70] - g_RT[71])) * (refCinv); - // reaction 700: H + IC4H6OH => IC4H7OH - k_f = 100000000; - qf[700] *= k_f; - qr[700] *= k_f * exp(-(g_RT[0] - g_RT[70] + g_RT[71])) * (refC); - // reaction 701: HO2 + IC4H7OH => H2O2 + IC4H6OH - k_f = 0.007644 * exp((2.712) * logT - (7009.80815465975) * invT); - qf[701] *= k_f; - qr[701] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[70] - g_RT[71])); - // reaction 702: H2O2 + IC4H6OH => HO2 + IC4H7OH - k_f = 0.783 * exp((2.05) * logT - (6833.68232162809) * invT); - qf[702] *= k_f; - qr[702] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[70] + g_RT[71])); - // reaction 703: IC4H6OH => C3H4-A + CH2OH - k_f = 7.244e+19 * exp((-1.859) * logT - (28708.5107841593) * invT); - qf[703] *= k_f; - qr[703] *= k_f * exp(-(-g_RT[15] - g_RT[46] + g_RT[71])) * (refCinv); - // reaction 704: C3H4-A + CH2OH => IC4H6OH - k_f = 100000 * exp(-(4629.59332540342) * invT); - qf[704] *= k_f; - qr[704] *= k_f * exp(-(g_RT[15] + g_RT[46] - g_RT[71])) * (refC); - // reaction 705: IC4H7O + O2 => HO2 + IC3H5CHO - k_f = 30000 * exp(-(829.804281911983) * invT); - qf[705] *= k_f; - qr[705] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[65] - g_RT[72])); - // reaction 706: HO2 + IC3H5CHO => IC4H7O + O2 - k_f = 63120 * exp((-0.14) * logT - (19615.385633068) * invT); - qf[706] *= k_f; - qr[706] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[65] + g_RT[72])); - // reaction 707: HO2 + IC4H7O => H2O2 + IC3H5CHO - k_f = 300000; - qf[707] *= k_f; - qr[707] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[65] - g_RT[72])); - // reaction 708: H2O2 + IC3H5CHO => HO2 + IC4H7O - k_f = 893000000 * exp((-0.8) * logT - (39502.5082656705) * invT); - qf[708] *= k_f; - qr[708] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[65] + g_RT[72])); - // reaction 709: CH3 + IC4H7O => CH4 + IC3H5CHO - k_f = 24000000; - qf[709] *= k_f; - qr[709] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[65] - g_RT[72])); - // reaction 710: CH4 + IC3H5CHO => CH3 + IC4H7O - k_f = 72610000000 * exp((-0.47) * logT - (47951.5160845317) * invT); - qf[710] *= k_f; - qr[710] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[65] + g_RT[72])); - // reaction 711: IC4H7O + O => IC3H5CHO + OH - k_f = 6000000; - qf[711] *= k_f; - qr[711] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[65] - g_RT[72])); - // reaction 712: IC3H5CHO + OH => IC4H7O + O - k_f = 305200000 * exp((-0.47) * logT - (46658.2492534136) * invT); - qf[712] *= k_f; - qr[712] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[65] + g_RT[72])); - // reaction 713: IC4H7O + OH => H2O + IC3H5CHO - k_f = 18100000; - qf[713] *= k_f; - qr[713] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[65] - g_RT[72])); - // reaction 714: H2O + IC3H5CHO => IC4H7O + OH - k_f = 9076000000 * exp((-0.47) * logT - (55353.8332385192) * invT); - qf[714] *= k_f; - qr[714] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[65] + g_RT[72])); - // reaction 715: H + IC4H7O => H2 + IC3H5CHO - k_f = 19900000; - qf[715] *= k_f; - qr[715] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[65] - g_RT[72])); - // reaction 716: H2 + IC3H5CHO => H + IC4H7O - k_f = 2305000000 * exp((-0.47) * logT - (47709.9720849455) * invT); - qf[716] *= k_f; - qr[716] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[65] + g_RT[72])); - // reaction 717: IC3H5CHO + OH => H2O + IC3H5CO - k_f = 26900 * exp((0.76) * logT - (-171.093666373605) * invT); - qf[717] *= k_f; - qr[717] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[72] - g_RT[73])); - // reaction 718: H2O + IC3H5CO => IC3H5CHO + OH - k_f = 44000 * exp((0.78) * logT - (18156.0573022343) * invT); - qf[718] *= k_f; - qr[718] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[72] + g_RT[73])); - // reaction 719: HO2 + IC3H5CHO => H2O2 + IC3H5CO - k_f = 1000000 * exp(-(5998.34265639226) * invT); - qf[719] *= k_f; - qr[719] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[72] - g_RT[73])); - // reaction 720: H2O2 + IC3H5CO => HO2 + IC3H5CHO - k_f = 9709000 * exp((-0.31) * logT - (8494.29731878367) * invT); - qf[720] *= k_f; - qr[720] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[72] + g_RT[73])); - // reaction 721: CH3 + IC3H5CHO => CH4 + IC3H5CO - k_f = 3980000 * exp(-(4377.98499250106) * invT); - qf[721] *= k_f; - qr[721] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[72] - g_RT[73])); - // reaction 722: CH4 + IC3H5CO => CH3 + IC3H5CHO - k_f = 39280000 * exp((0.02) * logT - (15322.9474737537) * invT); - qf[722] *= k_f; - qr[722] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[72] + g_RT[73])); - // reaction 723: IC3H5CHO + O => IC3H5CO + OH - k_f = 7180000 * exp(-(698.967948802756) * invT); - qf[723] *= k_f; - qr[723] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[72] - g_RT[73])); - // reaction 724: IC3H5CO + OH => IC3H5CHO + O - k_f = 1191000 * exp((0.02) * logT - (10346.134648945) * invT); - qf[724] *= k_f; - qr[724] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[72] + g_RT[73])); - // reaction 725: IC3H5CHO + O2 => HO2 + IC3H5CO - k_f = 20000000 * exp(-(20480.9182982521) * invT); - qf[725] *= k_f; - qr[725] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[72] - g_RT[73])); - // reaction 726: HO2 + IC3H5CO => IC3H5CHO + O2 - k_f = 182400 * exp((0.311) * logT - (2685.66734539979) * invT); - qf[726] *= k_f; - qr[726] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[72] + g_RT[73])); - // reaction 727: H + IC3H5CHO => H2 + IC3H5CO - k_f = 2600000 * exp(-(1308.36333109227) * invT); - qf[727] *= k_f; - qr[727] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[72] - g_RT[73])); - // reaction 728: H2 + IC3H5CO => H + IC3H5CHO - k_f = 982200 * exp((0.02) * logT - (12011.7818127587) * invT); - qf[728] *= k_f; - qr[728] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[72] + g_RT[73])); - // reaction 729: IC3H5CO => C3H5-T + CO - k_f = 1.278e+20 * exp((-1.89) * logT - (17340.8463036306) * invT); - qf[729] *= k_f; - qr[729] *= k_f * exp(-(-g_RT[8] - g_RT[44] + g_RT[73])) * (refCinv); - // reaction 730: C3H5-T + CO => IC3H5CO - k_f = 151000 * exp(-(2419.9689458549) * invT); - qf[730] *= k_f; - qr[730] *= k_f * exp(-(g_RT[8] + g_RT[44] - g_RT[73])) * (refC); - // reaction 731: HO2 + TC3H6CHO => OH + TC3H6OCHO - k_f = 9640000; - qf[731] *= k_f; - qr[731] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[67] - g_RT[74])); - // reaction 732: OH + TC3H6OCHO => HO2 + TC3H6CHO - k_f = 201800000000 * exp((-1.2) * logT - (10572.5821485572) * invT); - qf[732] *= k_f; - qr[732] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[67] + g_RT[74])); - // reaction 733: TC3H6OCHO => CH3COCH3 + HCO - k_f = 39800000000000 * exp(-(4881.20165830578) * invT); - qf[733] *= k_f; - qr[733] *= k_f * exp(-(-g_RT[11] - g_RT[35] + g_RT[74])) * (refCinv); - // reaction 734: CH3COCH3 + HCO => TC3H6OCHO - k_f = 217.3 * exp((0.8) * logT - (7165.80532105921) * invT); - qf[734] *= k_f; - qr[734] *= k_f * exp(-(g_RT[11] + g_RT[35] - g_RT[74])) * (refC); - // reaction 735: TC3H6CHO => H + IC3H5CHO - k_f = 132500000000000 * exp((0.01) * logT - (19796.5436327577) * invT); - qf[735] *= k_f; - qr[735] *= k_f * exp(-(-g_RT[0] + g_RT[67] - g_RT[72])) * (refCinv); - // reaction 736: H + IC3H5CHO => TC3H6CHO - k_f = 13000000 * exp(-(603.859998965664) * invT); - qf[736] *= k_f; - qr[736] *= k_f * exp(-(g_RT[0] - g_RT[67] + g_RT[72])) * (refC); - // reaction 737: TC3H6CHO => H + IC3H6CO - k_f = 408600000000000 * exp((-0.072) * logT - (21341.4187967782) * invT); - qf[737] *= k_f; - qr[737] *= k_f * exp(-(-g_RT[0] + g_RT[67] - g_RT[75])) * (refCinv); - // reaction 738: H + IC3H6CO => TC3H6CHO - k_f = 13000000 * exp(-(2415.43999586265) * invT); - qf[738] *= k_f; - qr[738] *= k_f * exp(-(g_RT[0] - g_RT[67] + g_RT[75])) * (refC); - // reaction 739: H2 + TC3H6CHO => H + IC3H7CHO - k_f = 0.216 * exp((2.38) * logT - (9556.08448363163) * invT); - qf[739] *= k_f; - qr[739] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[66] + g_RT[67])); - // reaction 740: H + IC3H7CHO => H2 + TC3H6CHO - k_f = 0.1319 * exp((2.47) * logT - (1786.41916360675) * invT); - qf[740] *= k_f; - qr[740] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[66] - g_RT[67])); - // reaction 741: IC4H7OOH => IC4H7O + OH - k_f = 6.4e+15 * exp(-(22921.519127405) * invT); - qf[741] *= k_f; - qr[741] *= k_f * exp(-(-g_RT[4] - g_RT[65] + g_RT[76])) * (refCinv); - // reaction 742: IC4H7O + OH => IC4H7OOH - k_f = 100000; - qf[742] *= k_f; - qr[742] *= k_f * exp(-(g_RT[4] + g_RT[65] - g_RT[76])) * (refC); - // reaction 743: IC4H7OH => H + IC4H7O - k_f = 5.969e+16 * exp((-0.56) * logT - (53290.6449087198) * invT); - qf[743] *= k_f; - qr[743] *= k_f * exp(-(-g_RT[0] - g_RT[65] + g_RT[70])) * (refCinv); - // reaction 744: H + IC4H7O => IC4H7OH - k_f = 40000000; - qf[744] *= k_f; - qr[744] *= k_f * exp(-(g_RT[0] + g_RT[65] - g_RT[70])) * (refC); - // reaction 745: H2 + IC4H7O => H + IC4H7OH - k_f = 9.05 * exp((2) * logT - (8972.35315129815) * invT); - qf[745] *= k_f; - qr[745] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[65] - g_RT[70])); - // reaction 746: H + IC4H7OH => H2 + IC4H7O - k_f = 0.716 * exp((2.44) * logT - (8207.46381927498) * invT); - qf[746] *= k_f; - qr[746] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[65] + g_RT[70])); - // reaction 747: IC4H7OH => IC4H7 + OH - k_f = 7.31e+16 * exp((-0.41) * logT - (40106.3682646362) * invT); - qf[747] *= k_f; - qr[747] *= k_f * exp(-(-g_RT[4] - g_RT[59] + g_RT[70])) * (refCinv); - // reaction 748: IC4H7 + OH => IC4H7OH - k_f = 30000000; - qf[748] *= k_f; - qr[748] *= k_f * exp(-(g_RT[4] + g_RT[59] - g_RT[70])) * (refC); - // reaction 749: CH2O + IC4H7O => HCO + IC4H7OH - k_f = 115000 * exp(-(644.117332230041) * invT); - qf[749] *= k_f; - qr[749] *= k_f * exp(-(g_RT[10] - g_RT[11] + g_RT[65] - g_RT[70])); - // reaction 750: HCO + IC4H7OH => CH2O + IC4H7O - k_f = 302000 * exp(-(9138.41465101371) * invT); - qf[750] *= k_f; - qr[750] *= k_f * exp(-(-g_RT[10] + g_RT[11] - g_RT[65] + g_RT[70])); - // reaction 751: CH2O + TC3H6CHO => HCO + IC3H7CHO - k_f = 252 * exp((1.9) * logT - (9153.51115098785) * invT); - qf[751] *= k_f; - qr[751] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[66] + g_RT[67])); - // reaction 752: HCO + IC3H7CHO => CH2O + TC3H6CHO - k_f = 12.29 * exp((1.99) * logT - (8766.03431831822) * invT); - qf[752] *= k_f; - qr[752] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[66] - g_RT[67])); - // reaction 753: IC4H8 + TC3H6CHO => IC3H7CHO + IC4H7 - k_f = 0.00047 * exp((3.3) * logT - (9983.81864956564) * invT); - qf[753] *= k_f; - qr[753] *= k_f * exp(-(g_RT[58] - g_RT[59] - g_RT[66] + g_RT[67])); - // reaction 754: IC3H7CHO + IC4H7 => IC4H8 + TC3H6CHO - k_f = 6.613e-06 * exp((3.39) * logT - (4363.89492585853) * invT); - qf[754] *= k_f; - qr[754] *= k_f * exp(-(-g_RT[58] + g_RT[59] + g_RT[66] - g_RT[67])); - // reaction 755: IC3H6CO + OH => CO2 + IC3H7 - k_f = 1730000 * exp(-(-508.248832462767) * invT); - qf[755] *= k_f; - qr[755] *= k_f * exp(-(g_RT[4] - g_RT[9] - g_RT[40] + g_RT[75])); - // reaction 756: CO2 + IC3H7 => IC3H6CO + OH - k_f = 257700000 * exp((-0.43) * logT - (27918.4606188458) * invT); - qf[756] *= k_f; - qr[756] *= k_f * exp(-(-g_RT[4] + g_RT[9] + g_RT[40] - g_RT[75])); - // reaction 757: TC3H6O2CHO => O2 + TC3H6CHO - k_f = 2.458e+25 * exp((-4.065) * logT - (13627.1073099918) * invT); - qf[757] *= k_f; - qr[757] *= k_f * exp(-(-g_RT[3] - g_RT[67] + g_RT[77])) * (refCinv); - // reaction 758: O2 + TC3H6CHO => TC3H6O2CHO - k_f = 199000000000 * exp((-2.1) * logT); - qf[758] *= k_f; - qr[758] *= k_f * exp(-(g_RT[3] + g_RT[67] - g_RT[77])) * (refC); - // reaction 759: O2 + TC3H6CHO => HO2 + IC3H5CHO - k_f = 2.725e-25 * exp(-(3643.28866042617) * invT); - qf[759] *= k_f; - qr[759] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[67] - g_RT[72])); - // reaction 760: HO2 + IC3H5CHO => O2 + TC3H6CHO - k_f = 139000 * exp((-0.2) * logT - (8710.6804850797) * invT); - qf[760] *= k_f; - qr[760] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[67] + g_RT[72])); - // reaction 761: O2 + TC3H6CHO => CH3COCH3 + CO + OH - k_f = 3.62e-26; - qf[761] *= k_f; - qr[761] *= - k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[8] - g_RT[35] + g_RT[67])) * (refCinv); - // reaction 762: HO2 + TC3H6CHO => IC3H7CHO + O2 - k_f = 3675000 * exp(-(659.213832204183) * invT); - qf[762] *= k_f; - qr[762] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[66] + g_RT[67])); - // reaction 763: IC3H7CHO + O2 => HO2 + TC3H6CHO - k_f = 123600000 * exp((-0.24) * logT - (21814.4424626346) * invT); - qf[763] *= k_f; - qr[763] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[66] - g_RT[67])); - // reaction 764: CH3 + TC3H6CHO => CH4 + IC3H5CHO - k_f = 3010000 * exp((-0.32) * logT - (-65.9213832204183) * invT); - qf[764] *= k_f; - qr[764] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[67] - g_RT[72])); - // reaction 765: CH4 + IC3H5CHO => CH3 + TC3H6CHO - k_f = 2207000000 * exp((-0.85) * logT - (34168.4116081405) * invT); - qf[765] *= k_f; - qr[765] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[67] + g_RT[72])); - // reaction 766: IC4H7O + IC4H8 => IC4H7 + IC4H7OH - k_f = 270000 * exp(-(2012.86666321888) * invT); - qf[766] *= k_f; - qr[766] *= k_f * exp(-(g_RT[58] - g_RT[59] + g_RT[65] - g_RT[70])); - // reaction 767: IC4H7 + IC4H7OH => IC4H7O + IC4H8 - k_f = 10000 * exp(-(4528.94999224248) * invT); - qf[767] *= k_f; - qr[767] *= k_f * exp(-(-g_RT[58] + g_RT[59] - g_RT[65] + g_RT[70])); - // reaction 768: HO2 + IC4H6OH => CH2CCH2OH + CH2O + OH - k_f = 14460000; - qf[768] *= k_f; - qr[768] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[10] + g_RT[71] - g_RT[78])) * - (refCinv); - // reaction 769: IC4H7OH => CH2CCH2OH + CH3 - k_f = 1.247e+20 * exp((-0.98) * logT - (49602.0667483712) * invT); - qf[769] *= k_f; - qr[769] *= k_f * exp(-(-g_RT[20] + g_RT[70] - g_RT[78])) * (refCinv); - // reaction 770: CH2CCH2OH + CH3 => IC4H7OH - k_f = 30000000; - qf[770] *= k_f; - qr[770] *= k_f * exp(-(g_RT[20] - g_RT[70] + g_RT[78])) * (refC); - // reaction 771: CH2CCH2OH + O2 => CH2O + CH2OH + CO - k_f = 4335000; - qf[771] *= k_f; - qr[771] *= k_f * exp(-(g_RT[3] - g_RT[8] - g_RT[10] - g_RT[15] + g_RT[78])) * - (refCinv); - // reaction 772: CH2CCH2OH => C2H2 + CH2OH - k_f = 2.163e+40 * exp((-8.31) * logT - (22700.1037944509) * invT); - qf[772] *= k_f; - qr[772] *= k_f * exp(-(-g_RT[15] - g_RT[27] + g_RT[78])) * (refCinv); - // reaction 773: C2H2 + CH2OH => CH2CCH2OH - k_f = 1.61e+34 * exp((-8.58) * logT - (10230.39481581) * invT); - qf[773] *= k_f; - qr[773] *= k_f * exp(-(g_RT[15] + g_RT[27] - g_RT[78])) * (refC); - // reaction 774: CH2CCH2OH => C3H4-A + OH - k_f = 6.697e+16 * exp((-1.11) * logT - (21426.965629965) * invT); - qf[774] *= k_f; - qr[774] *= k_f * exp(-(-g_RT[4] - g_RT[46] + g_RT[78])) * (refCinv); - // reaction 775: C3H4-A + OH => CH2CCH2OH - k_f = 8500000 * exp(-(1006.43333160944) * invT); - qf[775] *= k_f; - qr[775] *= k_f * exp(-(g_RT[4] + g_RT[46] - g_RT[78])) * (refC); - // reaction 776: BC5H11 => CH3 + IC4H8 - k_f = 52720000000 * exp((1.192) * logT - (15207.2076406186) * invT); - qf[776] *= k_f; - qr[776] *= k_f * exp(-(-g_RT[20] - g_RT[58] + g_RT[79])) * (refCinv); - // reaction 777: CH3 + IC4H8 => BC5H11 - k_f = 0.044 * exp((2.48) * logT - (3084.71816138293) * invT); - qf[777] *= k_f; - qr[777] *= k_f * exp(-(g_RT[20] + g_RT[58] - g_RT[79])) * (refC); - // reaction 778: BC5H11 => AC5H10 + H - k_f = 366500000000 * exp((0.732) * logT - (18694.4991346453) * invT); - qf[778] *= k_f; - qr[778] *= k_f * exp(-(-g_RT[0] + g_RT[79] - g_RT[80])) * (refCinv); - // reaction 779: AC5H10 + H => BC5H11 - k_f = 1060000 * exp((0.51) * logT - (618.956498939805) * invT); - qf[779] *= k_f; - qr[779] *= k_f * exp(-(g_RT[0] - g_RT[79] + g_RT[80])) * (refC); - // reaction 780: BC5H11 => BC5H10 + H - k_f = 617100000000 * exp((0.487) * logT - (17904.4489693319) * invT); - qf[780] *= k_f; - qr[780] *= k_f * exp(-(-g_RT[0] + g_RT[79] - g_RT[81])) * (refCinv); - // reaction 781: BC5H10 + H => BC5H11 - k_f = 625000 * exp((0.51) * logT - (1318.42766440837) * invT); - qf[781] *= k_f; - qr[781] *= k_f * exp(-(g_RT[0] - g_RT[79] + g_RT[81])) * (refC); - // reaction 782: BC5H11 + O2 => AC5H10 + HO2 - k_f = 2e-24 * exp(-(2516.0833290236) * invT); - qf[782] *= k_f; - qr[782] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[79] - g_RT[80])); - // reaction 783: AC5H10 + HO2 => BC5H11 + O2 - k_f = 2e-25 * exp(-(8806.29165158259) * invT); - qf[783] *= k_f; - qr[783] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[79] + g_RT[80])); - // reaction 784: BC5H11 + O2 => BC5H10 + HO2 - k_f = 2e-24 * exp(-(2516.0833290236) * invT); - qf[784] *= k_f; - qr[784] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[79] - g_RT[81])); - // reaction 785: BC5H10 + HO2 => BC5H11 + O2 - k_f = 2e-25 * exp(-(8806.29165158259) * invT); - qf[785] *= k_f; - qr[785] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[79] + g_RT[81])); - // reaction 786: AC5H10 => CH3 + IC4H7 - k_f = 1.9e+20 * exp((-1.582) * logT - (38209.2414345524) * invT); - qf[786] *= k_f; - qr[786] *= k_f * exp(-(-g_RT[20] - g_RT[59] + g_RT[80])) * (refCinv); - // reaction 787: CH3 + IC4H7 => AC5H10 - k_f = 25500000 * exp((-0.32) * logT - (-65.9213832204183) * invT); - qf[787] *= k_f; - qr[787] *= k_f * exp(-(g_RT[20] + g_RT[59] - g_RT[80])) * (refC); - // reaction 788: AC5H10 => C2H5 + C3H5-T - k_f = 8.922e+24 * exp((-2.409) * logT - (50573.2749133743) * invT); - qf[788] *= k_f; - qr[788] *= k_f * exp(-(-g_RT[24] - g_RT[44] + g_RT[80])) * (refCinv); - // reaction 789: C2H5 + C3H5-T => AC5H10 - k_f = 10000000; - qf[789] *= k_f; - qr[789] *= k_f * exp(-(g_RT[24] + g_RT[44] - g_RT[80])) * (refC); - // reaction 790: BC5H10 => CH3 + IC4H7 - k_f = 2.61e+19 * exp((-1.017) * logT - (39764.1809318889) * invT); - qf[790] *= k_f; - qr[790] *= k_f * exp(-(-g_RT[20] - g_RT[59] + g_RT[81])) * (refCinv); - // reaction 791: CH3 + IC4H7 => BC5H10 - k_f = 10000000; - qf[791] *= k_f; - qr[791] *= k_f * exp(-(g_RT[20] + g_RT[59] - g_RT[81])) * (refC); - // reaction 792: AC5H10 + OH => CH2O + SC4H9 - k_f = 20000 * exp(-(2012.86666321888) * invT); - qf[792] *= k_f; - qr[792] *= k_f * exp(-(g_RT[4] - g_RT[10] - g_RT[55] + g_RT[80])); - // reaction 793: CH2O + SC4H9 => AC5H10 + OH - k_f = 20000000 * exp(-(10064.3333160944) * invT); - qf[793] *= k_f; - qr[793] *= k_f * exp(-(-g_RT[4] + g_RT[10] + g_RT[55] - g_RT[80])); - // reaction 794: BC5H10 + OH => CH3CHO + IC3H7 - k_f = 20000 * exp(-(2012.86666321888) * invT); - qf[794] *= k_f; - qr[794] *= k_f * exp(-(g_RT[4] - g_RT[28] - g_RT[40] + g_RT[81])); - // reaction 795: CH3CHO + IC3H7 => BC5H10 + OH - k_f = 20000000 * exp(-(10064.3333160944) * invT); - qf[795] *= k_f; - qr[795] *= k_f * exp(-(-g_RT[4] + g_RT[28] + g_RT[40] - g_RT[81])); - // reaction 796: CC5H10 + OH => CH2O + IC4H9 - k_f = 20000 * exp(-(2012.86666321888) * invT); - qf[796] *= k_f; - qr[796] *= k_f * exp(-(g_RT[4] - g_RT[10] - g_RT[56] + g_RT[82])); - // reaction 797: CH2O + IC4H9 => CC5H10 + OH - k_f = 20000000 * exp(-(10064.3333160944) * invT); - qf[797] *= k_f; - qr[797] *= k_f * exp(-(-g_RT[4] + g_RT[10] + g_RT[56] - g_RT[82])); - // reaction 798: AC5H10 + O => HCO + SC4H9 - k_f = 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); - qf[798] *= k_f; - qr[798] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[55] + g_RT[80])); - // reaction 799: HCO + SC4H9 => AC5H10 + O - k_f = 0.2 * exp((2.34) * logT - (40408.298264119) * invT); - qf[799] *= k_f; - qr[799] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[55] - g_RT[80])); - // reaction 800: AC5H10 + O => CH3CO + IC3H7 - k_f = 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); - qf[800] *= k_f; - qr[800] *= k_f * exp(-(g_RT[2] - g_RT[29] - g_RT[40] + g_RT[80])); - // reaction 801: CH3CO + IC3H7 => AC5H10 + O - k_f = 0.2 * exp((2.34) * logT - (40408.298264119) * invT); - qf[801] *= k_f; - qr[801] *= k_f * exp(-(-g_RT[2] + g_RT[29] + g_RT[40] - g_RT[80])); - // reaction 802: AC5H10 + O => HCO + IC4H9 - k_f = 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); - qf[802] *= k_f; - qr[802] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[56] + g_RT[80])); - // reaction 803: HCO + IC4H9 => AC5H10 + O - k_f = 0.2 * exp((2.34) * logT - (40408.298264119) * invT); - qf[803] *= k_f; - qr[803] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[56] - g_RT[80])); - // reaction 804: AC5H10 + H => AC5H9-C + H2 - k_f = 0.3376 * exp((2.36) * logT - (104.165849821577) * invT); - qf[804] *= k_f; - qr[804] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[80] - g_RT[83])); - // reaction 805: AC5H9-C + H2 => AC5H10 + H - k_f = 4.352 * exp((2.1) * logT - (10230.39481581) * invT); - qf[805] *= k_f; - qr[805] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[80] + g_RT[83])); - // reaction 806: AC5H10 + OH => AC5H9-C + H2O - k_f = 0.02764 * exp((2.64) * logT - (-965.672781679257) * invT); - qf[806] *= k_f; - qr[806] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[80] - g_RT[83])); - // reaction 807: AC5H9-C + H2O => AC5H10 + OH - k_f = 1.543 * exp((2.38) * logT - (16787.3079712454) * invT); - qf[807] *= k_f; - qr[807] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[80] + g_RT[83])); - // reaction 808: AC5H10 + CH3 => AC5H9-C + CH4 - k_f = 3.69e-06 * exp((3.31) * logT - (2013.87309655049) * invT); - qf[808] *= k_f; - qr[808] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[80] - g_RT[83])); - // reaction 809: AC5H9-C + CH4 => AC5H10 + CH3 - k_f = 0.001243 * exp((3.05) * logT - (12379.1299787961) * invT); - qf[809] *= k_f; - qr[809] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[80] + g_RT[83])); - // reaction 810: AC5H10 + HO2 => AC5H9-C + H2O2 - k_f = 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); - qf[810] *= k_f; - qr[810] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[80] - g_RT[83])); - // reaction 811: AC5H9-C + H2O2 => AC5H10 + HO2 - k_f = 1.597 * exp((1.96) * logT - (7216.12698763968) * invT); - qf[811] *= k_f; - qr[811] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[80] + g_RT[83])); - // reaction 812: AC5H10 + CH3O2 => AC5H9-C + CH3O2H - k_f = 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); - qf[812] *= k_f; - qr[812] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[80] - g_RT[83])); - // reaction 813: AC5H9-C + CH3O2H => AC5H10 + CH3O2 - k_f = 3.326 * exp((1.79) * logT - (5696.41265690943) * invT); - qf[813] *= k_f; - qr[813] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[80] + g_RT[83])); - // reaction 814: BC5H10 + H => AC5H9-C + H2 - k_f = 0.346 * exp((2.5) * logT - (1254.01593118536) * invT); - qf[814] *= k_f; - qr[814] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[81] - g_RT[83])); - // reaction 815: AC5H9-C + H2 => BC5H10 + H - k_f = 12.74 * exp((2) * logT - (9888.20748306274) * invT); - qf[815] *= k_f; - qr[815] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[81] + g_RT[83])); - // reaction 816: BC5H10 + H => CC5H9-B + H2 - k_f = 0.173 * exp((2.5) * logT - (1254.01593118536) * invT); - qf[816] *= k_f; - qr[816] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[81] - g_RT[84])); - // reaction 817: CC5H9-B + H2 => BC5H10 + H - k_f = 7.021 * exp((2.17) * logT - (10265.6199824163) * invT); - qf[817] *= k_f; - qr[817] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[81] + g_RT[84])); - // reaction 818: BC5H10 + OH => AC5H9-C + H2O - k_f = 6.24 * exp((2) * logT - (-149.958566409806) * invT); - qf[818] *= k_f; - qr[818] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[81] - g_RT[83])); - // reaction 819: AC5H9-C + H2O => BC5H10 + OH - k_f = 994.5 * exp((1.5) * logT - (16112.9976390671) * invT); - qf[819] *= k_f; - qr[819] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[81] + g_RT[83])); - // reaction 820: BC5H10 + OH => CC5H9-B + H2O - k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); - qf[820] *= k_f; - qr[820] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[81] - g_RT[84])); - // reaction 821: CC5H9-B + H2O => BC5H10 + OH - k_f = 548.2 * exp((1.67) * logT - (16490.4101384207) * invT); - qf[821] *= k_f; - qr[821] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[81] + g_RT[84])); - // reaction 822: BC5H10 + CH3 => AC5H9-C + CH4 - k_f = 4.42e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - qf[822] *= k_f; - qr[822] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[81] - g_RT[83])); - // reaction 823: AC5H9-C + CH4 => BC5H10 + CH3 - k_f = 0.00425 * exp((3) * logT - (11735.0126465661) * invT); - qf[823] *= k_f; - qr[823] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[81] + g_RT[83])); - // reaction 824: BC5H10 + CH3 => CC5H9-B + CH4 - k_f = 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - qf[824] *= k_f; - qr[824] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[81] - g_RT[84])); - // reaction 825: CC5H9-B + CH4 => BC5H10 + CH3 - k_f = 0.002343 * exp((3.17) * logT - (12107.3929792616) * invT); - qf[825] *= k_f; - qr[825] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[81] + g_RT[84])); - // reaction 826: BC5H10 + HO2 => AC5H9-C + H2O2 - k_f = 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); - qf[826] *= k_f; - qr[826] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[81] - g_RT[83])); - // reaction 827: AC5H9-C + H2O2 => BC5H10 + HO2 - k_f = 18.24 * exp((1.77) * logT - (7427.47798727766) * invT); - qf[827] *= k_f; - qr[827] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[81] + g_RT[83])); - // reaction 828: BC5H10 + HO2 => CC5H9-B + H2O2 - k_f = 0.009639 * exp((2.6) * logT - (6999.74382134365) * invT); - qf[828] *= k_f; - qr[828] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[81] - g_RT[84])); - // reaction 829: CC5H9-B + H2O2 => BC5H10 + HO2 - k_f = 10.05 * exp((1.94) * logT - (7804.8904866312) * invT); - qf[829] *= k_f; - qr[829] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[81] + g_RT[84])); - // reaction 830: BC5H10 + CH3O2 => AC5H9-C + CH3O2H - k_f = 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); - qf[830] *= k_f; - qr[830] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[81] - g_RT[83])); - // reaction 831: AC5H9-C + CH3O2H => BC5H10 + CH3O2 - k_f = 37.98 * exp((1.59) * logT - (5907.76365654741) * invT); - qf[831] *= k_f; - qr[831] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[81] + g_RT[83])); - // reaction 832: BC5H10 + CH3O2 => CC5H9-B + CH3O2H - k_f = 0.009639 * exp((2.6) * logT - (6999.74382134365) * invT); - qf[832] *= k_f; - qr[832] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[81] - g_RT[84])); - // reaction 833: CC5H9-B + CH3O2H => BC5H10 + CH3O2 - k_f = 20.94 * exp((1.77) * logT - (6285.17615590095) * invT); - qf[833] *= k_f; - qr[833] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[81] + g_RT[84])); - // reaction 834: CC5H10 + H => CC5H9-B + H2 - k_f = 2.65 * exp((2.2) * logT); - qf[834] *= k_f; - qr[834] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[82] - g_RT[84])); - // reaction 835: CC5H9-B + H2 => CC5H10 + H - k_f = 18.21 * exp((2.14) * logT - (11211.6673141292) * invT); - qf[835] *= k_f; - qr[835] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[82] + g_RT[84])); - // reaction 836: CC5H10 + OH => CC5H9-B + H2O - k_f = 0.000614 * exp((3.2) * logT - (-1761.25833031652) * invT); - qf[836] *= k_f; - qr[836] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[82] - g_RT[84])); - // reaction 837: CC5H9-B + H2O => CC5H10 + OH - k_f = 0.01827 * exp((3.14) * logT - (17079.1736374122) * invT); - qf[837] *= k_f; - qr[837] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[82] + g_RT[84])); - // reaction 838: CC5H10 + CH3 => CC5H9-B + CH4 - k_f = 4.613e-06 * exp((3.1) * logT - (1172.494831325) * invT); - qf[838] *= k_f; - qr[838] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[82] - g_RT[84])); - // reaction 839: CC5H9-B + CH4 => CC5H10 + CH3 - k_f = 0.000828 * exp((3.04) * logT - (12625.7061450404) * invT); - qf[839] *= k_f; - qr[839] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[82] + g_RT[84])); - // reaction 840: CC5H10 + HO2 => CC5H9-B + H2O2 - k_f = 0.00181 * exp((2.5) * logT - (3600.01202716696) * invT); - qf[840] *= k_f; - qr[840] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[82] - g_RT[84])); - // reaction 841: CC5H9-B + H2O2 => CC5H10 + HO2 - k_f = 0.3196 * exp((2.11) * logT - (6607.23482201597) * invT); - qf[841] *= k_f; - qr[841] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[82] + g_RT[84])); - // reaction 842: CC5H10 + CH3O2 => CC5H9-B + CH3O2H - k_f = 0.00181 * exp((2.5) * logT - (3600.01202716696) * invT); - qf[842] *= k_f; - qr[842] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[82] - g_RT[84])); - // reaction 843: CC5H9-B + CH3O2H => CC5H10 + CH3O2 - k_f = 0.6656 * exp((1.93) * logT - (5087.52049128572) * invT); - qf[843] *= k_f; - qr[843] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[82] + g_RT[84])); - // reaction 844: AC5H9-C + HO2 => AC5H9O-C + OH - k_f = 9640000; - qf[844] *= k_f; - qr[844] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[83] - g_RT[85])); - // reaction 845: AC5H9O-C + OH => AC5H9-C + HO2 - k_f = 2731000000 * exp((-0.96) * logT - (7860.24431986972) * invT); - qf[845] *= k_f; - qr[845] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[83] + g_RT[85])); - // reaction 846: AC5H9-C + CH3O2 => AC5H9O-C + CH3O - k_f = 9640000; - qf[846] *= k_f; - qr[846] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[83] - g_RT[85])); - // reaction 847: AC5H9O-C + CH3O => AC5H9-C + CH3O2 - k_f = 266800000000 * exp((-1.53) * logT - (10255.5556491002) * invT); - qf[847] *= k_f; - qr[847] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[83] + g_RT[85])); - // reaction 848: AC5H9-C + C2H5O2 => AC5H9O-C + C2H5O - k_f = 9640000; - qf[848] *= k_f; - qr[848] *= k_f * exp(-(-g_RT[32] + g_RT[33] + g_RT[83] - g_RT[85])); - // reaction 849: AC5H9O-C + C2H5O => AC5H9-C + C2H5O2 - k_f = 174600000 * exp((-0.61) * logT - (9168.60765096199) * invT); - qf[849] *= k_f; - qr[849] *= k_f * exp(-(g_RT[32] - g_RT[33] - g_RT[83] + g_RT[85])); - // reaction 850: CC5H9-B + HO2 => CC5H9O-B + OH - k_f = 9640000; - qf[850] *= k_f; - qr[850] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[84] - g_RT[86])); - // reaction 851: CC5H9O-B + OH => CC5H9-B + HO2 - k_f = 2939000000 * exp((-1.02) * logT - (8489.26515212562) * invT); - qf[851] *= k_f; - qr[851] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[84] + g_RT[86])); - // reaction 852: CC5H9-B + CH3O2 => CC5H9O-B + CH3O - k_f = 9640000; - qf[852] *= k_f; - qr[852] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[84] - g_RT[86])); - // reaction 853: CC5H9O-B + CH3O => CC5H9-B + CH3O2 - k_f = 287100000000 * exp((-1.59) * logT - (10889.6086480141) * invT); - qf[853] *= k_f; - qr[853] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[84] + g_RT[86])); - // reaction 854: C2H5O2 + CC5H9-B => C2H5O + CC5H9O-B - k_f = 9640000; - qf[854] *= k_f; - qr[854] *= k_f * exp(-(-g_RT[32] + g_RT[33] + g_RT[84] - g_RT[86])); - // reaction 855: C2H5O + CC5H9O-B => C2H5O2 + CC5H9-B - k_f = 187900000 * exp((-0.67) * logT - (9802.66064987594) * invT); - qf[855] *= k_f; - qr[855] *= k_f * exp(-(g_RT[32] - g_RT[33] - g_RT[84] + g_RT[86])); - // reaction 856: AC5H9O-C => C3H5-T + CH3CHO - k_f = 3.231e+22 * exp((-2.63) * logT - (15252.4971405411) * invT); - qf[856] *= k_f; - qr[856] *= k_f * exp(-(-g_RT[28] - g_RT[44] + g_RT[85])) * (refCinv); - // reaction 857: C3H5-T + CH3CHO => AC5H9O-C - k_f = 100000 * exp(-(5988.27832307616) * invT); - qf[857] *= k_f; - qr[857] *= k_f * exp(-(g_RT[28] + g_RT[44] - g_RT[85])) * (refC); - // reaction 858: CC5H9O-B => C2H3 + CH3COCH3 - k_f = 78130000000000 * exp((-0.25) * logT - (11236.8281474194) * invT); - qf[858] *= k_f; - qr[858] *= k_f * exp(-(-g_RT[26] - g_RT[35] + g_RT[86])) * (refCinv); - // reaction 859: C2H3 + CH3COCH3 => CC5H9O-B - k_f = 100000 * exp(-(5988.27832307616) * invT); - qf[859] *= k_f; - qr[859] *= k_f * exp(-(g_RT[26] + g_RT[35] - g_RT[86])) * (refC); - // reaction 860: CH3CHCHO => C2H3CHO + H - k_f = 3.515e+15 * exp((-0.51) * logT - (20662.0762979418) * invT); - qf[860] *= k_f; - qr[860] *= k_f * exp(-(-g_RT[0] - g_RT[37] + g_RT[87])) * (refCinv); - // reaction 861: C2H3CHO + H => CH3CHCHO - k_f = 6500000 * exp(-(1459.32833083369) * invT); - qf[861] *= k_f; - qr[861] *= k_f * exp(-(g_RT[0] + g_RT[37] - g_RT[87])) * (refC); - // reaction 862: CH3CHCHO => CH3CHCO + H - k_f = 1.135e+16 * exp((-0.66) * logT - (20284.6637985883) * invT); - qf[862] *= k_f; - qr[862] *= k_f * exp(-(-g_RT[0] - g_RT[54] + g_RT[87])) * (refCinv); - // reaction 863: CH3CHCO + H => CH3CHCHO - k_f = 5000000 * exp(-(603.859998965664) * invT); - qf[863] *= k_f; - qr[863] *= k_f * exp(-(g_RT[0] + g_RT[54] - g_RT[87])) * (refC); - // reaction 864: CC6H12 + OH => CH3CHO + IC4H9 - k_f = 100000 * exp(-(-2012.86666321888) * invT); - qf[864] *= k_f; - qr[864] *= k_f * exp(-(g_RT[4] - g_RT[28] - g_RT[56] + g_RT[89])); - // reaction 865: CC6H12 + O => CH3CO + IC4H9 - k_f = 100000 * exp(-(-528.377499094956) * invT); - qf[865] *= k_f; - qr[865] *= k_f * exp(-(g_RT[2] - g_RT[29] - g_RT[56] + g_RT[89])); - // reaction 866: BC6H12 => CC5H9-B + CH3 - k_f = 1e+16 * exp(-(35728.3832721351) * invT); - qf[866] *= k_f; - qr[866] *= k_f * exp(-(-g_RT[20] - g_RT[84] + g_RT[88])) * (refCinv); - // reaction 867: CC5H9-B + CH3 => BC6H12 - k_f = 10000000; - qf[867] *= k_f; - qr[867] *= k_f * exp(-(g_RT[20] + g_RT[84] - g_RT[88])) * (refC); - // reaction 868: C5H10-2 + O => C3H6 + CH3CHO - k_f = 10000; - qf[868] *= k_f; - qr[868] *= k_f * exp(-(g_RT[2] - g_RT[28] - g_RT[41] + g_RT[90])); - // reaction 869: C3H6 + CH3CHO => C5H10-2 + O - k_f = 1000000 * exp(-(40760.5499301823) * invT); - qf[869] *= k_f; - qr[869] *= k_f * exp(-(-g_RT[2] + g_RT[28] + g_RT[41] - g_RT[90])); - // reaction 870: IC4H7-I1 => C3H4-P + CH3 - k_f = 2103000000000 * exp((0.08) * logT - (15071.3391408514) * invT); - qf[870] *= k_f; - qr[870] *= k_f * exp(-(-g_RT[20] - g_RT[45] + g_RT[91])) * (refCinv); - // reaction 871: C3H4-P + CH3 => IC4H7-I1 - k_f = 100000 * exp(-(4629.59332540342) * invT); - qf[871] *= k_f; - qr[871] *= k_f * exp(-(g_RT[20] + g_RT[45] - g_RT[91])) * (refC); - // reaction 872: YC7H15 => IC3H7 + IC4H8 - k_f = 2.22e+20 * exp((-2.06) * logT - (16339.4451386792) * invT); - qf[872] *= k_f; - qr[872] *= k_f * exp(-(-g_RT[40] - g_RT[58] + g_RT[92])) * (refCinv); - // reaction 873: IC3H7 + IC4H8 => YC7H15 - k_f = 50000 * exp(-(4629.59332540342) * invT); - qf[873] *= k_f; - qr[873] *= k_f * exp(-(g_RT[40] + g_RT[58] - g_RT[92])) * (refC); - // reaction 874: YC7H15 => H + XC7H14 - k_f = 14370000000000 * exp((0.23) * logT - (18966.2361341799) * invT); - qf[874] *= k_f; - qr[874] *= k_f * exp(-(-g_RT[0] + g_RT[92] - g_RT[93])) * (refCinv); - // reaction 875: H + XC7H14 => YC7H15 - k_f = 26000000 * exp(-(603.859998965664) * invT); - qf[875] *= k_f; - qr[875] *= k_f * exp(-(g_RT[0] - g_RT[92] + g_RT[93])) * (refC); - // reaction 876: YC7H15 => H + YC7H14 - k_f = 30930000000000 * exp((0.049) * logT - (18312.0544686337) * invT); - qf[876] *= k_f; - qr[876] *= k_f * exp(-(-g_RT[0] + g_RT[92] - g_RT[94])) * (refCinv); - // reaction 877: H + YC7H14 => YC7H15 - k_f = 26000000 * exp(-(1258.0416645118) * invT); - qf[877] *= k_f; - qr[877] *= k_f * exp(-(g_RT[0] - g_RT[92] + g_RT[94])) * (refC); - // reaction 878: O2 + YC7H15 => HO2 + XC7H14 - k_f = 6e-35 * exp(-(2526.14766233969) * invT); - qf[878] *= k_f; - qr[878] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[92] - g_RT[93])); - // reaction 879: HO2 + XC7H14 => O2 + YC7H15 - k_f = 2e-35 * exp(-(8806.29165158259) * invT); - qf[879] *= k_f; - qr[879] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[92] + g_RT[93])); - // reaction 880: O2 + YC7H15 => HO2 + YC7H14 - k_f = 3e-35 * exp(-(1509.64999741416) * invT); - qf[880] *= k_f; - qr[880] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[92] - g_RT[94])); - // reaction 881: HO2 + YC7H14 => O2 + YC7H15 - k_f = 2e-35 * exp(-(8806.29165158259) * invT); - qf[881] *= k_f; - qr[881] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[92] + g_RT[94])); - // reaction 882: XC7H14 => IC3H7 + IC4H7 - k_f = 2.211e+24 * exp((-2.392) * logT - (37575.1884356384) * invT); - qf[882] *= k_f; - qr[882] *= k_f * exp(-(-g_RT[40] - g_RT[59] + g_RT[93])) * (refCinv); - // reaction 883: IC3H7 + IC4H7 => XC7H14 - k_f = 128000000 * exp((-0.35) * logT); - qf[883] *= k_f; - qr[883] *= k_f * exp(-(g_RT[40] + g_RT[59] - g_RT[93])) * (refC); - // reaction 884: OH + XC7H14 => CH3COCH3 + IC4H9 - k_f = 20000 * exp(-(-2012.86666321888) * invT); - qf[884] *= k_f; - qr[884] *= k_f * exp(-(g_RT[4] - g_RT[35] - g_RT[56] + g_RT[93])); - // reaction 885: OH + YC7H14 => CH3COCH3 + IC4H9 - k_f = 20000 * exp(-(-2012.86666321888) * invT); - qf[885] *= k_f; - qr[885] *= k_f * exp(-(g_RT[4] - g_RT[35] - g_RT[56] + g_RT[94])); - // reaction 886: O + XC7H14 => CC6H12 + CH2O - k_f = 20000 * exp(-(-528.377499094956) * invT); - qf[886] *= k_f; - qr[886] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[89] + g_RT[93])); - // reaction 887: O + YC7H14 => CH3COCH3 + IC4H8 - k_f = 20000 * exp(-(-528.377499094956) * invT); - qf[887] *= k_f; - qr[887] *= k_f * exp(-(g_RT[2] - g_RT[35] - g_RT[58] + g_RT[94])); - // reaction 888: H + XC7H14 => H2 + XC7H13-Z - k_f = 0.3376 * exp((2.36) * logT - (104.165849821577) * invT); - qf[888] *= k_f; - qr[888] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[93] - g_RT[95])); - // reaction 889: H2 + XC7H13-Z => H + XC7H14 - k_f = 4.418 * exp((2.1) * logT - (10250.5234824421) * invT); - qf[889] *= k_f; - qr[889] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[93] + g_RT[95])); - // reaction 890: OH + XC7H14 => H2O + XC7H13-Z - k_f = 0.02764 * exp((2.64) * logT - (-965.672781679257) * invT); - qf[890] *= k_f; - qr[890] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[93] - g_RT[95])); - // reaction 891: H2O + XC7H13-Z => OH + XC7H14 - k_f = 1.566 * exp((2.38) * logT - (16807.4366378776) * invT); - qf[891] *= k_f; - qr[891] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[93] + g_RT[95])); - // reaction 892: CH3 + XC7H14 => CH4 + XC7H13-Z - k_f = 3.69e-06 * exp((3.31) * logT - (2013.87309655049) * invT); - qf[892] *= k_f; - qr[892] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[93] - g_RT[95])); - // reaction 893: CH4 + XC7H13-Z => CH3 + XC7H14 - k_f = 0.001262 * exp((3.05) * logT - (12399.2586454283) * invT); - qf[893] *= k_f; - qr[893] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[93] + g_RT[95])); - // reaction 894: HO2 + XC7H14 => H2O2 + XC7H13-Z - k_f = 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); - qf[894] *= k_f; - qr[894] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[93] - g_RT[95])); - // reaction 895: H2O2 + XC7H13-Z => HO2 + XC7H14 - k_f = 1.621 * exp((1.96) * logT - (7236.25565427187) * invT); - qf[895] *= k_f; - qr[895] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[93] + g_RT[95])); - // reaction 896: CH3O2 + XC7H14 => CH3O2H + XC7H13-Z - k_f = 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); - qf[896] *= k_f; - qr[896] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[93] - g_RT[95])); - // reaction 897: CH3O2H + XC7H13-Z => CH3O2 + XC7H14 - k_f = 3.376 * exp((1.79) * logT - (5716.54132354162) * invT); - qf[897] *= k_f; - qr[897] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[93] + g_RT[95])); - // reaction 898: H + YC7H14 => H2 + XC7H13-Z - k_f = 0.346 * exp((2.5) * logT - (1254.01593118536) * invT); - qf[898] *= k_f; - qr[898] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[94] - g_RT[95])); - // reaction 899: H2 + XC7H13-Z => H + YC7H14 - k_f = 9.749 * exp((2.06) * logT - (10089.4941493846) * invT); - qf[899] *= k_f; - qr[899] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[94] + g_RT[95])); - // reaction 900: H + YC7H14 => H2 + YC7H13-Y2 - k_f = 2.65 * exp((2.2) * logT); - qf[900] *= k_f; - qr[900] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[94] - g_RT[96])); - // reaction 901: H2 + YC7H13-Y2 => H + YC7H14 - k_f = 18.36 * exp((2.14) * logT - (11216.6994807872) * invT); - qf[901] *= k_f; - qr[901] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[94] + g_RT[96])); - // reaction 902: OH + YC7H14 => H2O + XC7H13-Z - k_f = 6.24 * exp((2) * logT - (-149.958566409806) * invT); - qf[902] *= k_f; - qr[902] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[94] - g_RT[95])); - // reaction 903: H2O + XC7H13-Z => OH + YC7H14 - k_f = 761.3 * exp((1.56) * logT - (16314.284305389) * invT); - qf[903] *= k_f; - qr[903] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[94] + g_RT[95])); - // reaction 904: OH + YC7H14 => H2O + YC7H13-Y2 - k_f = 0.000614 * exp((3.2) * logT - (-1761.25833031652) * invT); - qf[904] *= k_f; - qr[904] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[94] - g_RT[96])); - // reaction 905: H2O + YC7H13-Y2 => OH + YC7H14 - k_f = 0.01842 * exp((3.14) * logT - (17079.1736374122) * invT); - qf[905] *= k_f; - qr[905] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[94] + g_RT[96])); - // reaction 906: XC7H13-Z => ACC6H10 + CH3 - k_f = 2.837e+16 * exp((-0.83) * logT - (20747.6231311286) * invT); - qf[906] *= k_f; - qr[906] *= k_f * exp(-(-g_RT[20] + g_RT[95] - g_RT[99])) * (refCinv); - // reaction 907: ACC6H10 + CH3 => XC7H13-Z - k_f = 100000 * exp(-(5334.09665753003) * invT); - qf[907] *= k_f; - qr[907] *= k_f * exp(-(g_RT[20] - g_RT[95] + g_RT[99])) * (refC); - // reaction 908: HO2 + YC7H13-Y2 => OH + YC7H13O-Y2 - k_f = 9640000; - qf[908] *= k_f; - qr[908] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[96] - g_RT[97])); - // reaction 909: OH + YC7H13O-Y2 => HO2 + YC7H13-Y2 - k_f = 2111000000 * exp((-0.97) * logT - (8554.68331868023) * invT); - qf[909] *= k_f; - qr[909] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[96] + g_RT[97])); - // reaction 910: CH3O2 + YC7H13-Y2 => CH3O + YC7H13O-Y2 - k_f = 9640000; - qf[910] *= k_f; - qr[910] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[96] - g_RT[97])); - // reaction 911: CH3O + YC7H13O-Y2 => CH3O2 + YC7H13-Y2 - k_f = 206200000000 * exp((-1.55) * logT - (10949.9946479107) * invT); - qf[911] *= k_f; - qr[911] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[96] + g_RT[97])); - // reaction 912: C2H5O2 + YC7H13-Y2 => C2H5O + YC7H13O-Y2 - k_f = 9640000; - qf[912] *= k_f; - qr[912] *= k_f * exp(-(-g_RT[32] + g_RT[33] + g_RT[96] - g_RT[97])); - // reaction 913: C2H5O + YC7H13O-Y2 => C2H5O2 + YC7H13-Y2 - k_f = 135000000 * exp((-0.62) * logT - (9868.07881643055) * invT); - qf[913] *= k_f; - qr[913] *= k_f * exp(-(g_RT[32] - g_RT[33] - g_RT[96] + g_RT[97])); - // reaction 914: YC7H13O-Y2 => CH3COCH3 + IC4H7-I1 - k_f = 1.31e+18 * exp((-1.3) * logT - (14804.6343079749) * invT); - qf[914] *= k_f; - qr[914] *= k_f * exp(-(-g_RT[35] - g_RT[91] + g_RT[97])) * (refCinv); - // reaction 915: CH3COCH3 + IC4H7-I1 => YC7H13O-Y2 - k_f = 100000 * exp(-(5988.27832307616) * invT); - qf[915] *= k_f; - qr[915] *= k_f * exp(-(g_RT[35] + g_RT[91] - g_RT[97])) * (refC); - // reaction 916: YC7H15O2 => O2 + YC7H15 - k_f = 3.408e+23 * exp((-2.448) * logT - (18724.6921345936) * invT); - qf[916] *= k_f; - qr[916] *= k_f * exp(-(-g_RT[3] - g_RT[92] + g_RT[98])) * (refCinv); - // reaction 917: O2 + YC7H15 => YC7H15O2 - k_f = 3000000; - qf[917] *= k_f; - qr[917] *= k_f * exp(-(g_RT[3] + g_RT[92] - g_RT[98])) * (refC); - // reaction 918: YC7H15O2 => HO2 + XC7H14 - k_f = 1.015e+43 * exp((-9.41) * logT - (20878.4594642378) * invT); - qf[918] *= k_f; - qr[918] *= k_f * exp(-(-g_RT[6] - g_RT[93] + g_RT[98])) * (refCinv); - // reaction 919: HO2 + XC7H14 => YC7H15O2 - k_f = 3.387e+26 * exp((-7.264) * logT - (8383.58965230663) * invT); - qf[919] *= k_f; - qr[919] *= k_f * exp(-(g_RT[6] + g_RT[93] - g_RT[98])) * (refC); - // reaction 920: YC7H15O2 => HO2 + YC7H14 - k_f = 5.044e+38 * exp((-8.11) * logT - (20375.2427984331) * invT); - qf[920] *= k_f; - qr[920] *= k_f * exp(-(-g_RT[6] - g_RT[94] + g_RT[98])) * (refCinv); - // reaction 921: HO2 + YC7H14 => YC7H15O2 - k_f = 7.817e+21 * exp((-5.783) * logT - (9188.73631759418) * invT); - qf[921] *= k_f; - qr[921] *= k_f * exp(-(g_RT[6] + g_RT[94] - g_RT[98])) * (refC); - // reaction 922: ACC6H10 + OH => ACC6H9-A + H2O - k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); - qf[922] *= k_f; - qr[922] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[99] - g_RT[100])); - // reaction 923: ACC6H9-A + H2O => ACC6H10 + OH - k_f = 549.1 * exp((1.39) * logT - (16334.4129720212) * invT); - qf[923] *= k_f; - qr[923] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[99] + g_RT[100])); - // reaction 924: ACC6H10 + OH => ACC6H9-D + H2O - k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); - qf[924] *= k_f; - qr[924] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[99] - g_RT[101])); - // reaction 925: ACC6H9-D + H2O => ACC6H10 + OH - k_f = 549.1 * exp((1.39) * logT - (16334.4129720212) * invT); - qf[925] *= k_f; - qr[925] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[99] + g_RT[101])); - // reaction 926: ACC6H10 + HO2 => ACC6H9-A + H2O2 - k_f = 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); - qf[926] *= k_f; - qr[926] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[99] - g_RT[100])); - // reaction 927: ACC6H9-A + H2O2 => ACC6H10 + HO2 - k_f = 10.07 * exp((1.66) * logT - (7653.92548688979) * invT); - qf[927] *= k_f; - qr[927] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[99] + g_RT[100])); - // reaction 928: ACC6H10 + HO2 => ACC6H9-D + H2O2 - k_f = 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); - qf[928] *= k_f; - qr[928] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[99] - g_RT[101])); - // reaction 929: ACC6H9-D + H2O2 => ACC6H10 + HO2 - k_f = 10.07 * exp((1.66) * logT - (7653.92548688979) * invT); - qf[929] *= k_f; - qr[929] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[99] + g_RT[101])); - // reaction 930: ACC6H10 + CH3O2 => ACC6H9-A + CH3O2H - k_f = 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); - qf[930] *= k_f; - qr[930] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[99] - g_RT[100])); - // reaction 931: ACC6H9-A + CH3O2H => ACC6H10 + CH3O2 - k_f = 41.39 * exp((1.49) * logT - (7291.60948751039) * invT); - qf[931] *= k_f; - qr[931] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[99] + g_RT[100])); - // reaction 932: ACC6H10 + CH3O2 => ACC6H9-D + CH3O2H - k_f = 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); - qf[932] *= k_f; - qr[932] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[99] - g_RT[101])); - // reaction 933: ACC6H9-D + CH3O2H => ACC6H10 + CH3O2 - k_f = 41.39 * exp((1.49) * logT - (7291.60948751039) * invT); - qf[933] *= k_f; - qr[933] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[99] + g_RT[101])); - // reaction 934: ACC6H9-A => C3H4-A + C3H5-S - k_f = 1.194e+24 * exp((-2.85) * logT - (37394.0304359487) * invT); - qf[934] *= k_f; - qr[934] *= k_f * exp(-(-g_RT[43] - g_RT[46] + g_RT[100])) * (refCinv); - // reaction 935: C3H4-A + C3H5-S => ACC6H9-A - k_f = 100000 * exp(-(4629.59332540342) * invT); - qf[935] *= k_f; - qr[935] *= k_f * exp(-(g_RT[43] + g_RT[46] - g_RT[100])) * (refC); - // reaction 936: ACC6H9-D + HO2 => C2H3 + IC3H5CHO + OH - k_f = 8910000; - qf[936] *= k_f; - qr[936] *= k_f * - exp(-(-g_RT[4] + g_RT[6] - g_RT[26] - g_RT[72] + g_RT[101])) * - (refCinv); - // reaction 937: NEOC5H11 => CH3 + IC4H8 - k_f = 8.466e+17 * exp((-1.111) * logT - (16570.9248049494) * invT); - qf[937] *= k_f; - qr[937] *= k_f * exp(-(-g_RT[20] - g_RT[58] + g_RT[102])) * (refCinv); - // reaction 938: CH3 + IC4H8 => NEOC5H11 - k_f = 0.0013 * exp((2.48) * logT - (4287.40599265621) * invT); - qf[938] *= k_f; - qr[938] *= k_f * exp(-(g_RT[20] + g_RT[58] - g_RT[102])) * (refC); - // reaction 939: NEOC5H11O2 => NEOC5H11 + O2 - k_f = 9.747e+20 * exp((-2.437) * logT - (17376.071470237) * invT); - qf[939] *= k_f; - qr[939] *= k_f * exp(-(-g_RT[3] - g_RT[102] + g_RT[103])) * (refCinv); - // reaction 940: NEOC5H11 + O2 => NEOC5H11O2 - k_f = 199000000000 * exp((-2.1) * logT); - qf[940] *= k_f; - qr[940] *= k_f * exp(-(g_RT[3] + g_RT[102] - g_RT[103])) * (refC); - // reaction 941: NEOC5H11O2 => NEOC5H10OOH - k_f = 112500000000 * exp(-(12278.4866456352) * invT); - qf[941] *= k_f; - qr[941] *= k_f * exp(-(g_RT[103] - g_RT[104])); - // reaction 942: NEOC5H10OOH => NEOC5H11O2 - k_f = 91440000000 * exp((-0.509) * logT - (4503.78915895224) * invT); - qf[942] *= k_f; - qr[942] *= k_f * exp(-(-g_RT[103] + g_RT[104])); - // reaction 943: NEOC5H10OOH => CH2O + IC4H8 + OH - k_f = 3.011e+17 * exp((-1.17) * logT - (15071.3391408514) * invT); - qf[943] *= k_f; - qr[943] *= k_f * exp(-(-g_RT[4] - g_RT[10] - g_RT[58] + g_RT[104])) * - ((refCinv * refCinv)); - // reaction 944: NEOC5H10OOH => CH3 + IC4H7OOH - k_f = 9.027e+21 * exp((-2.341) * logT - (16520.6031383689) * invT); - qf[944] *= k_f; - qr[944] *= k_f * exp(-(-g_RT[20] - g_RT[76] + g_RT[104])) * (refCinv); - // reaction 945: CH3 + IC4H7OOH => NEOC5H10OOH - k_f = 125000 * exp(-(5082.48832462767) * invT); - qf[945] *= k_f; - qr[945] *= k_f * exp(-(g_RT[20] + g_RT[76] - g_RT[104])) * (refC); - // reaction 946: HO2 + TC4H9CHO => H2O2 + TC4H9CO - k_f = 1000000 * exp(-(5998.34265639226) * invT); - qf[946] *= k_f; - qr[946] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[105] - g_RT[106])); - // reaction 947: H2O2 + TC4H9CO => HO2 + TC4H9CHO - k_f = 3852000 * exp((-0.33) * logT - (6038.59998965664) * invT); - qf[947] *= k_f; - qr[947] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[105] + g_RT[106])); - // reaction 948: CH3 + TC4H9CHO => CH4 + TC4H9CO - k_f = 3980000 * exp(-(4377.98499250106) * invT); - qf[948] *= k_f; - qr[948] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[105] - g_RT[106])); - // reaction 949: CH4 + TC4H9CO => CH3 + TC4H9CHO - k_f = 15580000 * exp(-(12867.2501446267) * invT); - qf[949] *= k_f; - qr[949] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[105] + g_RT[106])); - // reaction 950: O + TC4H9CHO => OH + TC4H9CO - k_f = 7180000 * exp(-(698.967948802756) * invT); - qf[950] *= k_f; - qr[950] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[105] - g_RT[106])); - // reaction 951: OH + TC4H9CO => O + TC4H9CHO - k_f = 472600 * exp(-(7890.437319818) * invT); - qf[951] *= k_f; - qr[951] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[105] + g_RT[106])); - // reaction 952: O2 + TC4H9CHO => HO2 + TC4H9CO - k_f = 40000000 * exp(-(18920.9466342575) * invT); - qf[952] *= k_f; - qr[952] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[105] - g_RT[106])); - // reaction 953: HO2 + TC4H9CO => O2 + TC4H9CHO - k_f = 108900 * exp((0.32) * logT - (-1757.23259699008) * invT); - qf[953] *= k_f; - qr[953] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[105] + g_RT[106])); - // reaction 954: OH + TC4H9CHO => H2O + TC4H9CO - k_f = 26900 * exp((0.76) * logT - (-171.093666373605) * invT); - qf[954] *= k_f; - qr[954] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[105] - g_RT[106])); - // reaction 955: H2O + TC4H9CO => OH + TC4H9CHO - k_f = 17460 * exp((0.76) * logT - (15700.3599731073) * invT); - qf[955] *= k_f; - qr[955] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[105] + g_RT[106])); - // reaction 956: TC4H9CO => CO + TC4H9 - k_f = 2.517e+23 * exp((-2.881) * logT - (6788.39282170567) * invT); - qf[956] *= k_f; - qr[956] *= k_f * exp(-(-g_RT[8] - g_RT[57] + g_RT[106])) * (refCinv); - // reaction 957: CO + TC4H9 => TC4H9CO - k_f = 150000 * exp(-(2420.4721625207) * invT); - qf[957] *= k_f; - qr[957] *= k_f * exp(-(g_RT[8] + g_RT[57] - g_RT[106])) * (refC); - // reaction 958: IC8H18 => AC8H17 + H - k_f = 5.748e+17 * exp((-0.36) * logT - (50925.5265794376) * invT); - qf[958] *= k_f; - qr[958] *= k_f * exp(-(-g_RT[0] + g_RT[107] - g_RT[108])) * (refCinv); - // reaction 959: AC8H17 + H => IC8H18 - k_f = 100000000; - qf[959] *= k_f; - qr[959] *= k_f * exp(-(g_RT[0] - g_RT[107] + g_RT[108])) * (refC); - // reaction 960: IC8H18 => BC8H17 + H - k_f = 3.299e+18 * exp((-0.721) * logT - (49682.5814149) * invT); - qf[960] *= k_f; - qr[960] *= k_f * exp(-(-g_RT[0] + g_RT[107] - g_RT[109])) * (refCinv); - // reaction 961: BC8H17 + H => IC8H18 - k_f = 100000000; - qf[961] *= k_f; - qr[961] *= k_f * exp(-(g_RT[0] - g_RT[107] + g_RT[109])) * (refC); - // reaction 962: IC8H18 => CC8H17 + H - k_f = 1.146e+19 * exp((-0.941) * logT - (48021.9664177444) * invT); - qf[962] *= k_f; - qr[962] *= k_f * exp(-(-g_RT[0] + g_RT[107] - g_RT[110])) * (refCinv); - // reaction 963: CC8H17 + H => IC8H18 - k_f = 100000000; - qf[963] *= k_f; - qr[963] *= k_f * exp(-(g_RT[0] - g_RT[107] + g_RT[110])) * (refC); - // reaction 964: IC8H18 => DC8H17 + H - k_f = 1.919e+17 * exp((-0.36) * logT - (50522.9532467939) * invT); - qf[964] *= k_f; - qr[964] *= k_f * exp(-(-g_RT[0] + g_RT[107] - g_RT[111])) * (refCinv); - // reaction 965: DC8H17 + H => IC8H18 - k_f = 100000000; - qf[965] *= k_f; - qr[965] *= k_f * exp(-(g_RT[0] - g_RT[107] + g_RT[111])) * (refC); - // reaction 966: IC8H18 => CH3 + YC7H15 - k_f = 1.635e+27 * exp((-2.794) * logT - (42234.9747609901) * invT); - qf[966] *= k_f; - qr[966] *= k_f * exp(-(-g_RT[20] - g_RT[92] + g_RT[107])) * (refCinv); - // reaction 967: CH3 + YC7H15 => IC8H18 - k_f = 16300000 * exp(-(-299.917132819613) * invT); - qf[967] *= k_f; - qr[967] *= k_f * exp(-(g_RT[20] + g_RT[92] - g_RT[107])) * (refC); - // reaction 968: IC8H18 => IC4H9 + TC4H9 - k_f = 7.828e+29 * exp((-3.925) * logT - (42345.6824274672) * invT); - qf[968] *= k_f; - qr[968] *= k_f * exp(-(-g_RT[56] - g_RT[57] + g_RT[107])) * (refCinv); - // reaction 969: IC4H9 + TC4H9 => IC8H18 - k_f = 359000000 * exp((-0.75) * logT); - qf[969] *= k_f; - qr[969] *= k_f * exp(-(g_RT[56] + g_RT[57] - g_RT[107])) * (refC); - // reaction 970: IC8H18 => IC3H7 + NEOC5H11 - k_f = 2.455e+23 * exp((-2.013) * logT - (41968.2699281136) * invT); - qf[970] *= k_f; - qr[970] *= k_f * exp(-(-g_RT[40] - g_RT[102] + g_RT[107])) * (refCinv); - // reaction 971: IC3H7 + NEOC5H11 => IC8H18 - k_f = 359000000 * exp((-0.75) * logT); - qf[971] *= k_f; - qr[971] *= k_f * exp(-(g_RT[40] + g_RT[102] - g_RT[107])) * (refC); - // reaction 972: H + IC8H18 => AC8H17 + H2 - k_f = 0.7341 * exp((2.768) * logT - (4099.70617631105) * invT); - qf[972] *= k_f; - qr[972] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[107] - g_RT[108])); - // reaction 973: AC8H17 + H2 => H + IC8H18 - k_f = 5.1e-05 * exp((3.404) * logT - (5273.71065763346) * invT); - qf[973] *= k_f; - qr[973] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[107] + g_RT[108])); - // reaction 974: H + IC8H18 => BC8H17 + H2 - k_f = 0.5736 * exp((2.491) * logT - (2075.26552977866) * invT); - qf[974] *= k_f; - qr[974] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[107] - g_RT[109])); - // reaction 975: BC8H17 + H2 => H + IC8H18 - k_f = 6.942e-06 * exp((3.488) * logT - (4505.80202561546) * invT); - qf[975] *= k_f; - qr[975] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[107] + g_RT[109])); - // reaction 976: H + IC8H18 => CC8H17 + H2 - k_f = 0.602 * exp((2.4) * logT - (1299.80864777359) * invT); - qf[976] *= k_f; - qr[976] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[107] - g_RT[110])); - // reaction 977: CC8H17 + H2 => H + IC8H18 - k_f = 2.097e-06 * exp((3.617) * logT - (5389.45049076855) * invT); - qf[977] *= k_f; - qr[977] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[107] + g_RT[110])); - // reaction 978: H + IC8H18 => DC8H17 + H2 - k_f = 0.188 * exp((2.75) * logT - (3160.20066125364) * invT); - qf[978] *= k_f; - qr[978] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[107] - g_RT[111])); - // reaction 979: DC8H17 + H2 => H + IC8H18 - k_f = 3.911e-05 * exp((3.386) * logT - (4738.79134188304) * invT); - qf[979] *= k_f; - qr[979] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[107] + g_RT[111])); - // reaction 980: IC8H18 + O => AC8H17 + OH - k_f = 0.00855 * exp((3.05) * logT - (1571.54564730814) * invT); - qf[980] *= k_f; - qr[980] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[107] - g_RT[108])); - // reaction 981: AC8H17 + OH => IC8H18 + O - k_f = 3.118e-07 * exp((3.666) * logT - (2037.02106317751) * invT); - qf[981] *= k_f; - qr[981] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[107] + g_RT[108])); - // reaction 982: IC8H18 + O => BC8H17 + OH - k_f = 0.0477 * exp((2.71) * logT - (1059.77429818474) * invT); - qf[982] *= k_f; - qr[982] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[107] - g_RT[109])); - // reaction 983: BC8H17 + OH => IC8H18 + O - k_f = 3.03e-07 * exp((3.687) * logT - (2779.76886190527) * invT); - qf[983] *= k_f; - qr[983] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[107] + g_RT[109])); - // reaction 984: IC8H18 + O => CC8H17 + OH - k_f = 0.383 * exp((2.41) * logT - (573.66699901738) * invT); - qf[984] *= k_f; - qr[984] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[107] - g_RT[110])); - // reaction 985: CC8H17 + OH => IC8H18 + O - k_f = 7.003e-07 * exp((3.607) * logT - (3954.27655989349) * invT); - qf[985] *= k_f; - qr[985] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[107] + g_RT[110])); - // reaction 986: IC8H18 + O => DC8H17 + OH - k_f = 0.2853 * exp((2.5) * logT - (1834.2247468582) * invT); - qf[986] *= k_f; - qr[986] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[107] - g_RT[111])); - // reaction 987: DC8H17 + OH => IC8H18 + O - k_f = 3.116e-05 * exp((3.116) * logT - (2702.27349537134) * invT); - qf[987] *= k_f; - qr[987] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[107] + g_RT[111])); - // reaction 988: IC8H18 + OH <=> AC8H17 + H2O - k_f = 26.3 * exp((1.8) * logT - (720.103048766554) * invT); - qf[988] *= k_f; - qr[988] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[107] - g_RT[108])); - // reaction 989: IC8H18 + OH => BC8H17 + H2O - k_f = 0.9 * exp((2) * logT - (-570.144482356747) * invT); - qf[989] *= k_f; - qr[989] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[107] - g_RT[109])); - // reaction 990: BC8H17 + H2O => IC8H18 + OH - k_f = 0.0001159 * exp((2.891) * logT - (9354.79781730974) * invT); - qf[990] *= k_f; - qr[990] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[107] + g_RT[109])); - // reaction 991: IC8H18 + OH => CC8H17 + H2O - k_f = 1.7 * exp((1.9) * logT - (-729.664165416844) * invT); - qf[991] *= k_f; - qr[991] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[107] - g_RT[110])); - // reaction 992: CC8H17 + H2O => IC8H18 + OH - k_f = 6.301e-05 * exp((3.011) * logT - (10854.3834814078) * invT); - qf[992] *= k_f; - qr[992] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[107] + g_RT[110])); - // reaction 993: IC8H18 + OH => DC8H17 + H2O - k_f = 17.8 * exp((1.8) * logT - (720.103048766554) * invT); - qf[993] *= k_f; - qr[993] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[107] - g_RT[111])); - // reaction 994: DC8H17 + H2O => IC8H18 + OH - k_f = 0.0394 * exp((2.33) * logT - (9792.59631655985) * invT); - qf[994] *= k_f; - qr[994] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[107] + g_RT[111])); - // reaction 995: CH3 + IC8H18 => AC8H17 + CH4 - k_f = 4.257e-20 * exp((8.06) * logT - (2090.36202975281) * invT); - qf[995] *= k_f; - qr[995] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[107] - g_RT[108])); - // reaction 996: AC8H17 + CH4 => CH3 + IC8H18 - k_f = 2.699e-21 * exp((8.25) * logT - (4041.3330430777) * invT); - qf[996] *= k_f; - qr[996] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[107] + g_RT[108])); - // reaction 997: CH3 + IC8H18 => BC8H17 + CH4 - k_f = 0.02705 * exp((2.26) * logT - (3666.93984371899) * invT); - qf[997] *= k_f; - qr[997] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[107] - g_RT[109])); - // reaction 998: BC8H17 + CH4 => CH3 + IC8H18 - k_f = 0.0002988 * exp((2.811) * logT - (6873.93965489247) * invT); - qf[998] *= k_f; - qr[998] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[107] + g_RT[109])); - // reaction 999: CH3 + IC8H18 => CC8H17 + CH4 - k_f = 6.01e-16 * exp((6.36) * logT - (449.372482563615) * invT); - qf[999] *= k_f; - qr[999] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[107] - g_RT[110])); - // reaction 1000: CC8H17 + CH4 => CH3 + IC8H18 - k_f = 1.911e-18 * exp((7.131) * logT - (5313.96799089784) * invT); - qf[1000] *= k_f; - qr[1000] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[107] + g_RT[110])); - // reaction 1001: CH3 + IC8H18 => CH4 + DC8H17 - k_f = 1.47e-07 * exp((3.87) * logT - (3425.89906079853) * invT); - qf[1001] *= k_f; - qr[1001] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[107] - g_RT[111])); - // reaction 1002: CH4 + DC8H17 => CH3 + IC8H18 - k_f = 2.791e-08 * exp((4.06) * logT - (5776.92732343818) * invT); - qf[1002] *= k_f; - qr[1002] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[107] + g_RT[111])); - // reaction 1003: HO2 + IC8H18 <=> AC8H17 + H2O2 - k_f = 6.12e-05 * exp((3.59) * logT - (8635.19798520899) * invT); - qf[1003] *= k_f; - qr[1003] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[108])); - // reaction 1004: HO2 + IC8H18 <=> BC8H17 + H2O2 - k_f = 6.32e-05 * exp((3.37) * logT - (6904.13265484075) * invT); - qf[1004] *= k_f; - qr[1004] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[109])); - // reaction 1005: HO2 + IC8H18 <=> CC8H17 + H2O2 - k_f = 0.0004332 * exp((3.01) * logT - (6083.88948957906) * invT); - qf[1005] *= k_f; - qr[1005] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[110])); - // reaction 1006: HO2 + IC8H18 <=> DC8H17 + H2O2 - k_f = 4.08e-05 * exp((3.59) * logT - (8635.19798520899) * invT); - qf[1006] *= k_f; - qr[1006] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[111])); - // reaction 1007: IC8H18 + O2 => AC8H17 + HO2 - k_f = 63000000 * exp(-(25543.2779562476) * invT); - qf[1007] *= k_f; - qr[1007] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[107] - g_RT[108])); - // reaction 1008: AC8H17 + HO2 => IC8H18 + O2 - k_f = 22960 * exp((0.288) * logT - (-801.120931961114) * invT); - qf[1008] *= k_f; - qr[1008] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[107] + g_RT[108])); - // reaction 1009: IC8H18 + O2 => BC8H17 + HO2 - k_f = 14000000 * exp(-(24260.0754584455) * invT); - qf[1009] *= k_f; - qr[1009] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[107] - g_RT[109])); - // reaction 1010: BC8H17 + HO2 => IC8H18 + O2 - k_f = 888.9 * exp((0.649) * logT - (-829.804281911983) * invT); - qf[1010] *= k_f; - qr[1010] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[107] + g_RT[109])); - // reaction 1011: IC8H18 + O2 => CC8H17 + HO2 - k_f = 7000000 * exp(-(23178.1596269654) * invT); - qf[1011] *= k_f; - qr[1011] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[107] - g_RT[110])); - // reaction 1012: CC8H17 + HO2 => IC8H18 + O2 - k_f = 127.9 * exp((0.869) * logT - (-251.105116236555) * invT); - qf[1012] *= k_f; - qr[1012] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[107] + g_RT[110])); - // reaction 1013: IC8H18 + O2 => DC8H17 + HO2 - k_f = 42000000 * exp(-(25543.2779562476) * invT); - qf[1013] *= k_f; - qr[1013] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[107] - g_RT[111])); - // reaction 1014: DC8H17 + HO2 => IC8H18 + O2 - k_f = 45840 * exp((0.288) * logT - (-398.547599317338) * invT); - qf[1014] *= k_f; - qr[1014] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[107] + g_RT[111])); - // reaction 1015: C2H5 + IC8H18 => AC8H17 + C2H6 - k_f = 150000 * exp(-(6743.10332178324) * invT); - qf[1015] *= k_f; - qr[1015] *= k_f * exp(-(-g_RT[23] + g_RT[24] + g_RT[107] - g_RT[108])); - // reaction 1016: AC8H17 + C2H6 => C2H5 + IC8H18 - k_f = 320000 * exp(-(6189.56498939805) * invT); - qf[1016] *= k_f; - qr[1016] *= k_f * exp(-(g_RT[23] - g_RT[24] - g_RT[107] + g_RT[108])); - // reaction 1017: C2H5 + IC8H18 => BC8H17 + C2H6 - k_f = 50000 * exp(-(5233.45332436908) * invT); - qf[1017] *= k_f; - qr[1017] *= k_f * exp(-(-g_RT[23] + g_RT[24] + g_RT[107] - g_RT[109])); - // reaction 1018: BC8H17 + C2H6 => C2H5 + IC8H18 - k_f = 100000 * exp(-(6491.49498888088) * invT); - qf[1018] *= k_f; - qr[1018] *= k_f * exp(-(g_RT[23] - g_RT[24] - g_RT[107] + g_RT[109])); - // reaction 1019: C2H5 + IC8H18 => C2H6 + CC8H17 - k_f = 100000 * exp(-(3975.41165985729) * invT); - qf[1019] *= k_f; - qr[1019] *= k_f * exp(-(-g_RT[23] + g_RT[24] + g_RT[107] - g_RT[110])); - // reaction 1020: C2H6 + CC8H17 => C2H5 + IC8H18 - k_f = 300000 * exp(-(10567.5499818991) * invT); - qf[1020] *= k_f; - qr[1020] *= k_f * exp(-(g_RT[23] - g_RT[24] - g_RT[107] + g_RT[110])); - // reaction 1021: C2H5 + IC8H18 => C2H6 + DC8H17 - k_f = 100000 * exp(-(6743.10332178324) * invT); - qf[1021] *= k_f; - qr[1021] *= k_f * exp(-(-g_RT[23] + g_RT[24] + g_RT[107] - g_RT[111])); - // reaction 1022: C2H6 + DC8H17 => C2H5 + IC8H18 - k_f = 320000 * exp(-(6189.56498939805) * invT); - qf[1022] *= k_f; - qr[1022] *= k_f * exp(-(g_RT[23] - g_RT[24] - g_RT[107] + g_RT[111])); - // reaction 1023: C2H3 + IC8H18 => AC8H17 + C2H4 - k_f = 1500000 * exp(-(9057.89998448495) * invT); - qf[1023] *= k_f; - qr[1023] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[107] - g_RT[108])); - // reaction 1024: AC8H17 + C2H4 => C2H3 + IC8H18 - k_f = 2570000 * exp(-(12781.7033114399) * invT); - qf[1024] *= k_f; - qr[1024] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[107] + g_RT[108])); - // reaction 1025: C2H3 + IC8H18 => BC8H17 + C2H4 - k_f = 400000 * exp(-(8454.03998551929) * invT); - qf[1025] *= k_f; - qr[1025] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[107] - g_RT[109])); - // reaction 1026: BC8H17 + C2H4 => C2H3 + IC8H18 - k_f = 2000000 * exp(-(12177.8433124742) * invT); - qf[1026] *= k_f; - qr[1026] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[107] + g_RT[109])); - // reaction 1027: C2H3 + IC8H18 => C2H4 + CC8H17 - k_f = 200000 * exp(-(7195.99832100749) * invT); - qf[1027] *= k_f; - qr[1027] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[107] - g_RT[110])); - // reaction 1028: C2H4 + CC8H17 => C2H3 + IC8H18 - k_f = 2500000 * exp(-(11573.9833135086) * invT); - qf[1028] *= k_f; - qr[1028] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[107] + g_RT[110])); - // reaction 1029: C2H3 + IC8H18 => C2H4 + DC8H17 - k_f = 1000000 * exp(-(9057.89998448495) * invT); - qf[1029] *= k_f; - qr[1029] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[107] - g_RT[111])); - // reaction 1030: C2H4 + DC8H17 => C2H3 + IC8H18 - k_f = 2570000 * exp(-(12781.7033114399) * invT); - qf[1030] *= k_f; - qr[1030] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[107] + g_RT[111])); - // reaction 1031: CH3 + XC7H14 => AC8H17 - k_f = 0.0013 * exp((2.5) * logT - (4287.40599265621) * invT); - qf[1031] *= k_f; - qr[1031] *= k_f * exp(-(g_RT[20] + g_RT[93] - g_RT[108])) * (refC); - // reaction 1032: AC8H17 => CH3 + XC7H14 - k_f = 12540000000000 * exp((0.3) * logT - (14251.0959755897) * invT); - qf[1032] *= k_f; - qr[1032] *= k_f * exp(-(-g_RT[20] - g_RT[93] + g_RT[108])) * (refCinv); - // reaction 1033: IC4H8 + IC4H9 => AC8H17 - k_f = 0.000609 * exp((2.48) * logT - (4287.40599265621) * invT); - qf[1033] *= k_f; - qr[1033] *= k_f * exp(-(g_RT[56] + g_RT[58] - g_RT[108])) * (refC); - // reaction 1034: AC8H17 => IC4H8 + IC4H9 - k_f = 245800000000000 * exp((-0.14) * logT - (13476.1423102504) * invT); - qf[1034] *= k_f; - qr[1034] *= k_f * exp(-(-g_RT[56] - g_RT[58] + g_RT[108])) * (refCinv); - // reaction 1035: CH3 + YC7H14 => BC8H17 - k_f = 0.0013 * exp((2.5) * logT - (4287.40599265621) * invT); - qf[1035] *= k_f; - qr[1035] *= k_f * exp(-(g_RT[20] + g_RT[94] - g_RT[109])) * (refC); - // reaction 1036: BC8H17 => CH3 + YC7H14 - k_f = 4702000000000 * exp((0.48) * logT - (14195.7421423511) * invT); - qf[1036] *= k_f; - qr[1036] *= k_f * exp(-(-g_RT[20] - g_RT[94] + g_RT[109])) * (refCinv); - // reaction 1037: IC4H8 + TC4H9 => CC8H17 - k_f = 0.000609 * exp((2.48) * logT - (3084.71816138293) * invT); - qf[1037] *= k_f; - qr[1037] *= k_f * exp(-(g_RT[57] + g_RT[58] - g_RT[110])) * (refC); - // reaction 1038: CC8H17 => IC4H8 + TC4H9 - k_f = 624500000000000 * exp((-0.14) * logT - (13028.2794776842) * invT); - qf[1038] *= k_f; - qr[1038] *= k_f * exp(-(-g_RT[57] - g_RT[58] + g_RT[110])) * (refCinv); - // reaction 1039: C3H6 + NEOC5H11 => DC8H17 - k_f = 0.0004 * exp((2.5) * logT - (4287.40599265621) * invT); - qf[1039] *= k_f; - qr[1039] *= k_f * exp(-(g_RT[41] + g_RT[102] - g_RT[111])) * (refC); - // reaction 1040: DC8H17 => C3H6 + NEOC5H11 - k_f = 373400000 * exp((1.57) * logT - (13596.9143100435) * invT); - qf[1040] *= k_f; - qr[1040] *= k_f * exp(-(-g_RT[41] - g_RT[102] + g_RT[111])) * (refCinv); - // reaction 1041: BC8H17 => H + IC8H16 - k_f = 1843000000000 * exp((0.376) * logT - (17733.3553029583) * invT); - qf[1041] *= k_f; - qr[1041] *= k_f * exp(-(-g_RT[0] + g_RT[109] - g_RT[112])) * (refCinv); - // reaction 1042: H + IC8H16 => BC8H17 - k_f = 625000 * exp((0.5) * logT - (1318.42766440837) * invT); - qf[1042] *= k_f; - qr[1042] *= k_f * exp(-(g_RT[0] - g_RT[109] + g_RT[112])) * (refC); - // reaction 1043: CC8H17 => H + IC8H16 - k_f = 899500000000 * exp((0.596) * logT - (18694.4991346453) * invT); - qf[1043] *= k_f; - qr[1043] *= k_f * exp(-(-g_RT[0] + g_RT[110] - g_RT[112])) * (refCinv); - // reaction 1044: H + IC8H16 => CC8H17 - k_f = 1060000 * exp((0.5) * logT - (618.956498939805) * invT); - qf[1044] *= k_f; - qr[1044] *= k_f * exp(-(g_RT[0] - g_RT[110] + g_RT[112])) * (refC); - // reaction 1045: CC8H17 => H + JC8H16 - k_f = 421300000000 * exp((0.777) * logT - (18463.0194683752) * invT); - qf[1045] *= k_f; - qr[1045] *= k_f * exp(-(-g_RT[0] + g_RT[110] - g_RT[113])) * (refCinv); - // reaction 1046: H + JC8H16 => CC8H17 - k_f = 1060000 * exp((0.5) * logT - (618.956498939805) * invT); - qf[1046] *= k_f; - qr[1046] *= k_f * exp(-(g_RT[0] - g_RT[110] + g_RT[113])) * (refC); - // reaction 1047: CC8H17 + O2 => HO2 + IC8H16 - k_f = 3e-25 * exp(-(2516.0833290236) * invT); - qf[1047] *= k_f; - qr[1047] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[110] - g_RT[112])); - // reaction 1048: HO2 + IC8H16 => CC8H17 + O2 - k_f = 2e-25 * exp(-(8806.29165158259) * invT); - qf[1048] *= k_f; - qr[1048] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[110] + g_RT[112])); - // reaction 1049: CC8H17 + O2 => HO2 + JC8H16 - k_f = 1.5e-25 * exp(-(2012.86666321888) * invT); - qf[1049] *= k_f; - qr[1049] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[110] - g_RT[113])); - // reaction 1050: HO2 + JC8H16 => CC8H17 + O2 - k_f = 2e-25 * exp(-(8806.29165158259) * invT); - qf[1050] *= k_f; - qr[1050] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[110] + g_RT[113])); - // reaction 1051: DC8H17 => H + JC8H16 - k_f = 14840000000000 * exp((0.196) * logT - (16651.4394714782) * invT); - qf[1051] *= k_f; - qr[1051] *= k_f * exp(-(-g_RT[0] + g_RT[111] - g_RT[113])) * (refCinv); - // reaction 1052: H + JC8H16 => DC8H17 - k_f = 625000 * exp((0.5) * logT - (1318.42766440837) * invT); - qf[1052] *= k_f; - qr[1052] *= k_f * exp(-(g_RT[0] - g_RT[111] + g_RT[113])) * (refC); - // reaction 1053: AC8H17 => DC8H17 - k_f = 139000000000 * exp(-(7749.53665339268) * invT); - qf[1053] *= k_f; - qr[1053] *= k_f * exp(-(g_RT[108] - g_RT[111])); - // reaction 1054: DC8H17 => AC8H17 - k_f = 416300000000 * exp(-(8152.10998603646) * invT); - qf[1054] *= k_f; - qr[1054] *= k_f * exp(-(-g_RT[108] + g_RT[111])); - // reaction 1055: AC8H17 => CC8H17 - k_f = 370800000000 * exp(-(10265.6199824163) * invT); - qf[1055] *= k_f; - qr[1055] *= k_f * exp(-(g_RT[108] - g_RT[110])); - // reaction 1056: CC8H17 => AC8H17 - k_f = 18590000000 * exp((0.581) * logT - (13179.2444774256) * invT); - qf[1056] *= k_f; - qr[1056] *= k_f * exp(-(-g_RT[108] + g_RT[110])); - // reaction 1057: DC8H17 + O2 => HO2 + JC8H16 - k_f = 2e-24 * exp(-(2516.0833290236) * invT); - qf[1057] *= k_f; - qr[1057] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[111] - g_RT[113])); - // reaction 1058: HO2 + JC8H16 => DC8H17 + O2 - k_f = 2e-25 * exp(-(8806.29165158259) * invT); - qf[1058] *= k_f; - qr[1058] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[111] + g_RT[113])); - // reaction 1059: IC8H16 + OH => CH3COCH3 + NEOC5H11 - k_f = 100000 * exp(-(-2012.86666321888) * invT); - qf[1059] *= k_f; - qr[1059] *= k_f * exp(-(g_RT[4] - g_RT[35] - g_RT[102] + g_RT[112])); - // reaction 1060: CH3O2 + IC8H18 <=> AC8H17 + CH3O2H - k_f = 2.079e-06 * exp((3.97) * logT - (9198.80065091028) * invT); - qf[1060] *= k_f; - qr[1060] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[108])); - // reaction 1061: CH3O2 + IC8H18 <=> BC8H17 + CH3O2H - k_f = 1.0165e-05 * exp((3.58) * logT - (7452.6388205679) * invT); - qf[1061] *= k_f; - qr[1061] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[109])); - // reaction 1062: CH3O2 + IC8H18 <=> CC8H17 + CH3O2H - k_f = 0.0001366 * exp((3.12) * logT - (6637.42782196425) * invT); - qf[1062] *= k_f; - qr[1062] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[110])); - // reaction 1063: CH3O2 + IC8H18 <=> CH3O2H + DC8H17 - k_f = 1.386e-06 * exp((3.97) * logT - (9198.80065091028) * invT); - qf[1063] *= k_f; - qr[1063] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[111])); - // reaction 1064: CC8H17O2 + IC8H18 => AC8H17 + CC8H17O2H - k_f = 18140000 * exp(-(10280.7164823904) * invT); - qf[1064] *= k_f; - qr[1064] *= k_f * exp(-(g_RT[107] - g_RT[108] + g_RT[116] - g_RT[118])); - // reaction 1065: AC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 - k_f = 14400 * exp(-(7548.2499870708) * invT); - qf[1065] *= k_f; - qr[1065] *= k_f * exp(-(-g_RT[107] + g_RT[108] - g_RT[116] + g_RT[118])); - // reaction 1066: CC8H17O2 + IC8H18 => BC8H17 + CC8H17O2H - k_f = 4032000 * exp(-(8906.93498474354) * invT); - qf[1066] *= k_f; - qr[1066] *= k_f * exp(-(g_RT[107] - g_RT[109] + g_RT[116] - g_RT[118])); - // reaction 1067: BC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 - k_f = 14400 * exp(-(7548.2499870708) * invT); - qf[1067] *= k_f; - qr[1067] *= k_f * exp(-(-g_RT[107] + g_RT[109] - g_RT[116] + g_RT[118])); - // reaction 1068: CC8H17O2 + IC8H18 => CC8H17 + CC8H17O2H - k_f = 2000000 * exp(-(8051.46665287552) * invT); - qf[1068] *= k_f; - qr[1068] *= k_f * exp(-(g_RT[107] - g_RT[110] + g_RT[116] - g_RT[118])); - // reaction 1069: CC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 - k_f = 14400 * exp(-(7548.2499870708) * invT); - qf[1069] *= k_f; - qr[1069] *= k_f * exp(-(-g_RT[107] + g_RT[110] - g_RT[116] + g_RT[118])); - // reaction 1070: CC8H17O2 + IC8H18 => CC8H17O2H + DC8H17 - k_f = 12100000 * exp(-(10280.7164823904) * invT); - qf[1070] *= k_f; - qr[1070] *= k_f * exp(-(g_RT[107] - g_RT[111] + g_RT[116] - g_RT[118])); - // reaction 1071: CC8H17O2H + DC8H17 => CC8H17O2 + IC8H18 - k_f = 14400 * exp(-(7548.2499870708) * invT); - qf[1071] *= k_f; - qr[1071] *= k_f * exp(-(-g_RT[107] + g_RT[111] - g_RT[116] + g_RT[118])); - // reaction 1072: IC8H18 + O2CHO => AC8H17 + HO2CHO - k_f = 25200000 * exp(-(10285.7486490485) * invT); - qf[1072] *= k_f; - qr[1072] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[107] - g_RT[108])); - // reaction 1073: AC8H17 + HO2CHO => IC8H18 + O2CHO - k_f = 0.0005581 * exp((2.3) * logT - (1540.84943069405) * invT); - qf[1073] *= k_f; - qr[1073] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[107] + g_RT[108])); - // reaction 1074: IC8H18 + O2CHO => BC8H17 + HO2CHO - k_f = 5600000 * exp(-(8901.90281808549) * invT); - qf[1074] *= k_f; - qr[1074] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[107] - g_RT[109])); - // reaction 1075: BC8H17 + HO2CHO => IC8H18 + O2CHO - k_f = 2.16e-05 * exp((2.66) * logT - (1412.02596424804) * invT); - qf[1075] *= k_f; - qr[1075] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[107] + g_RT[109])); - // reaction 1076: IC8H18 + O2CHO => CC8H17 + HO2CHO - k_f = 2800000 * exp(-(8056.49881953356) * invT); - qf[1076] *= k_f; - qr[1076] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[107] - g_RT[110])); - // reaction 1077: CC8H17 + HO2CHO => IC8H18 + O2CHO - k_f = 3.109e-06 * exp((2.88) * logT - (2331.40281267327) * invT); - qf[1077] *= k_f; - qr[1077] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[107] + g_RT[110])); - // reaction 1078: IC8H18 + O2CHO => DC8H17 + HO2CHO - k_f = 16800000 * exp(-(10285.7486490485) * invT); - qf[1078] *= k_f; - qr[1078] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[107] - g_RT[111])); - // reaction 1079: DC8H17 + HO2CHO => IC8H18 + O2CHO - k_f = 0.001114 * exp((2.3) * logT - (1943.42276333783) * invT); - qf[1079] *= k_f; - qr[1079] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[107] + g_RT[111])); - // reaction 1080: IC4H6OH + IC8H18 => AC8H17 + IC4H7OH - k_f = 0.000705 * exp((3.3) * logT - (9983.81864956564) * invT); - qf[1080] *= k_f; - qr[1080] *= k_f * exp(-(-g_RT[70] + g_RT[71] + g_RT[107] - g_RT[108])); - // reaction 1081: AC8H17 + IC4H7OH => IC4H6OH + IC8H18 - k_f = 2.768e-07 * exp((3.903) * logT - (3283.9919610416) * invT); - qf[1081] *= k_f; - qr[1081] *= k_f * exp(-(g_RT[70] - g_RT[71] - g_RT[107] + g_RT[108])); - // reaction 1082: IC4H6OH + IC8H18 => BC8H17 + IC4H7OH - k_f = 0.0001568 * exp((3.3) * logT - (9143.44681767176) * invT); - qf[1082] *= k_f; - qr[1082] *= k_f * exp(-(-g_RT[70] + g_RT[71] + g_RT[107] - g_RT[109])); - // reaction 1083: BC8H17 + IC4H7OH => IC4H6OH + IC8H18 - k_f = 1.072e-08 * exp((4.264) * logT - (3698.64249366469) * invT); - qf[1083] *= k_f; - qr[1083] *= k_f * exp(-(g_RT[70] - g_RT[71] - g_RT[107] + g_RT[109])); - // reaction 1084: IC4H6OH + IC8H18 => CC8H17 + IC4H7OH - k_f = 8.44e-05 * exp((3.3) * logT - (8640.23015186704) * invT); - qf[1084] *= k_f; - qr[1084] *= k_f * exp(-(-g_RT[70] + g_RT[71] + g_RT[107] - g_RT[110])); - // reaction 1085: CC8H17 + IC4H7OH => IC4H6OH + IC8H18 - k_f = 1.661e-09 * exp((4.484) * logT - (4855.03439168394) * invT); - qf[1085] *= k_f; - qr[1085] *= k_f * exp(-(g_RT[70] - g_RT[71] - g_RT[107] + g_RT[110])); - // reaction 1086: IC4H6OH + IC8H18 => DC8H17 + IC4H7OH - k_f = 0.00047 * exp((3.3) * logT - (9983.81864956564) * invT); - qf[1086] *= k_f; - qr[1086] *= k_f * exp(-(-g_RT[70] + g_RT[71] + g_RT[107] - g_RT[111])); - // reaction 1087: DC8H17 + IC4H7OH => IC4H6OH + IC8H18 - k_f = 5.526e-07 * exp((3.903) * logT - (3686.56529368538) * invT); - qf[1087] *= k_f; - qr[1087] *= k_f * exp(-(g_RT[70] - g_RT[71] - g_RT[107] + g_RT[111])); - // reaction 1088: AC8H17O2 => AC8H17 + O2 - k_f = 3.465e+20 * exp((-1.653) * logT - (17974.8993025446) * invT); - qf[1088] *= k_f; - qr[1088] *= k_f * exp(-(-g_RT[3] - g_RT[108] + g_RT[114])) * (refCinv); - // reaction 1089: AC8H17 + O2 => AC8H17O2 - k_f = 4520000; - qf[1089] *= k_f; - qr[1089] *= k_f * exp(-(g_RT[3] + g_RT[108] - g_RT[114])) * (refC); - // reaction 1090: BC8H17O2 => BC8H17 + O2 - k_f = 1.046e+23 * exp((-2.323) * logT - (19544.9352998553) * invT); - qf[1090] *= k_f; - qr[1090] *= k_f * exp(-(-g_RT[3] - g_RT[109] + g_RT[115])) * (refCinv); - // reaction 1091: BC8H17 + O2 => BC8H17O2 - k_f = 7540000; - qf[1091] *= k_f; - qr[1091] *= k_f * exp(-(g_RT[3] + g_RT[109] - g_RT[115])) * (refC); - // reaction 1092: CC8H17O2 => CC8H17 + O2 - k_f = 3.62e+24 * exp((-2.56) * logT - (18120.832135628) * invT); - qf[1092] *= k_f; - qr[1092] *= k_f * exp(-(-g_RT[3] - g_RT[110] + g_RT[116])) * (refCinv); - // reaction 1093: CC8H17 + O2 => CC8H17O2 - k_f = 14100000; - qf[1093] *= k_f; - qr[1093] *= k_f * exp(-(g_RT[3] + g_RT[110] - g_RT[116])) * (refC); - // reaction 1094: DC8H17O2 => DC8H17 + O2 - k_f = 3.465e+20 * exp((-1.653) * logT - (17572.3259699008) * invT); - qf[1094] *= k_f; - qr[1094] *= k_f * exp(-(-g_RT[3] - g_RT[111] + g_RT[117])) * (refCinv); - // reaction 1095: DC8H17 + O2 => DC8H17O2 - k_f = 4520000; - qf[1095] *= k_f; - qr[1095] *= k_f * exp(-(g_RT[3] + g_RT[111] - g_RT[117])) * (refC); - // reaction 1096: CC8H17 + CC8H17O2 => 2 CC8H17O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[1096] *= k_f; - qr[1096] *= k_f * exp(-(g_RT[110] + g_RT[116] - 2.000000 * g_RT[119])); - // reaction 1097: 2 CC8H17O => CC8H17 + CC8H17O2 - k_f = 97970000000 * exp((-1.078) * logT - (15735.5851397136) * invT); - qf[1097] *= k_f; - qr[1097] *= k_f * exp(-(-g_RT[110] - g_RT[116] + 2.000000 * g_RT[119])); - // reaction 1098: CC8H17 + HO2 => CC8H17O + OH - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[1098] *= k_f; - qr[1098] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[110] - g_RT[119])); - // reaction 1099: CC8H17O + OH => CC8H17 + HO2 - k_f = 4906000000000 * exp((-1.423) * logT - (13576.7856434113) * invT); - qf[1099] *= k_f; - qr[1099] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[110] + g_RT[119])); - // reaction 1100: CC8H17 + CH3O2 => CC8H17O + CH3O - k_f = 7000000 * exp(-(-503.21666580472) * invT); - qf[1100] *= k_f; - qr[1100] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[110] - g_RT[119])); - // reaction 1101: CC8H17O + CH3O => CC8H17 + CH3O2 - k_f = 306900000000 * exp((-1.124) * logT - (15710.4243064233) * invT); - qf[1101] *= k_f; - qr[1101] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[110] + g_RT[119])); - // reaction 1102: CC8H17O2 + HO2 => CC8H17O2H + O2 - k_f = 17500 * exp(-(-1648.03458051046) * invT); - qf[1102] *= k_f; - qr[1102] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[116] - g_RT[118])); - // reaction 1103: CC8H17O2H + O2 => CC8H17O2 + HO2 - k_f = 37520000 * exp((-0.792) * logT - (16913.1121376966) * invT); - qf[1103] *= k_f; - qr[1103] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[116] + g_RT[118])); - // reaction 1104: CC8H17O2 + H2O2 => CC8H17O2H + HO2 - k_f = 2400000 * exp(-(5032.1666580472) * invT); - qf[1104] *= k_f; - qr[1104] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[116] - g_RT[118])); - // reaction 1105: CC8H17O2H + HO2 => CC8H17O2 + H2O2 - k_f = 2400000 * exp(-(5032.1666580472) * invT); - qf[1105] *= k_f; - qr[1105] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[116] + g_RT[118])); - // reaction 1106: CC8H17O2 + CH3O2 => CC8H17O + CH3O + O2 - k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - qf[1106] *= k_f; - qr[1106] *= k_f * - exp(-(-g_RT[3] - g_RT[16] + g_RT[18] + g_RT[116] - g_RT[119])) * - (refCinv); - // reaction 1107: 2 CC8H17O2 => 2 CC8H17O + O2 - k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - qf[1107] *= k_f; - qr[1107] *= k_f * - exp(-(-g_RT[3] + 2.000000 * g_RT[116] - 2.000000 * g_RT[119])) * - (refCinv); - // reaction 1108: CC8H17O2H => CC8H17O + OH - k_f = 1e+16 * exp(-(19625.4499663841) * invT); - qf[1108] *= k_f; - qr[1108] *= k_f * exp(-(-g_RT[4] + g_RT[118] - g_RT[119])) * (refCinv); - // reaction 1109: CC8H17O + OH => CC8H17O2H - k_f = 12.73 * exp((1.929) * logT - (-2980.04909489555) * invT); - qf[1109] *= k_f; - qr[1109] *= k_f * exp(-(g_RT[4] - g_RT[118] + g_RT[119])) * (refC); - // reaction 1110: CC8H17O => CH3COCH3 + NEOC5H11 - k_f = 1.206e+20 * exp((-1.671) * logT - (6209.69365603024) * invT); - qf[1110] *= k_f; - qr[1110] *= k_f * exp(-(-g_RT[35] - g_RT[102] + g_RT[119])) * (refCinv); - // reaction 1111: CH3COCH3 + NEOC5H11 => CC8H17O - k_f = 100000 * exp(-(5988.27832307616) * invT); - qf[1111] *= k_f; - qr[1111] *= k_f * exp(-(g_RT[35] + g_RT[102] - g_RT[119])) * (refC); - // reaction 1112: AC8H17O2 <=> AC8H16OOH-A - k_f = 75000000000 * exp(-(12077.1999793133) * invT); - qf[1112] *= k_f; - qr[1112] *= k_f * exp(-(g_RT[114] - g_RT[120])); - // reaction 1113: AC8H17O2 <=> AC8H16OOH-B - k_f = 25000000000 * exp(-(10290.7808157065) * invT); - qf[1113] *= k_f; - qr[1113] *= k_f * exp(-(g_RT[114] - g_RT[121])); - // reaction 1114: AC8H17O2 <=> AC8H16OOH-C - k_f = 1563000000 * exp(-(8378.55748564858) * invT); - qf[1114] *= k_f; - qr[1114] *= k_f * exp(-(g_RT[114] - g_RT[122])); - // reaction 1115: BC8H17O2 <=> BC8H16OOH-A - k_f = 112500000000 * exp(-(12077.1999793133) * invT); - qf[1115] *= k_f; - qr[1115] *= k_f * exp(-(g_RT[115] - g_RT[123])); - // reaction 1116: BC8H17O2 <=> BC8H16OOH-D - k_f = 75000000000 * exp(-(12077.1999793133) * invT); - qf[1116] *= k_f; - qr[1116] *= k_f * exp(-(g_RT[115] - g_RT[124])); - // reaction 1117: CC8H17O2 <=> CC8H16OOH-A - k_f = 14060000000 * exp(-(11045.6058144136) * invT); - qf[1117] *= k_f; - qr[1117] *= k_f * exp(-(g_RT[116] - g_RT[125])); - // reaction 1118: DC8H17O2 <=> DC8H16OOH-B - k_f = 25000000000 * exp(-(10290.7808157065) * invT); - qf[1118] *= k_f; - qr[1118] *= k_f * exp(-(g_RT[117] - g_RT[127])); - // reaction 1119: DC8H17O2 <=> DC8H16OOH-C - k_f = 100000000000 * exp(-(11926.2349795719) * invT); - qf[1119] *= k_f; - qr[1119] *= k_f * exp(-(g_RT[117] - g_RT[126])); - // reaction 1120: BC8H17O2 <=> HO2 + IC8H16 - k_f = 8.53e+35 * exp((-7.22) * logT - (20878.4594642378) * invT); - qf[1120] *= k_f; - qr[1120] *= k_f * exp(-(-g_RT[6] - g_RT[112] + g_RT[115])) * (refCinv); - // reaction 1121: CC8H17O2 <=> HO2 + IC8H16 - k_f = 1.0044e+39 * exp((-8.11) * logT - (21381.6761300425) * invT); - qf[1121] *= k_f; - qr[1121] *= k_f * exp(-(-g_RT[6] - g_RT[112] + g_RT[116])) * (refCinv); - // reaction 1122: CC8H17O2 <=> HO2 + JC8H16 - k_f = 2.015e+43 * exp((-9.41) * logT - (21884.8927958473) * invT); - qf[1122] *= k_f; - qr[1122] *= k_f * exp(-(-g_RT[6] - g_RT[113] + g_RT[116])) * (refCinv); - // reaction 1123: DC8H17O2 <=> HO2 + JC8H16 - k_f = 8.53e+35 * exp((-7.22) * logT - (20878.4594642378) * invT); - qf[1123] *= k_f; - qr[1123] *= k_f * exp(-(-g_RT[6] - g_RT[113] + g_RT[117])) * (refCinv); - // reaction 1124: AC8H16OOH-B => IC8ETERAB + OH - k_f = 300000000000 * exp(-(7170.83748771726) * invT); - qf[1124] *= k_f; - qr[1124] *= k_f * exp(-(-g_RT[4] + g_RT[121] - g_RT[128])) * (refCinv); - // reaction 1125: AC8H16OOH-C => IC8ETERAC + OH - k_f = 27375000000 * exp(-(3522.51666063304) * invT); - qf[1125] *= k_f; - qr[1125] *= k_f * exp(-(-g_RT[4] + g_RT[122] - g_RT[129])) * (refCinv); - // reaction 1126: BC8H16OOH-A => IC8ETERAB + OH - k_f = 300000000000 * exp(-(7170.83748771726) * invT); - qf[1126] *= k_f; - qr[1126] *= k_f * exp(-(-g_RT[4] + g_RT[123] - g_RT[128])) * (refCinv); - // reaction 1127: BC8H16OOH-D => IC8ETERBD + OH - k_f = 300000000000 * exp(-(7170.83748771726) * invT); - qf[1127] *= k_f; - qr[1127] *= k_f * exp(-(-g_RT[4] + g_RT[124] - g_RT[130])) * (refCinv); - // reaction 1128: CC8H16OOH-A => IC8ETERAC + OH - k_f = 27375000000 * exp(-(3522.51666063304) * invT); - qf[1128] *= k_f; - qr[1128] *= k_f * exp(-(-g_RT[4] + g_RT[125] - g_RT[129])) * (refCinv); - // reaction 1129: DC8H16OOH-B => IC8ETERBD + OH - k_f = 300000000000 * exp(-(7170.83748771726) * invT); - qf[1129] *= k_f; - qr[1129] *= k_f * exp(-(-g_RT[4] + g_RT[127] - g_RT[130])) * (refCinv); - // reaction 1130: DC8H16OOH-C => HO2 + JC8H16 - k_f = 1.883e+18 * exp((-1.821) * logT - (7528.12132043861) * invT); - qf[1130] *= k_f; - qr[1130] *= k_f * exp(-(-g_RT[6] - g_RT[113] + g_RT[126])) * (refCinv); - // reaction 1131: HO2 + JC8H16 => DC8H16OOH-C - k_f = 100000 * exp(-(4830.87999172531) * invT); - qf[1131] *= k_f; - qr[1131] *= k_f * exp(-(g_RT[6] + g_RT[113] - g_RT[126])) * (refC); - // reaction 1132: AC8H16OOH-A => CH2O + OH + XC7H14 - k_f = 9.087e+17 * exp((-1.26) * logT - (14381.9323086989) * invT); - qf[1132] *= k_f; - qr[1132] *= k_f * exp(-(-g_RT[4] - g_RT[10] - g_RT[93] + g_RT[120])) * - ((refCinv * refCinv)); - // reaction 1133: AC8H16OOH-B => CH2O + OH + YC7H14 - k_f = 1.252e+17 * exp((-1.08) * logT - (14195.7421423511) * invT); - qf[1133] *= k_f; - qr[1133] *= k_f * exp(-(-g_RT[4] - g_RT[10] - g_RT[94] + g_RT[121])) * - ((refCinv * refCinv)); - // reaction 1134: BC8H16OOH-A => IC3H7CHO + IC4H8 + OH - k_f = 3.118e+21 * exp((-2.43) * logT - (13249.6948106383) * invT); - qf[1134] *= k_f; - qr[1134] *= k_f * exp(-(-g_RT[4] - g_RT[58] - g_RT[66] + g_RT[123])) * - ((refCinv * refCinv)); - // reaction 1135: BC8H16OOH-D => C3H6 + OH + TC4H9CHO - k_f = 1.293e+21 * exp((-2.2) * logT - (16591.0534715816) * invT); - qf[1135] *= k_f; - qr[1135] *= k_f * exp(-(-g_RT[4] - g_RT[41] - g_RT[105] + g_RT[124])) * - ((refCinv * refCinv)); - // reaction 1136: AC8H16OOH-A => IC4H7OOH + TC4H9 - k_f = 1.513e+24 * exp((-3.08) * logT - (13506.3353101987) * invT); - qf[1136] *= k_f; - qr[1136] *= k_f * exp(-(-g_RT[57] - g_RT[76] + g_RT[120])) * (refCinv); - // reaction 1137: IC4H7OOH + TC4H9 => AC8H16OOH-A - k_f = 125000 * exp(-(6189.56498939805) * invT); - qf[1137] *= k_f; - qr[1137] *= k_f * exp(-(g_RT[57] + g_RT[76] - g_RT[120])) * (refC); - // reaction 1138: AC8H16OOH-BO2 => AC8H16OOH-B + O2 - k_f = 1.361e+23 * exp((-2.357) * logT - (18759.9173011999) * invT); - qf[1138] *= k_f; - qr[1138] *= k_f * exp(-(-g_RT[3] - g_RT[121] + g_RT[131])) * (refCinv); - // reaction 1139: AC8H16OOH-B + O2 => AC8H16OOH-BO2 - k_f = 7540000; - qf[1139] *= k_f; - qr[1139] *= k_f * exp(-(g_RT[3] + g_RT[121] - g_RT[131])) * (refC); - // reaction 1140: BC8H16OOH-AO2 => BC8H16OOH-A + O2 - k_f = 2.979e+20 * exp((-1.632) * logT - (17562.2616365847) * invT); - qf[1140] *= k_f; - qr[1140] *= k_f * exp(-(-g_RT[3] - g_RT[123] + g_RT[132])) * (refCinv); - // reaction 1141: BC8H16OOH-A + O2 => BC8H16OOH-AO2 - k_f = 4520000; - qf[1141] *= k_f; - qr[1141] *= k_f * exp(-(g_RT[3] + g_RT[123] - g_RT[132])) * (refC); - // reaction 1142: BC8H16OOH-DO2 => BC8H16OOH-D + O2 - k_f = 2.98e+20 * exp((-1.632) * logT - (17562.2616365847) * invT); - qf[1142] *= k_f; - qr[1142] *= k_f * exp(-(-g_RT[3] - g_RT[124] + g_RT[133])) * (refCinv); - // reaction 1143: BC8H16OOH-D + O2 => BC8H16OOH-DO2 - k_f = 4520000; - qf[1143] *= k_f; - qr[1143] *= k_f * exp(-(g_RT[3] + g_RT[124] - g_RT[133])) * (refC); - // reaction 1144: CC8H16OOH-AO2 => CC8H16OOH-A + O2 - k_f = 3.355e+20 * exp((-1.647) * logT - (17974.8993025446) * invT); - qf[1144] *= k_f; - qr[1144] *= k_f * exp(-(-g_RT[3] - g_RT[125] + g_RT[134])) * (refCinv); - // reaction 1145: CC8H16OOH-A + O2 => CC8H16OOH-AO2 - k_f = 4520000; - qf[1145] *= k_f; - qr[1145] *= k_f * exp(-(g_RT[3] + g_RT[125] - g_RT[134])) * (refC); - // reaction 1146: DC8H16OOH-BO2 => DC8H16OOH-B + O2 - k_f = 1.362e+23 * exp((-2.357) * logT - (19162.4906338437) * invT); - qf[1146] *= k_f; - qr[1146] *= k_f * exp(-(-g_RT[3] - g_RT[127] + g_RT[135])) * (refCinv); - // reaction 1147: DC8H16OOH-B + O2 => DC8H16OOH-BO2 - k_f = 7540000; - qf[1147] *= k_f; - qr[1147] *= k_f * exp(-(g_RT[3] + g_RT[127] - g_RT[135])) * (refC); - // reaction 1148: AC8H16OOH-BO2 <=> IC8KETAB + OH - k_f = 25000000000 * exp(-(10567.5499818991) * invT); - qf[1148] *= k_f; - qr[1148] *= k_f * exp(-(-g_RT[4] + g_RT[131] - g_RT[136])) * (refCinv); - // reaction 1149: BC8H16OOH-AO2 <=> IC8KETBA + OH - k_f = 12500000000 * exp(-(8781.13081829236) * invT); - qf[1149] *= k_f; - qr[1149] *= k_f * exp(-(-g_RT[4] + g_RT[132] - g_RT[137])) * (refCinv); - // reaction 1150: BC8H16OOH-DO2 <=> IC8KETBD + OH - k_f = 12500000000 * exp(-(8781.13081829236) * invT); - qf[1150] *= k_f; - qr[1150] *= k_f * exp(-(-g_RT[4] + g_RT[133] - g_RT[138])) * (refCinv); - // reaction 1151: DC8H16OOH-BO2 <=> IC8KETDB + OH - k_f = 25000000000 * exp(-(10567.5499818991) * invT); - qf[1151] *= k_f; - qr[1151] *= k_f * exp(-(-g_RT[4] + g_RT[135] - g_RT[139])) * (refCinv); - // reaction 1152: IC8ETERAB + OH => H2O + HCO + YC7H14 - k_f = 1250000; - qf[1152] *= k_f; - qr[1152] *= k_f * - exp(-(g_RT[4] - g_RT[5] - g_RT[11] - g_RT[94] + g_RT[128])) * - (refCinv); - // reaction 1153: IC8ETERAC + OH => H2O + IC4H8 + TC3H6CHO - k_f = 1250000; - qf[1153] *= k_f; - qr[1153] *= k_f * - exp(-(g_RT[4] - g_RT[5] - g_RT[58] - g_RT[67] + g_RT[129])) * - (refCinv); - // reaction 1154: IC8ETERAC + OH => CH2O + H2O + YC7H13-Y2 - k_f = 1250000; - qf[1154] *= k_f; - qr[1154] *= k_f * - exp(-(g_RT[4] - g_RT[5] - g_RT[10] - g_RT[96] + g_RT[129])) * - (refCinv); - // reaction 1155: IC8ETERBD + OH => C3H6 + H2O + TC4H9CO - k_f = 1250000; - qf[1155] *= k_f; - qr[1155] *= k_f * - exp(-(g_RT[4] - g_RT[5] - g_RT[41] - g_RT[106] + g_RT[130])) * - (refCinv); - // reaction 1156: HO2 + IC8ETERAB => H2O2 + HCO + YC7H14 - k_f = 2500000 * exp(-(8906.93498474354) * invT); - qf[1156] *= k_f; - qr[1156] *= k_f * - exp(-(g_RT[6] - g_RT[7] - g_RT[11] - g_RT[94] + g_RT[128])) * - (refCinv); - // reaction 1157: HO2 + IC8ETERAC => H2O2 + IC4H8 + TC3H6CHO - k_f = 2500000 * exp(-(8906.93498474354) * invT); - qf[1157] *= k_f; - qr[1157] *= k_f * - exp(-(g_RT[6] - g_RT[7] - g_RT[58] - g_RT[67] + g_RT[129])) * - (refCinv); - // reaction 1158: HO2 + IC8ETERAC => CH2O + H2O2 + YC7H13-Y2 - k_f = 2500000 * exp(-(8906.93498474354) * invT); - qf[1158] *= k_f; - qr[1158] *= k_f * - exp(-(g_RT[6] - g_RT[7] - g_RT[10] - g_RT[96] + g_RT[129])) * - (refCinv); - // reaction 1159: HO2 + IC8ETERBD => C3H6 + H2O2 + TC4H9CO - k_f = 2500000 * exp(-(8906.93498474354) * invT); - qf[1159] *= k_f; - qr[1159] *= k_f * - exp(-(g_RT[6] - g_RT[7] - g_RT[41] - g_RT[106] + g_RT[130])) * - (refCinv); - // reaction 1160: IC8KETAB => IC3H7CHO + OH + TC3H6CHO - k_f = 1e+16 * exp(-(19625.4499663841) * invT); - qf[1160] *= k_f; - qr[1160] *= k_f * exp(-(-g_RT[4] - g_RT[66] - g_RT[67] + g_RT[136])) * - ((refCinv * refCinv)); - // reaction 1161: IC8KETBA => CH2O + IC3H7COC3H6-T + OH - k_f = 1e+16 * exp(-(19625.4499663841) * invT); - qf[1161] *= k_f; - qr[1161] *= k_f * exp(-(-g_RT[4] - g_RT[10] + g_RT[137] - g_RT[140])) * - ((refCinv * refCinv)); - // reaction 1162: IC8KETBD => CH2O + OH + TC4H9COC2H4S - k_f = 1e+16 * exp(-(19625.4499663841) * invT); - qf[1162] *= k_f; - qr[1162] *= k_f * exp(-(-g_RT[4] - g_RT[10] + g_RT[138] - g_RT[141])) * - ((refCinv * refCinv)); - // reaction 1163: IC8KETDB => CH3CHCHO + OH + TC4H9CHO - k_f = 1e+16 * exp(-(19625.4499663841) * invT); - qf[1163] *= k_f; - qr[1163] *= k_f * exp(-(-g_RT[4] - g_RT[87] - g_RT[105] + g_RT[139])) * - ((refCinv * refCinv)); - // reaction 1164: IC3H7COC3H6-T => IC3H6CO + IC3H7 - k_f = 1.217e+17 * exp((-0.63) * logT - (21160.2607970885) * invT); - qf[1164] *= k_f; - qr[1164] *= k_f * exp(-(-g_RT[40] - g_RT[75] + g_RT[140])) * (refCinv); - // reaction 1165: IC3H6CO + IC3H7 => IC3H7COC3H6-T - k_f = 100000 * exp(-(5988.27832307616) * invT); - qf[1165] *= k_f; - qr[1165] *= k_f * exp(-(g_RT[40] + g_RT[75] - g_RT[140])) * (refC); - // reaction 1166: TC4H9COC2H4S => CH3CHCO + TC4H9 - k_f = 4.6e+20 * exp((-1.89) * logT - (19248.0374670305) * invT); - qf[1166] *= k_f; - qr[1166] *= k_f * exp(-(-g_RT[54] - g_RT[57] + g_RT[141])) * (refCinv); - // reaction 1167: CH3CHCO + TC4H9 => TC4H9COC2H4S - k_f = 100000 * exp(-(5334.09665753003) * invT); - qf[1167] *= k_f; - qr[1167] *= k_f * exp(-(g_RT[54] + g_RT[57] - g_RT[141])) * (refC); - // reaction 1168: H2O + IC4H6OH => IC4H7OH + OH - k_f = 5.875 * exp((1.927) * logT - (15217.2719739347) * invT); - qf[1168] *= k_f; - qr[1168] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[70] + g_RT[71])); - // reaction 1169: IC4H7OH + OH => H2O + IC4H6OH - k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); - qf[1169] *= k_f; - qr[1169] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[70] - g_RT[71])); - // reaction 1170: CH4 + IC4H6OH => CH3 + IC4H7OH - k_f = 0.000357 * exp((3.087) * logT - (11508.5651469539) * invT); - qf[1170] *= k_f; - qr[1170] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[70] + g_RT[71])); - // reaction 1171: CH3 + IC4H7OH => CH4 + IC4H6OH - k_f = 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - qf[1171] *= k_f; - qr[1171] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[70] - g_RT[71])); - // reaction 1172: C3H6 + IC4H6OH => C3H5-A + IC4H7OH - k_f = 0.0002508 * exp((3.168) * logT - (9379.95865059997) * invT); - qf[1172] *= k_f; - qr[1172] *= k_f * exp(-(g_RT[41] - g_RT[42] - g_RT[70] + g_RT[71])); - // reaction 1173: C3H5-A + IC4H7OH => C3H6 + IC4H6OH - k_f = 0.000575 * exp((3.15) * logT - (9390.02298391607) * invT); - qf[1173] *= k_f; - qr[1173] *= k_f * exp(-(-g_RT[41] + g_RT[42] + g_RT[70] - g_RT[71])); - // reaction 1174: CH3CHO + IC4H6OH => CH3CO + IC4H7OH - k_f = 1357 * exp((1.4) * logT - (9027.70698453667) * invT); - qf[1174] *= k_f; - qr[1174] *= k_f * exp(-(g_RT[28] - g_RT[29] - g_RT[70] + g_RT[71])); - // reaction 1175: CH3CO + IC4H7OH => CH3CHO + IC4H6OH - k_f = 5.3 * exp((2) * logT - (8172.23865266865) * invT); - qf[1175] *= k_f; - qr[1175] *= k_f * exp(-(-g_RT[28] + g_RT[29] + g_RT[70] - g_RT[71])); - // reaction 1176: C3H5-A + CH2O => C3H6 + HCO - k_f = 630 * exp((1.9) * logT - (9153.51115098785) * invT); - qf[1176] *= k_f; - qr[1176] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[41] + g_RT[42])); - // reaction 1177: C3H6 + HCO => C3H5-A + CH2O - k_f = 9.165 * exp((2.171) * logT - (8906.93498474354) * invT); - qf[1177] *= k_f; - qr[1177] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[41] - g_RT[42])); -} + // reaction 1006: HO2 + IC8H18 <=> DC8H17 + H2O2 + qf[1006] = sc[6] * sc[107]; + qr[1006] = sc[7] * sc[111]; + + // reaction 1007: IC8H18 + O2 => AC8H17 + HO2 + qf[1007] = sc[3] * sc[107]; + qr[1007] = 0.0; + + // reaction 1008: AC8H17 + HO2 => IC8H18 + O2 + qf[1008] = sc[6] * sc[108]; + qr[1008] = 0.0; + + // reaction 1009: IC8H18 + O2 => BC8H17 + HO2 + qf[1009] = sc[3] * sc[107]; + qr[1009] = 0.0; + + // reaction 1010: BC8H17 + HO2 => IC8H18 + O2 + qf[1010] = sc[6] * sc[109]; + qr[1010] = 0.0; + + // reaction 1011: IC8H18 + O2 => CC8H17 + HO2 + qf[1011] = sc[3] * sc[107]; + qr[1011] = 0.0; + + // reaction 1012: CC8H17 + HO2 => IC8H18 + O2 + qf[1012] = sc[6] * sc[110]; + qr[1012] = 0.0; + + // reaction 1013: IC8H18 + O2 => DC8H17 + HO2 + qf[1013] = sc[3] * sc[107]; + qr[1013] = 0.0; + + // reaction 1014: DC8H17 + HO2 => IC8H18 + O2 + qf[1014] = sc[6] * sc[111]; + qr[1014] = 0.0; + + // reaction 1015: C2H5 + IC8H18 => AC8H17 + C2H6 + qf[1015] = sc[24] * sc[107]; + qr[1015] = 0.0; + + // reaction 1016: AC8H17 + C2H6 => C2H5 + IC8H18 + qf[1016] = sc[23] * sc[108]; + qr[1016] = 0.0; + + // reaction 1017: C2H5 + IC8H18 => BC8H17 + C2H6 + qf[1017] = sc[24] * sc[107]; + qr[1017] = 0.0; + + // reaction 1018: BC8H17 + C2H6 => C2H5 + IC8H18 + qf[1018] = sc[23] * sc[109]; + qr[1018] = 0.0; + + // reaction 1019: C2H5 + IC8H18 => C2H6 + CC8H17 + qf[1019] = sc[24] * sc[107]; + qr[1019] = 0.0; + + // reaction 1020: C2H6 + CC8H17 => C2H5 + IC8H18 + qf[1020] = sc[23] * sc[110]; + qr[1020] = 0.0; + + // reaction 1021: C2H5 + IC8H18 => C2H6 + DC8H17 + qf[1021] = sc[24] * sc[107]; + qr[1021] = 0.0; + + // reaction 1022: C2H6 + DC8H17 => C2H5 + IC8H18 + qf[1022] = sc[23] * sc[111]; + qr[1022] = 0.0; + + // reaction 1023: C2H3 + IC8H18 => AC8H17 + C2H4 + qf[1023] = sc[26] * sc[107]; + qr[1023] = 0.0; + + // reaction 1024: AC8H17 + C2H4 => C2H3 + IC8H18 + qf[1024] = sc[25] * sc[108]; + qr[1024] = 0.0; + + // reaction 1025: C2H3 + IC8H18 => BC8H17 + C2H4 + qf[1025] = sc[26] * sc[107]; + qr[1025] = 0.0; + + // reaction 1026: BC8H17 + C2H4 => C2H3 + IC8H18 + qf[1026] = sc[25] * sc[109]; + qr[1026] = 0.0; + + // reaction 1027: C2H3 + IC8H18 => C2H4 + CC8H17 + qf[1027] = sc[26] * sc[107]; + qr[1027] = 0.0; + + // reaction 1028: C2H4 + CC8H17 => C2H3 + IC8H18 + qf[1028] = sc[25] * sc[110]; + qr[1028] = 0.0; + + // reaction 1029: C2H3 + IC8H18 => C2H4 + DC8H17 + qf[1029] = sc[26] * sc[107]; + qr[1029] = 0.0; + + // reaction 1030: C2H4 + DC8H17 => C2H3 + IC8H18 + qf[1030] = sc[25] * sc[111]; + qr[1030] = 0.0; + + // reaction 1031: CH3 + XC7H14 => AC8H17 + qf[1031] = sc[20] * sc[93]; + qr[1031] = 0.0; + + // reaction 1032: AC8H17 => CH3 + XC7H14 + qf[1032] = sc[108]; + qr[1032] = 0.0; + + // reaction 1033: IC4H8 + IC4H9 => AC8H17 + qf[1033] = sc[56] * sc[58]; + qr[1033] = 0.0; + + // reaction 1034: AC8H17 => IC4H8 + IC4H9 + qf[1034] = sc[108]; + qr[1034] = 0.0; + + // reaction 1035: CH3 + YC7H14 => BC8H17 + qf[1035] = sc[20] * sc[94]; + qr[1035] = 0.0; + + // reaction 1036: BC8H17 => CH3 + YC7H14 + qf[1036] = sc[109]; + qr[1036] = 0.0; + + // reaction 1037: IC4H8 + TC4H9 => CC8H17 + qf[1037] = sc[57] * sc[58]; + qr[1037] = 0.0; + + // reaction 1038: CC8H17 => IC4H8 + TC4H9 + qf[1038] = sc[110]; + qr[1038] = 0.0; + + // reaction 1039: C3H6 + NEOC5H11 => DC8H17 + qf[1039] = sc[41] * sc[102]; + qr[1039] = 0.0; + + // reaction 1040: DC8H17 => C3H6 + NEOC5H11 + qf[1040] = sc[111]; + qr[1040] = 0.0; + + // reaction 1041: BC8H17 => H + IC8H16 + qf[1041] = sc[109]; + qr[1041] = 0.0; + + // reaction 1042: H + IC8H16 => BC8H17 + qf[1042] = sc[0] * sc[112]; + qr[1042] = 0.0; + + // reaction 1043: CC8H17 => H + IC8H16 + qf[1043] = sc[110]; + qr[1043] = 0.0; + + // reaction 1044: H + IC8H16 => CC8H17 + qf[1044] = sc[0] * sc[112]; + qr[1044] = 0.0; + + // reaction 1045: CC8H17 => H + JC8H16 + qf[1045] = sc[110]; + qr[1045] = 0.0; + + // reaction 1046: H + JC8H16 => CC8H17 + qf[1046] = sc[0] * sc[113]; + qr[1046] = 0.0; + + // reaction 1047: CC8H17 + O2 => HO2 + IC8H16 + qf[1047] = sc[3] * sc[110]; + qr[1047] = 0.0; + + // reaction 1048: HO2 + IC8H16 => CC8H17 + O2 + qf[1048] = sc[6] * sc[112]; + qr[1048] = 0.0; + + // reaction 1049: CC8H17 + O2 => HO2 + JC8H16 + qf[1049] = sc[3] * sc[110]; + qr[1049] = 0.0; + + // reaction 1050: HO2 + JC8H16 => CC8H17 + O2 + qf[1050] = sc[6] * sc[113]; + qr[1050] = 0.0; + + // reaction 1051: DC8H17 => H + JC8H16 + qf[1051] = sc[111]; + qr[1051] = 0.0; + + // reaction 1052: H + JC8H16 => DC8H17 + qf[1052] = sc[0] * sc[113]; + qr[1052] = 0.0; + + // reaction 1053: AC8H17 => DC8H17 + qf[1053] = sc[108]; + qr[1053] = 0.0; + + // reaction 1054: DC8H17 => AC8H17 + qf[1054] = sc[111]; + qr[1054] = 0.0; + + // reaction 1055: AC8H17 => CC8H17 + qf[1055] = sc[108]; + qr[1055] = 0.0; + + // reaction 1056: CC8H17 => AC8H17 + qf[1056] = sc[110]; + qr[1056] = 0.0; + + // reaction 1057: DC8H17 + O2 => HO2 + JC8H16 + qf[1057] = sc[3] * sc[111]; + qr[1057] = 0.0; + + // reaction 1058: HO2 + JC8H16 => DC8H17 + O2 + qf[1058] = sc[6] * sc[113]; + qr[1058] = 0.0; + + // reaction 1059: IC8H16 + OH => CH3COCH3 + NEOC5H11 + qf[1059] = sc[4] * sc[112]; + qr[1059] = 0.0; + + // reaction 1060: CH3O2 + IC8H18 <=> AC8H17 + CH3O2H + qf[1060] = sc[18] * sc[107]; + qr[1060] = sc[17] * sc[108]; + + // reaction 1061: CH3O2 + IC8H18 <=> BC8H17 + CH3O2H + qf[1061] = sc[18] * sc[107]; + qr[1061] = sc[17] * sc[109]; + + // reaction 1062: CH3O2 + IC8H18 <=> CC8H17 + CH3O2H + qf[1062] = sc[18] * sc[107]; + qr[1062] = sc[17] * sc[110]; + + // reaction 1063: CH3O2 + IC8H18 <=> CH3O2H + DC8H17 + qf[1063] = sc[18] * sc[107]; + qr[1063] = sc[17] * sc[111]; + + // reaction 1064: CC8H17O2 + IC8H18 => AC8H17 + CC8H17O2H + qf[1064] = sc[107] * sc[116]; + qr[1064] = 0.0; + + // reaction 1065: AC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 + qf[1065] = sc[108] * sc[118]; + qr[1065] = 0.0; + + // reaction 1066: CC8H17O2 + IC8H18 => BC8H17 + CC8H17O2H + qf[1066] = sc[107] * sc[116]; + qr[1066] = 0.0; + + // reaction 1067: BC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 + qf[1067] = sc[109] * sc[118]; + qr[1067] = 0.0; + + // reaction 1068: CC8H17O2 + IC8H18 => CC8H17 + CC8H17O2H + qf[1068] = sc[107] * sc[116]; + qr[1068] = 0.0; + + // reaction 1069: CC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 + qf[1069] = sc[110] * sc[118]; + qr[1069] = 0.0; + + // reaction 1070: CC8H17O2 + IC8H18 => CC8H17O2H + DC8H17 + qf[1070] = sc[107] * sc[116]; + qr[1070] = 0.0; + + // reaction 1071: CC8H17O2H + DC8H17 => CC8H17O2 + IC8H18 + qf[1071] = sc[111] * sc[118]; + qr[1071] = 0.0; + + // reaction 1072: IC8H18 + O2CHO => AC8H17 + HO2CHO + qf[1072] = sc[13] * sc[107]; + qr[1072] = 0.0; + + // reaction 1073: AC8H17 + HO2CHO => IC8H18 + O2CHO + qf[1073] = sc[12] * sc[108]; + qr[1073] = 0.0; + + // reaction 1074: IC8H18 + O2CHO => BC8H17 + HO2CHO + qf[1074] = sc[13] * sc[107]; + qr[1074] = 0.0; + + // reaction 1075: BC8H17 + HO2CHO => IC8H18 + O2CHO + qf[1075] = sc[12] * sc[109]; + qr[1075] = 0.0; + + // reaction 1076: IC8H18 + O2CHO => CC8H17 + HO2CHO + qf[1076] = sc[13] * sc[107]; + qr[1076] = 0.0; + + // reaction 1077: CC8H17 + HO2CHO => IC8H18 + O2CHO + qf[1077] = sc[12] * sc[110]; + qr[1077] = 0.0; + + // reaction 1078: IC8H18 + O2CHO => DC8H17 + HO2CHO + qf[1078] = sc[13] * sc[107]; + qr[1078] = 0.0; + + // reaction 1079: DC8H17 + HO2CHO => IC8H18 + O2CHO + qf[1079] = sc[12] * sc[111]; + qr[1079] = 0.0; + + // reaction 1080: IC4H6OH + IC8H18 => AC8H17 + IC4H7OH + qf[1080] = sc[71] * sc[107]; + qr[1080] = 0.0; + + // reaction 1081: AC8H17 + IC4H7OH => IC4H6OH + IC8H18 + qf[1081] = sc[70] * sc[108]; + qr[1081] = 0.0; + + // reaction 1082: IC4H6OH + IC8H18 => BC8H17 + IC4H7OH + qf[1082] = sc[71] * sc[107]; + qr[1082] = 0.0; + + // reaction 1083: BC8H17 + IC4H7OH => IC4H6OH + IC8H18 + qf[1083] = sc[70] * sc[109]; + qr[1083] = 0.0; -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) -{ - const amrex::Real invT = 1.0 / T; - const amrex::Real logT = log(T); + // reaction 1084: IC4H6OH + IC8H18 => CC8H17 + IC4H7OH + qf[1084] = sc[71] * sc[107]; + qr[1084] = 0.0; - // reference concentration: P_atm / (RT) in inverse mol/m^3 - const amrex::Real refC = 101325 / 8.31446 * invT; - const amrex::Real refCinv = 1 / refC; + // reaction 1085: CC8H17 + IC4H7OH => IC4H6OH + IC8H18 + qf[1085] = sc[70] * sc[110]; + qr[1085] = 0.0; - for (int i = 0; i < 143; ++i) { - wdot[i] = 0.0; - } + // reaction 1086: IC4H6OH + IC8H18 => DC8H17 + IC4H7OH + qf[1086] = sc[71] * sc[107]; + qr[1086] = 0.0; - // compute the mixture concentration - amrex::Real mixture = 0.0; - for (int i = 0; i < 143; ++i) { - mixture += sc[i]; - } + // reaction 1087: DC8H17 + IC4H7OH => IC4H6OH + IC8H18 + qf[1087] = sc[70] * sc[111]; + qr[1087] = 0.0; - // compute the Gibbs free energy - amrex::Real g_RT[143]; - gibbs(g_RT, T); + // reaction 1088: AC8H17O2 => AC8H17 + O2 + qf[1088] = sc[114]; + qr[1088] = 0.0; - { - // reaction 16: H + O2 (+M) <=> HO2 (+M) - const amrex::Real k_f = 1475000 * exp((0.6) * logT); - amrex::Real Corr = mixture + (0.3) * sc[1] + (13) * sc[5] + (0.9) * sc[8] + - (2.8) * sc[9] + sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 34820 * exp(-0.411 * logT - -561.086582372262 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.5 * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + exp(-10000000000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[3]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[3] - g_RT[6])) * (refC) * (sc[6]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - } + // reaction 1089: AC8H17 + O2 => AC8H17O2 + qf[1089] = sc[3] * sc[108]; + qr[1089] = 0.0; - { - // reaction 29: H2O2 (+M) <=> 2 OH (+M) - const amrex::Real k_f = 295100000000000 * exp(-(24370.7831249226) * invT); - amrex::Real Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + - (2.8) * sc[9] + sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 120200000000 * exp(-22896.3582941147 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.5 * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + exp(-10000000000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[7]); - const amrex::Real qr = Corr * k_f * exp(-(-2.000000 * g_RT[4] + g_RT[7])) * - (refCinv) * ((sc[4] * sc[4])); - const amrex::Real qdot = qf - qr; - wdot[4] += 2.000000 * qdot; - wdot[7] -= qdot; - } + // reaction 1090: BC8H17O2 => BC8H17 + O2 + qf[1090] = sc[115]; + qr[1090] = 0.0; - { - // reaction 75: H + HCO (+M) <=> CH2O (+M) - const amrex::Real k_f = - 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 1350000000000 * exp(-2.57 * logT - 717.083748771726 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2176 * exp(-T * 0.003690036900369) + - 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[11]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[10] + g_RT[11])) * (refC) * (sc[10]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[10] += qdot; - wdot[11] -= qdot; - } + // reaction 1091: BC8H17 + O2 => BC8H17O2 + qf[1091] = sc[3] * sc[109]; + qr[1091] = 0.0; - { - // reaction 76: CO + H2 (+M) <=> CH2O (+M) - const amrex::Real k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 5.07e+15 * exp(-3.42 * logT - 42445.3193272965 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.0679999999999999 * exp(-T * 0.0050761421319797) + - 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[1] * sc[8]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[1] + g_RT[8] - g_RT[10])) * (refC) * (sc[10]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[8] -= qdot; - wdot[10] += qdot; - } + // reaction 1092: CC8H17O2 => CC8H17 + O2 + qf[1092] = sc[116]; + qr[1092] = 0.0; - { - // reaction 87: CH3O (+M) <=> CH2O + H (+M) - const amrex::Real k_f = 68000000000000 * exp(-(13169.1801441095) * invT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 1.867e+19 * exp(-3 * logT - 12231.6874957153 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.1 * exp(-T * 0.0004) + 0.9 * exp(-T * 0.000769230769230769) + - exp(-1e+99 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[16]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] - g_RT[10] + g_RT[16])) * - (refCinv) * (sc[0] * sc[10]); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[10] += qdot; - wdot[16] -= qdot; - } + // reaction 1093: CC8H17 + O2 => CC8H17O2 + qf[1093] = sc[3] * sc[110]; + qr[1093] = 0.0; - { - // reaction 96: CH2O + H (+M) <=> CH2OH (+M) - const amrex::Real k_f = - 540000 * exp((0.454) * logT - (1811.57999689699) * invT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 1.27e+20 * exp(-4.82 * logT - 3286.00482770482 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.2813 * exp(-T * 0.00970873786407767) + - 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[10]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[10] - g_RT[15])) * (refC) * (sc[15]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[10] -= qdot; - wdot[15] += qdot; - } + // reaction 1094: DC8H17O2 => DC8H17 + O2 + qf[1094] = sc[117]; + qr[1094] = 0.0; - { - // reaction 111: CH3 + H (+M) <=> CH4 (+M) - const amrex::Real k_f = - 12700000000 * exp((-0.6) * logT - (192.731983003208) * invT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 2.477e+21 * exp(-4.76 * logT - 1229.86153122673 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.217 * exp(-T * 0.0135135135135135) + - 0.783 * exp(-T * 0.000340136054421769) + exp(-6960 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[20]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[19] + g_RT[20])) * (refC) * (sc[19]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[19] += qdot; - wdot[20] -= qdot; - } + // reaction 1095: DC8H17 + O2 => DC8H17O2 + qf[1095] = sc[3] * sc[111]; + qr[1095] = 0.0; - { - // reaction 142: CH3 + O2 (+M) <=> CH3O2 (+M) - const amrex::Real k_f = 7812 * exp((0.9) * logT); - amrex::Real Corr = mixture; - const amrex::Real redP = Corr / k_f * 6850000000000 * exp(-3 * logT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4 * exp(-T * 0.001) + 0.6 * exp(-T * 0.0142857142857143) + - exp(-1700 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[3] * sc[20]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[3] - g_RT[18] + g_RT[20])) * (refC) * (sc[18]); - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[18] += qdot; - wdot[20] -= qdot; - } + // reaction 1096: CC8H17 + CC8H17O2 => 2 CC8H17O + qf[1096] = sc[110] * sc[116]; + qr[1096] = 0.0; - { - // reaction 172: CH2 + H (+M) <=> CH3 (+M) - const amrex::Real k_f = 25000000000 * exp((-0.8) * logT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 3.2e+15 * exp(-3.14 * logT - 618.956498939805 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.32 * exp(-T * 0.0128205128205128) + - 0.68 * exp(-T * 0.00050125313283208) + exp(-5590 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[21]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[20] + g_RT[21])) * (refC) * (sc[20]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[20] += qdot; - wdot[21] -= qdot; - } + // reaction 1097: 2 CC8H17O => CC8H17 + CC8H17O2 + qf[1097] = (sc[119] * sc[119]); + qr[1097] = 0.0; - { - // reaction 178: 2 CH3 (+M) <=> C2H6 (+M) - const amrex::Real k_f = - 92140000000 * exp((-1.17) * logT - (319.945156118641) * invT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 1.135e+24 * exp(-5.246 * logT - 857.984415197047 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.595 * exp(-T * 0.000892857142857143) + - 0.405 * exp(-T * 0.014367816091954) + exp(-10000000000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * ((sc[20] * sc[20])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[20] - g_RT[23])) * (refC) * (sc[23]); - const amrex::Real qdot = qf - qr; - wdot[20] -= 2.000000 * qdot; - wdot[23] += qdot; - } + // reaction 1098: CC8H17 + HO2 => CC8H17O + OH + qf[1098] = sc[6] * sc[110]; + qr[1098] = 0.0; + + // reaction 1099: CC8H17O + OH => CC8H17 + HO2 + qf[1099] = sc[4] * sc[119]; + qr[1099] = 0.0; + + // reaction 1100: CC8H17 + CH3O2 => CC8H17O + CH3O + qf[1100] = sc[18] * sc[110]; + qr[1100] = 0.0; + + // reaction 1101: CC8H17O + CH3O => CC8H17 + CH3O2 + qf[1101] = sc[16] * sc[119]; + qr[1101] = 0.0; + + // reaction 1102: CC8H17O2 + HO2 => CC8H17O2H + O2 + qf[1102] = sc[6] * sc[116]; + qr[1102] = 0.0; + + // reaction 1103: CC8H17O2H + O2 => CC8H17O2 + HO2 + qf[1103] = sc[3] * sc[118]; + qr[1103] = 0.0; + + // reaction 1104: CC8H17O2 + H2O2 => CC8H17O2H + HO2 + qf[1104] = sc[7] * sc[116]; + qr[1104] = 0.0; + + // reaction 1105: CC8H17O2H + HO2 => CC8H17O2 + H2O2 + qf[1105] = sc[6] * sc[118]; + qr[1105] = 0.0; + + // reaction 1106: CC8H17O2 + CH3O2 => CC8H17O + CH3O + O2 + qf[1106] = sc[18] * sc[116]; + qr[1106] = 0.0; + + // reaction 1107: 2 CC8H17O2 => 2 CC8H17O + O2 + qf[1107] = (sc[116] * sc[116]); + qr[1107] = 0.0; + + // reaction 1108: CC8H17O2H => CC8H17O + OH + qf[1108] = sc[118]; + qr[1108] = 0.0; + + // reaction 1109: CC8H17O + OH => CC8H17O2H + qf[1109] = sc[4] * sc[119]; + qr[1109] = 0.0; + + // reaction 1110: CC8H17O => CH3COCH3 + NEOC5H11 + qf[1110] = sc[119]; + qr[1110] = 0.0; + + // reaction 1111: CH3COCH3 + NEOC5H11 => CC8H17O + qf[1111] = sc[35] * sc[102]; + qr[1111] = 0.0; + + // reaction 1112: AC8H17O2 <=> AC8H16OOH-A + qf[1112] = sc[114]; + qr[1112] = sc[120]; + + // reaction 1113: AC8H17O2 <=> AC8H16OOH-B + qf[1113] = sc[114]; + qr[1113] = sc[121]; + + // reaction 1114: AC8H17O2 <=> AC8H16OOH-C + qf[1114] = sc[114]; + qr[1114] = sc[122]; + + // reaction 1115: BC8H17O2 <=> BC8H16OOH-A + qf[1115] = sc[115]; + qr[1115] = sc[123]; + + // reaction 1116: BC8H17O2 <=> BC8H16OOH-D + qf[1116] = sc[115]; + qr[1116] = sc[124]; + + // reaction 1117: CC8H17O2 <=> CC8H16OOH-A + qf[1117] = sc[116]; + qr[1117] = sc[125]; + + // reaction 1118: DC8H17O2 <=> DC8H16OOH-B + qf[1118] = sc[117]; + qr[1118] = sc[127]; + + // reaction 1119: DC8H17O2 <=> DC8H16OOH-C + qf[1119] = sc[117]; + qr[1119] = sc[126]; + + // reaction 1120: BC8H17O2 <=> HO2 + IC8H16 + qf[1120] = sc[115]; + qr[1120] = sc[6] * sc[112]; + + // reaction 1121: CC8H17O2 <=> HO2 + IC8H16 + qf[1121] = sc[116]; + qr[1121] = sc[6] * sc[112]; + + // reaction 1122: CC8H17O2 <=> HO2 + JC8H16 + qf[1122] = sc[116]; + qr[1122] = sc[6] * sc[113]; + + // reaction 1123: DC8H17O2 <=> HO2 + JC8H16 + qf[1123] = sc[117]; + qr[1123] = sc[6] * sc[113]; + + // reaction 1124: AC8H16OOH-B => IC8ETERAB + OH + qf[1124] = sc[121]; + qr[1124] = 0.0; + + // reaction 1125: AC8H16OOH-C => IC8ETERAC + OH + qf[1125] = sc[122]; + qr[1125] = 0.0; + + // reaction 1126: BC8H16OOH-A => IC8ETERAB + OH + qf[1126] = sc[123]; + qr[1126] = 0.0; + + // reaction 1127: BC8H16OOH-D => IC8ETERBD + OH + qf[1127] = sc[124]; + qr[1127] = 0.0; + + // reaction 1128: CC8H16OOH-A => IC8ETERAC + OH + qf[1128] = sc[125]; + qr[1128] = 0.0; + + // reaction 1129: DC8H16OOH-B => IC8ETERBD + OH + qf[1129] = sc[127]; + qr[1129] = 0.0; + + // reaction 1130: DC8H16OOH-C => HO2 + JC8H16 + qf[1130] = sc[126]; + qr[1130] = 0.0; + + // reaction 1131: HO2 + JC8H16 => DC8H16OOH-C + qf[1131] = sc[6] * sc[113]; + qr[1131] = 0.0; + + // reaction 1132: AC8H16OOH-A => CH2O + OH + XC7H14 + qf[1132] = sc[120]; + qr[1132] = 0.0; + + // reaction 1133: AC8H16OOH-B => CH2O + OH + YC7H14 + qf[1133] = sc[121]; + qr[1133] = 0.0; + + // reaction 1134: BC8H16OOH-A => IC3H7CHO + IC4H8 + OH + qf[1134] = sc[123]; + qr[1134] = 0.0; + + // reaction 1135: BC8H16OOH-D => C3H6 + OH + TC4H9CHO + qf[1135] = sc[124]; + qr[1135] = 0.0; + + // reaction 1136: AC8H16OOH-A => IC4H7OOH + TC4H9 + qf[1136] = sc[120]; + qr[1136] = 0.0; + + // reaction 1137: IC4H7OOH + TC4H9 => AC8H16OOH-A + qf[1137] = sc[57] * sc[76]; + qr[1137] = 0.0; + + // reaction 1138: AC8H16OOH-BO2 => AC8H16OOH-B + O2 + qf[1138] = sc[131]; + qr[1138] = 0.0; + + // reaction 1139: AC8H16OOH-B + O2 => AC8H16OOH-BO2 + qf[1139] = sc[3] * sc[121]; + qr[1139] = 0.0; + + // reaction 1140: BC8H16OOH-AO2 => BC8H16OOH-A + O2 + qf[1140] = sc[132]; + qr[1140] = 0.0; + + // reaction 1141: BC8H16OOH-A + O2 => BC8H16OOH-AO2 + qf[1141] = sc[3] * sc[123]; + qr[1141] = 0.0; + + // reaction 1142: BC8H16OOH-DO2 => BC8H16OOH-D + O2 + qf[1142] = sc[133]; + qr[1142] = 0.0; + + // reaction 1143: BC8H16OOH-D + O2 => BC8H16OOH-DO2 + qf[1143] = sc[3] * sc[124]; + qr[1143] = 0.0; + + // reaction 1144: CC8H16OOH-AO2 => CC8H16OOH-A + O2 + qf[1144] = sc[134]; + qr[1144] = 0.0; + + // reaction 1145: CC8H16OOH-A + O2 => CC8H16OOH-AO2 + qf[1145] = sc[3] * sc[125]; + qr[1145] = 0.0; - { - // reaction 179: C2H5 + H (+M) <=> C2H6 (+M) - const amrex::Real k_f = - 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3364.00341090455 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.158 * exp(-T * 0.008) + 0.842 * exp(-T * 0.000450653447498873) + - exp(-6882 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[24]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[23] + g_RT[24])) * (refC) * (sc[23]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[23] += qdot; - wdot[24] -= qdot; - } + // reaction 1146: DC8H16OOH-BO2 => DC8H16OOH-B + O2 + qf[1146] = sc[135]; + qr[1146] = 0.0; - { - // reaction 196: C2H4 + H (+M) <=> C2H5 (+M) - const amrex::Real k_f = - 1081000 * exp((0.454) * logT - (916.860765096199) * invT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 1.2e+30 * exp(-7.62 * logT - 3507.4201606589 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.025 * exp(-T * 0.00476190476190476) + - 0.975 * exp(-T * 0.00101626016260163) + exp(-4374 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[25]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[24] + g_RT[25])) * (refC) * (sc[24]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[24] += qdot; - wdot[25] -= qdot; - } + // reaction 1147: DC8H16OOH-B + O2 => DC8H16OOH-BO2 + qf[1147] = sc[3] * sc[127]; + qr[1147] = 0.0; - { - // reaction 256: CH2 + CO (+M) <=> CH2CO (+M) - const amrex::Real k_f = 810000; - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.32224388449 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.4093 * exp(-T * 0.00363636363636364) + - 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[8] * sc[21]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[8] + g_RT[21] - g_RT[30])) * (refC) * (sc[30]); - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[21] -= qdot; - wdot[30] += qdot; - } + // reaction 1148: AC8H16OOH-BO2 <=> IC8KETAB + OH + qf[1148] = sc[131]; + qr[1148] = sc[4] * sc[136]; - { - // reaction 276: C2H3 + H (+M) <=> C2H4 (+M) - const amrex::Real k_f = - 136000000 * exp((0.173) * logT - (332.122999431115) * invT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.67933047167 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.218 * exp(-T * 0.00481927710843374) + - 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[26]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[25] + g_RT[26])) * (refC) * (sc[25]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[25] += qdot; - wdot[26] -= qdot; - } + // reaction 1149: BC8H16OOH-AO2 <=> IC8KETBA + OH + qf[1149] = sc[132]; + qr[1149] = sc[4] * sc[137]; - { - // reaction 277: C2H4 (+M) <=> C2H2 + H2 (+M) - const amrex::Real k_f = - 8000000000000 * exp((0.44) * logT - (44670.543423485) * invT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 1.58e+45 * exp(-9.3 * logT - 49214.5899157016 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.265 * exp(-T * 0.00555555555555556) + - 0.735 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[25]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] + g_RT[25] - g_RT[27])) * - (refCinv) * (sc[1] * sc[27]); - const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[25] -= qdot; - wdot[27] += qdot; - } + // reaction 1150: BC8H16OOH-DO2 <=> IC8KETBD + OH + qf[1150] = sc[133]; + qr[1150] = sc[4] * sc[138]; - { - // reaction 292: C2H2 + H (+M) <=> C2H3 (+M) - const amrex::Real k_f = 5600000 * exp(-(1207.71999793133) * invT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + - sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 3.8e+28 * exp(-7.27 * logT - 3633.22432711008 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.249 * exp(-T * 0.0101522842639594) + - 0.751 * exp(-T * 0.000768049155145929) + exp(-4167 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[27]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[26] + g_RT[27])) * (refC) * (sc[26]); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[26] += qdot; - wdot[27] -= qdot; - } + // reaction 1151: DC8H16OOH-BO2 <=> IC8KETDB + OH + qf[1151] = sc[135]; + qr[1151] = sc[4] * sc[139]; - { - // reaction 313: CH3COCH3 (+M) <=> CH3 + CH3CO (+M) - const amrex::Real k_f = - 7.108e+21 * exp((-1.57) * logT - (42612.3872603437) * invT); - amrex::Real Corr = mixture; - const amrex::Real redP = - Corr / k_f * 7.013e+83 * exp(-20.38 * logT - 53919.6657409757 * invT); - const amrex::Real F = redP / (1.0 + redP); - const amrex::Real logPred = log10(redP); - const amrex::Real logFcent = log10( - 0.137 * exp(-T * 1e-10) + 0.863 * exp(-T * 0.00240153698366955) + - exp(-3290000000 * invT)); - const amrex::Real troe_c = -0.4 - 0.67 * logFcent; - const amrex::Real troe_n = 0.75 - 1.27 * logFcent; - const amrex::Real troe = - (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); - const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); - Corr = F * F_troe; - const amrex::Real qf = Corr * k_f * (sc[35]); - const amrex::Real qr = Corr * k_f * - exp(-(-g_RT[20] - g_RT[29] + g_RT[35])) * (refCinv) * - (sc[20] * sc[29]); - const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[29] += qdot; - wdot[35] -= qdot; - } + // reaction 1152: IC8ETERAB + OH => H2O + HCO + YC7H14 + qf[1152] = sc[4] * sc[128]; + qr[1152] = 0.0; - { - // reaction 40: CO + O (+M) <=> CO2 (+M) - const amrex::Real k_f = 18000 * exp(-(1199.66853127845) * invT); - amrex::Real Corr = mixture + sc[1] + (5) * sc[3] + (5) * sc[5] + - (0.5) * sc[8] + (2.5) * sc[9] + sc[19] + (2) * sc[23]; - const amrex::Real redP = - Corr / k_f * 1350000000000 * exp(-2.788 * logT - 2108.98104638758 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[2] * sc[8]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[2] + g_RT[8] - g_RT[9])) * (refC) * (sc[9]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[8] -= qdot; - wdot[9] += qdot; - } + // reaction 1153: IC8ETERAC + OH => H2O + IC4H8 + TC3H6CHO + qf[1153] = sc[4] * sc[129]; + qr[1153] = 0.0; - { - // reaction 249: CH3CO (+M) <=> CH3 + CO (+M) - const amrex::Real k_f = 3000000000000 * exp(-(8413.78265225491) * invT); - amrex::Real Corr = mixture; - const amrex::Real redP = - Corr / k_f * 1200000000 * exp(-6299.26622254348 * invT); - Corr = redP / (1.0 + redP); - const amrex::Real qf = Corr * k_f * (sc[29]); - const amrex::Real qr = Corr * k_f * exp(-(-g_RT[8] - g_RT[20] + g_RT[29])) * - (refCinv) * (sc[8] * sc[20]); - const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[20] += qdot; - wdot[29] -= qdot; - } + // reaction 1154: IC8ETERAC + OH => CH2O + H2O + YC7H13-Y2 + qf[1154] = sc[4] * sc[129]; + qr[1154] = 0.0; - { - // reaction 8: H2 + M => 2 H + M - const amrex::Real k_f = - 45770000000000 * exp((-1.4) * logT - (52535.8199100127) * invT); - const amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + (2.8) * sc[9]; - const amrex::Real qf = Corr * k_f * (sc[1]); - const amrex::Real qr = - Corr * k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[1] -= qdot; - } + // reaction 1155: IC8ETERBD + OH => C3H6 + H2O + TC4H9CO + qf[1155] = sc[4] * sc[130]; + qr[1155] = 0.0; - { - // reaction 9: 2 H + M => H2 + M - const amrex::Real k_f = - 114500000 * exp((-1.676) * logT - (412.63766595987) * invT); - const amrex::Real Corr = - mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + (2.8) * sc[9]; - const amrex::Real qf = Corr * k_f * ((sc[0] * sc[0])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[1])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= 2.000000 * qdot; - wdot[1] += qdot; - } + // reaction 1156: HO2 + IC8ETERAB => H2O2 + HCO + YC7H14 + qf[1156] = sc[6] * sc[128]; + qr[1156] = 0.0; - { - // reaction 10: O2 + M => 2 O + M - const amrex::Real k_f = - 442000000000 * exp((-0.634) * logT - (59832.4615641812) * invT); - const amrex::Real Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + - (0.9) * sc[8] + (2.8) * sc[9] + sc[19] + - (2) * sc[23]; - const amrex::Real qf = Corr * k_f * (sc[3]); - const amrex::Real qr = - Corr * k_f * exp(-(-2.000000 * g_RT[2] + g_RT[3])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[2] += 2.000000 * qdot; - wdot[3] -= qdot; - } + // reaction 1157: HO2 + IC8ETERAC => H2O2 + IC4H8 + TC3H6CHO + qf[1157] = sc[6] * sc[129]; + qr[1157] = 0.0; - { - // reaction 11: 2 O + M => O2 + M - const amrex::Real k_f = 6165 * exp((-0.5) * logT); - const amrex::Real Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + - (0.9) * sc[8] + (2.8) * sc[9] + sc[19] + - (2) * sc[23]; - const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); - const amrex::Real qr = - Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[2] -= 2.000000 * qdot; - wdot[3] += qdot; - } + // reaction 1158: HO2 + IC8ETERAC => CH2O + H2O2 + YC7H13-Y2 + qf[1158] = sc[6] * sc[129]; + qr[1158] = 0.0; - { - // reaction 12: OH + M => H + O + M - const amrex::Real k_f = - 978000000000 * exp((-0.743) * logT - (51378.4215786619) * invT); - const amrex::Real Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + - (0.5) * sc[8] + sc[9] + sc[19] + (2) * sc[23]; - const amrex::Real qf = Corr * k_f * (sc[4]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] - g_RT[2] + g_RT[4])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] += qdot; - wdot[4] -= qdot; - } + // reaction 1159: HO2 + IC8ETERBD => C3H6 + H2O2 + TC4H9CO + qf[1159] = sc[6] * sc[130]; + qr[1159] = 0.0; - { - // reaction 13: H + O + M => OH + M - const amrex::Real k_f = 4714000 * exp((-1) * logT); - const amrex::Real Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + - (0.5) * sc[8] + sc[9] + sc[19] + (2) * sc[23]; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[2]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[4])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] -= qdot; - wdot[4] += qdot; - } + // reaction 1160: IC8KETAB => IC3H7CHO + OH + TC3H6CHO + qf[1160] = sc[136]; + qr[1160] = 0.0; - { - // reaction 14: H2O + M => H + OH + M - const amrex::Real k_f = - 1.907e+17 * exp((-1.83) * logT - (59631.1748978593) * invT); - const amrex::Real Corr = - mixture + (-0.27) * sc[1] + (11) * sc[5] + sc[19] + (2) * sc[23]; - const amrex::Real qf = Corr * k_f * (sc[5]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] - g_RT[4] + g_RT[5])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] += qdot; - wdot[5] -= qdot; - } + // reaction 1161: IC8KETBA => CH2O + IC3H7COC3H6-T + OH + qf[1161] = sc[137]; + qr[1161] = 0.0; - { - // reaction 15: H + OH + M => H2O + M - const amrex::Real k_f = 45000000000 * exp((-2) * logT); - const amrex::Real Corr = - mixture + (-0.27) * sc[1] + (11) * sc[5] + sc[19] + (2) * sc[23]; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[4]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[4] - g_RT[5])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - } + // reaction 1162: IC8KETBD => CH2O + OH + TC4H9COC2H4S + qf[1162] = sc[138]; + qr[1162] = 0.0; - { - // reaction 47: HCO + M => CO + H + M - const amrex::Real k_f = - 475000 * exp((0.66) * logT - (7482.83182051618) * invT); - const amrex::Real Corr = mixture + sc[1] + (11) * sc[5] + (0.5) * sc[8] + - sc[9] + sc[19] + (2) * sc[23]; - const amrex::Real qf = Corr * k_f * (sc[11]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] - g_RT[8] + g_RT[11])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[8] += qdot; - wdot[11] -= qdot; - } + // reaction 1163: IC8KETDB => CH3CHCHO + OH + TC4H9CHO + qf[1163] = sc[139]; + qr[1163] = 0.0; - { - // reaction 48: CO + H + M => HCO + M - const amrex::Real k_f = - 0.03582 * exp((1.041) * logT - (-230.120981272498) * invT); - const amrex::Real Corr = mixture + sc[1] + (11) * sc[5] + (0.5) * sc[8] + - sc[9] + sc[19] + (2) * sc[23]; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[8]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[8] - g_RT[11])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[8] -= qdot; - wdot[11] += qdot; - } + // reaction 1164: IC3H7COC3H6-T => IC3H6CO + IC3H7 + qf[1164] = sc[140]; + qr[1164] = 0.0; - { - // reaction 70: OCHO + M => CO2 + H + M - const amrex::Real k_f = - 531800000 * exp((-0.353) * logT - (8846.54898484697) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[14]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] - g_RT[9] + g_RT[14])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[9] += qdot; - wdot[14] -= qdot; - } + // reaction 1165: IC3H6CO + IC3H7 => IC3H7COC3H6-T + qf[1165] = sc[40] * sc[75]; + qr[1165] = 0.0; - { - // reaction 71: CO2 + H + M => OCHO + M - const amrex::Real k_f = 75 * exp(-(14593.2833083369) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[9]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[14])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[9] -= qdot; - wdot[14] += qdot; - } + // reaction 1166: TC4H9COC2H4S => CH3CHCO + TC4H9 + qf[1166] = sc[141]; + qr[1166] = 0.0; - { - // reaction 469: C3H4-A + M => C3H3 + H + M - const amrex::Real k_f = 114300000000 * exp(-(35225.1666063304) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[46]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] + g_RT[46] - g_RT[47])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[46] -= qdot; - wdot[47] += qdot; - } + // reaction 1167: CH3CHCO + TC4H9 => TC4H9COC2H4S + qf[1167] = sc[54] * sc[57]; + qr[1167] = 0.0; - { - // reaction 470: C3H3 + H + M => C3H4-A + M - const amrex::Real k_f = - 1798 * exp((-0.38) * logT - (5339.12882418808) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[47]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[46] + g_RT[47])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[46] += qdot; - wdot[47] -= qdot; - } + // reaction 1168: H2O + IC4H6OH => IC4H7OH + OH + qf[1168] = sc[5] * sc[71]; + qr[1168] = 0.0; - { - // reaction 491: C3H4-P + M => C3H3 + H + M - const amrex::Real k_f = 114300000000 * exp(-(35225.1666063304) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[45]); - const amrex::Real qr = - Corr * k_f * exp(-(-g_RT[0] + g_RT[45] - g_RT[47])) * (refCinv) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[45] -= qdot; - wdot[47] += qdot; - } + // reaction 1169: IC4H7OH + OH => H2O + IC4H6OH + qf[1169] = sc[4] * sc[70]; + qr[1169] = 0.0; + + // reaction 1170: CH4 + IC4H6OH => CH3 + IC4H7OH + qf[1170] = sc[19] * sc[71]; + qr[1170] = 0.0; + + // reaction 1171: CH3 + IC4H7OH => CH4 + IC4H6OH + qf[1171] = sc[20] * sc[70]; + qr[1171] = 0.0; + + // reaction 1172: C3H6 + IC4H6OH => C3H5-A + IC4H7OH + qf[1172] = sc[41] * sc[71]; + qr[1172] = 0.0; + + // reaction 1173: C3H5-A + IC4H7OH => C3H6 + IC4H6OH + qf[1173] = sc[42] * sc[70]; + qr[1173] = 0.0; + + // reaction 1174: CH3CHO + IC4H6OH => CH3CO + IC4H7OH + qf[1174] = sc[28] * sc[71]; + qr[1174] = 0.0; + + // reaction 1175: CH3CO + IC4H7OH => CH3CHO + IC4H6OH + qf[1175] = sc[29] * sc[70]; + qr[1175] = 0.0; - { - // reaction 492: C3H3 + H + M => C3H4-P + M - const amrex::Real k_f = - 0.6708 * exp((0.61) * logT - (3230.6509944663) * invT); - const amrex::Real Corr = mixture; - const amrex::Real qf = Corr * k_f * (sc[0] * sc[47]); - const amrex::Real qr = - Corr * k_f * exp(-(g_RT[0] - g_RT[45] + g_RT[47])) * (refC) * (0.0); - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[45] += qdot; - wdot[47] -= qdot; - } + // reaction 1176: C3H5-A + CH2O => C3H6 + HCO + qf[1176] = sc[10] * sc[42]; + qr[1176] = 0.0; - { - // reaction 0: H + O2 => O + OH - const amrex::Real k_f = - 3547000000 * exp((-0.406) * logT - (8353.39665235835) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[3]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[4] += qdot; - } + // reaction 1177: C3H6 + HCO => C3H5-A + CH2O + qf[1177] = sc[11] * sc[41]; + qr[1177] = 0.0; - { - // reaction 1: O + OH => H + O2 - const amrex::Real k_f = - 10270000 * exp((-0.015) * logT - (-66.9278165520277) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[4]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[4] -= qdot; + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 143; ++i) { + mixture += sc[i]; } - { - // reaction 2: H2 + O => H + OH - const amrex::Real k_f = - 0.0508 * exp((2.67) * logT - (3166.2392612433) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[2]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[2] -= qdot; - wdot[4] += qdot; - } + // compute the Gibbs free energy + amrex::Real g_RT[143]; + gibbs(g_RT, T); - { - // reaction 3: H + OH => H2 + O - const amrex::Real k_f = - 0.02637 * exp((2.651) * logT - (2455.69732912703) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[4]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[2] += qdot; - wdot[4] -= qdot; - } + // reference concentration: P_atm / (RT) in inverse mol/m^3 + amrex::Real refC = 101325 / 8.31446 * invT; + amrex::Real refCinv = 1 / refC; - { - // reaction 4: H2 + OH => H + H2O - const amrex::Real k_f = - 216 * exp((1.51) * logT - (1726.03316371019) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[4]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - } + // Evaluate the kfs + amrex::Real k_f, Corr; + amrex::Real redP, F, logPred, logFcent, troe_c, troe_n, troe, F_troe; + + // reaction 0: H + O2 => O + OH + k_f = 3547000000 * exp((-0.406) * logT - (8353.39665235835) * invT); + qf[35] *= k_f; + qr[35] *= k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[3] - g_RT[4])); + // reaction 1: O + OH => H + O2 + k_f = 10270000 * exp((-0.015) * logT - (-66.9278165520277) * invT); + qf[36] *= k_f; + qr[36] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[3] + g_RT[4])); + // reaction 2: H2 + O => H + OH + k_f = 0.0508 * exp((2.67) * logT - (3166.2392612433) * invT); + qf[37] *= k_f; + qr[37] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[2] - g_RT[4])); + // reaction 3: H + OH => H2 + O + k_f = 0.02637 * exp((2.651) * logT - (2455.69732912703) * invT); + qf[38] *= k_f; + qr[38] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[2] + g_RT[4])); + // reaction 4: H2 + OH => H + H2O + k_f = 216 * exp((1.51) * logT - (1726.03316371019) * invT); + qf[39] *= k_f; + qr[39] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[4] - g_RT[5])); + // reaction 5: H + H2O => H2 + OH + k_f = 2290 * exp((1.404) * logT - (9218.92931754246) * invT); + qf[40] *= k_f; + qr[40] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[4] + g_RT[5])); + // reaction 6: H2O + O => 2 OH + k_f = 2.97 * exp((2.02) * logT - (6743.10332178324) * invT); + qf[41] *= k_f; + qr[41] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[4] + g_RT[5])); + // reaction 7: 2 OH => H2O + O + k_f = 0.1454 * exp((2.107) * logT - (-1461.34119749691) * invT); + qf[42] *= k_f; + qr[42] *= k_f * exp(-(-g_RT[2] + 2.000000 * g_RT[4] - g_RT[5])); + // reaction 8: H2 + M => 2 H + M + k_f = 45770000000000 * exp((-1.4) * logT - (52535.8199100127) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + (2.8) * sc[9]; + qf[19] *= Corr * k_f; + qr[19] *= Corr * k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1])) * (refCinv); + // reaction 9: 2 H + M => H2 + M + k_f = 114500000 * exp((-1.676) * logT - (412.63766595987) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + (2.8) * sc[9]; + qf[20] *= Corr * k_f; + qr[20] *= Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[1])) * (refC); + // reaction 10: O2 + M => 2 O + M + k_f = 442000000000 * exp((-0.634) * logT - (59832.4615641812) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + + (2.8) * sc[9] + sc[19] + (2) * sc[23]; + qf[21] *= Corr * k_f; + qr[21] *= Corr * k_f * exp(-(-2.000000 * g_RT[2] + g_RT[3])) * (refCinv); + // reaction 11: 2 O + M => O2 + M + k_f = 6165 * exp((-0.5) * logT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + + (2.8) * sc[9] + sc[19] + (2) * sc[23]; + qf[22] *= Corr * k_f; + qr[22] *= Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC); + // reaction 12: OH + M => H + O + M + k_f = 978000000000 * exp((-0.743) * logT - (51378.4215786619) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + qf[23] *= Corr * k_f; + qr[23] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[2] + g_RT[4])) * (refCinv); + // reaction 13: H + O + M => OH + M + k_f = 4714000 * exp((-1) * logT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + qf[24] *= Corr * k_f; + qr[24] *= Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[4])) * (refC); + // reaction 14: H2O + M => H + OH + M + k_f = 1.907e+17 * exp((-1.83) * logT - (59631.1748978593) * invT); + Corr = mixture + (-0.27) * sc[1] + (11) * sc[5] + sc[19] + (2) * sc[23]; + qf[25] *= Corr * k_f; + qr[25] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[4] + g_RT[5])) * (refCinv); + // reaction 15: H + OH + M => H2O + M + k_f = 45000000000 * exp((-2) * logT); + Corr = mixture + (-0.27) * sc[1] + (11) * sc[5] + sc[19] + (2) * sc[23]; + qf[26] *= Corr * k_f; + qr[26] *= Corr * k_f * exp(-(g_RT[0] + g_RT[4] - g_RT[5])) * (refC); + // reaction 16: H + O2 (+M) <=> HO2 (+M) + k_f = 1475000 * exp((0.6) * logT); + Corr = mixture + (0.3) * sc[1] + (13) * sc[5] + (0.9) * sc[8] + + (2.8) * sc[9] + sc[19] + (2) * sc[23]; + redP = Corr / k_f * 34820 * exp(-0.411 * logT - (-561.086582372262) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.5) * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + exp(-10000000000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[0] *= Corr * k_f; + qr[0] *= Corr * k_f * exp(-(g_RT[0] + g_RT[3] - g_RT[6])) * (refC); + // reaction 17: H + HO2 => H2 + O2 + k_f = 16600000 * exp(-(414.147315957284) * invT); + qf[43] *= k_f; + qr[43] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[3] + g_RT[6])); + // reaction 18: H2 + O2 => H + HO2 + k_f = 3166000 * exp((0.348) * logT - (27933.55711882) * invT); + qf[44] *= k_f; + qr[44] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[3] - g_RT[6])); + // reaction 19: H + HO2 => 2 OH + k_f = 70790000 * exp(-(148.448916412392) * invT); + qf[45] *= k_f; + qr[45] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[4] + g_RT[6])); + // reaction 20: 2 OH => H + HO2 + k_f = 20280 * exp((0.72) * logT - (18538.5019682459) * invT); + qf[46] *= k_f; + qr[46] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[4] - g_RT[6])); + // reaction 21: HO2 + O => O2 + OH + k_f = 32500000; + qf[47] *= k_f; + qr[47] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[4] + g_RT[6])); + // reaction 22: O2 + OH => HO2 + O + k_f = 3217000 * exp((0.329) * logT - (26811.3839540755) * invT); + qf[48] *= k_f; + qr[48] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[4] - g_RT[6])); + // reaction 23: HO2 + OH => H2O + O2 + k_f = 19730 * exp((0.962) * logT - (-165.25635305027) * invT); + qf[49] *= k_f; + qr[49] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[5] + g_RT[6])); + // reaction 24: H2O + O2 => HO2 + OH + k_f = 39890 * exp((1.204) * logT - (34847.7541069768) * invT); + qf[50] *= k_f; + qr[50] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[5] - g_RT[6])); + // reaction 25: H2O2 + O2 => 2 HO2 + k_f = 11360000000 * exp((-0.347) * logT - (25024.9647904687) * invT); + qf[51] *= k_f; + qr[51] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[6] + g_RT[7])); + // reaction 26: 2 HO2 => H2O2 + O2 + k_f = 103000000 * exp(-(5555.5119904841) * invT); + qf[52] *= k_f; + qr[52] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); + // reaction 27: H2O2 + O2 => 2 HO2 + k_f = 21410000 * exp((-0.347) * logT - (18759.9173011999) * invT); + qf[53] *= k_f; + qr[53] *= k_f * exp(-(g_RT[3] - 2.000000 * g_RT[6] + g_RT[7])); + // reaction 28: 2 HO2 => H2O2 + O2 + k_f = 194000 * exp(-(-709.03228211885) * invT); + qf[54] *= k_f; + qr[54] *= k_f * exp(-(-g_RT[3] + 2.000000 * g_RT[6] - g_RT[7])); + // reaction 29: H2O2 (+M) <=> 2 OH (+M) + k_f = 295100000000000 * exp(-(24370.7831249226) * invT); + Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + + (2.8) * sc[9] + sc[19] + (2) * sc[23]; + redP = Corr / k_f * 120200000000 * exp(-(22896.3582941147) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.5) * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + exp(-10000000000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[1] *= Corr * k_f; + qr[1] *= Corr * k_f * exp(-(-2.000000 * g_RT[4] + g_RT[7])) * (refCinv); + // reaction 30: H + H2O2 => H2O + OH + k_f = 24100000 * exp(-(1997.77016324474) * invT); + qf[55] *= k_f; + qr[55] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[5] + g_RT[7])); + // reaction 31: H2O + OH => H + H2O2 + k_f = 126.5 * exp((1.31) * logT - (35934.702105115) * invT); + qf[56] *= k_f; + qr[56] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[5] - g_RT[7])); + // reaction 32: H + H2O2 => H2 + HO2 + k_f = 21500 * exp((1) * logT - (3019.29999482832) * invT); + qf[57] *= k_f; + qr[57] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[6] + g_RT[7])); + // reaction 33: H2 + HO2 => H + H2O2 + k_f = 37.16 * exp((1.695) * logT - (11070.7666477038) * invT); + qf[58] *= k_f; + qr[58] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[6] - g_RT[7])); + // reaction 34: H2O2 + O => HO2 + OH + k_f = 9.55 * exp((2) * logT - (1997.77016324474) * invT); + qf[59] *= k_f; + qr[59] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[6] + g_RT[7])); + // reaction 35: HO2 + OH => H2O2 + O + k_f = 0.008568 * exp((2.676) * logT - (9339.7013173356) * invT); + qf[60] *= k_f; + qr[60] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[6] - g_RT[7])); + // reaction 36: H2O2 + OH => H2O + HO2 + k_f = 2000000 * exp(-(214.974159631776) * invT); + qf[61] *= k_f; + qr[61] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); + // reaction 37: H2O + HO2 => H2O2 + OH + k_f = 36650 * exp((0.589) * logT - (15760.7459730038) * invT); + qf[62] *= k_f; + qr[62] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[6] - g_RT[7])); + // reaction 38: H2O2 + OH => H2O + HO2 + k_f = 1700000000000 * exp(-(14799.6021413168) * invT); + qf[63] *= k_f; + qr[63] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[6] + g_RT[7])); + // reaction 39: H2O + HO2 => H2O2 + OH + k_f = 31150000000 * exp((0.589) * logT - (30343.9649480246) * invT); + qf[64] *= k_f; + qr[64] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[6] - g_RT[7])); + // reaction 40: CO + O (+M) <=> CO2 (+M) + k_f = 18000 * exp(-(1199.66853127845) * invT); + Corr = mixture + sc[1] + (5) * sc[3] + (5) * sc[5] + (0.5) * sc[8] + + (2.5) * sc[9] + sc[19] + (2) * sc[23]; + redP = + Corr / k_f * 1350000000000 * exp(-2.788 * logT - (2108.98104638758) * invT); + Corr = redP / (1. + redP); + qf[17] *= Corr * k_f; + qr[17] *= Corr * k_f * exp(-(g_RT[2] + g_RT[8] - g_RT[9])) * (refC); + // reaction 41: CO + O2 => CO2 + O + k_f = 1050000 * exp(-(21406.8369633328) * invT); + qf[65] *= k_f; + qr[65] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[8] - g_RT[9])); + // reaction 42: CO2 + O => CO + O2 + k_f = 8035000000 * exp((-0.8) * logT - (25779.7897891758) * invT); + qf[66] *= k_f; + qr[66] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[8] + g_RT[9])); + // reaction 43: CO + OH => CO2 + H + k_f = 0.223 * exp((1.89) * logT - (-582.724899001865) * invT); + qf[67] *= k_f; + qr[67] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[8] - g_RT[9])); + // reaction 44: CO2 + H => CO + OH + k_f = 589600 * exp((0.699) * logT - (12208.0363124225) * invT); + qf[68] *= k_f; + qr[68] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[8] + g_RT[9])); + // reaction 45: CO + HO2 => CO2 + OH + k_f = 30100000 * exp(-(11573.9833135086) * invT); + qf[69] *= k_f; + qr[69] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[8] - g_RT[9])); + // reaction 46: CO2 + OH => CO + HO2 + k_f = 22800000000 * exp((-0.47) * logT - (42758.320093427) * invT); + qf[70] *= k_f; + qr[70] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[8] + g_RT[9])); + // reaction 47: HCO + M => CO + H + M + k_f = 475000 * exp((0.66) * logT - (7482.83182051618) * invT); + Corr = mixture + sc[1] + (11) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + qf[27] *= Corr * k_f; + qr[27] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[8] + g_RT[11])) * (refCinv); + // reaction 48: CO + H + M => HCO + M + k_f = 0.03582 * exp((1.041) * logT - (-230.120981272498) * invT); + Corr = mixture + sc[1] + (11) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + qf[28] *= Corr * k_f; + qr[28] *= Corr * k_f * exp(-(g_RT[0] + g_RT[8] - g_RT[11])) * (refC); + // reaction 49: HCO + O2 => CO + HO2 + k_f = 7580000 * exp(-(206.318832979935) * invT); + qf[71] *= k_f; + qr[71] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[8] + g_RT[11])); + // reaction 50: CO + HO2 => HCO + O2 + k_f = 1198000 * exp((0.309) * logT - (17084.2058040702) * invT); + qf[72] *= k_f; + qr[72] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[8] - g_RT[11])); + // reaction 51: H + HCO => CO + H2 + k_f = 73400000; + qf[73] *= k_f; + qr[73] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[8] + g_RT[11])); + // reaction 52: CO + H2 => H + HCO + k_f = 2212000 * exp((0.656) * logT - (44398.8064239504) * invT); + qf[74] *= k_f; + qr[74] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[8] - g_RT[11])); + // reaction 53: HCO + O => CO + OH + k_f = 30200000; + qf[75] *= k_f; + qr[75] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[8] + g_RT[11])); + // reaction 54: CO + OH => HCO + O + k_f = 472500 * exp((0.638) * logT - (43689.2709251658) * invT); + qf[76] *= k_f; + qr[76] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[8] - g_RT[11])); + // reaction 55: HCO + O => CO2 + H + k_f = 30000000; + qf[77] *= k_f; + qr[77] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[9] + g_RT[11])); + // reaction 56: CO2 + H => HCO + O + k_f = 1241000000000 * exp((-0.553) * logT - (56460.9099032895) * invT); + qf[78] *= k_f; + qr[78] *= k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[9] - g_RT[11])); + // reaction 57: HCO + OH => CO + H2O + k_f = 102000000; + qf[79] *= k_f; + qr[79] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[8] + g_RT[11])); + // reaction 58: CO + H2O => HCO + OH + k_f = 32590000 * exp((0.551) * logT - (51881.6382444666) * invT); + qf[80] *= k_f; + qr[80] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[8] - g_RT[11])); + // reaction 59: CH3 + HCO => CH4 + CO + k_f = 26500000; + qf[81] *= k_f; + qr[81] *= k_f * exp(-(-g_RT[8] + g_RT[11] - g_RT[19] + g_RT[20])); + // reaction 60: CH4 + CO => CH3 + HCO + k_f = 728600000 * exp((0.211) * logT - (45173.7600892897) * invT); + qf[82] *= k_f; + qr[82] *= k_f * exp(-(g_RT[8] - g_RT[11] + g_RT[19] - g_RT[20])); + // reaction 61: HCO + HO2 => CH2O + O2 + k_f = 249900000 * exp((-0.061) * logT - (7004.7759880017) * invT); + qf[83] *= k_f; + qr[83] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[10] + g_RT[11])); + // reaction 62: CH2O + O2 => HCO + HO2 + k_f = 8070000000 * exp(-(26881.8342872881) * invT); + qf[84] *= k_f; + qr[84] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[10] - g_RT[11])); + // reaction 63: HCO + HO2 => CO2 + H + OH + k_f = 30000000; + qf[85] *= k_f; + qr[85] *= + k_f * exp(-(-g_RT[0] - g_RT[4] + g_RT[6] - g_RT[9] + g_RT[11])) * (refCinv); + // reaction 64: O2CHO => HCO + O2 + k_f = 9.959e+15 * exp((-1.126) * logT - (20631.8832979935) * invT); + qf[86] *= k_f; + qr[86] *= k_f * exp(-(-g_RT[3] - g_RT[11] + g_RT[13])) * (refCinv); + // reaction 65: HCO + O2 => O2CHO + k_f = 120000 * exp(-(-553.538332385192) * invT); + qf[87] *= k_f; + qr[87] *= k_f * exp(-(g_RT[3] + g_RT[11] - g_RT[13])) * (refC); + // reaction 66: CH2O + O2CHO => HCO + HO2CHO + k_f = 1990000 * exp(-(5867.50632328303) * invT); + qf[88] *= k_f; + qr[88] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[12] + g_RT[13])); + // reaction 67: HCO + HO2CHO => CH2O + O2CHO + k_f = 390800000 * exp((-0.909) * logT - (5942.98882315374) * invT); + qf[89] *= k_f; + qr[89] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[12] - g_RT[13])); + // reaction 68: HO2CHO => OCHO + OH + k_f = 501000000000000 * exp(-(20204.1491320595) * invT); + qf[90] *= k_f; + qr[90] *= k_f * exp(-(-g_RT[4] + g_RT[12] - g_RT[14])) * (refCinv); + // reaction 69: OCHO + OH => HO2CHO + k_f = 385.6 * exp((1.532) * logT - (-3206.49659450767) * invT); + qf[91] *= k_f; + qr[91] *= k_f * exp(-(g_RT[4] - g_RT[12] + g_RT[14])) * (refC); + // reaction 70: OCHO + M => CO2 + H + M + k_f = 531800000 * exp((-0.353) * logT - (8846.54898484697) * invT); + Corr = mixture; + qf[29] *= Corr * k_f; + qr[29] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[9] + g_RT[14])) * (refCinv); + // reaction 71: CO2 + H + M => OCHO + M + k_f = 75 * exp(-(14593.2833083369) * invT); + Corr = mixture; + qf[30] *= Corr * k_f; + qr[30] *= Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[14])) * (refC); + // reaction 72: CH2O + CO => 2 HCO + k_f = 91860000 * exp((0.37) * logT - (36754.9452703767) * invT); + qf[92] *= k_f; + qr[92] *= k_f * exp(-(g_RT[8] + g_RT[10] - 2.000000 * g_RT[11])); + // reaction 73: 2 HCO => CH2O + CO + k_f = 18000000; + qf[93] *= k_f; + qr[93] *= k_f * exp(-(-g_RT[8] - g_RT[10] + 2.000000 * g_RT[11])); + // reaction 74: 2 HCO => 2 CO + H2 + k_f = 3000000; + qf[94] *= k_f; + qr[94] *= k_f * exp(-(-g_RT[1] - 2.000000 * g_RT[8] + 2.000000 * g_RT[11])) * + (refCinv); + // reaction 75: H + HCO (+M) <=> CH2O (+M) + k_f = 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = + Corr / k_f * 1350000000000 * exp(-2.57 * logT - (717.083748771726) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2176) * exp(-T * 0.003690036900369) + + 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[2] *= Corr * k_f; + qr[2] *= Corr * k_f * exp(-(g_RT[0] - g_RT[10] + g_RT[11])) * (refC); + // reaction 76: CO + H2 (+M) <=> CH2O (+M) + k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = Corr / k_f * 5.07e+15 * exp(-3.42 * logT - (42445.3193272965) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.0679999999999999) * exp(-T * 0.0050761421319797) + + 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[3] *= Corr * k_f; + qr[3] *= Corr * k_f * exp(-(g_RT[1] + g_RT[8] - g_RT[10])) * (refC); + // reaction 77: CH2O + OH => H2O + HCO + k_f = 78.2 * exp((1.63) * logT - (-530.893582423979) * invT); + qf[95] *= k_f; + qr[95] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[10] - g_RT[11])); + // reaction 78: H2O + HCO => CH2O + OH + k_f = 4.896 * exp((1.811) * logT - (14608.379808311) * invT); + qf[96] *= k_f; + qr[96] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[10] + g_RT[11])); + // reaction 79: CH2O + H => H2 + HCO + k_f = 57.4 * exp((1.9) * logT - (1378.81366430493) * invT); + qf[97] *= k_f; + qr[97] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[10] - g_RT[11])); + // reaction 80: H2 + HCO => CH2O + H + k_f = 0.339 * exp((2.187) * logT - (9022.67481787862) * invT); + qf[98] *= k_f; + qr[98] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[10] + g_RT[11])); + // reaction 81: CH2O + O => HCO + OH + k_f = 6260 * exp((1.15) * logT - (1137.26966471867) * invT); + qf[99] *= k_f; + qr[99] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[10] - g_RT[11])); + // reaction 82: HCO + OH => CH2O + O + k_f = 19.19 * exp((1.418) * logT - (8071.5953195077) * invT); + qf[100] *= k_f; + qr[100] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[10] + g_RT[11])); + // reaction 83: CH2O + CH3 => CH4 + HCO + k_f = 3.83e-05 * exp((3.36) * logT - (2169.87026294995) * invT); + qf[101] *= k_f; + qr[101] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[19] + g_RT[20])); + // reaction 84: CH4 + HCO => CH2O + CH3 + k_f = 0.0002063 * exp((3.201) * logT - (10587.6786485313) * invT); + qf[102] *= k_f; + qr[102] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[19] - g_RT[20])); + // reaction 85: CH2O + HO2 => H2O2 + HCO + k_f = 7.1e-09 * exp((4.517) * logT - (3311.16566099506) * invT); + qf[103] *= k_f; + qr[103] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[10] - g_RT[11])); + // reaction 86: H2O2 + HCO => CH2O + HO2 + k_f = 2.426e-08 * exp((4.108) * logT - (2903.05694502743) * invT); + qf[104] *= k_f; + qr[104] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[10] + g_RT[11])); + // reaction 87: CH3O (+M) <=> CH2O + H (+M) + k_f = 68000000000000 * exp(-(13169.1801441095) * invT); + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = Corr / k_f * 1.867e+19 * exp(-3 * logT - (12231.6874957153) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.1) * exp(-T * 0.0004) + 0.9 * exp(-T * 0.000769230769230769) + + exp(-1e+99 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[4] *= Corr * k_f; + qr[4] *= Corr * k_f * exp(-(-g_RT[0] - g_RT[10] + g_RT[16])) * (refCinv); + // reaction 88: CH3O + O2 => CH2O + HO2 + k_f = 4.38e-25 * exp((9.5) * logT - (-2768.19487859176) * invT); + qf[105] *= k_f; + qr[105] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[10] + g_RT[16])); + // reaction 89: CH2O + HO2 => CH3O + O2 + k_f = 1.416e-26 * exp((9.816) * logT - (10607.8073151635) * invT); + qf[106] *= k_f; + qr[106] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[10] - g_RT[16])); + // reaction 90: CH3 + CH3O => CH2O + CH4 + k_f = 12000000; + qf[107] *= k_f; + qr[107] *= k_f * exp(-(-g_RT[10] + g_RT[16] - g_RT[19] + g_RT[20])); + // reaction 91: CH2O + CH4 => CH3 + CH3O + k_f = 67490000 * exp((0.218) * logT - (41671.3720952888) * invT); + qf[108] *= k_f; + qr[108] *= k_f * exp(-(g_RT[10] - g_RT[16] + g_RT[19] - g_RT[20])); + // reaction 92: CH3O + H => CH2O + H2 + k_f = 20000000; + qf[109] *= k_f; + qr[109] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[10] + g_RT[16])); + // reaction 93: CH2O + H2 => CH3O + H + k_f = 123300 * exp((0.664) * logT - (40896.4184299496) * invT); + qf[110] *= k_f; + qr[110] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[10] - g_RT[16])); + // reaction 94: CH3O + HO2 => CH2O + H2O2 + k_f = 301000; + qf[111] *= k_f; + qr[111] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[10] + g_RT[16])); + // reaction 95: CH2O + H2O2 => CH3O + HO2 + k_f = 1074000 * exp((-0.031) * logT - (32844.9517770741) * invT); + qf[112] *= k_f; + qr[112] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[10] - g_RT[16])); + // reaction 96: CH2O + H (+M) <=> CH2OH (+M) + k_f = 540000 * exp((0.454) * logT - (1811.57999689699) * invT); + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = Corr / k_f * 1.27e+20 * exp(-4.82 * logT - (3286.00482770482) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.2813) * exp(-T * 0.00970873786407767) + + 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[5] *= Corr * k_f; + qr[5] *= Corr * k_f * exp(-(g_RT[0] + g_RT[10] - g_RT[15])) * (refC); + // reaction 97: CH2OH + O2 => CH2O + HO2 + k_f = 1510000000 * exp((-1) * logT); + qf[113] *= k_f; + qr[113] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[10] + g_RT[15])); + // reaction 98: CH2O + HO2 => CH2OH + O2 + k_f = 197500000 * exp((-0.58) * logT - (10094.5263160427) * invT); + qf[114] *= k_f; + qr[114] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[10] - g_RT[15])); + // reaction 99: CH2OH + O2 => CH2O + HO2 + k_f = 241000000 * exp(-(2524.63801234228) * invT); + qf[115] *= k_f; + qr[115] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[10] + g_RT[15])); + // reaction 100: CH2O + HO2 => CH2OH + O2 + k_f = 31520000 * exp((0.42) * logT - (12620.6739783824) * invT); + qf[116] *= k_f; + qr[116] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[10] - g_RT[15])); + // reaction 101: CH2OH + H => CH2O + H2 + k_f = 6000000; + qf[117] *= k_f; + qr[117] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[10] + g_RT[15])); + // reaction 102: CH2O + H2 => CH2OH + H + k_f = 149700 * exp((0.768) * logT - (37615.4457689028) * invT); + qf[118] *= k_f; + qr[118] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[10] - g_RT[15])); + // reaction 103: CH2OH + HO2 => CH2O + H2O2 + k_f = 12000000; + qf[119] *= k_f; + qr[119] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[10] + g_RT[15])); + // reaction 104: CH2O + H2O2 => CH2OH + HO2 + k_f = 173200000 * exp((0.073) * logT - (29563.9791160273) * invT); + qf[120] *= k_f; + qr[120] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[10] - g_RT[15])); + // reaction 105: CH2OH + HCO => 2 CH2O + k_f = 180000000; + qf[121] *= k_f; + qr[121] *= k_f * exp(-(-2.000000 * g_RT[10] + g_RT[11] + g_RT[15])); + // reaction 106: 2 CH2O => CH2OH + HCO + k_f = 760200000 * exp((0.481) * logT - (29971.5846153291) * invT); + qf[122] *= k_f; + qr[122] *= k_f * exp(-(2.000000 * g_RT[10] - g_RT[11] - g_RT[15])); + // reaction 107: CH2OH + OH => CH2O + H2O + k_f = 24000000; + qf[123] *= k_f; + qr[123] *= k_f * exp(-(g_RT[4] - g_RT[5] - g_RT[10] + g_RT[15])); + // reaction 108: CH2O + H2O => CH2OH + OH + k_f = 6347000 * exp((0.662) * logT - (45108.3419227351) * invT); + qf[124] *= k_f; + qr[124] *= k_f * exp(-(-g_RT[4] + g_RT[5] + g_RT[10] - g_RT[15])); + // reaction 109: CH2OH + O => CH2O + OH + k_f = 42000000; + qf[125] *= k_f; + qr[125] *= k_f * exp(-(g_RT[2] - g_RT[4] - g_RT[10] + g_RT[15])); + // reaction 110: CH2O + OH => CH2OH + O + k_f = 543800 * exp((0.749) * logT - (36905.9102701181) * invT); + qf[126] *= k_f; + qr[126] *= k_f * exp(-(-g_RT[2] + g_RT[4] + g_RT[10] - g_RT[15])); + // reaction 111: CH3 + H (+M) <=> CH4 (+M) + k_f = 12700000000 * exp((-0.6) * logT - (192.731983003208) * invT); + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = Corr / k_f * 2.477e+21 * exp(-4.76 * logT - (1229.86153122673) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.217) * exp(-T * 0.0135135135135135) + + 0.783 * exp(-T * 0.000340136054421769) + exp(-6960 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[6] *= Corr * k_f; + qr[6] *= Corr * k_f * exp(-(g_RT[0] - g_RT[19] + g_RT[20])) * (refC); + // reaction 112: CH4 + H => CH3 + H2 + k_f = 0.614 * exp((2.5) * logT - (4824.33817506985) * invT); + qf[127] *= k_f; + qr[127] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[19] - g_RT[20])); + // reaction 113: CH3 + H2 => CH4 + H + k_f = 0.000673 * exp((2.946) * logT - (4049.38450973058) * invT); + qf[128] *= k_f; + qr[128] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[19] + g_RT[20])); + // reaction 114: CH4 + OH => CH3 + H2O + k_f = 0.0583 * exp((2.6) * logT - (1102.04449811234) * invT); + qf[129] *= k_f; + qr[129] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[19] - g_RT[20])); + // reaction 115: CH3 + H2O => CH4 + OH + k_f = 0.0006776 * exp((2.94) * logT - (7819.98698660534) * invT); + qf[130] *= k_f; + qr[130] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[19] + g_RT[20])); + // reaction 116: CH4 + O => CH3 + OH + k_f = 1020 * exp((1.5) * logT - (4327.66332592059) * invT); + qf[131] *= k_f; + qr[131] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[19] - g_RT[20])); + // reaction 117: CH3 + OH => CH4 + O + k_f = 0.5804 * exp((1.927) * logT - (2842.16772846506) * invT); + qf[132] *= k_f; + qr[132] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[19] + g_RT[20])); + // reaction 118: CH4 + HO2 => CH3 + H2O2 + k_f = 1.13e-05 * exp((3.74) * logT - (10572.5821485572) * invT); + qf[133] *= k_f; + qr[133] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[19] - g_RT[20])); + // reaction 119: CH3 + H2O2 => CH4 + HO2 + k_f = 7.166e-06 * exp((3.491) * logT - (1745.15539701077) * invT); + qf[134] *= k_f; + qr[134] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[19] + g_RT[20])); + // reaction 120: CH2 + CH4 => 2 CH3 + k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); + qf[135] *= k_f; + qr[135] *= k_f * exp(-(g_RT[19] - 2.000000 * g_RT[20] + g_RT[21])); + // reaction 121: 2 CH3 => CH2 + CH4 + k_f = 1.736 * exp((1.868) * logT - (6531.75232214526) * invT); + qf[136] *= k_f; + qr[136] *= k_f * exp(-(-g_RT[19] + 2.000000 * g_RT[20] - g_RT[21])); + // reaction 122: CH3 + OH => CH2O + H2 + k_f = 8000 * exp((0.5) * logT - (-883.145248487283) * invT); + qf[137] *= k_f; + qr[137] *= k_f * exp(-(-g_RT[1] + g_RT[4] - g_RT[10] + g_RT[20])); + // reaction 123: CH2O + H2 => CH3 + OH + k_f = 1066000 * exp((0.322) * logT - (34324.4087745399) * invT); + qf[138] *= k_f; + qr[138] *= k_f * exp(-(g_RT[1] - g_RT[4] + g_RT[10] - g_RT[20])); + // reaction 124: CH3 + OH => CH2(S) + H2O + k_f = 450800000000 * exp((-1.34) * logT - (713.058015445288) * invT); + qf[139] *= k_f; + qr[139] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[20] - g_RT[22])); + // reaction 125: CH2(S) + H2O => CH3 + OH + k_f = 16540000000 * exp((-0.855) * logT - (522.842115771104) * invT); + qf[140] *= k_f; + qr[140] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[20] + g_RT[22])); + // reaction 126: CH3 + OH => CH3O + H + k_f = 69.43 * exp((1.343) * logT - (5636.02665701286) * invT); + qf[141] *= k_f; + qr[141] *= k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[16] + g_RT[20])); + // reaction 127: CH3O + H => CH3 + OH + k_f = 1500000 * exp((0.5) * logT - (-55.3538332385192) * invT); + qf[142] *= k_f; + qr[142] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[16] - g_RT[20])); + // reaction 128: CH3 + OH => CH2OH + H + k_f = 30.9 * exp((1.596) * logT - (2267.49429611607) * invT); + qf[143] *= k_f; + qr[143] *= k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[15] + g_RT[20])); + // reaction 129: CH2OH + H => CH3 + OH + k_f = 165000 * exp((0.65) * logT - (-142.91353308854) * invT); + qf[144] *= k_f; + qr[144] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[15] - g_RT[20])); + // reaction 130: CH3 + OH => CH2 + H2O + k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); + qf[145] *= k_f; + qr[145] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[20] - g_RT[21])); + // reaction 131: CH2 + H2O => CH3 + OH + k_f = 0.9224 * exp((2.072) * logT - (7075.22632121436) * invT); + qf[146] *= k_f; + qr[146] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[20] + g_RT[21])); + // reaction 132: CH3 + HO2 => CH3O + OH + k_f = 1000000 * exp((0.269) * logT - (-345.961457740745) * invT); + qf[147] *= k_f; + qr[147] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[16] + g_RT[20])); + // reaction 133: CH3O + OH => CH3 + HO2 + k_f = 6190000 * exp((0.147) * logT - (12353.9691455059) * invT); + qf[148] *= k_f; + qr[148] *= k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[16] - g_RT[20])); + // reaction 134: CH3 + HO2 => CH4 + O2 + k_f = 0.116 * exp((2.23) * logT - (-1520.72076406186) * invT); + qf[149] *= k_f; + qr[149] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[19] + g_RT[20])); + // reaction 135: CH4 + O2 => CH3 + HO2 + k_f = 20.18 * exp((2.132) * logT - (26776.1587874691) * invT); + qf[150] *= k_f; + qr[150] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[19] - g_RT[20])); + // reaction 136: CH3 + O => CH2O + H + k_f = 55400000 * exp((0.05) * logT - (-68.4374665494419) * invT); + qf[151] *= k_f; + qr[151] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[10] + g_RT[20])); + // reaction 137: CH2O + H => CH3 + O + k_f = 3830000000 * exp((-0.147) * logT - (34425.0521077009) * invT); + qf[152] *= k_f; + qr[152] *= k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[10] - g_RT[20])); + // reaction 138: CH3 + O2 => CH3O + O + k_f = 7546000 * exp(-(14251.0959755897) * invT); + qf[153] *= k_f; + qr[153] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[16] + g_RT[20])); + // reaction 139: CH3O + O => CH3 + O2 + k_f = 471800000 * exp((-0.451) * logT - (144.926399751759) * invT); + qf[154] *= k_f; + qr[154] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[16] - g_RT[20])); + // reaction 140: CH3 + O2 => CH2O + OH + k_f = 2.641e-06 * exp((3.283) * logT - (4078.57107634725) * invT); + qf[155] *= k_f; + qr[155] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[10] + g_RT[20])); + // reaction 141: CH2O + OH => CH3 + O2 + k_f = 5.285e-07 * exp((3.477) * logT - (30152.7426150188) * invT); + qf[156] *= k_f; + qr[156] *= k_f * exp(-(-g_RT[3] + g_RT[4] + g_RT[10] - g_RT[20])); + // reaction 142: CH3 + O2 (+M) <=> CH3O2 (+M) + k_f = 7812 * exp((0.9) * logT); + Corr = mixture; + redP = Corr / k_f * 6850000000000 * exp(-3 * logT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4) * exp(-T * 0.001) + 0.6 * exp(-T * 0.0142857142857143) + + exp(-1700 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[7] *= Corr * k_f; + qr[7] *= Corr * k_f * exp(-(g_RT[3] - g_RT[18] + g_RT[20])) * (refC); + // reaction 143: CH2O + CH3O2 => CH3O2H + HCO + k_f = 1990000 * exp(-(5867.50632328303) * invT); + qf[157] *= k_f; + qr[157] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[17] + g_RT[18])); + // reaction 144: CH3O2H + HCO => CH2O + CH3O2 + k_f = 132300000 * exp((-0.853) * logT - (4659.2831086859) * invT); + qf[158] *= k_f; + qr[158] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[17] - g_RT[18])); + // reaction 145: CH3O2 + CH4 => CH3 + CH3O2H + k_f = 181000 * exp(-(9299.44398407122) * invT); + qf[159] *= k_f; + qr[159] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[19] - g_RT[20])); + // reaction 146: CH3 + CH3O2H => CH3O2 + CH4 + k_f = 2233000 * exp((-0.694) * logT - (-329.606916102091) * invT); + qf[160] *= k_f; + qr[160] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[19] + g_RT[20])); + // reaction 147: CH3 + CH3O2 => 2 CH3O + k_f = 5080000 * exp(-(-710.038715450459) * invT); + qf[161] *= k_f; + qr[161] *= k_f * exp(-(-2.000000 * g_RT[16] + g_RT[18] + g_RT[20])); + // reaction 148: 2 CH3O => CH3 + CH3O2 + k_f = 1967000 * exp((0.176) * logT - (14125.2918091385) * invT); + qf[162] *= k_f; + qr[162] *= k_f * exp(-(2.000000 * g_RT[16] - g_RT[18] - g_RT[20])); + // reaction 149: CH3O2 + HO2 => CH3O2H + O2 + k_f = 247000 * exp(-(-790.05016531341) * invT); + qf[163] *= k_f; + qr[163] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[17] + g_RT[18])); + // reaction 150: CH3O2H + O2 => CH3O2 + HO2 + k_f = 530200000 * exp((-0.792) * logT - (17874.2559693836) * invT); + qf[164] *= k_f; + qr[164] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[17] - g_RT[18])); + // reaction 151: 2 CH3O2 => 2 CH3O + O2 + k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + qf[165] *= k_f; + qr[165] *= k_f * + exp(-(-g_RT[3] - 2.000000 * g_RT[16] + 2.000000 * g_RT[18])) * + (refCinv); + // reaction 152: CH3O2 + H => CH3O + OH + k_f = 96000000; + qf[166] *= k_f; + qr[166] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[16] + g_RT[18])); + // reaction 153: CH3O + OH => CH3O2 + H + k_f = 1720 * exp((1.019) * logT - (20521.1756315165) * invT); + qf[167] *= k_f; + qr[167] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[16] - g_RT[18])); + // reaction 154: CH3O2 + O => CH3O + O2 + k_f = 36000000; + qf[168] *= k_f; + qr[168] *= k_f * exp(-(g_RT[2] - g_RT[3] - g_RT[16] + g_RT[18])); + // reaction 155: CH3O + O2 => CH3O2 + O + k_f = 222900 * exp((0.628) * logT - (28945.0226170875) * invT); + qf[169] *= k_f; + qr[169] *= k_f * exp(-(-g_RT[2] + g_RT[3] + g_RT[16] - g_RT[18])); + // reaction 156: CH3O2H => CH3O + OH + k_f = 631000000000000 * exp(-(21286.0649635396) * invT); + qf[170] *= k_f; + qr[170] *= k_f * exp(-(-g_RT[4] - g_RT[16] + g_RT[17])) * (refCinv); + // reaction 157: CH3O + OH => CH3O2H + k_f = 2.514 * exp((1.883) * logT - (-1446.74791418857) * invT); + qf[171] *= k_f; + qr[171] *= k_f * exp(-(g_RT[4] + g_RT[16] - g_RT[17])) * (refC); + // reaction 158: CH2(S) => CH2 + k_f = 10000000000000; + qf[172] *= k_f; + qr[172] *= k_f * exp(-(-g_RT[21] + g_RT[22])); + // reaction 159: CH2 => CH2(S) + k_f = 4488000000000 * exp((-0.013) * logT - (4539.01432555857) * invT); + qf[173] *= k_f; + qr[173] *= k_f * exp(-(g_RT[21] - g_RT[22])); + // reaction 160: CH2(S) + CH4 => 2 CH3 + k_f = 16000000 * exp(-(-286.83349950869) * invT); + qf[174] *= k_f; + qr[174] *= k_f * exp(-(g_RT[19] - 2.000000 * g_RT[20] + g_RT[22])); + // reaction 161: 2 CH3 => CH2(S) + CH4 + k_f = 5067000 * exp((-0.145) * logT - (6622.33132199011) * invT); + qf[175] *= k_f; + qr[175] *= k_f * exp(-(-g_RT[19] + 2.000000 * g_RT[20] - g_RT[22])); + // reaction 162: CH2(S) + O2 => CO + H + OH + k_f = 70000000; + qf[176] *= k_f; + qr[176] *= + k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[4] - g_RT[8] + g_RT[22])) * (refCinv); + // reaction 163: CH2(S) + H2 => CH3 + H + k_f = 70000000; + qf[177] *= k_f; + qr[177] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[20] + g_RT[22])); + // reaction 164: CH3 + H => CH2(S) + H2 + k_f = 20220000000 * exp((-0.591) * logT - (7684.11848683807) * invT); + qf[178] *= k_f; + qr[178] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[20] - g_RT[22])); + // reaction 165: CH2(S) + H => CH2 + H + k_f = 30000000; + qf[179] *= k_f; + qr[179] *= k_f * exp(-(g_RT[0] - g_RT[0] - g_RT[21] + g_RT[22])); + // reaction 166: CH2 + H => CH2(S) + H + k_f = 13460000 * exp((-0.013) * logT - (4539.01432555857) * invT); + qf[180] *= k_f; + qr[180] *= k_f * exp(-(g_RT[0] - g_RT[0] + g_RT[21] - g_RT[22])); + // reaction 167: CH2(S) + O => CO + 2 H + k_f = 30000000; + qf[181] *= k_f; + qr[181] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] - g_RT[8] + g_RT[22])) * + (refCinv); + // reaction 168: CH2(S) + OH => CH2O + H + k_f = 30000000; + qf[182] *= k_f; + qr[182] *= k_f * exp(-(-g_RT[0] + g_RT[4] - g_RT[10] + g_RT[22])); + // reaction 169: CH2O + H => CH2(S) + OH + k_f = 1154000000000 * exp((-0.77) * logT - (42889.1564265363) * invT); + qf[183] *= k_f; + qr[183] *= k_f * exp(-(g_RT[0] - g_RT[4] + g_RT[10] - g_RT[22])); + // reaction 170: CH2(S) + CO2 => CH2O + CO + k_f = 3000000; + qf[184] *= k_f; + qr[184] *= k_f * exp(-(-g_RT[8] + g_RT[9] - g_RT[10] + g_RT[22])); + // reaction 171: CH2O + CO => CH2(S) + CO2 + k_f = 43660 * exp((0.421) * logT - (30097.3887817803) * invT); + qf[185] *= k_f; + qr[185] *= k_f * exp(-(g_RT[8] - g_RT[9] + g_RT[10] - g_RT[22])); + // reaction 172: CH2 + H (+M) <=> CH3 (+M) + k_f = 25000000000 * exp((-0.8) * logT); + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = Corr / k_f * 3.2e+15 * exp(-3.14 * logT - (618.956498939805) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.32) * exp(-T * 0.0128205128205128) + + 0.68 * exp(-T * 0.00050125313283208) + exp(-5590 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[8] *= Corr * k_f; + qr[8] *= Corr * k_f * exp(-(g_RT[0] - g_RT[20] + g_RT[21])) * (refC); + // reaction 173: CH2 + O2 => CH2O + O + k_f = 2400000 * exp(-(754.82499870708) * invT); + qf[186] *= k_f; + qr[186] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[10] + g_RT[21])); + // reaction 174: CH2O + O => CH2 + O2 + k_f = 595500000 * exp((-0.365) * logT - (30686.1522807718) * invT); + qf[187] *= k_f; + qr[187] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[10] - g_RT[21])); + // reaction 175: CH2 + O2 => CO2 + 2 H + k_f = 5800000 * exp(-(754.82499870708) * invT); + qf[188] *= k_f; + qr[188] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[3] - g_RT[9] + g_RT[21])) * + (refCinv); + // reaction 176: CH2 + O2 => CO + H + OH + k_f = 5000000 * exp(-(754.82499870708) * invT); + qf[189] *= k_f; + qr[189] *= + k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[4] - g_RT[8] + g_RT[21])) * (refCinv); + // reaction 177: CH2 + O => CO + 2 H + k_f = 50000000; + qf[190] *= k_f; + qr[190] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] - g_RT[8] + g_RT[21])) * + (refCinv); + // reaction 178: 2 CH3 (+M) <=> C2H6 (+M) + k_f = 92140000000 * exp((-1.17) * logT - (319.945156118641) * invT); + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = + Corr / k_f * 1.135e+24 * exp(-5.246 * logT - (857.984415197047) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.595) * exp(-T * 0.000892857142857143) + + 0.405 * exp(-T * 0.014367816091954) + exp(-10000000000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[9] *= Corr * k_f; + qr[9] *= Corr * k_f * exp(-(2.000000 * g_RT[20] - g_RT[23])) * (refC); + // reaction 179: C2H5 + H (+M) <=> C2H6 (+M) + k_f = 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = Corr / k_f * 1.99e+29 * exp(-7.08 * logT - (3364.00341090455) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.158) * exp(-T * 0.008) + 0.842 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[10] *= Corr * k_f; + qr[10] *= Corr * k_f * exp(-(g_RT[0] - g_RT[23] + g_RT[24])) * (refC); + // reaction 180: C2H6 + H => C2H5 + H2 + k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); + qf[191] *= k_f; + qr[191] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[23] - g_RT[24])); + // reaction 181: C2H5 + H2 => C2H6 + H + k_f = 0.01062 * exp((2.582) * logT - (4911.39465825406) * invT); + qf[192] *= k_f; + qr[192] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[23] + g_RT[24])); + // reaction 182: C2H6 + O => C2H5 + OH + k_f = 3.55 * exp((2.4) * logT - (2933.75316164152) * invT); + qf[193] *= k_f; + qr[193] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[23] - g_RT[24])); + // reaction 183: C2H5 + OH => C2H6 + O + k_f = 0.0001702 * exp((3.063) * logT - (3345.38439426978) * invT); + qf[194] *= k_f; + qr[194] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[23] + g_RT[24])); + // reaction 184: C2H6 + OH => C2H5 + H2O + k_f = 14.8 * exp((1.9) * logT - (478.055832514484) * invT); + qf[195] *= k_f; + qr[195] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[23] - g_RT[24])); + // reaction 185: C2H5 + H2O => C2H6 + OH + k_f = 0.0145 * exp((2.476) * logT - (9093.12515109128) * invT); + qf[196] *= k_f; + qr[196] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[23] + g_RT[24])); + // reaction 186: C2H6 + O2 => C2H5 + HO2 + k_f = 60300000 * exp(-(26101.8484552908) * invT); + qf[197] *= k_f; + qr[197] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[23] - g_RT[24])); + // reaction 187: C2H5 + HO2 => C2H6 + O2 + k_f = 29210 * exp((0.334) * logT - (-298.407482822199) * invT); + qf[198] *= k_f; + qr[198] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[23] + g_RT[24])); + // reaction 188: C2H6 + CH3 => C2H5 + CH4 + k_f = 1.51e-13 * exp((6) * logT - (3042.95117812114) * invT); + qf[199] *= k_f; + qr[199] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[23] - g_RT[24])); + // reaction 189: C2H5 + CH4 => C2H6 + CH3 + k_f = 1.273e-14 * exp((6.236) * logT - (4940.07800820493) * invT); + qf[200] *= k_f; + qr[200] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[23] + g_RT[24])); + // reaction 190: C2H6 + HO2 => C2H5 + H2O2 + k_f = 3.46e-05 * exp((3.61) * logT - (8514.42598541586) * invT); + qf[201] *= k_f; + qr[201] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[23] - g_RT[24])); + // reaction 191: C2H5 + H2O2 => C2H6 + HO2 + k_f = 1.849e-06 * exp((3.597) * logT - (1585.63571395067) * invT); + qf[202] *= k_f; + qr[202] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[23] + g_RT[24])); + // reaction 192: C2H6 + CH3O2 => C2H5 + CH3O2H + k_f = 1.94e-05 * exp((3.64) * logT - (8605.00498526071) * invT); + qf[203] *= k_f; + qr[203] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[23] - g_RT[24])); + // reaction 193: C2H5 + CH3O2H => C2H6 + CH3O2 + k_f = 2.017e-05 * exp((3.182) * logT - (872.577698505384) * invT); + qf[204] *= k_f; + qr[204] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[23] + g_RT[24])); + // reaction 194: C2H6 + CH2(S) => C2H5 + CH3 + k_f = 120000000; + qf[205] *= k_f; + qr[205] *= k_f * exp(-(-g_RT[20] + g_RT[22] + g_RT[23] - g_RT[24])); + // reaction 195: C2H5 + CH3 => C2H6 + CH2(S) + k_f = 3203000 * exp((0.091) * logT - (8806.29165158259) * invT); + qf[206] *= k_f; + qr[206] *= k_f * exp(-(g_RT[20] - g_RT[22] - g_RT[23] + g_RT[24])); + // reaction 196: C2H4 + H (+M) <=> C2H5 (+M) + k_f = 1081000 * exp((0.454) * logT - (916.860765096199) * invT); + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = Corr / k_f * 1.2e+30 * exp(-7.62 * logT - (3507.4201606589) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.025) * exp(-T * 0.00476190476190476) + + 0.975 * exp(-T * 0.00101626016260163) + exp(-4374 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[11] *= Corr * k_f; + qr[11] *= Corr * k_f * exp(-(g_RT[0] - g_RT[24] + g_RT[25])) * (refC); + // reaction 197: CH3O2 + H2 => CH3O2H + H + k_f = 150000000 * exp(-(13098.7298108969) * invT); + qf[207] *= k_f; + qr[207] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[17] + g_RT[18])); + // reaction 198: CH3O2H + H => CH3O2 + H2 + k_f = 1688000000000 * exp((-1.14) * logT - (4244.12935939701) * invT); + qf[208] *= k_f; + qr[208] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[17] - g_RT[18])); + // reaction 199: C2H3 + C2H5 => 2 C2H4 + k_f = 685900 * exp((0.11) * logT - (-2163.83166296029) * invT); + qf[209] *= k_f; + qr[209] *= k_f * exp(-(g_RT[24] - 2.000000 * g_RT[25] + g_RT[26])); + // reaction 200: 2 C2H4 => C2H3 + C2H5 + k_f = 482000000 * exp(-(35995.0881050116) * invT); + qf[210] *= k_f; + qr[210] *= k_f * exp(-(-g_RT[24] + 2.000000 * g_RT[25] - g_RT[26])); + // reaction 201: C2H5 + CH3 => C2H4 + CH4 + k_f = 0.0118 * exp((2.45) * logT - (-1469.89588081559) * invT); + qf[211] *= k_f; + qr[211] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[24] - g_RT[25])); + // reaction 202: C2H4 + CH4 => C2H5 + CH3 + k_f = 2.39 * exp((2.4) * logT - (33559.5194425168) * invT); + qf[212] *= k_f; + qr[212] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[24] + g_RT[25])); + // reaction 203: C2H5 + H => 2 CH3 + k_f = 96900000 * exp(-(110.707666477038) * invT); + qf[213] *= k_f; + qr[213] *= k_f * exp(-(g_RT[0] - 2.000000 * g_RT[20] + g_RT[24])); + // reaction 204: 2 CH3 => C2H5 + H + k_f = 2029 * exp((1.028) * logT - (5288.8071576076) * invT); + qf[214] *= k_f; + qr[214] *= k_f * exp(-(-g_RT[0] + 2.000000 * g_RT[20] - g_RT[24])); + // reaction 205: C2H5 + H => C2H4 + H2 + k_f = 2000000; + qf[215] *= k_f; + qr[215] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[24] - g_RT[25])); + // reaction 206: C2H4 + H2 => C2H5 + H + k_f = 444000 * exp((0.396) * logT - (34253.9584413273) * invT); + qf[216] *= k_f; + qr[216] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[24] + g_RT[25])); + // reaction 207: C2H5 + O => CH3CHO + H + k_f = 110000000; + qf[217] *= k_f; + qr[217] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[24] - g_RT[28])); + // reaction 208: CH3CHO + H => C2H5 + O + k_f = 103300000000 * exp((-0.5) * logT - (38959.0342666014) * invT); + qf[218] *= k_f; + qr[218] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[24] + g_RT[28])); + // reaction 209: C2H5 + HO2 => C2H5O + OH + k_f = 11000000; + qf[219] *= k_f; + qr[219] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[24] - g_RT[32])); + // reaction 210: C2H5O + OH => C2H5 + HO2 + k_f = 9680000000 * exp((-0.723) * logT - (13913.9408095005) * invT); + qf[220] *= k_f; + qr[220] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[24] + g_RT[32])); + // reaction 211: C2H5 + CH3O2 => C2H5O + CH3O + k_f = 8000000 * exp(-(-503.21666580472) * invT); + qf[221] *= k_f; + qr[221] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[24] - g_RT[32])); + // reaction 212: C2H5O + CH3O => C2H5 + CH3O2 + k_f = 440400000 * exp((-0.425) * logT - (15544.3628067078) * invT); + qf[222] *= k_f; + qr[222] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[24] + g_RT[32])); + // reaction 213: C2H5O + O2 => CH3CHO + HO2 + k_f = 42800 * exp(-(552.028682387778) * invT); + qf[223] *= k_f; + qr[223] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[28] + g_RT[32])); + // reaction 214: CH3CHO + HO2 => C2H5O + O2 + k_f = 132.2 * exp((0.615) * logT - (17174.7848039151) * invT); + qf[224] *= k_f; + qr[224] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[28] - g_RT[32])); + // reaction 215: C2H5O => CH2O + CH3 + k_f = 1.321e+20 * exp((-2.018) * logT - (10441.7458154479) * invT); + qf[225] *= k_f; + qr[225] *= k_f * exp(-(-g_RT[10] - g_RT[20] + g_RT[32])) * (refCinv); + // reaction 216: CH2O + CH3 => C2H5O + k_f = 300000 * exp(-(3188.3807945387) * invT); + qf[226] *= k_f; + qr[226] *= k_f * exp(-(g_RT[10] + g_RT[20] - g_RT[32])) * (refC); + // reaction 217: C2H5O => CH3CHO + H + k_f = 5.428e+15 * exp((-0.687) * logT - (11186.5064808389) * invT); + qf[227] *= k_f; + qr[227] *= k_f * exp(-(-g_RT[0] - g_RT[28] + g_RT[32])) * (refCinv); + // reaction 218: CH3CHO + H => C2H5O + k_f = 8000000 * exp(-(3220.58666115021) * invT); + qf[228] *= k_f; + qr[228] *= k_f * exp(-(g_RT[0] + g_RT[28] - g_RT[32])) * (refC); + // reaction 219: C2H5O2 => C2H5 + O2 + k_f = 1.312e+62 * exp((-14.784) * logT - (24748.1956242761) * invT); + qf[229] *= k_f; + qr[229] *= k_f * exp(-(-g_RT[3] - g_RT[24] + g_RT[33])) * (refCinv); + // reaction 220: C2H5 + O2 => C2H5O2 + k_f = 2.876e+50 * exp((-13.82) * logT - (7357.027654065) * invT); + qf[230] *= k_f; + qr[230] *= k_f * exp(-(g_RT[3] + g_RT[24] - g_RT[33])) * (refC); + // reaction 221: C2H5 + O2 => C2H4 + HO2 + k_f = 756100000 * exp((-1.01) * logT - (2389.77594590661) * invT); + qf[231] *= k_f; + qr[231] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[24] - g_RT[25])); + // reaction 222: C2H4 + HO2 => C2H5 + O2 + k_f = 880200000 * exp((-0.962) * logT - (9123.31815103957) * invT); + qf[232] *= k_f; + qr[232] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[24] + g_RT[25])); + // reaction 223: C2H5 + O2 => C2H4 + HO2 + k_f = 4e-07 * exp((3.88) * logT - (6853.81098826028) * invT); + qf[233] *= k_f; + qr[233] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[24] - g_RT[25])); + // reaction 224: C2H4 + HO2 => C2H5 + O2 + k_f = 4.656e-07 * exp((3.928) * logT - (13586.8499767274) * invT); + qf[234] *= k_f; + qr[234] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[24] + g_RT[25])); + // reaction 225: C2H5 + O2 => CH3CHO + OH + k_f = 0.0008265 * exp((2.41) * logT - (2659.50007877794) * invT); + qf[235] *= k_f; + qr[235] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[24] - g_RT[28])); + // reaction 226: CH3CHO + OH => C2H5 + O2 + k_f = 0.002247 * exp((2.301) * logT - (33197.2034431374) * invT); + qf[236] *= k_f; + qr[236] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[24] + g_RT[28])); + // reaction 227: C2H5O2 => CH3CHO + OH + k_f = 2.52e+41 * exp((-10.2) * logT - (21995.6004623243) * invT); + qf[237] *= k_f; + qr[237] *= k_f * exp(-(-g_RT[4] - g_RT[28] + g_RT[33])) * (refCinv); + // reaction 228: CH3CHO + OH => C2H5O2 + k_f = 1.502e+30 * exp((-9.345) * logT - (35144.6519398016) * invT); + qf[238] *= k_f; + qr[238] *= k_f * exp(-(g_RT[4] + g_RT[28] - g_RT[33])) * (refC); + // reaction 229: C2H5O2 => C2H4 + HO2 + k_f = 1.815e+38 * exp((-8.45) * logT - (19066.8794673408) * invT); + qf[239] *= k_f; + qr[239] *= k_f * exp(-(-g_RT[6] - g_RT[25] + g_RT[33])) * (refCinv); + // reaction 230: C2H4 + HO2 => C2H5O2 + k_f = 4.632e+26 * exp((-7.438) * logT - (8403.71831893882) * invT); + qf[240] *= k_f; + qr[240] *= k_f * exp(-(g_RT[6] + g_RT[25] - g_RT[33])) * (refC); + // reaction 231: C2H3O1-2 => CH3CO + k_f = 850000000000000 * exp(-(7045.03332126608) * invT); + qf[241] *= k_f; + qr[241] *= k_f * exp(-(-g_RT[29] + g_RT[34])); + // reaction 232: CH3CO => C2H3O1-2 + k_f = 100200000000000 * exp((0.041) * logT - (24511.6837913479) * invT); + qf[242] *= k_f; + qr[242] *= k_f * exp(-(g_RT[29] - g_RT[34])); + // reaction 233: CH3CHO => CH3 + HCO + k_f = 7.687e+20 * exp((-1.342) * logT - (43754.6890917204) * invT); + qf[243] *= k_f; + qr[243] *= k_f * exp(-(-g_RT[11] - g_RT[20] + g_RT[28])) * (refCinv); + // reaction 234: CH3 + HCO => CH3CHO + k_f = 17500000; + qf[244] *= k_f; + qr[244] *= k_f * exp(-(g_RT[11] + g_RT[20] - g_RT[28])) * (refC); + // reaction 235: CH3CHO + H => CH3CO + H2 + k_f = 23700000 * exp(-(1832.71509686079) * invT); + qf[245] *= k_f; + qr[245] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[28] - g_RT[29])); + // reaction 236: CH3CO + H2 => CH3CHO + H + k_f = 16390 * exp((0.633) * logT - (8856.61331816307) * invT); + qf[246] *= k_f; + qr[246] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[28] + g_RT[29])); + // reaction 237: CH3CHO + O => CH3CO + OH + k_f = 5940000 * exp(-(940.008731723216) * invT); + qf[247] *= k_f; + qr[247] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[28] - g_RT[29])); + // reaction 238: CH3CO + OH => CH3CHO + O + k_f = 2133 * exp((0.614) * logT - (7251.35215424601) * invT); + qf[248] *= k_f; + qr[248] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[28] + g_RT[29])); + // reaction 239: CH3CHO + OH => CH3CO + H2O + k_f = 3370000 * exp(-(-311.491116133121) * invT); + qf[249] *= k_f; + qr[249] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[28] - g_RT[29])); + // reaction 240: CH3CO + H2O => CH3CHO + OH + k_f = 24720 * exp((0.527) * logT - (14205.8064756672) * invT); + qf[250] *= k_f; + qr[250] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[28] + g_RT[29])); + // reaction 241: CH3CHO + O2 => CH3CO + HO2 + k_f = 30100000 * exp(-(19700.9324662548) * invT); + qf[251] *= k_f; + qr[251] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[28] - g_RT[29])); + // reaction 242: CH3CO + HO2 => CH3CHO + O2 + k_f = 109200 * exp((0.285) * logT - (-799.108065297895) * invT); + qf[252] *= k_f; + qr[252] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[28] + g_RT[29])); + // reaction 243: CH3 + CH3CHO => CH3CO + CH4 + k_f = 7.08e-10 * exp((4.58) * logT - (989.323964972079) * invT); + qf[253] *= k_f; + qr[253] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[28] - g_RT[29])); + // reaction 244: CH3CO + CH4 => CH3 + CH3CHO + k_f = 4.468e-10 * exp((4.767) * logT - (8786.16298495041) * invT); + qf[254] *= k_f; + qr[254] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[28] + g_RT[29])); + // reaction 245: CH3CHO + HO2 => CH3CO + H2O2 + k_f = 3010000 * exp(-(5998.34265639226) * invT); + qf[255] *= k_f; + qr[255] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[28] - g_RT[29])); + // reaction 246: CH3CO + H2O2 => CH3CHO + HO2 + k_f = 1205000 * exp((-0.062) * logT - (4970.27100815322) * invT); + qf[256] *= k_f; + qr[256] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[28] + g_RT[29])); + // reaction 247: CH3CHO + CH3O2 => CH3CO + CH3O2H + k_f = 3010000 * exp(-(5998.34265639226) * invT); + qf[257] *= k_f; + qr[257] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[28] - g_RT[29])); + // reaction 248: CH3CO + CH3O2H => CH3CHO + CH3O2 + k_f = 23440000 * exp((-0.507) * logT - (4167.64042619469) * invT); + qf[258] *= k_f; + qr[258] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[28] + g_RT[29])); + // reaction 249: CH3CO (+M) <=> CH3 + CO (+M) + k_f = 3000000000000 * exp(-(8413.78265225491) * invT); + Corr = mixture; + redP = Corr / k_f * 1200000000 * exp(-(6299.26622254348) * invT); + Corr = redP / (1. + redP); + qf[18] *= Corr * k_f; + qr[18] *= Corr * k_f * exp(-(-g_RT[8] - g_RT[20] + g_RT[29])) * (refCinv); + // reaction 250: CH3CO + H => CH2CO + H2 + k_f = 20000000; + qf[259] *= k_f; + qr[259] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[29] - g_RT[30])); + // reaction 251: CH2CO + H2 => CH3CO + H + k_f = 10370000 * exp((0.201) * logT - (30474.8012811338) * invT); + qf[260] *= k_f; + qr[260] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[29] + g_RT[30])); + // reaction 252: CH3CO + O => CH2CO + OH + k_f = 20000000; + qf[261] *= k_f; + qr[261] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[29] - g_RT[30])); + // reaction 253: CH2CO + OH => CH3CO + O + k_f = 5381000 * exp((0.182) * logT - (29760.2336156911) * invT); + qf[262] *= k_f; + qr[262] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[29] + g_RT[30])); + // reaction 254: CH3 + CH3CO => CH2CO + CH4 + k_f = 50000000; + qf[263] *= k_f; + qr[263] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[29] - g_RT[30])); + // reaction 255: CH2CO + CH4 => CH3 + CH3CO + k_f = 23640000000 * exp((-0.245) * logT - (31249.7549464731) * invT); + qf[264] *= k_f; + qr[264] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[29] + g_RT[30])); + // reaction 256: CH2 + CO (+M) <=> CH2CO (+M) + k_f = 810000; + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = Corr / k_f * 2.69e+21 * exp(-5.11 * logT - (3570.32224388449) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.4093) * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[12] *= Corr * k_f; + qr[12] *= Corr * k_f * exp(-(g_RT[8] + g_RT[21] - g_RT[30])) * (refC); + // reaction 257: CH2CO + H => CH3 + CO + k_f = 11000000 * exp(-(1710.93666373605) * invT); + qf[265] *= k_f; + qr[265] *= k_f * exp(-(g_RT[0] - g_RT[8] - g_RT[20] + g_RT[30])); + // reaction 258: CH3 + CO => CH2CO + H + k_f = 2400000 * exp(-(20229.3099653497) * invT); + qf[266] *= k_f; + qr[266] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[20] - g_RT[30])); + // reaction 259: CH2CO + H => H2 + HCCO + k_f = 200000000 * exp(-(4025.73332643776) * invT); + qf[267] *= k_f; + qr[267] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[30] - g_RT[31])); + // reaction 260: H2 + HCCO => CH2CO + H + k_f = 143400 * exp((0.47) * logT - (2274.53932943733) * invT); + qf[268] *= k_f; + qr[268] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[30] + g_RT[31])); + // reaction 261: CH2CO + O => CH2 + CO2 + k_f = 1750000 * exp(-(679.342498836372) * invT); + qf[269] *= k_f; + qr[269] *= k_f * exp(-(g_RT[2] - g_RT[9] - g_RT[21] + g_RT[30])); + // reaction 262: CH2 + CO2 => CH2CO + O + k_f = 2854 * exp((0.809) * logT - (24879.0319573853) * invT); + qf[270] *= k_f; + qr[270] *= k_f * exp(-(-g_RT[2] + g_RT[9] + g_RT[21] - g_RT[30])); + // reaction 263: CH2CO + O => HCCO + OH + k_f = 10000000 * exp(-(4025.73332643776) * invT); + qf[271] *= k_f; + qr[271] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[30] - g_RT[31])); + // reaction 264: HCCO + OH => CH2CO + O + k_f = 3723 * exp((0.452) * logT - (1563.99739732107) * invT); + qf[272] *= k_f; + qr[272] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[30] + g_RT[31])); + // reaction 265: CH2CO + OH => H2O + HCCO + k_f = 10000000 * exp(-(1006.43333160944) * invT); + qf[273] *= k_f; + qr[273] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[30] - g_RT[31])); + // reaction 266: H2O + HCCO => CH2CO + OH + k_f = 76040 * exp((0.365) * logT - (6748.13548844129) * invT); + qf[274] *= k_f; + qr[274] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[30] + g_RT[31])); + // reaction 267: CH2CO + OH => CH2OH + CO + k_f = 2000000 * exp(-(-508.248832462767) * invT); + qf[275] *= k_f; + qr[275] *= k_f * exp(-(g_RT[4] - g_RT[8] - g_RT[15] + g_RT[30])); + // reaction 268: CH2OH + CO => CH2CO + OH + k_f = 8170 * exp((0.494) * logT - (12343.9048121898) * invT); + qf[276] *= k_f; + qr[276] *= k_f * exp(-(-g_RT[4] + g_RT[8] + g_RT[15] - g_RT[30])); + // reaction 269: CH2(S) + CH2CO => C2H4 + CO + k_f = 160000000; + qf[277] *= k_f; + qr[277] *= k_f * exp(-(-g_RT[8] + g_RT[22] - g_RT[25] + g_RT[30])); + // reaction 270: C2H4 + CO => CH2(S) + CH2CO + k_f = 375000000 * exp((0.217) * logT - (52032.603244208) * invT); + qf[278] *= k_f; + qr[278] *= k_f * exp(-(g_RT[8] - g_RT[22] + g_RT[25] - g_RT[30])); + // reaction 271: HCCO + OH => 2 CO + H2 + k_f = 100000000; + qf[279] *= k_f; + qr[279] *= k_f * exp(-(-g_RT[1] + g_RT[4] - 2.000000 * g_RT[8] + g_RT[31])) * + (refCinv); + // reaction 272: H + HCCO => CH2(S) + CO + k_f = 11000000; + qf[280] *= k_f; + qr[280] *= k_f * exp(-(g_RT[0] - g_RT[8] - g_RT[22] + g_RT[31])); + // reaction 273: CH2(S) + CO => H + HCCO + k_f = 40.61 * exp((1.561) * logT - (9329.6369840195) * invT); + qf[281] *= k_f; + qr[281] *= k_f * exp(-(-g_RT[0] + g_RT[8] + g_RT[22] - g_RT[31])); + // reaction 274: HCCO + O => 2 CO + H + k_f = 80000000; + qf[282] *= k_f; + qr[282] *= k_f * exp(-(-g_RT[0] + g_RT[2] - 2.000000 * g_RT[8] + g_RT[31])) * + (refCinv); + // reaction 275: HCCO + O2 => 2 CO + OH + k_f = 42000 * exp(-(427.734165934012) * invT); + qf[283] *= k_f; + qr[283] *= + k_f * exp(-(g_RT[3] - g_RT[4] - 2.000000 * g_RT[8] + g_RT[31])) * (refCinv); + // reaction 276: C2H3 + H (+M) <=> C2H4 (+M) + k_f = 136000000 * exp((0.173) * logT - (332.122999431115) * invT); + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = Corr / k_f * 1.4e+18 * exp(-3.86 * logT - (1670.67933047167) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.218) * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[13] *= Corr * k_f; + qr[13] *= Corr * k_f * exp(-(g_RT[0] - g_RT[25] + g_RT[26])) * (refC); + // reaction 277: C2H4 (+M) <=> C2H2 + H2 (+M) + k_f = 8000000000000 * exp((0.44) * logT - (44670.543423485) * invT); + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = Corr / k_f * 1.58e+45 * exp(-9.3 * logT - (49214.5899157016) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.265) * exp(-T * 0.00555555555555556) + + 0.735 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[14] *= Corr * k_f; + qr[14] *= Corr * k_f * exp(-(-g_RT[1] + g_RT[25] - g_RT[27])) * (refCinv); + // reaction 278: C2H4 + H => C2H3 + H2 + k_f = 50.7 * exp((1.93) * logT - (6516.65582217112) * invT); + qf[284] *= k_f; + qr[284] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[25] - g_RT[26])); + // reaction 279: C2H3 + H2 => C2H4 + H + k_f = 0.01602 * exp((2.436) * logT - (2611.6944955265) * invT); + qf[285] *= k_f; + qr[285] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[25] + g_RT[26])); + // reaction 280: C2H4 + O => CH3 + HCO + k_f = 8.564 * exp((1.88) * logT - (92.0886498422637) * invT); + qf[286] *= k_f; + qr[286] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[20] + g_RT[25])); + // reaction 281: CH3 + HCO => C2H4 + O + k_f = 0.0003297 * exp((2.602) * logT - (13154.0836441354) * invT); + qf[287] *= k_f; + qr[287] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[20] - g_RT[25])); + // reaction 282: C2H4 + OH => C2H3 + H2O + k_f = 1.8 * exp((2) * logT - (1258.0416645118) * invT); + qf[288] *= k_f; + qr[288] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[25] - g_RT[26])); + // reaction 283: C2H3 + H2O => C2H4 + OH + k_f = 0.006029 * exp((2.4) * logT - (4846.98292503106) * invT); + qf[289] *= k_f; + qr[289] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[25] + g_RT[26])); + // reaction 284: C2H4 + CH3 => C2H3 + CH4 + k_f = 6.62e-06 * exp((3.7) * logT - (4780.55832514484) * invT); + qf[290] *= k_f; + qr[290] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[25] - g_RT[26])); + // reaction 285: C2H3 + CH4 => C2H4 + CH3 + k_f = 1.908e-06 * exp((3.76) * logT - (1650.55066383948) * invT); + qf[291] *= k_f; + qr[291] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[25] + g_RT[26])); + // reaction 286: C2H4 + O2 => C2H3 + HO2 + k_f = 40000000 * exp(-(29287.2099498347) * invT); + qf[292] *= k_f; + qr[292] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[25] - g_RT[26])); + // reaction 287: C2H3 + HO2 => C2H4 + O2 + k_f = 66260 * exp((0.158) * logT - (-2138.16761300425) * invT); + qf[293] *= k_f; + qr[293] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[25] + g_RT[26])); + // reaction 288: C2H4 + CH3O2 => C2H3 + CH3O2H + k_f = 2230000 * exp(-(8650.29448518313) * invT); + qf[294] *= k_f; + qr[294] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[25] - g_RT[26])); + // reaction 289: C2H3 + CH3O2H => C2H4 + CH3O2 + k_f = 7929000 * exp((-0.634) * logT - (-4109.77050962715) * invT); + qf[295] *= k_f; + qr[295] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[25] + g_RT[26])); + // reaction 290: CH2(S) + CH3 => C2H4 + H + k_f = 20000000; + qf[296] *= k_f; + qr[296] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[22] - g_RT[25])); + // reaction 291: C2H4 + H => CH2(S) + CH3 + k_f = 61280000000000 * exp((-1.223) * logT - (36759.9774370348) * invT); + qf[297] *= k_f; + qr[297] *= k_f * exp(-(g_RT[0] - g_RT[20] - g_RT[22] + g_RT[25])); + // reaction 292: C2H2 + H (+M) <=> C2H3 (+M) + k_f = 5600000 * exp(-(1207.71999793133) * invT); + Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + sc[19] + + (2) * sc[23]; + redP = Corr / k_f * 3.8e+28 * exp(-7.27 * logT - (3633.22432711008) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.249) * exp(-T * 0.0101522842639594) + + 0.751 * exp(-T * 0.000768049155145929) + exp(-4167 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[15] *= Corr * k_f; + qr[15] *= Corr * k_f * exp(-(g_RT[0] - g_RT[26] + g_RT[27])) * (refC); + // reaction 293: C2H3 + O2 => C2H2 + HO2 + k_f = 2.12e-12 * exp((6) * logT - (4772.50685849196) * invT); + qf[298] *= k_f; + qr[298] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[26] - g_RT[27])); + // reaction 294: C2H2 + HO2 => C2H3 + O2 + k_f = 1.087e-11 * exp((5.905) * logT - (12092.2964792874) * invT); + qf[299] *= k_f; + qr[299] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[26] + g_RT[27])); + // reaction 295: C2H3 + O2 => CH2O + HCO + k_f = 8.5e+22 * exp((-5.312) * logT - (3270.90832773068) * invT); + qf[300] *= k_f; + qr[300] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[11] + g_RT[26])); + // reaction 296: CH2O + HCO => C2H3 + O2 + k_f = 3.994e+21 * exp((-4.883) * logT - (47025.5974194511) * invT); + qf[301] *= k_f; + qr[301] *= k_f * exp(-(-g_RT[3] + g_RT[10] + g_RT[11] - g_RT[26])); + // reaction 297: C2H3 + CH3 => C2H2 + CH4 + k_f = 392000; + qf[302] *= k_f; + qr[302] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[26] - g_RT[27])); + // reaction 298: C2H2 + CH4 => C2H3 + CH3 + k_f = 349700000 * exp((-0.193) * logT - (35617.6756056581) * invT); + qf[303] *= k_f; + qr[303] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[26] + g_RT[27])); + // reaction 299: C2H3 + H => C2H2 + H2 + k_f = 96400000; + qf[304] *= k_f; + qr[304] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[26] - g_RT[27])); + // reaction 300: C2H2 + H2 => C2H3 + H + k_f = 94270000 * exp((0.253) * logT - (34842.7219403188) * invT); + qf[305] *= k_f; + qr[305] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[26] + g_RT[27])); + // reaction 301: C2H3 + OH => C2H2 + H2O + k_f = 5000000; + qf[306] *= k_f; + qr[306] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[26] - g_RT[27])); + // reaction 302: C2H2 + H2O => C2H3 + OH + k_f = 51840000 * exp((0.147) * logT - (42335.6180941511) * invT); + qf[307] *= k_f; + qr[307] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[26] + g_RT[27])); + // reaction 303: C2H2 + O2 => HCCO + OH + k_f = 200 * exp((1.5) * logT - (15146.8216407221) * invT); + qf[308] *= k_f; + qr[308] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[27] - g_RT[31])); + // reaction 304: HCCO + OH => C2H2 + O2 + k_f = 2.039 * exp((1.541) * logT - (16238.8018055183) * invT); + qf[309] *= k_f; + qr[309] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[27] + g_RT[31])); + // reaction 305: C2H2 + O => CH2 + CO + k_f = 6.94 * exp((2) * logT - (956.111665028967) * invT); + qf[310] *= k_f; + qr[310] *= k_f * exp(-(g_RT[2] - g_RT[8] - g_RT[21] + g_RT[27])); + // reaction 306: CH2 + CO => C2H2 + O + k_f = 4.05e-05 * exp((3.198) * logT - (24335.5579583162) * invT); + qf[311] *= k_f; + qr[311] *= k_f * exp(-(-g_RT[2] + g_RT[8] + g_RT[21] - g_RT[27])); + // reaction 307: C2H2 + O => H + HCCO + k_f = 13.5 * exp((2) * logT - (956.111665028967) * invT); + qf[312] *= k_f; + qr[312] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[27] - g_RT[31])); + // reaction 308: H + HCCO => C2H2 + O + k_f = 47.55 * exp((1.65) * logT - (10466.9066487382) * invT); + qf[313] *= k_f; + qr[313] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[27] + g_RT[31])); + // reaction 309: C2H2 + OH => CH2CO + H + k_f = 32360000 * exp(-(6038.59998965664) * invT); + qf[314] *= k_f; + qr[314] *= k_f * exp(-(-g_RT[0] + g_RT[4] + g_RT[27] - g_RT[30])); + // reaction 310: CH2CO + H => C2H2 + OH + k_f = 306100000000 * exp((-0.802) * logT - (18010.1244691509) * invT); + qf[315] *= k_f; + qr[315] *= k_f * exp(-(g_RT[0] - g_RT[4] - g_RT[27] + g_RT[30])); + // reaction 311: C2H2 + OH => CH3 + CO + k_f = 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); + qf[316] *= k_f; + qr[316] *= k_f * exp(-(g_RT[4] - g_RT[8] - g_RT[20] + g_RT[27])); + // reaction 312: CH3 + CO => C2H2 + OH + k_f = 3.495e-12 * exp((4.638) * logT - (26227.652621742) * invT); + qf[317] *= k_f; + qr[317] *= k_f * exp(-(-g_RT[4] + g_RT[8] + g_RT[20] - g_RT[27])); + // reaction 313: CH3COCH3 (+M) <=> CH3 + CH3CO (+M) + k_f = 7.108e+21 * exp((-1.57) * logT - (42612.3872603437) * invT); + Corr = mixture; + redP = + Corr / k_f * 7.013e+83 * exp(-20.38 * logT - (53919.6657409757) * invT); + F = redP / (1.0 + redP); + logPred = log10(redP); + logFcent = log10( + (0.137) * exp(-T * 1e-10) + 0.863 * exp(-T * 0.00240153698366955) + + exp(-3290000000 * invT)); + troe_c = -0.4 - 0.67 * logFcent; + troe_n = 0.75 - 1.27 * logFcent; + troe = (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + qf[16] *= Corr * k_f; + qr[16] *= Corr * k_f * exp(-(-g_RT[20] - g_RT[29] + g_RT[35])) * (refCinv); + // reaction 314: CH3COCH3 + OH => CH3COCH2 + H2O + k_f = 0.125 * exp((2.483) * logT - (223.9314162831) * invT); + qf[318] *= k_f; + qr[318] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[35] - g_RT[36])); + // reaction 315: CH3COCH2 + H2O => CH3COCH3 + OH + k_f = 0.0862 * exp((2.322) * logT - (12434.4838120346) * invT); + qf[319] *= k_f; + qr[319] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[35] + g_RT[36])); + // reaction 316: CH3COCH3 + H => CH3COCH2 + H2 + k_f = 0.98 * exp((2.43) * logT - (2596.59799555235) * invT); + qf[320] *= k_f; + qr[320] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[35] - g_RT[36])); + // reaction 317: CH3COCH2 + H2 => CH3COCH3 + H + k_f = 0.06374 * exp((2.375) * logT - (7311.73815414258) * invT); + qf[321] *= k_f; + qr[321] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[35] + g_RT[36])); + // reaction 318: CH3COCH3 + O => CH3COCH2 + OH + k_f = 513000 * exp((0.211) * logT - (2460.72949578508) * invT); + qf[322] *= k_f; + qr[322] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[35] - g_RT[36])); + // reaction 319: CH3COCH2 + OH => CH3COCH3 + O + k_f = 17320 * exp((0.137) * logT - (6466.33415559065) * invT); + qf[323] *= k_f; + qr[323] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[35] + g_RT[36])); + // reaction 320: CH3 + CH3COCH3 => CH3COCH2 + CH4 + k_f = 396000 * exp(-(4923.47185823338) * invT); + qf[324] *= k_f; + qr[324] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[35] - g_RT[36])); + // reaction 321: CH3COCH2 + CH4 => CH3 + CH3COCH3 + k_f = 23500000 * exp((-0.501) * logT - (10411.5528154997) * invT); + qf[325] *= k_f; + qr[325] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[35] + g_RT[36])); + // reaction 322: CH3COCH3 + O2 => CH3COCH2 + HO2 + k_f = 60300000 * exp(-(24406.0082915289) * invT); + qf[326] *= k_f; + qr[326] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[35] - g_RT[36])); + // reaction 323: CH3COCH2 + HO2 => CH3COCH3 + O2 + k_f = 20570000 * exp((-0.403) * logT - (1600.73221392481) * invT); + qf[327] *= k_f; + qr[327] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[35] + g_RT[36])); + // reaction 324: CH3COCH3 + HO2 => CH3COCH2 + H2O2 + k_f = 17000000 * exp(-(10295.8129823646) * invT); + qf[328] *= k_f; + qr[328] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[35] - g_RT[36])); + // reaction 325: CH3COCH2 + H2O2 => CH3COCH3 + HO2 + k_f = 639700000 * exp((-0.75) * logT - (6959.48648807927) * invT); + qf[329] *= k_f; + qr[329] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[35] + g_RT[36])); + // reaction 326: CH3COCH3 + CH3O2 => CH3COCH2 + CH3O2H + k_f = 17000000 * exp(-(10295.8129823646) * invT); + qf[330] *= k_f; + qr[330] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[35] - g_RT[36])); + // reaction 327: CH3COCH2 + CH3O2H => CH3COCH3 + CH3O2 + k_f = 12450000000 * exp((-1.195) * logT - (6154.33982279172) * invT); + qf[331] *= k_f; + qr[331] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[35] + g_RT[36])); + // reaction 328: CH3COCH2 => CH2CO + CH3 + k_f = 100000000000000 * exp(-(15599.7166399463) * invT); + qf[332] *= k_f; + qr[332] *= k_f * exp(-(-g_RT[20] - g_RT[30] + g_RT[36])) * (refCinv); + // reaction 329: CH2CO + CH3 => CH3COCH2 + k_f = 100000 * exp(-(3019.29999482832) * invT); + qf[333] *= k_f; + qr[333] *= k_f * exp(-(g_RT[20] + g_RT[30] - g_RT[36])) * (refC); + // reaction 330: C2H3CHO => C2H3 + HCO + k_f = 2.003e+24 * exp((-2.135) * logT - (52032.603244208) * invT); + qf[334] *= k_f; + qr[334] *= k_f * exp(-(-g_RT[11] - g_RT[26] + g_RT[37])) * (refCinv); + // reaction 331: C2H3 + HCO => C2H3CHO + k_f = 18100000; + qf[335] *= k_f; + qr[335] *= k_f * exp(-(g_RT[11] + g_RT[26] - g_RT[37])) * (refC); + // reaction 332: C2H3CHO + H => C2H3CO + H2 + k_f = 13400000 * exp(-(1660.61499715557) * invT); + qf[336] *= k_f; + qr[336] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[37] - g_RT[38])); + // reaction 333: C2H3CO + H2 => C2H3CHO + H + k_f = 33110 * exp((0.613) * logT - (11412.953980451) * invT); + qf[337] *= k_f; + qr[337] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[37] + g_RT[38])); + // reaction 334: C2H3CHO + O => C2H3CO + OH + k_f = 5940000 * exp(-(940.008731723216) * invT); + qf[338] *= k_f; + qr[338] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[37] - g_RT[38])); + // reaction 335: C2H3CO + OH => C2H3CHO + O + k_f = 7618 * exp((0.594) * logT - (9983.81864956564) * invT); + qf[339] *= k_f; + qr[339] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[37] + g_RT[38])); + // reaction 336: C2H3CHO + OH => C2H3CO + H2O + k_f = 9.24 * exp((1.5) * logT - (-484.09443250414) * invT); + qf[340] *= k_f; + qr[340] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[37] - g_RT[38])); + // reaction 337: C2H3CO + H2O => C2H3CHO + OH + k_f = 0.242 * exp((2.007) * logT - (16762.1471379552) * invT); + qf[341] *= k_f; + qr[341] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[37] + g_RT[38])); + // reaction 338: C2H3CHO + O2 => C2H3CO + HO2 + k_f = 10050000 * exp(-(20480.9182982521) * invT); + qf[342] *= k_f; + qr[342] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[37] - g_RT[38])); + // reaction 339: C2H3CO + HO2 => C2H3CHO + O2 + k_f = 130200 * exp((0.265) * logT - (2712.84104535324) * invT); + qf[343] *= k_f; + qr[343] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[37] + g_RT[38])); + // reaction 340: C2H3CHO + HO2 => C2H3CO + H2O2 + k_f = 3010000 * exp(-(5998.34265639226) * invT); + qf[344] *= k_f; + qr[344] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[37] - g_RT[38])); + // reaction 341: C2H3CO + H2O2 => C2H3CHO + HO2 + k_f = 4303000 * exp((-0.082) * logT - (7699.21498681221) * invT); + qf[345] *= k_f; + qr[345] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[37] + g_RT[38])); + // reaction 342: C2H3CHO + CH3 => C2H3CO + CH4 + k_f = 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); + qf[346] *= k_f; + qr[346] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[37] - g_RT[38])); + // reaction 343: C2H3CO + CH4 => C2H3CHO + CH3 + k_f = 5.878 * exp((1.947) * logT - (13501.3031435406) * invT); + qf[347] *= k_f; + qr[347] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[37] + g_RT[38])); + // reaction 344: C2H3 + C2H3CHO => C2H3CO + C2H4 + k_f = 1740000 * exp(-(4247.14865939183) * invT); + qf[348] *= k_f; + qr[348] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[37] - g_RT[38])); + // reaction 345: C2H3CO + C2H4 => C2H3 + C2H3CHO + k_f = 10000000 * exp(-(14090.0666425322) * invT); + qf[349] *= k_f; + qr[349] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[37] + g_RT[38])); + // reaction 346: C2H3CHO + CH3O2 => C2H3CO + CH3O2H + k_f = 3010000 * exp(-(5998.34265639226) * invT); + qf[350] *= k_f; + qr[350] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[37] - g_RT[38])); + // reaction 347: C2H3CO + CH3O2H => C2H3CHO + CH3O2 + k_f = 83710000 * exp((-0.527) * logT - (6899.10048818271) * invT); + qf[351] *= k_f; + qr[351] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[37] + g_RT[38])); + // reaction 348: C2H3CO => C2H3 + CO + k_f = 1.37e+21 * exp((-2.179) * logT - (19831.768799364) * invT); + qf[352] *= k_f; + qr[352] *= k_f * exp(-(-g_RT[8] - g_RT[26] + g_RT[38])) * (refCinv); + // reaction 349: C2H3 + CO => C2H3CO + k_f = 151000 * exp(-(2420.4721625207) * invT); + qf[353] *= k_f; + qr[353] *= k_f * exp(-(g_RT[8] + g_RT[26] - g_RT[38])) * (refC); + // reaction 350: C2H5CO => C2H5 + CO + k_f = 2.46e+23 * exp((-3.208) * logT - (8831.45248487283) * invT); + qf[354] *= k_f; + qr[354] *= k_f * exp(-(-g_RT[8] - g_RT[24] + g_RT[39])) * (refCinv); + // reaction 351: C2H5 + CO => C2H5CO + k_f = 151000 * exp(-(2420.4721625207) * invT); + qf[355] *= k_f; + qr[355] *= k_f * exp(-(g_RT[8] + g_RT[24] - g_RT[39])) * (refC); + // reaction 352: IC3H7 => C3H6 + H + k_f = 69190000000000 * exp((-0.025) * logT - (18966.2361341799) * invT); + qf[356] *= k_f; + qr[356] *= k_f * exp(-(-g_RT[0] + g_RT[40] - g_RT[41])) * (refCinv); + // reaction 353: C3H6 + H => IC3H7 + k_f = 26400000 * exp(-(1086.94799813819) * invT); + qf[357] *= k_f; + qr[357] *= k_f * exp(-(g_RT[0] - g_RT[40] + g_RT[41])) * (refC); + // reaction 354: H + IC3H7 => C2H5 + CH3 + k_f = 20000000; + qf[358] *= k_f; + qr[358] *= k_f * exp(-(g_RT[0] - g_RT[20] - g_RT[24] + g_RT[40])); + // reaction 355: C2H5 + CH3 => H + IC3H7 + k_f = 43.44 * exp((1.176) * logT - (4337.72765923668) * invT); + qf[359] *= k_f; + qr[359] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[24] - g_RT[40])); + // reaction 356: IC3H7 + O2 => C3H6 + HO2 + k_f = 4.5e-25 * exp(-(2526.14766233969) * invT); + qf[360] *= k_f; + qr[360] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[40] - g_RT[41])); + // reaction 357: C3H6 + HO2 => IC3H7 + O2 + k_f = 2e-25 * exp(-(8806.29165158259) * invT); + qf[361] *= k_f; + qr[361] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[40] + g_RT[41])); + // reaction 358: IC3H7 + OH => C3H6 + H2O + k_f = 24100000; + qf[362] *= k_f; + qr[362] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[40] - g_RT[41])); + // reaction 359: C3H6 + H2O => IC3H7 + OH + k_f = 2985000 * exp((0.57) * logT - (42179.6209277516) * invT); + qf[363] *= k_f; + qr[363] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[40] + g_RT[41])); + // reaction 360: IC3H7 + O => CH3COCH3 + H + k_f = 48180000; + qf[364] *= k_f; + qr[364] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[35] + g_RT[40])); + // reaction 361: CH3COCH3 + H => IC3H7 + O + k_f = 12930000000 * exp((-0.19) * logT - (39945.3389315786) * invT); + qf[365] *= k_f; + qr[365] *= k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[35] - g_RT[40])); + // reaction 362: IC3H7 + O => CH3 + CH3CHO + k_f = 48180000; + qf[366] *= k_f; + qr[366] *= k_f * exp(-(g_RT[2] - g_RT[20] - g_RT[28] + g_RT[40])); + // reaction 363: CH3 + CH3CHO => IC3H7 + O + k_f = 127900 * exp((0.8) * logT - (43518.1772587922) * invT); + qf[367] *= k_f; + qr[367] *= k_f * exp(-(-g_RT[2] + g_RT[20] + g_RT[28] - g_RT[40])); + // reaction 364: C3H6 => C2H3 + CH3 + k_f = 2.73e+62 * exp((-13.28) * logT - (61996.2932271415) * invT); + qf[368] *= k_f; + qr[368] *= k_f * exp(-(-g_RT[20] - g_RT[26] + g_RT[41])) * (refCinv); + // reaction 365: C2H3 + CH3 => C3H6 + k_f = 6.822e+47 * exp((-11.779) * logT - (10341.102482287) * invT); + qf[369] *= k_f; + qr[369] *= k_f * exp(-(g_RT[20] + g_RT[26] - g_RT[41])) * (refC); + // reaction 366: C3H6 => C3H5-A + H + k_f = 2.01e+61 * exp((-13.26) * logT - (59631.1748978593) * invT); + qf[370] *= k_f; + qr[370] *= k_f * exp(-(-g_RT[0] + g_RT[41] - g_RT[42])) * (refCinv); + // reaction 367: C3H5-A + H => C3H6 + k_f = 2.041e+55 * exp((-13.52) * logT - (15403.4621402825) * invT); + qf[371] *= k_f; + qr[371] *= k_f * exp(-(g_RT[0] - g_RT[41] + g_RT[42])) * (refC); + // reaction 368: C3H6 => C3H5-S + H + k_f = 7.71e+69 * exp((-16.09) * logT - (70450.3332126608) * invT); + qf[372] *= k_f; + qr[372] *= k_f * exp(-(-g_RT[0] + g_RT[41] - g_RT[43])) * (refCinv); + // reaction 369: C3H5-S + H => C3H6 + k_f = 2.551e+61 * exp((-15.867) * logT - (14437.2861419374) * invT); + qf[373] *= k_f; + qr[373] *= k_f * exp(-(g_RT[0] - g_RT[41] + g_RT[43])) * (refC); + // reaction 370: C3H6 => C3H5-T + H + k_f = 5.62e+71 * exp((-16.58) * logT - (70098.0815465975) * invT); + qf[374] *= k_f; + qr[374] *= k_f * exp(-(-g_RT[0] + g_RT[41] - g_RT[44])) * (refCinv); + // reaction 371: C3H5-T + H => C3H6 + k_f = 4.26e+62 * exp((-16.164) * logT - (15136.757307406) * invT); + qf[375] *= k_f; + qr[375] *= k_f * exp(-(g_RT[0] - g_RT[41] + g_RT[44])) * (refC); + // reaction 372: C3H6 + O => C2H5 + HCO + k_f = 15.8 * exp((1.76) * logT - (-611.911465618539) * invT); + qf[376] *= k_f; + qr[376] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[24] + g_RT[41])); + // reaction 373: C2H5 + HCO => C3H6 + O + k_f = 9.188e-05 * exp((2.725) * logT - (11629.3371467471) * invT); + qf[377] *= k_f; + qr[377] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[24] - g_RT[41])); + // reaction 374: C3H6 + O => CH2CO + CH3 + H + k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); + qf[378] *= k_f; + qr[378] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[20] - g_RT[30] + g_RT[41])) * + (refCinv); + // reaction 375: C3H6 + O => CH3CHCO + 2 H + k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); + qf[379] *= k_f; + qr[379] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] + g_RT[41] - g_RT[54])) * + (refCinv); + // reaction 376: C3H6 + O => C3H5-A + OH + k_f = 524000 * exp((0.7) * logT - (2960.92686159497) * invT); + qf[380] *= k_f; + qr[380] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[41] - g_RT[42])); + // reaction 377: C3H5-A + OH => C3H6 + O + k_f = 110400 * exp((0.697) * logT - (10139.8158159651) * invT); + qf[381] *= k_f; + qr[381] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[41] + g_RT[42])); + // reaction 378: C3H6 + O => C3H5-S + OH + k_f = 120000 * exp((0.7) * logT - (4508.31810894448) * invT); + qf[382] *= k_f; + qr[382] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[41] - g_RT[43])); + // reaction 379: C3H5-S + OH => C3H6 + O + k_f = 82.39 * exp((1.18) * logT - (-104.165849821577) * invT); + qf[383] *= k_f; + qr[383] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[41] + g_RT[43])); + // reaction 380: C3H6 + O => C3H5-T + OH + k_f = 60300 * exp((0.7) * logT - (3840.54959342162) * invT); + qf[384] *= k_f; + qr[384] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[41] - g_RT[44])); + // reaction 381: C3H5-T + OH => C3H6 + O + k_f = 9.483 * exp((1.373) * logT - (289.852799503519) * invT); + qf[385] *= k_f; + qr[385] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[41] + g_RT[44])); + // reaction 382: C3H6 + OH => C3H5-A + H2O + k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); + qf[386] *= k_f; + qr[386] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[41] - g_RT[42])); + // reaction 383: C3H5-A + H2O => C3H6 + OH + k_f = 13.43 * exp((1.909) * logT - (15232.3684739089) * invT); + qf[387] *= k_f; + qr[387] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[41] + g_RT[42])); + // reaction 384: C3H6 + OH => C3H5-S + H2O + k_f = 2.11 * exp((2) * logT - (1397.93589760551) * invT); + qf[388] *= k_f; + qr[388] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[41] - g_RT[43])); + // reaction 385: C3H5-S + H2O => C3H6 + OH + k_f = 0.02959 * exp((2.393) * logT - (4989.8964581196) * invT); + qf[389] *= k_f; + qr[389] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[41] + g_RT[43])); + // reaction 386: C3H6 + OH => C3H5-T + H2O + k_f = 1.11 * exp((2) * logT - (730.167382082648) * invT); + qf[390] *= k_f; + qr[390] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[41] - g_RT[44])); + // reaction 387: C3H5-T + H2O => C3H6 + OH + k_f = 0.003565 * exp((2.586) * logT - (5384.4183241105) * invT); + qf[391] *= k_f; + qr[391] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[41] + g_RT[44])); + // reaction 388: C3H6 + HO2 => C3H5-A + H2O2 + k_f = 0.027 * exp((2.5) * logT - (6209.69365603024) * invT); + qf[392] *= k_f; + qr[392] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[41] - g_RT[42])); + // reaction 389: C3H5-A + H2O2 => C3H6 + HO2 + k_f = 6.341 * exp((1.82) * logT - (6043.63215631468) * invT); + qf[393] *= k_f; + qr[393] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[41] + g_RT[42])); + // reaction 390: C3H6 + HO2 => C3H5-S + H2O2 + k_f = 0.018 * exp((2.5) * logT - (13898.8443095264) * invT); + qf[394] *= k_f; + qr[394] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[41] - g_RT[43])); + // reaction 391: C3H5-S + H2O2 => C3H6 + HO2 + k_f = 0.01377 * exp((2.304) * logT - (1944.42919666944) * invT); + qf[395] *= k_f; + qr[395] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[41] + g_RT[43])); + // reaction 392: C3H6 + HO2 => C3H5-T + H2O2 + k_f = 0.009 * exp((2.5) * logT - (11870.8811463333) * invT); + qf[396] *= k_f; + qr[396] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[41] - g_RT[44])); + // reaction 393: C3H5-T + H2O2 => C3H6 + HO2 + k_f = 0.001577 * exp((2.497) * logT - (976.743548326961) * invT); + qf[397] *= k_f; + qr[397] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[41] + g_RT[44])); + // reaction 394: C3H6 + H => C3H5-A + H2 + k_f = 0.173 * exp((2.5) * logT - (1254.01593118536) * invT); + qf[398] *= k_f; + qr[398] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[41] - g_RT[42])); + // reaction 395: C3H5-A + H2 => C3H6 + H + k_f = 0.07023 * exp((2.515) * logT - (9143.44681767176) * invT); + qf[399] *= k_f; + qr[399] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[41] + g_RT[42])); + // reaction 396: C3H6 + H => C3H5-S + H2 + k_f = 0.804 * exp((2.5) * logT - (6179.50065608196) * invT); + qf[400] *= k_f; + qr[400] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[41] - g_RT[43])); + // reaction 397: C3H5-S + H2 => C3H6 + H + k_f = 0.001063 * exp((2.999) * logT - (2277.55862943216) * invT); + qf[401] *= k_f; + qr[401] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[41] + g_RT[43])); + // reaction 398: C3H6 + H => C3H5-T + H2 + k_f = 0.405 * exp((2.5) * logT - (4928.50402489142) * invT); + qf[402] *= k_f; + qr[402] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[41] - g_RT[44])); + // reaction 399: C3H5-T + H2 => C3H6 + H + k_f = 0.0001227 * exp((3.192) * logT - (2088.34916308959) * invT); + qf[403] *= k_f; + qr[403] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[41] + g_RT[44])); + // reaction 400: C3H6 + H => C2H4 + CH3 + k_f = 23000000 * exp(-(1281.69284780462) * invT); + qf[404] *= k_f; + qr[404] *= k_f * exp(-(g_RT[0] - g_RT[20] - g_RT[25] + g_RT[41])); + // reaction 401: C2H4 + CH3 => C3H6 + H + k_f = 72.72 * exp((1.271) * logT - (5636.02665701286) * invT); + qf[405] *= k_f; + qr[405] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[25] - g_RT[41])); + // reaction 402: C3H6 + O2 => C3H5-A + HO2 + k_f = 4000000 * exp(-(20078.3449656083) * invT); + qf[406] *= k_f; + qr[406] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[41] - g_RT[42])); + // reaction 403: C3H5-A + HO2 => C3H6 + O2 + k_f = 8514000 * exp((-0.333) * logT - (446.353182568786) * invT); + qf[407] *= k_f; + qr[407] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[41] + g_RT[42])); + // reaction 404: C3H6 + O2 => C3H5-S + HO2 + k_f = 2000000 * exp(-(31652.3282791169) * invT); + qf[408] *= k_f; + qr[408] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[41] - g_RT[43])); + // reaction 405: C3H5-S + HO2 => C3H6 + O2 + k_f = 13870 * exp((0.151) * logT - (230.976449604366) * invT); + qf[409] *= k_f; + qr[409] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[41] + g_RT[43])); + // reaction 406: C3H6 + O2 => C3H5-T + HO2 + k_f = 1400000 * exp(-(30545.2516143465) * invT); + qf[410] *= k_f; + qr[410] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[41] - g_RT[44])); + // reaction 407: C3H5-T + HO2 => C3H6 + O2 + k_f = 2224 * exp((0.344) * logT - (185.686949681942) * invT); + qf[411] *= k_f; + qr[411] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[41] + g_RT[44])); + // reaction 408: C3H6 + CH3 => C3H5-A + CH4 + k_f = 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + qf[412] *= k_f; + qr[412] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[41] - g_RT[42])); + // reaction 409: C3H5-A + CH4 => C3H6 + CH3 + k_f = 0.0008184 * exp((3.07) * logT - (11518.62948027) * invT); + qf[413] *= k_f; + qr[413] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[41] + g_RT[42])); + // reaction 410: C3H6 + CH3 => C3H5-S + CH4 + k_f = 1.348e-06 * exp((3.5) * logT - (6466.33415559065) * invT); + qf[414] *= k_f; + qr[414] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[41] - g_RT[43])); + // reaction 411: C3H5-S + CH4 => C3H6 + CH3 + k_f = 1.626e-06 * exp((3.553) * logT - (3338.84257761431) * invT); + qf[415] *= k_f; + qr[415] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[41] + g_RT[43])); + // reaction 412: C3H6 + CH3 => C3H5-T + CH4 + k_f = 8.4e-07 * exp((3.5) * logT - (5867.50632328303) * invT); + qf[416] *= k_f; + qr[416] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[41] - g_RT[44])); + // reaction 413: C3H5-T + CH4 => C3H6 + CH3 + k_f = 2.322e-07 * exp((3.746) * logT - (3800.29226015724) * invT); + qf[417] *= k_f; + qr[417] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[41] + g_RT[44])); + // reaction 414: C2H5 + C3H6 => C2H6 + C3H5-A + k_f = 100000 * exp(-(4931.52332488625) * invT); + qf[418] *= k_f; + qr[418] *= k_f * exp(-(-g_RT[23] + g_RT[24] + g_RT[41] - g_RT[42])); + // reaction 415: C2H6 + C3H5-A => C2H5 + C3H6 + k_f = 0.5369 * exp((1.33) * logT - (8272.88198582959) * invT); + qf[419] *= k_f; + qr[419] *= k_f * exp(-(g_RT[23] - g_RT[24] - g_RT[41] + g_RT[42])); + // reaction 416: C3H6 + CH3O2 => C3H5-A + CH3O2H + k_f = 324000 * exp(-(7497.92832049032) * invT); + qf[420] *= k_f; + qr[420] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[41] - g_RT[42])); + // reaction 417: C3H5-A + CH3O2H => C3H6 + CH3O2 + k_f = 20000 * exp(-(7548.2499870708) * invT); + qf[421] *= k_f; + qr[421] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[41] + g_RT[42])); + // reaction 418: C3H5-A => C2H2 + CH3 + k_f = 2.397e+48 * exp((-9.9) * logT - (41304.0239292514) * invT); + qf[422] *= k_f; + qr[422] *= k_f * exp(-(-g_RT[20] - g_RT[27] + g_RT[42])) * (refCinv); + // reaction 419: C2H2 + CH3 => C3H5-A + k_f = 2.61e+40 * exp((-9.82) * logT - (18593.8558014844) * invT); + qf[423] *= k_f; + qr[423] *= k_f * exp(-(g_RT[20] + g_RT[27] - g_RT[42])) * (refC); + // reaction 420: C3H5-A => C3H4-A + H + k_f = 41940000000000 * exp((0.216) * logT - (31164.2081132863) * invT); + qf[424] *= k_f; + qr[424] *= k_f * exp(-(-g_RT[0] + g_RT[42] - g_RT[46])) * (refCinv); + // reaction 421: C3H4-A + H => C3H5-A + k_f = 240000 * exp((0.69) * logT - (1513.17251407479) * invT); + qf[425] *= k_f; + qr[425] *= k_f * exp(-(g_RT[0] - g_RT[42] + g_RT[46])) * (refC); + // reaction 422: C3H5-A + HO2 => C3H5O + OH + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[426] *= k_f; + qr[426] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[42] - g_RT[49])); + // reaction 423: C3H5O + OH => C3H5-A + HO2 + k_f = 1605000 * exp((0.06) * logT - (5867.50632328303) * invT); + qf[427] *= k_f; + qr[427] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[42] + g_RT[49])); + // reaction 424: C3H5-A + CH3O2 => C3H5O + CH3O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[428] *= k_f; + qr[428] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[42] - g_RT[49])); + // reaction 425: C3H5O + CH3O => C3H5-A + CH3O2 + k_f = 1990000000 * exp((-0.74) * logT - (8564.74765199633) * invT); + qf[429] *= k_f; + qr[429] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[42] + g_RT[49])); + // reaction 426: C3H5-A + H => C3H4-A + H2 + k_f = 0.001232 * exp((3.035) * logT - (1299.30543110779) * invT); + qf[430] *= k_f; + qr[430] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[42] - g_RT[46])); + // reaction 427: C3H4-A + H2 => C3H5-A + H + k_f = 2.818e-06 * exp((3.784) * logT - (23761.8909592989) * invT); + qf[431] *= k_f; + qr[431] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[42] + g_RT[46])); + // reaction 428: C3H5-A + CH3 => C3H4-A + CH4 + k_f = 100000; + qf[432] *= k_f; + qr[432] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[42] - g_RT[46])); + // reaction 429: C3H4-A + CH4 => C3H5-A + CH3 + k_f = 4921000 * exp((0.05) * logT - (24043.6922921495) * invT); + qf[433] *= k_f; + qr[433] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[42] + g_RT[46])); + // reaction 430: C2H5 + C3H5-A => C2H6 + C3H4-A + k_f = 400000; + qf[434] *= k_f; + qr[434] *= k_f * exp(-(-g_RT[23] + g_RT[24] + g_RT[42] - g_RT[46])); + // reaction 431: C2H6 + C3H4-A => C2H5 + C3H5-A + k_f = 1802000 * exp((0.05) * logT - (20294.7281319043) * invT); + qf[435] *= k_f; + qr[435] *= k_f * exp(-(g_RT[23] - g_RT[24] - g_RT[42] + g_RT[46])); + // reaction 432: C2H5 + C3H5-A => C2H4 + C3H6 + k_f = 400000; + qf[436] *= k_f; + qr[436] *= k_f * exp(-(g_RT[24] - g_RT[25] - g_RT[41] + g_RT[42])); + // reaction 433: C2H4 + C3H6 => C2H5 + C3H5-A + k_f = 69370000000 * exp((-1.33) * logT - (26569.8399544892) * invT); + qf[437] *= k_f; + qr[437] *= k_f * exp(-(-g_RT[24] + g_RT[25] + g_RT[41] - g_RT[42])); + // reaction 434: C2H3 + C3H5-A => C2H4 + C3H4-A + k_f = 1000000; + qf[438] *= k_f; + qr[438] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[42] - g_RT[46])); + // reaction 435: C2H4 + C3H4-A => C2H3 + C3H5-A + k_f = 16240000 * exp((0.05) * logT - (24250.0111251294) * invT); + qf[439] *= k_f; + qr[439] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[42] + g_RT[46])); + // reaction 436: C3H4-A + C3H6 => 2 C3H5-A + k_f = 474.9 * exp((0.734) * logT - (14442.3183085955) * invT); + qf[440] *= k_f; + qr[440] *= k_f * exp(-(g_RT[41] - 2.000000 * g_RT[42] + g_RT[46])); + // reaction 437: 2 C3H5-A => C3H4-A + C3H6 + k_f = 84300 * exp(-(-131.842766440837) * invT); + qf[441] *= k_f; + qr[441] *= k_f * exp(-(-g_RT[41] + 2.000000 * g_RT[42] - g_RT[46])); + // reaction 438: C3H5-A + O2 => C3H4-A + HO2 + k_f = 2.18e+15 * exp((-2.85) * logT - (15478.9446401532) * invT); + qf[442] *= k_f; + qr[442] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[42] - g_RT[46])); + // reaction 439: C3H4-A + HO2 => C3H5-A + O2 + k_f = 26140000000000 * exp((-2.449) * logT - (10421.6171488157) * invT); + qf[443] *= k_f; + qr[443] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[42] + g_RT[46])); + // reaction 440: C3H5-A + O2 => C2H3CHO + OH + k_f = 24700000 * exp((-0.44) * logT - (11584.0476468246) * invT); + qf[444] *= k_f; + qr[444] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[37] + g_RT[42])); + // reaction 441: C2H3CHO + OH => C3H5-A + O2 + k_f = 19890000 * exp((-0.609) * logT - (37811.7002685666) * invT); + qf[445] *= k_f; + qr[445] *= k_f * exp(-(-g_RT[3] + g_RT[4] + g_RT[37] - g_RT[42])); + // reaction 442: C3H5-A + O2 => C2H2 + CH2O + OH + k_f = 9.72e+23 * exp((-5.71) * logT - (10793.9974815112) * invT); + qf[446] *= k_f; + qr[446] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[10] - g_RT[27] + g_RT[42])) * + (refCinv); + // reaction 443: C3H5-S => C2H2 + CH3 + k_f = 9.598e+39 * exp((-8.17) * logT - (21150.1964637724) * invT); + qf[447] *= k_f; + qr[447] *= k_f * exp(-(-g_RT[20] - g_RT[27] + g_RT[43])) * (refCinv); + // reaction 444: C2H2 + CH3 => C3H5-S + k_f = 1.61e+34 * exp((-8.58) * logT - (10230.39481581) * invT); + qf[448] *= k_f; + qr[448] *= k_f * exp(-(g_RT[20] + g_RT[27] - g_RT[43])) * (refC); + // reaction 445: C3H5-S => C3H4-P + H + k_f = 4.187e+15 * exp((-0.79) * logT - (18860.5606343609) * invT); + qf[449] *= k_f; + qr[449] *= k_f * exp(-(-g_RT[0] + g_RT[43] - g_RT[45])) * (refCinv); + // reaction 446: C3H4-P + H => C3H5-S + k_f = 5800000 * exp(-(1559.97166399463) * invT); + qf[450] *= k_f; + qr[450] *= k_f * exp(-(g_RT[0] - g_RT[43] + g_RT[45])) * (refC); + // reaction 447: C3H5-S + O2 => CH3CHO + HCO + k_f = 4335000; + qf[451] *= k_f; + qr[451] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[28] + g_RT[43])); + // reaction 448: CH3CHO + HCO => C3H5-S + O2 + k_f = 161100000000 * exp((-1.27) * logT - (48575.5047501296) * invT); + qf[452] *= k_f; + qr[452] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[28] - g_RT[43])); + // reaction 449: C3H5-S + H => C3H4-A + H2 + k_f = 3333000; + qf[453] *= k_f; + qr[453] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[43] - g_RT[46])); + // reaction 450: C3H4-A + H2 => C3H5-S + H + k_f = 7977000 * exp((0.11) * logT - (34651.499607313) * invT); + qf[454] *= k_f; + qr[454] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[43] + g_RT[46])); + // reaction 451: C3H5-S + CH3 => C3H4-A + CH4 + k_f = 100000; + qf[455] *= k_f; + qr[455] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[43] - g_RT[46])); + // reaction 452: C3H4-A + CH4 => C3H5-S + CH3 + k_f = 6253000 * exp((0.11) * logT - (34893.0436068993) * invT); + qf[456] *= k_f; + qr[456] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[43] + g_RT[46])); + // reaction 453: C3H5-T => C2H2 + CH3 + k_f = 2.163e+40 * exp((-8.31) * logT - (22700.1037944509) * invT); + qf[457] *= k_f; + qr[457] *= k_f * exp(-(-g_RT[20] - g_RT[27] + g_RT[44])) * (refCinv); + // reaction 454: C2H2 + CH3 => C3H5-T + k_f = 1.61e+34 * exp((-8.58) * logT - (10230.39481581) * invT); + qf[458] *= k_f; + qr[458] *= k_f * exp(-(g_RT[20] + g_RT[27] - g_RT[44])) * (refC); + // reaction 455: C3H5-T => C3H4-A + H + k_f = 350800000000000 * exp((-0.44) * logT - (20576.529464755) * invT); + qf[459] *= k_f; + qr[459] *= k_f * exp(-(-g_RT[0] + g_RT[44] - g_RT[46])) * (refCinv); + // reaction 456: C3H4-A + H => C3H5-T + k_f = 8500000 * exp(-(1006.43333160944) * invT); + qf[460] *= k_f; + qr[460] *= k_f * exp(-(g_RT[0] - g_RT[44] + g_RT[46])) * (refC); + // reaction 457: C3H5-T => C3H4-P + H + k_f = 1.075e+15 * exp((-0.6) * logT - (19368.8094668237) * invT); + qf[461] *= k_f; + qr[461] *= k_f * exp(-(-g_RT[0] + g_RT[44] - g_RT[45])) * (refCinv); + // reaction 458: C3H4-P + H => C3H5-T + k_f = 6500000 * exp(-(1006.43333160944) * invT); + qf[462] *= k_f; + qr[462] *= k_f * exp(-(g_RT[0] - g_RT[44] + g_RT[45])) * (refC); + // reaction 459: C3H5-T + O2 => C3H4-A + HO2 + k_f = 1.89e+24 * exp((-5.59) * logT - (7819.98698660534) * invT); + qf[463] *= k_f; + qr[463] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[44] - g_RT[46])); + // reaction 460: C3H4-A + HO2 => C3H5-T + O2 + k_f = 3.037e+25 * exp((-5.865) * logT - (13491.2388102245) * invT); + qf[464] *= k_f; + qr[464] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[44] + g_RT[46])); + // reaction 461: C3H5-T + O2 => CH3COCH2 + O + k_f = 381000000000 * exp((-1.36) * logT - (2807.94899519034) * invT); + qf[465] *= k_f; + qr[465] *= k_f * exp(-(-g_RT[2] + g_RT[3] - g_RT[36] + g_RT[44])); + // reaction 462: CH3COCH2 + O => C3H5-T + O2 + k_f = 200000 * exp(-(8806.29165158259) * invT); + qf[466] *= k_f; + qr[466] *= k_f * exp(-(g_RT[2] - g_RT[3] + g_RT[36] - g_RT[44])); + // reaction 463: C3H5-T + O2 => CH2O + CH3CO + k_f = 3.71e+19 * exp((-3.96) * logT - (3544.15497726264) * invT); + qf[467] *= k_f; + qr[467] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[29] + g_RT[44])); + // reaction 464: CH2O + CH3CO => C3H5-T + O2 + k_f = 1.872e+21 * exp((-4.43) * logT - (50925.5265794376) * invT); + qf[468] *= k_f; + qr[468] *= k_f * exp(-(-g_RT[3] + g_RT[10] + g_RT[29] - g_RT[44])); + // reaction 465: C3H5-T + H => C3H4-P + H2 + k_f = 3333000; + qf[469] *= k_f; + qr[469] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[44] - g_RT[45])); + // reaction 466: C3H4-P + H2 => C3H5-T + H + k_f = 21380000000 * exp((-0.88) * logT - (35753.5441054253) * invT); + qf[470] *= k_f; + qr[470] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[44] + g_RT[45])); + // reaction 467: C3H5-T + CH3 => C3H4-P + CH4 + k_f = 100000; + qf[471] *= k_f; + qr[471] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[44] - g_RT[45])); + // reaction 468: C3H4-P + CH4 => C3H5-T + CH3 + k_f = 16760000000 * exp((-0.88) * logT - (35995.0881050116) * invT); + qf[472] *= k_f; + qr[472] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[44] + g_RT[45])); + // reaction 469: C3H4-A + M => C3H3 + H + M + k_f = 114300000000 * exp(-(35225.1666063304) * invT); + Corr = mixture; + qf[31] *= Corr * k_f; + qr[31] *= Corr * k_f * exp(-(-g_RT[0] + g_RT[46] - g_RT[47])) * (refCinv); + // reaction 470: C3H3 + H + M => C3H4-A + M + k_f = 1798 * exp((-0.38) * logT - (5339.12882418808) * invT); + Corr = mixture; + qf[32] *= Corr * k_f; + qr[32] *= Corr * k_f * exp(-(g_RT[0] - g_RT[46] + g_RT[47])) * (refC); + // reaction 471: C3H4-A => C3H4-P + k_f = 1.202e+15 * exp(-(46497.2199203561) * invT); + qf[473] *= k_f; + qr[473] *= k_f * exp(-(-g_RT[45] + g_RT[46])); + // reaction 472: C3H4-P => C3H4-A + k_f = 3.222e+18 * exp((-0.99) * logT - (48605.6977500779) * invT); + qf[474] *= k_f; + qr[474] *= k_f * exp(-(g_RT[45] - g_RT[46])); + // reaction 473: C3H4-A + O2 => C3H3 + HO2 + k_f = 40000000 * exp(-(19705.9646329128) * invT); + qf[475] *= k_f; + qr[475] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[46] - g_RT[47])); + // reaction 474: C3H3 + HO2 => C3H4-A + O2 + k_f = 317000 * exp((-0.086) * logT - (156.500383065268) * invT); + qf[476] *= k_f; + qr[476] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[46] + g_RT[47])); + // reaction 475: C3H4-A + HO2 => CH2 + CH2CO + OH + k_f = 4000000 * exp(-(9561.11665028967) * invT); + qf[477] *= k_f; + qr[477] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[21] - g_RT[30] + g_RT[46])) * + (refCinv); + // reaction 476: CH2 + CH2CO + OH => C3H4-A + HO2 + k_f = 1e-12; + qf[478] *= k_f; + qr[478] *= + k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[21] + g_RT[30] - g_RT[46])) * (refC); + // reaction 477: C3H4-A + OH => CH2CO + CH3 + k_f = 3120000 * exp(-(-199.777016324474) * invT); + qf[479] *= k_f; + qr[479] *= k_f * exp(-(g_RT[4] - g_RT[20] - g_RT[30] + g_RT[46])); + // reaction 478: CH2CO + CH3 => C3H4-A + OH + k_f = 180600000000 * exp((-1.38) * logT - (18151.0251355762) * invT); + qf[480] *= k_f; + qr[480] *= k_f * exp(-(-g_RT[4] + g_RT[20] + g_RT[30] - g_RT[46])); + // reaction 479: C3H4-A + OH => C3H3 + H2O + k_f = 10 * exp((2) * logT - (503.21666580472) * invT); + qf[481] *= k_f; + qr[481] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[46] - g_RT[47])); + // reaction 480: C3H3 + H2O => C3H4-A + OH + k_f = 0.1602 * exp((2.157) * logT - (15967.0648059838) * invT); + qf[482] *= k_f; + qr[482] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[46] + g_RT[47])); + // reaction 481: C3H4-A + O => C2H4 + CO + k_f = 7800000 * exp(-(805.146665287552) * invT); + qf[483] *= k_f; + qr[483] *= k_f * exp(-(g_RT[2] - g_RT[8] - g_RT[25] + g_RT[46])); + // reaction 482: C2H4 + CO => C3H4-A + O + k_f = 326.9 * exp((1.252) * logT - (61342.1115615953) * invT); + qf[484] *= k_f; + qr[484] *= k_f * exp(-(-g_RT[2] + g_RT[8] + g_RT[25] - g_RT[46])); + // reaction 483: C3H4-A + O => C2H2 + CH2O + k_f = 3e-09 * exp((4.61) * logT - (-2135.14831300943) * invT); + qf[485] *= k_f; + qr[485] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[27] + g_RT[46])); + // reaction 484: C2H2 + CH2O => C3H4-A + O + k_f = 0.000232 * exp((3.23) * logT - (40856.1610966852) * invT); + qf[486] *= k_f; + qr[486] *= k_f * exp(-(-g_RT[2] + g_RT[10] + g_RT[27] - g_RT[46])); + // reaction 485: C3H4-A + H => C3H3 + H2 + k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); + qf[487] *= k_f; + qr[487] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[46] - g_RT[47])); + // reaction 486: C3H3 + H2 => C3H4-A + H + k_f = 0.03022 * exp((2.262) * logT - (10487.0353153704) * invT); + qf[488] *= k_f; + qr[488] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[46] + g_RT[47])); + // reaction 487: C3H4-A + CH3 => C3H3 + CH4 + k_f = 3.67e-08 * exp((4.01) * logT - (3436.96982744624) * invT); + qf[489] *= k_f; + qr[489] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[46] - g_RT[47])); + // reaction 488: C3H3 + CH4 => C3H4-A + CH3 + k_f = 5.06e-08 * exp((3.826) * logT - (12182.8754791323) * invT); + qf[490] *= k_f; + qr[490] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[46] + g_RT[47])); + // reaction 489: C3H4-A + C3H5-A => C3H3 + C3H6 + k_f = 200000 * exp(-(3874.76832669634) * invT); + qf[491] *= k_f; + qr[491] *= k_f * exp(-(-g_RT[41] + g_RT[42] + g_RT[46] - g_RT[47])); + // reaction 490: C3H3 + C3H6 => C3H4-A + C3H5-A + k_f = 26440000000000 * exp((-2.71) * logT - (21205.5502970109) * invT); + qf[492] *= k_f; + qr[492] *= k_f * exp(-(g_RT[41] - g_RT[42] - g_RT[46] + g_RT[47])); + // reaction 491: C3H4-P + M => C3H3 + H + M + k_f = 114300000000 * exp(-(35225.1666063304) * invT); + Corr = mixture; + qf[33] *= Corr * k_f; + qr[33] *= Corr * k_f * exp(-(-g_RT[0] + g_RT[45] - g_RT[47])) * (refCinv); + // reaction 492: C3H3 + H + M => C3H4-P + M + k_f = 0.6708 * exp((0.61) * logT - (3230.6509944663) * invT); + Corr = mixture; + qf[34] *= Corr * k_f; + qr[34] *= Corr * k_f * exp(-(g_RT[0] - g_RT[45] + g_RT[47])) * (refC); + // reaction 493: C3H4-P + O2 => CH2 + HCCO + OH + k_f = 10 * exp((1.5) * logT - (15146.8216407221) * invT); + qf[493] *= k_f; + qr[493] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[21] - g_RT[31] + g_RT[45])) * + (refCinv); + // reaction 494: CH2 + HCCO + OH => C3H4-P + O2 + k_f = 1e-12; + qf[494] *= k_f; + qr[494] *= + k_f * exp(-(-g_RT[3] + g_RT[4] + g_RT[21] + g_RT[31] - g_RT[45])) * (refC); + // reaction 495: C3H4-P + O2 => C3H3 + HO2 + k_f = 20000000 * exp(-(20933.8132974763) * invT); + qf[495] *= k_f; + qr[495] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[45] - g_RT[47])); + // reaction 496: C3H3 + HO2 => C3H4-P + O2 + k_f = 637100 * exp((-0.208) * logT - (513.784215786619) * invT); + qf[496] *= k_f; + qr[496] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[45] + g_RT[47])); + // reaction 497: C3H4-P + HO2 => C2H4 + CO + OH + k_f = 3000000 * exp(-(9561.11665028967) * invT); + qf[497] *= k_f; + qr[497] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[8] - g_RT[25] + g_RT[45])) * + (refCinv); + // reaction 498: C2H4 + CO + OH => C3H4-P + HO2 + k_f = 1e-12; + qf[498] *= k_f; + qr[498] *= + k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[8] + g_RT[25] - g_RT[45])) * (refC); + // reaction 499: C3H4-P + OH => C3H3 + H2O + k_f = 10 * exp((2) * logT - (503.21666580472) * invT); + qf[499] *= k_f; + qr[499] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[45] - g_RT[47])); + // reaction 500: C3H3 + H2O => C3H4-P + OH + k_f = 0.6441 * exp((2.034) * logT - (15096.4999741416) * invT); + qf[500] *= k_f; + qr[500] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[45] + g_RT[47])); + // reaction 501: C3H4-P + OH => CH2CO + CH3 + k_f = 5e-10 * exp((4.5) * logT - (-503.21666580472) * invT); + qf[501] *= k_f; + qr[501] *= k_f * exp(-(g_RT[4] - g_RT[20] - g_RT[30] + g_RT[45])); + // reaction 502: CH2CO + CH3 => C3H4-P + OH + k_f = 1.079e-08 * exp((4.11) * logT - (15740.6173063716) * invT); + qf[502] *= k_f; + qr[502] *= k_f * exp(-(-g_RT[4] + g_RT[20] + g_RT[30] - g_RT[45])); + // reaction 503: C3H4-P + O => C2H3 + HCO + k_f = 3200000 * exp(-(1011.46549826749) * invT); + qf[503] *= k_f; + qr[503] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[26] + g_RT[45])); + // reaction 504: C2H3 + HCO => C3H4-P + O + k_f = 2548000 * exp((-0.39) * logT - (16279.0591387827) * invT); + qf[504] *= k_f; + qr[504] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[26] - g_RT[45])); + // reaction 505: C3H4-P + O => CH3 + HCCO + k_f = 960 * exp((1) * logT); + qf[505] *= k_f; + qr[505] *= k_f * exp(-(g_RT[2] - g_RT[20] - g_RT[31] + g_RT[45])); + // reaction 506: CH3 + HCCO => C3H4-P + O + k_f = 0.0143 * exp((1.793) * logT - (13581.8178100694) * invT); + qf[506] *= k_f; + qr[506] *= k_f * exp(-(-g_RT[2] + g_RT[20] + g_RT[31] - g_RT[45])); + // reaction 507: C3H4-P + O => CH2 + H + HCCO + k_f = 3.2e-25 * exp(-(1011.46549826749) * invT); + qf[507] *= k_f; + qr[507] *= k_f * exp(-(-g_RT[0] + g_RT[2] - g_RT[21] - g_RT[31] + g_RT[45])) * + (refCinv); + // reaction 508: CH2 + H + HCCO => C3H4-P + O + k_f = 1e-42; + qf[508] *= k_f; + qr[508] *= + k_f * exp(-(g_RT[0] - g_RT[2] + g_RT[21] + g_RT[31] - g_RT[45])) * (refC); + // reaction 509: C3H4-P + O => C3H3 + OH + k_f = 765 * exp((1.5) * logT - (4327.66332592059) * invT); + qf[509] *= k_f; + qr[509] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[45] - g_RT[47])); + // reaction 510: C3H3 + OH => C3H4-P + O + k_f = 217.7 * exp((1.31) * logT - (11307.2784806321) * invT); + qf[510] *= k_f; + qr[510] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[45] + g_RT[47])); + // reaction 511: C3H4-P + H => C3H3 + H2 + k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); + qf[511] *= k_f; + qr[511] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[45] - g_RT[47])); + // reaction 512: C3H3 + H2 => C3H4-P + H + k_f = 0.1215 * exp((2.14) * logT - (9616.47048352819) * invT); + qf[512] *= k_f; + qr[512] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[45] + g_RT[47])); + // reaction 513: C3H4-P + CH3 => C3H3 + CH4 + k_f = 1.5e-06 * exp((3.5) * logT - (2818.01332850643) * invT); + qf[513] *= k_f; + qr[513] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[45] - g_RT[47])); + // reaction 514: C3H3 + CH4 => C3H4-P + CH3 + k_f = 8.313e-06 * exp((3.195) * logT - (10693.3541483503) * invT); + qf[514] *= k_f; + qr[514] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[45] + g_RT[47])); + // reaction 515: C2H3 + C3H4-P => C2H4 + C3H3 + k_f = 1000000 * exp(-(3874.76832669634) * invT); + qf[515] *= k_f; + qr[515] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[45] - g_RT[47])); + // reaction 516: C2H4 + C3H3 => C2H3 + C3H4-P + k_f = 954100 * exp((-0.39) * logT - (26393.7141214575) * invT); + qf[516] *= k_f; + qr[516] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[45] + g_RT[47])); + // reaction 517: C3H4-P + C3H5-A => C3H3 + C3H6 + k_f = 1000000 * exp(-(3874.76832669634) * invT); + qf[517] *= k_f; + qr[517] *= k_f * exp(-(-g_RT[41] + g_RT[42] + g_RT[45] - g_RT[47])); + // reaction 518: C3H3 + C3H6 => C3H4-P + C3H5-A + k_f = 49310000000 * exp((-1.73) * logT - (19097.0724672891) * invT); + qf[518] *= k_f; + qr[518] *= k_f * exp(-(g_RT[41] - g_RT[42] - g_RT[45] + g_RT[47])); + // reaction 519: C3H3 + OH => C3H2 + H2O + k_f = 10000000; + qf[519] *= k_f; + qr[519] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[47] - g_RT[48])); + // reaction 520: C3H2 + H2O => C3H3 + OH + k_f = 1343000000 * exp(-(7890.437319818) * invT); + qf[520] *= k_f; + qr[520] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[47] + g_RT[48])); + // reaction 521: C3H3 + O2 => CH2CO + HCO + k_f = 30100 * exp(-(1444.23183085955) * invT); + qf[521] *= k_f; + qr[521] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[30] + g_RT[47])); + // reaction 522: CH2CO + HCO => C3H3 + O2 + k_f = 488100 * exp(-(29926.2951154067) * invT); + qf[522] *= k_f; + qr[522] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[30] - g_RT[47])); + // reaction 523: C3H2 + O2 => HCCO + HCO + k_f = 50000000; + qf[523] *= k_f; + qr[523] *= k_f * exp(-(g_RT[3] - g_RT[11] - g_RT[31] + g_RT[48])); + // reaction 524: HCCO + HCO => C3H2 + O2 + k_f = 232600000 * exp((-0.214) * logT - (38843.2944334663) * invT); + qf[524] *= k_f; + qr[524] *= k_f * exp(-(-g_RT[3] + g_RT[11] + g_RT[31] - g_RT[48])); + // reaction 525: C3H4-A + HO2 => C2H4 + CO + OH + k_f = 1000000 * exp(-(7045.03332126608) * invT); + qf[525] *= k_f; + qr[525] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[8] - g_RT[25] + g_RT[46])) * + (refCinv); + // reaction 526: C2H4 + CO + OH => C3H4-A + HO2 + k_f = 1e-12; + qf[526] *= k_f; + qr[526] *= + k_f * exp(-(g_RT[4] - g_RT[6] + g_RT[8] + g_RT[25] - g_RT[46])) * (refC); + // reaction 527: C3H4-A + HO2 => C3H3 + H2O2 + k_f = 30000000 * exp(-(7045.03332126608) * invT); + qf[527] *= k_f; + qr[527] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[46] - g_RT[47])); + // reaction 528: C3H3 + H2O2 => C3H4-A + HO2 + k_f = 15510000000 * exp((-1.38) * logT - (22141.5332954077) * invT); + qf[528] *= k_f; + qr[528] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[46] + g_RT[47])); + // reaction 529: C2H2 + CH3 => C3H4-P + H + k_f = 422.9 * exp((1.143) * logT - (6083.88948957906) * invT); + qf[529] *= k_f; + qr[529] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[27] - g_RT[45])); + // reaction 530: C3H4-P + H => C2H2 + CH3 + k_f = 100000000 * exp(-(2012.86666321888) * invT); + qf[530] *= k_f; + qr[530] *= k_f * exp(-(g_RT[0] - g_RT[20] - g_RT[27] + g_RT[45])); + // reaction 531: C2H2 + CH3 => C3H4-A + H + k_f = 67400000000000 * exp((-2.08) * logT - (15896.6144727711) * invT); + qf[531] *= k_f; + qr[531] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[27] - g_RT[46])); + // reaction 532: C3H4-A + H => C2H2 + CH3 + k_f = 6.407e+19 * exp((-3.345) * logT - (10955.0268145687) * invT); + qf[532] *= k_f; + qr[532] *= k_f * exp(-(g_RT[0] - g_RT[20] - g_RT[27] + g_RT[46])); + // reaction 533: C3H3 + H => C3H2 + H2 + k_f = 50000000; + qf[533] *= k_f; + qr[533] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[47] - g_RT[48])); + // reaction 534: C3H2 + H2 => C3H3 + H + k_f = 59.99 * exp((1.365) * logT - (2068.2204964574) * invT); + qf[534] *= k_f; + qr[534] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[47] + g_RT[48])); + // reaction 535: C3H2 + OH => C2H2 + HCO + k_f = 50000000; + qf[535] *= k_f; + qr[535] *= k_f * exp(-(g_RT[4] - g_RT[11] - g_RT[27] + g_RT[48])); + // reaction 536: C2H2 + HCO => C3H2 + OH + k_f = 22820000000 * exp((-0.254) * logT - (37751.3142686701) * invT); + qf[536] *= k_f; + qr[536] *= k_f * exp(-(-g_RT[4] + g_RT[11] + g_RT[27] - g_RT[48])); + // reaction 537: C3H2 + O2 => CO + H + HCCO + k_f = 50000000; + qf[537] *= k_f; + qr[537] *= k_f * exp(-(-g_RT[0] + g_RT[3] - g_RT[8] - g_RT[31] + g_RT[48])) * + (refCinv); + // reaction 538: CH3CHCO + OH => C2H5 + CO2 + k_f = 1730000 * exp(-(-508.248832462767) * invT); + qf[538] *= k_f; + qr[538] *= k_f * exp(-(g_RT[4] - g_RT[9] - g_RT[24] + g_RT[54])); + // reaction 539: CH3CHCO + H => C2H5 + CO + k_f = 4400000 * exp(-(734.193115409086) * invT); + qf[539] *= k_f; + qr[539] *= k_f * exp(-(g_RT[0] - g_RT[8] - g_RT[24] + g_RT[54])); + // reaction 540: CH3CHCO + O => CH3CHO + CO + k_f = 3200000 * exp(-(-219.905682956663) * invT); + qf[540] *= k_f; + qr[540] *= k_f * exp(-(g_RT[2] - g_RT[8] - g_RT[28] + g_RT[54])); + // reaction 541: IC3H7O2 => IC3H7 + O2 + k_f = 3.132e+22 * exp((-2.167) * logT - (19202.7479671081) * invT); + qf[541] *= k_f; + qr[541] *= k_f * exp(-(-g_RT[3] - g_RT[40] + g_RT[52])) * (refCinv); + // reaction 542: IC3H7 + O2 => IC3H7O2 + k_f = 7540000; + qf[542] *= k_f; + qr[542] *= k_f * exp(-(g_RT[3] + g_RT[40] - g_RT[52])) * (refC); + // reaction 543: IC3H7O2 => C3H6OOH2-1 + k_f = 1800000000000 * exp(-(14794.5699746588) * invT); + qf[543] *= k_f; + qr[543] *= k_f * exp(-(-g_RT[50] + g_RT[52])); + // reaction 544: C3H6OOH2-1 => IC3H7O2 + k_f = 11220000000 * exp((0.119) * logT - (5942.98882315374) * invT); + qf[544] *= k_f; + qr[544] *= k_f * exp(-(g_RT[50] - g_RT[52])); + // reaction 545: C3H6OOH2-1 => C3H6 + HO2 + k_f = 3.239e+18 * exp((-2) * logT - (9546.02015031553) * invT); + qf[545] *= k_f; + qr[545] *= k_f * exp(-(-g_RT[6] - g_RT[41] + g_RT[50])) * (refCinv); + // reaction 546: C3H6 + HO2 => C3H6OOH2-1 + k_f = 100000 * exp(-(5912.79582320546) * invT); + qf[546] *= k_f; + qr[546] *= k_f * exp(-(g_RT[6] + g_RT[41] - g_RT[50])) * (refC); + // reaction 547: C3H6OOH2-1O2 => C3H6OOH2-1 + O2 + k_f = 5.227e+22 * exp((-2.244) * logT - (19031.6543007345) * invT); + qf[547] *= k_f; + qr[547] *= k_f * exp(-(-g_RT[3] - g_RT[50] + g_RT[51])) * (refCinv); + // reaction 548: C3H6OOH2-1 + O2 => C3H6OOH2-1O2 + k_f = 4520000; + qf[548] *= k_f; + qr[548] *= k_f * exp(-(g_RT[3] + g_RT[50] - g_RT[51])) * (refC); + // reaction 549: C3H6OOH2-1O2 => C3KET21 + OH + k_f = 300000000000 * exp(-(12001.7174794426) * invT); + qf[549] *= k_f; + qr[549] *= k_f * exp(-(-g_RT[4] + g_RT[51] - g_RT[53])) * (refCinv); + // reaction 550: C3KET21 + OH => C3H6OOH2-1O2 + k_f = 0.001397 * exp((1.834) * logT - (25035.0291237848) * invT); + qf[550] *= k_f; + qr[550] *= k_f * exp(-(g_RT[4] - g_RT[51] + g_RT[53])) * (refC); + // reaction 551: C3KET21 => CH2O + CH3CO + OH + k_f = 1e+16 * exp(-(21638.3166296029) * invT); + qf[551] *= k_f; + qr[551] *= k_f * exp(-(-g_RT[4] - g_RT[10] - g_RT[29] + g_RT[53])) * + ((refCinv * refCinv)); + // reaction 552: C3H5O => C2H3CHO + H + k_f = 100000000000000 * exp(-(14643.6049749173) * invT); + qf[552] *= k_f; + qr[552] *= k_f * exp(-(-g_RT[0] - g_RT[37] + g_RT[49])) * (refCinv); + // reaction 553: C2H3CHO + H => C3H5O + k_f = 167600000 * exp((-0.156) * logT - (9908.33614969493) * invT); + qf[553] *= k_f; + qr[553] *= k_f * exp(-(g_RT[0] + g_RT[37] - g_RT[49])) * (refC); + // reaction 554: C3H5O => C2H3 + CH2O + k_f = 1.464e+20 * exp((-1.968) * logT - (17657.8728030876) * invT); + qf[554] *= k_f; + qr[554] *= k_f * exp(-(-g_RT[10] - g_RT[26] + g_RT[49])) * (refCinv); + // reaction 555: C2H3 + CH2O => C3H5O + k_f = 150000 * exp(-(5334.09665753003) * invT); + qf[555] *= k_f; + qr[555] *= k_f * exp(-(g_RT[10] + g_RT[26] - g_RT[49])) * (refC); + // reaction 556: C3H5O + O2 => C2H3CHO + HO2 + k_f = 1000000 * exp(-(3019.29999482832) * invT); + qf[556] *= k_f; + qr[556] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[37] + g_RT[49])); + // reaction 557: C2H3CHO + HO2 => C3H5O + O2 + k_f = 128800 * exp(-(16102.933305751) * invT); + qf[557] *= k_f; + qr[557] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[37] - g_RT[49])); + // reaction 558: IC3H7O2 => C3H6 + HO2 + k_f = 1.015e+43 * exp((-9.409) * logT - (20878.4594642378) * invT); + qf[558] *= k_f; + qr[558] *= k_f * exp(-(-g_RT[6] - g_RT[41] + g_RT[52])) * (refCinv); + // reaction 559: C3H6 + HO2 => IC3H7O2 + k_f = 1.954e+27 * exp((-7.289) * logT - (8388.62181896468) * invT); + qf[559] *= k_f; + qr[559] *= k_f * exp(-(g_RT[6] + g_RT[41] - g_RT[52])) * (refC); + // reaction 560: SC4H9 => C3H6 + CH3 + k_f = 48030000000 * exp((1.044) * logT - (15272.6258071732) * invT); + qf[560] *= k_f; + qr[560] *= k_f * exp(-(-g_RT[20] - g_RT[41] + g_RT[55])) * (refCinv); + // reaction 561: C3H6 + CH3 => SC4H9 + k_f = 0.0176 * exp((2.48) * logT - (3084.71816138293) * invT); + qf[561] *= k_f; + qr[561] *= k_f * exp(-(g_RT[20] + g_RT[41] - g_RT[55])) * (refC); + // reaction 562: HO2 + TC4H9 => OH + TC4H9O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[562] *= k_f; + qr[562] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[57] - g_RT[63])); + // reaction 563: OH + TC4H9O => HO2 + TC4H9 + k_f = 4083000000000 * exp((-1.329) * logT - (14417.1574753052) * invT); + qf[563] *= k_f; + qr[563] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[57] + g_RT[63])); + // reaction 564: CH3O2 + TC4H9 => CH3O + TC4H9O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[564] *= k_f; + qr[564] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[57] - g_RT[63])); + // reaction 565: CH3O + TC4H9O => CH3O2 + TC4H9 + k_f = 255400000000 * exp((-1.03) * logT - (16550.7961383172) * invT); + qf[565] *= k_f; + qr[565] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[57] + g_RT[63])); + // reaction 566: IC4H9 => H + IC4H8 + k_f = 33710000000000 * exp((0.124) * logT - (16938.2729709869) * invT); + qf[566] *= k_f; + qr[566] *= k_f * exp(-(-g_RT[0] + g_RT[56] - g_RT[58])) * (refCinv); + // reaction 567: H + IC4H8 => IC4H9 + k_f = 625000 * exp((0.51) * logT - (1318.42766440837) * invT); + qf[567] *= k_f; + qr[567] *= k_f * exp(-(g_RT[0] - g_RT[56] + g_RT[58])) * (refC); + // reaction 568: IC4H9 => C3H6 + CH3 + k_f = 950400000000 * exp((0.773) * logT - (15448.7516402049) * invT); + qf[568] *= k_f; + qr[568] *= k_f * exp(-(-g_RT[20] - g_RT[41] + g_RT[56])) * (refCinv); + // reaction 569: C3H6 + CH3 => IC4H9 + k_f = 0.00189 * exp((2.67) * logT - (3447.03416076233) * invT); + qf[569] *= k_f; + qr[569] *= k_f * exp(-(g_RT[20] + g_RT[41] - g_RT[56])) * (refC); + // reaction 570: TC4H9 => H + IC4H8 + k_f = 1128000000000 * exp((0.703) * logT - (18397.6013018206) * invT); + qf[570] *= k_f; + qr[570] *= k_f * exp(-(-g_RT[0] + g_RT[57] - g_RT[58])) * (refCinv); + // reaction 571: H + IC4H8 => TC4H9 + k_f = 1060000 * exp((0.51) * logT - (618.956498939805) * invT); + qf[571] *= k_f; + qr[571] *= k_f * exp(-(g_RT[0] - g_RT[57] + g_RT[58])) * (refC); + // reaction 572: O2 + TC4H9 => HO2 + IC4H8 + k_f = 8.37e-07 * exp((3.59) * logT - (6018.47132302445) * invT); + qf[572] *= k_f; + qr[572] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[57] - g_RT[58])); + // reaction 573: HO2 + IC4H8 => O2 + TC4H9 + k_f = 1.648e-06 * exp((3.325) * logT - (12832.0249780204) * invT); + qf[573] *= k_f; + qr[573] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[57] + g_RT[58])); + // reaction 574: IC4H9 + O2 => HO2 + IC4H8 + k_f = 1.07e-06 * exp((3.71) * logT - (4690.9857586316) * invT); + qf[574] *= k_f; + qr[574] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[56] - g_RT[58])); + // reaction 575: HO2 + IC4H8 => IC4H9 + O2 + k_f = 4.158e-08 * exp((4.024) * logT - (13662.3324765981) * invT); + qf[575] *= k_f; + qr[575] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[56] + g_RT[58])); + // reaction 576: IC4H9O2 => IC4H9 + O2 + k_f = 6.64e+19 * exp((-1.575) * logT - (18156.0573022343) * invT); + qf[576] *= k_f; + qr[576] *= k_f * exp(-(-g_RT[3] - g_RT[56] + g_RT[61])) * (refCinv); + // reaction 577: IC4H9 + O2 => IC4H9O2 + k_f = 2260000; + qf[577] *= k_f; + qr[577] *= k_f * exp(-(g_RT[3] + g_RT[56] - g_RT[61])) * (refC); + // reaction 578: TC4H9O2 => O2 + TC4H9 + k_f = 3.331e+24 * exp((-2.472) * logT - (19056.8151340247) * invT); + qf[578] *= k_f; + qr[578] *= k_f * exp(-(-g_RT[3] - g_RT[57] + g_RT[60])) * (refCinv); + // reaction 579: O2 + TC4H9 => TC4H9O2 + k_f = 14100000; + qf[579] *= k_f; + qr[579] *= k_f * exp(-(g_RT[3] + g_RT[57] - g_RT[60])) * (refC); + // reaction 580: C3H6 + TC4H9O2 => C3H5-A + TC4H9O2H + k_f = 324000 * exp(-(7497.92832049032) * invT); + qf[580] *= k_f; + qr[580] *= k_f * exp(-(g_RT[41] - g_RT[42] + g_RT[60] - g_RT[64])); + // reaction 581: C3H5-A + TC4H9O2H => C3H6 + TC4H9O2 + k_f = 20000 * exp(-(7548.2499870708) * invT); + qf[581] *= k_f; + qr[581] *= k_f * exp(-(-g_RT[41] + g_RT[42] - g_RT[60] + g_RT[64])); + // reaction 582: IC4H8 + TC4H9O2 => IC4H7 + TC4H9O2H + k_f = 1400000 * exp(-(7497.92832049032) * invT); + qf[582] *= k_f; + qr[582] *= k_f * exp(-(g_RT[58] - g_RT[59] + g_RT[60] - g_RT[64])); + // reaction 583: IC4H7 + TC4H9O2H => IC4H8 + TC4H9O2 + k_f = 316000 * exp(-(6541.81665546136) * invT); + qf[583] *= k_f; + qr[583] *= k_f * exp(-(-g_RT[58] + g_RT[59] - g_RT[60] + g_RT[64])); + // reaction 584: C2H4 + TC4H9O2 => C2H3 + TC4H9O2H + k_f = 700000 * exp(-(8610.03715191875) * invT); + qf[584] *= k_f; + qr[584] *= k_f * exp(-(g_RT[25] - g_RT[26] + g_RT[60] - g_RT[64])); + // reaction 585: C2H3 + TC4H9O2H => C2H4 + TC4H9O2 + k_f = 100000 * exp(-(5032.1666580472) * invT); + qf[585] *= k_f; + qr[585] *= k_f * exp(-(-g_RT[25] + g_RT[26] - g_RT[60] + g_RT[64])); + // reaction 586: CH4 + TC4H9O2 => CH3 + TC4H9O2H + k_f = 11300000 * exp(-(10295.8129823646) * invT); + qf[586] *= k_f; + qr[586] *= k_f * exp(-(g_RT[19] - g_RT[20] + g_RT[60] - g_RT[64])); + // reaction 587: CH3 + TC4H9O2H => CH4 + TC4H9O2 + k_f = 750 * exp(-(644.117332230041) * invT); + qf[587] *= k_f; + qr[587] *= k_f * exp(-(-g_RT[19] + g_RT[20] - g_RT[60] + g_RT[64])); + // reaction 588: H2 + TC4H9O2 => H + TC4H9O2H + k_f = 30100000 * exp(-(13098.7298108969) * invT); + qf[588] *= k_f; + qr[588] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[60] - g_RT[64])); + // reaction 589: H + TC4H9O2H => H2 + TC4H9O2 + k_f = 48000000 * exp(-(4000.57249314752) * invT); + qf[589] *= k_f; + qr[589] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[60] + g_RT[64])); + // reaction 590: C2H6 + TC4H9O2 => C2H5 + TC4H9O2H + k_f = 17000000 * exp(-(10295.8129823646) * invT); + qf[590] *= k_f; + qr[590] *= k_f * exp(-(g_RT[23] - g_RT[24] + g_RT[60] - g_RT[64])); + // reaction 591: C2H5 + TC4H9O2H => C2H6 + TC4H9O2 + k_f = 500000 * exp(-(3270.90832773068) * invT); + qf[591] *= k_f; + qr[591] *= k_f * exp(-(-g_RT[23] + g_RT[24] - g_RT[60] + g_RT[64])); + // reaction 592: CH3CHO + TC4H9O2 => CH3CO + TC4H9O2H + k_f = 2800000 * exp(-(6843.74665494419) * invT); + qf[592] *= k_f; + qr[592] *= k_f * exp(-(g_RT[28] - g_RT[29] + g_RT[60] - g_RT[64])); + // reaction 593: CH3CO + TC4H9O2H => CH3CHO + TC4H9O2 + k_f = 1000000 * exp(-(5032.1666580472) * invT); + qf[593] *= k_f; + qr[593] *= k_f * exp(-(-g_RT[28] + g_RT[29] - g_RT[60] + g_RT[64])); + // reaction 594: C2H3CHO + TC4H9O2 => C2H3CO + TC4H9O2H + k_f = 2800000 * exp(-(6843.74665494419) * invT); + qf[594] *= k_f; + qr[594] *= k_f * exp(-(g_RT[37] - g_RT[38] + g_RT[60] - g_RT[64])); + // reaction 595: C2H3CO + TC4H9O2H => C2H3CHO + TC4H9O2 + k_f = 1000000 * exp(-(5032.1666580472) * invT); + qf[595] *= k_f; + qr[595] *= k_f * exp(-(-g_RT[37] + g_RT[38] - g_RT[60] + g_RT[64])); + // reaction 596: HO2 + TC4H9O2 => O2 + TC4H9O2H + k_f = 17500 * exp(-(-1648.03458051046) * invT); + qf[596] *= k_f; + qr[596] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[60] - g_RT[64])); + // reaction 597: O2 + TC4H9O2H => HO2 + TC4H9O2 + k_f = 38500000 * exp((-0.795) * logT - (16918.1443043547) * invT); + qf[597] *= k_f; + qr[597] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[60] + g_RT[64])); + // reaction 598: H2O2 + TC4H9O2 => HO2 + TC4H9O2H + k_f = 2400000 * exp(-(5032.1666580472) * invT); + qf[598] *= k_f; + qr[598] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[60] - g_RT[64])); + // reaction 599: HO2 + TC4H9O2H => H2O2 + TC4H9O2 + k_f = 2400000 * exp(-(5032.1666580472) * invT); + qf[599] *= k_f; + qr[599] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[60] + g_RT[64])); + // reaction 600: CH2O + TC4H9O2 => HCO + TC4H9O2H + k_f = 130000 * exp(-(4528.94999224248) * invT); + qf[600] *= k_f; + qr[600] *= k_f * exp(-(g_RT[10] - g_RT[11] + g_RT[60] - g_RT[64])); + // reaction 601: HCO + TC4H9O2H => CH2O + TC4H9O2 + k_f = 25000 * exp(-(5082.48832462767) * invT); + qf[601] *= k_f; + qr[601] *= k_f * exp(-(-g_RT[10] + g_RT[11] - g_RT[60] + g_RT[64])); + // reaction 602: CH3O2 + TC4H9O2 => CH3O + O2 + TC4H9O + k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + qf[602] *= k_f; + qr[602] *= k_f * + exp(-(-g_RT[3] - g_RT[16] + g_RT[18] + g_RT[60] - g_RT[63])) * + (refCinv); + // reaction 603: C2H5O2 + TC4H9O2 => C2H5O + O2 + TC4H9O + k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + qf[603] *= k_f; + qr[603] *= k_f * + exp(-(-g_RT[3] - g_RT[32] + g_RT[33] + g_RT[60] - g_RT[63])) * + (refCinv); + // reaction 604: 2 TC4H9O2 => O2 + 2 TC4H9O + k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + qf[604] *= k_f; + qr[604] *= k_f * + exp(-(-g_RT[3] + 2.000000 * g_RT[60] - 2.000000 * g_RT[63])) * + (refCinv); + // reaction 605: HO2 + TC4H9O2 => O2 + OH + TC4H9O + k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + qf[605] *= k_f; + qr[605] *= k_f * exp(-(-g_RT[3] - g_RT[4] + g_RT[6] + g_RT[60] - g_RT[63])) * + (refCinv); + // reaction 606: CH3 + TC4H9O2 => CH3O + TC4H9O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[606] *= k_f; + qr[606] *= k_f * exp(-(-g_RT[16] + g_RT[20] + g_RT[60] - g_RT[63])); + // reaction 607: CH3O + TC4H9O => CH3 + TC4H9O2 + k_f = 782400 * exp((0.229) * logT - (14261.1603089058) * invT); + qf[607] *= k_f; + qr[607] *= k_f * exp(-(g_RT[16] - g_RT[20] - g_RT[60] + g_RT[63])); + // reaction 608: C2H5 + TC4H9O2 => C2H5O + TC4H9O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[608] *= k_f; + qr[608] *= k_f * exp(-(g_RT[24] - g_RT[32] + g_RT[60] - g_RT[63])); + // reaction 609: C2H5O + TC4H9O => C2H5 + TC4H9O2 + k_f = 111200000 * exp((-0.372) * logT - (15473.9124734951) * invT); + qf[609] *= k_f; + qr[609] *= k_f * exp(-(-g_RT[24] + g_RT[32] - g_RT[60] + g_RT[63])); + // reaction 610: TC4H9 + TC4H9O2 => 2 TC4H9O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[610] *= k_f; + qr[610] *= k_f * exp(-(g_RT[57] + g_RT[60] - 2.000000 * g_RT[63])); + // reaction 611: 2 TC4H9O => TC4H9 + TC4H9O2 + k_f = 73730000000 * exp((-0.978) * logT - (16480.3458051046) * invT); + qf[611] *= k_f; + qr[611] *= k_f * exp(-(-g_RT[57] - g_RT[60] + 2.000000 * g_RT[63])); + // reaction 612: C3H5-A + TC4H9O2 => C3H5O + TC4H9O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[612] *= k_f; + qr[612] *= k_f * exp(-(g_RT[42] - g_RT[49] + g_RT[60] - g_RT[63])); + // reaction 613: C3H5O + TC4H9O => C3H5-A + TC4H9O2 + k_f = 28980 * exp((0.411) * logT - (7930.69465308238) * invT); + qf[613] *= k_f; + qr[613] *= k_f * exp(-(-g_RT[42] + g_RT[49] - g_RT[60] + g_RT[63])); + // reaction 614: IC4H7 + TC4H9O2 => IC4H7O + TC4H9O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[614] *= k_f; + qr[614] *= k_f * exp(-(g_RT[59] + g_RT[60] - g_RT[63] - g_RT[65])); + // reaction 615: IC4H7O + TC4H9O => IC4H7 + TC4H9O2 + k_f = 61720 * exp((0.401) * logT - (7507.99265380642) * invT); + qf[615] *= k_f; + qr[615] *= k_f * exp(-(-g_RT[59] - g_RT[60] + g_RT[63] + g_RT[65])); + // reaction 616: TC4H9O2H => OH + TC4H9O + k_f = 5.95e+15 * exp(-(21406.8369633328) * invT); + qf[616] *= k_f; + qr[616] *= k_f * exp(-(-g_RT[4] - g_RT[63] + g_RT[64])) * (refCinv); + // reaction 617: OH + TC4H9O => TC4H9O2H + k_f = 6.677 * exp((1.939) * logT - (-1299.30543110779) * invT); + qf[617] *= k_f; + qr[617] *= k_f * exp(-(g_RT[4] + g_RT[63] - g_RT[64])) * (refC); + // reaction 618: TC4H9O => CH3 + CH3COCH3 + k_f = 9.558e+22 * exp((-2.548) * logT - (9384.99081725802) * invT); + qf[618] *= k_f; + qr[618] *= k_f * exp(-(-g_RT[20] - g_RT[35] + g_RT[63])) * (refCinv); + // reaction 619: CH3 + CH3COCH3 => TC4H9O + k_f = 150000 * exp(-(5988.27832307616) * invT); + qf[619] *= k_f; + qr[619] *= k_f * exp(-(g_RT[20] + g_RT[35] - g_RT[63])) * (refC); + // reaction 620: IC3H7CHO => H + TC3H6CHO + k_f = 2.304e+18 * exp((-0.91) * logT - (46295.9332540342) * invT); + qf[620] *= k_f; + qr[620] *= k_f * exp(-(-g_RT[0] + g_RT[66] - g_RT[67])) * (refCinv); + // reaction 621: H + TC3H6CHO => IC3H7CHO + k_f = 200000000; + qf[621] *= k_f; + qr[621] *= k_f * exp(-(g_RT[0] - g_RT[66] + g_RT[67])) * (refC); + // reaction 622: IC3H7CHO => HCO + IC3H7 + k_f = 1.129e+17 * exp((-0.03) * logT - (40136.5612645844) * invT); + qf[622] *= k_f; + qr[622] *= k_f * exp(-(-g_RT[11] - g_RT[40] + g_RT[66])) * (refCinv); + // reaction 623: HCO + IC3H7 => IC3H7CHO + k_f = 18100000; + qf[623] *= k_f; + qr[623] *= k_f * exp(-(g_RT[11] + g_RT[40] - g_RT[66])) * (refC); + // reaction 624: HO2 + IC3H7CHO => H2O2 + TC3H6CHO + k_f = 80000 * exp(-(5998.34265639226) * invT); + qf[624] *= k_f; + qr[624] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[66] - g_RT[67])); + // reaction 625: H2O2 + TC3H6CHO => HO2 + IC3H7CHO + k_f = 3366000 * exp((-0.42) * logT - (5560.54415714215) * invT); + qf[625] *= k_f; + qr[625] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[66] + g_RT[67])); + // reaction 626: IC3H7CHO + OH => H2O + TC3H6CHO + k_f = 1684000 * exp(-(-393.012215993486) * invT); + qf[626] *= k_f; + qr[626] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[66] - g_RT[67])); + // reaction 627: H2O + TC3H6CHO => IC3H7CHO + OH + k_f = 11940000 * exp((-0.09) * logT - (15000.8888076387) * invT); + qf[627] *= k_f; + qr[627] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[66] + g_RT[67])); + // reaction 628: IC4H9O2 => IC4H8O2H-I + k_f = 75000000000 * exp(-(12278.4866456352) * invT); + qf[628] *= k_f; + qr[628] *= k_f * exp(-(g_RT[61] - g_RT[62])); + // reaction 629: IC4H8O2H-I => IC4H9O2 + k_f = 181500000000 * exp((-0.507) * logT - (4501.77629228902) * invT); + qf[629] *= k_f; + qr[629] *= k_f * exp(-(-g_RT[61] + g_RT[62])); + // reaction 630: IC4H9O2 => HO2 + IC4H8 + k_f = 2.265e+35 * exp((-7.22) * logT - (19872.0261326284) * invT); + qf[630] *= k_f; + qr[630] *= k_f * exp(-(-g_RT[6] - g_RT[58] + g_RT[61])) * (refCinv); + // reaction 631: HO2 + IC4H8 => IC4H9O2 + k_f = 2.996e+20 * exp((-5.331) * logT - (10688.3219816922) * invT); + qf[631] *= k_f; + qr[631] *= k_f * exp(-(g_RT[6] + g_RT[58] - g_RT[61])) * (refC); + // reaction 632: TC4H9O2 => HO2 + IC4H8 + k_f = 7.612e+42 * exp((-9.41) * logT - (20878.4594642378) * invT); + qf[632] *= k_f; + qr[632] *= k_f * exp(-(-g_RT[6] - g_RT[58] + g_RT[60])) * (refCinv); + // reaction 633: HO2 + IC4H8 => TC4H9O2 + k_f = 6.344e+25 * exp((-7.203) * logT - (8635.19798520899) * invT); + qf[633] *= k_f; + qr[633] *= k_f * exp(-(g_RT[6] + g_RT[58] - g_RT[60])) * (refC); + // reaction 634: IC4H8OOH-IO2 => IC4H8O2H-I + O2 + k_f = 1.44e+20 * exp((-1.627) * logT - (17959.8028025704) * invT); + qf[634] *= k_f; + qr[634] *= k_f * exp(-(-g_RT[3] - g_RT[62] + g_RT[68])) * (refCinv); + // reaction 635: IC4H8O2H-I + O2 => IC4H8OOH-IO2 + k_f = 2260000; + qf[635] *= k_f; + qr[635] *= k_f * exp(-(g_RT[3] + g_RT[62] - g_RT[68])) * (refC); + // reaction 636: IC4H8OOH-IO2 => IC4KETII + OH + k_f = 50000000000 * exp(-(10768.836648221) * invT); + qf[636] *= k_f; + qr[636] *= k_f * exp(-(-g_RT[4] + g_RT[68] - g_RT[69])) * (refCinv); + // reaction 637: IC4KETII + OH => IC4H8OOH-IO2 + k_f = 0.001986 * exp((1.455) * logT - (22352.8842950456) * invT); + qf[637] *= k_f; + qr[637] *= k_f * exp(-(g_RT[4] - g_RT[68] + g_RT[69])) * (refC); + // reaction 638: IC4KETII => C2H5CO + CH2O + OH + k_f = 1.5e+16 * exp(-(21135.0999637982) * invT); + qf[638] *= k_f; + qr[638] *= k_f * exp(-(-g_RT[4] - g_RT[10] - g_RT[39] + g_RT[69])) * + ((refCinv * refCinv)); + // reaction 639: IC4H8O2H-I => C3H6 + CH2O + OH + k_f = 8.451e+15 * exp((-0.68) * logT - (14678.8301415237) * invT); + qf[639] *= k_f; + qr[639] *= k_f * exp(-(-g_RT[4] - g_RT[10] - g_RT[41] + g_RT[62])) * + ((refCinv * refCinv)); + // reaction 640: IC4H8 => C3H5-T + CH3 + k_f = 1.92e+66 * exp((-14.22) * logT - (64462.0548895846) * invT); + qf[640] *= k_f; + qr[640] *= k_f * exp(-(-g_RT[20] - g_RT[44] + g_RT[58])) * (refCinv); + // reaction 641: C3H5-T + CH3 => IC4H8 + k_f = 1.561e+50 * exp((-12.293) * logT - (13133.9549775032) * invT); + qf[641] *= k_f; + qr[641] *= k_f * exp(-(g_RT[20] + g_RT[44] - g_RT[58])) * (refC); + // reaction 642: IC4H8 => H + IC4H7 + k_f = 3.07e+55 * exp((-11.49) * logT - (57517.6649014795) * invT); + qf[642] *= k_f; + qr[642] *= k_f * exp(-(-g_RT[0] + g_RT[58] - g_RT[59])) * (refCinv); + // reaction 643: H + IC4H7 => IC4H8 + k_f = 1.428e+49 * exp((-11.738) * logT - (13284.9199772446) * invT); + qf[643] *= k_f; + qr[643] *= k_f * exp(-(g_RT[0] - g_RT[58] + g_RT[59])) * (refC); + // reaction 644: H + IC4H8 => C3H6 + CH3 + k_f = 5.68e+27 * exp((-5.72) * logT - (10064.3333160944) * invT); + qf[644] *= k_f; + qr[644] *= k_f * exp(-(g_RT[0] - g_RT[20] - g_RT[41] + g_RT[58])); + // reaction 645: C3H6 + CH3 => H + IC4H8 + k_f = 6.093e+20 * exp((-4.209) * logT - (13687.4933098884) * invT); + qf[645] *= k_f; + qr[645] *= k_f * exp(-(-g_RT[0] + g_RT[20] + g_RT[41] - g_RT[58])); + // reaction 646: H + IC4H8 => H2 + IC4H7 + k_f = 0.34 * exp((2.5) * logT - (1254.01593118536) * invT); + qf[646] *= k_f; + qr[646] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[58] - g_RT[59])); + // reaction 647: H2 + IC4H7 => H + IC4H8 + k_f = 0.0632 * exp((2.528) * logT - (9138.41465101371) * invT); + qf[647] *= k_f; + qr[647] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[58] + g_RT[59])); + // reaction 648: IC4H8 + O => CH2CO + 2 CH3 + k_f = 33.3 * exp((1.76) * logT - (38.2444666011587) * invT); + qf[648] *= k_f; + qr[648] *= k_f * exp(-(g_RT[2] - 2.000000 * g_RT[20] - g_RT[30] + g_RT[58])) * + (refCinv); + // reaction 649: IC4H8 + O => 2 H + IC3H6CO + k_f = 16.6 * exp((1.76) * logT - (38.2444666011587) * invT); + qf[649] *= k_f; + qr[649] *= k_f * exp(-(-2.000000 * g_RT[0] + g_RT[2] + g_RT[58] - g_RT[75])) * + (refCinv); + // reaction 650: IC4H8 + O => IC4H7 + OH + k_f = 120600 * exp((0.7) * logT - (3841.05281008743) * invT); + qf[650] *= k_f; + qr[650] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[58] - g_RT[59])); + // reaction 651: IC4H7 + OH => IC4H8 + O + k_f = 11640 * exp((0.709) * logT - (11015.4128144653) * invT); + qf[651] *= k_f; + qr[651] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[58] + g_RT[59])); + // reaction 652: CH3 + IC4H8 => CH4 + IC4H7 + k_f = 4.42e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + qf[652] *= k_f; + qr[652] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[58] - g_RT[59])); + // reaction 653: CH4 + IC4H7 => CH3 + IC4H8 + k_f = 0.0007495 * exp((3.082) * logT - (11518.62948027) * invT); + qf[653] *= k_f; + qr[653] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[58] + g_RT[59])); + // reaction 654: HO2 + IC4H8 => H2O2 + IC4H7 + k_f = 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); + qf[654] *= k_f; + qr[654] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[58] - g_RT[59])); + // reaction 655: H2O2 + IC4H7 => HO2 + IC4H8 + k_f = 2.073 * exp((1.933) * logT - (6833.68232162809) * invT); + qf[655] *= k_f; + qr[655] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[58] + g_RT[59])); + // reaction 656: IC4H8 + O2CHO => HO2CHO + IC4H7 + k_f = 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); + qf[656] *= k_f; + qr[656] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[58] - g_RT[59])); + // reaction 657: HO2CHO + IC4H7 => IC4H8 + O2CHO + k_f = 6.514e-13 * exp((4.9) * logT - (-1745.15539701077) * invT); + qf[657] *= k_f; + qr[657] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[58] + g_RT[59])); + // reaction 658: IC4H8 + O2 => HO2 + IC4H7 + k_f = 6000000 * exp(-(20078.3449656083) * invT); + qf[658] *= k_f; + qr[658] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[58] - g_RT[59])); + // reaction 659: HO2 + IC4H7 => IC4H8 + O2 + k_f = 5848000 * exp((-0.32) * logT - (444.340315905567) * invT); + qf[659] *= k_f; + qr[659] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[58] + g_RT[59])); + // reaction 660: C3H5-A + IC4H8 => C3H6 + IC4H7 + k_f = 794000 * exp(-(10315.9416489968) * invT); + qf[660] *= k_f; + qr[660] *= k_f * exp(-(-g_RT[41] + g_RT[42] + g_RT[58] - g_RT[59])); + // reaction 661: C3H6 + IC4H7 => C3H5-A + IC4H8 + k_f = 440000000000000 * exp((-1.33) * logT - (30499.9621144241) * invT); + qf[661] *= k_f; + qr[661] *= k_f * exp(-(g_RT[41] - g_RT[42] - g_RT[58] + g_RT[59])); + // reaction 662: C3H5-S + IC4H8 => C3H6 + IC4H7 + k_f = 794000 * exp(-(10315.9416489968) * invT); + qf[662] *= k_f; + qr[662] *= k_f * exp(-(-g_RT[41] + g_RT[43] + g_RT[58] - g_RT[59])); + // reaction 663: C3H6 + IC4H7 => C3H5-S + IC4H8 + k_f = 559200000000000 * exp((-1.27) * logT - (41349.3134291738) * invT); + qf[663] *= k_f; + qr[663] *= k_f * exp(-(g_RT[41] - g_RT[43] - g_RT[58] + g_RT[59])); + // reaction 664: C3H5-T + IC4H8 => C3H6 + IC4H7 + k_f = 794000 * exp(-(10315.9416489968) * invT); + qf[664] *= k_f; + qr[664] *= k_f * exp(-(-g_RT[41] + g_RT[44] + g_RT[58] - g_RT[59])); + // reaction 665: C3H6 + IC4H7 => C3H5-T + IC4H8 + k_f = 559200000000000 * exp((-1.27) * logT - (40342.8800975644) * invT); + qf[665] *= k_f; + qr[665] *= k_f * exp(-(g_RT[41] - g_RT[44] - g_RT[58] + g_RT[59])); + // reaction 666: IC4H8 + OH => H2O + IC4H7 + k_f = 5.2 * exp((2) * logT - (-149.958566409806) * invT); + qf[666] *= k_f; + qr[666] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[58] - g_RT[59])); + // reaction 667: H2O + IC4H7 => IC4H8 + OH + k_f = 10.25 * exp((1.922) * logT - (15232.3684739089) * invT); + qf[667] *= k_f; + qr[667] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[58] + g_RT[59])); + // reaction 668: IC4H8 + O => HCO + IC3H7 + k_f = 15.8 * exp((1.76) * logT - (-611.911465618539) * invT); + qf[668] *= k_f; + qr[668] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[40] + g_RT[58])); + // reaction 669: HCO + IC3H7 => IC4H8 + O + k_f = 4.538e-06 * exp((3.06) * logT - (10914.7694813044) * invT); + qf[669] *= k_f; + qr[669] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[40] - g_RT[58])); + // reaction 670: CH3O2 + IC4H8 => CH3O2H + IC4H7 + k_f = 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); + qf[670] *= k_f; + qr[670] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[58] - g_RT[59])); + // reaction 671: CH3O2H + IC4H7 => CH3O2 + IC4H8 + k_f = 40.34 * exp((1.488) * logT - (6033.56782299859) * invT); + qf[671] *= k_f; + qr[671] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[58] + g_RT[59])); + // reaction 672: IC4H7 + O2 => IC3H5CHO + OH + k_f = 24700000 * exp((-0.45) * logT - (11584.0476468246) * invT); + qf[672] *= k_f; + qr[672] *= k_f * exp(-(g_RT[3] - g_RT[4] + g_RT[59] - g_RT[72])); + // reaction 673: IC3H5CHO + OH => IC4H7 + O2 + k_f = 33720000 * exp((-0.577) * logT - (36739.8487704026) * invT); + qf[673] *= k_f; + qr[673] *= k_f * exp(-(-g_RT[3] + g_RT[4] - g_RT[59] + g_RT[72])); + // reaction 674: IC4H7 + O2 => CH2O + CH3COCH2 + k_f = 7140000000 * exp((-1.21) * logT - (10592.7108151893) * invT); + qf[674] *= k_f; + qr[674] *= k_f * exp(-(g_RT[3] - g_RT[10] - g_RT[36] + g_RT[59])); + // reaction 675: CH2O + CH3COCH2 => IC4H7 + O2 + k_f = 1700000 * exp((-0.407) * logT - (44408.8707572665) * invT); + qf[675] *= k_f; + qr[675] *= k_f * exp(-(-g_RT[3] + g_RT[10] + g_RT[36] - g_RT[59])); + // reaction 676: IC4H7 + O2 => C3H4-A + CH2O + OH + k_f = 7.29e+23 * exp((-5.71) * logT - (10793.9974815112) * invT); + qf[676] *= k_f; + qr[676] *= k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[10] - g_RT[46] + g_RT[59])) * + (refCinv); + // reaction 677: IC4H7 + O => H + IC3H5CHO + k_f = 60300000; + qf[677] *= k_f; + qr[677] *= k_f * exp(-(-g_RT[0] + g_RT[2] + g_RT[59] - g_RT[72])); + // reaction 678: H + IC3H5CHO => IC4H7 + O + k_f = 28440000000 * exp((-0.519) * logT - (33579.6481091489) * invT); + qf[678] *= k_f; + qr[678] *= k_f * exp(-(g_RT[0] - g_RT[2] - g_RT[59] + g_RT[72])); + // reaction 679: IC4H7 => C3H4-A + CH3 + k_f = 1.23e+47 * exp((-9.74) * logT - (37368.8696026585) * invT); + qf[679] *= k_f; + qr[679] *= k_f * exp(-(-g_RT[20] - g_RT[46] + g_RT[59])) * (refCinv); + // reaction 680: C3H4-A + CH3 => IC4H7 + k_f = 1.649e+32 * exp((-7.768) * logT - (11342.5036472384) * invT); + qf[680] *= k_f; + qr[680] *= k_f * exp(-(g_RT[20] + g_RT[46] - g_RT[59])) * (refC); + // reaction 681: CH3O2 + IC4H7 => CH3O + IC4H7O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[681] *= k_f; + qr[681] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[59] - g_RT[65])); + // reaction 682: CH3O + IC4H7O => CH3O2 + IC4H7 + k_f = 213800 * exp((0.349) * logT - (7578.44298701908) * invT); + qf[682] *= k_f; + qr[682] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[59] + g_RT[65])); + // reaction 683: HO2 + IC4H7 => IC4H7O + OH + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[683] *= k_f; + qr[683] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[59] - g_RT[65])); + // reaction 684: IC4H7O + OH => HO2 + IC4H7 + k_f = 3418000 * exp((0.05) * logT - (5444.80432400707) * invT); + qf[684] *= k_f; + qr[684] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[59] + g_RT[65])); + // reaction 685: IC4H7O => C3H5-T + CH2O + k_f = 2.925e+21 * exp((-2.391) * logT - (17909.48113599) * invT); + qf[685] *= k_f; + qr[685] *= k_f * exp(-(-g_RT[10] - g_RT[44] + g_RT[65])) * (refCinv); + // reaction 686: C3H5-T + CH2O => IC4H7O + k_f = 100000 * exp(-(6340.52998913947) * invT); + qf[686] *= k_f; + qr[686] *= k_f * exp(-(g_RT[10] + g_RT[44] - g_RT[65])) * (refC); + // reaction 687: IC4H7O => IC4H6OH + k_f = 139100000000 * exp(-(7850.17998655363) * invT); + qf[687] *= k_f; + qr[687] *= k_f * exp(-(g_RT[65] - g_RT[71])); + // reaction 688: IC4H6OH => IC4H7O + k_f = 423300000000 * exp((-0.164) * logT - (15936.8718060355) * invT); + qf[688] *= k_f; + qr[688] *= k_f * exp(-(-g_RT[65] + g_RT[71])); + // reaction 689: IC4H7O => H + IC3H5CHO + k_f = 50000000000000 * exp(-(14643.6049749173) * invT); + qf[689] *= k_f; + qr[689] *= k_f * exp(-(-g_RT[0] + g_RT[65] - g_RT[72])) * (refCinv); + // reaction 690: H + IC3H5CHO => IC4H7O + k_f = 66700000 * exp((-0.105) * logT - (9264.21881746489) * invT); + qf[690] *= k_f; + qr[690] *= k_f * exp(-(g_RT[0] - g_RT[65] + g_RT[72])) * (refC); + // reaction 691: H2 + IC4H6OH => H + IC4H7OH + k_f = 0.0216 * exp((2.38) * logT - (9556.08448363163) * invT); + qf[691] *= k_f; + qr[691] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[70] + g_RT[71])); + // reaction 692: H + IC4H7OH => H2 + IC4H6OH + k_f = 0.0005614 * exp((2.98) * logT - (704.000115460803) * invT); + qf[692] *= k_f; + qr[692] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[70] - g_RT[71])); + // reaction 693: HO2 + IC4H6OH => IC4H7OH + O2 + k_f = 55700000 * exp((-0.315) * logT - (433.772765923668) * invT); + qf[693] *= k_f; + qr[693] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[70] + g_RT[71])); + // reaction 694: IC4H7OH + O2 => HO2 + IC4H6OH + k_f = 60000000 * exp(-(20078.3449656083) * invT); + qf[694] *= k_f; + qr[694] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[70] - g_RT[71])); + // reaction 695: CH2O + IC4H6OH => HCO + IC4H7OH + k_f = 630 * exp((1.9) * logT - (9153.51115098785) * invT); + qf[695] *= k_f; + qr[695] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[70] + g_RT[71])); + // reaction 696: HCO + IC4H7OH => CH2O + IC4H6OH + k_f = 21.01 * exp((2.153) * logT - (8922.03148471768) * invT); + qf[696] *= k_f; + qr[696] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[70] - g_RT[71])); + // reaction 697: IC4H6OH + IC4H8 => IC4H7 + IC4H7OH + k_f = 0.00047 * exp((3.3) * logT - (9983.81864956564) * invT); + qf[697] *= k_f; + qr[697] *= k_f * exp(-(g_RT[58] - g_RT[59] - g_RT[70] + g_RT[71])); + // reaction 698: IC4H7 + IC4H7OH => IC4H6OH + IC4H8 + k_f = 2.814e-07 * exp((3.9) * logT - (3281.47587771258) * invT); + qf[698] *= k_f; + qr[698] *= k_f * exp(-(-g_RT[58] + g_RT[59] + g_RT[70] - g_RT[71])); + // reaction 699: IC4H7OH => H + IC4H6OH + k_f = 4.902e+16 * exp((-0.4) * logT - (45214.0174225541) * invT); + qf[699] *= k_f; + qr[699] *= k_f * exp(-(-g_RT[0] + g_RT[70] - g_RT[71])) * (refCinv); + // reaction 700: H + IC4H6OH => IC4H7OH + k_f = 100000000; + qf[700] *= k_f; + qr[700] *= k_f * exp(-(g_RT[0] - g_RT[70] + g_RT[71])) * (refC); + // reaction 701: HO2 + IC4H7OH => H2O2 + IC4H6OH + k_f = 0.007644 * exp((2.712) * logT - (7009.80815465975) * invT); + qf[701] *= k_f; + qr[701] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[70] - g_RT[71])); + // reaction 702: H2O2 + IC4H6OH => HO2 + IC4H7OH + k_f = 0.783 * exp((2.05) * logT - (6833.68232162809) * invT); + qf[702] *= k_f; + qr[702] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[70] + g_RT[71])); + // reaction 703: IC4H6OH => C3H4-A + CH2OH + k_f = 7.244e+19 * exp((-1.859) * logT - (28708.5107841593) * invT); + qf[703] *= k_f; + qr[703] *= k_f * exp(-(-g_RT[15] - g_RT[46] + g_RT[71])) * (refCinv); + // reaction 704: C3H4-A + CH2OH => IC4H6OH + k_f = 100000 * exp(-(4629.59332540342) * invT); + qf[704] *= k_f; + qr[704] *= k_f * exp(-(g_RT[15] + g_RT[46] - g_RT[71])) * (refC); + // reaction 705: IC4H7O + O2 => HO2 + IC3H5CHO + k_f = 30000 * exp(-(829.804281911983) * invT); + qf[705] *= k_f; + qr[705] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[65] - g_RT[72])); + // reaction 706: HO2 + IC3H5CHO => IC4H7O + O2 + k_f = 63120 * exp((-0.14) * logT - (19615.385633068) * invT); + qf[706] *= k_f; + qr[706] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[65] + g_RT[72])); + // reaction 707: HO2 + IC4H7O => H2O2 + IC3H5CHO + k_f = 300000; + qf[707] *= k_f; + qr[707] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[65] - g_RT[72])); + // reaction 708: H2O2 + IC3H5CHO => HO2 + IC4H7O + k_f = 893000000 * exp((-0.8) * logT - (39502.5082656705) * invT); + qf[708] *= k_f; + qr[708] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[65] + g_RT[72])); + // reaction 709: CH3 + IC4H7O => CH4 + IC3H5CHO + k_f = 24000000; + qf[709] *= k_f; + qr[709] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[65] - g_RT[72])); + // reaction 710: CH4 + IC3H5CHO => CH3 + IC4H7O + k_f = 72610000000 * exp((-0.47) * logT - (47951.5160845317) * invT); + qf[710] *= k_f; + qr[710] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[65] + g_RT[72])); + // reaction 711: IC4H7O + O => IC3H5CHO + OH + k_f = 6000000; + qf[711] *= k_f; + qr[711] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[65] - g_RT[72])); + // reaction 712: IC3H5CHO + OH => IC4H7O + O + k_f = 305200000 * exp((-0.47) * logT - (46658.2492534136) * invT); + qf[712] *= k_f; + qr[712] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[65] + g_RT[72])); + // reaction 713: IC4H7O + OH => H2O + IC3H5CHO + k_f = 18100000; + qf[713] *= k_f; + qr[713] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[65] - g_RT[72])); + // reaction 714: H2O + IC3H5CHO => IC4H7O + OH + k_f = 9076000000 * exp((-0.47) * logT - (55353.8332385192) * invT); + qf[714] *= k_f; + qr[714] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[65] + g_RT[72])); + // reaction 715: H + IC4H7O => H2 + IC3H5CHO + k_f = 19900000; + qf[715] *= k_f; + qr[715] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[65] - g_RT[72])); + // reaction 716: H2 + IC3H5CHO => H + IC4H7O + k_f = 2305000000 * exp((-0.47) * logT - (47709.9720849455) * invT); + qf[716] *= k_f; + qr[716] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[65] + g_RT[72])); + // reaction 717: IC3H5CHO + OH => H2O + IC3H5CO + k_f = 26900 * exp((0.76) * logT - (-171.093666373605) * invT); + qf[717] *= k_f; + qr[717] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[72] - g_RT[73])); + // reaction 718: H2O + IC3H5CO => IC3H5CHO + OH + k_f = 44000 * exp((0.78) * logT - (18156.0573022343) * invT); + qf[718] *= k_f; + qr[718] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[72] + g_RT[73])); + // reaction 719: HO2 + IC3H5CHO => H2O2 + IC3H5CO + k_f = 1000000 * exp(-(5998.34265639226) * invT); + qf[719] *= k_f; + qr[719] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[72] - g_RT[73])); + // reaction 720: H2O2 + IC3H5CO => HO2 + IC3H5CHO + k_f = 9709000 * exp((-0.31) * logT - (8494.29731878367) * invT); + qf[720] *= k_f; + qr[720] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[72] + g_RT[73])); + // reaction 721: CH3 + IC3H5CHO => CH4 + IC3H5CO + k_f = 3980000 * exp(-(4377.98499250106) * invT); + qf[721] *= k_f; + qr[721] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[72] - g_RT[73])); + // reaction 722: CH4 + IC3H5CO => CH3 + IC3H5CHO + k_f = 39280000 * exp((0.02) * logT - (15322.9474737537) * invT); + qf[722] *= k_f; + qr[722] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[72] + g_RT[73])); + // reaction 723: IC3H5CHO + O => IC3H5CO + OH + k_f = 7180000 * exp(-(698.967948802756) * invT); + qf[723] *= k_f; + qr[723] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[72] - g_RT[73])); + // reaction 724: IC3H5CO + OH => IC3H5CHO + O + k_f = 1191000 * exp((0.02) * logT - (10346.134648945) * invT); + qf[724] *= k_f; + qr[724] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[72] + g_RT[73])); + // reaction 725: IC3H5CHO + O2 => HO2 + IC3H5CO + k_f = 20000000 * exp(-(20480.9182982521) * invT); + qf[725] *= k_f; + qr[725] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[72] - g_RT[73])); + // reaction 726: HO2 + IC3H5CO => IC3H5CHO + O2 + k_f = 182400 * exp((0.311) * logT - (2685.66734539979) * invT); + qf[726] *= k_f; + qr[726] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[72] + g_RT[73])); + // reaction 727: H + IC3H5CHO => H2 + IC3H5CO + k_f = 2600000 * exp(-(1308.36333109227) * invT); + qf[727] *= k_f; + qr[727] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[72] - g_RT[73])); + // reaction 728: H2 + IC3H5CO => H + IC3H5CHO + k_f = 982200 * exp((0.02) * logT - (12011.7818127587) * invT); + qf[728] *= k_f; + qr[728] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[72] + g_RT[73])); + // reaction 729: IC3H5CO => C3H5-T + CO + k_f = 1.278e+20 * exp((-1.89) * logT - (17340.8463036306) * invT); + qf[729] *= k_f; + qr[729] *= k_f * exp(-(-g_RT[8] - g_RT[44] + g_RT[73])) * (refCinv); + // reaction 730: C3H5-T + CO => IC3H5CO + k_f = 151000 * exp(-(2419.9689458549) * invT); + qf[730] *= k_f; + qr[730] *= k_f * exp(-(g_RT[8] + g_RT[44] - g_RT[73])) * (refC); + // reaction 731: HO2 + TC3H6CHO => OH + TC3H6OCHO + k_f = 9640000; + qf[731] *= k_f; + qr[731] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[67] - g_RT[74])); + // reaction 732: OH + TC3H6OCHO => HO2 + TC3H6CHO + k_f = 201800000000 * exp((-1.2) * logT - (10572.5821485572) * invT); + qf[732] *= k_f; + qr[732] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[67] + g_RT[74])); + // reaction 733: TC3H6OCHO => CH3COCH3 + HCO + k_f = 39800000000000 * exp(-(4881.20165830578) * invT); + qf[733] *= k_f; + qr[733] *= k_f * exp(-(-g_RT[11] - g_RT[35] + g_RT[74])) * (refCinv); + // reaction 734: CH3COCH3 + HCO => TC3H6OCHO + k_f = 217.3 * exp((0.8) * logT - (7165.80532105921) * invT); + qf[734] *= k_f; + qr[734] *= k_f * exp(-(g_RT[11] + g_RT[35] - g_RT[74])) * (refC); + // reaction 735: TC3H6CHO => H + IC3H5CHO + k_f = 132500000000000 * exp((0.01) * logT - (19796.5436327577) * invT); + qf[735] *= k_f; + qr[735] *= k_f * exp(-(-g_RT[0] + g_RT[67] - g_RT[72])) * (refCinv); + // reaction 736: H + IC3H5CHO => TC3H6CHO + k_f = 13000000 * exp(-(603.859998965664) * invT); + qf[736] *= k_f; + qr[736] *= k_f * exp(-(g_RT[0] - g_RT[67] + g_RT[72])) * (refC); + // reaction 737: TC3H6CHO => H + IC3H6CO + k_f = 408600000000000 * exp((-0.072) * logT - (21341.4187967782) * invT); + qf[737] *= k_f; + qr[737] *= k_f * exp(-(-g_RT[0] + g_RT[67] - g_RT[75])) * (refCinv); + // reaction 738: H + IC3H6CO => TC3H6CHO + k_f = 13000000 * exp(-(2415.43999586265) * invT); + qf[738] *= k_f; + qr[738] *= k_f * exp(-(g_RT[0] - g_RT[67] + g_RT[75])) * (refC); + // reaction 739: H2 + TC3H6CHO => H + IC3H7CHO + k_f = 0.216 * exp((2.38) * logT - (9556.08448363163) * invT); + qf[739] *= k_f; + qr[739] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[66] + g_RT[67])); + // reaction 740: H + IC3H7CHO => H2 + TC3H6CHO + k_f = 0.1319 * exp((2.47) * logT - (1786.41916360675) * invT); + qf[740] *= k_f; + qr[740] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[66] - g_RT[67])); + // reaction 741: IC4H7OOH => IC4H7O + OH + k_f = 6.4e+15 * exp(-(22921.519127405) * invT); + qf[741] *= k_f; + qr[741] *= k_f * exp(-(-g_RT[4] - g_RT[65] + g_RT[76])) * (refCinv); + // reaction 742: IC4H7O + OH => IC4H7OOH + k_f = 100000; + qf[742] *= k_f; + qr[742] *= k_f * exp(-(g_RT[4] + g_RT[65] - g_RT[76])) * (refC); + // reaction 743: IC4H7OH => H + IC4H7O + k_f = 5.969e+16 * exp((-0.56) * logT - (53290.6449087198) * invT); + qf[743] *= k_f; + qr[743] *= k_f * exp(-(-g_RT[0] - g_RT[65] + g_RT[70])) * (refCinv); + // reaction 744: H + IC4H7O => IC4H7OH + k_f = 40000000; + qf[744] *= k_f; + qr[744] *= k_f * exp(-(g_RT[0] + g_RT[65] - g_RT[70])) * (refC); + // reaction 745: H2 + IC4H7O => H + IC4H7OH + k_f = 9.05 * exp((2) * logT - (8972.35315129815) * invT); + qf[745] *= k_f; + qr[745] *= k_f * exp(-(-g_RT[0] + g_RT[1] + g_RT[65] - g_RT[70])); + // reaction 746: H + IC4H7OH => H2 + IC4H7O + k_f = 0.716 * exp((2.44) * logT - (8207.46381927498) * invT); + qf[746] *= k_f; + qr[746] *= k_f * exp(-(g_RT[0] - g_RT[1] - g_RT[65] + g_RT[70])); + // reaction 747: IC4H7OH => IC4H7 + OH + k_f = 7.31e+16 * exp((-0.41) * logT - (40106.3682646362) * invT); + qf[747] *= k_f; + qr[747] *= k_f * exp(-(-g_RT[4] - g_RT[59] + g_RT[70])) * (refCinv); + // reaction 748: IC4H7 + OH => IC4H7OH + k_f = 30000000; + qf[748] *= k_f; + qr[748] *= k_f * exp(-(g_RT[4] + g_RT[59] - g_RT[70])) * (refC); + // reaction 749: CH2O + IC4H7O => HCO + IC4H7OH + k_f = 115000 * exp(-(644.117332230041) * invT); + qf[749] *= k_f; + qr[749] *= k_f * exp(-(g_RT[10] - g_RT[11] + g_RT[65] - g_RT[70])); + // reaction 750: HCO + IC4H7OH => CH2O + IC4H7O + k_f = 302000 * exp(-(9138.41465101371) * invT); + qf[750] *= k_f; + qr[750] *= k_f * exp(-(-g_RT[10] + g_RT[11] - g_RT[65] + g_RT[70])); + // reaction 751: CH2O + TC3H6CHO => HCO + IC3H7CHO + k_f = 252 * exp((1.9) * logT - (9153.51115098785) * invT); + qf[751] *= k_f; + qr[751] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[66] + g_RT[67])); + // reaction 752: HCO + IC3H7CHO => CH2O + TC3H6CHO + k_f = 12.29 * exp((1.99) * logT - (8766.03431831822) * invT); + qf[752] *= k_f; + qr[752] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[66] - g_RT[67])); + // reaction 753: IC4H8 + TC3H6CHO => IC3H7CHO + IC4H7 + k_f = 0.00047 * exp((3.3) * logT - (9983.81864956564) * invT); + qf[753] *= k_f; + qr[753] *= k_f * exp(-(g_RT[58] - g_RT[59] - g_RT[66] + g_RT[67])); + // reaction 754: IC3H7CHO + IC4H7 => IC4H8 + TC3H6CHO + k_f = 6.613e-06 * exp((3.39) * logT - (4363.89492585853) * invT); + qf[754] *= k_f; + qr[754] *= k_f * exp(-(-g_RT[58] + g_RT[59] + g_RT[66] - g_RT[67])); + // reaction 755: IC3H6CO + OH => CO2 + IC3H7 + k_f = 1730000 * exp(-(-508.248832462767) * invT); + qf[755] *= k_f; + qr[755] *= k_f * exp(-(g_RT[4] - g_RT[9] - g_RT[40] + g_RT[75])); + // reaction 756: CO2 + IC3H7 => IC3H6CO + OH + k_f = 257700000 * exp((-0.43) * logT - (27918.4606188458) * invT); + qf[756] *= k_f; + qr[756] *= k_f * exp(-(-g_RT[4] + g_RT[9] + g_RT[40] - g_RT[75])); + // reaction 757: TC3H6O2CHO => O2 + TC3H6CHO + k_f = 2.458e+25 * exp((-4.065) * logT - (13627.1073099918) * invT); + qf[757] *= k_f; + qr[757] *= k_f * exp(-(-g_RT[3] - g_RT[67] + g_RT[77])) * (refCinv); + // reaction 758: O2 + TC3H6CHO => TC3H6O2CHO + k_f = 199000000000 * exp((-2.1) * logT); + qf[758] *= k_f; + qr[758] *= k_f * exp(-(g_RT[3] + g_RT[67] - g_RT[77])) * (refC); + // reaction 759: O2 + TC3H6CHO => HO2 + IC3H5CHO + k_f = 2.725e-25 * exp(-(3643.28866042617) * invT); + qf[759] *= k_f; + qr[759] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[67] - g_RT[72])); + // reaction 760: HO2 + IC3H5CHO => O2 + TC3H6CHO + k_f = 139000 * exp((-0.2) * logT - (8710.6804850797) * invT); + qf[760] *= k_f; + qr[760] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[67] + g_RT[72])); + // reaction 761: O2 + TC3H6CHO => CH3COCH3 + CO + OH + k_f = 3.62e-26; + qf[761] *= k_f; + qr[761] *= + k_f * exp(-(g_RT[3] - g_RT[4] - g_RT[8] - g_RT[35] + g_RT[67])) * (refCinv); + // reaction 762: HO2 + TC3H6CHO => IC3H7CHO + O2 + k_f = 3675000 * exp(-(659.213832204183) * invT); + qf[762] *= k_f; + qr[762] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[66] + g_RT[67])); + // reaction 763: IC3H7CHO + O2 => HO2 + TC3H6CHO + k_f = 123600000 * exp((-0.24) * logT - (21814.4424626346) * invT); + qf[763] *= k_f; + qr[763] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[66] - g_RT[67])); + // reaction 764: CH3 + TC3H6CHO => CH4 + IC3H5CHO + k_f = 3010000 * exp((-0.32) * logT - (-65.9213832204183) * invT); + qf[764] *= k_f; + qr[764] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[67] - g_RT[72])); + // reaction 765: CH4 + IC3H5CHO => CH3 + TC3H6CHO + k_f = 2207000000 * exp((-0.85) * logT - (34168.4116081405) * invT); + qf[765] *= k_f; + qr[765] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[67] + g_RT[72])); + // reaction 766: IC4H7O + IC4H8 => IC4H7 + IC4H7OH + k_f = 270000 * exp(-(2012.86666321888) * invT); + qf[766] *= k_f; + qr[766] *= k_f * exp(-(g_RT[58] - g_RT[59] + g_RT[65] - g_RT[70])); + // reaction 767: IC4H7 + IC4H7OH => IC4H7O + IC4H8 + k_f = 10000 * exp(-(4528.94999224248) * invT); + qf[767] *= k_f; + qr[767] *= k_f * exp(-(-g_RT[58] + g_RT[59] - g_RT[65] + g_RT[70])); + // reaction 768: HO2 + IC4H6OH => CH2CCH2OH + CH2O + OH + k_f = 14460000; + qf[768] *= k_f; + qr[768] *= k_f * exp(-(-g_RT[4] + g_RT[6] - g_RT[10] + g_RT[71] - g_RT[78])) * + (refCinv); + // reaction 769: IC4H7OH => CH2CCH2OH + CH3 + k_f = 1.247e+20 * exp((-0.98) * logT - (49602.0667483712) * invT); + qf[769] *= k_f; + qr[769] *= k_f * exp(-(-g_RT[20] + g_RT[70] - g_RT[78])) * (refCinv); + // reaction 770: CH2CCH2OH + CH3 => IC4H7OH + k_f = 30000000; + qf[770] *= k_f; + qr[770] *= k_f * exp(-(g_RT[20] - g_RT[70] + g_RT[78])) * (refC); + // reaction 771: CH2CCH2OH + O2 => CH2O + CH2OH + CO + k_f = 4335000; + qf[771] *= k_f; + qr[771] *= k_f * exp(-(g_RT[3] - g_RT[8] - g_RT[10] - g_RT[15] + g_RT[78])) * + (refCinv); + // reaction 772: CH2CCH2OH => C2H2 + CH2OH + k_f = 2.163e+40 * exp((-8.31) * logT - (22700.1037944509) * invT); + qf[772] *= k_f; + qr[772] *= k_f * exp(-(-g_RT[15] - g_RT[27] + g_RT[78])) * (refCinv); + // reaction 773: C2H2 + CH2OH => CH2CCH2OH + k_f = 1.61e+34 * exp((-8.58) * logT - (10230.39481581) * invT); + qf[773] *= k_f; + qr[773] *= k_f * exp(-(g_RT[15] + g_RT[27] - g_RT[78])) * (refC); + // reaction 774: CH2CCH2OH => C3H4-A + OH + k_f = 6.697e+16 * exp((-1.11) * logT - (21426.965629965) * invT); + qf[774] *= k_f; + qr[774] *= k_f * exp(-(-g_RT[4] - g_RT[46] + g_RT[78])) * (refCinv); + // reaction 775: C3H4-A + OH => CH2CCH2OH + k_f = 8500000 * exp(-(1006.43333160944) * invT); + qf[775] *= k_f; + qr[775] *= k_f * exp(-(g_RT[4] + g_RT[46] - g_RT[78])) * (refC); + // reaction 776: BC5H11 => CH3 + IC4H8 + k_f = 52720000000 * exp((1.192) * logT - (15207.2076406186) * invT); + qf[776] *= k_f; + qr[776] *= k_f * exp(-(-g_RT[20] - g_RT[58] + g_RT[79])) * (refCinv); + // reaction 777: CH3 + IC4H8 => BC5H11 + k_f = 0.044 * exp((2.48) * logT - (3084.71816138293) * invT); + qf[777] *= k_f; + qr[777] *= k_f * exp(-(g_RT[20] + g_RT[58] - g_RT[79])) * (refC); + // reaction 778: BC5H11 => AC5H10 + H + k_f = 366500000000 * exp((0.732) * logT - (18694.4991346453) * invT); + qf[778] *= k_f; + qr[778] *= k_f * exp(-(-g_RT[0] + g_RT[79] - g_RT[80])) * (refCinv); + // reaction 779: AC5H10 + H => BC5H11 + k_f = 1060000 * exp((0.51) * logT - (618.956498939805) * invT); + qf[779] *= k_f; + qr[779] *= k_f * exp(-(g_RT[0] - g_RT[79] + g_RT[80])) * (refC); + // reaction 780: BC5H11 => BC5H10 + H + k_f = 617100000000 * exp((0.487) * logT - (17904.4489693319) * invT); + qf[780] *= k_f; + qr[780] *= k_f * exp(-(-g_RT[0] + g_RT[79] - g_RT[81])) * (refCinv); + // reaction 781: BC5H10 + H => BC5H11 + k_f = 625000 * exp((0.51) * logT - (1318.42766440837) * invT); + qf[781] *= k_f; + qr[781] *= k_f * exp(-(g_RT[0] - g_RT[79] + g_RT[81])) * (refC); + // reaction 782: BC5H11 + O2 => AC5H10 + HO2 + k_f = 2e-24 * exp(-(2516.0833290236) * invT); + qf[782] *= k_f; + qr[782] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[79] - g_RT[80])); + // reaction 783: AC5H10 + HO2 => BC5H11 + O2 + k_f = 2e-25 * exp(-(8806.29165158259) * invT); + qf[783] *= k_f; + qr[783] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[79] + g_RT[80])); + // reaction 784: BC5H11 + O2 => BC5H10 + HO2 + k_f = 2e-24 * exp(-(2516.0833290236) * invT); + qf[784] *= k_f; + qr[784] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[79] - g_RT[81])); + // reaction 785: BC5H10 + HO2 => BC5H11 + O2 + k_f = 2e-25 * exp(-(8806.29165158259) * invT); + qf[785] *= k_f; + qr[785] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[79] + g_RT[81])); + // reaction 786: AC5H10 => CH3 + IC4H7 + k_f = 1.9e+20 * exp((-1.582) * logT - (38209.2414345524) * invT); + qf[786] *= k_f; + qr[786] *= k_f * exp(-(-g_RT[20] - g_RT[59] + g_RT[80])) * (refCinv); + // reaction 787: CH3 + IC4H7 => AC5H10 + k_f = 25500000 * exp((-0.32) * logT - (-65.9213832204183) * invT); + qf[787] *= k_f; + qr[787] *= k_f * exp(-(g_RT[20] + g_RT[59] - g_RT[80])) * (refC); + // reaction 788: AC5H10 => C2H5 + C3H5-T + k_f = 8.922e+24 * exp((-2.409) * logT - (50573.2749133743) * invT); + qf[788] *= k_f; + qr[788] *= k_f * exp(-(-g_RT[24] - g_RT[44] + g_RT[80])) * (refCinv); + // reaction 789: C2H5 + C3H5-T => AC5H10 + k_f = 10000000; + qf[789] *= k_f; + qr[789] *= k_f * exp(-(g_RT[24] + g_RT[44] - g_RT[80])) * (refC); + // reaction 790: BC5H10 => CH3 + IC4H7 + k_f = 2.61e+19 * exp((-1.017) * logT - (39764.1809318889) * invT); + qf[790] *= k_f; + qr[790] *= k_f * exp(-(-g_RT[20] - g_RT[59] + g_RT[81])) * (refCinv); + // reaction 791: CH3 + IC4H7 => BC5H10 + k_f = 10000000; + qf[791] *= k_f; + qr[791] *= k_f * exp(-(g_RT[20] + g_RT[59] - g_RT[81])) * (refC); + // reaction 792: AC5H10 + OH => CH2O + SC4H9 + k_f = 20000 * exp(-(2012.86666321888) * invT); + qf[792] *= k_f; + qr[792] *= k_f * exp(-(g_RT[4] - g_RT[10] - g_RT[55] + g_RT[80])); + // reaction 793: CH2O + SC4H9 => AC5H10 + OH + k_f = 20000000 * exp(-(10064.3333160944) * invT); + qf[793] *= k_f; + qr[793] *= k_f * exp(-(-g_RT[4] + g_RT[10] + g_RT[55] - g_RT[80])); + // reaction 794: BC5H10 + OH => CH3CHO + IC3H7 + k_f = 20000 * exp(-(2012.86666321888) * invT); + qf[794] *= k_f; + qr[794] *= k_f * exp(-(g_RT[4] - g_RT[28] - g_RT[40] + g_RT[81])); + // reaction 795: CH3CHO + IC3H7 => BC5H10 + OH + k_f = 20000000 * exp(-(10064.3333160944) * invT); + qf[795] *= k_f; + qr[795] *= k_f * exp(-(-g_RT[4] + g_RT[28] + g_RT[40] - g_RT[81])); + // reaction 796: CC5H10 + OH => CH2O + IC4H9 + k_f = 20000 * exp(-(2012.86666321888) * invT); + qf[796] *= k_f; + qr[796] *= k_f * exp(-(g_RT[4] - g_RT[10] - g_RT[56] + g_RT[82])); + // reaction 797: CH2O + IC4H9 => CC5H10 + OH + k_f = 20000000 * exp(-(10064.3333160944) * invT); + qf[797] *= k_f; + qr[797] *= k_f * exp(-(-g_RT[4] + g_RT[10] + g_RT[56] - g_RT[82])); + // reaction 798: AC5H10 + O => HCO + SC4H9 + k_f = 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); + qf[798] *= k_f; + qr[798] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[55] + g_RT[80])); + // reaction 799: HCO + SC4H9 => AC5H10 + O + k_f = 0.2 * exp((2.34) * logT - (40408.298264119) * invT); + qf[799] *= k_f; + qr[799] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[55] - g_RT[80])); + // reaction 800: AC5H10 + O => CH3CO + IC3H7 + k_f = 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); + qf[800] *= k_f; + qr[800] *= k_f * exp(-(g_RT[2] - g_RT[29] - g_RT[40] + g_RT[80])); + // reaction 801: CH3CO + IC3H7 => AC5H10 + O + k_f = 0.2 * exp((2.34) * logT - (40408.298264119) * invT); + qf[801] *= k_f; + qr[801] *= k_f * exp(-(-g_RT[2] + g_RT[29] + g_RT[40] - g_RT[80])); + // reaction 802: AC5H10 + O => HCO + IC4H9 + k_f = 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); + qf[802] *= k_f; + qr[802] *= k_f * exp(-(g_RT[2] - g_RT[11] - g_RT[56] + g_RT[80])); + // reaction 803: HCO + IC4H9 => AC5H10 + O + k_f = 0.2 * exp((2.34) * logT - (40408.298264119) * invT); + qf[803] *= k_f; + qr[803] *= k_f * exp(-(-g_RT[2] + g_RT[11] + g_RT[56] - g_RT[80])); + // reaction 804: AC5H10 + H => AC5H9-C + H2 + k_f = 0.3376 * exp((2.36) * logT - (104.165849821577) * invT); + qf[804] *= k_f; + qr[804] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[80] - g_RT[83])); + // reaction 805: AC5H9-C + H2 => AC5H10 + H + k_f = 4.352 * exp((2.1) * logT - (10230.39481581) * invT); + qf[805] *= k_f; + qr[805] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[80] + g_RT[83])); + // reaction 806: AC5H10 + OH => AC5H9-C + H2O + k_f = 0.02764 * exp((2.64) * logT - (-965.672781679257) * invT); + qf[806] *= k_f; + qr[806] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[80] - g_RT[83])); + // reaction 807: AC5H9-C + H2O => AC5H10 + OH + k_f = 1.543 * exp((2.38) * logT - (16787.3079712454) * invT); + qf[807] *= k_f; + qr[807] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[80] + g_RT[83])); + // reaction 808: AC5H10 + CH3 => AC5H9-C + CH4 + k_f = 3.69e-06 * exp((3.31) * logT - (2013.87309655049) * invT); + qf[808] *= k_f; + qr[808] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[80] - g_RT[83])); + // reaction 809: AC5H9-C + CH4 => AC5H10 + CH3 + k_f = 0.001243 * exp((3.05) * logT - (12379.1299787961) * invT); + qf[809] *= k_f; + qr[809] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[80] + g_RT[83])); + // reaction 810: AC5H10 + HO2 => AC5H9-C + H2O2 + k_f = 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); + qf[810] *= k_f; + qr[810] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[80] - g_RT[83])); + // reaction 811: AC5H9-C + H2O2 => AC5H10 + HO2 + k_f = 1.597 * exp((1.96) * logT - (7216.12698763968) * invT); + qf[811] *= k_f; + qr[811] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[80] + g_RT[83])); + // reaction 812: AC5H10 + CH3O2 => AC5H9-C + CH3O2H + k_f = 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); + qf[812] *= k_f; + qr[812] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[80] - g_RT[83])); + // reaction 813: AC5H9-C + CH3O2H => AC5H10 + CH3O2 + k_f = 3.326 * exp((1.79) * logT - (5696.41265690943) * invT); + qf[813] *= k_f; + qr[813] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[80] + g_RT[83])); + // reaction 814: BC5H10 + H => AC5H9-C + H2 + k_f = 0.346 * exp((2.5) * logT - (1254.01593118536) * invT); + qf[814] *= k_f; + qr[814] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[81] - g_RT[83])); + // reaction 815: AC5H9-C + H2 => BC5H10 + H + k_f = 12.74 * exp((2) * logT - (9888.20748306274) * invT); + qf[815] *= k_f; + qr[815] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[81] + g_RT[83])); + // reaction 816: BC5H10 + H => CC5H9-B + H2 + k_f = 0.173 * exp((2.5) * logT - (1254.01593118536) * invT); + qf[816] *= k_f; + qr[816] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[81] - g_RT[84])); + // reaction 817: CC5H9-B + H2 => BC5H10 + H + k_f = 7.021 * exp((2.17) * logT - (10265.6199824163) * invT); + qf[817] *= k_f; + qr[817] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[81] + g_RT[84])); + // reaction 818: BC5H10 + OH => AC5H9-C + H2O + k_f = 6.24 * exp((2) * logT - (-149.958566409806) * invT); + qf[818] *= k_f; + qr[818] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[81] - g_RT[83])); + // reaction 819: AC5H9-C + H2O => BC5H10 + OH + k_f = 994.5 * exp((1.5) * logT - (16112.9976390671) * invT); + qf[819] *= k_f; + qr[819] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[81] + g_RT[83])); + // reaction 820: BC5H10 + OH => CC5H9-B + H2O + k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); + qf[820] *= k_f; + qr[820] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[81] - g_RT[84])); + // reaction 821: CC5H9-B + H2O => BC5H10 + OH + k_f = 548.2 * exp((1.67) * logT - (16490.4101384207) * invT); + qf[821] *= k_f; + qr[821] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[81] + g_RT[84])); + // reaction 822: BC5H10 + CH3 => AC5H9-C + CH4 + k_f = 4.42e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + qf[822] *= k_f; + qr[822] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[81] - g_RT[83])); + // reaction 823: AC5H9-C + CH4 => BC5H10 + CH3 + k_f = 0.00425 * exp((3) * logT - (11735.0126465661) * invT); + qf[823] *= k_f; + qr[823] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[81] + g_RT[83])); + // reaction 824: BC5H10 + CH3 => CC5H9-B + CH4 + k_f = 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + qf[824] *= k_f; + qr[824] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[81] - g_RT[84])); + // reaction 825: CC5H9-B + CH4 => BC5H10 + CH3 + k_f = 0.002343 * exp((3.17) * logT - (12107.3929792616) * invT); + qf[825] *= k_f; + qr[825] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[81] + g_RT[84])); + // reaction 826: BC5H10 + HO2 => AC5H9-C + H2O2 + k_f = 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); + qf[826] *= k_f; + qr[826] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[81] - g_RT[83])); + // reaction 827: AC5H9-C + H2O2 => BC5H10 + HO2 + k_f = 18.24 * exp((1.77) * logT - (7427.47798727766) * invT); + qf[827] *= k_f; + qr[827] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[81] + g_RT[83])); + // reaction 828: BC5H10 + HO2 => CC5H9-B + H2O2 + k_f = 0.009639 * exp((2.6) * logT - (6999.74382134365) * invT); + qf[828] *= k_f; + qr[828] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[81] - g_RT[84])); + // reaction 829: CC5H9-B + H2O2 => BC5H10 + HO2 + k_f = 10.05 * exp((1.94) * logT - (7804.8904866312) * invT); + qf[829] *= k_f; + qr[829] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[81] + g_RT[84])); + // reaction 830: BC5H10 + CH3O2 => AC5H9-C + CH3O2H + k_f = 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); + qf[830] *= k_f; + qr[830] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[81] - g_RT[83])); + // reaction 831: AC5H9-C + CH3O2H => BC5H10 + CH3O2 + k_f = 37.98 * exp((1.59) * logT - (5907.76365654741) * invT); + qf[831] *= k_f; + qr[831] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[81] + g_RT[83])); + // reaction 832: BC5H10 + CH3O2 => CC5H9-B + CH3O2H + k_f = 0.009639 * exp((2.6) * logT - (6999.74382134365) * invT); + qf[832] *= k_f; + qr[832] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[81] - g_RT[84])); + // reaction 833: CC5H9-B + CH3O2H => BC5H10 + CH3O2 + k_f = 20.94 * exp((1.77) * logT - (6285.17615590095) * invT); + qf[833] *= k_f; + qr[833] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[81] + g_RT[84])); + // reaction 834: CC5H10 + H => CC5H9-B + H2 + k_f = 2.65 * exp((2.2) * logT); + qf[834] *= k_f; + qr[834] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[82] - g_RT[84])); + // reaction 835: CC5H9-B + H2 => CC5H10 + H + k_f = 18.21 * exp((2.14) * logT - (11211.6673141292) * invT); + qf[835] *= k_f; + qr[835] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[82] + g_RT[84])); + // reaction 836: CC5H10 + OH => CC5H9-B + H2O + k_f = 0.000614 * exp((3.2) * logT - (-1761.25833031652) * invT); + qf[836] *= k_f; + qr[836] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[82] - g_RT[84])); + // reaction 837: CC5H9-B + H2O => CC5H10 + OH + k_f = 0.01827 * exp((3.14) * logT - (17079.1736374122) * invT); + qf[837] *= k_f; + qr[837] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[82] + g_RT[84])); + // reaction 838: CC5H10 + CH3 => CC5H9-B + CH4 + k_f = 4.613e-06 * exp((3.1) * logT - (1172.494831325) * invT); + qf[838] *= k_f; + qr[838] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[82] - g_RT[84])); + // reaction 839: CC5H9-B + CH4 => CC5H10 + CH3 + k_f = 0.000828 * exp((3.04) * logT - (12625.7061450404) * invT); + qf[839] *= k_f; + qr[839] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[82] + g_RT[84])); + // reaction 840: CC5H10 + HO2 => CC5H9-B + H2O2 + k_f = 0.00181 * exp((2.5) * logT - (3600.01202716696) * invT); + qf[840] *= k_f; + qr[840] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[82] - g_RT[84])); + // reaction 841: CC5H9-B + H2O2 => CC5H10 + HO2 + k_f = 0.3196 * exp((2.11) * logT - (6607.23482201597) * invT); + qf[841] *= k_f; + qr[841] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[82] + g_RT[84])); + // reaction 842: CC5H10 + CH3O2 => CC5H9-B + CH3O2H + k_f = 0.00181 * exp((2.5) * logT - (3600.01202716696) * invT); + qf[842] *= k_f; + qr[842] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[82] - g_RT[84])); + // reaction 843: CC5H9-B + CH3O2H => CC5H10 + CH3O2 + k_f = 0.6656 * exp((1.93) * logT - (5087.52049128572) * invT); + qf[843] *= k_f; + qr[843] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[82] + g_RT[84])); + // reaction 844: AC5H9-C + HO2 => AC5H9O-C + OH + k_f = 9640000; + qf[844] *= k_f; + qr[844] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[83] - g_RT[85])); + // reaction 845: AC5H9O-C + OH => AC5H9-C + HO2 + k_f = 2731000000 * exp((-0.96) * logT - (7860.24431986972) * invT); + qf[845] *= k_f; + qr[845] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[83] + g_RT[85])); + // reaction 846: AC5H9-C + CH3O2 => AC5H9O-C + CH3O + k_f = 9640000; + qf[846] *= k_f; + qr[846] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[83] - g_RT[85])); + // reaction 847: AC5H9O-C + CH3O => AC5H9-C + CH3O2 + k_f = 266800000000 * exp((-1.53) * logT - (10255.5556491002) * invT); + qf[847] *= k_f; + qr[847] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[83] + g_RT[85])); + // reaction 848: AC5H9-C + C2H5O2 => AC5H9O-C + C2H5O + k_f = 9640000; + qf[848] *= k_f; + qr[848] *= k_f * exp(-(-g_RT[32] + g_RT[33] + g_RT[83] - g_RT[85])); + // reaction 849: AC5H9O-C + C2H5O => AC5H9-C + C2H5O2 + k_f = 174600000 * exp((-0.61) * logT - (9168.60765096199) * invT); + qf[849] *= k_f; + qr[849] *= k_f * exp(-(g_RT[32] - g_RT[33] - g_RT[83] + g_RT[85])); + // reaction 850: CC5H9-B + HO2 => CC5H9O-B + OH + k_f = 9640000; + qf[850] *= k_f; + qr[850] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[84] - g_RT[86])); + // reaction 851: CC5H9O-B + OH => CC5H9-B + HO2 + k_f = 2939000000 * exp((-1.02) * logT - (8489.26515212562) * invT); + qf[851] *= k_f; + qr[851] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[84] + g_RT[86])); + // reaction 852: CC5H9-B + CH3O2 => CC5H9O-B + CH3O + k_f = 9640000; + qf[852] *= k_f; + qr[852] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[84] - g_RT[86])); + // reaction 853: CC5H9O-B + CH3O => CC5H9-B + CH3O2 + k_f = 287100000000 * exp((-1.59) * logT - (10889.6086480141) * invT); + qf[853] *= k_f; + qr[853] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[84] + g_RT[86])); + // reaction 854: C2H5O2 + CC5H9-B => C2H5O + CC5H9O-B + k_f = 9640000; + qf[854] *= k_f; + qr[854] *= k_f * exp(-(-g_RT[32] + g_RT[33] + g_RT[84] - g_RT[86])); + // reaction 855: C2H5O + CC5H9O-B => C2H5O2 + CC5H9-B + k_f = 187900000 * exp((-0.67) * logT - (9802.66064987594) * invT); + qf[855] *= k_f; + qr[855] *= k_f * exp(-(g_RT[32] - g_RT[33] - g_RT[84] + g_RT[86])); + // reaction 856: AC5H9O-C => C3H5-T + CH3CHO + k_f = 3.231e+22 * exp((-2.63) * logT - (15252.4971405411) * invT); + qf[856] *= k_f; + qr[856] *= k_f * exp(-(-g_RT[28] - g_RT[44] + g_RT[85])) * (refCinv); + // reaction 857: C3H5-T + CH3CHO => AC5H9O-C + k_f = 100000 * exp(-(5988.27832307616) * invT); + qf[857] *= k_f; + qr[857] *= k_f * exp(-(g_RT[28] + g_RT[44] - g_RT[85])) * (refC); + // reaction 858: CC5H9O-B => C2H3 + CH3COCH3 + k_f = 78130000000000 * exp((-0.25) * logT - (11236.8281474194) * invT); + qf[858] *= k_f; + qr[858] *= k_f * exp(-(-g_RT[26] - g_RT[35] + g_RT[86])) * (refCinv); + // reaction 859: C2H3 + CH3COCH3 => CC5H9O-B + k_f = 100000 * exp(-(5988.27832307616) * invT); + qf[859] *= k_f; + qr[859] *= k_f * exp(-(g_RT[26] + g_RT[35] - g_RT[86])) * (refC); + // reaction 860: CH3CHCHO => C2H3CHO + H + k_f = 3.515e+15 * exp((-0.51) * logT - (20662.0762979418) * invT); + qf[860] *= k_f; + qr[860] *= k_f * exp(-(-g_RT[0] - g_RT[37] + g_RT[87])) * (refCinv); + // reaction 861: C2H3CHO + H => CH3CHCHO + k_f = 6500000 * exp(-(1459.32833083369) * invT); + qf[861] *= k_f; + qr[861] *= k_f * exp(-(g_RT[0] + g_RT[37] - g_RT[87])) * (refC); + // reaction 862: CH3CHCHO => CH3CHCO + H + k_f = 1.135e+16 * exp((-0.66) * logT - (20284.6637985883) * invT); + qf[862] *= k_f; + qr[862] *= k_f * exp(-(-g_RT[0] - g_RT[54] + g_RT[87])) * (refCinv); + // reaction 863: CH3CHCO + H => CH3CHCHO + k_f = 5000000 * exp(-(603.859998965664) * invT); + qf[863] *= k_f; + qr[863] *= k_f * exp(-(g_RT[0] + g_RT[54] - g_RT[87])) * (refC); + // reaction 864: CC6H12 + OH => CH3CHO + IC4H9 + k_f = 100000 * exp(-(-2012.86666321888) * invT); + qf[864] *= k_f; + qr[864] *= k_f * exp(-(g_RT[4] - g_RT[28] - g_RT[56] + g_RT[89])); + // reaction 865: CC6H12 + O => CH3CO + IC4H9 + k_f = 100000 * exp(-(-528.377499094956) * invT); + qf[865] *= k_f; + qr[865] *= k_f * exp(-(g_RT[2] - g_RT[29] - g_RT[56] + g_RT[89])); + // reaction 866: BC6H12 => CC5H9-B + CH3 + k_f = 1e+16 * exp(-(35728.3832721351) * invT); + qf[866] *= k_f; + qr[866] *= k_f * exp(-(-g_RT[20] - g_RT[84] + g_RT[88])) * (refCinv); + // reaction 867: CC5H9-B + CH3 => BC6H12 + k_f = 10000000; + qf[867] *= k_f; + qr[867] *= k_f * exp(-(g_RT[20] + g_RT[84] - g_RT[88])) * (refC); + // reaction 868: C5H10-2 + O => C3H6 + CH3CHO + k_f = 10000; + qf[868] *= k_f; + qr[868] *= k_f * exp(-(g_RT[2] - g_RT[28] - g_RT[41] + g_RT[90])); + // reaction 869: C3H6 + CH3CHO => C5H10-2 + O + k_f = 1000000 * exp(-(40760.5499301823) * invT); + qf[869] *= k_f; + qr[869] *= k_f * exp(-(-g_RT[2] + g_RT[28] + g_RT[41] - g_RT[90])); + // reaction 870: IC4H7-I1 => C3H4-P + CH3 + k_f = 2103000000000 * exp((0.08) * logT - (15071.3391408514) * invT); + qf[870] *= k_f; + qr[870] *= k_f * exp(-(-g_RT[20] - g_RT[45] + g_RT[91])) * (refCinv); + // reaction 871: C3H4-P + CH3 => IC4H7-I1 + k_f = 100000 * exp(-(4629.59332540342) * invT); + qf[871] *= k_f; + qr[871] *= k_f * exp(-(g_RT[20] + g_RT[45] - g_RT[91])) * (refC); + // reaction 872: YC7H15 => IC3H7 + IC4H8 + k_f = 2.22e+20 * exp((-2.06) * logT - (16339.4451386792) * invT); + qf[872] *= k_f; + qr[872] *= k_f * exp(-(-g_RT[40] - g_RT[58] + g_RT[92])) * (refCinv); + // reaction 873: IC3H7 + IC4H8 => YC7H15 + k_f = 50000 * exp(-(4629.59332540342) * invT); + qf[873] *= k_f; + qr[873] *= k_f * exp(-(g_RT[40] + g_RT[58] - g_RT[92])) * (refC); + // reaction 874: YC7H15 => H + XC7H14 + k_f = 14370000000000 * exp((0.23) * logT - (18966.2361341799) * invT); + qf[874] *= k_f; + qr[874] *= k_f * exp(-(-g_RT[0] + g_RT[92] - g_RT[93])) * (refCinv); + // reaction 875: H + XC7H14 => YC7H15 + k_f = 26000000 * exp(-(603.859998965664) * invT); + qf[875] *= k_f; + qr[875] *= k_f * exp(-(g_RT[0] - g_RT[92] + g_RT[93])) * (refC); + // reaction 876: YC7H15 => H + YC7H14 + k_f = 30930000000000 * exp((0.049) * logT - (18312.0544686337) * invT); + qf[876] *= k_f; + qr[876] *= k_f * exp(-(-g_RT[0] + g_RT[92] - g_RT[94])) * (refCinv); + // reaction 877: H + YC7H14 => YC7H15 + k_f = 26000000 * exp(-(1258.0416645118) * invT); + qf[877] *= k_f; + qr[877] *= k_f * exp(-(g_RT[0] - g_RT[92] + g_RT[94])) * (refC); + // reaction 878: O2 + YC7H15 => HO2 + XC7H14 + k_f = 6e-35 * exp(-(2526.14766233969) * invT); + qf[878] *= k_f; + qr[878] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[92] - g_RT[93])); + // reaction 879: HO2 + XC7H14 => O2 + YC7H15 + k_f = 2e-35 * exp(-(8806.29165158259) * invT); + qf[879] *= k_f; + qr[879] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[92] + g_RT[93])); + // reaction 880: O2 + YC7H15 => HO2 + YC7H14 + k_f = 3e-35 * exp(-(1509.64999741416) * invT); + qf[880] *= k_f; + qr[880] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[92] - g_RT[94])); + // reaction 881: HO2 + YC7H14 => O2 + YC7H15 + k_f = 2e-35 * exp(-(8806.29165158259) * invT); + qf[881] *= k_f; + qr[881] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[92] + g_RT[94])); + // reaction 882: XC7H14 => IC3H7 + IC4H7 + k_f = 2.211e+24 * exp((-2.392) * logT - (37575.1884356384) * invT); + qf[882] *= k_f; + qr[882] *= k_f * exp(-(-g_RT[40] - g_RT[59] + g_RT[93])) * (refCinv); + // reaction 883: IC3H7 + IC4H7 => XC7H14 + k_f = 128000000 * exp((-0.35) * logT); + qf[883] *= k_f; + qr[883] *= k_f * exp(-(g_RT[40] + g_RT[59] - g_RT[93])) * (refC); + // reaction 884: OH + XC7H14 => CH3COCH3 + IC4H9 + k_f = 20000 * exp(-(-2012.86666321888) * invT); + qf[884] *= k_f; + qr[884] *= k_f * exp(-(g_RT[4] - g_RT[35] - g_RT[56] + g_RT[93])); + // reaction 885: OH + YC7H14 => CH3COCH3 + IC4H9 + k_f = 20000 * exp(-(-2012.86666321888) * invT); + qf[885] *= k_f; + qr[885] *= k_f * exp(-(g_RT[4] - g_RT[35] - g_RT[56] + g_RT[94])); + // reaction 886: O + XC7H14 => CC6H12 + CH2O + k_f = 20000 * exp(-(-528.377499094956) * invT); + qf[886] *= k_f; + qr[886] *= k_f * exp(-(g_RT[2] - g_RT[10] - g_RT[89] + g_RT[93])); + // reaction 887: O + YC7H14 => CH3COCH3 + IC4H8 + k_f = 20000 * exp(-(-528.377499094956) * invT); + qf[887] *= k_f; + qr[887] *= k_f * exp(-(g_RT[2] - g_RT[35] - g_RT[58] + g_RT[94])); + // reaction 888: H + XC7H14 => H2 + XC7H13-Z + k_f = 0.3376 * exp((2.36) * logT - (104.165849821577) * invT); + qf[888] *= k_f; + qr[888] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[93] - g_RT[95])); + // reaction 889: H2 + XC7H13-Z => H + XC7H14 + k_f = 4.418 * exp((2.1) * logT - (10250.5234824421) * invT); + qf[889] *= k_f; + qr[889] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[93] + g_RT[95])); + // reaction 890: OH + XC7H14 => H2O + XC7H13-Z + k_f = 0.02764 * exp((2.64) * logT - (-965.672781679257) * invT); + qf[890] *= k_f; + qr[890] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[93] - g_RT[95])); + // reaction 891: H2O + XC7H13-Z => OH + XC7H14 + k_f = 1.566 * exp((2.38) * logT - (16807.4366378776) * invT); + qf[891] *= k_f; + qr[891] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[93] + g_RT[95])); + // reaction 892: CH3 + XC7H14 => CH4 + XC7H13-Z + k_f = 3.69e-06 * exp((3.31) * logT - (2013.87309655049) * invT); + qf[892] *= k_f; + qr[892] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[93] - g_RT[95])); + // reaction 893: CH4 + XC7H13-Z => CH3 + XC7H14 + k_f = 0.001262 * exp((3.05) * logT - (12399.2586454283) * invT); + qf[893] *= k_f; + qr[893] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[93] + g_RT[95])); + // reaction 894: HO2 + XC7H14 => H2O2 + XC7H13-Z + k_f = 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); + qf[894] *= k_f; + qr[894] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[93] - g_RT[95])); + // reaction 895: H2O2 + XC7H13-Z => HO2 + XC7H14 + k_f = 1.621 * exp((1.96) * logT - (7236.25565427187) * invT); + qf[895] *= k_f; + qr[895] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[93] + g_RT[95])); + // reaction 896: CH3O2 + XC7H14 => CH3O2H + XC7H13-Z + k_f = 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); + qf[896] *= k_f; + qr[896] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[93] - g_RT[95])); + // reaction 897: CH3O2H + XC7H13-Z => CH3O2 + XC7H14 + k_f = 3.376 * exp((1.79) * logT - (5716.54132354162) * invT); + qf[897] *= k_f; + qr[897] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[93] + g_RT[95])); + // reaction 898: H + YC7H14 => H2 + XC7H13-Z + k_f = 0.346 * exp((2.5) * logT - (1254.01593118536) * invT); + qf[898] *= k_f; + qr[898] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[94] - g_RT[95])); + // reaction 899: H2 + XC7H13-Z => H + YC7H14 + k_f = 9.749 * exp((2.06) * logT - (10089.4941493846) * invT); + qf[899] *= k_f; + qr[899] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[94] + g_RT[95])); + // reaction 900: H + YC7H14 => H2 + YC7H13-Y2 + k_f = 2.65 * exp((2.2) * logT); + qf[900] *= k_f; + qr[900] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[94] - g_RT[96])); + // reaction 901: H2 + YC7H13-Y2 => H + YC7H14 + k_f = 18.36 * exp((2.14) * logT - (11216.6994807872) * invT); + qf[901] *= k_f; + qr[901] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[94] + g_RT[96])); + // reaction 902: OH + YC7H14 => H2O + XC7H13-Z + k_f = 6.24 * exp((2) * logT - (-149.958566409806) * invT); + qf[902] *= k_f; + qr[902] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[94] - g_RT[95])); + // reaction 903: H2O + XC7H13-Z => OH + YC7H14 + k_f = 761.3 * exp((1.56) * logT - (16314.284305389) * invT); + qf[903] *= k_f; + qr[903] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[94] + g_RT[95])); + // reaction 904: OH + YC7H14 => H2O + YC7H13-Y2 + k_f = 0.000614 * exp((3.2) * logT - (-1761.25833031652) * invT); + qf[904] *= k_f; + qr[904] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[94] - g_RT[96])); + // reaction 905: H2O + YC7H13-Y2 => OH + YC7H14 + k_f = 0.01842 * exp((3.14) * logT - (17079.1736374122) * invT); + qf[905] *= k_f; + qr[905] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[94] + g_RT[96])); + // reaction 906: XC7H13-Z => ACC6H10 + CH3 + k_f = 2.837e+16 * exp((-0.83) * logT - (20747.6231311286) * invT); + qf[906] *= k_f; + qr[906] *= k_f * exp(-(-g_RT[20] + g_RT[95] - g_RT[99])) * (refCinv); + // reaction 907: ACC6H10 + CH3 => XC7H13-Z + k_f = 100000 * exp(-(5334.09665753003) * invT); + qf[907] *= k_f; + qr[907] *= k_f * exp(-(g_RT[20] - g_RT[95] + g_RT[99])) * (refC); + // reaction 908: HO2 + YC7H13-Y2 => OH + YC7H13O-Y2 + k_f = 9640000; + qf[908] *= k_f; + qr[908] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[96] - g_RT[97])); + // reaction 909: OH + YC7H13O-Y2 => HO2 + YC7H13-Y2 + k_f = 2111000000 * exp((-0.97) * logT - (8554.68331868023) * invT); + qf[909] *= k_f; + qr[909] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[96] + g_RT[97])); + // reaction 910: CH3O2 + YC7H13-Y2 => CH3O + YC7H13O-Y2 + k_f = 9640000; + qf[910] *= k_f; + qr[910] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[96] - g_RT[97])); + // reaction 911: CH3O + YC7H13O-Y2 => CH3O2 + YC7H13-Y2 + k_f = 206200000000 * exp((-1.55) * logT - (10949.9946479107) * invT); + qf[911] *= k_f; + qr[911] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[96] + g_RT[97])); + // reaction 912: C2H5O2 + YC7H13-Y2 => C2H5O + YC7H13O-Y2 + k_f = 9640000; + qf[912] *= k_f; + qr[912] *= k_f * exp(-(-g_RT[32] + g_RT[33] + g_RT[96] - g_RT[97])); + // reaction 913: C2H5O + YC7H13O-Y2 => C2H5O2 + YC7H13-Y2 + k_f = 135000000 * exp((-0.62) * logT - (9868.07881643055) * invT); + qf[913] *= k_f; + qr[913] *= k_f * exp(-(g_RT[32] - g_RT[33] - g_RT[96] + g_RT[97])); + // reaction 914: YC7H13O-Y2 => CH3COCH3 + IC4H7-I1 + k_f = 1.31e+18 * exp((-1.3) * logT - (14804.6343079749) * invT); + qf[914] *= k_f; + qr[914] *= k_f * exp(-(-g_RT[35] - g_RT[91] + g_RT[97])) * (refCinv); + // reaction 915: CH3COCH3 + IC4H7-I1 => YC7H13O-Y2 + k_f = 100000 * exp(-(5988.27832307616) * invT); + qf[915] *= k_f; + qr[915] *= k_f * exp(-(g_RT[35] + g_RT[91] - g_RT[97])) * (refC); + // reaction 916: YC7H15O2 => O2 + YC7H15 + k_f = 3.408e+23 * exp((-2.448) * logT - (18724.6921345936) * invT); + qf[916] *= k_f; + qr[916] *= k_f * exp(-(-g_RT[3] - g_RT[92] + g_RT[98])) * (refCinv); + // reaction 917: O2 + YC7H15 => YC7H15O2 + k_f = 3000000; + qf[917] *= k_f; + qr[917] *= k_f * exp(-(g_RT[3] + g_RT[92] - g_RT[98])) * (refC); + // reaction 918: YC7H15O2 => HO2 + XC7H14 + k_f = 1.015e+43 * exp((-9.41) * logT - (20878.4594642378) * invT); + qf[918] *= k_f; + qr[918] *= k_f * exp(-(-g_RT[6] - g_RT[93] + g_RT[98])) * (refCinv); + // reaction 919: HO2 + XC7H14 => YC7H15O2 + k_f = 3.387e+26 * exp((-7.264) * logT - (8383.58965230663) * invT); + qf[919] *= k_f; + qr[919] *= k_f * exp(-(g_RT[6] + g_RT[93] - g_RT[98])) * (refC); + // reaction 920: YC7H15O2 => HO2 + YC7H14 + k_f = 5.044e+38 * exp((-8.11) * logT - (20375.2427984331) * invT); + qf[920] *= k_f; + qr[920] *= k_f * exp(-(-g_RT[6] - g_RT[94] + g_RT[98])) * (refCinv); + // reaction 921: HO2 + YC7H14 => YC7H15O2 + k_f = 7.817e+21 * exp((-5.783) * logT - (9188.73631759418) * invT); + qf[921] *= k_f; + qr[921] *= k_f * exp(-(g_RT[6] + g_RT[94] - g_RT[98])) * (refC); + // reaction 922: ACC6H10 + OH => ACC6H9-A + H2O + k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); + qf[922] *= k_f; + qr[922] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[99] - g_RT[100])); + // reaction 923: ACC6H9-A + H2O => ACC6H10 + OH + k_f = 549.1 * exp((1.39) * logT - (16334.4129720212) * invT); + qf[923] *= k_f; + qr[923] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[99] + g_RT[100])); + // reaction 924: ACC6H10 + OH => ACC6H9-D + H2O + k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); + qf[924] *= k_f; + qr[924] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[99] - g_RT[101])); + // reaction 925: ACC6H9-D + H2O => ACC6H10 + OH + k_f = 549.1 * exp((1.39) * logT - (16334.4129720212) * invT); + qf[925] *= k_f; + qr[925] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[99] + g_RT[101])); + // reaction 926: ACC6H10 + HO2 => ACC6H9-A + H2O2 + k_f = 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); + qf[926] *= k_f; + qr[926] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[99] - g_RT[100])); + // reaction 927: ACC6H9-A + H2O2 => ACC6H10 + HO2 + k_f = 10.07 * exp((1.66) * logT - (7653.92548688979) * invT); + qf[927] *= k_f; + qr[927] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[99] + g_RT[100])); + // reaction 928: ACC6H10 + HO2 => ACC6H9-D + H2O2 + k_f = 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); + qf[928] *= k_f; + qr[928] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[99] - g_RT[101])); + // reaction 929: ACC6H9-D + H2O2 => ACC6H10 + HO2 + k_f = 10.07 * exp((1.66) * logT - (7653.92548688979) * invT); + qf[929] *= k_f; + qr[929] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[99] + g_RT[101])); + // reaction 930: ACC6H10 + CH3O2 => ACC6H9-A + CH3O2H + k_f = 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); + qf[930] *= k_f; + qr[930] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[99] - g_RT[100])); + // reaction 931: ACC6H9-A + CH3O2H => ACC6H10 + CH3O2 + k_f = 41.39 * exp((1.49) * logT - (7291.60948751039) * invT); + qf[931] *= k_f; + qr[931] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[99] + g_RT[100])); + // reaction 932: ACC6H10 + CH3O2 => ACC6H9-D + CH3O2H + k_f = 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); + qf[932] *= k_f; + qr[932] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[99] - g_RT[101])); + // reaction 933: ACC6H9-D + CH3O2H => ACC6H10 + CH3O2 + k_f = 41.39 * exp((1.49) * logT - (7291.60948751039) * invT); + qf[933] *= k_f; + qr[933] *= k_f * exp(-(g_RT[17] - g_RT[18] - g_RT[99] + g_RT[101])); + // reaction 934: ACC6H9-A => C3H4-A + C3H5-S + k_f = 1.194e+24 * exp((-2.85) * logT - (37394.0304359487) * invT); + qf[934] *= k_f; + qr[934] *= k_f * exp(-(-g_RT[43] - g_RT[46] + g_RT[100])) * (refCinv); + // reaction 935: C3H4-A + C3H5-S => ACC6H9-A + k_f = 100000 * exp(-(4629.59332540342) * invT); + qf[935] *= k_f; + qr[935] *= k_f * exp(-(g_RT[43] + g_RT[46] - g_RT[100])) * (refC); + // reaction 936: ACC6H9-D + HO2 => C2H3 + IC3H5CHO + OH + k_f = 8910000; + qf[936] *= k_f; + qr[936] *= k_f * + exp(-(-g_RT[4] + g_RT[6] - g_RT[26] - g_RT[72] + g_RT[101])) * + (refCinv); + // reaction 937: NEOC5H11 => CH3 + IC4H8 + k_f = 8.466e+17 * exp((-1.111) * logT - (16570.9248049494) * invT); + qf[937] *= k_f; + qr[937] *= k_f * exp(-(-g_RT[20] - g_RT[58] + g_RT[102])) * (refCinv); + // reaction 938: CH3 + IC4H8 => NEOC5H11 + k_f = 0.0013 * exp((2.48) * logT - (4287.40599265621) * invT); + qf[938] *= k_f; + qr[938] *= k_f * exp(-(g_RT[20] + g_RT[58] - g_RT[102])) * (refC); + // reaction 939: NEOC5H11O2 => NEOC5H11 + O2 + k_f = 9.747e+20 * exp((-2.437) * logT - (17376.071470237) * invT); + qf[939] *= k_f; + qr[939] *= k_f * exp(-(-g_RT[3] - g_RT[102] + g_RT[103])) * (refCinv); + // reaction 940: NEOC5H11 + O2 => NEOC5H11O2 + k_f = 199000000000 * exp((-2.1) * logT); + qf[940] *= k_f; + qr[940] *= k_f * exp(-(g_RT[3] + g_RT[102] - g_RT[103])) * (refC); + // reaction 941: NEOC5H11O2 => NEOC5H10OOH + k_f = 112500000000 * exp(-(12278.4866456352) * invT); + qf[941] *= k_f; + qr[941] *= k_f * exp(-(g_RT[103] - g_RT[104])); + // reaction 942: NEOC5H10OOH => NEOC5H11O2 + k_f = 91440000000 * exp((-0.509) * logT - (4503.78915895224) * invT); + qf[942] *= k_f; + qr[942] *= k_f * exp(-(-g_RT[103] + g_RT[104])); + // reaction 943: NEOC5H10OOH => CH2O + IC4H8 + OH + k_f = 3.011e+17 * exp((-1.17) * logT - (15071.3391408514) * invT); + qf[943] *= k_f; + qr[943] *= k_f * exp(-(-g_RT[4] - g_RT[10] - g_RT[58] + g_RT[104])) * + ((refCinv * refCinv)); + // reaction 944: NEOC5H10OOH => CH3 + IC4H7OOH + k_f = 9.027e+21 * exp((-2.341) * logT - (16520.6031383689) * invT); + qf[944] *= k_f; + qr[944] *= k_f * exp(-(-g_RT[20] - g_RT[76] + g_RT[104])) * (refCinv); + // reaction 945: CH3 + IC4H7OOH => NEOC5H10OOH + k_f = 125000 * exp(-(5082.48832462767) * invT); + qf[945] *= k_f; + qr[945] *= k_f * exp(-(g_RT[20] + g_RT[76] - g_RT[104])) * (refC); + // reaction 946: HO2 + TC4H9CHO => H2O2 + TC4H9CO + k_f = 1000000 * exp(-(5998.34265639226) * invT); + qf[946] *= k_f; + qr[946] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[105] - g_RT[106])); + // reaction 947: H2O2 + TC4H9CO => HO2 + TC4H9CHO + k_f = 3852000 * exp((-0.33) * logT - (6038.59998965664) * invT); + qf[947] *= k_f; + qr[947] *= k_f * exp(-(-g_RT[6] + g_RT[7] - g_RT[105] + g_RT[106])); + // reaction 948: CH3 + TC4H9CHO => CH4 + TC4H9CO + k_f = 3980000 * exp(-(4377.98499250106) * invT); + qf[948] *= k_f; + qr[948] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[105] - g_RT[106])); + // reaction 949: CH4 + TC4H9CO => CH3 + TC4H9CHO + k_f = 15580000 * exp(-(12867.2501446267) * invT); + qf[949] *= k_f; + qr[949] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[105] + g_RT[106])); + // reaction 950: O + TC4H9CHO => OH + TC4H9CO + k_f = 7180000 * exp(-(698.967948802756) * invT); + qf[950] *= k_f; + qr[950] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[105] - g_RT[106])); + // reaction 951: OH + TC4H9CO => O + TC4H9CHO + k_f = 472600 * exp(-(7890.437319818) * invT); + qf[951] *= k_f; + qr[951] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[105] + g_RT[106])); + // reaction 952: O2 + TC4H9CHO => HO2 + TC4H9CO + k_f = 40000000 * exp(-(18920.9466342575) * invT); + qf[952] *= k_f; + qr[952] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[105] - g_RT[106])); + // reaction 953: HO2 + TC4H9CO => O2 + TC4H9CHO + k_f = 108900 * exp((0.32) * logT - (-1757.23259699008) * invT); + qf[953] *= k_f; + qr[953] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[105] + g_RT[106])); + // reaction 954: OH + TC4H9CHO => H2O + TC4H9CO + k_f = 26900 * exp((0.76) * logT - (-171.093666373605) * invT); + qf[954] *= k_f; + qr[954] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[105] - g_RT[106])); + // reaction 955: H2O + TC4H9CO => OH + TC4H9CHO + k_f = 17460 * exp((0.76) * logT - (15700.3599731073) * invT); + qf[955] *= k_f; + qr[955] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[105] + g_RT[106])); + // reaction 956: TC4H9CO => CO + TC4H9 + k_f = 2.517e+23 * exp((-2.881) * logT - (6788.39282170567) * invT); + qf[956] *= k_f; + qr[956] *= k_f * exp(-(-g_RT[8] - g_RT[57] + g_RT[106])) * (refCinv); + // reaction 957: CO + TC4H9 => TC4H9CO + k_f = 150000 * exp(-(2420.4721625207) * invT); + qf[957] *= k_f; + qr[957] *= k_f * exp(-(g_RT[8] + g_RT[57] - g_RT[106])) * (refC); + // reaction 958: IC8H18 => AC8H17 + H + k_f = 5.748e+17 * exp((-0.36) * logT - (50925.5265794376) * invT); + qf[958] *= k_f; + qr[958] *= k_f * exp(-(-g_RT[0] + g_RT[107] - g_RT[108])) * (refCinv); + // reaction 959: AC8H17 + H => IC8H18 + k_f = 100000000; + qf[959] *= k_f; + qr[959] *= k_f * exp(-(g_RT[0] - g_RT[107] + g_RT[108])) * (refC); + // reaction 960: IC8H18 => BC8H17 + H + k_f = 3.299e+18 * exp((-0.721) * logT - (49682.5814149) * invT); + qf[960] *= k_f; + qr[960] *= k_f * exp(-(-g_RT[0] + g_RT[107] - g_RT[109])) * (refCinv); + // reaction 961: BC8H17 + H => IC8H18 + k_f = 100000000; + qf[961] *= k_f; + qr[961] *= k_f * exp(-(g_RT[0] - g_RT[107] + g_RT[109])) * (refC); + // reaction 962: IC8H18 => CC8H17 + H + k_f = 1.146e+19 * exp((-0.941) * logT - (48021.9664177444) * invT); + qf[962] *= k_f; + qr[962] *= k_f * exp(-(-g_RT[0] + g_RT[107] - g_RT[110])) * (refCinv); + // reaction 963: CC8H17 + H => IC8H18 + k_f = 100000000; + qf[963] *= k_f; + qr[963] *= k_f * exp(-(g_RT[0] - g_RT[107] + g_RT[110])) * (refC); + // reaction 964: IC8H18 => DC8H17 + H + k_f = 1.919e+17 * exp((-0.36) * logT - (50522.9532467939) * invT); + qf[964] *= k_f; + qr[964] *= k_f * exp(-(-g_RT[0] + g_RT[107] - g_RT[111])) * (refCinv); + // reaction 965: DC8H17 + H => IC8H18 + k_f = 100000000; + qf[965] *= k_f; + qr[965] *= k_f * exp(-(g_RT[0] - g_RT[107] + g_RT[111])) * (refC); + // reaction 966: IC8H18 => CH3 + YC7H15 + k_f = 1.635e+27 * exp((-2.794) * logT - (42234.9747609901) * invT); + qf[966] *= k_f; + qr[966] *= k_f * exp(-(-g_RT[20] - g_RT[92] + g_RT[107])) * (refCinv); + // reaction 967: CH3 + YC7H15 => IC8H18 + k_f = 16300000 * exp(-(-299.917132819613) * invT); + qf[967] *= k_f; + qr[967] *= k_f * exp(-(g_RT[20] + g_RT[92] - g_RT[107])) * (refC); + // reaction 968: IC8H18 => IC4H9 + TC4H9 + k_f = 7.828e+29 * exp((-3.925) * logT - (42345.6824274672) * invT); + qf[968] *= k_f; + qr[968] *= k_f * exp(-(-g_RT[56] - g_RT[57] + g_RT[107])) * (refCinv); + // reaction 969: IC4H9 + TC4H9 => IC8H18 + k_f = 359000000 * exp((-0.75) * logT); + qf[969] *= k_f; + qr[969] *= k_f * exp(-(g_RT[56] + g_RT[57] - g_RT[107])) * (refC); + // reaction 970: IC8H18 => IC3H7 + NEOC5H11 + k_f = 2.455e+23 * exp((-2.013) * logT - (41968.2699281136) * invT); + qf[970] *= k_f; + qr[970] *= k_f * exp(-(-g_RT[40] - g_RT[102] + g_RT[107])) * (refCinv); + // reaction 971: IC3H7 + NEOC5H11 => IC8H18 + k_f = 359000000 * exp((-0.75) * logT); + qf[971] *= k_f; + qr[971] *= k_f * exp(-(g_RT[40] + g_RT[102] - g_RT[107])) * (refC); + // reaction 972: H + IC8H18 => AC8H17 + H2 + k_f = 0.7341 * exp((2.768) * logT - (4099.70617631105) * invT); + qf[972] *= k_f; + qr[972] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[107] - g_RT[108])); + // reaction 973: AC8H17 + H2 => H + IC8H18 + k_f = 5.1e-05 * exp((3.404) * logT - (5273.71065763346) * invT); + qf[973] *= k_f; + qr[973] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[107] + g_RT[108])); + // reaction 974: H + IC8H18 => BC8H17 + H2 + k_f = 0.5736 * exp((2.491) * logT - (2075.26552977866) * invT); + qf[974] *= k_f; + qr[974] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[107] - g_RT[109])); + // reaction 975: BC8H17 + H2 => H + IC8H18 + k_f = 6.942e-06 * exp((3.488) * logT - (4505.80202561546) * invT); + qf[975] *= k_f; + qr[975] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[107] + g_RT[109])); + // reaction 976: H + IC8H18 => CC8H17 + H2 + k_f = 0.602 * exp((2.4) * logT - (1299.80864777359) * invT); + qf[976] *= k_f; + qr[976] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[107] - g_RT[110])); + // reaction 977: CC8H17 + H2 => H + IC8H18 + k_f = 2.097e-06 * exp((3.617) * logT - (5389.45049076855) * invT); + qf[977] *= k_f; + qr[977] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[107] + g_RT[110])); + // reaction 978: H + IC8H18 => DC8H17 + H2 + k_f = 0.188 * exp((2.75) * logT - (3160.20066125364) * invT); + qf[978] *= k_f; + qr[978] *= k_f * exp(-(g_RT[0] - g_RT[1] + g_RT[107] - g_RT[111])); + // reaction 979: DC8H17 + H2 => H + IC8H18 + k_f = 3.911e-05 * exp((3.386) * logT - (4738.79134188304) * invT); + qf[979] *= k_f; + qr[979] *= k_f * exp(-(-g_RT[0] + g_RT[1] - g_RT[107] + g_RT[111])); + // reaction 980: IC8H18 + O => AC8H17 + OH + k_f = 0.00855 * exp((3.05) * logT - (1571.54564730814) * invT); + qf[980] *= k_f; + qr[980] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[107] - g_RT[108])); + // reaction 981: AC8H17 + OH => IC8H18 + O + k_f = 3.118e-07 * exp((3.666) * logT - (2037.02106317751) * invT); + qf[981] *= k_f; + qr[981] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[107] + g_RT[108])); + // reaction 982: IC8H18 + O => BC8H17 + OH + k_f = 0.0477 * exp((2.71) * logT - (1059.77429818474) * invT); + qf[982] *= k_f; + qr[982] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[107] - g_RT[109])); + // reaction 983: BC8H17 + OH => IC8H18 + O + k_f = 3.03e-07 * exp((3.687) * logT - (2779.76886190527) * invT); + qf[983] *= k_f; + qr[983] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[107] + g_RT[109])); + // reaction 984: IC8H18 + O => CC8H17 + OH + k_f = 0.383 * exp((2.41) * logT - (573.66699901738) * invT); + qf[984] *= k_f; + qr[984] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[107] - g_RT[110])); + // reaction 985: CC8H17 + OH => IC8H18 + O + k_f = 7.003e-07 * exp((3.607) * logT - (3954.27655989349) * invT); + qf[985] *= k_f; + qr[985] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[107] + g_RT[110])); + // reaction 986: IC8H18 + O => DC8H17 + OH + k_f = 0.2853 * exp((2.5) * logT - (1834.2247468582) * invT); + qf[986] *= k_f; + qr[986] *= k_f * exp(-(g_RT[2] - g_RT[4] + g_RT[107] - g_RT[111])); + // reaction 987: DC8H17 + OH => IC8H18 + O + k_f = 3.116e-05 * exp((3.116) * logT - (2702.27349537134) * invT); + qf[987] *= k_f; + qr[987] *= k_f * exp(-(-g_RT[2] + g_RT[4] - g_RT[107] + g_RT[111])); + // reaction 988: IC8H18 + OH <=> AC8H17 + H2O + k_f = 26.3 * exp((1.8) * logT - (720.103048766554) * invT); + qf[988] *= k_f; + qr[988] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[107] - g_RT[108])); + // reaction 989: IC8H18 + OH => BC8H17 + H2O + k_f = 0.9 * exp((2) * logT - (-570.144482356747) * invT); + qf[989] *= k_f; + qr[989] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[107] - g_RT[109])); + // reaction 990: BC8H17 + H2O => IC8H18 + OH + k_f = 0.0001159 * exp((2.891) * logT - (9354.79781730974) * invT); + qf[990] *= k_f; + qr[990] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[107] + g_RT[109])); + // reaction 991: IC8H18 + OH => CC8H17 + H2O + k_f = 1.7 * exp((1.9) * logT - (-729.664165416844) * invT); + qf[991] *= k_f; + qr[991] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[107] - g_RT[110])); + // reaction 992: CC8H17 + H2O => IC8H18 + OH + k_f = 6.301e-05 * exp((3.011) * logT - (10854.3834814078) * invT); + qf[992] *= k_f; + qr[992] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[107] + g_RT[110])); + // reaction 993: IC8H18 + OH => DC8H17 + H2O + k_f = 17.8 * exp((1.8) * logT - (720.103048766554) * invT); + qf[993] *= k_f; + qr[993] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[107] - g_RT[111])); + // reaction 994: DC8H17 + H2O => IC8H18 + OH + k_f = 0.0394 * exp((2.33) * logT - (9792.59631655985) * invT); + qf[994] *= k_f; + qr[994] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[107] + g_RT[111])); + // reaction 995: CH3 + IC8H18 => AC8H17 + CH4 + k_f = 4.257e-20 * exp((8.06) * logT - (2090.36202975281) * invT); + qf[995] *= k_f; + qr[995] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[107] - g_RT[108])); + // reaction 996: AC8H17 + CH4 => CH3 + IC8H18 + k_f = 2.699e-21 * exp((8.25) * logT - (4041.3330430777) * invT); + qf[996] *= k_f; + qr[996] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[107] + g_RT[108])); + // reaction 997: CH3 + IC8H18 => BC8H17 + CH4 + k_f = 0.02705 * exp((2.26) * logT - (3666.93984371899) * invT); + qf[997] *= k_f; + qr[997] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[107] - g_RT[109])); + // reaction 998: BC8H17 + CH4 => CH3 + IC8H18 + k_f = 0.0002988 * exp((2.811) * logT - (6873.93965489247) * invT); + qf[998] *= k_f; + qr[998] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[107] + g_RT[109])); + // reaction 999: CH3 + IC8H18 => CC8H17 + CH4 + k_f = 6.01e-16 * exp((6.36) * logT - (449.372482563615) * invT); + qf[999] *= k_f; + qr[999] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[107] - g_RT[110])); + // reaction 1000: CC8H17 + CH4 => CH3 + IC8H18 + k_f = 1.911e-18 * exp((7.131) * logT - (5313.96799089784) * invT); + qf[1000] *= k_f; + qr[1000] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[107] + g_RT[110])); + // reaction 1001: CH3 + IC8H18 => CH4 + DC8H17 + k_f = 1.47e-07 * exp((3.87) * logT - (3425.89906079853) * invT); + qf[1001] *= k_f; + qr[1001] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[107] - g_RT[111])); + // reaction 1002: CH4 + DC8H17 => CH3 + IC8H18 + k_f = 2.791e-08 * exp((4.06) * logT - (5776.92732343818) * invT); + qf[1002] *= k_f; + qr[1002] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[107] + g_RT[111])); + // reaction 1003: HO2 + IC8H18 <=> AC8H17 + H2O2 + k_f = 6.12e-05 * exp((3.59) * logT - (8635.19798520899) * invT); + qf[1003] *= k_f; + qr[1003] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[108])); + // reaction 1004: HO2 + IC8H18 <=> BC8H17 + H2O2 + k_f = 6.32e-05 * exp((3.37) * logT - (6904.13265484075) * invT); + qf[1004] *= k_f; + qr[1004] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[109])); + // reaction 1005: HO2 + IC8H18 <=> CC8H17 + H2O2 + k_f = 0.0004332 * exp((3.01) * logT - (6083.88948957906) * invT); + qf[1005] *= k_f; + qr[1005] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[110])); + // reaction 1006: HO2 + IC8H18 <=> DC8H17 + H2O2 + k_f = 4.08e-05 * exp((3.59) * logT - (8635.19798520899) * invT); + qf[1006] *= k_f; + qr[1006] *= k_f * exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[111])); + // reaction 1007: IC8H18 + O2 => AC8H17 + HO2 + k_f = 63000000 * exp(-(25543.2779562476) * invT); + qf[1007] *= k_f; + qr[1007] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[107] - g_RT[108])); + // reaction 1008: AC8H17 + HO2 => IC8H18 + O2 + k_f = 22960 * exp((0.288) * logT - (-801.120931961114) * invT); + qf[1008] *= k_f; + qr[1008] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[107] + g_RT[108])); + // reaction 1009: IC8H18 + O2 => BC8H17 + HO2 + k_f = 14000000 * exp(-(24260.0754584455) * invT); + qf[1009] *= k_f; + qr[1009] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[107] - g_RT[109])); + // reaction 1010: BC8H17 + HO2 => IC8H18 + O2 + k_f = 888.9 * exp((0.649) * logT - (-829.804281911983) * invT); + qf[1010] *= k_f; + qr[1010] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[107] + g_RT[109])); + // reaction 1011: IC8H18 + O2 => CC8H17 + HO2 + k_f = 7000000 * exp(-(23178.1596269654) * invT); + qf[1011] *= k_f; + qr[1011] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[107] - g_RT[110])); + // reaction 1012: CC8H17 + HO2 => IC8H18 + O2 + k_f = 127.9 * exp((0.869) * logT - (-251.105116236555) * invT); + qf[1012] *= k_f; + qr[1012] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[107] + g_RT[110])); + // reaction 1013: IC8H18 + O2 => DC8H17 + HO2 + k_f = 42000000 * exp(-(25543.2779562476) * invT); + qf[1013] *= k_f; + qr[1013] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[107] - g_RT[111])); + // reaction 1014: DC8H17 + HO2 => IC8H18 + O2 + k_f = 45840 * exp((0.288) * logT - (-398.547599317338) * invT); + qf[1014] *= k_f; + qr[1014] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[107] + g_RT[111])); + // reaction 1015: C2H5 + IC8H18 => AC8H17 + C2H6 + k_f = 150000 * exp(-(6743.10332178324) * invT); + qf[1015] *= k_f; + qr[1015] *= k_f * exp(-(-g_RT[23] + g_RT[24] + g_RT[107] - g_RT[108])); + // reaction 1016: AC8H17 + C2H6 => C2H5 + IC8H18 + k_f = 320000 * exp(-(6189.56498939805) * invT); + qf[1016] *= k_f; + qr[1016] *= k_f * exp(-(g_RT[23] - g_RT[24] - g_RT[107] + g_RT[108])); + // reaction 1017: C2H5 + IC8H18 => BC8H17 + C2H6 + k_f = 50000 * exp(-(5233.45332436908) * invT); + qf[1017] *= k_f; + qr[1017] *= k_f * exp(-(-g_RT[23] + g_RT[24] + g_RT[107] - g_RT[109])); + // reaction 1018: BC8H17 + C2H6 => C2H5 + IC8H18 + k_f = 100000 * exp(-(6491.49498888088) * invT); + qf[1018] *= k_f; + qr[1018] *= k_f * exp(-(g_RT[23] - g_RT[24] - g_RT[107] + g_RT[109])); + // reaction 1019: C2H5 + IC8H18 => C2H6 + CC8H17 + k_f = 100000 * exp(-(3975.41165985729) * invT); + qf[1019] *= k_f; + qr[1019] *= k_f * exp(-(-g_RT[23] + g_RT[24] + g_RT[107] - g_RT[110])); + // reaction 1020: C2H6 + CC8H17 => C2H5 + IC8H18 + k_f = 300000 * exp(-(10567.5499818991) * invT); + qf[1020] *= k_f; + qr[1020] *= k_f * exp(-(g_RT[23] - g_RT[24] - g_RT[107] + g_RT[110])); + // reaction 1021: C2H5 + IC8H18 => C2H6 + DC8H17 + k_f = 100000 * exp(-(6743.10332178324) * invT); + qf[1021] *= k_f; + qr[1021] *= k_f * exp(-(-g_RT[23] + g_RT[24] + g_RT[107] - g_RT[111])); + // reaction 1022: C2H6 + DC8H17 => C2H5 + IC8H18 + k_f = 320000 * exp(-(6189.56498939805) * invT); + qf[1022] *= k_f; + qr[1022] *= k_f * exp(-(g_RT[23] - g_RT[24] - g_RT[107] + g_RT[111])); + // reaction 1023: C2H3 + IC8H18 => AC8H17 + C2H4 + k_f = 1500000 * exp(-(9057.89998448495) * invT); + qf[1023] *= k_f; + qr[1023] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[107] - g_RT[108])); + // reaction 1024: AC8H17 + C2H4 => C2H3 + IC8H18 + k_f = 2570000 * exp(-(12781.7033114399) * invT); + qf[1024] *= k_f; + qr[1024] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[107] + g_RT[108])); + // reaction 1025: C2H3 + IC8H18 => BC8H17 + C2H4 + k_f = 400000 * exp(-(8454.03998551929) * invT); + qf[1025] *= k_f; + qr[1025] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[107] - g_RT[109])); + // reaction 1026: BC8H17 + C2H4 => C2H3 + IC8H18 + k_f = 2000000 * exp(-(12177.8433124742) * invT); + qf[1026] *= k_f; + qr[1026] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[107] + g_RT[109])); + // reaction 1027: C2H3 + IC8H18 => C2H4 + CC8H17 + k_f = 200000 * exp(-(7195.99832100749) * invT); + qf[1027] *= k_f; + qr[1027] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[107] - g_RT[110])); + // reaction 1028: C2H4 + CC8H17 => C2H3 + IC8H18 + k_f = 2500000 * exp(-(11573.9833135086) * invT); + qf[1028] *= k_f; + qr[1028] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[107] + g_RT[110])); + // reaction 1029: C2H3 + IC8H18 => C2H4 + DC8H17 + k_f = 1000000 * exp(-(9057.89998448495) * invT); + qf[1029] *= k_f; + qr[1029] *= k_f * exp(-(-g_RT[25] + g_RT[26] + g_RT[107] - g_RT[111])); + // reaction 1030: C2H4 + DC8H17 => C2H3 + IC8H18 + k_f = 2570000 * exp(-(12781.7033114399) * invT); + qf[1030] *= k_f; + qr[1030] *= k_f * exp(-(g_RT[25] - g_RT[26] - g_RT[107] + g_RT[111])); + // reaction 1031: CH3 + XC7H14 => AC8H17 + k_f = 0.0013 * exp((2.5) * logT - (4287.40599265621) * invT); + qf[1031] *= k_f; + qr[1031] *= k_f * exp(-(g_RT[20] + g_RT[93] - g_RT[108])) * (refC); + // reaction 1032: AC8H17 => CH3 + XC7H14 + k_f = 12540000000000 * exp((0.3) * logT - (14251.0959755897) * invT); + qf[1032] *= k_f; + qr[1032] *= k_f * exp(-(-g_RT[20] - g_RT[93] + g_RT[108])) * (refCinv); + // reaction 1033: IC4H8 + IC4H9 => AC8H17 + k_f = 0.000609 * exp((2.48) * logT - (4287.40599265621) * invT); + qf[1033] *= k_f; + qr[1033] *= k_f * exp(-(g_RT[56] + g_RT[58] - g_RT[108])) * (refC); + // reaction 1034: AC8H17 => IC4H8 + IC4H9 + k_f = 245800000000000 * exp((-0.14) * logT - (13476.1423102504) * invT); + qf[1034] *= k_f; + qr[1034] *= k_f * exp(-(-g_RT[56] - g_RT[58] + g_RT[108])) * (refCinv); + // reaction 1035: CH3 + YC7H14 => BC8H17 + k_f = 0.0013 * exp((2.5) * logT - (4287.40599265621) * invT); + qf[1035] *= k_f; + qr[1035] *= k_f * exp(-(g_RT[20] + g_RT[94] - g_RT[109])) * (refC); + // reaction 1036: BC8H17 => CH3 + YC7H14 + k_f = 4702000000000 * exp((0.48) * logT - (14195.7421423511) * invT); + qf[1036] *= k_f; + qr[1036] *= k_f * exp(-(-g_RT[20] - g_RT[94] + g_RT[109])) * (refCinv); + // reaction 1037: IC4H8 + TC4H9 => CC8H17 + k_f = 0.000609 * exp((2.48) * logT - (3084.71816138293) * invT); + qf[1037] *= k_f; + qr[1037] *= k_f * exp(-(g_RT[57] + g_RT[58] - g_RT[110])) * (refC); + // reaction 1038: CC8H17 => IC4H8 + TC4H9 + k_f = 624500000000000 * exp((-0.14) * logT - (13028.2794776842) * invT); + qf[1038] *= k_f; + qr[1038] *= k_f * exp(-(-g_RT[57] - g_RT[58] + g_RT[110])) * (refCinv); + // reaction 1039: C3H6 + NEOC5H11 => DC8H17 + k_f = 0.0004 * exp((2.5) * logT - (4287.40599265621) * invT); + qf[1039] *= k_f; + qr[1039] *= k_f * exp(-(g_RT[41] + g_RT[102] - g_RT[111])) * (refC); + // reaction 1040: DC8H17 => C3H6 + NEOC5H11 + k_f = 373400000 * exp((1.57) * logT - (13596.9143100435) * invT); + qf[1040] *= k_f; + qr[1040] *= k_f * exp(-(-g_RT[41] - g_RT[102] + g_RT[111])) * (refCinv); + // reaction 1041: BC8H17 => H + IC8H16 + k_f = 1843000000000 * exp((0.376) * logT - (17733.3553029583) * invT); + qf[1041] *= k_f; + qr[1041] *= k_f * exp(-(-g_RT[0] + g_RT[109] - g_RT[112])) * (refCinv); + // reaction 1042: H + IC8H16 => BC8H17 + k_f = 625000 * exp((0.5) * logT - (1318.42766440837) * invT); + qf[1042] *= k_f; + qr[1042] *= k_f * exp(-(g_RT[0] - g_RT[109] + g_RT[112])) * (refC); + // reaction 1043: CC8H17 => H + IC8H16 + k_f = 899500000000 * exp((0.596) * logT - (18694.4991346453) * invT); + qf[1043] *= k_f; + qr[1043] *= k_f * exp(-(-g_RT[0] + g_RT[110] - g_RT[112])) * (refCinv); + // reaction 1044: H + IC8H16 => CC8H17 + k_f = 1060000 * exp((0.5) * logT - (618.956498939805) * invT); + qf[1044] *= k_f; + qr[1044] *= k_f * exp(-(g_RT[0] - g_RT[110] + g_RT[112])) * (refC); + // reaction 1045: CC8H17 => H + JC8H16 + k_f = 421300000000 * exp((0.777) * logT - (18463.0194683752) * invT); + qf[1045] *= k_f; + qr[1045] *= k_f * exp(-(-g_RT[0] + g_RT[110] - g_RT[113])) * (refCinv); + // reaction 1046: H + JC8H16 => CC8H17 + k_f = 1060000 * exp((0.5) * logT - (618.956498939805) * invT); + qf[1046] *= k_f; + qr[1046] *= k_f * exp(-(g_RT[0] - g_RT[110] + g_RT[113])) * (refC); + // reaction 1047: CC8H17 + O2 => HO2 + IC8H16 + k_f = 3e-25 * exp(-(2516.0833290236) * invT); + qf[1047] *= k_f; + qr[1047] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[110] - g_RT[112])); + // reaction 1048: HO2 + IC8H16 => CC8H17 + O2 + k_f = 2e-25 * exp(-(8806.29165158259) * invT); + qf[1048] *= k_f; + qr[1048] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[110] + g_RT[112])); + // reaction 1049: CC8H17 + O2 => HO2 + JC8H16 + k_f = 1.5e-25 * exp(-(2012.86666321888) * invT); + qf[1049] *= k_f; + qr[1049] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[110] - g_RT[113])); + // reaction 1050: HO2 + JC8H16 => CC8H17 + O2 + k_f = 2e-25 * exp(-(8806.29165158259) * invT); + qf[1050] *= k_f; + qr[1050] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[110] + g_RT[113])); + // reaction 1051: DC8H17 => H + JC8H16 + k_f = 14840000000000 * exp((0.196) * logT - (16651.4394714782) * invT); + qf[1051] *= k_f; + qr[1051] *= k_f * exp(-(-g_RT[0] + g_RT[111] - g_RT[113])) * (refCinv); + // reaction 1052: H + JC8H16 => DC8H17 + k_f = 625000 * exp((0.5) * logT - (1318.42766440837) * invT); + qf[1052] *= k_f; + qr[1052] *= k_f * exp(-(g_RT[0] - g_RT[111] + g_RT[113])) * (refC); + // reaction 1053: AC8H17 => DC8H17 + k_f = 139000000000 * exp(-(7749.53665339268) * invT); + qf[1053] *= k_f; + qr[1053] *= k_f * exp(-(g_RT[108] - g_RT[111])); + // reaction 1054: DC8H17 => AC8H17 + k_f = 416300000000 * exp(-(8152.10998603646) * invT); + qf[1054] *= k_f; + qr[1054] *= k_f * exp(-(-g_RT[108] + g_RT[111])); + // reaction 1055: AC8H17 => CC8H17 + k_f = 370800000000 * exp(-(10265.6199824163) * invT); + qf[1055] *= k_f; + qr[1055] *= k_f * exp(-(g_RT[108] - g_RT[110])); + // reaction 1056: CC8H17 => AC8H17 + k_f = 18590000000 * exp((0.581) * logT - (13179.2444774256) * invT); + qf[1056] *= k_f; + qr[1056] *= k_f * exp(-(-g_RT[108] + g_RT[110])); + // reaction 1057: DC8H17 + O2 => HO2 + JC8H16 + k_f = 2e-24 * exp(-(2516.0833290236) * invT); + qf[1057] *= k_f; + qr[1057] *= k_f * exp(-(g_RT[3] - g_RT[6] + g_RT[111] - g_RT[113])); + // reaction 1058: HO2 + JC8H16 => DC8H17 + O2 + k_f = 2e-25 * exp(-(8806.29165158259) * invT); + qf[1058] *= k_f; + qr[1058] *= k_f * exp(-(-g_RT[3] + g_RT[6] - g_RT[111] + g_RT[113])); + // reaction 1059: IC8H16 + OH => CH3COCH3 + NEOC5H11 + k_f = 100000 * exp(-(-2012.86666321888) * invT); + qf[1059] *= k_f; + qr[1059] *= k_f * exp(-(g_RT[4] - g_RT[35] - g_RT[102] + g_RT[112])); + // reaction 1060: CH3O2 + IC8H18 <=> AC8H17 + CH3O2H + k_f = 2.079e-06 * exp((3.97) * logT - (9198.80065091028) * invT); + qf[1060] *= k_f; + qr[1060] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[108])); + // reaction 1061: CH3O2 + IC8H18 <=> BC8H17 + CH3O2H + k_f = 1.0165e-05 * exp((3.58) * logT - (7452.6388205679) * invT); + qf[1061] *= k_f; + qr[1061] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[109])); + // reaction 1062: CH3O2 + IC8H18 <=> CC8H17 + CH3O2H + k_f = 0.0001366 * exp((3.12) * logT - (6637.42782196425) * invT); + qf[1062] *= k_f; + qr[1062] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[110])); + // reaction 1063: CH3O2 + IC8H18 <=> CH3O2H + DC8H17 + k_f = 1.386e-06 * exp((3.97) * logT - (9198.80065091028) * invT); + qf[1063] *= k_f; + qr[1063] *= k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[111])); + // reaction 1064: CC8H17O2 + IC8H18 => AC8H17 + CC8H17O2H + k_f = 18140000 * exp(-(10280.7164823904) * invT); + qf[1064] *= k_f; + qr[1064] *= k_f * exp(-(g_RT[107] - g_RT[108] + g_RT[116] - g_RT[118])); + // reaction 1065: AC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 + k_f = 14400 * exp(-(7548.2499870708) * invT); + qf[1065] *= k_f; + qr[1065] *= k_f * exp(-(-g_RT[107] + g_RT[108] - g_RT[116] + g_RT[118])); + // reaction 1066: CC8H17O2 + IC8H18 => BC8H17 + CC8H17O2H + k_f = 4032000 * exp(-(8906.93498474354) * invT); + qf[1066] *= k_f; + qr[1066] *= k_f * exp(-(g_RT[107] - g_RT[109] + g_RT[116] - g_RT[118])); + // reaction 1067: BC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 + k_f = 14400 * exp(-(7548.2499870708) * invT); + qf[1067] *= k_f; + qr[1067] *= k_f * exp(-(-g_RT[107] + g_RT[109] - g_RT[116] + g_RT[118])); + // reaction 1068: CC8H17O2 + IC8H18 => CC8H17 + CC8H17O2H + k_f = 2000000 * exp(-(8051.46665287552) * invT); + qf[1068] *= k_f; + qr[1068] *= k_f * exp(-(g_RT[107] - g_RT[110] + g_RT[116] - g_RT[118])); + // reaction 1069: CC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 + k_f = 14400 * exp(-(7548.2499870708) * invT); + qf[1069] *= k_f; + qr[1069] *= k_f * exp(-(-g_RT[107] + g_RT[110] - g_RT[116] + g_RT[118])); + // reaction 1070: CC8H17O2 + IC8H18 => CC8H17O2H + DC8H17 + k_f = 12100000 * exp(-(10280.7164823904) * invT); + qf[1070] *= k_f; + qr[1070] *= k_f * exp(-(g_RT[107] - g_RT[111] + g_RT[116] - g_RT[118])); + // reaction 1071: CC8H17O2H + DC8H17 => CC8H17O2 + IC8H18 + k_f = 14400 * exp(-(7548.2499870708) * invT); + qf[1071] *= k_f; + qr[1071] *= k_f * exp(-(-g_RT[107] + g_RT[111] - g_RT[116] + g_RT[118])); + // reaction 1072: IC8H18 + O2CHO => AC8H17 + HO2CHO + k_f = 25200000 * exp(-(10285.7486490485) * invT); + qf[1072] *= k_f; + qr[1072] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[107] - g_RT[108])); + // reaction 1073: AC8H17 + HO2CHO => IC8H18 + O2CHO + k_f = 0.0005581 * exp((2.3) * logT - (1540.84943069405) * invT); + qf[1073] *= k_f; + qr[1073] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[107] + g_RT[108])); + // reaction 1074: IC8H18 + O2CHO => BC8H17 + HO2CHO + k_f = 5600000 * exp(-(8901.90281808549) * invT); + qf[1074] *= k_f; + qr[1074] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[107] - g_RT[109])); + // reaction 1075: BC8H17 + HO2CHO => IC8H18 + O2CHO + k_f = 2.16e-05 * exp((2.66) * logT - (1412.02596424804) * invT); + qf[1075] *= k_f; + qr[1075] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[107] + g_RT[109])); + // reaction 1076: IC8H18 + O2CHO => CC8H17 + HO2CHO + k_f = 2800000 * exp(-(8056.49881953356) * invT); + qf[1076] *= k_f; + qr[1076] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[107] - g_RT[110])); + // reaction 1077: CC8H17 + HO2CHO => IC8H18 + O2CHO + k_f = 3.109e-06 * exp((2.88) * logT - (2331.40281267327) * invT); + qf[1077] *= k_f; + qr[1077] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[107] + g_RT[110])); + // reaction 1078: IC8H18 + O2CHO => DC8H17 + HO2CHO + k_f = 16800000 * exp(-(10285.7486490485) * invT); + qf[1078] *= k_f; + qr[1078] *= k_f * exp(-(-g_RT[12] + g_RT[13] + g_RT[107] - g_RT[111])); + // reaction 1079: DC8H17 + HO2CHO => IC8H18 + O2CHO + k_f = 0.001114 * exp((2.3) * logT - (1943.42276333783) * invT); + qf[1079] *= k_f; + qr[1079] *= k_f * exp(-(g_RT[12] - g_RT[13] - g_RT[107] + g_RT[111])); + // reaction 1080: IC4H6OH + IC8H18 => AC8H17 + IC4H7OH + k_f = 0.000705 * exp((3.3) * logT - (9983.81864956564) * invT); + qf[1080] *= k_f; + qr[1080] *= k_f * exp(-(-g_RT[70] + g_RT[71] + g_RT[107] - g_RT[108])); + // reaction 1081: AC8H17 + IC4H7OH => IC4H6OH + IC8H18 + k_f = 2.768e-07 * exp((3.903) * logT - (3283.9919610416) * invT); + qf[1081] *= k_f; + qr[1081] *= k_f * exp(-(g_RT[70] - g_RT[71] - g_RT[107] + g_RT[108])); + // reaction 1082: IC4H6OH + IC8H18 => BC8H17 + IC4H7OH + k_f = 0.0001568 * exp((3.3) * logT - (9143.44681767176) * invT); + qf[1082] *= k_f; + qr[1082] *= k_f * exp(-(-g_RT[70] + g_RT[71] + g_RT[107] - g_RT[109])); + // reaction 1083: BC8H17 + IC4H7OH => IC4H6OH + IC8H18 + k_f = 1.072e-08 * exp((4.264) * logT - (3698.64249366469) * invT); + qf[1083] *= k_f; + qr[1083] *= k_f * exp(-(g_RT[70] - g_RT[71] - g_RT[107] + g_RT[109])); + // reaction 1084: IC4H6OH + IC8H18 => CC8H17 + IC4H7OH + k_f = 8.44e-05 * exp((3.3) * logT - (8640.23015186704) * invT); + qf[1084] *= k_f; + qr[1084] *= k_f * exp(-(-g_RT[70] + g_RT[71] + g_RT[107] - g_RT[110])); + // reaction 1085: CC8H17 + IC4H7OH => IC4H6OH + IC8H18 + k_f = 1.661e-09 * exp((4.484) * logT - (4855.03439168394) * invT); + qf[1085] *= k_f; + qr[1085] *= k_f * exp(-(g_RT[70] - g_RT[71] - g_RT[107] + g_RT[110])); + // reaction 1086: IC4H6OH + IC8H18 => DC8H17 + IC4H7OH + k_f = 0.00047 * exp((3.3) * logT - (9983.81864956564) * invT); + qf[1086] *= k_f; + qr[1086] *= k_f * exp(-(-g_RT[70] + g_RT[71] + g_RT[107] - g_RT[111])); + // reaction 1087: DC8H17 + IC4H7OH => IC4H6OH + IC8H18 + k_f = 5.526e-07 * exp((3.903) * logT - (3686.56529368538) * invT); + qf[1087] *= k_f; + qr[1087] *= k_f * exp(-(g_RT[70] - g_RT[71] - g_RT[107] + g_RT[111])); + // reaction 1088: AC8H17O2 => AC8H17 + O2 + k_f = 3.465e+20 * exp((-1.653) * logT - (17974.8993025446) * invT); + qf[1088] *= k_f; + qr[1088] *= k_f * exp(-(-g_RT[3] - g_RT[108] + g_RT[114])) * (refCinv); + // reaction 1089: AC8H17 + O2 => AC8H17O2 + k_f = 4520000; + qf[1089] *= k_f; + qr[1089] *= k_f * exp(-(g_RT[3] + g_RT[108] - g_RT[114])) * (refC); + // reaction 1090: BC8H17O2 => BC8H17 + O2 + k_f = 1.046e+23 * exp((-2.323) * logT - (19544.9352998553) * invT); + qf[1090] *= k_f; + qr[1090] *= k_f * exp(-(-g_RT[3] - g_RT[109] + g_RT[115])) * (refCinv); + // reaction 1091: BC8H17 + O2 => BC8H17O2 + k_f = 7540000; + qf[1091] *= k_f; + qr[1091] *= k_f * exp(-(g_RT[3] + g_RT[109] - g_RT[115])) * (refC); + // reaction 1092: CC8H17O2 => CC8H17 + O2 + k_f = 3.62e+24 * exp((-2.56) * logT - (18120.832135628) * invT); + qf[1092] *= k_f; + qr[1092] *= k_f * exp(-(-g_RT[3] - g_RT[110] + g_RT[116])) * (refCinv); + // reaction 1093: CC8H17 + O2 => CC8H17O2 + k_f = 14100000; + qf[1093] *= k_f; + qr[1093] *= k_f * exp(-(g_RT[3] + g_RT[110] - g_RT[116])) * (refC); + // reaction 1094: DC8H17O2 => DC8H17 + O2 + k_f = 3.465e+20 * exp((-1.653) * logT - (17572.3259699008) * invT); + qf[1094] *= k_f; + qr[1094] *= k_f * exp(-(-g_RT[3] - g_RT[111] + g_RT[117])) * (refCinv); + // reaction 1095: DC8H17 + O2 => DC8H17O2 + k_f = 4520000; + qf[1095] *= k_f; + qr[1095] *= k_f * exp(-(g_RT[3] + g_RT[111] - g_RT[117])) * (refC); + // reaction 1096: CC8H17 + CC8H17O2 => 2 CC8H17O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[1096] *= k_f; + qr[1096] *= k_f * exp(-(g_RT[110] + g_RT[116] - 2.000000 * g_RT[119])); + // reaction 1097: 2 CC8H17O => CC8H17 + CC8H17O2 + k_f = 97970000000 * exp((-1.078) * logT - (15735.5851397136) * invT); + qf[1097] *= k_f; + qr[1097] *= k_f * exp(-(-g_RT[110] - g_RT[116] + 2.000000 * g_RT[119])); + // reaction 1098: CC8H17 + HO2 => CC8H17O + OH + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[1098] *= k_f; + qr[1098] *= k_f * exp(-(-g_RT[4] + g_RT[6] + g_RT[110] - g_RT[119])); + // reaction 1099: CC8H17O + OH => CC8H17 + HO2 + k_f = 4906000000000 * exp((-1.423) * logT - (13576.7856434113) * invT); + qf[1099] *= k_f; + qr[1099] *= k_f * exp(-(g_RT[4] - g_RT[6] - g_RT[110] + g_RT[119])); + // reaction 1100: CC8H17 + CH3O2 => CC8H17O + CH3O + k_f = 7000000 * exp(-(-503.21666580472) * invT); + qf[1100] *= k_f; + qr[1100] *= k_f * exp(-(-g_RT[16] + g_RT[18] + g_RT[110] - g_RT[119])); + // reaction 1101: CC8H17O + CH3O => CC8H17 + CH3O2 + k_f = 306900000000 * exp((-1.124) * logT - (15710.4243064233) * invT); + qf[1101] *= k_f; + qr[1101] *= k_f * exp(-(g_RT[16] - g_RT[18] - g_RT[110] + g_RT[119])); + // reaction 1102: CC8H17O2 + HO2 => CC8H17O2H + O2 + k_f = 17500 * exp(-(-1648.03458051046) * invT); + qf[1102] *= k_f; + qr[1102] *= k_f * exp(-(-g_RT[3] + g_RT[6] + g_RT[116] - g_RT[118])); + // reaction 1103: CC8H17O2H + O2 => CC8H17O2 + HO2 + k_f = 37520000 * exp((-0.792) * logT - (16913.1121376966) * invT); + qf[1103] *= k_f; + qr[1103] *= k_f * exp(-(g_RT[3] - g_RT[6] - g_RT[116] + g_RT[118])); + // reaction 1104: CC8H17O2 + H2O2 => CC8H17O2H + HO2 + k_f = 2400000 * exp(-(5032.1666580472) * invT); + qf[1104] *= k_f; + qr[1104] *= k_f * exp(-(-g_RT[6] + g_RT[7] + g_RT[116] - g_RT[118])); + // reaction 1105: CC8H17O2H + HO2 => CC8H17O2 + H2O2 + k_f = 2400000 * exp(-(5032.1666580472) * invT); + qf[1105] *= k_f; + qr[1105] *= k_f * exp(-(g_RT[6] - g_RT[7] - g_RT[116] + g_RT[118])); + // reaction 1106: CC8H17O2 + CH3O2 => CC8H17O + CH3O + O2 + k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + qf[1106] *= k_f; + qr[1106] *= k_f * + exp(-(-g_RT[3] - g_RT[16] + g_RT[18] + g_RT[116] - g_RT[119])) * + (refCinv); + // reaction 1107: 2 CC8H17O2 => 2 CC8H17O + O2 + k_f = 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + qf[1107] *= k_f; + qr[1107] *= k_f * + exp(-(-g_RT[3] + 2.000000 * g_RT[116] - 2.000000 * g_RT[119])) * + (refCinv); + // reaction 1108: CC8H17O2H => CC8H17O + OH + k_f = 1e+16 * exp(-(19625.4499663841) * invT); + qf[1108] *= k_f; + qr[1108] *= k_f * exp(-(-g_RT[4] + g_RT[118] - g_RT[119])) * (refCinv); + // reaction 1109: CC8H17O + OH => CC8H17O2H + k_f = 12.73 * exp((1.929) * logT - (-2980.04909489555) * invT); + qf[1109] *= k_f; + qr[1109] *= k_f * exp(-(g_RT[4] - g_RT[118] + g_RT[119])) * (refC); + // reaction 1110: CC8H17O => CH3COCH3 + NEOC5H11 + k_f = 1.206e+20 * exp((-1.671) * logT - (6209.69365603024) * invT); + qf[1110] *= k_f; + qr[1110] *= k_f * exp(-(-g_RT[35] - g_RT[102] + g_RT[119])) * (refCinv); + // reaction 1111: CH3COCH3 + NEOC5H11 => CC8H17O + k_f = 100000 * exp(-(5988.27832307616) * invT); + qf[1111] *= k_f; + qr[1111] *= k_f * exp(-(g_RT[35] + g_RT[102] - g_RT[119])) * (refC); + // reaction 1112: AC8H17O2 <=> AC8H16OOH-A + k_f = 75000000000 * exp(-(12077.1999793133) * invT); + qf[1112] *= k_f; + qr[1112] *= k_f * exp(-(g_RT[114] - g_RT[120])); + // reaction 1113: AC8H17O2 <=> AC8H16OOH-B + k_f = 25000000000 * exp(-(10290.7808157065) * invT); + qf[1113] *= k_f; + qr[1113] *= k_f * exp(-(g_RT[114] - g_RT[121])); + // reaction 1114: AC8H17O2 <=> AC8H16OOH-C + k_f = 1563000000 * exp(-(8378.55748564858) * invT); + qf[1114] *= k_f; + qr[1114] *= k_f * exp(-(g_RT[114] - g_RT[122])); + // reaction 1115: BC8H17O2 <=> BC8H16OOH-A + k_f = 112500000000 * exp(-(12077.1999793133) * invT); + qf[1115] *= k_f; + qr[1115] *= k_f * exp(-(g_RT[115] - g_RT[123])); + // reaction 1116: BC8H17O2 <=> BC8H16OOH-D + k_f = 75000000000 * exp(-(12077.1999793133) * invT); + qf[1116] *= k_f; + qr[1116] *= k_f * exp(-(g_RT[115] - g_RT[124])); + // reaction 1117: CC8H17O2 <=> CC8H16OOH-A + k_f = 14060000000 * exp(-(11045.6058144136) * invT); + qf[1117] *= k_f; + qr[1117] *= k_f * exp(-(g_RT[116] - g_RT[125])); + // reaction 1118: DC8H17O2 <=> DC8H16OOH-B + k_f = 25000000000 * exp(-(10290.7808157065) * invT); + qf[1118] *= k_f; + qr[1118] *= k_f * exp(-(g_RT[117] - g_RT[127])); + // reaction 1119: DC8H17O2 <=> DC8H16OOH-C + k_f = 100000000000 * exp(-(11926.2349795719) * invT); + qf[1119] *= k_f; + qr[1119] *= k_f * exp(-(g_RT[117] - g_RT[126])); + // reaction 1120: BC8H17O2 <=> HO2 + IC8H16 + k_f = 8.53e+35 * exp((-7.22) * logT - (20878.4594642378) * invT); + qf[1120] *= k_f; + qr[1120] *= k_f * exp(-(-g_RT[6] - g_RT[112] + g_RT[115])) * (refCinv); + // reaction 1121: CC8H17O2 <=> HO2 + IC8H16 + k_f = 1.0044e+39 * exp((-8.11) * logT - (21381.6761300425) * invT); + qf[1121] *= k_f; + qr[1121] *= k_f * exp(-(-g_RT[6] - g_RT[112] + g_RT[116])) * (refCinv); + // reaction 1122: CC8H17O2 <=> HO2 + JC8H16 + k_f = 2.015e+43 * exp((-9.41) * logT - (21884.8927958473) * invT); + qf[1122] *= k_f; + qr[1122] *= k_f * exp(-(-g_RT[6] - g_RT[113] + g_RT[116])) * (refCinv); + // reaction 1123: DC8H17O2 <=> HO2 + JC8H16 + k_f = 8.53e+35 * exp((-7.22) * logT - (20878.4594642378) * invT); + qf[1123] *= k_f; + qr[1123] *= k_f * exp(-(-g_RT[6] - g_RT[113] + g_RT[117])) * (refCinv); + // reaction 1124: AC8H16OOH-B => IC8ETERAB + OH + k_f = 300000000000 * exp(-(7170.83748771726) * invT); + qf[1124] *= k_f; + qr[1124] *= k_f * exp(-(-g_RT[4] + g_RT[121] - g_RT[128])) * (refCinv); + // reaction 1125: AC8H16OOH-C => IC8ETERAC + OH + k_f = 27375000000 * exp(-(3522.51666063304) * invT); + qf[1125] *= k_f; + qr[1125] *= k_f * exp(-(-g_RT[4] + g_RT[122] - g_RT[129])) * (refCinv); + // reaction 1126: BC8H16OOH-A => IC8ETERAB + OH + k_f = 300000000000 * exp(-(7170.83748771726) * invT); + qf[1126] *= k_f; + qr[1126] *= k_f * exp(-(-g_RT[4] + g_RT[123] - g_RT[128])) * (refCinv); + // reaction 1127: BC8H16OOH-D => IC8ETERBD + OH + k_f = 300000000000 * exp(-(7170.83748771726) * invT); + qf[1127] *= k_f; + qr[1127] *= k_f * exp(-(-g_RT[4] + g_RT[124] - g_RT[130])) * (refCinv); + // reaction 1128: CC8H16OOH-A => IC8ETERAC + OH + k_f = 27375000000 * exp(-(3522.51666063304) * invT); + qf[1128] *= k_f; + qr[1128] *= k_f * exp(-(-g_RT[4] + g_RT[125] - g_RT[129])) * (refCinv); + // reaction 1129: DC8H16OOH-B => IC8ETERBD + OH + k_f = 300000000000 * exp(-(7170.83748771726) * invT); + qf[1129] *= k_f; + qr[1129] *= k_f * exp(-(-g_RT[4] + g_RT[127] - g_RT[130])) * (refCinv); + // reaction 1130: DC8H16OOH-C => HO2 + JC8H16 + k_f = 1.883e+18 * exp((-1.821) * logT - (7528.12132043861) * invT); + qf[1130] *= k_f; + qr[1130] *= k_f * exp(-(-g_RT[6] - g_RT[113] + g_RT[126])) * (refCinv); + // reaction 1131: HO2 + JC8H16 => DC8H16OOH-C + k_f = 100000 * exp(-(4830.87999172531) * invT); + qf[1131] *= k_f; + qr[1131] *= k_f * exp(-(g_RT[6] + g_RT[113] - g_RT[126])) * (refC); + // reaction 1132: AC8H16OOH-A => CH2O + OH + XC7H14 + k_f = 9.087e+17 * exp((-1.26) * logT - (14381.9323086989) * invT); + qf[1132] *= k_f; + qr[1132] *= k_f * exp(-(-g_RT[4] - g_RT[10] - g_RT[93] + g_RT[120])) * + ((refCinv * refCinv)); + // reaction 1133: AC8H16OOH-B => CH2O + OH + YC7H14 + k_f = 1.252e+17 * exp((-1.08) * logT - (14195.7421423511) * invT); + qf[1133] *= k_f; + qr[1133] *= k_f * exp(-(-g_RT[4] - g_RT[10] - g_RT[94] + g_RT[121])) * + ((refCinv * refCinv)); + // reaction 1134: BC8H16OOH-A => IC3H7CHO + IC4H8 + OH + k_f = 3.118e+21 * exp((-2.43) * logT - (13249.6948106383) * invT); + qf[1134] *= k_f; + qr[1134] *= k_f * exp(-(-g_RT[4] - g_RT[58] - g_RT[66] + g_RT[123])) * + ((refCinv * refCinv)); + // reaction 1135: BC8H16OOH-D => C3H6 + OH + TC4H9CHO + k_f = 1.293e+21 * exp((-2.2) * logT - (16591.0534715816) * invT); + qf[1135] *= k_f; + qr[1135] *= k_f * exp(-(-g_RT[4] - g_RT[41] - g_RT[105] + g_RT[124])) * + ((refCinv * refCinv)); + // reaction 1136: AC8H16OOH-A => IC4H7OOH + TC4H9 + k_f = 1.513e+24 * exp((-3.08) * logT - (13506.3353101987) * invT); + qf[1136] *= k_f; + qr[1136] *= k_f * exp(-(-g_RT[57] - g_RT[76] + g_RT[120])) * (refCinv); + // reaction 1137: IC4H7OOH + TC4H9 => AC8H16OOH-A + k_f = 125000 * exp(-(6189.56498939805) * invT); + qf[1137] *= k_f; + qr[1137] *= k_f * exp(-(g_RT[57] + g_RT[76] - g_RT[120])) * (refC); + // reaction 1138: AC8H16OOH-BO2 => AC8H16OOH-B + O2 + k_f = 1.361e+23 * exp((-2.357) * logT - (18759.9173011999) * invT); + qf[1138] *= k_f; + qr[1138] *= k_f * exp(-(-g_RT[3] - g_RT[121] + g_RT[131])) * (refCinv); + // reaction 1139: AC8H16OOH-B + O2 => AC8H16OOH-BO2 + k_f = 7540000; + qf[1139] *= k_f; + qr[1139] *= k_f * exp(-(g_RT[3] + g_RT[121] - g_RT[131])) * (refC); + // reaction 1140: BC8H16OOH-AO2 => BC8H16OOH-A + O2 + k_f = 2.979e+20 * exp((-1.632) * logT - (17562.2616365847) * invT); + qf[1140] *= k_f; + qr[1140] *= k_f * exp(-(-g_RT[3] - g_RT[123] + g_RT[132])) * (refCinv); + // reaction 1141: BC8H16OOH-A + O2 => BC8H16OOH-AO2 + k_f = 4520000; + qf[1141] *= k_f; + qr[1141] *= k_f * exp(-(g_RT[3] + g_RT[123] - g_RT[132])) * (refC); + // reaction 1142: BC8H16OOH-DO2 => BC8H16OOH-D + O2 + k_f = 2.98e+20 * exp((-1.632) * logT - (17562.2616365847) * invT); + qf[1142] *= k_f; + qr[1142] *= k_f * exp(-(-g_RT[3] - g_RT[124] + g_RT[133])) * (refCinv); + // reaction 1143: BC8H16OOH-D + O2 => BC8H16OOH-DO2 + k_f = 4520000; + qf[1143] *= k_f; + qr[1143] *= k_f * exp(-(g_RT[3] + g_RT[124] - g_RT[133])) * (refC); + // reaction 1144: CC8H16OOH-AO2 => CC8H16OOH-A + O2 + k_f = 3.355e+20 * exp((-1.647) * logT - (17974.8993025446) * invT); + qf[1144] *= k_f; + qr[1144] *= k_f * exp(-(-g_RT[3] - g_RT[125] + g_RT[134])) * (refCinv); + // reaction 1145: CC8H16OOH-A + O2 => CC8H16OOH-AO2 + k_f = 4520000; + qf[1145] *= k_f; + qr[1145] *= k_f * exp(-(g_RT[3] + g_RT[125] - g_RT[134])) * (refC); + // reaction 1146: DC8H16OOH-BO2 => DC8H16OOH-B + O2 + k_f = 1.362e+23 * exp((-2.357) * logT - (19162.4906338437) * invT); + qf[1146] *= k_f; + qr[1146] *= k_f * exp(-(-g_RT[3] - g_RT[127] + g_RT[135])) * (refCinv); + // reaction 1147: DC8H16OOH-B + O2 => DC8H16OOH-BO2 + k_f = 7540000; + qf[1147] *= k_f; + qr[1147] *= k_f * exp(-(g_RT[3] + g_RT[127] - g_RT[135])) * (refC); + // reaction 1148: AC8H16OOH-BO2 <=> IC8KETAB + OH + k_f = 25000000000 * exp(-(10567.5499818991) * invT); + qf[1148] *= k_f; + qr[1148] *= k_f * exp(-(-g_RT[4] + g_RT[131] - g_RT[136])) * (refCinv); + // reaction 1149: BC8H16OOH-AO2 <=> IC8KETBA + OH + k_f = 12500000000 * exp(-(8781.13081829236) * invT); + qf[1149] *= k_f; + qr[1149] *= k_f * exp(-(-g_RT[4] + g_RT[132] - g_RT[137])) * (refCinv); + // reaction 1150: BC8H16OOH-DO2 <=> IC8KETBD + OH + k_f = 12500000000 * exp(-(8781.13081829236) * invT); + qf[1150] *= k_f; + qr[1150] *= k_f * exp(-(-g_RT[4] + g_RT[133] - g_RT[138])) * (refCinv); + // reaction 1151: DC8H16OOH-BO2 <=> IC8KETDB + OH + k_f = 25000000000 * exp(-(10567.5499818991) * invT); + qf[1151] *= k_f; + qr[1151] *= k_f * exp(-(-g_RT[4] + g_RT[135] - g_RT[139])) * (refCinv); + // reaction 1152: IC8ETERAB + OH => H2O + HCO + YC7H14 + k_f = 1250000; + qf[1152] *= k_f; + qr[1152] *= k_f * + exp(-(g_RT[4] - g_RT[5] - g_RT[11] - g_RT[94] + g_RT[128])) * + (refCinv); + // reaction 1153: IC8ETERAC + OH => H2O + IC4H8 + TC3H6CHO + k_f = 1250000; + qf[1153] *= k_f; + qr[1153] *= k_f * + exp(-(g_RT[4] - g_RT[5] - g_RT[58] - g_RT[67] + g_RT[129])) * + (refCinv); + // reaction 1154: IC8ETERAC + OH => CH2O + H2O + YC7H13-Y2 + k_f = 1250000; + qf[1154] *= k_f; + qr[1154] *= k_f * + exp(-(g_RT[4] - g_RT[5] - g_RT[10] - g_RT[96] + g_RT[129])) * + (refCinv); + // reaction 1155: IC8ETERBD + OH => C3H6 + H2O + TC4H9CO + k_f = 1250000; + qf[1155] *= k_f; + qr[1155] *= k_f * + exp(-(g_RT[4] - g_RT[5] - g_RT[41] - g_RT[106] + g_RT[130])) * + (refCinv); + // reaction 1156: HO2 + IC8ETERAB => H2O2 + HCO + YC7H14 + k_f = 2500000 * exp(-(8906.93498474354) * invT); + qf[1156] *= k_f; + qr[1156] *= k_f * + exp(-(g_RT[6] - g_RT[7] - g_RT[11] - g_RT[94] + g_RT[128])) * + (refCinv); + // reaction 1157: HO2 + IC8ETERAC => H2O2 + IC4H8 + TC3H6CHO + k_f = 2500000 * exp(-(8906.93498474354) * invT); + qf[1157] *= k_f; + qr[1157] *= k_f * + exp(-(g_RT[6] - g_RT[7] - g_RT[58] - g_RT[67] + g_RT[129])) * + (refCinv); + // reaction 1158: HO2 + IC8ETERAC => CH2O + H2O2 + YC7H13-Y2 + k_f = 2500000 * exp(-(8906.93498474354) * invT); + qf[1158] *= k_f; + qr[1158] *= k_f * + exp(-(g_RT[6] - g_RT[7] - g_RT[10] - g_RT[96] + g_RT[129])) * + (refCinv); + // reaction 1159: HO2 + IC8ETERBD => C3H6 + H2O2 + TC4H9CO + k_f = 2500000 * exp(-(8906.93498474354) * invT); + qf[1159] *= k_f; + qr[1159] *= k_f * + exp(-(g_RT[6] - g_RT[7] - g_RT[41] - g_RT[106] + g_RT[130])) * + (refCinv); + // reaction 1160: IC8KETAB => IC3H7CHO + OH + TC3H6CHO + k_f = 1e+16 * exp(-(19625.4499663841) * invT); + qf[1160] *= k_f; + qr[1160] *= k_f * exp(-(-g_RT[4] - g_RT[66] - g_RT[67] + g_RT[136])) * + ((refCinv * refCinv)); + // reaction 1161: IC8KETBA => CH2O + IC3H7COC3H6-T + OH + k_f = 1e+16 * exp(-(19625.4499663841) * invT); + qf[1161] *= k_f; + qr[1161] *= k_f * exp(-(-g_RT[4] - g_RT[10] + g_RT[137] - g_RT[140])) * + ((refCinv * refCinv)); + // reaction 1162: IC8KETBD => CH2O + OH + TC4H9COC2H4S + k_f = 1e+16 * exp(-(19625.4499663841) * invT); + qf[1162] *= k_f; + qr[1162] *= k_f * exp(-(-g_RT[4] - g_RT[10] + g_RT[138] - g_RT[141])) * + ((refCinv * refCinv)); + // reaction 1163: IC8KETDB => CH3CHCHO + OH + TC4H9CHO + k_f = 1e+16 * exp(-(19625.4499663841) * invT); + qf[1163] *= k_f; + qr[1163] *= k_f * exp(-(-g_RT[4] - g_RT[87] - g_RT[105] + g_RT[139])) * + ((refCinv * refCinv)); + // reaction 1164: IC3H7COC3H6-T => IC3H6CO + IC3H7 + k_f = 1.217e+17 * exp((-0.63) * logT - (21160.2607970885) * invT); + qf[1164] *= k_f; + qr[1164] *= k_f * exp(-(-g_RT[40] - g_RT[75] + g_RT[140])) * (refCinv); + // reaction 1165: IC3H6CO + IC3H7 => IC3H7COC3H6-T + k_f = 100000 * exp(-(5988.27832307616) * invT); + qf[1165] *= k_f; + qr[1165] *= k_f * exp(-(g_RT[40] + g_RT[75] - g_RT[140])) * (refC); + // reaction 1166: TC4H9COC2H4S => CH3CHCO + TC4H9 + k_f = 4.6e+20 * exp((-1.89) * logT - (19248.0374670305) * invT); + qf[1166] *= k_f; + qr[1166] *= k_f * exp(-(-g_RT[54] - g_RT[57] + g_RT[141])) * (refCinv); + // reaction 1167: CH3CHCO + TC4H9 => TC4H9COC2H4S + k_f = 100000 * exp(-(5334.09665753003) * invT); + qf[1167] *= k_f; + qr[1167] *= k_f * exp(-(g_RT[54] + g_RT[57] - g_RT[141])) * (refC); + // reaction 1168: H2O + IC4H6OH => IC4H7OH + OH + k_f = 5.875 * exp((1.927) * logT - (15217.2719739347) * invT); + qf[1168] *= k_f; + qr[1168] *= k_f * exp(-(-g_RT[4] + g_RT[5] - g_RT[70] + g_RT[71])); + // reaction 1169: IC4H7OH + OH => H2O + IC4H6OH + k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); + qf[1169] *= k_f; + qr[1169] *= k_f * exp(-(g_RT[4] - g_RT[5] + g_RT[70] - g_RT[71])); + // reaction 1170: CH4 + IC4H6OH => CH3 + IC4H7OH + k_f = 0.000357 * exp((3.087) * logT - (11508.5651469539) * invT); + qf[1170] *= k_f; + qr[1170] *= k_f * exp(-(g_RT[19] - g_RT[20] - g_RT[70] + g_RT[71])); + // reaction 1171: CH3 + IC4H7OH => CH4 + IC4H6OH + k_f = 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + qf[1171] *= k_f; + qr[1171] *= k_f * exp(-(-g_RT[19] + g_RT[20] + g_RT[70] - g_RT[71])); + // reaction 1172: C3H6 + IC4H6OH => C3H5-A + IC4H7OH + k_f = 0.0002508 * exp((3.168) * logT - (9379.95865059997) * invT); + qf[1172] *= k_f; + qr[1172] *= k_f * exp(-(g_RT[41] - g_RT[42] - g_RT[70] + g_RT[71])); + // reaction 1173: C3H5-A + IC4H7OH => C3H6 + IC4H6OH + k_f = 0.000575 * exp((3.15) * logT - (9390.02298391607) * invT); + qf[1173] *= k_f; + qr[1173] *= k_f * exp(-(-g_RT[41] + g_RT[42] + g_RT[70] - g_RT[71])); + // reaction 1174: CH3CHO + IC4H6OH => CH3CO + IC4H7OH + k_f = 1357 * exp((1.4) * logT - (9027.70698453667) * invT); + qf[1174] *= k_f; + qr[1174] *= k_f * exp(-(g_RT[28] - g_RT[29] - g_RT[70] + g_RT[71])); + // reaction 1175: CH3CO + IC4H7OH => CH3CHO + IC4H6OH + k_f = 5.3 * exp((2) * logT - (8172.23865266865) * invT); + qf[1175] *= k_f; + qr[1175] *= k_f * exp(-(-g_RT[28] + g_RT[29] + g_RT[70] - g_RT[71])); + // reaction 1176: C3H5-A + CH2O => C3H6 + HCO + k_f = 630 * exp((1.9) * logT - (9153.51115098785) * invT); + qf[1176] *= k_f; + qr[1176] *= k_f * exp(-(g_RT[10] - g_RT[11] - g_RT[41] + g_RT[42])); + // reaction 1177: C3H6 + HCO => C3H5-A + CH2O + k_f = 9.165 * exp((2.171) * logT - (8906.93498474354) * invT); + qf[1177] *= k_f; + qr[1177] *= k_f * exp(-(-g_RT[10] + g_RT[11] + g_RT[41] - g_RT[42])); +} - { - // reaction 5: H + H2O => H2 + OH - const amrex::Real k_f = - 2290 * exp((1.404) * logT - (9218.92931754246) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[5]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[4] += qdot; - wdot[5] -= qdot; - } +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) +{ + const amrex::Real invT = 1.0 / T; + const amrex::Real logT = log(T); - { - // reaction 6: H2O + O => 2 OH - const amrex::Real k_f = - 2.97 * exp((2.02) * logT - (6743.10332178324) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[5]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += 2.000000 * qdot; - wdot[5] -= qdot; - } + // reference concentration: P_atm / (RT) in inverse mol/m^3 + const amrex::Real refC = 101325 / 8.31446 * invT; + const amrex::Real refCinv = 1 / refC; - { - // reaction 7: 2 OH => H2O + O - const amrex::Real k_f = - 0.1454 * exp((2.107) * logT - (-1461.34119749691) * invT); - const amrex::Real qf = k_f * ((sc[4] * sc[4])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= 2.000000 * qdot; - wdot[5] += qdot; + for (int i = 0; i < 143; ++i) { + wdot[i] = 0.0; } - { - // reaction 17: H + HO2 => H2 + O2 - const amrex::Real k_f = 16600000 * exp(-(414.147315957284) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[6]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[3] += qdot; - wdot[6] -= qdot; + // compute the mixture concentration + amrex::Real mixture = 0.0; + for (int i = 0; i < 143; ++i) { + mixture += sc[i]; } - { - // reaction 18: H2 + O2 => H + HO2 - const amrex::Real k_f = - 3166000 * exp((0.348) * logT - (27933.55711882) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[3]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[3] -= qdot; - wdot[6] += qdot; - } + // compute the Gibbs free energy + amrex::Real g_RT[143]; + gibbs(g_RT, T); { - // reaction 19: H + HO2 => 2 OH - const amrex::Real k_f = 70790000 * exp(-(148.448916412392) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[6]); - const amrex::Real qr = 0.0; + // reaction 16: H + O2 (+M) <=> HO2 (+M) + const amrex::Real k_f = 1475000 * exp((0.6) * logT); + amrex::Real Corr = mixture + (0.3) * sc[1] + (13) * sc[5] + (0.9) * sc[8] + + (2.8) * sc[9] + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 34820 * exp(-0.411 * logT - -561.086582372262 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.5 * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + exp(-10000000000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[3]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[3] - g_RT[6])) * (refC) * (sc[6]); const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[4] += 2.000000 * qdot; - wdot[6] -= qdot; - } - - { - // reaction 20: 2 OH => H + HO2 - const amrex::Real k_f = - 20280 * exp((0.72) * logT - (18538.5019682459) * invT); - const amrex::Real qf = k_f * ((sc[4] * sc[4])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= 2.000000 * qdot; - wdot[6] += qdot; - } - - { - // reaction 21: HO2 + O => O2 + OH - const amrex::Real k_f = 32500000; - const amrex::Real qf = k_f * (sc[2] * sc[6]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[4] += qdot; - wdot[6] -= qdot; - } - - { - // reaction 22: O2 + OH => HO2 + O - const amrex::Real k_f = - 3217000 * exp((0.329) * logT - (26811.3839540755) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[4]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; wdot[3] -= qdot; - wdot[4] -= qdot; wdot[6] += qdot; } { - // reaction 23: HO2 + OH => H2O + O2 - const amrex::Real k_f = - 19730 * exp((0.962) * logT - (-165.25635305027) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[6]); - const amrex::Real qr = 0.0; + // reaction 29: H2O2 (+M) <=> 2 OH (+M) + const amrex::Real k_f = 295100000000000 * exp(-(24370.7831249226) * invT); + amrex::Real Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + + (2.8) * sc[9] + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 120200000000 * exp(-22896.3582941147 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.5 * exp(-T * 1e+30) + 0.5 * exp(-T * 1e-30) + exp(-10000000000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[7]); + const amrex::Real qr = Corr * k_f * exp(-(-2.000000 * g_RT[4] + g_RT[7])) * + (refCinv) * ((sc[4] * sc[4])); const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] -= qdot; + wdot[4] += 2.000000 * qdot; + wdot[7] -= qdot; } { - // reaction 24: H2O + O2 => HO2 + OH + // reaction 75: H + HCO (+M) <=> CH2O (+M) const amrex::Real k_f = - 39890 * exp((1.204) * logT - (34847.7541069768) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[5]); - const amrex::Real qr = 0.0; + 1090000 * exp((0.48) * logT - (-130.836333109227) * invT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 1350000000000 * exp(-2.57 * logT - 717.083748771726 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2176 * exp(-T * 0.003690036900369) + + 0.7824 * exp(-T * 0.000362976406533575) + exp(-6570 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[11]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[10] + g_RT[11])) * (refC) * (sc[10]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[6] += qdot; + wdot[0] -= qdot; + wdot[10] += qdot; + wdot[11] -= qdot; } { - // reaction 25: H2O2 + O2 => 2 HO2 - const amrex::Real k_f = - 11360000000 * exp((-0.347) * logT - (25024.9647904687) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[7]); - const amrex::Real qr = 0.0; + // reaction 76: CO + H2 (+M) <=> CH2O (+M) + const amrex::Real k_f = 43 * exp((1.5) * logT - (40056.0465980557) * invT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 5.07e+15 * exp(-3.42 * logT - 42445.3193272965 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.0679999999999999 * exp(-T * 0.0050761421319797) + + 0.932 * exp(-T * 0.000649350649350649) + exp(-10300 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[1] * sc[8]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[1] + g_RT[8] - g_RT[10])) * (refC) * (sc[10]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += 2.000000 * qdot; - wdot[7] -= qdot; + wdot[1] -= qdot; + wdot[8] -= qdot; + wdot[10] += qdot; } { - // reaction 26: 2 HO2 => H2O2 + O2 - const amrex::Real k_f = 103000000 * exp(-(5555.5119904841) * invT); - const amrex::Real qf = k_f * ((sc[6] * sc[6])); - const amrex::Real qr = 0.0; + // reaction 87: CH3O (+M) <=> CH2O + H (+M) + const amrex::Real k_f = 68000000000000 * exp(-(13169.1801441095) * invT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 1.867e+19 * exp(-3 * logT - 12231.6874957153 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.1 * exp(-T * 0.0004) + 0.9 * exp(-T * 0.000769230769230769) + + exp(-1e+99 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[16]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[0] - g_RT[10] + g_RT[16])) * + (refCinv) * (sc[0] * sc[10]); const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= 2.000000 * qdot; - wdot[7] += qdot; + wdot[0] += qdot; + wdot[10] += qdot; + wdot[16] -= qdot; } { - // reaction 27: H2O2 + O2 => 2 HO2 + // reaction 96: CH2O + H (+M) <=> CH2OH (+M) const amrex::Real k_f = - 21410000 * exp((-0.347) * logT - (18759.9173011999) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[7]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += 2.000000 * qdot; - wdot[7] -= qdot; - } - - { - // reaction 28: 2 HO2 => H2O2 + O2 - const amrex::Real k_f = 194000 * exp(-(-709.03228211885) * invT); - const amrex::Real qf = k_f * ((sc[6] * sc[6])); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= 2.000000 * qdot; - wdot[7] += qdot; - } - - { - // reaction 30: H + H2O2 => H2O + OH - const amrex::Real k_f = 24100000 * exp(-(1997.77016324474) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[7]); - const amrex::Real qr = 0.0; + 540000 * exp((0.454) * logT - (1811.57999689699) * invT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 1.27e+20 * exp(-4.82 * logT - 3286.00482770482 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.2813 * exp(-T * 0.00970873786407767) + + 0.7187 * exp(-T * 0.000774593338497289) + exp(-4160 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[10]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[10] - g_RT[15])) * (refC) * (sc[15]); const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[4] += qdot; - wdot[5] += qdot; - wdot[7] -= qdot; + wdot[10] -= qdot; + wdot[15] += qdot; } { - // reaction 31: H2O + OH => H + H2O2 + // reaction 111: CH3 + H (+M) <=> CH4 (+M) const amrex::Real k_f = - 126.5 * exp((1.31) * logT - (35934.702105115) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[5]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[5] -= qdot; - wdot[7] += qdot; - } - - { - // reaction 32: H + H2O2 => H2 + HO2 - const amrex::Real k_f = 21500 * exp((1) * logT - (3019.29999482832) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[7]); - const amrex::Real qr = 0.0; + 12700000000 * exp((-0.6) * logT - (192.731983003208) * invT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 2.477e+21 * exp(-4.76 * logT - 1229.86153122673 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.217 * exp(-T * 0.0135135135135135) + + 0.783 * exp(-T * 0.000340136054421769) + exp(-6960 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[20]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[19] + g_RT[20])) * (refC) * (sc[19]); const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; } { - // reaction 33: H2 + HO2 => H + H2O2 - const amrex::Real k_f = - 37.16 * exp((1.695) * logT - (11070.7666477038) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[6]); - const amrex::Real qr = 0.0; + // reaction 142: CH3 + O2 (+M) <=> CH3O2 (+M) + const amrex::Real k_f = 7812 * exp((0.9) * logT); + amrex::Real Corr = mixture; + const amrex::Real redP = Corr / k_f * 6850000000000 * exp(-3 * logT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4 * exp(-T * 0.001) + 0.6 * exp(-T * 0.0142857142857143) + + exp(-1700 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[3] * sc[20]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[3] - g_RT[18] + g_RT[20])) * (refC) * (sc[18]); const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[6] -= qdot; - wdot[7] += qdot; + wdot[3] -= qdot; + wdot[18] += qdot; + wdot[20] -= qdot; } { - // reaction 34: H2O2 + O => HO2 + OH - const amrex::Real k_f = 9.55 * exp((2) * logT - (1997.77016324474) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[7]); - const amrex::Real qr = 0.0; + // reaction 172: CH2 + H (+M) <=> CH3 (+M) + const amrex::Real k_f = 25000000000 * exp((-0.8) * logT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 3.2e+15 * exp(-3.14 * logT - 618.956498939805 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.32 * exp(-T * 0.0128205128205128) + + 0.68 * exp(-T * 0.00050125313283208) + exp(-5590 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[21]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[20] + g_RT[21])) * (refC) * (sc[20]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; + wdot[0] -= qdot; + wdot[20] += qdot; + wdot[21] -= qdot; } { - // reaction 35: HO2 + OH => H2O2 + O + // reaction 178: 2 CH3 (+M) <=> C2H6 (+M) const amrex::Real k_f = - 0.008568 * exp((2.676) * logT - (9339.7013173356) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[6]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[6] -= qdot; - wdot[7] += qdot; - } - - { - // reaction 36: H2O2 + OH => H2O + HO2 - const amrex::Real k_f = 2000000 * exp(-(214.974159631776) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[7]); - const amrex::Real qr = 0.0; + 92140000000 * exp((-1.17) * logT - (319.945156118641) * invT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 1.135e+24 * exp(-5.246 * logT - 857.984415197047 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.595 * exp(-T * 0.000892857142857143) + + 0.405 * exp(-T * 0.014367816091954) + exp(-10000000000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * ((sc[20] * sc[20])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[20] - g_RT[23])) * (refC) * (sc[23]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; + wdot[20] -= 2.000000 * qdot; + wdot[23] += qdot; } { - // reaction 37: H2O + HO2 => H2O2 + OH + // reaction 179: C2H5 + H (+M) <=> C2H6 (+M) const amrex::Real k_f = - 36650 * exp((0.589) * logT - (15760.7459730038) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[6]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[6] -= qdot; - wdot[7] += qdot; - } - - { - // reaction 38: H2O2 + OH => H2O + HO2 - const amrex::Real k_f = 1700000000000 * exp(-(14799.6021413168) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[7]); - const amrex::Real qr = 0.0; + 521000000000 * exp((-0.99) * logT - (795.082331971457) * invT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 1.99e+29 * exp(-7.08 * logT - 3364.00341090455 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.158 * exp(-T * 0.008) + 0.842 * exp(-T * 0.000450653447498873) + + exp(-6882 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[24]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[23] + g_RT[24])) * (refC) * (sc[23]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[6] += qdot; - wdot[7] -= qdot; + wdot[0] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; } { - // reaction 39: H2O + HO2 => H2O2 + OH + // reaction 196: C2H4 + H (+M) <=> C2H5 (+M) const amrex::Real k_f = - 31150000000 * exp((0.589) * logT - (30343.9649480246) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[6]); - const amrex::Real qr = 0.0; + 1081000 * exp((0.454) * logT - (916.860765096199) * invT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 1.2e+30 * exp(-7.62 * logT - 3507.4201606589 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.025 * exp(-T * 0.00476190476190476) + + 0.975 * exp(-T * 0.00101626016260163) + exp(-4374 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[25]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[24] + g_RT[25])) * (refC) * (sc[24]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[6] -= qdot; - wdot[7] += qdot; + wdot[0] -= qdot; + wdot[24] += qdot; + wdot[25] -= qdot; } { - // reaction 41: CO + O2 => CO2 + O - const amrex::Real k_f = 1050000 * exp(-(21406.8369633328) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[8]); - const amrex::Real qr = 0.0; + // reaction 256: CH2 + CO (+M) <=> CH2CO (+M) + const amrex::Real k_f = 810000; + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 2.69e+21 * exp(-5.11 * logT - 3570.32224388449 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.4093 * exp(-T * 0.00363636363636364) + + 0.5907 * exp(-T * 0.000815660685154976) + exp(-5185 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[8] * sc[21]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[8] + g_RT[21] - g_RT[30])) * (refC) * (sc[30]); const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; wdot[8] -= qdot; - wdot[9] += qdot; + wdot[21] -= qdot; + wdot[30] += qdot; } { - // reaction 42: CO2 + O => CO + O2 + // reaction 276: C2H3 + H (+M) <=> C2H4 (+M) const amrex::Real k_f = - 8035000000 * exp((-0.8) * logT - (25779.7897891758) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[9]); - const amrex::Real qr = 0.0; + 136000000 * exp((0.173) * logT - (332.122999431115) * invT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 1.4e+18 * exp(-3.86 * logT - 1670.67933047167 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.218 * exp(-T * 0.00481927710843374) + + 0.782 * exp(-T * 0.000375516334960571) + exp(-6095 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[26]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[25] + g_RT[26])) * (refC) * (sc[25]); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[8] += qdot; - wdot[9] -= qdot; + wdot[0] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; } { - // reaction 43: CO + OH => CO2 + H + // reaction 277: C2H4 (+M) <=> C2H2 + H2 (+M) const amrex::Real k_f = - 0.223 * exp((1.89) * logT - (-582.724899001865) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[8]); - const amrex::Real qr = 0.0; + 8000000000000 * exp((0.44) * logT - (44670.543423485) * invT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 1.58e+45 * exp(-9.3 * logT - 49214.5899157016 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.265 * exp(-T * 0.00555555555555556) + + 0.735 * exp(-T * 0.000966183574879227) + exp(-5417 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[25]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[1] + g_RT[25] - g_RT[27])) * + (refCinv) * (sc[1] * sc[27]); const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[8] -= qdot; - wdot[9] += qdot; + wdot[1] += qdot; + wdot[25] -= qdot; + wdot[27] += qdot; } { - // reaction 44: CO2 + H => CO + OH - const amrex::Real k_f = - 589600 * exp((0.699) * logT - (12208.0363124225) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[9]); - const amrex::Real qr = 0.0; + // reaction 292: C2H2 + H (+M) <=> C2H3 (+M) + const amrex::Real k_f = 5600000 * exp(-(1207.71999793133) * invT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[5] + (0.5) * sc[8] + sc[9] + + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 3.8e+28 * exp(-7.27 * logT - 3633.22432711008 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.249 * exp(-T * 0.0101522842639594) + + 0.751 * exp(-T * 0.000768049155145929) + exp(-4167 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[27]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[26] + g_RT[27])) * (refC) * (sc[26]); const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[4] += qdot; - wdot[8] += qdot; - wdot[9] -= qdot; + wdot[26] += qdot; + wdot[27] -= qdot; } { - // reaction 45: CO + HO2 => CO2 + OH - const amrex::Real k_f = 30100000 * exp(-(11573.9833135086) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[8]); - const amrex::Real qr = 0.0; + // reaction 313: CH3COCH3 (+M) <=> CH3 + CH3CO (+M) + const amrex::Real k_f = + 7.108e+21 * exp((-1.57) * logT - (42612.3872603437) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 7.013e+83 * exp(-20.38 * logT - 53919.6657409757 * invT); + const amrex::Real F = redP / (1.0 + redP); + const amrex::Real logPred = log10(redP); + const amrex::Real logFcent = log10( + 0.137 * exp(-T * 1e-10) + 0.863 * exp(-T * 0.00240153698366955) + + exp(-3290000000 * invT)); + const amrex::Real troe_c = -0.4 - 0.67 * logFcent; + const amrex::Real troe_n = 0.75 - 1.27 * logFcent; + const amrex::Real troe = + (troe_c + logPred) / (troe_n - 0.14 * (troe_c + logPred)); + const amrex::Real F_troe = exp(M_LN10 * logFcent / (1.0 + troe * troe)); + Corr = F * F_troe; + const amrex::Real qf = Corr * k_f * (sc[35]); + const amrex::Real qr = Corr * k_f * + exp(-(-g_RT[20] - g_RT[29] + g_RT[35])) * (refCinv) * + (sc[20] * sc[29]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[8] -= qdot; - wdot[9] += qdot; + wdot[20] += qdot; + wdot[29] += qdot; + wdot[35] -= qdot; } { - // reaction 46: CO2 + OH => CO + HO2 - const amrex::Real k_f = - 22800000000 * exp((-0.47) * logT - (42758.320093427) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[9]); - const amrex::Real qr = 0.0; + // reaction 40: CO + O (+M) <=> CO2 (+M) + const amrex::Real k_f = 18000 * exp(-(1199.66853127845) * invT); + amrex::Real Corr = mixture + sc[1] + (5) * sc[3] + (5) * sc[5] + + (0.5) * sc[8] + (2.5) * sc[9] + sc[19] + (2) * sc[23]; + const amrex::Real redP = + Corr / k_f * 1350000000000 * exp(-2.788 * logT - 2108.98104638758 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[2] * sc[8]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[2] + g_RT[8] - g_RT[9])) * (refC) * (sc[9]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[8] += qdot; - wdot[9] -= qdot; + wdot[2] -= qdot; + wdot[8] -= qdot; + wdot[9] += qdot; } { - // reaction 49: HCO + O2 => CO + HO2 - const amrex::Real k_f = 7580000 * exp(-(206.318832979935) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[11]); - const amrex::Real qr = 0.0; + // reaction 249: CH3CO (+M) <=> CH3 + CO (+M) + const amrex::Real k_f = 3000000000000 * exp(-(8413.78265225491) * invT); + amrex::Real Corr = mixture; + const amrex::Real redP = + Corr / k_f * 1200000000 * exp(-6299.26622254348 * invT); + Corr = redP / (1.0 + redP); + const amrex::Real qf = Corr * k_f * (sc[29]); + const amrex::Real qr = Corr * k_f * exp(-(-g_RT[8] - g_RT[20] + g_RT[29])) * + (refCinv) * (sc[8] * sc[20]); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; wdot[8] += qdot; - wdot[11] -= qdot; + wdot[20] += qdot; + wdot[29] -= qdot; } { - // reaction 50: CO + HO2 => HCO + O2 + // reaction 8: H2 + M => 2 H + M const amrex::Real k_f = - 1198000 * exp((0.309) * logT - (17084.2058040702) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[8]); - const amrex::Real qr = 0.0; + 45770000000000 * exp((-1.4) * logT - (52535.8199100127) * invT); + const amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + (2.8) * sc[9]; + const amrex::Real qf = Corr * k_f * (sc[1]); + const amrex::Real qr = + Corr * k_f * exp(-(-2.000000 * g_RT[0] + g_RT[1])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[8] -= qdot; - wdot[11] += qdot; + wdot[0] += 2.000000 * qdot; + wdot[1] -= qdot; } { - // reaction 51: H + HCO => CO + H2 - const amrex::Real k_f = 73400000; - const amrex::Real qf = k_f * (sc[0] * sc[11]); - const amrex::Real qr = 0.0; + // reaction 9: 2 H + M => H2 + M + const amrex::Real k_f = + 114500000 * exp((-1.676) * logT - (412.63766595987) * invT); + const amrex::Real Corr = + mixture + (1.5) * sc[1] + (11) * sc[5] + (0.9) * sc[8] + (2.8) * sc[9]; + const amrex::Real qf = Corr * k_f * ((sc[0] * sc[0])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[0] - g_RT[1])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; + wdot[0] -= 2.000000 * qdot; wdot[1] += qdot; - wdot[8] += qdot; - wdot[11] -= qdot; } { - // reaction 52: CO + H2 => H + HCO + // reaction 10: O2 + M => 2 O + M const amrex::Real k_f = - 2212000 * exp((0.656) * logT - (44398.8064239504) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[8]); - const amrex::Real qr = 0.0; + 442000000000 * exp((-0.634) * logT - (59832.4615641812) * invT); + const amrex::Real Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + + (0.9) * sc[8] + (2.8) * sc[9] + sc[19] + + (2) * sc[23]; + const amrex::Real qf = Corr * k_f * (sc[3]); + const amrex::Real qr = + Corr * k_f * exp(-(-2.000000 * g_RT[2] + g_RT[3])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[8] -= qdot; - wdot[11] += qdot; + wdot[2] += 2.000000 * qdot; + wdot[3] -= qdot; } { - // reaction 53: HCO + O => CO + OH - const amrex::Real k_f = 30200000; - const amrex::Real qf = k_f * (sc[2] * sc[11]); - const amrex::Real qr = 0.0; + // reaction 11: 2 O + M => O2 + M + const amrex::Real k_f = 6165 * exp((-0.5) * logT); + const amrex::Real Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + + (0.9) * sc[8] + (2.8) * sc[9] + sc[19] + + (2) * sc[23]; + const amrex::Real qf = Corr * k_f * ((sc[2] * sc[2])); + const amrex::Real qr = + Corr * k_f * exp(-(2.000000 * g_RT[2] - g_RT[3])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[8] += qdot; - wdot[11] -= qdot; + wdot[2] -= 2.000000 * qdot; + wdot[3] += qdot; } { - // reaction 54: CO + OH => HCO + O + // reaction 12: OH + M => H + O + M const amrex::Real k_f = - 472500 * exp((0.638) * logT - (43689.2709251658) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[8]); - const amrex::Real qr = 0.0; + 978000000000 * exp((-0.743) * logT - (51378.4215786619) * invT); + const amrex::Real Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + + (0.5) * sc[8] + sc[9] + sc[19] + (2) * sc[23]; + const amrex::Real qf = Corr * k_f * (sc[4]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] - g_RT[2] + g_RT[4])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; + wdot[0] += qdot; wdot[2] += qdot; wdot[4] -= qdot; - wdot[8] -= qdot; - wdot[11] += qdot; } { - // reaction 55: HCO + O => CO2 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[11]); - const amrex::Real qr = 0.0; + // reaction 13: H + O + M => OH + M + const amrex::Real k_f = 4714000 * exp((-1) * logT); + const amrex::Real Corr = mixture + (1.5) * sc[1] + (11) * sc[5] + + (0.5) * sc[8] + sc[9] + sc[19] + (2) * sc[23]; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[2]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[2] - g_RT[4])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[0] += qdot; + wdot[0] -= qdot; wdot[2] -= qdot; - wdot[9] += qdot; - wdot[11] -= qdot; + wdot[4] += qdot; } { - // reaction 56: CO2 + H => HCO + O + // reaction 14: H2O + M => H + OH + M const amrex::Real k_f = - 1241000000000 * exp((-0.553) * logT - (56460.9099032895) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[9]); - const amrex::Real qr = 0.0; + 1.907e+17 * exp((-1.83) * logT - (59631.1748978593) * invT); + const amrex::Real Corr = + mixture + (-0.27) * sc[1] + (11) * sc[5] + sc[19] + (2) * sc[23]; + const amrex::Real qf = Corr * k_f * (sc[5]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] - g_RT[4] + g_RT[5])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[9] -= qdot; - wdot[11] += qdot; + wdot[0] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; } { - // reaction 57: HCO + OH => CO + H2O - const amrex::Real k_f = 102000000; - const amrex::Real qf = k_f * (sc[4] * sc[11]); - const amrex::Real qr = 0.0; + // reaction 15: H + OH + M => H2O + M + const amrex::Real k_f = 45000000000 * exp((-2) * logT); + const amrex::Real Corr = + mixture + (-0.27) * sc[1] + (11) * sc[5] + sc[19] + (2) * sc[23]; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[4]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[4] - g_RT[5])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; wdot[4] -= qdot; wdot[5] += qdot; - wdot[8] += qdot; - wdot[11] -= qdot; } { - // reaction 58: CO + H2O => HCO + OH + // reaction 47: HCO + M => CO + H + M const amrex::Real k_f = - 32590000 * exp((0.551) * logT - (51881.6382444666) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[8]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[8] -= qdot; - wdot[11] += qdot; - } - - { - // reaction 59: CH3 + HCO => CH4 + CO - const amrex::Real k_f = 26500000; - const amrex::Real qf = k_f * (sc[11] * sc[20]); - const amrex::Real qr = 0.0; + 475000 * exp((0.66) * logT - (7482.83182051618) * invT); + const amrex::Real Corr = mixture + sc[1] + (11) * sc[5] + (0.5) * sc[8] + + sc[9] + sc[19] + (2) * sc[23]; + const amrex::Real qf = Corr * k_f * (sc[11]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] - g_RT[8] + g_RT[11])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; + wdot[0] += qdot; wdot[8] += qdot; wdot[11] -= qdot; - wdot[19] += qdot; - wdot[20] -= qdot; } { - // reaction 60: CH4 + CO => CH3 + HCO + // reaction 48: CO + H + M => HCO + M const amrex::Real k_f = - 728600000 * exp((0.211) * logT - (45173.7600892897) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[19]); - const amrex::Real qr = 0.0; + 0.03582 * exp((1.041) * logT - (-230.120981272498) * invT); + const amrex::Real Corr = mixture + sc[1] + (11) * sc[5] + (0.5) * sc[8] + + sc[9] + sc[19] + (2) * sc[23]; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[8]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[8] - g_RT[11])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; wdot[8] -= qdot; wdot[11] += qdot; - wdot[19] -= qdot; - wdot[20] += qdot; } { - // reaction 61: HCO + HO2 => CH2O + O2 + // reaction 70: OCHO + M => CO2 + H + M const amrex::Real k_f = - 249900000 * exp((-0.061) * logT - (7004.7759880017) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[11]); - const amrex::Real qr = 0.0; + 531800000 * exp((-0.353) * logT - (8846.54898484697) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[14]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] - g_RT[9] + g_RT[14])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[10] += qdot; - wdot[11] -= qdot; + wdot[0] += qdot; + wdot[9] += qdot; + wdot[14] -= qdot; } { - // reaction 62: CH2O + O2 => HCO + HO2 - const amrex::Real k_f = 8070000000 * exp(-(26881.8342872881) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[10]); - const amrex::Real qr = 0.0; + // reaction 71: CO2 + H + M => OCHO + M + const amrex::Real k_f = 75 * exp(-(14593.2833083369) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[9]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] + g_RT[9] - g_RT[14])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[10] -= qdot; - wdot[11] += qdot; + wdot[0] -= qdot; + wdot[9] -= qdot; + wdot[14] += qdot; } { - // reaction 63: HCO + HO2 => CO2 + H + OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[6] * sc[11]); - const amrex::Real qr = 0.0; + // reaction 469: C3H4-A + M => C3H3 + H + M + const amrex::Real k_f = 114300000000 * exp(-(35225.1666063304) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[46]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] + g_RT[46] - g_RT[47])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[9] += qdot; - wdot[11] -= qdot; + wdot[46] -= qdot; + wdot[47] += qdot; } { - // reaction 64: O2CHO => HCO + O2 + // reaction 470: C3H3 + H + M => C3H4-A + M const amrex::Real k_f = - 9.959e+15 * exp((-1.126) * logT - (20631.8832979935) * invT); - const amrex::Real qf = k_f * (sc[13]); - const amrex::Real qr = 0.0; + 1798 * exp((-0.38) * logT - (5339.12882418808) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[47]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[46] + g_RT[47])) * (refC) * (0.0); const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] += qdot; - wdot[13] -= qdot; + wdot[0] -= qdot; + wdot[46] += qdot; + wdot[47] -= qdot; } { - // reaction 65: HCO + O2 => O2CHO - const amrex::Real k_f = 120000 * exp(-(-553.538332385192) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[11]); - const amrex::Real qr = 0.0; + // reaction 491: C3H4-P + M => C3H3 + H + M + const amrex::Real k_f = 114300000000 * exp(-(35225.1666063304) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[45]); + const amrex::Real qr = + Corr * k_f * exp(-(-g_RT[0] + g_RT[45] - g_RT[47])) * (refCinv) * (0.0); const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] -= qdot; - wdot[13] += qdot; + wdot[0] += qdot; + wdot[45] -= qdot; + wdot[47] += qdot; } { - // reaction 66: CH2O + O2CHO => HCO + HO2CHO - const amrex::Real k_f = 1990000 * exp(-(5867.50632328303) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[13]); + // reaction 492: C3H3 + H + M => C3H4-P + M + const amrex::Real k_f = + 0.6708 * exp((0.61) * logT - (3230.6509944663) * invT); + const amrex::Real Corr = mixture; + const amrex::Real qf = Corr * k_f * (sc[0] * sc[47]); + const amrex::Real qr = + Corr * k_f * exp(-(g_RT[0] - g_RT[45] + g_RT[47])) * (refC) * (0.0); + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[45] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 0: H + O2 => O + OH + const amrex::Real k_f = + 3547000000 * exp((-0.406) * logT - (8353.39665235835) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[3]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[11] += qdot; - wdot[12] += qdot; - wdot[13] -= qdot; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; } { - // reaction 67: HCO + HO2CHO => CH2O + O2CHO + // reaction 1: O + OH => H + O2 const amrex::Real k_f = - 390800000 * exp((-0.909) * logT - (5942.98882315374) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[12]); + 10270000 * exp((-0.015) * logT - (-66.9278165520277) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[4]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[12] -= qdot; - wdot[13] += qdot; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[4] -= qdot; } { - // reaction 68: HO2CHO => OCHO + OH - const amrex::Real k_f = 501000000000000 * exp(-(20204.1491320595) * invT); - const amrex::Real qf = k_f * (sc[12]); + // reaction 2: H2 + O => H + OH + const amrex::Real k_f = + 0.0508 * exp((2.67) * logT - (3166.2392612433) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[2]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[2] -= qdot; wdot[4] += qdot; - wdot[12] -= qdot; - wdot[14] += qdot; } { - // reaction 69: OCHO + OH => HO2CHO + // reaction 3: H + OH => H2 + O const amrex::Real k_f = - 385.6 * exp((1.532) * logT - (-3206.49659450767) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[14]); + 0.02637 * exp((2.651) * logT - (2455.69732912703) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[4]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[2] += qdot; wdot[4] -= qdot; - wdot[12] += qdot; - wdot[14] -= qdot; } { - // reaction 72: CH2O + CO => 2 HCO + // reaction 4: H2 + OH => H + H2O const amrex::Real k_f = - 91860000 * exp((0.37) * logT - (36754.9452703767) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[10]); + 216 * exp((1.51) * logT - (1726.03316371019) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[4]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[10] -= qdot; - wdot[11] += 2.000000 * qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; } { - // reaction 73: 2 HCO => CH2O + CO - const amrex::Real k_f = 18000000; - const amrex::Real qf = k_f * ((sc[11] * sc[11])); + // reaction 5: H + H2O => H2 + OH + const amrex::Real k_f = + 2290 * exp((1.404) * logT - (9218.92931754246) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[5]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[10] += qdot; - wdot[11] -= 2.000000 * qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; } { - // reaction 74: 2 HCO => 2 CO + H2 - const amrex::Real k_f = 3000000; - const amrex::Real qf = k_f * ((sc[11] * sc[11])); + // reaction 6: H2O + O => 2 OH + const amrex::Real k_f = + 2.97 * exp((2.02) * logT - (6743.10332178324) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[5]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[8] += 2.000000 * qdot; - wdot[11] -= 2.000000 * qdot; + wdot[2] -= qdot; + wdot[4] += 2.000000 * qdot; + wdot[5] -= qdot; } { - // reaction 77: CH2O + OH => H2O + HCO + // reaction 7: 2 OH => H2O + O const amrex::Real k_f = - 78.2 * exp((1.63) * logT - (-530.893582423979) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[10]); + 0.1454 * exp((2.107) * logT - (-1461.34119749691) * invT); + const amrex::Real qf = k_f * ((sc[4] * sc[4])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; + wdot[2] += qdot; + wdot[4] -= 2.000000 * qdot; wdot[5] += qdot; - wdot[10] -= qdot; - wdot[11] += qdot; } { - // reaction 78: H2O + HCO => CH2O + OH - const amrex::Real k_f = - 4.896 * exp((1.811) * logT - (14608.379808311) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[11]); + // reaction 17: H + HO2 => H2 + O2 + const amrex::Real k_f = 16600000 * exp(-(414.147315957284) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[10] += qdot; - wdot[11] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; } { - // reaction 79: CH2O + H => H2 + HCO + // reaction 18: H2 + O2 => H + HO2 const amrex::Real k_f = - 57.4 * exp((1.9) * logT - (1378.81366430493) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[10]); + 3166000 * exp((0.348) * logT - (27933.55711882) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[3]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + } + + { + // reaction 19: H + HO2 => 2 OH + const amrex::Real k_f = 70790000 * exp(-(148.448916412392) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[10] -= qdot; - wdot[11] += qdot; + wdot[4] += 2.000000 * qdot; + wdot[6] -= qdot; } { - // reaction 80: H2 + HCO => CH2O + H + // reaction 20: 2 OH => H + HO2 const amrex::Real k_f = - 0.339 * exp((2.187) * logT - (9022.67481787862) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[11]); + 20280 * exp((0.72) * logT - (18538.5019682459) * invT); + const amrex::Real qf = k_f * ((sc[4] * sc[4])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[1] -= qdot; - wdot[10] += qdot; - wdot[11] -= qdot; + wdot[4] -= 2.000000 * qdot; + wdot[6] += qdot; } { - // reaction 81: CH2O + O => HCO + OH - const amrex::Real k_f = - 6260 * exp((1.15) * logT - (1137.26966471867) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[10]); + // reaction 21: HO2 + O => O2 + OH + const amrex::Real k_f = 32500000; + const amrex::Real qf = k_f * (sc[2] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] -= qdot; + wdot[3] += qdot; wdot[4] += qdot; - wdot[10] -= qdot; - wdot[11] += qdot; + wdot[6] -= qdot; } { - // reaction 82: HCO + OH => CH2O + O + // reaction 22: O2 + OH => HO2 + O const amrex::Real k_f = - 19.19 * exp((1.418) * logT - (8071.5953195077) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[11]); + 3217000 * exp((0.329) * logT - (26811.3839540755) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[4]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; + wdot[3] -= qdot; wdot[4] -= qdot; - wdot[10] += qdot; - wdot[11] -= qdot; + wdot[6] += qdot; } { - // reaction 83: CH2O + CH3 => CH4 + HCO + // reaction 23: HO2 + OH => H2O + O2 const amrex::Real k_f = - 3.83e-05 * exp((3.36) * logT - (2169.87026294995) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[20]); + 19730 * exp((0.962) * logT - (-165.25635305027) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[11] += qdot; - wdot[19] += qdot; - wdot[20] -= qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[6] -= qdot; } { - // reaction 84: CH4 + HCO => CH2O + CH3 + // reaction 24: H2O + O2 => HO2 + OH const amrex::Real k_f = - 0.0002063 * exp((3.201) * logT - (10587.6786485313) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[19]); + 39890 * exp((1.204) * logT - (34847.7541069768) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[5]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[19] -= qdot; - wdot[20] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[6] += qdot; } { - // reaction 85: CH2O + HO2 => H2O2 + HCO + // reaction 25: H2O2 + O2 => 2 HO2 const amrex::Real k_f = - 7.1e-09 * exp((4.517) * logT - (3311.16566099506) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[10]); + 11360000000 * exp((-0.347) * logT - (25024.9647904687) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[10] -= qdot; - wdot[11] += qdot; + wdot[3] -= qdot; + wdot[6] += 2.000000 * qdot; + wdot[7] -= qdot; } { - // reaction 86: H2O2 + HCO => CH2O + HO2 - const amrex::Real k_f = - 2.426e-08 * exp((4.108) * logT - (2903.05694502743) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[11]); + // reaction 26: 2 HO2 => H2O2 + O2 + const amrex::Real k_f = 103000000 * exp(-(5555.5119904841) * invT); + const amrex::Real qf = k_f * ((sc[6] * sc[6])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[10] += qdot; - wdot[11] -= qdot; + wdot[3] += qdot; + wdot[6] -= 2.000000 * qdot; + wdot[7] += qdot; } { - // reaction 88: CH3O + O2 => CH2O + HO2 + // reaction 27: H2O2 + O2 => 2 HO2 const amrex::Real k_f = - 4.38e-25 * exp((9.5) * logT - (-2768.19487859176) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[16]); + 21410000 * exp((-0.347) * logT - (18759.9173011999) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[6] += qdot; - wdot[10] += qdot; - wdot[16] -= qdot; + wdot[6] += 2.000000 * qdot; + wdot[7] -= qdot; } { - // reaction 89: CH2O + HO2 => CH3O + O2 - const amrex::Real k_f = - 1.416e-26 * exp((9.816) * logT - (10607.8073151635) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[10]); + // reaction 28: 2 HO2 => H2O2 + O2 + const amrex::Real k_f = 194000 * exp(-(-709.03228211885) * invT); + const amrex::Real qf = k_f * ((sc[6] * sc[6])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[6] -= qdot; - wdot[10] -= qdot; - wdot[16] += qdot; + wdot[6] -= 2.000000 * qdot; + wdot[7] += qdot; } { - // reaction 90: CH3 + CH3O => CH2O + CH4 - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[16] * sc[20]); + // reaction 30: H + H2O2 => H2O + OH + const amrex::Real k_f = 24100000 * exp(-(1997.77016324474) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[16] -= qdot; - wdot[19] += qdot; - wdot[20] -= qdot; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[5] += qdot; + wdot[7] -= qdot; } { - // reaction 91: CH2O + CH4 => CH3 + CH3O + // reaction 31: H2O + OH => H + H2O2 const amrex::Real k_f = - 67490000 * exp((0.218) * logT - (41671.3720952888) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[19]); + 126.5 * exp((1.31) * logT - (35934.702105115) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[5]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[16] += qdot; - wdot[19] -= qdot; - wdot[20] += qdot; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[5] -= qdot; + wdot[7] += qdot; } { - // reaction 92: CH3O + H => CH2O + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[0] * sc[16]); + // reaction 32: H + H2O2 => H2 + HO2 + const amrex::Real k_f = 21500 * exp((1) * logT - (3019.29999482832) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; wdot[1] += qdot; - wdot[10] += qdot; - wdot[16] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; } { - // reaction 93: CH2O + H2 => CH3O + H + // reaction 33: H2 + HO2 => H + H2O2 const amrex::Real k_f = - 123300 * exp((0.664) * logT - (40896.4184299496) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[10]); + 37.16 * exp((1.695) * logT - (11070.7666477038) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[10] -= qdot; - wdot[16] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; } { - // reaction 94: CH3O + HO2 => CH2O + H2O2 - const amrex::Real k_f = 301000; - const amrex::Real qf = k_f * (sc[6] * sc[16]); + // reaction 34: H2O2 + O => HO2 + OH + const amrex::Real k_f = 9.55 * exp((2) * logT - (1997.77016324474) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + } + + { + // reaction 35: HO2 + OH => H2O2 + O + const amrex::Real k_f = + 0.008568 * exp((2.676) * logT - (9339.7013173356) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[6]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[4] -= qdot; wdot[6] -= qdot; wdot[7] += qdot; - wdot[10] += qdot; - wdot[16] -= qdot; } { - // reaction 95: CH2O + H2O2 => CH3O + HO2 - const amrex::Real k_f = - 1074000 * exp((-0.031) * logT - (32844.9517770741) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[10]); + // reaction 36: H2O2 + OH => H2O + HO2 + const amrex::Real k_f = 2000000 * exp(-(214.974159631776) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[7]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; wdot[6] += qdot; wdot[7] -= qdot; - wdot[10] -= qdot; - wdot[16] += qdot; } { - // reaction 97: CH2OH + O2 => CH2O + HO2 - const amrex::Real k_f = 1510000000 * exp((-1) * logT); - const amrex::Real qf = k_f * (sc[3] * sc[15]); + // reaction 37: H2O + HO2 => H2O2 + OH + const amrex::Real k_f = + 36650 * exp((0.589) * logT - (15760.7459730038) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + } + + { + // reaction 38: H2O2 + OH => H2O + HO2 + const amrex::Real k_f = 1700000000000 * exp(-(14799.6021413168) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[7]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; wdot[6] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; + wdot[7] -= qdot; } { - // reaction 98: CH2O + HO2 => CH2OH + O2 + // reaction 39: H2O + HO2 => H2O2 + OH const amrex::Real k_f = - 197500000 * exp((-0.58) * logT - (10094.5263160427) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[10]); + 31150000000 * exp((0.589) * logT - (30343.9649480246) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[6]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; wdot[6] -= qdot; - wdot[10] -= qdot; - wdot[15] += qdot; + wdot[7] += qdot; } { - // reaction 99: CH2OH + O2 => CH2O + HO2 - const amrex::Real k_f = 241000000 * exp(-(2524.63801234228) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[15]); + // reaction 41: CO + O2 => CO2 + O + const amrex::Real k_f = 1050000 * exp(-(21406.8369633328) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[8]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[3] -= qdot; - wdot[6] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; + wdot[8] -= qdot; + wdot[9] += qdot; } { - // reaction 100: CH2O + HO2 => CH2OH + O2 + // reaction 42: CO2 + O => CO + O2 const amrex::Real k_f = - 31520000 * exp((0.42) * logT - (12620.6739783824) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[10]); + 8035000000 * exp((-0.8) * logT - (25779.7897891758) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; wdot[3] += qdot; - wdot[6] -= qdot; - wdot[10] -= qdot; - wdot[15] += qdot; + wdot[8] += qdot; + wdot[9] -= qdot; } { - // reaction 101: CH2OH + H => CH2O + H2 - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[0] * sc[15]); + // reaction 43: CO + OH => CO2 + H + const amrex::Real k_f = + 0.223 * exp((1.89) * logT - (-582.724899001865) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[8]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; + wdot[0] += qdot; + wdot[4] -= qdot; + wdot[8] -= qdot; + wdot[9] += qdot; } { - // reaction 102: CH2O + H2 => CH2OH + H + // reaction 44: CO2 + H => CO + OH const amrex::Real k_f = - 149700 * exp((0.768) * logT - (37615.4457689028) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[10]); + 589600 * exp((0.699) * logT - (12208.0363124225) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[10] -= qdot; - wdot[15] += qdot; + wdot[0] -= qdot; + wdot[4] += qdot; + wdot[8] += qdot; + wdot[9] -= qdot; } { - // reaction 103: CH2OH + HO2 => CH2O + H2O2 - const amrex::Real k_f = 12000000; - const amrex::Real qf = k_f * (sc[6] * sc[15]); + // reaction 45: CO + HO2 => CO2 + OH + const amrex::Real k_f = 30100000 * exp(-(11573.9833135086) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[8]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[4] += qdot; wdot[6] -= qdot; - wdot[7] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; + wdot[8] -= qdot; + wdot[9] += qdot; } { - // reaction 104: CH2O + H2O2 => CH2OH + HO2 + // reaction 46: CO2 + OH => CO + HO2 const amrex::Real k_f = - 173200000 * exp((0.073) * logT - (29563.9791160273) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[10]); + 22800000000 * exp((-0.47) * logT - (42758.320093427) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; wdot[6] += qdot; - wdot[7] -= qdot; - wdot[10] -= qdot; - wdot[15] += qdot; + wdot[8] += qdot; + wdot[9] -= qdot; } { - // reaction 105: CH2OH + HCO => 2 CH2O - const amrex::Real k_f = 180000000; - const amrex::Real qf = k_f * (sc[11] * sc[15]); + // reaction 49: HCO + O2 => CO + HO2 + const amrex::Real k_f = 7580000 * exp(-(206.318832979935) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] += 2.000000 * qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[8] += qdot; wdot[11] -= qdot; - wdot[15] -= qdot; } { - // reaction 106: 2 CH2O => CH2OH + HCO + // reaction 50: CO + HO2 => HCO + O2 const amrex::Real k_f = - 760200000 * exp((0.481) * logT - (29971.5846153291) * invT); - const amrex::Real qf = k_f * ((sc[10] * sc[10])); + 1198000 * exp((0.309) * logT - (17084.2058040702) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[8]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= 2.000000 * qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[8] -= qdot; wdot[11] += qdot; - wdot[15] += qdot; } { - // reaction 107: CH2OH + OH => CH2O + H2O - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[4] * sc[15]); + // reaction 51: H + HCO => CO + H2 + const amrex::Real k_f = 73400000; + const amrex::Real qf = k_f * (sc[0] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[8] += qdot; + wdot[11] -= qdot; } { - // reaction 108: CH2O + H2O => CH2OH + OH + // reaction 52: CO + H2 => H + HCO const amrex::Real k_f = - 6347000 * exp((0.662) * logT - (45108.3419227351) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[10]); + 2212000 * exp((0.656) * logT - (44398.8064239504) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[8]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[10] -= qdot; - wdot[15] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[8] -= qdot; + wdot[11] += qdot; } { - // reaction 109: CH2OH + O => CH2O + OH - const amrex::Real k_f = 42000000; - const amrex::Real qf = k_f * (sc[2] * sc[15]); + // reaction 53: HCO + O => CO + OH + const amrex::Real k_f = 30200000; + const amrex::Real qf = k_f * (sc[2] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] -= qdot; wdot[4] += qdot; - wdot[10] += qdot; - wdot[15] -= qdot; + wdot[8] += qdot; + wdot[11] -= qdot; } { - // reaction 110: CH2O + OH => CH2OH + O + // reaction 54: CO + OH => HCO + O const amrex::Real k_f = - 543800 * exp((0.749) * logT - (36905.9102701181) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[10]); + 472500 * exp((0.638) * logT - (43689.2709251658) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[8]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; wdot[4] -= qdot; - wdot[10] -= qdot; - wdot[15] += qdot; + wdot[8] -= qdot; + wdot[11] += qdot; } { - // reaction 112: CH4 + H => CH3 + H2 - const amrex::Real k_f = - 0.614 * exp((2.5) * logT - (4824.33817506985) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[19]); + // reaction 55: HCO + O => CO2 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[19] -= qdot; - wdot[20] += qdot; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[11] -= qdot; } { - // reaction 113: CH3 + H2 => CH4 + H + // reaction 56: CO2 + H => HCO + O const amrex::Real k_f = - 0.000673 * exp((2.946) * logT - (4049.38450973058) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[20]); + 1241000000000 * exp((-0.553) * logT - (56460.9099032895) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[9]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[19] += qdot; - wdot[20] -= qdot; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[9] -= qdot; + wdot[11] += qdot; } { - // reaction 114: CH4 + OH => CH3 + H2O - const amrex::Real k_f = - 0.0583 * exp((2.6) * logT - (1102.04449811234) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[19]); + // reaction 57: HCO + OH => CO + H2O + const amrex::Real k_f = 102000000; + const amrex::Real qf = k_f * (sc[4] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[5] += qdot; - wdot[19] -= qdot; - wdot[20] += qdot; + wdot[8] += qdot; + wdot[11] -= qdot; } { - // reaction 115: CH3 + H2O => CH4 + OH + // reaction 58: CO + H2O => HCO + OH const amrex::Real k_f = - 0.0006776 * exp((2.94) * logT - (7819.98698660534) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[20]); + 32590000 * exp((0.551) * logT - (51881.6382444666) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[8]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; wdot[5] -= qdot; - wdot[19] += qdot; - wdot[20] -= qdot; + wdot[8] -= qdot; + wdot[11] += qdot; } { - // reaction 116: CH4 + O => CH3 + OH - const amrex::Real k_f = - 1020 * exp((1.5) * logT - (4327.66332592059) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[19]); + // reaction 59: CH3 + HCO => CH4 + CO + const amrex::Real k_f = 26500000; + const amrex::Real qf = k_f * (sc[11] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[19] -= qdot; - wdot[20] += qdot; + wdot[8] += qdot; + wdot[11] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; } { - // reaction 117: CH3 + OH => CH4 + O + // reaction 60: CH4 + CO => CH3 + HCO const amrex::Real k_f = - 0.5804 * exp((1.927) * logT - (2842.16772846506) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); + 728600000 * exp((0.211) * logT - (45173.7600892897) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[19] += qdot; - wdot[20] -= qdot; + wdot[8] -= qdot; + wdot[11] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; } { - // reaction 118: CH4 + HO2 => CH3 + H2O2 + // reaction 61: HCO + HO2 => CH2O + O2 const amrex::Real k_f = - 1.13e-05 * exp((3.74) * logT - (10572.5821485572) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[19]); + 249900000 * exp((-0.061) * logT - (7004.7759880017) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] += qdot; wdot[6] -= qdot; - wdot[7] += qdot; - wdot[19] -= qdot; - wdot[20] += qdot; + wdot[10] += qdot; + wdot[11] -= qdot; } { - // reaction 119: CH3 + H2O2 => CH4 + HO2 - const amrex::Real k_f = - 7.166e-06 * exp((3.491) * logT - (1745.15539701077) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[20]); + // reaction 62: CH2O + O2 => HCO + HO2 + const amrex::Real k_f = 8070000000 * exp(-(26881.8342872881) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[6] += qdot; - wdot[7] -= qdot; - wdot[19] += qdot; - wdot[20] -= qdot; + wdot[10] -= qdot; + wdot[11] += qdot; } { - // reaction 120: CH2 + CH4 => 2 CH3 - const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[21]); + // reaction 63: HCO + HO2 => CO2 + H + OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[6] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += 2.000000 * qdot; - wdot[21] -= qdot; + wdot[0] += qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[9] += qdot; + wdot[11] -= qdot; } { - // reaction 121: 2 CH3 => CH2 + CH4 + // reaction 64: O2CHO => HCO + O2 const amrex::Real k_f = - 1.736 * exp((1.868) * logT - (6531.75232214526) * invT); - const amrex::Real qf = k_f * ((sc[20] * sc[20])); + 9.959e+15 * exp((-1.126) * logT - (20631.8832979935) * invT); + const amrex::Real qf = k_f * (sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= 2.000000 * qdot; - wdot[21] += qdot; + wdot[3] += qdot; + wdot[11] += qdot; + wdot[13] -= qdot; } { - // reaction 122: CH3 + OH => CH2O + H2 - const amrex::Real k_f = - 8000 * exp((0.5) * logT - (-883.145248487283) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); + // reaction 65: HCO + O2 => O2CHO + const amrex::Real k_f = 120000 * exp(-(-553.538332385192) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[10] += qdot; - wdot[20] -= qdot; + wdot[3] -= qdot; + wdot[11] -= qdot; + wdot[13] += qdot; } { - // reaction 123: CH2O + H2 => CH3 + OH - const amrex::Real k_f = - 1066000 * exp((0.322) * logT - (34324.4087745399) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[10]); + // reaction 66: CH2O + O2CHO => HCO + HO2CHO + const amrex::Real k_f = 1990000 * exp(-(5867.50632328303) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[13]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[4] += qdot; wdot[10] -= qdot; - wdot[20] += qdot; + wdot[11] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; } { - // reaction 124: CH3 + OH => CH2(S) + H2O + // reaction 67: HCO + HO2CHO => CH2O + O2CHO const amrex::Real k_f = - 450800000000 * exp((-1.34) * logT - (713.058015445288) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); + 390800000 * exp((-0.909) * logT - (5942.98882315374) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[12]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[20] -= qdot; - wdot[22] += qdot; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[12] -= qdot; + wdot[13] += qdot; } { - // reaction 125: CH2(S) + H2O => CH3 + OH - const amrex::Real k_f = - 16540000000 * exp((-0.855) * logT - (522.842115771104) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[22]); + // reaction 68: HO2CHO => OCHO + OH + const amrex::Real k_f = 501000000000000 * exp(-(20204.1491320595) * invT); + const amrex::Real qf = k_f * (sc[12]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[20] += qdot; - wdot[22] -= qdot; + wdot[12] -= qdot; + wdot[14] += qdot; } { - // reaction 126: CH3 + OH => CH3O + H + // reaction 69: OCHO + OH => HO2CHO const amrex::Real k_f = - 69.43 * exp((1.343) * logT - (5636.02665701286) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); + 385.6 * exp((1.532) * logT - (-3206.49659450767) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[14]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; wdot[4] -= qdot; - wdot[16] += qdot; - wdot[20] -= qdot; + wdot[12] += qdot; + wdot[14] -= qdot; } { - // reaction 127: CH3O + H => CH3 + OH + // reaction 72: CH2O + CO => 2 HCO const amrex::Real k_f = - 1500000 * exp((0.5) * logT - (-55.3538332385192) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[16]); + 91860000 * exp((0.37) * logT - (36754.9452703767) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[16] -= qdot; - wdot[20] += qdot; + wdot[8] -= qdot; + wdot[10] -= qdot; + wdot[11] += 2.000000 * qdot; } { - // reaction 128: CH3 + OH => CH2OH + H - const amrex::Real k_f = - 30.9 * exp((1.596) * logT - (2267.49429611607) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); + // reaction 73: 2 HCO => CH2O + CO + const amrex::Real k_f = 18000000; + const amrex::Real qf = k_f * ((sc[11] * sc[11])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[15] += qdot; - wdot[20] -= qdot; + wdot[8] += qdot; + wdot[10] += qdot; + wdot[11] -= 2.000000 * qdot; } { - // reaction 129: CH2OH + H => CH3 + OH - const amrex::Real k_f = - 165000 * exp((0.65) * logT - (-142.91353308854) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[15]); + // reaction 74: 2 HCO => 2 CO + H2 + const amrex::Real k_f = 3000000; + const amrex::Real qf = k_f * ((sc[11] * sc[11])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[15] -= qdot; - wdot[20] += qdot; + wdot[1] += qdot; + wdot[8] += 2.000000 * qdot; + wdot[11] -= 2.000000 * qdot; } { - // reaction 130: CH3 + OH => CH2 + H2O - const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[20]); + // reaction 77: CH2O + OH => H2O + HCO + const amrex::Real k_f = + 78.2 * exp((1.63) * logT - (-530.893582423979) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[5] += qdot; - wdot[20] -= qdot; - wdot[21] += qdot; + wdot[10] -= qdot; + wdot[11] += qdot; } { - // reaction 131: CH2 + H2O => CH3 + OH + // reaction 78: H2O + HCO => CH2O + OH const amrex::Real k_f = - 0.9224 * exp((2.072) * logT - (7075.22632121436) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[21]); + 4.896 * exp((1.811) * logT - (14608.379808311) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; wdot[5] -= qdot; - wdot[20] += qdot; - wdot[21] -= qdot; + wdot[10] += qdot; + wdot[11] -= qdot; } { - // reaction 132: CH3 + HO2 => CH3O + OH + // reaction 79: CH2O + H => H2 + HCO const amrex::Real k_f = - 1000000 * exp((0.269) * logT - (-345.961457740745) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[20]); + 57.4 * exp((1.9) * logT - (1378.81366430493) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[16] += qdot; - wdot[20] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[10] -= qdot; + wdot[11] += qdot; } { - // reaction 133: CH3O + OH => CH3 + HO2 + // reaction 80: H2 + HCO => CH2O + H const amrex::Real k_f = - 6190000 * exp((0.147) * logT - (12353.9691455059) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[16]); + 0.339 * exp((2.187) * logT - (9022.67481787862) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[16] -= qdot; - wdot[20] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[10] += qdot; + wdot[11] -= qdot; } { - // reaction 134: CH3 + HO2 => CH4 + O2 + // reaction 81: CH2O + O => HCO + OH const amrex::Real k_f = - 0.116 * exp((2.23) * logT - (-1520.72076406186) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[20]); + 6260 * exp((1.15) * logT - (1137.26966471867) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[19] += qdot; - wdot[20] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[11] += qdot; } { - // reaction 135: CH4 + O2 => CH3 + HO2 + // reaction 82: HCO + OH => CH2O + O const amrex::Real k_f = - 20.18 * exp((2.132) * logT - (26776.1587874691) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[19]); + 19.19 * exp((1.418) * logT - (8071.5953195077) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[19] -= qdot; - wdot[20] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[10] += qdot; + wdot[11] -= qdot; } { - // reaction 136: CH3 + O => CH2O + H + // reaction 83: CH2O + CH3 => CH4 + HCO const amrex::Real k_f = - 55400000 * exp((0.05) * logT - (-68.4374665494419) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[20]); + 3.83e-05 * exp((3.36) * logT - (2169.87026294995) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[10] += qdot; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[19] += qdot; wdot[20] -= qdot; } { - // reaction 137: CH2O + H => CH3 + O + // reaction 84: CH4 + HCO => CH2O + CH3 const amrex::Real k_f = - 3830000000 * exp((-0.147) * logT - (34425.0521077009) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[10]); + 0.0002063 * exp((3.201) * logT - (10587.6786485313) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[10] -= qdot; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[19] -= qdot; wdot[20] += qdot; } { - // reaction 138: CH3 + O2 => CH3O + O - const amrex::Real k_f = 7546000 * exp(-(14251.0959755897) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[20]); + // reaction 85: CH2O + HO2 => H2O2 + HCO + const amrex::Real k_f = + 7.1e-09 * exp((4.517) * logT - (3311.16566099506) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[16] += qdot; - wdot[20] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[10] -= qdot; + wdot[11] += qdot; } { - // reaction 139: CH3O + O => CH3 + O2 + // reaction 86: H2O2 + HCO => CH2O + HO2 const amrex::Real k_f = - 471800000 * exp((-0.451) * logT - (144.926399751759) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[16]); + 2.426e-08 * exp((4.108) * logT - (2903.05694502743) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[16] -= qdot; - wdot[20] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[10] += qdot; + wdot[11] -= qdot; } { - // reaction 140: CH3 + O2 => CH2O + OH + // reaction 88: CH3O + O2 => CH2O + HO2 const amrex::Real k_f = - 2.641e-06 * exp((3.283) * logT - (4078.57107634725) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[20]); + 4.38e-25 * exp((9.5) * logT - (-2768.19487859176) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[4] += qdot; + wdot[6] += qdot; wdot[10] += qdot; - wdot[20] -= qdot; + wdot[16] -= qdot; } { - // reaction 141: CH2O + OH => CH3 + O2 + // reaction 89: CH2O + HO2 => CH3O + O2 const amrex::Real k_f = - 5.285e-07 * exp((3.477) * logT - (30152.7426150188) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[10]); + 1.416e-26 * exp((9.816) * logT - (10607.8073151635) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[4] -= qdot; - wdot[10] -= qdot; - wdot[20] += qdot; - } - - { - // reaction 143: CH2O + CH3O2 => CH3O2H + HCO - const amrex::Real k_f = 1990000 * exp(-(5867.50632328303) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[18]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; wdot[10] -= qdot; - wdot[11] += qdot; - wdot[17] += qdot; - wdot[18] -= qdot; + wdot[16] += qdot; } { - // reaction 144: CH3O2H + HCO => CH2O + CH3O2 - const amrex::Real k_f = - 132300000 * exp((-0.853) * logT - (4659.2831086859) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[17]); + // reaction 90: CH3 + CH3O => CH2O + CH4 + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[16] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[10] += qdot; - wdot[11] -= qdot; - wdot[17] -= qdot; - wdot[18] += qdot; + wdot[16] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; } { - // reaction 145: CH3O2 + CH4 => CH3 + CH3O2H - const amrex::Real k_f = 181000 * exp(-(9299.44398407122) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[19]); + // reaction 91: CH2O + CH4 => CH3 + CH3O + const amrex::Real k_f = + 67490000 * exp((0.218) * logT - (41671.3720952888) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; + wdot[10] -= qdot; + wdot[16] += qdot; wdot[19] -= qdot; wdot[20] += qdot; } { - // reaction 146: CH3 + CH3O2H => CH3O2 + CH4 - const amrex::Real k_f = - 2233000 * exp((-0.694) * logT - (-329.606916102091) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[20]); + // reaction 92: CH3O + H => CH2O + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[0] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[19] += qdot; - wdot[20] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[10] += qdot; + wdot[16] -= qdot; } { - // reaction 147: CH3 + CH3O2 => 2 CH3O - const amrex::Real k_f = 5080000 * exp(-(-710.038715450459) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[20]); + // reaction 93: CH2O + H2 => CH3O + H + const amrex::Real k_f = + 123300 * exp((0.664) * logT - (40896.4184299496) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += 2.000000 * qdot; - wdot[18] -= qdot; - wdot[20] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[10] -= qdot; + wdot[16] += qdot; } { - // reaction 148: 2 CH3O => CH3 + CH3O2 - const amrex::Real k_f = - 1967000 * exp((0.176) * logT - (14125.2918091385) * invT); - const amrex::Real qf = k_f * ((sc[16] * sc[16])); + // reaction 94: CH3O + HO2 => CH2O + H2O2 + const amrex::Real k_f = 301000; + const amrex::Real qf = k_f * (sc[6] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= 2.000000 * qdot; - wdot[18] += qdot; - wdot[20] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[10] += qdot; + wdot[16] -= qdot; } { - // reaction 149: CH3O2 + HO2 => CH3O2H + O2 - const amrex::Real k_f = 247000 * exp(-(-790.05016531341) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[18]); + // reaction 95: CH2O + H2O2 => CH3O + HO2 + const amrex::Real k_f = + 1074000 * exp((-0.031) * logT - (32844.9517770741) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[17] += qdot; - wdot[18] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[10] -= qdot; + wdot[16] += qdot; } { - // reaction 150: CH3O2H + O2 => CH3O2 + HO2 - const amrex::Real k_f = - 530200000 * exp((-0.792) * logT - (17874.2559693836) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[17]); + // reaction 97: CH2OH + O2 => CH2O + HO2 + const amrex::Real k_f = 1510000000 * exp((-1) * logT); + const amrex::Real qf = k_f * (sc[3] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; wdot[6] += qdot; - wdot[17] -= qdot; - wdot[18] += qdot; + wdot[10] += qdot; + wdot[15] -= qdot; } { - // reaction 151: 2 CH3O2 => 2 CH3O + O2 + // reaction 98: CH2O + HO2 => CH2OH + O2 const amrex::Real k_f = - 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - const amrex::Real qf = k_f * ((sc[18] * sc[18])); + 197500000 * exp((-0.58) * logT - (10094.5263160427) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[16] += 2.000000 * qdot; - wdot[18] -= 2.000000 * qdot; + wdot[6] -= qdot; + wdot[10] -= qdot; + wdot[15] += qdot; } { - // reaction 152: CH3O2 + H => CH3O + OH - const amrex::Real k_f = 96000000; - const amrex::Real qf = k_f * (sc[0] * sc[18]); + // reaction 99: CH2OH + O2 => CH2O + HO2 + const amrex::Real k_f = 241000000 * exp(-(2524.63801234228) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[16] += qdot; - wdot[18] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[10] += qdot; + wdot[15] -= qdot; } { - // reaction 153: CH3O + OH => CH3O2 + H + // reaction 100: CH2O + HO2 => CH2OH + O2 const amrex::Real k_f = - 1720 * exp((1.019) * logT - (20521.1756315165) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[16]); + 31520000 * exp((0.42) * logT - (12620.6739783824) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[16] -= qdot; - wdot[18] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[10] -= qdot; + wdot[15] += qdot; } { - // reaction 154: CH3O2 + O => CH3O + O2 - const amrex::Real k_f = 36000000; - const amrex::Real qf = k_f * (sc[2] * sc[18]); + // reaction 101: CH2OH + H => CH2O + H2 + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[0] * sc[15]); const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[16] += qdot; - wdot[18] -= qdot; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[10] += qdot; + wdot[15] -= qdot; } { - // reaction 155: CH3O + O2 => CH3O2 + O + // reaction 102: CH2O + H2 => CH2OH + H const amrex::Real k_f = - 222900 * exp((0.628) * logT - (28945.0226170875) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[16]); + 149700 * exp((0.768) * logT - (37615.4457689028) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[16] -= qdot; - wdot[18] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[10] -= qdot; + wdot[15] += qdot; } { - // reaction 156: CH3O2H => CH3O + OH - const amrex::Real k_f = 631000000000000 * exp(-(21286.0649635396) * invT); - const amrex::Real qf = k_f * (sc[17]); + // reaction 103: CH2OH + HO2 => CH2O + H2O2 + const amrex::Real k_f = 12000000; + const amrex::Real qf = k_f * (sc[6] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[16] += qdot; - wdot[17] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[10] += qdot; + wdot[15] -= qdot; } { - // reaction 157: CH3O + OH => CH3O2H + // reaction 104: CH2O + H2O2 => CH2OH + HO2 const amrex::Real k_f = - 2.514 * exp((1.883) * logT - (-1446.74791418857) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[16]); + 173200000 * exp((0.073) * logT - (29563.9791160273) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[16] -= qdot; - wdot[17] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[10] -= qdot; + wdot[15] += qdot; } { - // reaction 158: CH2(S) => CH2 - const amrex::Real k_f = 10000000000000; - const amrex::Real qf = k_f * (sc[22]); + // reaction 105: CH2OH + HCO => 2 CH2O + const amrex::Real k_f = 180000000; + const amrex::Real qf = k_f * (sc[11] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[21] += qdot; - wdot[22] -= qdot; + wdot[10] += 2.000000 * qdot; + wdot[11] -= qdot; + wdot[15] -= qdot; } { - // reaction 159: CH2 => CH2(S) + // reaction 106: 2 CH2O => CH2OH + HCO const amrex::Real k_f = - 4488000000000 * exp((-0.013) * logT - (4539.01432555857) * invT); - const amrex::Real qf = k_f * (sc[21]); + 760200000 * exp((0.481) * logT - (29971.5846153291) * invT); + const amrex::Real qf = k_f * ((sc[10] * sc[10])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[21] -= qdot; - wdot[22] += qdot; + wdot[10] -= 2.000000 * qdot; + wdot[11] += qdot; + wdot[15] += qdot; } { - // reaction 160: CH2(S) + CH4 => 2 CH3 - const amrex::Real k_f = 16000000 * exp(-(-286.83349950869) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[22]); + // reaction 107: CH2OH + OH => CH2O + H2O + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[4] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += 2.000000 * qdot; - wdot[22] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[10] += qdot; + wdot[15] -= qdot; } { - // reaction 161: 2 CH3 => CH2(S) + CH4 + // reaction 108: CH2O + H2O => CH2OH + OH const amrex::Real k_f = - 5067000 * exp((-0.145) * logT - (6622.33132199011) * invT); - const amrex::Real qf = k_f * ((sc[20] * sc[20])); + 6347000 * exp((0.662) * logT - (45108.3419227351) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= 2.000000 * qdot; - wdot[22] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[10] -= qdot; + wdot[15] += qdot; } { - // reaction 162: CH2(S) + O2 => CO + H + OH - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[3] * sc[22]); + // reaction 109: CH2OH + O => CH2O + OH + const amrex::Real k_f = 42000000; + const amrex::Real qf = k_f * (sc[2] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; + wdot[2] -= qdot; wdot[4] += qdot; - wdot[8] += qdot; - wdot[22] -= qdot; + wdot[10] += qdot; + wdot[15] -= qdot; } { - // reaction 163: CH2(S) + H2 => CH3 + H - const amrex::Real k_f = 70000000; - const amrex::Real qf = k_f * (sc[1] * sc[22]); + // reaction 110: CH2O + OH => CH2OH + O + const amrex::Real k_f = + 543800 * exp((0.749) * logT - (36905.9102701181) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[20] += qdot; - wdot[22] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[10] -= qdot; + wdot[15] += qdot; } { - // reaction 164: CH3 + H => CH2(S) + H2 + // reaction 112: CH4 + H => CH3 + H2 const amrex::Real k_f = - 20220000000 * exp((-0.591) * logT - (7684.11848683807) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[20]); + 0.614 * exp((2.5) * logT - (4824.33817506985) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; wdot[1] += qdot; - wdot[20] -= qdot; - wdot[22] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; } { - // reaction 165: CH2(S) + H => CH2 + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[0] * sc[22]); + // reaction 113: CH3 + H2 => CH4 + H + const amrex::Real k_f = + 0.000673 * exp((2.946) * logT - (4049.38450973058) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; wdot[0] += qdot; - wdot[21] += qdot; - wdot[22] -= qdot; + wdot[1] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; } { - // reaction 166: CH2 + H => CH2(S) + H + // reaction 114: CH4 + OH => CH3 + H2O const amrex::Real k_f = - 13460000 * exp((-0.013) * logT - (4539.01432555857) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[21]); + 0.0583 * exp((2.6) * logT - (1102.04449811234) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[0] += qdot; - wdot[21] -= qdot; - wdot[22] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; } { - // reaction 167: CH2(S) + O => CO + 2 H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[2] * sc[22]); + // reaction 115: CH3 + H2O => CH4 + OH + const amrex::Real k_f = + 0.0006776 * exp((2.94) * logT - (7819.98698660534) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[2] -= qdot; - wdot[8] += qdot; - wdot[22] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; } { - // reaction 168: CH2(S) + OH => CH2O + H - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[4] * sc[22]); + // reaction 116: CH4 + O => CH3 + OH + const amrex::Real k_f = + 1020 * exp((1.5) * logT - (4327.66332592059) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[10] += qdot; - wdot[22] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; } { - // reaction 169: CH2O + H => CH2(S) + OH + // reaction 117: CH3 + OH => CH4 + O const amrex::Real k_f = - 1154000000000 * exp((-0.77) * logT - (42889.1564265363) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[10]); + 0.5804 * exp((1.927) * logT - (2842.16772846506) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[4] += qdot; - wdot[10] -= qdot; - wdot[22] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; } { - // reaction 170: CH2(S) + CO2 => CH2O + CO - const amrex::Real k_f = 3000000; - const amrex::Real qf = k_f * (sc[9] * sc[22]); + // reaction 118: CH4 + HO2 => CH3 + H2O2 + const amrex::Real k_f = + 1.13e-05 * exp((3.74) * logT - (10572.5821485572) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[9] -= qdot; - wdot[10] += qdot; - wdot[22] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; } { - // reaction 171: CH2O + CO => CH2(S) + CO2 + // reaction 119: CH3 + H2O2 => CH4 + HO2 const amrex::Real k_f = - 43660 * exp((0.421) * logT - (30097.3887817803) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[10]); + 7.166e-06 * exp((3.491) * logT - (1745.15539701077) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[9] += qdot; - wdot[10] -= qdot; - wdot[22] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; } { - // reaction 173: CH2 + O2 => CH2O + O - const amrex::Real k_f = 2400000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[21]); + // reaction 120: CH2 + CH4 => 2 CH3 + const amrex::Real k_f = 2.46 * exp((2) * logT - (4161.60182620503) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[3] -= qdot; - wdot[10] += qdot; + wdot[19] -= qdot; + wdot[20] += 2.000000 * qdot; wdot[21] -= qdot; } { - // reaction 174: CH2O + O => CH2 + O2 + // reaction 121: 2 CH3 => CH2 + CH4 const amrex::Real k_f = - 595500000 * exp((-0.365) * logT - (30686.1522807718) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[10]); + 1.736 * exp((1.868) * logT - (6531.75232214526) * invT); + const amrex::Real qf = k_f * ((sc[20] * sc[20])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[3] += qdot; - wdot[10] -= qdot; + wdot[19] += qdot; + wdot[20] -= 2.000000 * qdot; wdot[21] += qdot; } { - // reaction 175: CH2 + O2 => CO2 + 2 H - const amrex::Real k_f = 5800000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[21]); + // reaction 122: CH3 + OH => CH2O + H2 + const amrex::Real k_f = + 8000 * exp((0.5) * logT - (-883.145248487283) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[3] -= qdot; - wdot[9] += qdot; - wdot[21] -= qdot; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[10] += qdot; + wdot[20] -= qdot; } { - // reaction 176: CH2 + O2 => CO + H + OH - const amrex::Real k_f = 5000000 * exp(-(754.82499870708) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[21]); + // reaction 123: CH2O + H2 => CH3 + OH + const amrex::Real k_f = + 1066000 * exp((0.322) * logT - (34324.4087745399) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; + wdot[1] -= qdot; wdot[4] += qdot; - wdot[8] += qdot; - wdot[21] -= qdot; + wdot[10] -= qdot; + wdot[20] += qdot; } { - // reaction 177: CH2 + O => CO + 2 H - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[2] * sc[21]); + // reaction 124: CH3 + OH => CH2(S) + H2O + const amrex::Real k_f = + 450800000000 * exp((-1.34) * logT - (713.058015445288) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[2] -= qdot; - wdot[8] += qdot; - wdot[21] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[20] -= qdot; + wdot[22] += qdot; } { - // reaction 180: C2H6 + H => C2H5 + H2 - const amrex::Real k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[23]); + // reaction 125: CH2(S) + H2O => CH3 + OH + const amrex::Real k_f = + 16540000000 * exp((-0.855) * logT - (522.842115771104) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[23] -= qdot; - wdot[24] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[20] += qdot; + wdot[22] -= qdot; } { - // reaction 181: C2H5 + H2 => C2H6 + H + // reaction 126: CH3 + OH => CH3O + H const amrex::Real k_f = - 0.01062 * exp((2.582) * logT - (4911.39465825406) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[24]); + 69.43 * exp((1.343) * logT - (5636.02665701286) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[1] -= qdot; - wdot[23] += qdot; - wdot[24] -= qdot; + wdot[4] -= qdot; + wdot[16] += qdot; + wdot[20] -= qdot; } { - // reaction 182: C2H6 + O => C2H5 + OH + // reaction 127: CH3O + H => CH3 + OH const amrex::Real k_f = - 3.55 * exp((2.4) * logT - (2933.75316164152) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[23]); + 1500000 * exp((0.5) * logT - (-55.3538332385192) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; + wdot[0] -= qdot; wdot[4] += qdot; - wdot[23] -= qdot; - wdot[24] += qdot; - } - - { - // reaction 183: C2H5 + OH => C2H6 + O - const amrex::Real k_f = - 0.0001702 * exp((3.063) * logT - (3345.38439426978) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[24]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[23] += qdot; - wdot[24] -= qdot; + wdot[16] -= qdot; + wdot[20] += qdot; } { - // reaction 184: C2H6 + OH => C2H5 + H2O + // reaction 128: CH3 + OH => CH2OH + H const amrex::Real k_f = - 14.8 * exp((1.9) * logT - (478.055832514484) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[23]); + 30.9 * exp((1.596) * logT - (2267.49429611607) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] += qdot; wdot[4] -= qdot; - wdot[5] += qdot; - wdot[23] -= qdot; - wdot[24] += qdot; + wdot[15] += qdot; + wdot[20] -= qdot; } { - // reaction 185: C2H5 + H2O => C2H6 + OH + // reaction 129: CH2OH + H => CH3 + OH const amrex::Real k_f = - 0.0145 * exp((2.476) * logT - (9093.12515109128) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[24]); + 165000 * exp((0.65) * logT - (-142.91353308854) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[23] += qdot; - wdot[24] -= qdot; + wdot[15] -= qdot; + wdot[20] += qdot; } { - // reaction 186: C2H6 + O2 => C2H5 + HO2 - const amrex::Real k_f = 60300000 * exp(-(26101.8484552908) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[23]); + // reaction 130: CH3 + OH => CH2 + H2O + const amrex::Real k_f = 56 * exp((1.6) * logT - (2727.43432866158) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[23] -= qdot; - wdot[24] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[20] -= qdot; + wdot[21] += qdot; } { - // reaction 187: C2H5 + HO2 => C2H6 + O2 + // reaction 131: CH2 + H2O => CH3 + OH const amrex::Real k_f = - 29210 * exp((0.334) * logT - (-298.407482822199) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[24]); + 0.9224 * exp((2.072) * logT - (7075.22632121436) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[23] += qdot; - wdot[24] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[20] += qdot; + wdot[21] -= qdot; } { - // reaction 188: C2H6 + CH3 => C2H5 + CH4 + // reaction 132: CH3 + HO2 => CH3O + OH const amrex::Real k_f = - 1.51e-13 * exp((6) * logT - (3042.95117812114) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[23]); + 1000000 * exp((0.269) * logT - (-345.961457740745) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[16] += qdot; wdot[20] -= qdot; - wdot[23] -= qdot; - wdot[24] += qdot; } { - // reaction 189: C2H5 + CH4 => C2H6 + CH3 + // reaction 133: CH3O + OH => CH3 + HO2 const amrex::Real k_f = - 1.273e-14 * exp((6.236) * logT - (4940.07800820493) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[24]); + 6190000 * exp((0.147) * logT - (12353.9691455059) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[16] -= qdot; wdot[20] += qdot; - wdot[23] += qdot; - wdot[24] -= qdot; } { - // reaction 190: C2H6 + HO2 => C2H5 + H2O2 + // reaction 134: CH3 + HO2 => CH4 + O2 const amrex::Real k_f = - 3.46e-05 * exp((3.61) * logT - (8514.42598541586) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[23]); + 0.116 * exp((2.23) * logT - (-1520.72076406186) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] += qdot; wdot[6] -= qdot; - wdot[7] += qdot; - wdot[23] -= qdot; - wdot[24] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; } { - // reaction 191: C2H5 + H2O2 => C2H6 + HO2 + // reaction 135: CH4 + O2 => CH3 + HO2 const amrex::Real k_f = - 1.849e-06 * exp((3.597) * logT - (1585.63571395067) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[24]); + 20.18 * exp((2.132) * logT - (26776.1587874691) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[6] += qdot; - wdot[7] -= qdot; - wdot[23] += qdot; - wdot[24] -= qdot; + wdot[19] -= qdot; + wdot[20] += qdot; } { - // reaction 192: C2H6 + CH3O2 => C2H5 + CH3O2H + // reaction 136: CH3 + O => CH2O + H const amrex::Real k_f = - 1.94e-05 * exp((3.64) * logT - (8605.00498526071) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[23]); + 55400000 * exp((0.05) * logT - (-68.4374665494419) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[23] -= qdot; - wdot[24] += qdot; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[20] -= qdot; } { - // reaction 193: C2H5 + CH3O2H => C2H6 + CH3O2 + // reaction 137: CH2O + H => CH3 + O const amrex::Real k_f = - 2.017e-05 * exp((3.182) * logT - (872.577698505384) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[24]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[23] += qdot; - wdot[24] -= qdot; - } - - { - // reaction 194: C2H6 + CH2(S) => C2H5 + CH3 - const amrex::Real k_f = 120000000; - const amrex::Real qf = k_f * (sc[22] * sc[23]); + 3830000000 * exp((-0.147) * logT - (34425.0521077009) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[10] -= qdot; wdot[20] += qdot; - wdot[22] -= qdot; - wdot[23] -= qdot; - wdot[24] += qdot; } { - // reaction 195: C2H5 + CH3 => C2H6 + CH2(S) - const amrex::Real k_f = - 3203000 * exp((0.091) * logT - (8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[24]); + // reaction 138: CH3 + O2 => CH3O + O + const amrex::Real k_f = 7546000 * exp(-(14251.0959755897) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[16] += qdot; wdot[20] -= qdot; - wdot[22] += qdot; - wdot[23] += qdot; - wdot[24] -= qdot; } { - // reaction 197: CH3O2 + H2 => CH3O2H + H - const amrex::Real k_f = 150000000 * exp(-(13098.7298108969) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[18]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[17] += qdot; - wdot[18] -= qdot; + // reaction 139: CH3O + O => CH3 + O2 + const amrex::Real k_f = + 471800000 * exp((-0.451) * logT - (144.926399751759) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[16]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[16] -= qdot; + wdot[20] += qdot; } { - // reaction 198: CH3O2H + H => CH3O2 + H2 + // reaction 140: CH3 + O2 => CH2O + OH const amrex::Real k_f = - 1688000000000 * exp((-1.14) * logT - (4244.12935939701) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[17]); + 2.641e-06 * exp((3.283) * logT - (4078.57107634725) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[17] -= qdot; - wdot[18] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[10] += qdot; + wdot[20] -= qdot; } { - // reaction 199: C2H3 + C2H5 => 2 C2H4 + // reaction 141: CH2O + OH => CH3 + O2 const amrex::Real k_f = - 685900 * exp((0.11) * logT - (-2163.83166296029) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[26]); + 5.285e-07 * exp((3.477) * logT - (30152.7426150188) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[24] -= qdot; - wdot[25] += 2.000000 * qdot; - wdot[26] -= qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[10] -= qdot; + wdot[20] += qdot; } { - // reaction 200: 2 C2H4 => C2H3 + C2H5 - const amrex::Real k_f = 482000000 * exp(-(35995.0881050116) * invT); - const amrex::Real qf = k_f * ((sc[25] * sc[25])); + // reaction 143: CH2O + CH3O2 => CH3O2H + HCO + const amrex::Real k_f = 1990000 * exp(-(5867.50632328303) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[25] -= 2.000000 * qdot; - wdot[26] += qdot; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; } { - // reaction 201: C2H5 + CH3 => C2H4 + CH4 + // reaction 144: CH3O2H + HCO => CH2O + CH3O2 const amrex::Real k_f = - 0.0118 * exp((2.45) * logT - (-1469.89588081559) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[24]); + 132300000 * exp((-0.853) * logT - (4659.2831086859) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[24] -= qdot; - wdot[25] += qdot; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; } { - // reaction 202: C2H4 + CH4 => C2H5 + CH3 - const amrex::Real k_f = - 2.39 * exp((2.4) * logT - (33559.5194425168) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[25]); + // reaction 145: CH3O2 + CH4 => CH3 + CH3O2H + const amrex::Real k_f = 181000 * exp(-(9299.44398407122) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[19]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[17] += qdot; + wdot[18] -= qdot; wdot[19] -= qdot; wdot[20] += qdot; - wdot[24] += qdot; - wdot[25] -= qdot; } { - // reaction 203: C2H5 + H => 2 CH3 - const amrex::Real k_f = 96900000 * exp(-(110.707666477038) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[24]); + // reaction 146: CH3 + CH3O2H => CH3O2 + CH4 + const amrex::Real k_f = + 2233000 * exp((-0.694) * logT - (-329.606916102091) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[20] += 2.000000 * qdot; - wdot[24] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; } { - // reaction 204: 2 CH3 => C2H5 + H - const amrex::Real k_f = - 2029 * exp((1.028) * logT - (5288.8071576076) * invT); - const amrex::Real qf = k_f * ((sc[20] * sc[20])); + // reaction 147: CH3 + CH3O2 => 2 CH3O + const amrex::Real k_f = 5080000 * exp(-(-710.038715450459) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[20] -= 2.000000 * qdot; - wdot[24] += qdot; + wdot[16] += 2.000000 * qdot; + wdot[18] -= qdot; + wdot[20] -= qdot; } { - // reaction 205: C2H5 + H => C2H4 + H2 - const amrex::Real k_f = 2000000; - const amrex::Real qf = k_f * (sc[0] * sc[24]); + // reaction 148: 2 CH3O => CH3 + CH3O2 + const amrex::Real k_f = + 1967000 * exp((0.176) * logT - (14125.2918091385) * invT); + const amrex::Real qf = k_f * ((sc[16] * sc[16])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[24] -= qdot; - wdot[25] += qdot; + wdot[16] -= 2.000000 * qdot; + wdot[18] += qdot; + wdot[20] += qdot; } { - // reaction 206: C2H4 + H2 => C2H5 + H - const amrex::Real k_f = - 444000 * exp((0.396) * logT - (34253.9584413273) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[25]); + // reaction 149: CH3O2 + HO2 => CH3O2H + O2 + const amrex::Real k_f = 247000 * exp(-(-790.05016531341) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[24] += qdot; - wdot[25] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; } { - // reaction 207: C2H5 + O => CH3CHO + H - const amrex::Real k_f = 110000000; - const amrex::Real qf = k_f * (sc[2] * sc[24]); + // reaction 150: CH3O2H + O2 => CH3O2 + HO2 + const amrex::Real k_f = + 530200000 * exp((-0.792) * logT - (17874.2559693836) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[24] -= qdot; - wdot[28] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; } { - // reaction 208: CH3CHO + H => C2H5 + O + // reaction 151: 2 CH3O2 => 2 CH3O + O2 const amrex::Real k_f = - 103300000000 * exp((-0.5) * logT - (38959.0342666014) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[28]); + 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + const amrex::Real qf = k_f * ((sc[18] * sc[18])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[24] += qdot; - wdot[28] -= qdot; + wdot[3] += qdot; + wdot[16] += 2.000000 * qdot; + wdot[18] -= 2.000000 * qdot; } { - // reaction 209: C2H5 + HO2 => C2H5O + OH - const amrex::Real k_f = 11000000; - const amrex::Real qf = k_f * (sc[6] * sc[24]); + // reaction 152: CH3O2 + H => CH3O + OH + const amrex::Real k_f = 96000000; + const amrex::Real qf = k_f * (sc[0] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; wdot[4] += qdot; - wdot[6] -= qdot; - wdot[24] -= qdot; - wdot[32] += qdot; + wdot[16] += qdot; + wdot[18] -= qdot; } { - // reaction 210: C2H5O + OH => C2H5 + HO2 + // reaction 153: CH3O + OH => CH3O2 + H const amrex::Real k_f = - 9680000000 * exp((-0.723) * logT - (13913.9408095005) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[32]); + 1720 * exp((1.019) * logT - (20521.1756315165) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] += qdot; wdot[4] -= qdot; - wdot[6] += qdot; - wdot[24] += qdot; - wdot[32] -= qdot; + wdot[16] -= qdot; + wdot[18] += qdot; } { - // reaction 211: C2H5 + CH3O2 => C2H5O + CH3O - const amrex::Real k_f = 8000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[24]); + // reaction 154: CH3O2 + O => CH3O + O2 + const amrex::Real k_f = 36000000; + const amrex::Real qf = k_f * (sc[2] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[3] += qdot; wdot[16] += qdot; wdot[18] -= qdot; - wdot[24] -= qdot; - wdot[32] += qdot; } { - // reaction 212: C2H5O + CH3O => C2H5 + CH3O2 + // reaction 155: CH3O + O2 => CH3O2 + O const amrex::Real k_f = - 440400000 * exp((-0.425) * logT - (15544.3628067078) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[32]); + 222900 * exp((0.628) * logT - (28945.0226170875) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] += qdot; + wdot[3] -= qdot; wdot[16] -= qdot; wdot[18] += qdot; - wdot[24] += qdot; - wdot[32] -= qdot; - } - - { - // reaction 213: C2H5O + O2 => CH3CHO + HO2 - const amrex::Real k_f = 42800 * exp(-(552.028682387778) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[32]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[28] += qdot; - wdot[32] -= qdot; } { - // reaction 214: CH3CHO + HO2 => C2H5O + O2 - const amrex::Real k_f = - 132.2 * exp((0.615) * logT - (17174.7848039151) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[28]); + // reaction 156: CH3O2H => CH3O + OH + const amrex::Real k_f = 631000000000000 * exp(-(21286.0649635396) * invT); + const amrex::Real qf = k_f * (sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[28] -= qdot; - wdot[32] += qdot; + wdot[4] += qdot; + wdot[16] += qdot; + wdot[17] -= qdot; } { - // reaction 215: C2H5O => CH2O + CH3 + // reaction 157: CH3O + OH => CH3O2H const amrex::Real k_f = - 1.321e+20 * exp((-2.018) * logT - (10441.7458154479) * invT); - const amrex::Real qf = k_f * (sc[32]); + 2.514 * exp((1.883) * logT - (-1446.74791418857) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[16]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[20] += qdot; - wdot[32] -= qdot; + wdot[4] -= qdot; + wdot[16] -= qdot; + wdot[17] += qdot; } { - // reaction 216: CH2O + CH3 => C2H5O - const amrex::Real k_f = 300000 * exp(-(3188.3807945387) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[20]); + // reaction 158: CH2(S) => CH2 + const amrex::Real k_f = 10000000000000; + const amrex::Real qf = k_f * (sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[20] -= qdot; - wdot[32] += qdot; + wdot[21] += qdot; + wdot[22] -= qdot; } { - // reaction 217: C2H5O => CH3CHO + H + // reaction 159: CH2 => CH2(S) const amrex::Real k_f = - 5.428e+15 * exp((-0.687) * logT - (11186.5064808389) * invT); - const amrex::Real qf = k_f * (sc[32]); + 4488000000000 * exp((-0.013) * logT - (4539.01432555857) * invT); + const amrex::Real qf = k_f * (sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[28] += qdot; - wdot[32] -= qdot; + wdot[21] -= qdot; + wdot[22] += qdot; } { - // reaction 218: CH3CHO + H => C2H5O - const amrex::Real k_f = 8000000 * exp(-(3220.58666115021) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[28]); + // reaction 160: CH2(S) + CH4 => 2 CH3 + const amrex::Real k_f = 16000000 * exp(-(-286.83349950869) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[28] -= qdot; - wdot[32] += qdot; + wdot[19] -= qdot; + wdot[20] += 2.000000 * qdot; + wdot[22] -= qdot; } { - // reaction 219: C2H5O2 => C2H5 + O2 + // reaction 161: 2 CH3 => CH2(S) + CH4 const amrex::Real k_f = - 1.312e+62 * exp((-14.784) * logT - (24748.1956242761) * invT); - const amrex::Real qf = k_f * (sc[33]); + 5067000 * exp((-0.145) * logT - (6622.33132199011) * invT); + const amrex::Real qf = k_f * ((sc[20] * sc[20])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[24] += qdot; - wdot[33] -= qdot; + wdot[19] += qdot; + wdot[20] -= 2.000000 * qdot; + wdot[22] += qdot; } { - // reaction 220: C2H5 + O2 => C2H5O2 - const amrex::Real k_f = - 2.876e+50 * exp((-13.82) * logT - (7357.027654065) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[24]); + // reaction 162: CH2(S) + O2 => CO + H + OH + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[3] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] += qdot; wdot[3] -= qdot; - wdot[24] -= qdot; - wdot[33] += qdot; + wdot[4] += qdot; + wdot[8] += qdot; + wdot[22] -= qdot; } { - // reaction 221: C2H5 + O2 => C2H4 + HO2 - const amrex::Real k_f = - 756100000 * exp((-1.01) * logT - (2389.77594590661) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[24]); + // reaction 163: CH2(S) + H2 => CH3 + H + const amrex::Real k_f = 70000000; + const amrex::Real qf = k_f * (sc[1] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[24] -= qdot; - wdot[25] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[20] += qdot; + wdot[22] -= qdot; } { - // reaction 222: C2H4 + HO2 => C2H5 + O2 + // reaction 164: CH3 + H => CH2(S) + H2 const amrex::Real k_f = - 880200000 * exp((-0.962) * logT - (9123.31815103957) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[25]); + 20220000000 * exp((-0.591) * logT - (7684.11848683807) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[24] += qdot; - wdot[25] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[20] -= qdot; + wdot[22] += qdot; } { - // reaction 223: C2H5 + O2 => C2H4 + HO2 - const amrex::Real k_f = - 4e-07 * exp((3.88) * logT - (6853.81098826028) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[24]); + // reaction 165: CH2(S) + H => CH2 + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[0] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[24] -= qdot; - wdot[25] += qdot; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[21] += qdot; + wdot[22] -= qdot; } { - // reaction 224: C2H4 + HO2 => C2H5 + O2 + // reaction 166: CH2 + H => CH2(S) + H const amrex::Real k_f = - 4.656e-07 * exp((3.928) * logT - (13586.8499767274) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[25]); + 13460000 * exp((-0.013) * logT - (4539.01432555857) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[24] += qdot; - wdot[25] -= qdot; + wdot[0] -= qdot; + wdot[0] += qdot; + wdot[21] -= qdot; + wdot[22] += qdot; } { - // reaction 225: C2H5 + O2 => CH3CHO + OH - const amrex::Real k_f = - 0.0008265 * exp((2.41) * logT - (2659.50007877794) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[24]); + // reaction 167: CH2(S) + O => CO + 2 H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[2] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[24] -= qdot; - wdot[28] += qdot; + wdot[0] += 2.000000 * qdot; + wdot[2] -= qdot; + wdot[8] += qdot; + wdot[22] -= qdot; } { - // reaction 226: CH3CHO + OH => C2H5 + O2 - const amrex::Real k_f = - 0.002247 * exp((2.301) * logT - (33197.2034431374) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[28]); + // reaction 168: CH2(S) + OH => CH2O + H + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[4] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; + wdot[0] += qdot; wdot[4] -= qdot; - wdot[24] += qdot; - wdot[28] -= qdot; + wdot[10] += qdot; + wdot[22] -= qdot; } { - // reaction 227: C2H5O2 => CH3CHO + OH + // reaction 169: CH2O + H => CH2(S) + OH const amrex::Real k_f = - 2.52e+41 * exp((-10.2) * logT - (21995.6004623243) * invT); - const amrex::Real qf = k_f * (sc[33]); + 1154000000000 * exp((-0.77) * logT - (42889.1564265363) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; wdot[4] += qdot; - wdot[28] += qdot; - wdot[33] -= qdot; + wdot[10] -= qdot; + wdot[22] += qdot; } { - // reaction 228: CH3CHO + OH => C2H5O2 - const amrex::Real k_f = - 1.502e+30 * exp((-9.345) * logT - (35144.6519398016) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[28]); + // reaction 170: CH2(S) + CO2 => CH2O + CO + const amrex::Real k_f = 3000000; + const amrex::Real qf = k_f * (sc[9] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[28] -= qdot; - wdot[33] += qdot; + wdot[8] += qdot; + wdot[9] -= qdot; + wdot[10] += qdot; + wdot[22] -= qdot; } { - // reaction 229: C2H5O2 => C2H4 + HO2 + // reaction 171: CH2O + CO => CH2(S) + CO2 const amrex::Real k_f = - 1.815e+38 * exp((-8.45) * logT - (19066.8794673408) * invT); - const amrex::Real qf = k_f * (sc[33]); + 43660 * exp((0.421) * logT - (30097.3887817803) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[25] += qdot; - wdot[33] -= qdot; + wdot[8] -= qdot; + wdot[9] += qdot; + wdot[10] -= qdot; + wdot[22] += qdot; } { - // reaction 230: C2H4 + HO2 => C2H5O2 - const amrex::Real k_f = - 4.632e+26 * exp((-7.438) * logT - (8403.71831893882) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[25]); + // reaction 173: CH2 + O2 => CH2O + O + const amrex::Real k_f = 2400000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[25] -= qdot; - wdot[33] += qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[21] -= qdot; } { - // reaction 231: C2H3O1-2 => CH3CO - const amrex::Real k_f = 850000000000000 * exp(-(7045.03332126608) * invT); - const amrex::Real qf = k_f * (sc[34]); + // reaction 174: CH2O + O => CH2 + O2 + const amrex::Real k_f = + 595500000 * exp((-0.365) * logT - (30686.1522807718) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[10]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[29] += qdot; - wdot[34] -= qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[10] -= qdot; + wdot[21] += qdot; } { - // reaction 232: CH3CO => C2H3O1-2 - const amrex::Real k_f = - 100200000000000 * exp((0.041) * logT - (24511.6837913479) * invT); - const amrex::Real qf = k_f * (sc[29]); + // reaction 175: CH2 + O2 => CO2 + 2 H + const amrex::Real k_f = 5800000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[29] -= qdot; - wdot[34] += qdot; + wdot[0] += 2.000000 * qdot; + wdot[3] -= qdot; + wdot[9] += qdot; + wdot[21] -= qdot; } { - // reaction 233: CH3CHO => CH3 + HCO - const amrex::Real k_f = - 7.687e+20 * exp((-1.342) * logT - (43754.6890917204) * invT); - const amrex::Real qf = k_f * (sc[28]); + // reaction 176: CH2 + O2 => CO + H + OH + const amrex::Real k_f = 5000000 * exp(-(754.82499870708) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[20] += qdot; - wdot[28] -= qdot; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[8] += qdot; + wdot[21] -= qdot; } { - // reaction 234: CH3 + HCO => CH3CHO - const amrex::Real k_f = 17500000; - const amrex::Real qf = k_f * (sc[11] * sc[20]); + // reaction 177: CH2 + O => CO + 2 H + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[2] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[20] -= qdot; - wdot[28] += qdot; + wdot[0] += 2.000000 * qdot; + wdot[2] -= qdot; + wdot[8] += qdot; + wdot[21] -= qdot; } { - // reaction 235: CH3CHO + H => CH3CO + H2 - const amrex::Real k_f = 23700000 * exp(-(1832.71509686079) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[28]); + // reaction 180: C2H6 + H => C2H5 + H2 + const amrex::Real k_f = 115 * exp((1.9) * logT - (3789.22149350954) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; wdot[1] += qdot; - wdot[28] -= qdot; - wdot[29] += qdot; + wdot[23] -= qdot; + wdot[24] += qdot; } { - // reaction 236: CH3CO + H2 => CH3CHO + H + // reaction 181: C2H5 + H2 => C2H6 + H const amrex::Real k_f = - 16390 * exp((0.633) * logT - (8856.61331816307) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[29]); + 0.01062 * exp((2.582) * logT - (4911.39465825406) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[28] += qdot; - wdot[29] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; } { - // reaction 237: CH3CHO + O => CH3CO + OH - const amrex::Real k_f = 5940000 * exp(-(940.008731723216) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[28]); + // reaction 182: C2H6 + O => C2H5 + OH + const amrex::Real k_f = + 3.55 * exp((2.4) * logT - (2933.75316164152) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] -= qdot; wdot[4] += qdot; - wdot[28] -= qdot; - wdot[29] += qdot; + wdot[23] -= qdot; + wdot[24] += qdot; } { - // reaction 238: CH3CO + OH => CH3CHO + O + // reaction 183: C2H5 + OH => C2H6 + O const amrex::Real k_f = - 2133 * exp((0.614) * logT - (7251.35215424601) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[29]); + 0.0001702 * exp((3.063) * logT - (3345.38439426978) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; wdot[4] -= qdot; - wdot[28] += qdot; - wdot[29] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; } { - // reaction 239: CH3CHO + OH => CH3CO + H2O - const amrex::Real k_f = 3370000 * exp(-(-311.491116133121) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[28]); + // reaction 184: C2H6 + OH => C2H5 + H2O + const amrex::Real k_f = + 14.8 * exp((1.9) * logT - (478.055832514484) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[5] += qdot; - wdot[28] -= qdot; - wdot[29] += qdot; + wdot[23] -= qdot; + wdot[24] += qdot; } { - // reaction 240: CH3CO + H2O => CH3CHO + OH + // reaction 185: C2H5 + H2O => C2H6 + OH const amrex::Real k_f = - 24720 * exp((0.527) * logT - (14205.8064756672) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[29]); + 0.0145 * exp((2.476) * logT - (9093.12515109128) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; wdot[5] -= qdot; - wdot[28] += qdot; - wdot[29] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; } { - // reaction 241: CH3CHO + O2 => CH3CO + HO2 - const amrex::Real k_f = 30100000 * exp(-(19700.9324662548) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[28]); + // reaction 186: C2H6 + O2 => C2H5 + HO2 + const amrex::Real k_f = 60300000 * exp(-(26101.8484552908) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; wdot[6] += qdot; - wdot[28] -= qdot; - wdot[29] += qdot; + wdot[23] -= qdot; + wdot[24] += qdot; } { - // reaction 242: CH3CO + HO2 => CH3CHO + O2 + // reaction 187: C2H5 + HO2 => C2H6 + O2 const amrex::Real k_f = - 109200 * exp((0.285) * logT - (-799.108065297895) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[29]); + 29210 * exp((0.334) * logT - (-298.407482822199) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; wdot[6] -= qdot; - wdot[28] += qdot; - wdot[29] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; } { - // reaction 243: CH3 + CH3CHO => CH3CO + CH4 + // reaction 188: C2H6 + CH3 => C2H5 + CH4 const amrex::Real k_f = - 7.08e-10 * exp((4.58) * logT - (989.323964972079) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[28]); + 1.51e-13 * exp((6) * logT - (3042.95117812114) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] += qdot; wdot[20] -= qdot; - wdot[28] -= qdot; - wdot[29] += qdot; + wdot[23] -= qdot; + wdot[24] += qdot; } { - // reaction 244: CH3CO + CH4 => CH3 + CH3CHO + // reaction 189: C2H5 + CH4 => C2H6 + CH3 const amrex::Real k_f = - 4.468e-10 * exp((4.767) * logT - (8786.16298495041) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[29]); + 1.273e-14 * exp((6.236) * logT - (4940.07800820493) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] -= qdot; wdot[20] += qdot; - wdot[28] += qdot; - wdot[29] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; } { - // reaction 245: CH3CHO + HO2 => CH3CO + H2O2 - const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[28]); + // reaction 190: C2H6 + HO2 => C2H5 + H2O2 + const amrex::Real k_f = + 3.46e-05 * exp((3.61) * logT - (8514.42598541586) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[6] -= qdot; wdot[7] += qdot; - wdot[28] -= qdot; - wdot[29] += qdot; + wdot[23] -= qdot; + wdot[24] += qdot; } { - // reaction 246: CH3CO + H2O2 => CH3CHO + HO2 + // reaction 191: C2H5 + H2O2 => C2H6 + HO2 const amrex::Real k_f = - 1205000 * exp((-0.062) * logT - (4970.27100815322) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[29]); + 1.849e-06 * exp((3.597) * logT - (1585.63571395067) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[6] += qdot; wdot[7] -= qdot; - wdot[28] += qdot; - wdot[29] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; } { - // reaction 247: CH3CHO + CH3O2 => CH3CO + CH3O2H - const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[28]); + // reaction 192: C2H6 + CH3O2 => C2H5 + CH3O2H + const amrex::Real k_f = + 1.94e-05 * exp((3.64) * logT - (8605.00498526071) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[17] += qdot; wdot[18] -= qdot; - wdot[28] -= qdot; - wdot[29] += qdot; + wdot[23] -= qdot; + wdot[24] += qdot; } { - // reaction 248: CH3CO + CH3O2H => CH3CHO + CH3O2 + // reaction 193: C2H5 + CH3O2H => C2H6 + CH3O2 const amrex::Real k_f = - 23440000 * exp((-0.507) * logT - (4167.64042619469) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[29]); + 2.017e-05 * exp((3.182) * logT - (872.577698505384) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[17] -= qdot; wdot[18] += qdot; - wdot[28] += qdot; - wdot[29] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; } { - // reaction 250: CH3CO + H => CH2CO + H2 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[0] * sc[29]); + // reaction 194: C2H6 + CH2(S) => C2H5 + CH3 + const amrex::Real k_f = 120000000; + const amrex::Real qf = k_f * (sc[22] * sc[23]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[29] -= qdot; - wdot[30] += qdot; + wdot[20] += qdot; + wdot[22] -= qdot; + wdot[23] -= qdot; + wdot[24] += qdot; } { - // reaction 251: CH2CO + H2 => CH3CO + H + // reaction 195: C2H5 + CH3 => C2H6 + CH2(S) const amrex::Real k_f = - 10370000 * exp((0.201) * logT - (30474.8012811338) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[30]); + 3203000 * exp((0.091) * logT - (8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[24]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[20] -= qdot; + wdot[22] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + } + + { + // reaction 197: CH3O2 + H2 => CH3O2H + H + const amrex::Real k_f = 150000000 * exp(-(13098.7298108969) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[18]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; } { - // reaction 252: CH3CO + O => CH2CO + OH - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[2] * sc[29]); + // reaction 198: CH3O2H + H => CH3O2 + H2 + const amrex::Real k_f = + 1688000000000 * exp((-1.14) * logT - (4244.12935939701) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[17]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[29] -= qdot; - wdot[30] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; } { - // reaction 253: CH2CO + OH => CH3CO + O + // reaction 199: C2H3 + C2H5 => 2 C2H4 const amrex::Real k_f = - 5381000 * exp((0.182) * logT - (29760.2336156911) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[30]); + 685900 * exp((0.11) * logT - (-2163.83166296029) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[24] -= qdot; + wdot[25] += 2.000000 * qdot; + wdot[26] -= qdot; } { - // reaction 254: CH3 + CH3CO => CH2CO + CH4 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[20] * sc[29]); + // reaction 200: 2 C2H4 => C2H3 + C2H5 + const amrex::Real k_f = 482000000 * exp(-(35995.0881050116) * invT); + const amrex::Real qf = k_f * ((sc[25] * sc[25])); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[24] += qdot; + wdot[25] -= 2.000000 * qdot; + wdot[26] += qdot; + } + + { + // reaction 201: C2H5 + CH3 => C2H4 + CH4 + const amrex::Real k_f = + 0.0118 * exp((2.45) * logT - (-1469.89588081559) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] += qdot; wdot[20] -= qdot; - wdot[29] -= qdot; - wdot[30] += qdot; + wdot[24] -= qdot; + wdot[25] += qdot; } { - // reaction 255: CH2CO + CH4 => CH3 + CH3CO + // reaction 202: C2H4 + CH4 => C2H5 + CH3 const amrex::Real k_f = - 23640000000 * exp((-0.245) * logT - (31249.7549464731) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[30]); + 2.39 * exp((2.4) * logT - (33559.5194425168) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] -= qdot; wdot[20] += qdot; - wdot[29] += qdot; - wdot[30] -= qdot; + wdot[24] += qdot; + wdot[25] -= qdot; } { - // reaction 257: CH2CO + H => CH3 + CO - const amrex::Real k_f = 11000000 * exp(-(1710.93666373605) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[30]); + // reaction 203: C2H5 + H => 2 CH3 + const amrex::Real k_f = 96900000 * exp(-(110.707666477038) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[8] += qdot; - wdot[20] += qdot; - wdot[30] -= qdot; + wdot[20] += 2.000000 * qdot; + wdot[24] -= qdot; } { - // reaction 258: CH3 + CO => CH2CO + H - const amrex::Real k_f = 2400000 * exp(-(20229.3099653497) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[20]); + // reaction 204: 2 CH3 => C2H5 + H + const amrex::Real k_f = + 2029 * exp((1.028) * logT - (5288.8071576076) * invT); + const amrex::Real qf = k_f * ((sc[20] * sc[20])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[8] -= qdot; - wdot[20] -= qdot; - wdot[30] += qdot; + wdot[20] -= 2.000000 * qdot; + wdot[24] += qdot; } { - // reaction 259: CH2CO + H => H2 + HCCO - const amrex::Real k_f = 200000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[30]); + // reaction 205: C2H5 + H => C2H4 + H2 + const amrex::Real k_f = 2000000; + const amrex::Real qf = k_f * (sc[0] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; wdot[1] += qdot; - wdot[30] -= qdot; - wdot[31] += qdot; + wdot[24] -= qdot; + wdot[25] += qdot; } { - // reaction 260: H2 + HCCO => CH2CO + H + // reaction 206: C2H4 + H2 => C2H5 + H const amrex::Real k_f = - 143400 * exp((0.47) * logT - (2274.53932943733) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[31]); + 444000 * exp((0.396) * logT - (34253.9584413273) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[30] += qdot; - wdot[31] -= qdot; + wdot[24] += qdot; + wdot[25] -= qdot; } { - // reaction 261: CH2CO + O => CH2 + CO2 - const amrex::Real k_f = 1750000 * exp(-(679.342498836372) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[30]); + // reaction 207: C2H5 + O => CH3CHO + H + const amrex::Real k_f = 110000000; + const amrex::Real qf = k_f * (sc[2] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] += qdot; wdot[2] -= qdot; - wdot[9] += qdot; - wdot[21] += qdot; - wdot[30] -= qdot; + wdot[24] -= qdot; + wdot[28] += qdot; } { - // reaction 262: CH2 + CO2 => CH2CO + O + // reaction 208: CH3CHO + H => C2H5 + O const amrex::Real k_f = - 2854 * exp((0.809) * logT - (24879.0319573853) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[21]); + 103300000000 * exp((-0.5) * logT - (38959.0342666014) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; wdot[2] += qdot; - wdot[9] -= qdot; - wdot[21] -= qdot; - wdot[30] += qdot; + wdot[24] += qdot; + wdot[28] -= qdot; } { - // reaction 263: CH2CO + O => HCCO + OH - const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[30]); + // reaction 209: C2H5 + HO2 => C2H5O + OH + const amrex::Real k_f = 11000000; + const amrex::Real qf = k_f * (sc[6] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; wdot[4] += qdot; - wdot[30] -= qdot; - wdot[31] += qdot; + wdot[6] -= qdot; + wdot[24] -= qdot; + wdot[32] += qdot; } { - // reaction 264: HCCO + OH => CH2CO + O + // reaction 210: C2H5O + OH => C2H5 + HO2 const amrex::Real k_f = - 3723 * exp((0.452) * logT - (1563.99739732107) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[31]); + 9680000000 * exp((-0.723) * logT - (13913.9408095005) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[32]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; wdot[4] -= qdot; - wdot[30] += qdot; - wdot[31] -= qdot; + wdot[6] += qdot; + wdot[24] += qdot; + wdot[32] -= qdot; } { - // reaction 265: CH2CO + OH => H2O + HCCO - const amrex::Real k_f = 10000000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[30]); + // reaction 211: C2H5 + CH3O2 => C2H5O + CH3O + const amrex::Real k_f = 8000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[30] -= qdot; - wdot[31] += qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + wdot[24] -= qdot; + wdot[32] += qdot; } { - // reaction 266: H2O + HCCO => CH2CO + OH + // reaction 212: C2H5O + CH3O => C2H5 + CH3O2 const amrex::Real k_f = - 76040 * exp((0.365) * logT - (6748.13548844129) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[31]); + 440400000 * exp((-0.425) * logT - (15544.3628067078) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[32]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[30] += qdot; - wdot[31] -= qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + wdot[24] += qdot; + wdot[32] -= qdot; } { - // reaction 267: CH2CO + OH => CH2OH + CO - const amrex::Real k_f = 2000000 * exp(-(-508.248832462767) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[30]); + // reaction 213: C2H5O + O2 => CH3CHO + HO2 + const amrex::Real k_f = 42800 * exp(-(552.028682387778) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[32]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[8] += qdot; - wdot[15] += qdot; - wdot[30] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[28] += qdot; + wdot[32] -= qdot; } { - // reaction 268: CH2OH + CO => CH2CO + OH + // reaction 214: CH3CHO + HO2 => C2H5O + O2 const amrex::Real k_f = - 8170 * exp((0.494) * logT - (12343.9048121898) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[15]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[8] -= qdot; - wdot[15] -= qdot; - wdot[30] += qdot; - } - - { - // reaction 269: CH2(S) + CH2CO => C2H4 + CO - const amrex::Real k_f = 160000000; - const amrex::Real qf = k_f * (sc[22] * sc[30]); + 132.2 * exp((0.615) * logT - (17174.7848039151) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[22] -= qdot; - wdot[25] += qdot; - wdot[30] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[28] -= qdot; + wdot[32] += qdot; } { - // reaction 270: C2H4 + CO => CH2(S) + CH2CO + // reaction 215: C2H5O => CH2O + CH3 const amrex::Real k_f = - 375000000 * exp((0.217) * logT - (52032.603244208) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[25]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[22] += qdot; - wdot[25] -= qdot; - wdot[30] += qdot; - } - - { - // reaction 271: HCCO + OH => 2 CO + H2 - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[4] * sc[31]); + 1.321e+20 * exp((-2.018) * logT - (10441.7458154479) * invT); + const amrex::Real qf = k_f * (sc[32]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[1] += qdot; - wdot[4] -= qdot; - wdot[8] += 2.000000 * qdot; - wdot[31] -= qdot; + wdot[10] += qdot; + wdot[20] += qdot; + wdot[32] -= qdot; } { - // reaction 272: H + HCCO => CH2(S) + CO - const amrex::Real k_f = 11000000; - const amrex::Real qf = k_f * (sc[0] * sc[31]); + // reaction 216: CH2O + CH3 => C2H5O + const amrex::Real k_f = 300000 * exp(-(3188.3807945387) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[8] += qdot; - wdot[22] += qdot; - wdot[31] -= qdot; + wdot[10] -= qdot; + wdot[20] -= qdot; + wdot[32] += qdot; } { - // reaction 273: CH2(S) + CO => H + HCCO + // reaction 217: C2H5O => CH3CHO + H const amrex::Real k_f = - 40.61 * exp((1.561) * logT - (9329.6369840195) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[22]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[8] -= qdot; - wdot[22] -= qdot; - wdot[31] += qdot; - } - - { - // reaction 274: HCCO + O => 2 CO + H - const amrex::Real k_f = 80000000; - const amrex::Real qf = k_f * (sc[2] * sc[31]); + 5.428e+15 * exp((-0.687) * logT - (11186.5064808389) * invT); + const amrex::Real qf = k_f * (sc[32]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[2] -= qdot; - wdot[8] += 2.000000 * qdot; - wdot[31] -= qdot; - } - - { - // reaction 275: HCCO + O2 => 2 CO + OH - const amrex::Real k_f = 42000 * exp(-(427.734165934012) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[31]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[8] += 2.000000 * qdot; - wdot[31] -= qdot; + wdot[28] += qdot; + wdot[32] -= qdot; } { - // reaction 278: C2H4 + H => C2H3 + H2 - const amrex::Real k_f = - 50.7 * exp((1.93) * logT - (6516.65582217112) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[25]); + // reaction 218: CH3CHO + H => C2H5O + const amrex::Real k_f = 8000000 * exp(-(3220.58666115021) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[25] -= qdot; - wdot[26] += qdot; + wdot[28] -= qdot; + wdot[32] += qdot; } { - // reaction 279: C2H3 + H2 => C2H4 + H + // reaction 219: C2H5O2 => C2H5 + O2 const amrex::Real k_f = - 0.01602 * exp((2.436) * logT - (2611.6944955265) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[26]); + 1.312e+62 * exp((-14.784) * logT - (24748.1956242761) * invT); + const amrex::Real qf = k_f * (sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[25] += qdot; - wdot[26] -= qdot; + wdot[3] += qdot; + wdot[24] += qdot; + wdot[33] -= qdot; } { - // reaction 280: C2H4 + O => CH3 + HCO + // reaction 220: C2H5 + O2 => C2H5O2 const amrex::Real k_f = - 8.564 * exp((1.88) * logT - (92.0886498422637) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[25]); + 2.876e+50 * exp((-13.82) * logT - (7357.027654065) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[11] += qdot; - wdot[20] += qdot; - wdot[25] -= qdot; + wdot[3] -= qdot; + wdot[24] -= qdot; + wdot[33] += qdot; } { - // reaction 281: CH3 + HCO => C2H4 + O + // reaction 221: C2H5 + O2 => C2H4 + HO2 const amrex::Real k_f = - 0.0003297 * exp((2.602) * logT - (13154.0836441354) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[20]); + 756100000 * exp((-1.01) * logT - (2389.77594590661) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[11] -= qdot; - wdot[20] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[24] -= qdot; wdot[25] += qdot; } { - // reaction 282: C2H4 + OH => C2H3 + H2O - const amrex::Real k_f = 1.8 * exp((2) * logT - (1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[25]); + // reaction 222: C2H4 + HO2 => C2H5 + O2 + const amrex::Real k_f = + 880200000 * exp((-0.962) * logT - (9123.31815103957) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[24] += qdot; wdot[25] -= qdot; - wdot[26] += qdot; } { - // reaction 283: C2H3 + H2O => C2H4 + OH + // reaction 223: C2H5 + O2 => C2H4 + HO2 const amrex::Real k_f = - 0.006029 * exp((2.4) * logT - (4846.98292503106) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[26]); + 4e-07 * exp((3.88) * logT - (6853.81098826028) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[24] -= qdot; wdot[25] += qdot; - wdot[26] -= qdot; } { - // reaction 284: C2H4 + CH3 => C2H3 + CH4 + // reaction 224: C2H4 + HO2 => C2H5 + O2 const amrex::Real k_f = - 6.62e-06 * exp((3.7) * logT - (4780.55832514484) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[25]); + 4.656e-07 * exp((3.928) * logT - (13586.8499767274) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[24] += qdot; wdot[25] -= qdot; - wdot[26] += qdot; } { - // reaction 285: C2H3 + CH4 => C2H4 + CH3 + // reaction 225: C2H5 + O2 => CH3CHO + OH const amrex::Real k_f = - 1.908e-06 * exp((3.76) * logT - (1650.55066383948) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[26]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[25] += qdot; - wdot[26] -= qdot; - } - - { - // reaction 286: C2H4 + O2 => C2H3 + HO2 - const amrex::Real k_f = 40000000 * exp(-(29287.2099498347) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[25]); + 0.0008265 * exp((2.41) * logT - (2659.50007877794) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[6] += qdot; - wdot[25] -= qdot; - wdot[26] += qdot; + wdot[4] += qdot; + wdot[24] -= qdot; + wdot[28] += qdot; } { - // reaction 287: C2H3 + HO2 => C2H4 + O2 + // reaction 226: CH3CHO + OH => C2H5 + O2 const amrex::Real k_f = - 66260 * exp((0.158) * logT - (-2138.16761300425) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[26]); + 0.002247 * exp((2.301) * logT - (33197.2034431374) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[6] -= qdot; - wdot[25] += qdot; - wdot[26] -= qdot; + wdot[4] -= qdot; + wdot[24] += qdot; + wdot[28] -= qdot; } { - // reaction 288: C2H4 + CH3O2 => C2H3 + CH3O2H - const amrex::Real k_f = 2230000 * exp(-(8650.29448518313) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[25]); + // reaction 227: C2H5O2 => CH3CHO + OH + const amrex::Real k_f = + 2.52e+41 * exp((-10.2) * logT - (21995.6004623243) * invT); + const amrex::Real qf = k_f * (sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[25] -= qdot; - wdot[26] += qdot; + wdot[4] += qdot; + wdot[28] += qdot; + wdot[33] -= qdot; } { - // reaction 289: C2H3 + CH3O2H => C2H4 + CH3O2 + // reaction 228: CH3CHO + OH => C2H5O2 const amrex::Real k_f = - 7929000 * exp((-0.634) * logT - (-4109.77050962715) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[26]); + 1.502e+30 * exp((-9.345) * logT - (35144.6519398016) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[25] += qdot; - wdot[26] -= qdot; + wdot[4] -= qdot; + wdot[28] -= qdot; + wdot[33] += qdot; } { - // reaction 290: CH2(S) + CH3 => C2H4 + H - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[20] * sc[22]); + // reaction 229: C2H5O2 => C2H4 + HO2 + const amrex::Real k_f = + 1.815e+38 * exp((-8.45) * logT - (19066.8794673408) * invT); + const amrex::Real qf = k_f * (sc[33]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[20] -= qdot; - wdot[22] -= qdot; + wdot[6] += qdot; wdot[25] += qdot; + wdot[33] -= qdot; } { - // reaction 291: C2H4 + H => CH2(S) + CH3 + // reaction 230: C2H4 + HO2 => C2H5O2 const amrex::Real k_f = - 61280000000000 * exp((-1.223) * logT - (36759.9774370348) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[25]); + 4.632e+26 * exp((-7.438) * logT - (8403.71831893882) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[20] += qdot; - wdot[22] += qdot; + wdot[6] -= qdot; wdot[25] -= qdot; + wdot[33] += qdot; } { - // reaction 293: C2H3 + O2 => C2H2 + HO2 - const amrex::Real k_f = - 2.12e-12 * exp((6) * logT - (4772.50685849196) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[26]); + // reaction 231: C2H3O1-2 => CH3CO + const amrex::Real k_f = 850000000000000 * exp(-(7045.03332126608) * invT); + const amrex::Real qf = k_f * (sc[34]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[26] -= qdot; - wdot[27] += qdot; + wdot[29] += qdot; + wdot[34] -= qdot; } { - // reaction 294: C2H2 + HO2 => C2H3 + O2 + // reaction 232: CH3CO => C2H3O1-2 const amrex::Real k_f = - 1.087e-11 * exp((5.905) * logT - (12092.2964792874) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[27]); + 100200000000000 * exp((0.041) * logT - (24511.6837913479) * invT); + const amrex::Real qf = k_f * (sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[26] += qdot; - wdot[27] -= qdot; + wdot[29] -= qdot; + wdot[34] += qdot; } { - // reaction 295: C2H3 + O2 => CH2O + HCO + // reaction 233: CH3CHO => CH3 + HCO const amrex::Real k_f = - 8.5e+22 * exp((-5.312) * logT - (3270.90832773068) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[26]); + 7.687e+20 * exp((-1.342) * logT - (43754.6890917204) * invT); + const amrex::Real qf = k_f * (sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[10] += qdot; wdot[11] += qdot; - wdot[26] -= qdot; + wdot[20] += qdot; + wdot[28] -= qdot; } { - // reaction 296: CH2O + HCO => C2H3 + O2 - const amrex::Real k_f = - 3.994e+21 * exp((-4.883) * logT - (47025.5974194511) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[11]); + // reaction 234: CH3 + HCO => CH3CHO + const amrex::Real k_f = 17500000; + const amrex::Real qf = k_f * (sc[11] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[10] -= qdot; wdot[11] -= qdot; - wdot[26] += qdot; + wdot[20] -= qdot; + wdot[28] += qdot; } { - // reaction 297: C2H3 + CH3 => C2H2 + CH4 - const amrex::Real k_f = 392000; - const amrex::Real qf = k_f * (sc[20] * sc[26]); + // reaction 235: CH3CHO + H => CH3CO + H2 + const amrex::Real k_f = 23700000 * exp(-(1832.71509686079) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[26] -= qdot; - wdot[27] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[28] -= qdot; + wdot[29] += qdot; } { - // reaction 298: C2H2 + CH4 => C2H3 + CH3 + // reaction 236: CH3CO + H2 => CH3CHO + H const amrex::Real k_f = - 349700000 * exp((-0.193) * logT - (35617.6756056581) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[27]); + 16390 * exp((0.633) * logT - (8856.61331816307) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[26] += qdot; - wdot[27] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[28] += qdot; + wdot[29] -= qdot; } { - // reaction 299: C2H3 + H => C2H2 + H2 - const amrex::Real k_f = 96400000; - const amrex::Real qf = k_f * (sc[0] * sc[26]); + // reaction 237: CH3CHO + O => CH3CO + OH + const amrex::Real k_f = 5940000 * exp(-(940.008731723216) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[26] -= qdot; - wdot[27] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[28] -= qdot; + wdot[29] += qdot; } { - // reaction 300: C2H2 + H2 => C2H3 + H + // reaction 238: CH3CO + OH => CH3CHO + O const amrex::Real k_f = - 94270000 * exp((0.253) * logT - (34842.7219403188) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[27]); + 2133 * exp((0.614) * logT - (7251.35215424601) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[26] += qdot; - wdot[27] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[28] += qdot; + wdot[29] -= qdot; } { - // reaction 301: C2H3 + OH => C2H2 + H2O - const amrex::Real k_f = 5000000; - const amrex::Real qf = k_f * (sc[4] * sc[26]); + // reaction 239: CH3CHO + OH => CH3CO + H2O + const amrex::Real k_f = 3370000 * exp(-(-311.491116133121) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[5] += qdot; - wdot[26] -= qdot; - wdot[27] += qdot; + wdot[28] -= qdot; + wdot[29] += qdot; } { - // reaction 302: C2H2 + H2O => C2H3 + OH + // reaction 240: CH3CO + H2O => CH3CHO + OH const amrex::Real k_f = - 51840000 * exp((0.147) * logT - (42335.6180941511) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[27]); + 24720 * exp((0.527) * logT - (14205.8064756672) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; wdot[5] -= qdot; - wdot[26] += qdot; - wdot[27] -= qdot; + wdot[28] += qdot; + wdot[29] -= qdot; } { - // reaction 303: C2H2 + O2 => HCCO + OH - const amrex::Real k_f = 200 * exp((1.5) * logT - (15146.8216407221) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[27]); + // reaction 241: CH3CHO + O2 => CH3CO + HO2 + const amrex::Real k_f = 30100000 * exp(-(19700.9324662548) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[4] += qdot; - wdot[27] -= qdot; - wdot[31] += qdot; + wdot[6] += qdot; + wdot[28] -= qdot; + wdot[29] += qdot; } { - // reaction 304: HCCO + OH => C2H2 + O2 + // reaction 242: CH3CO + HO2 => CH3CHO + O2 const amrex::Real k_f = - 2.039 * exp((1.541) * logT - (16238.8018055183) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[31]); + 109200 * exp((0.285) * logT - (-799.108065297895) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[4] -= qdot; - wdot[27] += qdot; - wdot[31] -= qdot; + wdot[6] -= qdot; + wdot[28] += qdot; + wdot[29] -= qdot; } { - // reaction 305: C2H2 + O => CH2 + CO - const amrex::Real k_f = 6.94 * exp((2) * logT - (956.111665028967) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[27]); + // reaction 243: CH3 + CH3CHO => CH3CO + CH4 + const amrex::Real k_f = + 7.08e-10 * exp((4.58) * logT - (989.323964972079) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[8] += qdot; - wdot[21] += qdot; - wdot[27] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[28] -= qdot; + wdot[29] += qdot; } { - // reaction 306: CH2 + CO => C2H2 + O + // reaction 244: CH3CO + CH4 => CH3 + CH3CHO const amrex::Real k_f = - 4.05e-05 * exp((3.198) * logT - (24335.5579583162) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[21]); + 4.468e-10 * exp((4.767) * logT - (8786.16298495041) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[8] -= qdot; - wdot[21] -= qdot; - wdot[27] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[28] += qdot; + wdot[29] -= qdot; } { - // reaction 307: C2H2 + O => H + HCCO - const amrex::Real k_f = 13.5 * exp((2) * logT - (956.111665028967) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[27]); + // reaction 245: CH3CHO + HO2 => CH3CO + H2O2 + const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[27] -= qdot; - wdot[31] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[28] -= qdot; + wdot[29] += qdot; } { - // reaction 308: H + HCCO => C2H2 + O + // reaction 246: CH3CO + H2O2 => CH3CHO + HO2 const amrex::Real k_f = - 47.55 * exp((1.65) * logT - (10466.9066487382) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[31]); + 1205000 * exp((-0.062) * logT - (4970.27100815322) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[27] += qdot; - wdot[31] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[28] += qdot; + wdot[29] -= qdot; } { - // reaction 309: C2H2 + OH => CH2CO + H - const amrex::Real k_f = 32360000 * exp(-(6038.59998965664) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[27]); + // reaction 247: CH3CHO + CH3O2 => CH3CO + CH3O2H + const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[4] -= qdot; - wdot[27] -= qdot; - wdot[30] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[28] -= qdot; + wdot[29] += qdot; } { - // reaction 310: CH2CO + H => C2H2 + OH + // reaction 248: CH3CO + CH3O2H => CH3CHO + CH3O2 const amrex::Real k_f = - 306100000000 * exp((-0.802) * logT - (18010.1244691509) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[30]); + 23440000 * exp((-0.507) * logT - (4167.64042619469) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[29]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[28] += qdot; + wdot[29] -= qdot; + } + + { + // reaction 250: CH3CO + H => CH2CO + H2 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[0] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[4] += qdot; - wdot[27] += qdot; - wdot[30] -= qdot; + wdot[1] += qdot; + wdot[29] -= qdot; + wdot[30] += qdot; } { - // reaction 311: C2H2 + OH => CH3 + CO + // reaction 251: CH2CO + H2 => CH3CO + H const amrex::Real k_f = - 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[27]); + 10370000 * exp((0.201) * logT - (30474.8012811338) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[8] += qdot; - wdot[20] += qdot; - wdot[27] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[29] += qdot; + wdot[30] -= qdot; } { - // reaction 312: CH3 + CO => C2H2 + OH - const amrex::Real k_f = - 3.495e-12 * exp((4.638) * logT - (26227.652621742) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[20]); + // reaction 252: CH3CO + O => CH2CO + OH + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[2] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; wdot[4] += qdot; - wdot[8] -= qdot; - wdot[20] -= qdot; - wdot[27] += qdot; + wdot[29] -= qdot; + wdot[30] += qdot; } { - // reaction 314: CH3COCH3 + OH => CH3COCH2 + H2O + // reaction 253: CH2CO + OH => CH3CO + O const amrex::Real k_f = - 0.125 * exp((2.483) * logT - (223.9314162831) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[35]); + 5381000 * exp((0.182) * logT - (29760.2336156911) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[2] += qdot; wdot[4] -= qdot; - wdot[5] += qdot; - wdot[35] -= qdot; - wdot[36] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; } { - // reaction 315: CH3COCH2 + H2O => CH3COCH3 + OH - const amrex::Real k_f = - 0.0862 * exp((2.322) * logT - (12434.4838120346) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[36]); + // reaction 254: CH3 + CH3CO => CH2CO + CH4 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[20] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[29] -= qdot; + wdot[30] += qdot; } { - // reaction 316: CH3COCH3 + H => CH3COCH2 + H2 + // reaction 255: CH2CO + CH4 => CH3 + CH3CO const amrex::Real k_f = - 0.98 * exp((2.43) * logT - (2596.59799555235) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[35]); + 23640000000 * exp((-0.245) * logT - (31249.7549464731) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[30]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[29] += qdot; + wdot[30] -= qdot; + } + + { + // reaction 257: CH2CO + H => CH3 + CO + const amrex::Real k_f = 11000000 * exp(-(1710.93666373605) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[35] -= qdot; - wdot[36] += qdot; + wdot[8] += qdot; + wdot[20] += qdot; + wdot[30] -= qdot; } { - // reaction 317: CH3COCH2 + H2 => CH3COCH3 + H - const amrex::Real k_f = - 0.06374 * exp((2.375) * logT - (7311.73815414258) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[36]); + // reaction 258: CH3 + CO => CH2CO + H + const amrex::Real k_f = 2400000 * exp(-(20229.3099653497) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[1] -= qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[8] -= qdot; + wdot[20] -= qdot; + wdot[30] += qdot; } { - // reaction 318: CH3COCH3 + O => CH3COCH2 + OH - const amrex::Real k_f = - 513000 * exp((0.211) * logT - (2460.72949578508) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[35]); + // reaction 259: CH2CO + H => H2 + HCCO + const amrex::Real k_f = 200000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[35] -= qdot; - wdot[36] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[30] -= qdot; + wdot[31] += qdot; } { - // reaction 319: CH3COCH2 + OH => CH3COCH3 + O + // reaction 260: H2 + HCCO => CH2CO + H const amrex::Real k_f = - 17320 * exp((0.137) * logT - (6466.33415559065) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[36]); + 143400 * exp((0.47) * logT - (2274.53932943733) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[30] += qdot; + wdot[31] -= qdot; } { - // reaction 320: CH3 + CH3COCH3 => CH3COCH2 + CH4 - const amrex::Real k_f = 396000 * exp(-(4923.47185823338) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[35]); + // reaction 261: CH2CO + O => CH2 + CO2 + const amrex::Real k_f = 1750000 * exp(-(679.342498836372) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[35] -= qdot; - wdot[36] += qdot; + wdot[2] -= qdot; + wdot[9] += qdot; + wdot[21] += qdot; + wdot[30] -= qdot; } { - // reaction 321: CH3COCH2 + CH4 => CH3 + CH3COCH3 + // reaction 262: CH2 + CO2 => CH2CO + O const amrex::Real k_f = - 23500000 * exp((-0.501) * logT - (10411.5528154997) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[36]); + 2854 * exp((0.809) * logT - (24879.0319573853) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[2] += qdot; + wdot[9] -= qdot; + wdot[21] -= qdot; + wdot[30] += qdot; } { - // reaction 322: CH3COCH3 + O2 => CH3COCH2 + HO2 - const amrex::Real k_f = 60300000 * exp(-(24406.0082915289) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[35]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[35] -= qdot; - wdot[36] += qdot; + // reaction 263: CH2CO + O => HCCO + OH + const amrex::Real k_f = 10000000 * exp(-(4025.73332643776) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[30]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[30] -= qdot; + wdot[31] += qdot; } { - // reaction 323: CH3COCH2 + HO2 => CH3COCH3 + O2 + // reaction 264: HCCO + OH => CH2CO + O const amrex::Real k_f = - 20570000 * exp((-0.403) * logT - (1600.73221392481) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[36]); + 3723 * exp((0.452) * logT - (1563.99739732107) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[30] += qdot; + wdot[31] -= qdot; } { - // reaction 324: CH3COCH3 + HO2 => CH3COCH2 + H2O2 - const amrex::Real k_f = 17000000 * exp(-(10295.8129823646) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[35]); + // reaction 265: CH2CO + OH => H2O + HCCO + const amrex::Real k_f = 10000000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[35] -= qdot; - wdot[36] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[30] -= qdot; + wdot[31] += qdot; } { - // reaction 325: CH3COCH2 + H2O2 => CH3COCH3 + HO2 + // reaction 266: H2O + HCCO => CH2CO + OH const amrex::Real k_f = - 639700000 * exp((-0.75) * logT - (6959.48648807927) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[36]); + 76040 * exp((0.365) * logT - (6748.13548844129) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[35] += qdot; - wdot[36] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[30] += qdot; + wdot[31] -= qdot; } { - // reaction 326: CH3COCH3 + CH3O2 => CH3COCH2 + CH3O2H - const amrex::Real k_f = 17000000 * exp(-(10295.8129823646) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[35]); + // reaction 267: CH2CO + OH => CH2OH + CO + const amrex::Real k_f = 2000000 * exp(-(-508.248832462767) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[35] -= qdot; - wdot[36] += qdot; + wdot[4] -= qdot; + wdot[8] += qdot; + wdot[15] += qdot; + wdot[30] -= qdot; } { - // reaction 327: CH3COCH2 + CH3O2H => CH3COCH3 + CH3O2 + // reaction 268: CH2OH + CO => CH2CO + OH const amrex::Real k_f = - 12450000000 * exp((-1.195) * logT - (6154.33982279172) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[36]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[35] += qdot; - wdot[36] -= qdot; - } - - { - // reaction 328: CH3COCH2 => CH2CO + CH3 - const amrex::Real k_f = 100000000000000 * exp(-(15599.7166399463) * invT); - const amrex::Real qf = k_f * (sc[36]); + 8170 * exp((0.494) * logT - (12343.9048121898) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[15]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; + wdot[4] += qdot; + wdot[8] -= qdot; + wdot[15] -= qdot; wdot[30] += qdot; - wdot[36] -= qdot; } { - // reaction 329: CH2CO + CH3 => CH3COCH2 - const amrex::Real k_f = 100000 * exp(-(3019.29999482832) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[30]); + // reaction 269: CH2(S) + CH2CO => C2H4 + CO + const amrex::Real k_f = 160000000; + const amrex::Real qf = k_f * (sc[22] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; + wdot[8] += qdot; + wdot[22] -= qdot; + wdot[25] += qdot; wdot[30] -= qdot; - wdot[36] += qdot; } { - // reaction 330: C2H3CHO => C2H3 + HCO + // reaction 270: C2H4 + CO => CH2(S) + CH2CO const amrex::Real k_f = - 2.003e+24 * exp((-2.135) * logT - (52032.603244208) * invT); - const amrex::Real qf = k_f * (sc[37]); + 375000000 * exp((0.217) * logT - (52032.603244208) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[26] += qdot; - wdot[37] -= qdot; + wdot[8] -= qdot; + wdot[22] += qdot; + wdot[25] -= qdot; + wdot[30] += qdot; } { - // reaction 331: C2H3 + HCO => C2H3CHO - const amrex::Real k_f = 18100000; - const amrex::Real qf = k_f * (sc[11] * sc[26]); + // reaction 271: HCCO + OH => 2 CO + H2 + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[4] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[26] -= qdot; - wdot[37] += qdot; + wdot[1] += qdot; + wdot[4] -= qdot; + wdot[8] += 2.000000 * qdot; + wdot[31] -= qdot; } { - // reaction 332: C2H3CHO + H => C2H3CO + H2 - const amrex::Real k_f = 13400000 * exp(-(1660.61499715557) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[37]); + // reaction 272: H + HCCO => CH2(S) + CO + const amrex::Real k_f = 11000000; + const amrex::Real qf = k_f * (sc[0] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[37] -= qdot; - wdot[38] += qdot; + wdot[8] += qdot; + wdot[22] += qdot; + wdot[31] -= qdot; } { - // reaction 333: C2H3CO + H2 => C2H3CHO + H + // reaction 273: CH2(S) + CO => H + HCCO const amrex::Real k_f = - 33110 * exp((0.613) * logT - (11412.953980451) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[38]); + 40.61 * exp((1.561) * logT - (9329.6369840195) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[1] -= qdot; - wdot[37] += qdot; - wdot[38] -= qdot; + wdot[8] -= qdot; + wdot[22] -= qdot; + wdot[31] += qdot; } { - // reaction 334: C2H3CHO + O => C2H3CO + OH - const amrex::Real k_f = 5940000 * exp(-(940.008731723216) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[37]); + // reaction 274: HCCO + O => 2 CO + H + const amrex::Real k_f = 80000000; + const amrex::Real qf = k_f * (sc[2] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] += qdot; wdot[2] -= qdot; - wdot[4] += qdot; - wdot[37] -= qdot; - wdot[38] += qdot; + wdot[8] += 2.000000 * qdot; + wdot[31] -= qdot; } { - // reaction 335: C2H3CO + OH => C2H3CHO + O - const amrex::Real k_f = - 7618 * exp((0.594) * logT - (9983.81864956564) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[38]); + // reaction 275: HCCO + O2 => 2 CO + OH + const amrex::Real k_f = 42000 * exp(-(427.734165934012) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[37] += qdot; - wdot[38] -= qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[8] += 2.000000 * qdot; + wdot[31] -= qdot; } { - // reaction 336: C2H3CHO + OH => C2H3CO + H2O + // reaction 278: C2H4 + H => C2H3 + H2 const amrex::Real k_f = - 9.24 * exp((1.5) * logT - (-484.09443250414) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[37]); + 50.7 * exp((1.93) * logT - (6516.65582217112) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[37] -= qdot; - wdot[38] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[25] -= qdot; + wdot[26] += qdot; } { - // reaction 337: C2H3CO + H2O => C2H3CHO + OH + // reaction 279: C2H3 + H2 => C2H4 + H const amrex::Real k_f = - 0.242 * exp((2.007) * logT - (16762.1471379552) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[38]); + 0.01602 * exp((2.436) * logT - (2611.6944955265) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[37] += qdot; - wdot[38] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; } { - // reaction 338: C2H3CHO + O2 => C2H3CO + HO2 - const amrex::Real k_f = 10050000 * exp(-(20480.9182982521) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[37]); + // reaction 280: C2H4 + O => CH3 + HCO + const amrex::Real k_f = + 8.564 * exp((1.88) * logT - (92.0886498422637) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[37] -= qdot; - wdot[38] += qdot; + wdot[2] -= qdot; + wdot[11] += qdot; + wdot[20] += qdot; + wdot[25] -= qdot; } { - // reaction 339: C2H3CO + HO2 => C2H3CHO + O2 + // reaction 281: CH3 + HCO => C2H4 + O const amrex::Real k_f = - 130200 * exp((0.265) * logT - (2712.84104535324) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[38]); + 0.0003297 * exp((2.602) * logT - (13154.0836441354) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[37] += qdot; - wdot[38] -= qdot; + wdot[2] += qdot; + wdot[11] -= qdot; + wdot[20] -= qdot; + wdot[25] += qdot; } { - // reaction 340: C2H3CHO + HO2 => C2H3CO + H2O2 - const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[37]); + // reaction 282: C2H4 + OH => C2H3 + H2O + const amrex::Real k_f = 1.8 * exp((2) * logT - (1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[37] -= qdot; - wdot[38] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[25] -= qdot; + wdot[26] += qdot; } { - // reaction 341: C2H3CO + H2O2 => C2H3CHO + HO2 + // reaction 283: C2H3 + H2O => C2H4 + OH const amrex::Real k_f = - 4303000 * exp((-0.082) * logT - (7699.21498681221) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[38]); + 0.006029 * exp((2.4) * logT - (4846.98292503106) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[37] += qdot; - wdot[38] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; } { - // reaction 342: C2H3CHO + CH3 => C2H3CO + CH4 + // reaction 284: C2H4 + CH3 => C2H3 + CH4 const amrex::Real k_f = - 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[37]); + 6.62e-06 * exp((3.7) * logT - (4780.55832514484) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] += qdot; wdot[20] -= qdot; - wdot[37] -= qdot; - wdot[38] += qdot; + wdot[25] -= qdot; + wdot[26] += qdot; } { - // reaction 343: C2H3CO + CH4 => C2H3CHO + CH3 + // reaction 285: C2H3 + CH4 => C2H4 + CH3 const amrex::Real k_f = - 5.878 * exp((1.947) * logT - (13501.3031435406) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[38]); + 1.908e-06 * exp((3.76) * logT - (1650.55066383948) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] -= qdot; wdot[20] += qdot; - wdot[37] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 344: C2H3 + C2H3CHO => C2H3CO + C2H4 - const amrex::Real k_f = 1740000 * exp(-(4247.14865939183) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[37]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; wdot[25] += qdot; wdot[26] -= qdot; - wdot[37] -= qdot; - wdot[38] += qdot; } { - // reaction 345: C2H3CO + C2H4 => C2H3 + C2H3CHO - const amrex::Real k_f = 10000000 * exp(-(14090.0666425322) * invT); - const amrex::Real qf = k_f * (sc[25] * sc[38]); + // reaction 286: C2H4 + O2 => C2H3 + HO2 + const amrex::Real k_f = 40000000 * exp(-(29287.2099498347) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; wdot[25] -= qdot; wdot[26] += qdot; - wdot[37] += qdot; - wdot[38] -= qdot; - } - - { - // reaction 346: C2H3CHO + CH3O2 => C2H3CO + CH3O2H - const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[37]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[37] -= qdot; - wdot[38] += qdot; } { - // reaction 347: C2H3CO + CH3O2H => C2H3CHO + CH3O2 + // reaction 287: C2H3 + HO2 => C2H4 + O2 const amrex::Real k_f = - 83710000 * exp((-0.527) * logT - (6899.10048818271) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[38]); + 66260 * exp((0.158) * logT - (-2138.16761300425) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[37] += qdot; - wdot[38] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; } { - // reaction 348: C2H3CO => C2H3 + CO - const amrex::Real k_f = - 1.37e+21 * exp((-2.179) * logT - (19831.768799364) * invT); - const amrex::Real qf = k_f * (sc[38]); + // reaction 288: C2H4 + CH3O2 => C2H3 + CH3O2H + const amrex::Real k_f = 2230000 * exp(-(8650.29448518313) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[25] -= qdot; wdot[26] += qdot; - wdot[38] -= qdot; } { - // reaction 349: C2H3 + CO => C2H3CO - const amrex::Real k_f = 151000 * exp(-(2420.4721625207) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[26]); + // reaction 289: C2H3 + CH3O2H => C2H4 + CH3O2 + const amrex::Real k_f = + 7929000 * exp((-0.634) * logT - (-4109.77050962715) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[25] += qdot; wdot[26] -= qdot; - wdot[38] += qdot; } { - // reaction 350: C2H5CO => C2H5 + CO - const amrex::Real k_f = - 2.46e+23 * exp((-3.208) * logT - (8831.45248487283) * invT); - const amrex::Real qf = k_f * (sc[39]); + // reaction 290: CH2(S) + CH3 => C2H4 + H + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[20] * sc[22]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[24] += qdot; - wdot[39] -= qdot; + wdot[0] += qdot; + wdot[20] -= qdot; + wdot[22] -= qdot; + wdot[25] += qdot; } { - // reaction 351: C2H5 + CO => C2H5CO - const amrex::Real k_f = 151000 * exp(-(2420.4721625207) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[24]); + // reaction 291: C2H4 + H => CH2(S) + CH3 + const amrex::Real k_f = + 61280000000000 * exp((-1.223) * logT - (36759.9774370348) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[24] -= qdot; - wdot[39] += qdot; + wdot[0] -= qdot; + wdot[20] += qdot; + wdot[22] += qdot; + wdot[25] -= qdot; } { - // reaction 352: IC3H7 => C3H6 + H + // reaction 293: C2H3 + O2 => C2H2 + HO2 const amrex::Real k_f = - 69190000000000 * exp((-0.025) * logT - (18966.2361341799) * invT); - const amrex::Real qf = k_f * (sc[40]); + 2.12e-12 * exp((6) * logT - (4772.50685849196) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[40] -= qdot; - wdot[41] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[26] -= qdot; + wdot[27] += qdot; } { - // reaction 353: C3H6 + H => IC3H7 - const amrex::Real k_f = 26400000 * exp(-(1086.94799813819) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[41]); + // reaction 294: C2H2 + HO2 => C2H3 + O2 + const amrex::Real k_f = + 1.087e-11 * exp((5.905) * logT - (12092.2964792874) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[40] += qdot; - wdot[41] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[26] += qdot; + wdot[27] -= qdot; } { - // reaction 354: H + IC3H7 => C2H5 + CH3 - const amrex::Real k_f = 20000000; - const amrex::Real qf = k_f * (sc[0] * sc[40]); + // reaction 295: C2H3 + O2 => CH2O + HCO + const amrex::Real k_f = + 8.5e+22 * exp((-5.312) * logT - (3270.90832773068) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[20] += qdot; - wdot[24] += qdot; - wdot[40] -= qdot; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[11] += qdot; + wdot[26] -= qdot; } { - // reaction 355: C2H5 + CH3 => H + IC3H7 + // reaction 296: CH2O + HCO => C2H3 + O2 const amrex::Real k_f = - 43.44 * exp((1.176) * logT - (4337.72765923668) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[24]); + 3.994e+21 * exp((-4.883) * logT - (47025.5974194511) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[11]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[20] -= qdot; - wdot[24] -= qdot; - wdot[40] += qdot; + wdot[3] += qdot; + wdot[10] -= qdot; + wdot[11] -= qdot; + wdot[26] += qdot; } { - // reaction 356: IC3H7 + O2 => C3H6 + HO2 - const amrex::Real k_f = 4.5e-25 * exp(-(2526.14766233969) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[40]); + // reaction 297: C2H3 + CH3 => C2H2 + CH4 + const amrex::Real k_f = 392000; + const amrex::Real qf = k_f * (sc[20] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[40] -= qdot; - wdot[41] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[26] -= qdot; + wdot[27] += qdot; } { - // reaction 357: C3H6 + HO2 => IC3H7 + O2 - const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[41]); + // reaction 298: C2H2 + CH4 => C2H3 + CH3 + const amrex::Real k_f = + 349700000 * exp((-0.193) * logT - (35617.6756056581) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[40] += qdot; - wdot[41] -= qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[26] += qdot; + wdot[27] -= qdot; } { - // reaction 358: IC3H7 + OH => C3H6 + H2O - const amrex::Real k_f = 24100000; - const amrex::Real qf = k_f * (sc[4] * sc[40]); + // reaction 299: C2H3 + H => C2H2 + H2 + const amrex::Real k_f = 96400000; + const amrex::Real qf = k_f * (sc[0] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[40] -= qdot; - wdot[41] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[26] -= qdot; + wdot[27] += qdot; } { - // reaction 359: C3H6 + H2O => IC3H7 + OH + // reaction 300: C2H2 + H2 => C2H3 + H const amrex::Real k_f = - 2985000 * exp((0.57) * logT - (42179.6209277516) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[41]); + 94270000 * exp((0.253) * logT - (34842.7219403188) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[40] += qdot; - wdot[41] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[26] += qdot; + wdot[27] -= qdot; } { - // reaction 360: IC3H7 + O => CH3COCH3 + H - const amrex::Real k_f = 48180000; - const amrex::Real qf = k_f * (sc[2] * sc[40]); + // reaction 301: C2H3 + OH => C2H2 + H2O + const amrex::Real k_f = 5000000; + const amrex::Real qf = k_f * (sc[4] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[35] += qdot; - wdot[40] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[26] -= qdot; + wdot[27] += qdot; } { - // reaction 361: CH3COCH3 + H => IC3H7 + O + // reaction 302: C2H2 + H2O => C2H3 + OH const amrex::Real k_f = - 12930000000 * exp((-0.19) * logT - (39945.3389315786) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[35]); + 51840000 * exp((0.147) * logT - (42335.6180941511) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[35] -= qdot; - wdot[40] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[26] += qdot; + wdot[27] -= qdot; } { - // reaction 362: IC3H7 + O => CH3 + CH3CHO - const amrex::Real k_f = 48180000; - const amrex::Real qf = k_f * (sc[2] * sc[40]); + // reaction 303: C2H2 + O2 => HCCO + OH + const amrex::Real k_f = 200 * exp((1.5) * logT - (15146.8216407221) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[20] += qdot; - wdot[28] += qdot; - wdot[40] -= qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[27] -= qdot; + wdot[31] += qdot; } { - // reaction 363: CH3 + CH3CHO => IC3H7 + O + // reaction 304: HCCO + OH => C2H2 + O2 const amrex::Real k_f = - 127900 * exp((0.8) * logT - (43518.1772587922) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[28]); + 2.039 * exp((1.541) * logT - (16238.8018055183) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[20] -= qdot; - wdot[28] -= qdot; - wdot[40] += qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[27] += qdot; + wdot[31] -= qdot; } { - // reaction 364: C3H6 => C2H3 + CH3 - const amrex::Real k_f = - 2.73e+62 * exp((-13.28) * logT - (61996.2932271415) * invT); - const amrex::Real qf = k_f * (sc[41]); + // reaction 305: C2H2 + O => CH2 + CO + const amrex::Real k_f = 6.94 * exp((2) * logT - (956.111665028967) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[26] += qdot; - wdot[41] -= qdot; + wdot[2] -= qdot; + wdot[8] += qdot; + wdot[21] += qdot; + wdot[27] -= qdot; } { - // reaction 365: C2H3 + CH3 => C3H6 + // reaction 306: CH2 + CO => C2H2 + O const amrex::Real k_f = - 6.822e+47 * exp((-11.779) * logT - (10341.102482287) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[26]); + 4.05e-05 * exp((3.198) * logT - (24335.5579583162) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[21]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[26] -= qdot; - wdot[41] += qdot; + wdot[2] += qdot; + wdot[8] -= qdot; + wdot[21] -= qdot; + wdot[27] += qdot; } { - // reaction 366: C3H6 => C3H5-A + H - const amrex::Real k_f = - 2.01e+61 * exp((-13.26) * logT - (59631.1748978593) * invT); - const amrex::Real qf = k_f * (sc[41]); + // reaction 307: C2H2 + O => H + HCCO + const amrex::Real k_f = 13.5 * exp((2) * logT - (956.111665028967) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[2] -= qdot; + wdot[27] -= qdot; + wdot[31] += qdot; } { - // reaction 367: C3H5-A + H => C3H6 + // reaction 308: H + HCCO => C2H2 + O const amrex::Real k_f = - 2.041e+55 * exp((-13.52) * logT - (15403.4621402825) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[42]); + 47.55 * exp((1.65) * logT - (10466.9066487382) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[2] += qdot; + wdot[27] += qdot; + wdot[31] -= qdot; } { - // reaction 368: C3H6 => C3H5-S + H - const amrex::Real k_f = - 7.71e+69 * exp((-16.09) * logT - (70450.3332126608) * invT); - const amrex::Real qf = k_f * (sc[41]); + // reaction 309: C2H2 + OH => CH2CO + H + const amrex::Real k_f = 32360000 * exp(-(6038.59998965664) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[41] -= qdot; - wdot[43] += qdot; + wdot[4] -= qdot; + wdot[27] -= qdot; + wdot[30] += qdot; } { - // reaction 369: C3H5-S + H => C3H6 + // reaction 310: CH2CO + H => C2H2 + OH const amrex::Real k_f = - 2.551e+61 * exp((-15.867) * logT - (14437.2861419374) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[43]); + 306100000000 * exp((-0.802) * logT - (18010.1244691509) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[41] += qdot; - wdot[43] -= qdot; + wdot[4] += qdot; + wdot[27] += qdot; + wdot[30] -= qdot; } { - // reaction 370: C3H6 => C3H5-T + H + // reaction 311: C2H2 + OH => CH3 + CO const amrex::Real k_f = - 5.62e+71 * exp((-16.58) * logT - (70098.0815465975) * invT); - const amrex::Real qf = k_f * (sc[41]); + 4.83e-10 * exp((4) * logT - (-1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[41] -= qdot; - wdot[44] += qdot; + wdot[4] -= qdot; + wdot[8] += qdot; + wdot[20] += qdot; + wdot[27] -= qdot; } { - // reaction 371: C3H5-T + H => C3H6 + // reaction 312: CH3 + CO => C2H2 + OH const amrex::Real k_f = - 4.26e+62 * exp((-16.164) * logT - (15136.757307406) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[44]); + 3.495e-12 * exp((4.638) * logT - (26227.652621742) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[20]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[41] += qdot; - wdot[44] -= qdot; + wdot[4] += qdot; + wdot[8] -= qdot; + wdot[20] -= qdot; + wdot[27] += qdot; } { - // reaction 372: C3H6 + O => C2H5 + HCO + // reaction 314: CH3COCH3 + OH => CH3COCH2 + H2O const amrex::Real k_f = - 15.8 * exp((1.76) * logT - (-611.911465618539) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[41]); + 0.125 * exp((2.483) * logT - (223.9314162831) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[11] += qdot; - wdot[24] += qdot; - wdot[41] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[35] -= qdot; + wdot[36] += qdot; } { - // reaction 373: C2H5 + HCO => C3H6 + O + // reaction 315: CH3COCH2 + H2O => CH3COCH3 + OH const amrex::Real k_f = - 9.188e-05 * exp((2.725) * logT - (11629.3371467471) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[24]); + 0.0862 * exp((2.322) * logT - (12434.4838120346) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[11] -= qdot; - wdot[24] -= qdot; - wdot[41] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 374: C3H6 + O => CH2CO + CH3 + H - const amrex::Real k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[41]); + // reaction 316: CH3COCH3 + H => CH3COCH2 + H2 + const amrex::Real k_f = + 0.98 * exp((2.43) * logT - (2596.59799555235) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[20] += qdot; - wdot[30] += qdot; - wdot[41] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[35] -= qdot; + wdot[36] += qdot; } { - // reaction 375: C3H6 + O => CH3CHCO + 2 H - const amrex::Real k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[41]); + // reaction 317: CH3COCH2 + H2 => CH3COCH3 + H + const amrex::Real k_f = + 0.06374 * exp((2.375) * logT - (7311.73815414258) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[2] -= qdot; - wdot[41] -= qdot; - wdot[54] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 376: C3H6 + O => C3H5-A + OH + // reaction 318: CH3COCH3 + O => CH3COCH2 + OH const amrex::Real k_f = - 524000 * exp((0.7) * logT - (2960.92686159497) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[41]); + 513000 * exp((0.211) * logT - (2460.72949578508) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] -= qdot; wdot[4] += qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[35] -= qdot; + wdot[36] += qdot; } { - // reaction 377: C3H5-A + OH => C3H6 + O + // reaction 319: CH3COCH2 + OH => CH3COCH3 + O const amrex::Real k_f = - 110400 * exp((0.697) * logT - (10139.8158159651) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[42]); + 17320 * exp((0.137) * logT - (6466.33415559065) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; wdot[4] -= qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 378: C3H6 + O => C3H5-S + OH - const amrex::Real k_f = - 120000 * exp((0.7) * logT - (4508.31810894448) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[41]); + // reaction 320: CH3 + CH3COCH3 => CH3COCH2 + CH4 + const amrex::Real k_f = 396000 * exp(-(4923.47185823338) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[41] -= qdot; - wdot[43] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[35] -= qdot; + wdot[36] += qdot; } { - // reaction 379: C3H5-S + OH => C3H6 + O + // reaction 321: CH3COCH2 + CH4 => CH3 + CH3COCH3 const amrex::Real k_f = - 82.39 * exp((1.18) * logT - (-104.165849821577) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[43]); + 23500000 * exp((-0.501) * logT - (10411.5528154997) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[41] += qdot; - wdot[43] -= qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 380: C3H6 + O => C3H5-T + OH - const amrex::Real k_f = - 60300 * exp((0.7) * logT - (3840.54959342162) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[41]); + // reaction 322: CH3COCH3 + O2 => CH3COCH2 + HO2 + const amrex::Real k_f = 60300000 * exp(-(24406.0082915289) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[41] -= qdot; - wdot[44] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[35] -= qdot; + wdot[36] += qdot; } { - // reaction 381: C3H5-T + OH => C3H6 + O + // reaction 323: CH3COCH2 + HO2 => CH3COCH3 + O2 const amrex::Real k_f = - 9.483 * exp((1.373) * logT - (289.852799503519) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[44]); + 20570000 * exp((-0.403) * logT - (1600.73221392481) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[41] += qdot; - wdot[44] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 382: C3H6 + OH => C3H5-A + H2O - const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[41]); + // reaction 324: CH3COCH3 + HO2 => CH3COCH2 + H2O2 + const amrex::Real k_f = 17000000 * exp(-(10295.8129823646) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[35] -= qdot; + wdot[36] += qdot; } { - // reaction 383: C3H5-A + H2O => C3H6 + OH + // reaction 325: CH3COCH2 + H2O2 => CH3COCH3 + HO2 const amrex::Real k_f = - 13.43 * exp((1.909) * logT - (15232.3684739089) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[42]); + 639700000 * exp((-0.75) * logT - (6959.48648807927) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 384: C3H6 + OH => C3H5-S + H2O - const amrex::Real k_f = 2.11 * exp((2) * logT - (1397.93589760551) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[41]); + // reaction 326: CH3COCH3 + CH3O2 => CH3COCH2 + CH3O2H + const amrex::Real k_f = 17000000 * exp(-(10295.8129823646) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[41] -= qdot; - wdot[43] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[35] -= qdot; + wdot[36] += qdot; } { - // reaction 385: C3H5-S + H2O => C3H6 + OH + // reaction 327: CH3COCH2 + CH3O2H => CH3COCH3 + CH3O2 const amrex::Real k_f = - 0.02959 * exp((2.393) * logT - (4989.8964581196) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[43]); + 12450000000 * exp((-1.195) * logT - (6154.33982279172) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[41] += qdot; - wdot[43] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[35] += qdot; + wdot[36] -= qdot; } { - // reaction 386: C3H6 + OH => C3H5-T + H2O - const amrex::Real k_f = 1.11 * exp((2) * logT - (730.167382082648) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[41]); + // reaction 328: CH3COCH2 => CH2CO + CH3 + const amrex::Real k_f = 100000000000000 * exp(-(15599.7166399463) * invT); + const amrex::Real qf = k_f * (sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[41] -= qdot; - wdot[44] += qdot; + wdot[20] += qdot; + wdot[30] += qdot; + wdot[36] -= qdot; } { - // reaction 387: C3H5-T + H2O => C3H6 + OH - const amrex::Real k_f = - 0.003565 * exp((2.586) * logT - (5384.4183241105) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[44]); + // reaction 329: CH2CO + CH3 => CH3COCH2 + const amrex::Real k_f = 100000 * exp(-(3019.29999482832) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[41] += qdot; - wdot[44] -= qdot; + wdot[20] -= qdot; + wdot[30] -= qdot; + wdot[36] += qdot; } { - // reaction 388: C3H6 + HO2 => C3H5-A + H2O2 + // reaction 330: C2H3CHO => C2H3 + HCO const amrex::Real k_f = - 0.027 * exp((2.5) * logT - (6209.69365603024) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[41]); + 2.003e+24 * exp((-2.135) * logT - (52032.603244208) * invT); + const amrex::Real qf = k_f * (sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[11] += qdot; + wdot[26] += qdot; + wdot[37] -= qdot; } { - // reaction 389: C3H5-A + H2O2 => C3H6 + HO2 - const amrex::Real k_f = - 6.341 * exp((1.82) * logT - (6043.63215631468) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[42]); + // reaction 331: C2H3 + HCO => C2H3CHO + const amrex::Real k_f = 18100000; + const amrex::Real qf = k_f * (sc[11] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[11] -= qdot; + wdot[26] -= qdot; + wdot[37] += qdot; } { - // reaction 390: C3H6 + HO2 => C3H5-S + H2O2 - const amrex::Real k_f = - 0.018 * exp((2.5) * logT - (13898.8443095264) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[41]); + // reaction 332: C2H3CHO + H => C2H3CO + H2 + const amrex::Real k_f = 13400000 * exp(-(1660.61499715557) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[41] -= qdot; - wdot[43] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[37] -= qdot; + wdot[38] += qdot; } { - // reaction 391: C3H5-S + H2O2 => C3H6 + HO2 + // reaction 333: C2H3CO + H2 => C2H3CHO + H const amrex::Real k_f = - 0.01377 * exp((2.304) * logT - (1944.42919666944) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[43]); + 33110 * exp((0.613) * logT - (11412.953980451) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[41] += qdot; - wdot[43] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[37] += qdot; + wdot[38] -= qdot; } { - // reaction 392: C3H6 + HO2 => C3H5-T + H2O2 - const amrex::Real k_f = - 0.009 * exp((2.5) * logT - (11870.8811463333) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[41]); + // reaction 334: C2H3CHO + O => C2H3CO + OH + const amrex::Real k_f = 5940000 * exp(-(940.008731723216) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[41] -= qdot; - wdot[44] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[37] -= qdot; + wdot[38] += qdot; } { - // reaction 393: C3H5-T + H2O2 => C3H6 + HO2 + // reaction 335: C2H3CO + OH => C2H3CHO + O const amrex::Real k_f = - 0.001577 * exp((2.497) * logT - (976.743548326961) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[44]); + 7618 * exp((0.594) * logT - (9983.81864956564) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[41] += qdot; - wdot[44] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[37] += qdot; + wdot[38] -= qdot; } { - // reaction 394: C3H6 + H => C3H5-A + H2 + // reaction 336: C2H3CHO + OH => C2H3CO + H2O const amrex::Real k_f = - 0.173 * exp((2.5) * logT - (1254.01593118536) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[41]); + 9.24 * exp((1.5) * logT - (-484.09443250414) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[37] -= qdot; + wdot[38] += qdot; } { - // reaction 395: C3H5-A + H2 => C3H6 + H + // reaction 337: C2H3CO + H2O => C2H3CHO + OH const amrex::Real k_f = - 0.07023 * exp((2.515) * logT - (9143.44681767176) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[42]); + 0.242 * exp((2.007) * logT - (16762.1471379552) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[37] += qdot; + wdot[38] -= qdot; } { - // reaction 396: C3H6 + H => C3H5-S + H2 - const amrex::Real k_f = - 0.804 * exp((2.5) * logT - (6179.50065608196) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[41]); + // reaction 338: C2H3CHO + O2 => C2H3CO + HO2 + const amrex::Real k_f = 10050000 * exp(-(20480.9182982521) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[41] -= qdot; - wdot[43] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[37] -= qdot; + wdot[38] += qdot; } { - // reaction 397: C3H5-S + H2 => C3H6 + H + // reaction 339: C2H3CO + HO2 => C2H3CHO + O2 const amrex::Real k_f = - 0.001063 * exp((2.999) * logT - (2277.55862943216) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[43]); + 130200 * exp((0.265) * logT - (2712.84104535324) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[41] += qdot; - wdot[43] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[37] += qdot; + wdot[38] -= qdot; + } + + { + // reaction 340: C2H3CHO + HO2 => C2H3CO + H2O2 + const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[37]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[37] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 341: C2H3CO + H2O2 => C2H3CHO + HO2 + const amrex::Real k_f = + 4303000 * exp((-0.082) * logT - (7699.21498681221) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[38]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[37] += qdot; + wdot[38] -= qdot; } { - // reaction 398: C3H6 + H => C3H5-T + H2 + // reaction 342: C2H3CHO + CH3 => C2H3CO + CH4 const amrex::Real k_f = - 0.405 * exp((2.5) * logT - (4928.50402489142) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[41]); + 2.608 * exp((1.78) * logT - (2974.5137115717) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[41] -= qdot; - wdot[44] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[37] -= qdot; + wdot[38] += qdot; } { - // reaction 399: C3H5-T + H2 => C3H6 + H + // reaction 343: C2H3CO + CH4 => C2H3CHO + CH3 const amrex::Real k_f = - 0.0001227 * exp((3.192) * logT - (2088.34916308959) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[44]); + 5.878 * exp((1.947) * logT - (13501.3031435406) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[41] += qdot; - wdot[44] -= qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[37] += qdot; + wdot[38] -= qdot; } { - // reaction 400: C3H6 + H => C2H4 + CH3 - const amrex::Real k_f = 23000000 * exp(-(1281.69284780462) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[41]); + // reaction 344: C2H3 + C2H3CHO => C2H3CO + C2H4 + const amrex::Real k_f = 1740000 * exp(-(4247.14865939183) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[20] += qdot; wdot[25] += qdot; - wdot[41] -= qdot; + wdot[26] -= qdot; + wdot[37] -= qdot; + wdot[38] += qdot; } { - // reaction 401: C2H4 + CH3 => C3H6 + H - const amrex::Real k_f = - 72.72 * exp((1.271) * logT - (5636.02665701286) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[25]); + // reaction 345: C2H3CO + C2H4 => C2H3 + C2H3CHO + const amrex::Real k_f = 10000000 * exp(-(14090.0666425322) * invT); + const amrex::Real qf = k_f * (sc[25] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[20] -= qdot; wdot[25] -= qdot; - wdot[41] += qdot; + wdot[26] += qdot; + wdot[37] += qdot; + wdot[38] -= qdot; } { - // reaction 402: C3H6 + O2 => C3H5-A + HO2 - const amrex::Real k_f = 4000000 * exp(-(20078.3449656083) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[41]); + // reaction 346: C2H3CHO + CH3O2 => C2H3CO + CH3O2H + const amrex::Real k_f = 3010000 * exp(-(5998.34265639226) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[37] -= qdot; + wdot[38] += qdot; } { - // reaction 403: C3H5-A + HO2 => C3H6 + O2 + // reaction 347: C2H3CO + CH3O2H => C2H3CHO + CH3O2 const amrex::Real k_f = - 8514000 * exp((-0.333) * logT - (446.353182568786) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[42]); + 83710000 * exp((-0.527) * logT - (6899.10048818271) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[37] += qdot; + wdot[38] -= qdot; } { - // reaction 404: C3H6 + O2 => C3H5-S + HO2 - const amrex::Real k_f = 2000000 * exp(-(31652.3282791169) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[41]); + // reaction 348: C2H3CO => C2H3 + CO + const amrex::Real k_f = + 1.37e+21 * exp((-2.179) * logT - (19831.768799364) * invT); + const amrex::Real qf = k_f * (sc[38]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[41] -= qdot; - wdot[43] += qdot; + wdot[8] += qdot; + wdot[26] += qdot; + wdot[38] -= qdot; } { - // reaction 405: C3H5-S + HO2 => C3H6 + O2 + // reaction 349: C2H3 + CO => C2H3CO + const amrex::Real k_f = 151000 * exp(-(2420.4721625207) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[26]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[8] -= qdot; + wdot[26] -= qdot; + wdot[38] += qdot; + } + + { + // reaction 350: C2H5CO => C2H5 + CO const amrex::Real k_f = - 13870 * exp((0.151) * logT - (230.976449604366) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[43]); + 2.46e+23 * exp((-3.208) * logT - (8831.45248487283) * invT); + const amrex::Real qf = k_f * (sc[39]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[41] += qdot; - wdot[43] -= qdot; + wdot[8] += qdot; + wdot[24] += qdot; + wdot[39] -= qdot; } { - // reaction 406: C3H6 + O2 => C3H5-T + HO2 - const amrex::Real k_f = 1400000 * exp(-(30545.2516143465) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[41]); + // reaction 351: C2H5 + CO => C2H5CO + const amrex::Real k_f = 151000 * exp(-(2420.4721625207) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[41] -= qdot; - wdot[44] += qdot; + wdot[8] -= qdot; + wdot[24] -= qdot; + wdot[39] += qdot; } { - // reaction 407: C3H5-T + HO2 => C3H6 + O2 + // reaction 352: IC3H7 => C3H6 + H const amrex::Real k_f = - 2224 * exp((0.344) * logT - (185.686949681942) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[44]); + 69190000000000 * exp((-0.025) * logT - (18966.2361341799) * invT); + const amrex::Real qf = k_f * (sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; + wdot[0] += qdot; + wdot[40] -= qdot; wdot[41] += qdot; - wdot[44] -= qdot; } { - // reaction 408: C3H6 + CH3 => C3H5-A + CH4 - const amrex::Real k_f = - 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[41]); + // reaction 353: C3H6 + H => IC3H7 + const amrex::Real k_f = 26400000 * exp(-(1086.94799813819) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; + wdot[0] -= qdot; + wdot[40] += qdot; wdot[41] -= qdot; - wdot[42] += qdot; } { - // reaction 409: C3H5-A + CH4 => C3H6 + CH3 - const amrex::Real k_f = - 0.0008184 * exp((3.07) * logT - (11518.62948027) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[42]); + // reaction 354: H + IC3H7 => C2H5 + CH3 + const amrex::Real k_f = 20000000; + const amrex::Real qf = k_f * (sc[0] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; + wdot[0] -= qdot; wdot[20] += qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[24] += qdot; + wdot[40] -= qdot; } { - // reaction 410: C3H6 + CH3 => C3H5-S + CH4 + // reaction 355: C2H5 + CH3 => H + IC3H7 const amrex::Real k_f = - 1.348e-06 * exp((3.5) * logT - (6466.33415559065) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[41]); + 43.44 * exp((1.176) * logT - (4337.72765923668) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; + wdot[0] += qdot; wdot[20] -= qdot; - wdot[41] -= qdot; - wdot[43] += qdot; + wdot[24] -= qdot; + wdot[40] += qdot; } { - // reaction 411: C3H5-S + CH4 => C3H6 + CH3 - const amrex::Real k_f = - 1.626e-06 * exp((3.553) * logT - (3338.84257761431) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[43]); + // reaction 356: IC3H7 + O2 => C3H6 + HO2 + const amrex::Real k_f = 4.5e-25 * exp(-(2526.14766233969) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[40] -= qdot; wdot[41] += qdot; - wdot[43] -= qdot; } { - // reaction 412: C3H6 + CH3 => C3H5-T + CH4 - const amrex::Real k_f = - 8.4e-07 * exp((3.5) * logT - (5867.50632328303) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[41]); + // reaction 357: C3H6 + HO2 => IC3H7 + O2 + const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[40] += qdot; wdot[41] -= qdot; - wdot[44] += qdot; } { - // reaction 413: C3H5-T + CH4 => C3H6 + CH3 - const amrex::Real k_f = - 2.322e-07 * exp((3.746) * logT - (3800.29226015724) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[44]); + // reaction 358: IC3H7 + OH => C3H6 + H2O + const amrex::Real k_f = 24100000; + const amrex::Real qf = k_f * (sc[4] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[40] -= qdot; wdot[41] += qdot; - wdot[44] -= qdot; } { - // reaction 414: C2H5 + C3H6 => C2H6 + C3H5-A - const amrex::Real k_f = 100000 * exp(-(4931.52332488625) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[41]); + // reaction 359: C3H6 + H2O => IC3H7 + OH + const amrex::Real k_f = + 2985000 * exp((0.57) * logT - (42179.6209277516) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[23] += qdot; - wdot[24] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[40] += qdot; wdot[41] -= qdot; - wdot[42] += qdot; } { - // reaction 415: C2H6 + C3H5-A => C2H5 + C3H6 - const amrex::Real k_f = - 0.5369 * exp((1.33) * logT - (8272.88198582959) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[42]); + // reaction 360: IC3H7 + O => CH3COCH3 + H + const amrex::Real k_f = 48180000; + const amrex::Real qf = k_f * (sc[2] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[23] -= qdot; - wdot[24] += qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[35] += qdot; + wdot[40] -= qdot; } { - // reaction 416: C3H6 + CH3O2 => C3H5-A + CH3O2H - const amrex::Real k_f = 324000 * exp(-(7497.92832049032) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[41]); + // reaction 361: CH3COCH3 + H => IC3H7 + O + const amrex::Real k_f = + 12930000000 * exp((-0.19) * logT - (39945.3389315786) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[41] -= qdot; - wdot[42] += qdot; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[35] -= qdot; + wdot[40] += qdot; } { - // reaction 417: C3H5-A + CH3O2H => C3H6 + CH3O2 - const amrex::Real k_f = 20000 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[42]); + // reaction 362: IC3H7 + O => CH3 + CH3CHO + const amrex::Real k_f = 48180000; + const amrex::Real qf = k_f * (sc[2] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[2] -= qdot; + wdot[20] += qdot; + wdot[28] += qdot; + wdot[40] -= qdot; } { - // reaction 418: C3H5-A => C2H2 + CH3 + // reaction 363: CH3 + CH3CHO => IC3H7 + O const amrex::Real k_f = - 2.397e+48 * exp((-9.9) * logT - (41304.0239292514) * invT); - const amrex::Real qf = k_f * (sc[42]); + 127900 * exp((0.8) * logT - (43518.1772587922) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[27] += qdot; - wdot[42] -= qdot; + wdot[2] += qdot; + wdot[20] -= qdot; + wdot[28] -= qdot; + wdot[40] += qdot; } { - // reaction 419: C2H2 + CH3 => C3H5-A + // reaction 364: C3H6 => C2H3 + CH3 const amrex::Real k_f = - 2.61e+40 * exp((-9.82) * logT - (18593.8558014844) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[27]); + 2.73e+62 * exp((-13.28) * logT - (61996.2932271415) * invT); + const amrex::Real qf = k_f * (sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[27] -= qdot; - wdot[42] += qdot; + wdot[20] += qdot; + wdot[26] += qdot; + wdot[41] -= qdot; } { - // reaction 420: C3H5-A => C3H4-A + H + // reaction 365: C2H3 + CH3 => C3H6 const amrex::Real k_f = - 41940000000000 * exp((0.216) * logT - (31164.2081132863) * invT); - const amrex::Real qf = k_f * (sc[42]); + 6.822e+47 * exp((-11.779) * logT - (10341.102482287) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[42] -= qdot; - wdot[46] += qdot; + wdot[20] -= qdot; + wdot[26] -= qdot; + wdot[41] += qdot; } { - // reaction 421: C3H4-A + H => C3H5-A + // reaction 366: C3H6 => C3H5-A + H const amrex::Real k_f = - 240000 * exp((0.69) * logT - (1513.17251407479) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[46]); + 2.01e+61 * exp((-13.26) * logT - (59631.1748978593) * invT); + const amrex::Real qf = k_f * (sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; + wdot[0] += qdot; + wdot[41] -= qdot; wdot[42] += qdot; - wdot[46] -= qdot; } { - // reaction 422: C3H5-A + HO2 => C3H5O + OH - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[42]); + // reaction 367: C3H5-A + H => C3H6 + const amrex::Real k_f = + 2.041e+55 * exp((-13.52) * logT - (15403.4621402825) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; + wdot[0] -= qdot; + wdot[41] += qdot; wdot[42] -= qdot; - wdot[49] += qdot; } { - // reaction 423: C3H5O + OH => C3H5-A + HO2 + // reaction 368: C3H6 => C3H5-S + H const amrex::Real k_f = - 1605000 * exp((0.06) * logT - (5867.50632328303) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[49]); + 7.71e+69 * exp((-16.09) * logT - (70450.3332126608) * invT); + const amrex::Real qf = k_f * (sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[42] += qdot; - wdot[49] -= qdot; + wdot[0] += qdot; + wdot[41] -= qdot; + wdot[43] += qdot; } { - // reaction 424: C3H5-A + CH3O2 => C3H5O + CH3O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[42]); + // reaction 369: C3H5-S + H => C3H6 + const amrex::Real k_f = + 2.551e+61 * exp((-15.867) * logT - (14437.2861419374) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[18] -= qdot; - wdot[42] -= qdot; - wdot[49] += qdot; + wdot[0] -= qdot; + wdot[41] += qdot; + wdot[43] -= qdot; } { - // reaction 425: C3H5O + CH3O => C3H5-A + CH3O2 + // reaction 370: C3H6 => C3H5-T + H const amrex::Real k_f = - 1990000000 * exp((-0.74) * logT - (8564.74765199633) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[49]); + 5.62e+71 * exp((-16.58) * logT - (70098.0815465975) * invT); + const amrex::Real qf = k_f * (sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[18] += qdot; - wdot[42] += qdot; - wdot[49] -= qdot; + wdot[0] += qdot; + wdot[41] -= qdot; + wdot[44] += qdot; } { - // reaction 426: C3H5-A + H => C3H4-A + H2 + // reaction 371: C3H5-T + H => C3H6 const amrex::Real k_f = - 0.001232 * exp((3.035) * logT - (1299.30543110779) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[42]); + 4.26e+62 * exp((-16.164) * logT - (15136.757307406) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[42] -= qdot; - wdot[46] += qdot; + wdot[41] += qdot; + wdot[44] -= qdot; } { - // reaction 427: C3H4-A + H2 => C3H5-A + H + // reaction 372: C3H6 + O => C2H5 + HCO const amrex::Real k_f = - 2.818e-06 * exp((3.784) * logT - (23761.8909592989) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[46]); + 15.8 * exp((1.76) * logT - (-611.911465618539) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[42] += qdot; - wdot[46] -= qdot; + wdot[2] -= qdot; + wdot[11] += qdot; + wdot[24] += qdot; + wdot[41] -= qdot; } { - // reaction 428: C3H5-A + CH3 => C3H4-A + CH4 - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[20] * sc[42]); + // reaction 373: C2H5 + HCO => C3H6 + O + const amrex::Real k_f = + 9.188e-05 * exp((2.725) * logT - (11629.3371467471) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[24]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[42] -= qdot; - wdot[46] += qdot; + wdot[2] += qdot; + wdot[11] -= qdot; + wdot[24] -= qdot; + wdot[41] += qdot; } { - // reaction 429: C3H4-A + CH4 => C3H5-A + CH3 - const amrex::Real k_f = - 4921000 * exp((0.05) * logT - (24043.6922921495) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[46]); + // reaction 374: C3H6 + O => CH2CO + CH3 + H + const amrex::Real k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; + wdot[0] += qdot; + wdot[2] -= qdot; wdot[20] += qdot; - wdot[42] += qdot; - wdot[46] -= qdot; + wdot[30] += qdot; + wdot[41] -= qdot; } { - // reaction 430: C2H5 + C3H5-A => C2H6 + C3H4-A - const amrex::Real k_f = 400000; - const amrex::Real qf = k_f * (sc[24] * sc[42]); + // reaction 375: C3H6 + O => CH3CHCO + 2 H + const amrex::Real k_f = 25 * exp((1.76) * logT - (38.2444666011587) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[23] += qdot; - wdot[24] -= qdot; - wdot[42] -= qdot; - wdot[46] += qdot; + wdot[0] += 2.000000 * qdot; + wdot[2] -= qdot; + wdot[41] -= qdot; + wdot[54] += qdot; } { - // reaction 431: C2H6 + C3H4-A => C2H5 + C3H5-A + // reaction 376: C3H6 + O => C3H5-A + OH const amrex::Real k_f = - 1802000 * exp((0.05) * logT - (20294.7281319043) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[46]); + 524000 * exp((0.7) * logT - (2960.92686159497) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[23] -= qdot; - wdot[24] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[41] -= qdot; wdot[42] += qdot; - wdot[46] -= qdot; } { - // reaction 432: C2H5 + C3H5-A => C2H4 + C3H6 - const amrex::Real k_f = 400000; - const amrex::Real qf = k_f * (sc[24] * sc[42]); + // reaction 377: C3H5-A + OH => C3H6 + O + const amrex::Real k_f = + 110400 * exp((0.697) * logT - (10139.8158159651) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[24] -= qdot; - wdot[25] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; wdot[41] += qdot; wdot[42] -= qdot; } { - // reaction 433: C2H4 + C3H6 => C2H5 + C3H5-A + // reaction 378: C3H6 + O => C3H5-S + OH const amrex::Real k_f = - 69370000000 * exp((-1.33) * logT - (26569.8399544892) * invT); - const amrex::Real qf = k_f * (sc[25] * sc[41]); + 120000 * exp((0.7) * logT - (4508.31810894448) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[25] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; wdot[41] -= qdot; - wdot[42] += qdot; + wdot[43] += qdot; } { - // reaction 434: C2H3 + C3H5-A => C2H4 + C3H4-A - const amrex::Real k_f = 1000000; - const amrex::Real qf = k_f * (sc[26] * sc[42]); + // reaction 379: C3H5-S + OH => C3H6 + O + const amrex::Real k_f = + 82.39 * exp((1.18) * logT - (-104.165849821577) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] += qdot; - wdot[26] -= qdot; - wdot[42] -= qdot; - wdot[46] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[41] += qdot; + wdot[43] -= qdot; } { - // reaction 435: C2H4 + C3H4-A => C2H3 + C3H5-A + // reaction 380: C3H6 + O => C3H5-T + OH const amrex::Real k_f = - 16240000 * exp((0.05) * logT - (24250.0111251294) * invT); - const amrex::Real qf = k_f * (sc[25] * sc[46]); + 60300 * exp((0.7) * logT - (3840.54959342162) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] -= qdot; - wdot[26] += qdot; - wdot[42] += qdot; - wdot[46] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[41] -= qdot; + wdot[44] += qdot; } { - // reaction 436: C3H4-A + C3H6 => 2 C3H5-A + // reaction 381: C3H5-T + OH => C3H6 + O const amrex::Real k_f = - 474.9 * exp((0.734) * logT - (14442.3183085955) * invT); - const amrex::Real qf = k_f * (sc[41] * sc[46]); + 9.483 * exp((1.373) * logT - (289.852799503519) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] -= qdot; - wdot[42] += 2.000000 * qdot; - wdot[46] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[41] += qdot; + wdot[44] -= qdot; } { - // reaction 437: 2 C3H5-A => C3H4-A + C3H6 - const amrex::Real k_f = 84300 * exp(-(-131.842766440837) * invT); - const amrex::Real qf = k_f * ((sc[42] * sc[42])); + // reaction 382: C3H6 + OH => C3H5-A + H2O + const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] += qdot; - wdot[42] -= 2.000000 * qdot; - wdot[46] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[41] -= qdot; + wdot[42] += qdot; } { - // reaction 438: C3H5-A + O2 => C3H4-A + HO2 + // reaction 383: C3H5-A + H2O => C3H6 + OH const amrex::Real k_f = - 2.18e+15 * exp((-2.85) * logT - (15478.9446401532) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[42]); + 13.43 * exp((1.909) * logT - (15232.3684739089) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[41] += qdot; wdot[42] -= qdot; - wdot[46] += qdot; } { - // reaction 439: C3H4-A + HO2 => C3H5-A + O2 - const amrex::Real k_f = - 26140000000000 * exp((-2.449) * logT - (10421.6171488157) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[46]); + // reaction 384: C3H6 + OH => C3H5-S + H2O + const amrex::Real k_f = 2.11 * exp((2) * logT - (1397.93589760551) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[42] += qdot; - wdot[46] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[41] -= qdot; + wdot[43] += qdot; } { - // reaction 440: C3H5-A + O2 => C2H3CHO + OH + // reaction 385: C3H5-S + H2O => C3H6 + OH const amrex::Real k_f = - 24700000 * exp((-0.44) * logT - (11584.0476468246) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[42]); + 0.02959 * exp((2.393) * logT - (4989.8964581196) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; wdot[4] += qdot; - wdot[37] += qdot; - wdot[42] -= qdot; + wdot[5] -= qdot; + wdot[41] += qdot; + wdot[43] -= qdot; } { - // reaction 441: C2H3CHO + OH => C3H5-A + O2 - const amrex::Real k_f = - 19890000 * exp((-0.609) * logT - (37811.7002685666) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[37]); + // reaction 386: C3H6 + OH => C3H5-T + H2O + const amrex::Real k_f = 1.11 * exp((2) * logT - (730.167382082648) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; wdot[4] -= qdot; - wdot[37] -= qdot; - wdot[42] += qdot; + wdot[5] += qdot; + wdot[41] -= qdot; + wdot[44] += qdot; } { - // reaction 442: C3H5-A + O2 => C2H2 + CH2O + OH + // reaction 387: C3H5-T + H2O => C3H6 + OH const amrex::Real k_f = - 9.72e+23 * exp((-5.71) * logT - (10793.9974815112) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[42]); + 0.003565 * exp((2.586) * logT - (5384.4183241105) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; wdot[4] += qdot; - wdot[10] += qdot; - wdot[27] += qdot; - wdot[42] -= qdot; + wdot[5] -= qdot; + wdot[41] += qdot; + wdot[44] -= qdot; } { - // reaction 443: C3H5-S => C2H2 + CH3 + // reaction 388: C3H6 + HO2 => C3H5-A + H2O2 const amrex::Real k_f = - 9.598e+39 * exp((-8.17) * logT - (21150.1964637724) * invT); - const amrex::Real qf = k_f * (sc[43]); + 0.027 * exp((2.5) * logT - (6209.69365603024) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[27] += qdot; - wdot[43] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[41] -= qdot; + wdot[42] += qdot; } { - // reaction 444: C2H2 + CH3 => C3H5-S + // reaction 389: C3H5-A + H2O2 => C3H6 + HO2 const amrex::Real k_f = - 1.61e+34 * exp((-8.58) * logT - (10230.39481581) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[27]); + 6.341 * exp((1.82) * logT - (6043.63215631468) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[27] -= qdot; - wdot[43] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 445: C3H5-S => C3H4-P + H + // reaction 390: C3H6 + HO2 => C3H5-S + H2O2 const amrex::Real k_f = - 4.187e+15 * exp((-0.79) * logT - (18860.5606343609) * invT); - const amrex::Real qf = k_f * (sc[43]); + 0.018 * exp((2.5) * logT - (13898.8443095264) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[43] -= qdot; - wdot[45] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[41] -= qdot; + wdot[43] += qdot; } { - // reaction 446: C3H4-P + H => C3H5-S - const amrex::Real k_f = 5800000 * exp(-(1559.97166399463) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[45]); + // reaction 391: C3H5-S + H2O2 => C3H6 + HO2 + const amrex::Real k_f = + 0.01377 * exp((2.304) * logT - (1944.42919666944) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[43] += qdot; - wdot[45] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[41] += qdot; + wdot[43] -= qdot; } { - // reaction 447: C3H5-S + O2 => CH3CHO + HCO - const amrex::Real k_f = 4335000; - const amrex::Real qf = k_f * (sc[3] * sc[43]); + // reaction 392: C3H6 + HO2 => C3H5-T + H2O2 + const amrex::Real k_f = + 0.009 * exp((2.5) * logT - (11870.8811463333) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[28] += qdot; - wdot[43] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[41] -= qdot; + wdot[44] += qdot; } { - // reaction 448: CH3CHO + HCO => C3H5-S + O2 + // reaction 393: C3H5-T + H2O2 => C3H6 + HO2 const amrex::Real k_f = - 161100000000 * exp((-1.27) * logT - (48575.5047501296) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[28]); + 0.001577 * exp((2.497) * logT - (976.743548326961) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[28] -= qdot; - wdot[43] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[41] += qdot; + wdot[44] -= qdot; } { - // reaction 449: C3H5-S + H => C3H4-A + H2 - const amrex::Real k_f = 3333000; - const amrex::Real qf = k_f * (sc[0] * sc[43]); + // reaction 394: C3H6 + H => C3H5-A + H2 + const amrex::Real k_f = + 0.173 * exp((2.5) * logT - (1254.01593118536) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; wdot[1] += qdot; - wdot[43] -= qdot; - wdot[46] += qdot; + wdot[41] -= qdot; + wdot[42] += qdot; } { - // reaction 450: C3H4-A + H2 => C3H5-S + H + // reaction 395: C3H5-A + H2 => C3H6 + H const amrex::Real k_f = - 7977000 * exp((0.11) * logT - (34651.499607313) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[46]); + 0.07023 * exp((2.515) * logT - (9143.44681767176) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[43] += qdot; - wdot[46] -= qdot; - } - - { - // reaction 451: C3H5-S + CH3 => C3H4-A + CH4 - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[20] * sc[43]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[43] -= qdot; - wdot[46] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 452: C3H4-A + CH4 => C3H5-S + CH3 + // reaction 396: C3H6 + H => C3H5-S + H2 const amrex::Real k_f = - 6253000 * exp((0.11) * logT - (34893.0436068993) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[46]); + 0.804 * exp((2.5) * logT - (6179.50065608196) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[41] -= qdot; wdot[43] += qdot; - wdot[46] -= qdot; } { - // reaction 453: C3H5-T => C2H2 + CH3 + // reaction 397: C3H5-S + H2 => C3H6 + H const amrex::Real k_f = - 2.163e+40 * exp((-8.31) * logT - (22700.1037944509) * invT); - const amrex::Real qf = k_f * (sc[44]); + 0.001063 * exp((2.999) * logT - (2277.55862943216) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[27] += qdot; - wdot[44] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[41] += qdot; + wdot[43] -= qdot; } { - // reaction 454: C2H2 + CH3 => C3H5-T + // reaction 398: C3H6 + H => C3H5-T + H2 const amrex::Real k_f = - 1.61e+34 * exp((-8.58) * logT - (10230.39481581) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[27]); + 0.405 * exp((2.5) * logT - (4928.50402489142) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[27] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[41] -= qdot; wdot[44] += qdot; } { - // reaction 455: C3H5-T => C3H4-A + H + // reaction 399: C3H5-T + H2 => C3H6 + H const amrex::Real k_f = - 350800000000000 * exp((-0.44) * logT - (20576.529464755) * invT); - const amrex::Real qf = k_f * (sc[44]); + 0.0001227 * exp((3.192) * logT - (2088.34916308959) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; + wdot[1] -= qdot; + wdot[41] += qdot; wdot[44] -= qdot; - wdot[46] += qdot; } { - // reaction 456: C3H4-A + H => C3H5-T - const amrex::Real k_f = 8500000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[46]); + // reaction 400: C3H6 + H => C2H4 + CH3 + const amrex::Real k_f = 23000000 * exp(-(1281.69284780462) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[44] += qdot; - wdot[46] -= qdot; + wdot[20] += qdot; + wdot[25] += qdot; + wdot[41] -= qdot; } { - // reaction 457: C3H5-T => C3H4-P + H + // reaction 401: C2H4 + CH3 => C3H6 + H const amrex::Real k_f = - 1.075e+15 * exp((-0.6) * logT - (19368.8094668237) * invT); - const amrex::Real qf = k_f * (sc[44]); + 72.72 * exp((1.271) * logT - (5636.02665701286) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[44] -= qdot; - wdot[45] += qdot; - } - - { - // reaction 458: C3H4-P + H => C3H5-T - const amrex::Real k_f = 6500000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[45]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[44] += qdot; - wdot[45] -= qdot; + wdot[20] -= qdot; + wdot[25] -= qdot; + wdot[41] += qdot; } { - // reaction 459: C3H5-T + O2 => C3H4-A + HO2 - const amrex::Real k_f = - 1.89e+24 * exp((-5.59) * logT - (7819.98698660534) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[44]); + // reaction 402: C3H6 + O2 => C3H5-A + HO2 + const amrex::Real k_f = 4000000 * exp(-(20078.3449656083) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; wdot[6] += qdot; - wdot[44] -= qdot; - wdot[46] += qdot; + wdot[41] -= qdot; + wdot[42] += qdot; } { - // reaction 460: C3H4-A + HO2 => C3H5-T + O2 + // reaction 403: C3H5-A + HO2 => C3H6 + O2 const amrex::Real k_f = - 3.037e+25 * exp((-5.865) * logT - (13491.2388102245) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[46]); + 8514000 * exp((-0.333) * logT - (446.353182568786) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; wdot[6] -= qdot; - wdot[44] += qdot; - wdot[46] -= qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 461: C3H5-T + O2 => CH3COCH2 + O - const amrex::Real k_f = - 381000000000 * exp((-1.36) * logT - (2807.94899519034) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[44]); + // reaction 404: C3H6 + O2 => C3H5-S + HO2 + const amrex::Real k_f = 2000000 * exp(-(31652.3282791169) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; wdot[3] -= qdot; - wdot[36] += qdot; - wdot[44] -= qdot; + wdot[6] += qdot; + wdot[41] -= qdot; + wdot[43] += qdot; } { - // reaction 462: CH3COCH2 + O => C3H5-T + O2 - const amrex::Real k_f = 200000 * exp(-(8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[36]); + // reaction 405: C3H5-S + HO2 => C3H6 + O2 + const amrex::Real k_f = + 13870 * exp((0.151) * logT - (230.976449604366) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; wdot[3] += qdot; - wdot[36] -= qdot; - wdot[44] += qdot; + wdot[6] -= qdot; + wdot[41] += qdot; + wdot[43] -= qdot; } { - // reaction 463: C3H5-T + O2 => CH2O + CH3CO - const amrex::Real k_f = - 3.71e+19 * exp((-3.96) * logT - (3544.15497726264) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[44]); + // reaction 406: C3H6 + O2 => C3H5-T + HO2 + const amrex::Real k_f = 1400000 * exp(-(30545.2516143465) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[10] += qdot; - wdot[29] += qdot; - wdot[44] -= qdot; + wdot[6] += qdot; + wdot[41] -= qdot; + wdot[44] += qdot; } { - // reaction 464: CH2O + CH3CO => C3H5-T + O2 + // reaction 407: C3H5-T + HO2 => C3H6 + O2 const amrex::Real k_f = - 1.872e+21 * exp((-4.43) * logT - (50925.5265794376) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[29]); + 2224 * exp((0.344) * logT - (185.686949681942) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[10] -= qdot; - wdot[29] -= qdot; - wdot[44] += qdot; + wdot[6] -= qdot; + wdot[41] += qdot; + wdot[44] -= qdot; } { - // reaction 465: C3H5-T + H => C3H4-P + H2 - const amrex::Real k_f = 3333000; - const amrex::Real qf = k_f * (sc[0] * sc[44]); + // reaction 408: C3H6 + CH3 => C3H5-A + CH4 + const amrex::Real k_f = + 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[44] -= qdot; - wdot[45] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[41] -= qdot; + wdot[42] += qdot; } { - // reaction 466: C3H4-P + H2 => C3H5-T + H + // reaction 409: C3H5-A + CH4 => C3H6 + CH3 const amrex::Real k_f = - 21380000000 * exp((-0.88) * logT - (35753.5441054253) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[45]); + 0.0008184 * exp((3.07) * logT - (11518.62948027) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[44] += qdot; - wdot[45] -= qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 467: C3H5-T + CH3 => C3H4-P + CH4 - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[20] * sc[44]); + // reaction 410: C3H6 + CH3 => C3H5-S + CH4 + const amrex::Real k_f = + 1.348e-06 * exp((3.5) * logT - (6466.33415559065) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] += qdot; wdot[20] -= qdot; - wdot[44] -= qdot; - wdot[45] += qdot; + wdot[41] -= qdot; + wdot[43] += qdot; } { - // reaction 468: C3H4-P + CH4 => C3H5-T + CH3 + // reaction 411: C3H5-S + CH4 => C3H6 + CH3 const amrex::Real k_f = - 16760000000 * exp((-0.88) * logT - (35995.0881050116) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[45]); + 1.626e-06 * exp((3.553) * logT - (3338.84257761431) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] -= qdot; wdot[20] += qdot; - wdot[44] += qdot; - wdot[45] -= qdot; + wdot[41] += qdot; + wdot[43] -= qdot; } { - // reaction 471: C3H4-A => C3H4-P - const amrex::Real k_f = 1.202e+15 * exp(-(46497.2199203561) * invT); - const amrex::Real qf = k_f * (sc[46]); + // reaction 412: C3H6 + CH3 => C3H5-T + CH4 + const amrex::Real k_f = + 8.4e-07 * exp((3.5) * logT - (5867.50632328303) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[45] += qdot; - wdot[46] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[41] -= qdot; + wdot[44] += qdot; } { - // reaction 472: C3H4-P => C3H4-A + // reaction 413: C3H5-T + CH4 => C3H6 + CH3 const amrex::Real k_f = - 3.222e+18 * exp((-0.99) * logT - (48605.6977500779) * invT); - const amrex::Real qf = k_f * (sc[45]); + 2.322e-07 * exp((3.746) * logT - (3800.29226015724) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[45] -= qdot; - wdot[46] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[41] += qdot; + wdot[44] -= qdot; } { - // reaction 473: C3H4-A + O2 => C3H3 + HO2 - const amrex::Real k_f = 40000000 * exp(-(19705.9646329128) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[46]); + // reaction 414: C2H5 + C3H6 => C2H6 + C3H5-A + const amrex::Real k_f = 100000 * exp(-(4931.52332488625) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[46] -= qdot; - wdot[47] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + wdot[41] -= qdot; + wdot[42] += qdot; } { - // reaction 474: C3H3 + HO2 => C3H4-A + O2 + // reaction 415: C2H6 + C3H5-A => C2H5 + C3H6 const amrex::Real k_f = - 317000 * exp((-0.086) * logT - (156.500383065268) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[47]); + 0.5369 * exp((1.33) * logT - (8272.88198582959) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[46] += qdot; - wdot[47] -= qdot; + wdot[23] -= qdot; + wdot[24] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 475: C3H4-A + HO2 => CH2 + CH2CO + OH - const amrex::Real k_f = 4000000 * exp(-(9561.11665028967) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[46]); + // reaction 416: C3H6 + CH3O2 => C3H5-A + CH3O2H + const amrex::Real k_f = 324000 * exp(-(7497.92832049032) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[21] += qdot; - wdot[30] += qdot; - wdot[46] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[41] -= qdot; + wdot[42] += qdot; } { - // reaction 476: CH2 + CH2CO + OH => C3H4-A + HO2 - const amrex::Real k_f = 1e-12; - const amrex::Real qf = k_f * (sc[4] * sc[21] * sc[30]); + // reaction 417: C3H5-A + CH3O2H => C3H6 + CH3O2 + const amrex::Real k_f = 20000 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[21] -= qdot; - wdot[30] -= qdot; - wdot[46] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 477: C3H4-A + OH => CH2CO + CH3 - const amrex::Real k_f = 3120000 * exp(-(-199.777016324474) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[46]); + // reaction 418: C3H5-A => C2H2 + CH3 + const amrex::Real k_f = + 2.397e+48 * exp((-9.9) * logT - (41304.0239292514) * invT); + const amrex::Real qf = k_f * (sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; wdot[20] += qdot; - wdot[30] += qdot; - wdot[46] -= qdot; + wdot[27] += qdot; + wdot[42] -= qdot; } { - // reaction 478: CH2CO + CH3 => C3H4-A + OH + // reaction 419: C2H2 + CH3 => C3H5-A const amrex::Real k_f = - 180600000000 * exp((-1.38) * logT - (18151.0251355762) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[30]); + 2.61e+40 * exp((-9.82) * logT - (18593.8558014844) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; wdot[20] -= qdot; - wdot[30] -= qdot; - wdot[46] += qdot; + wdot[27] -= qdot; + wdot[42] += qdot; } { - // reaction 479: C3H4-A + OH => C3H3 + H2O - const amrex::Real k_f = 10 * exp((2) * logT - (503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[46]); + // reaction 420: C3H5-A => C3H4-A + H + const amrex::Real k_f = + 41940000000000 * exp((0.216) * logT - (31164.2081132863) * invT); + const amrex::Real qf = k_f * (sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[46] -= qdot; - wdot[47] += qdot; + wdot[0] += qdot; + wdot[42] -= qdot; + wdot[46] += qdot; } { - // reaction 480: C3H3 + H2O => C3H4-A + OH + // reaction 421: C3H4-A + H => C3H5-A const amrex::Real k_f = - 0.1602 * exp((2.157) * logT - (15967.0648059838) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[47]); + 240000 * exp((0.69) * logT - (1513.17251407479) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[46] += qdot; - wdot[47] -= qdot; + wdot[0] -= qdot; + wdot[42] += qdot; + wdot[46] -= qdot; } { - // reaction 481: C3H4-A + O => C2H4 + CO - const amrex::Real k_f = 7800000 * exp(-(805.146665287552) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[46]); + // reaction 422: C3H5-A + HO2 => C3H5O + OH + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[8] += qdot; - wdot[25] += qdot; - wdot[46] -= qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[42] -= qdot; + wdot[49] += qdot; } { - // reaction 482: C2H4 + CO => C3H4-A + O + // reaction 423: C3H5O + OH => C3H5-A + HO2 const amrex::Real k_f = - 326.9 * exp((1.252) * logT - (61342.1115615953) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[25]); + 1605000 * exp((0.06) * logT - (5867.50632328303) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[49]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[8] -= qdot; - wdot[25] -= qdot; - wdot[46] += qdot; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[42] += qdot; + wdot[49] -= qdot; } { - // reaction 483: C3H4-A + O => C2H2 + CH2O - const amrex::Real k_f = - 3e-09 * exp((4.61) * logT - (-2135.14831300943) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[46]); + // reaction 424: C3H5-A + CH3O2 => C3H5O + CH3O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[27] += qdot; - wdot[46] -= qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + wdot[42] -= qdot; + wdot[49] += qdot; } { - // reaction 484: C2H2 + CH2O => C3H4-A + O + // reaction 425: C3H5O + CH3O => C3H5-A + CH3O2 const amrex::Real k_f = - 0.000232 * exp((3.23) * logT - (40856.1610966852) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[27]); + 1990000000 * exp((-0.74) * logT - (8564.74765199633) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[49]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[10] -= qdot; - wdot[27] -= qdot; - wdot[46] += qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + wdot[42] += qdot; + wdot[49] -= qdot; } { - // reaction 485: C3H4-A + H => C3H3 + H2 - const amrex::Real k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[46]); + // reaction 426: C3H5-A + H => C3H4-A + H2 + const amrex::Real k_f = + 0.001232 * exp((3.035) * logT - (1299.30543110779) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; wdot[1] += qdot; - wdot[46] -= qdot; - wdot[47] += qdot; + wdot[42] -= qdot; + wdot[46] += qdot; } { - // reaction 486: C3H3 + H2 => C3H4-A + H + // reaction 427: C3H4-A + H2 => C3H5-A + H const amrex::Real k_f = - 0.03022 * exp((2.262) * logT - (10487.0353153704) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[47]); + 2.818e-06 * exp((3.784) * logT - (23761.8909592989) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[46] += qdot; - wdot[47] -= qdot; + wdot[42] += qdot; + wdot[46] -= qdot; } { - // reaction 487: C3H4-A + CH3 => C3H3 + CH4 - const amrex::Real k_f = - 3.67e-08 * exp((4.01) * logT - (3436.96982744624) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[46]); + // reaction 428: C3H5-A + CH3 => C3H4-A + CH4 + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[20] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] += qdot; wdot[20] -= qdot; - wdot[46] -= qdot; - wdot[47] += qdot; + wdot[42] -= qdot; + wdot[46] += qdot; } { - // reaction 488: C3H3 + CH4 => C3H4-A + CH3 + // reaction 429: C3H4-A + CH4 => C3H5-A + CH3 const amrex::Real k_f = - 5.06e-08 * exp((3.826) * logT - (12182.8754791323) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[47]); + 4921000 * exp((0.05) * logT - (24043.6922921495) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] -= qdot; wdot[20] += qdot; - wdot[46] += qdot; - wdot[47] -= qdot; + wdot[42] += qdot; + wdot[46] -= qdot; } { - // reaction 489: C3H4-A + C3H5-A => C3H3 + C3H6 - const amrex::Real k_f = 200000 * exp(-(3874.76832669634) * invT); - const amrex::Real qf = k_f * (sc[42] * sc[46]); + // reaction 430: C2H5 + C3H5-A => C2H6 + C3H4-A + const amrex::Real k_f = 400000; + const amrex::Real qf = k_f * (sc[24] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] += qdot; + wdot[23] += qdot; + wdot[24] -= qdot; wdot[42] -= qdot; - wdot[46] -= qdot; - wdot[47] += qdot; + wdot[46] += qdot; } { - // reaction 490: C3H3 + C3H6 => C3H4-A + C3H5-A + // reaction 431: C2H6 + C3H4-A => C2H5 + C3H5-A const amrex::Real k_f = - 26440000000000 * exp((-2.71) * logT - (21205.5502970109) * invT); - const amrex::Real qf = k_f * (sc[41] * sc[47]); + 1802000 * exp((0.05) * logT - (20294.7281319043) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] -= qdot; + wdot[23] -= qdot; + wdot[24] += qdot; wdot[42] += qdot; - wdot[46] += qdot; - wdot[47] -= qdot; + wdot[46] -= qdot; } { - // reaction 493: C3H4-P + O2 => CH2 + HCCO + OH - const amrex::Real k_f = 10 * exp((1.5) * logT - (15146.8216407221) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[45]); + // reaction 432: C2H5 + C3H5-A => C2H4 + C3H6 + const amrex::Real k_f = 400000; + const amrex::Real qf = k_f * (sc[24] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[21] += qdot; - wdot[31] += qdot; - wdot[45] -= qdot; + wdot[24] -= qdot; + wdot[25] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } { - // reaction 494: CH2 + HCCO + OH => C3H4-P + O2 - const amrex::Real k_f = 1e-12; - const amrex::Real qf = k_f * (sc[4] * sc[21] * sc[31]); + // reaction 433: C2H4 + C3H6 => C2H5 + C3H5-A + const amrex::Real k_f = + 69370000000 * exp((-1.33) * logT - (26569.8399544892) * invT); + const amrex::Real qf = k_f * (sc[25] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[21] -= qdot; - wdot[31] -= qdot; - wdot[45] += qdot; + wdot[24] += qdot; + wdot[25] -= qdot; + wdot[41] -= qdot; + wdot[42] += qdot; } { - // reaction 495: C3H4-P + O2 => C3H3 + HO2 - const amrex::Real k_f = 20000000 * exp(-(20933.8132974763) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[45]); + // reaction 434: C2H3 + C3H5-A => C2H4 + C3H4-A + const amrex::Real k_f = 1000000; + const amrex::Real qf = k_f * (sc[26] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[45] -= qdot; - wdot[47] += qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + wdot[42] -= qdot; + wdot[46] += qdot; } { - // reaction 496: C3H3 + HO2 => C3H4-P + O2 + // reaction 435: C2H4 + C3H4-A => C2H3 + C3H5-A const amrex::Real k_f = - 637100 * exp((-0.208) * logT - (513.784215786619) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[47]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[45] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 497: C3H4-P + HO2 => C2H4 + CO + OH - const amrex::Real k_f = 3000000 * exp(-(9561.11665028967) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[45]); + 16240000 * exp((0.05) * logT - (24250.0111251294) * invT); + const amrex::Real qf = k_f * (sc[25] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[8] += qdot; - wdot[25] += qdot; - wdot[45] -= qdot; + wdot[25] -= qdot; + wdot[26] += qdot; + wdot[42] += qdot; + wdot[46] -= qdot; } { - // reaction 498: C2H4 + CO + OH => C3H4-P + HO2 - const amrex::Real k_f = 1e-12; - const amrex::Real qf = k_f * (sc[4] * sc[8] * sc[25]); + // reaction 436: C3H4-A + C3H6 => 2 C3H5-A + const amrex::Real k_f = + 474.9 * exp((0.734) * logT - (14442.3183085955) * invT); + const amrex::Real qf = k_f * (sc[41] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[8] -= qdot; - wdot[25] -= qdot; - wdot[45] += qdot; + wdot[41] -= qdot; + wdot[42] += 2.000000 * qdot; + wdot[46] -= qdot; } { - // reaction 499: C3H4-P + OH => C3H3 + H2O - const amrex::Real k_f = 10 * exp((2) * logT - (503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[45]); + // reaction 437: 2 C3H5-A => C3H4-A + C3H6 + const amrex::Real k_f = 84300 * exp(-(-131.842766440837) * invT); + const amrex::Real qf = k_f * ((sc[42] * sc[42])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[45] -= qdot; - wdot[47] += qdot; + wdot[41] += qdot; + wdot[42] -= 2.000000 * qdot; + wdot[46] += qdot; } { - // reaction 500: C3H3 + H2O => C3H4-P + OH + // reaction 438: C3H5-A + O2 => C3H4-A + HO2 const amrex::Real k_f = - 0.6441 * exp((2.034) * logT - (15096.4999741416) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[47]); + 2.18e+15 * exp((-2.85) * logT - (15478.9446401532) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[45] += qdot; - wdot[47] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[42] -= qdot; + wdot[46] += qdot; } { - // reaction 501: C3H4-P + OH => CH2CO + CH3 + // reaction 439: C3H4-A + HO2 => C3H5-A + O2 const amrex::Real k_f = - 5e-10 * exp((4.5) * logT - (-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[45]); + 26140000000000 * exp((-2.449) * logT - (10421.6171488157) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[20] += qdot; - wdot[30] += qdot; - wdot[45] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[42] += qdot; + wdot[46] -= qdot; } { - // reaction 502: CH2CO + CH3 => C3H4-P + OH + // reaction 440: C3H5-A + O2 => C2H3CHO + OH const amrex::Real k_f = - 1.079e-08 * exp((4.11) * logT - (15740.6173063716) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[30]); + 24700000 * exp((-0.44) * logT - (11584.0476468246) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[4] += qdot; - wdot[20] -= qdot; - wdot[30] -= qdot; - wdot[45] += qdot; + wdot[37] += qdot; + wdot[42] -= qdot; } { - // reaction 503: C3H4-P + O => C2H3 + HCO - const amrex::Real k_f = 3200000 * exp(-(1011.46549826749) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[45]); + // reaction 441: C2H3CHO + OH => C3H5-A + O2 + const amrex::Real k_f = + 19890000 * exp((-0.609) * logT - (37811.7002685666) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[11] += qdot; - wdot[26] += qdot; - wdot[45] -= qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[37] -= qdot; + wdot[42] += qdot; } { - // reaction 504: C2H3 + HCO => C3H4-P + O + // reaction 442: C3H5-A + O2 => C2H2 + CH2O + OH const amrex::Real k_f = - 2548000 * exp((-0.39) * logT - (16279.0591387827) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[26]); + 9.72e+23 * exp((-5.71) * logT - (10793.9974815112) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[42]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[11] -= qdot; - wdot[26] -= qdot; - wdot[45] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[10] += qdot; + wdot[27] += qdot; + wdot[42] -= qdot; } { - // reaction 505: C3H4-P + O => CH3 + HCCO - const amrex::Real k_f = 960 * exp((1) * logT); - const amrex::Real qf = k_f * (sc[2] * sc[45]); + // reaction 443: C3H5-S => C2H2 + CH3 + const amrex::Real k_f = + 9.598e+39 * exp((-8.17) * logT - (21150.1964637724) * invT); + const amrex::Real qf = k_f * (sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; wdot[20] += qdot; - wdot[31] += qdot; - wdot[45] -= qdot; + wdot[27] += qdot; + wdot[43] -= qdot; } { - // reaction 506: CH3 + HCCO => C3H4-P + O + // reaction 444: C2H2 + CH3 => C3H5-S const amrex::Real k_f = - 0.0143 * exp((1.793) * logT - (13581.8178100694) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[31]); + 1.61e+34 * exp((-8.58) * logT - (10230.39481581) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; wdot[20] -= qdot; - wdot[31] -= qdot; - wdot[45] += qdot; + wdot[27] -= qdot; + wdot[43] += qdot; } { - // reaction 507: C3H4-P + O => CH2 + H + HCCO - const amrex::Real k_f = 3.2e-25 * exp(-(1011.46549826749) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[45]); + // reaction 445: C3H5-S => C3H4-P + H + const amrex::Real k_f = + 4.187e+15 * exp((-0.79) * logT - (18860.5606343609) * invT); + const amrex::Real qf = k_f * (sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[2] -= qdot; - wdot[21] += qdot; - wdot[31] += qdot; - wdot[45] -= qdot; + wdot[43] -= qdot; + wdot[45] += qdot; } { - // reaction 508: CH2 + H + HCCO => C3H4-P + O - const amrex::Real k_f = 1e-42; - const amrex::Real qf = k_f * (sc[0] * sc[21] * sc[31]); + // reaction 446: C3H4-P + H => C3H5-S + const amrex::Real k_f = 5800000 * exp(-(1559.97166399463) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[2] += qdot; - wdot[21] -= qdot; - wdot[31] -= qdot; - wdot[45] += qdot; + wdot[43] += qdot; + wdot[45] -= qdot; } { - // reaction 509: C3H4-P + O => C3H3 + OH - const amrex::Real k_f = 765 * exp((1.5) * logT - (4327.66332592059) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[45]); + // reaction 447: C3H5-S + O2 => CH3CHO + HCO + const amrex::Real k_f = 4335000; + const amrex::Real qf = k_f * (sc[3] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[45] -= qdot; - wdot[47] += qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[28] += qdot; + wdot[43] -= qdot; } { - // reaction 510: C3H3 + OH => C3H4-P + O + // reaction 448: CH3CHO + HCO => C3H5-S + O2 const amrex::Real k_f = - 217.7 * exp((1.31) * logT - (11307.2784806321) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[47]); + 161100000000 * exp((-1.27) * logT - (48575.5047501296) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[28]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[45] += qdot; - wdot[47] -= qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[28] -= qdot; + wdot[43] += qdot; } { - // reaction 511: C3H4-P + H => C3H3 + H2 - const amrex::Real k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[45]); + // reaction 449: C3H5-S + H => C3H4-A + H2 + const amrex::Real k_f = 3333000; + const amrex::Real qf = k_f * (sc[0] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; wdot[1] += qdot; - wdot[45] -= qdot; - wdot[47] += qdot; + wdot[43] -= qdot; + wdot[46] += qdot; } { - // reaction 512: C3H3 + H2 => C3H4-P + H + // reaction 450: C3H4-A + H2 => C3H5-S + H const amrex::Real k_f = - 0.1215 * exp((2.14) * logT - (9616.47048352819) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[47]); + 7977000 * exp((0.11) * logT - (34651.499607313) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[45] += qdot; - wdot[47] -= qdot; + wdot[43] += qdot; + wdot[46] -= qdot; } { - // reaction 513: C3H4-P + CH3 => C3H3 + CH4 - const amrex::Real k_f = - 1.5e-06 * exp((3.5) * logT - (2818.01332850643) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[45]); + // reaction 451: C3H5-S + CH3 => C3H4-A + CH4 + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[20] * sc[43]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] += qdot; wdot[20] -= qdot; - wdot[45] -= qdot; - wdot[47] += qdot; + wdot[43] -= qdot; + wdot[46] += qdot; } { - // reaction 514: C3H3 + CH4 => C3H4-P + CH3 + // reaction 452: C3H4-A + CH4 => C3H5-S + CH3 const amrex::Real k_f = - 8.313e-06 * exp((3.195) * logT - (10693.3541483503) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[47]); + 6253000 * exp((0.11) * logT - (34893.0436068993) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] -= qdot; wdot[20] += qdot; - wdot[45] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 515: C2H3 + C3H4-P => C2H4 + C3H3 - const amrex::Real k_f = 1000000 * exp(-(3874.76832669634) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[45]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[25] += qdot; - wdot[26] -= qdot; - wdot[45] -= qdot; - wdot[47] += qdot; + wdot[43] += qdot; + wdot[46] -= qdot; } { - // reaction 516: C2H4 + C3H3 => C2H3 + C3H4-P + // reaction 453: C3H5-T => C2H2 + CH3 const amrex::Real k_f = - 954100 * exp((-0.39) * logT - (26393.7141214575) * invT); - const amrex::Real qf = k_f * (sc[25] * sc[47]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[25] -= qdot; - wdot[26] += qdot; - wdot[45] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 517: C3H4-P + C3H5-A => C3H3 + C3H6 - const amrex::Real k_f = 1000000 * exp(-(3874.76832669634) * invT); - const amrex::Real qf = k_f * (sc[42] * sc[45]); + 2.163e+40 * exp((-8.31) * logT - (22700.1037944509) * invT); + const amrex::Real qf = k_f * (sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] += qdot; - wdot[42] -= qdot; - wdot[45] -= qdot; - wdot[47] += qdot; + wdot[20] += qdot; + wdot[27] += qdot; + wdot[44] -= qdot; } { - // reaction 518: C3H3 + C3H6 => C3H4-P + C3H5-A + // reaction 454: C2H2 + CH3 => C3H5-T const amrex::Real k_f = - 49310000000 * exp((-1.73) * logT - (19097.0724672891) * invT); - const amrex::Real qf = k_f * (sc[41] * sc[47]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[41] -= qdot; - wdot[42] += qdot; - wdot[45] += qdot; - wdot[47] -= qdot; - } - - { - // reaction 519: C3H3 + OH => C3H2 + H2O - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[4] * sc[47]); + 1.61e+34 * exp((-8.58) * logT - (10230.39481581) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[47] -= qdot; - wdot[48] += qdot; + wdot[20] -= qdot; + wdot[27] -= qdot; + wdot[44] += qdot; } { - // reaction 520: C3H2 + H2O => C3H3 + OH - const amrex::Real k_f = 1343000000 * exp(-(7890.437319818) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[48]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[47] += qdot; - wdot[48] -= qdot; + // reaction 455: C3H5-T => C3H4-A + H + const amrex::Real k_f = + 350800000000000 * exp((-0.44) * logT - (20576.529464755) * invT); + const amrex::Real qf = k_f * (sc[44]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[44] -= qdot; + wdot[46] += qdot; } { - // reaction 521: C3H3 + O2 => CH2CO + HCO - const amrex::Real k_f = 30100 * exp(-(1444.23183085955) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[47]); + // reaction 456: C3H4-A + H => C3H5-T + const amrex::Real k_f = 8500000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[30] += qdot; - wdot[47] -= qdot; + wdot[0] -= qdot; + wdot[44] += qdot; + wdot[46] -= qdot; } { - // reaction 522: CH2CO + HCO => C3H3 + O2 - const amrex::Real k_f = 488100 * exp(-(29926.2951154067) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[30]); + // reaction 457: C3H5-T => C3H4-P + H + const amrex::Real k_f = + 1.075e+15 * exp((-0.6) * logT - (19368.8094668237) * invT); + const amrex::Real qf = k_f * (sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[30] -= qdot; - wdot[47] += qdot; + wdot[0] += qdot; + wdot[44] -= qdot; + wdot[45] += qdot; } { - // reaction 523: C3H2 + O2 => HCCO + HCO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[3] * sc[48]); + // reaction 458: C3H4-P + H => C3H5-T + const amrex::Real k_f = 6500000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[11] += qdot; - wdot[31] += qdot; - wdot[48] -= qdot; + wdot[0] -= qdot; + wdot[44] += qdot; + wdot[45] -= qdot; } { - // reaction 524: HCCO + HCO => C3H2 + O2 + // reaction 459: C3H5-T + O2 => C3H4-A + HO2 const amrex::Real k_f = - 232600000 * exp((-0.214) * logT - (38843.2944334663) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[31]); + 1.89e+24 * exp((-5.59) * logT - (7819.98698660534) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[11] -= qdot; - wdot[31] -= qdot; - wdot[48] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[44] -= qdot; + wdot[46] += qdot; } { - // reaction 525: C3H4-A + HO2 => C2H4 + CO + OH - const amrex::Real k_f = 1000000 * exp(-(7045.03332126608) * invT); + // reaction 460: C3H4-A + HO2 => C3H5-T + O2 + const amrex::Real k_f = + 3.037e+25 * exp((-5.865) * logT - (13491.2388102245) * invT); const amrex::Real qf = k_f * (sc[6] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; + wdot[3] += qdot; wdot[6] -= qdot; - wdot[8] += qdot; - wdot[25] += qdot; + wdot[44] += qdot; wdot[46] -= qdot; } { - // reaction 526: C2H4 + CO + OH => C3H4-A + HO2 - const amrex::Real k_f = 1e-12; - const amrex::Real qf = k_f * (sc[4] * sc[8] * sc[25]); + // reaction 461: C3H5-T + O2 => CH3COCH2 + O + const amrex::Real k_f = + 381000000000 * exp((-1.36) * logT - (2807.94899519034) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[8] -= qdot; - wdot[25] -= qdot; - wdot[46] += qdot; + wdot[2] += qdot; + wdot[3] -= qdot; + wdot[36] += qdot; + wdot[44] -= qdot; } { - // reaction 527: C3H4-A + HO2 => C3H3 + H2O2 - const amrex::Real k_f = 30000000 * exp(-(7045.03332126608) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[46]); + // reaction 462: CH3COCH2 + O => C3H5-T + O2 + const amrex::Real k_f = 200000 * exp(-(8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[46] -= qdot; - wdot[47] += qdot; + wdot[2] -= qdot; + wdot[3] += qdot; + wdot[36] -= qdot; + wdot[44] += qdot; } { - // reaction 528: C3H3 + H2O2 => C3H4-A + HO2 + // reaction 463: C3H5-T + O2 => CH2O + CH3CO const amrex::Real k_f = - 15510000000 * exp((-1.38) * logT - (22141.5332954077) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[47]); + 3.71e+19 * exp((-3.96) * logT - (3544.15497726264) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[46] += qdot; - wdot[47] -= qdot; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[29] += qdot; + wdot[44] -= qdot; } { - // reaction 529: C2H2 + CH3 => C3H4-P + H + // reaction 464: CH2O + CH3CO => C3H5-T + O2 const amrex::Real k_f = - 422.9 * exp((1.143) * logT - (6083.88948957906) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[27]); + 1.872e+21 * exp((-4.43) * logT - (50925.5265794376) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[29]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[20] -= qdot; - wdot[27] -= qdot; - wdot[45] += qdot; + wdot[3] += qdot; + wdot[10] -= qdot; + wdot[29] -= qdot; + wdot[44] += qdot; } { - // reaction 530: C3H4-P + H => C2H2 + CH3 - const amrex::Real k_f = 100000000 * exp(-(2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[45]); + // reaction 465: C3H5-T + H => C3H4-P + H2 + const amrex::Real k_f = 3333000; + const amrex::Real qf = k_f * (sc[0] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[20] += qdot; - wdot[27] += qdot; - wdot[45] -= qdot; + wdot[1] += qdot; + wdot[44] -= qdot; + wdot[45] += qdot; } { - // reaction 531: C2H2 + CH3 => C3H4-A + H + // reaction 466: C3H4-P + H2 => C3H5-T + H const amrex::Real k_f = - 67400000000000 * exp((-2.08) * logT - (15896.6144727711) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[27]); + 21380000000 * exp((-0.88) * logT - (35753.5441054253) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; + wdot[1] -= qdot; + wdot[44] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 467: C3H5-T + CH3 => C3H4-P + CH4 + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[20] * sc[44]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; wdot[20] -= qdot; - wdot[27] -= qdot; - wdot[46] += qdot; + wdot[44] -= qdot; + wdot[45] += qdot; } { - // reaction 532: C3H4-A + H => C2H2 + CH3 + // reaction 468: C3H4-P + CH4 => C3H5-T + CH3 const amrex::Real k_f = - 6.407e+19 * exp((-3.345) * logT - (10955.0268145687) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[46]); + 16760000000 * exp((-0.88) * logT - (35995.0881050116) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; + wdot[19] -= qdot; wdot[20] += qdot; - wdot[27] += qdot; - wdot[46] -= qdot; + wdot[44] += qdot; + wdot[45] -= qdot; } { - // reaction 533: C3H3 + H => C3H2 + H2 - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[0] * sc[47]); + // reaction 471: C3H4-A => C3H4-P + const amrex::Real k_f = 1.202e+15 * exp(-(46497.2199203561) * invT); + const amrex::Real qf = k_f * (sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[47] -= qdot; - wdot[48] += qdot; + wdot[45] += qdot; + wdot[46] -= qdot; } { - // reaction 534: C3H2 + H2 => C3H3 + H + // reaction 472: C3H4-P => C3H4-A const amrex::Real k_f = - 59.99 * exp((1.365) * logT - (2068.2204964574) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[48]); + 3.222e+18 * exp((-0.99) * logT - (48605.6977500779) * invT); + const amrex::Real qf = k_f * (sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[47] += qdot; - wdot[48] -= qdot; + wdot[45] -= qdot; + wdot[46] += qdot; } { - // reaction 535: C3H2 + OH => C2H2 + HCO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[4] * sc[48]); + // reaction 473: C3H4-A + O2 => C3H3 + HO2 + const amrex::Real k_f = 40000000 * exp(-(19705.9646329128) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[11] += qdot; - wdot[27] += qdot; - wdot[48] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[46] -= qdot; + wdot[47] += qdot; } { - // reaction 536: C2H2 + HCO => C3H2 + OH + // reaction 474: C3H3 + HO2 => C3H4-A + O2 const amrex::Real k_f = - 22820000000 * exp((-0.254) * logT - (37751.3142686701) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[27]); + 317000 * exp((-0.086) * logT - (156.500383065268) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[47]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[46] += qdot; + wdot[47] -= qdot; + } + + { + // reaction 475: C3H4-A + HO2 => CH2 + CH2CO + OH + const amrex::Real k_f = 4000000 * exp(-(9561.11665028967) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[11] -= qdot; - wdot[27] -= qdot; - wdot[48] += qdot; + wdot[6] -= qdot; + wdot[21] += qdot; + wdot[30] += qdot; + wdot[46] -= qdot; } { - // reaction 537: C3H2 + O2 => CO + H + HCCO - const amrex::Real k_f = 50000000; - const amrex::Real qf = k_f * (sc[3] * sc[48]); + // reaction 476: CH2 + CH2CO + OH => C3H4-A + HO2 + const amrex::Real k_f = 1e-12; + const amrex::Real qf = k_f * (sc[4] * sc[21] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[3] -= qdot; - wdot[8] += qdot; - wdot[31] += qdot; - wdot[48] -= qdot; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[21] -= qdot; + wdot[30] -= qdot; + wdot[46] += qdot; } { - // reaction 538: CH3CHCO + OH => C2H5 + CO2 - const amrex::Real k_f = 1730000 * exp(-(-508.248832462767) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[54]); + // reaction 477: C3H4-A + OH => CH2CO + CH3 + const amrex::Real k_f = 3120000 * exp(-(-199.777016324474) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; - wdot[9] += qdot; - wdot[24] += qdot; - wdot[54] -= qdot; + wdot[20] += qdot; + wdot[30] += qdot; + wdot[46] -= qdot; } { - // reaction 539: CH3CHCO + H => C2H5 + CO - const amrex::Real k_f = 4400000 * exp(-(734.193115409086) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[54]); + // reaction 478: CH2CO + CH3 => C3H4-A + OH + const amrex::Real k_f = + 180600000000 * exp((-1.38) * logT - (18151.0251355762) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[8] += qdot; - wdot[24] += qdot; - wdot[54] -= qdot; + wdot[4] += qdot; + wdot[20] -= qdot; + wdot[30] -= qdot; + wdot[46] += qdot; } { - // reaction 540: CH3CHCO + O => CH3CHO + CO - const amrex::Real k_f = 3200000 * exp(-(-219.905682956663) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[54]); + // reaction 479: C3H4-A + OH => C3H3 + H2O + const amrex::Real k_f = 10 * exp((2) * logT - (503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[8] += qdot; - wdot[28] += qdot; - wdot[54] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[46] -= qdot; + wdot[47] += qdot; } { - // reaction 541: IC3H7O2 => IC3H7 + O2 + // reaction 480: C3H3 + H2O => C3H4-A + OH const amrex::Real k_f = - 3.132e+22 * exp((-2.167) * logT - (19202.7479671081) * invT); - const amrex::Real qf = k_f * (sc[52]); + 0.1602 * exp((2.157) * logT - (15967.0648059838) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[40] += qdot; - wdot[52] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[46] += qdot; + wdot[47] -= qdot; } { - // reaction 542: IC3H7 + O2 => IC3H7O2 - const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc[40]); + // reaction 481: C3H4-A + O => C2H4 + CO + const amrex::Real k_f = 7800000 * exp(-(805.146665287552) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[40] -= qdot; - wdot[52] += qdot; + wdot[2] -= qdot; + wdot[8] += qdot; + wdot[25] += qdot; + wdot[46] -= qdot; } { - // reaction 543: IC3H7O2 => C3H6OOH2-1 - const amrex::Real k_f = 1800000000000 * exp(-(14794.5699746588) * invT); - const amrex::Real qf = k_f * (sc[52]); + // reaction 482: C2H4 + CO => C3H4-A + O + const amrex::Real k_f = + 326.9 * exp((1.252) * logT - (61342.1115615953) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[50] += qdot; - wdot[52] -= qdot; + wdot[2] += qdot; + wdot[8] -= qdot; + wdot[25] -= qdot; + wdot[46] += qdot; } { - // reaction 544: C3H6OOH2-1 => IC3H7O2 + // reaction 483: C3H4-A + O => C2H2 + CH2O const amrex::Real k_f = - 11220000000 * exp((0.119) * logT - (5942.98882315374) * invT); - const amrex::Real qf = k_f * (sc[50]); + 3e-09 * exp((4.61) * logT - (-2135.14831300943) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[50] -= qdot; - wdot[52] += qdot; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[27] += qdot; + wdot[46] -= qdot; } { - // reaction 545: C3H6OOH2-1 => C3H6 + HO2 + // reaction 484: C2H2 + CH2O => C3H4-A + O const amrex::Real k_f = - 3.239e+18 * exp((-2) * logT - (9546.02015031553) * invT); - const amrex::Real qf = k_f * (sc[50]); + 0.000232 * exp((3.23) * logT - (40856.1610966852) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[41] += qdot; - wdot[50] -= qdot; + wdot[2] += qdot; + wdot[10] -= qdot; + wdot[27] -= qdot; + wdot[46] += qdot; } { - // reaction 546: C3H6 + HO2 => C3H6OOH2-1 - const amrex::Real k_f = 100000 * exp(-(5912.79582320546) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[41]); + // reaction 485: C3H4-A + H => C3H3 + H2 + const amrex::Real k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[41] -= qdot; - wdot[50] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[46] -= qdot; + wdot[47] += qdot; } { - // reaction 547: C3H6OOH2-1O2 => C3H6OOH2-1 + O2 + // reaction 486: C3H3 + H2 => C3H4-A + H const amrex::Real k_f = - 5.227e+22 * exp((-2.244) * logT - (19031.6543007345) * invT); - const amrex::Real qf = k_f * (sc[51]); + 0.03022 * exp((2.262) * logT - (10487.0353153704) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[50] += qdot; - wdot[51] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[46] += qdot; + wdot[47] -= qdot; } { - // reaction 548: C3H6OOH2-1 + O2 => C3H6OOH2-1O2 - const amrex::Real k_f = 4520000; - const amrex::Real qf = k_f * (sc[3] * sc[50]); + // reaction 487: C3H4-A + CH3 => C3H3 + CH4 + const amrex::Real k_f = + 3.67e-08 * exp((4.01) * logT - (3436.96982744624) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[50] -= qdot; - wdot[51] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[46] -= qdot; + wdot[47] += qdot; } { - // reaction 549: C3H6OOH2-1O2 => C3KET21 + OH - const amrex::Real k_f = 300000000000 * exp(-(12001.7174794426) * invT); - const amrex::Real qf = k_f * (sc[51]); + // reaction 488: C3H3 + CH4 => C3H4-A + CH3 + const amrex::Real k_f = + 5.06e-08 * exp((3.826) * logT - (12182.8754791323) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[51] -= qdot; - wdot[53] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[46] += qdot; + wdot[47] -= qdot; } { - // reaction 550: C3KET21 + OH => C3H6OOH2-1O2 - const amrex::Real k_f = - 0.001397 * exp((1.834) * logT - (25035.0291237848) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[53]); + // reaction 489: C3H4-A + C3H5-A => C3H3 + C3H6 + const amrex::Real k_f = 200000 * exp(-(3874.76832669634) * invT); + const amrex::Real qf = k_f * (sc[42] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[51] += qdot; - wdot[53] -= qdot; + wdot[41] += qdot; + wdot[42] -= qdot; + wdot[46] -= qdot; + wdot[47] += qdot; } { - // reaction 551: C3KET21 => CH2O + CH3CO + OH - const amrex::Real k_f = 1e+16 * exp(-(21638.3166296029) * invT); - const amrex::Real qf = k_f * (sc[53]); + // reaction 490: C3H3 + C3H6 => C3H4-A + C3H5-A + const amrex::Real k_f = + 26440000000000 * exp((-2.71) * logT - (21205.5502970109) * invT); + const amrex::Real qf = k_f * (sc[41] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[10] += qdot; - wdot[29] += qdot; - wdot[53] -= qdot; + wdot[41] -= qdot; + wdot[42] += qdot; + wdot[46] += qdot; + wdot[47] -= qdot; } { - // reaction 552: C3H5O => C2H3CHO + H - const amrex::Real k_f = 100000000000000 * exp(-(14643.6049749173) * invT); - const amrex::Real qf = k_f * (sc[49]); + // reaction 493: C3H4-P + O2 => CH2 + HCCO + OH + const amrex::Real k_f = 10 * exp((1.5) * logT - (15146.8216407221) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[37] += qdot; - wdot[49] -= qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[21] += qdot; + wdot[31] += qdot; + wdot[45] -= qdot; } { - // reaction 553: C2H3CHO + H => C3H5O - const amrex::Real k_f = - 167600000 * exp((-0.156) * logT - (9908.33614969493) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[37]); + // reaction 494: CH2 + HCCO + OH => C3H4-P + O2 + const amrex::Real k_f = 1e-12; + const amrex::Real qf = k_f * (sc[4] * sc[21] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[37] -= qdot; - wdot[49] += qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[21] -= qdot; + wdot[31] -= qdot; + wdot[45] += qdot; } { - // reaction 554: C3H5O => C2H3 + CH2O - const amrex::Real k_f = - 1.464e+20 * exp((-1.968) * logT - (17657.8728030876) * invT); - const amrex::Real qf = k_f * (sc[49]); + // reaction 495: C3H4-P + O2 => C3H3 + HO2 + const amrex::Real k_f = 20000000 * exp(-(20933.8132974763) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[26] += qdot; - wdot[49] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[45] -= qdot; + wdot[47] += qdot; } { - // reaction 555: C2H3 + CH2O => C3H5O - const amrex::Real k_f = 150000 * exp(-(5334.09665753003) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[26]); + // reaction 496: C3H3 + HO2 => C3H4-P + O2 + const amrex::Real k_f = + 637100 * exp((-0.208) * logT - (513.784215786619) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[26] -= qdot; - wdot[49] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[45] += qdot; + wdot[47] -= qdot; } { - // reaction 556: C3H5O + O2 => C2H3CHO + HO2 - const amrex::Real k_f = 1000000 * exp(-(3019.29999482832) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[49]); + // reaction 497: C3H4-P + HO2 => C2H4 + CO + OH + const amrex::Real k_f = 3000000 * exp(-(9561.11665028967) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[37] += qdot; - wdot[49] -= qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[8] += qdot; + wdot[25] += qdot; + wdot[45] -= qdot; } { - // reaction 557: C2H3CHO + HO2 => C3H5O + O2 - const amrex::Real k_f = 128800 * exp(-(16102.933305751) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[37]); + // reaction 498: C2H4 + CO + OH => C3H4-P + HO2 + const amrex::Real k_f = 1e-12; + const amrex::Real qf = k_f * (sc[4] * sc[8] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[37] -= qdot; - wdot[49] += qdot; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[8] -= qdot; + wdot[25] -= qdot; + wdot[45] += qdot; } { - // reaction 558: IC3H7O2 => C3H6 + HO2 - const amrex::Real k_f = - 1.015e+43 * exp((-9.409) * logT - (20878.4594642378) * invT); - const amrex::Real qf = k_f * (sc[52]); + // reaction 499: C3H4-P + OH => C3H3 + H2O + const amrex::Real k_f = 10 * exp((2) * logT - (503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[41] += qdot; - wdot[52] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[45] -= qdot; + wdot[47] += qdot; } { - // reaction 559: C3H6 + HO2 => IC3H7O2 + // reaction 500: C3H3 + H2O => C3H4-P + OH const amrex::Real k_f = - 1.954e+27 * exp((-7.289) * logT - (8388.62181896468) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[41]); + 0.6441 * exp((2.034) * logT - (15096.4999741416) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[41] -= qdot; - wdot[52] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[45] += qdot; + wdot[47] -= qdot; } { - // reaction 560: SC4H9 => C3H6 + CH3 + // reaction 501: C3H4-P + OH => CH2CO + CH3 const amrex::Real k_f = - 48030000000 * exp((1.044) * logT - (15272.6258071732) * invT); - const amrex::Real qf = k_f * (sc[55]); + 5e-10 * exp((4.5) * logT - (-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; wdot[20] += qdot; - wdot[41] += qdot; - wdot[55] -= qdot; + wdot[30] += qdot; + wdot[45] -= qdot; } { - // reaction 561: C3H6 + CH3 => SC4H9 + // reaction 502: CH2CO + CH3 => C3H4-P + OH const amrex::Real k_f = - 0.0176 * exp((2.48) * logT - (3084.71816138293) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[41]); + 1.079e-08 * exp((4.11) * logT - (15740.6173063716) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[4] += qdot; wdot[20] -= qdot; - wdot[41] -= qdot; - wdot[55] += qdot; + wdot[30] -= qdot; + wdot[45] += qdot; } { - // reaction 562: HO2 + TC4H9 => OH + TC4H9O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[57]); + // reaction 503: C3H4-P + O => C2H3 + HCO + const amrex::Real k_f = 3200000 * exp(-(1011.46549826749) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[57] -= qdot; - wdot[63] += qdot; + wdot[2] -= qdot; + wdot[11] += qdot; + wdot[26] += qdot; + wdot[45] -= qdot; } { - // reaction 563: OH + TC4H9O => HO2 + TC4H9 + // reaction 504: C2H3 + HCO => C3H4-P + O const amrex::Real k_f = - 4083000000000 * exp((-1.329) * logT - (14417.1574753052) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[63]); + 2548000 * exp((-0.39) * logT - (16279.0591387827) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[57] += qdot; - wdot[63] -= qdot; + wdot[2] += qdot; + wdot[11] -= qdot; + wdot[26] -= qdot; + wdot[45] += qdot; } { - // reaction 564: CH3O2 + TC4H9 => CH3O + TC4H9O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[57]); + // reaction 505: C3H4-P + O => CH3 + HCCO + const amrex::Real k_f = 960 * exp((1) * logT); + const amrex::Real qf = k_f * (sc[2] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[18] -= qdot; - wdot[57] -= qdot; - wdot[63] += qdot; + wdot[2] -= qdot; + wdot[20] += qdot; + wdot[31] += qdot; + wdot[45] -= qdot; } { - // reaction 565: CH3O + TC4H9O => CH3O2 + TC4H9 + // reaction 506: CH3 + HCCO => C3H4-P + O const amrex::Real k_f = - 255400000000 * exp((-1.03) * logT - (16550.7961383172) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[63]); + 0.0143 * exp((1.793) * logT - (13581.8178100694) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[18] += qdot; - wdot[57] += qdot; - wdot[63] -= qdot; + wdot[2] += qdot; + wdot[20] -= qdot; + wdot[31] -= qdot; + wdot[45] += qdot; } { - // reaction 566: IC4H9 => H + IC4H8 - const amrex::Real k_f = - 33710000000000 * exp((0.124) * logT - (16938.2729709869) * invT); - const amrex::Real qf = k_f * (sc[56]); + // reaction 507: C3H4-P + O => CH2 + H + HCCO + const amrex::Real k_f = 3.2e-25 * exp(-(1011.46549826749) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[56] -= qdot; - wdot[58] += qdot; + wdot[2] -= qdot; + wdot[21] += qdot; + wdot[31] += qdot; + wdot[45] -= qdot; } { - // reaction 567: H + IC4H8 => IC4H9 - const amrex::Real k_f = - 625000 * exp((0.51) * logT - (1318.42766440837) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[58]); + // reaction 508: CH2 + H + HCCO => C3H4-P + O + const amrex::Real k_f = 1e-42; + const amrex::Real qf = k_f * (sc[0] * sc[21] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[56] += qdot; - wdot[58] -= qdot; + wdot[2] += qdot; + wdot[21] -= qdot; + wdot[31] -= qdot; + wdot[45] += qdot; } { - // reaction 568: IC4H9 => C3H6 + CH3 - const amrex::Real k_f = - 950400000000 * exp((0.773) * logT - (15448.7516402049) * invT); - const amrex::Real qf = k_f * (sc[56]); + // reaction 509: C3H4-P + O => C3H3 + OH + const amrex::Real k_f = 765 * exp((1.5) * logT - (4327.66332592059) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[41] += qdot; - wdot[56] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[45] -= qdot; + wdot[47] += qdot; } { - // reaction 569: C3H6 + CH3 => IC4H9 + // reaction 510: C3H3 + OH => C3H4-P + O const amrex::Real k_f = - 0.00189 * exp((2.67) * logT - (3447.03416076233) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[41]); + 217.7 * exp((1.31) * logT - (11307.2784806321) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[41] -= qdot; - wdot[56] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[45] += qdot; + wdot[47] -= qdot; } { - // reaction 570: TC4H9 => H + IC4H8 + // reaction 511: C3H4-P + H => C3H3 + H2 + const amrex::Real k_f = 20 * exp((2) * logT - (2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[45]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[45] -= qdot; + wdot[47] += qdot; + } + + { + // reaction 512: C3H3 + H2 => C3H4-P + H const amrex::Real k_f = - 1128000000000 * exp((0.703) * logT - (18397.6013018206) * invT); - const amrex::Real qf = k_f * (sc[57]); + 0.1215 * exp((2.14) * logT - (9616.47048352819) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[57] -= qdot; - wdot[58] += qdot; + wdot[1] -= qdot; + wdot[45] += qdot; + wdot[47] -= qdot; } { - // reaction 571: H + IC4H8 => TC4H9 + // reaction 513: C3H4-P + CH3 => C3H3 + CH4 const amrex::Real k_f = - 1060000 * exp((0.51) * logT - (618.956498939805) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[58]); + 1.5e-06 * exp((3.5) * logT - (2818.01332850643) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[57] += qdot; - wdot[58] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[45] -= qdot; + wdot[47] += qdot; } { - // reaction 572: O2 + TC4H9 => HO2 + IC4H8 + // reaction 514: C3H3 + CH4 => C3H4-P + CH3 const amrex::Real k_f = - 8.37e-07 * exp((3.59) * logT - (6018.47132302445) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[57]); + 8.313e-06 * exp((3.195) * logT - (10693.3541483503) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[57] -= qdot; - wdot[58] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[45] += qdot; + wdot[47] -= qdot; } { - // reaction 573: HO2 + IC4H8 => O2 + TC4H9 - const amrex::Real k_f = - 1.648e-06 * exp((3.325) * logT - (12832.0249780204) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[58]); + // reaction 515: C2H3 + C3H4-P => C2H4 + C3H3 + const amrex::Real k_f = 1000000 * exp(-(3874.76832669634) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[57] += qdot; - wdot[58] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + wdot[45] -= qdot; + wdot[47] += qdot; } { - // reaction 574: IC4H9 + O2 => HO2 + IC4H8 + // reaction 516: C2H4 + C3H3 => C2H3 + C3H4-P const amrex::Real k_f = - 1.07e-06 * exp((3.71) * logT - (4690.9857586316) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[56]); + 954100 * exp((-0.39) * logT - (26393.7141214575) * invT); + const amrex::Real qf = k_f * (sc[25] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[56] -= qdot; - wdot[58] += qdot; + wdot[25] -= qdot; + wdot[26] += qdot; + wdot[45] += qdot; + wdot[47] -= qdot; } { - // reaction 575: HO2 + IC4H8 => IC4H9 + O2 - const amrex::Real k_f = - 4.158e-08 * exp((4.024) * logT - (13662.3324765981) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[58]); + // reaction 517: C3H4-P + C3H5-A => C3H3 + C3H6 + const amrex::Real k_f = 1000000 * exp(-(3874.76832669634) * invT); + const amrex::Real qf = k_f * (sc[42] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[56] += qdot; - wdot[58] -= qdot; + wdot[41] += qdot; + wdot[42] -= qdot; + wdot[45] -= qdot; + wdot[47] += qdot; } { - // reaction 576: IC4H9O2 => IC4H9 + O2 + // reaction 518: C3H3 + C3H6 => C3H4-P + C3H5-A const amrex::Real k_f = - 6.64e+19 * exp((-1.575) * logT - (18156.0573022343) * invT); - const amrex::Real qf = k_f * (sc[61]); + 49310000000 * exp((-1.73) * logT - (19097.0724672891) * invT); + const amrex::Real qf = k_f * (sc[41] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[56] += qdot; - wdot[61] -= qdot; + wdot[41] -= qdot; + wdot[42] += qdot; + wdot[45] += qdot; + wdot[47] -= qdot; } { - // reaction 577: IC4H9 + O2 => IC4H9O2 - const amrex::Real k_f = 2260000; - const amrex::Real qf = k_f * (sc[3] * sc[56]); + // reaction 519: C3H3 + OH => C3H2 + H2O + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[4] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[56] -= qdot; - wdot[61] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[47] -= qdot; + wdot[48] += qdot; } { - // reaction 578: TC4H9O2 => O2 + TC4H9 - const amrex::Real k_f = - 3.331e+24 * exp((-2.472) * logT - (19056.8151340247) * invT); - const amrex::Real qf = k_f * (sc[60]); + // reaction 520: C3H2 + H2O => C3H3 + OH + const amrex::Real k_f = 1343000000 * exp(-(7890.437319818) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[57] += qdot; - wdot[60] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[47] += qdot; + wdot[48] -= qdot; } { - // reaction 579: O2 + TC4H9 => TC4H9O2 - const amrex::Real k_f = 14100000; - const amrex::Real qf = k_f * (sc[3] * sc[57]); + // reaction 521: C3H3 + O2 => CH2CO + HCO + const amrex::Real k_f = 30100 * exp(-(1444.23183085955) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[57] -= qdot; - wdot[60] += qdot; + wdot[11] += qdot; + wdot[30] += qdot; + wdot[47] -= qdot; } { - // reaction 580: C3H6 + TC4H9O2 => C3H5-A + TC4H9O2H - const amrex::Real k_f = 324000 * exp(-(7497.92832049032) * invT); - const amrex::Real qf = k_f * (sc[41] * sc[60]); + // reaction 522: CH2CO + HCO => C3H3 + O2 + const amrex::Real k_f = 488100 * exp(-(29926.2951154067) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[30]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] -= qdot; - wdot[42] += qdot; - wdot[60] -= qdot; - wdot[64] += qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[30] -= qdot; + wdot[47] += qdot; } { - // reaction 581: C3H5-A + TC4H9O2H => C3H6 + TC4H9O2 - const amrex::Real k_f = 20000 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[42] * sc[64]); + // reaction 523: C3H2 + O2 => HCCO + HCO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[3] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] += qdot; - wdot[42] -= qdot; - wdot[60] += qdot; - wdot[64] -= qdot; + wdot[3] -= qdot; + wdot[11] += qdot; + wdot[31] += qdot; + wdot[48] -= qdot; } { - // reaction 582: IC4H8 + TC4H9O2 => IC4H7 + TC4H9O2H - const amrex::Real k_f = 1400000 * exp(-(7497.92832049032) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[60]); + // reaction 524: HCCO + HCO => C3H2 + O2 + const amrex::Real k_f = + 232600000 * exp((-0.214) * logT - (38843.2944334663) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[31]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[58] -= qdot; - wdot[59] += qdot; - wdot[60] -= qdot; - wdot[64] += qdot; + wdot[3] += qdot; + wdot[11] -= qdot; + wdot[31] -= qdot; + wdot[48] += qdot; } { - // reaction 583: IC4H7 + TC4H9O2H => IC4H8 + TC4H9O2 - const amrex::Real k_f = 316000 * exp(-(6541.81665546136) * invT); - const amrex::Real qf = k_f * (sc[59] * sc[64]); + // reaction 525: C3H4-A + HO2 => C2H4 + CO + OH + const amrex::Real k_f = 1000000 * exp(-(7045.03332126608) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[58] += qdot; - wdot[59] -= qdot; - wdot[60] += qdot; - wdot[64] -= qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[8] += qdot; + wdot[25] += qdot; + wdot[46] -= qdot; } { - // reaction 584: C2H4 + TC4H9O2 => C2H3 + TC4H9O2H - const amrex::Real k_f = 700000 * exp(-(8610.03715191875) * invT); - const amrex::Real qf = k_f * (sc[25] * sc[60]); + // reaction 526: C2H4 + CO + OH => C3H4-A + HO2 + const amrex::Real k_f = 1e-12; + const amrex::Real qf = k_f * (sc[4] * sc[8] * sc[25]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[8] -= qdot; wdot[25] -= qdot; - wdot[26] += qdot; - wdot[60] -= qdot; - wdot[64] += qdot; + wdot[46] += qdot; } { - // reaction 585: C2H3 + TC4H9O2H => C2H4 + TC4H9O2 - const amrex::Real k_f = 100000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[64]); + // reaction 527: C3H4-A + HO2 => C3H3 + H2O2 + const amrex::Real k_f = 30000000 * exp(-(7045.03332126608) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] += qdot; - wdot[26] -= qdot; - wdot[60] += qdot; - wdot[64] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[46] -= qdot; + wdot[47] += qdot; } { - // reaction 586: CH4 + TC4H9O2 => CH3 + TC4H9O2H - const amrex::Real k_f = 11300000 * exp(-(10295.8129823646) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[60]); + // reaction 528: C3H3 + H2O2 => C3H4-A + HO2 + const amrex::Real k_f = + 15510000000 * exp((-1.38) * logT - (22141.5332954077) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[60] -= qdot; - wdot[64] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[46] += qdot; + wdot[47] -= qdot; } { - // reaction 587: CH3 + TC4H9O2H => CH4 + TC4H9O2 - const amrex::Real k_f = 750 * exp(-(644.117332230041) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[64]); + // reaction 529: C2H2 + CH3 => C3H4-P + H + const amrex::Real k_f = + 422.9 * exp((1.143) * logT - (6083.88948957906) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; + wdot[0] += qdot; wdot[20] -= qdot; - wdot[60] += qdot; - wdot[64] -= qdot; + wdot[27] -= qdot; + wdot[45] += qdot; } { - // reaction 588: H2 + TC4H9O2 => H + TC4H9O2H - const amrex::Real k_f = 30100000 * exp(-(13098.7298108969) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[60]); + // reaction 530: C3H4-P + H => C2H2 + CH3 + const amrex::Real k_f = 100000000 * exp(-(2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[45]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[20] += qdot; + wdot[27] += qdot; + wdot[45] -= qdot; + } + + { + // reaction 531: C2H2 + CH3 => C3H4-A + H + const amrex::Real k_f = + 67400000000000 * exp((-2.08) * logT - (15896.6144727711) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[1] -= qdot; - wdot[60] -= qdot; - wdot[64] += qdot; + wdot[20] -= qdot; + wdot[27] -= qdot; + wdot[46] += qdot; } { - // reaction 589: H + TC4H9O2H => H2 + TC4H9O2 - const amrex::Real k_f = 48000000 * exp(-(4000.57249314752) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[64]); + // reaction 532: C3H4-A + H => C2H2 + CH3 + const amrex::Real k_f = + 6.407e+19 * exp((-3.345) * logT - (10955.0268145687) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[60] += qdot; - wdot[64] -= qdot; + wdot[20] += qdot; + wdot[27] += qdot; + wdot[46] -= qdot; } { - // reaction 590: C2H6 + TC4H9O2 => C2H5 + TC4H9O2H - const amrex::Real k_f = 17000000 * exp(-(10295.8129823646) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[60]); + // reaction 533: C3H3 + H => C3H2 + H2 + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[0] * sc[47]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[23] -= qdot; - wdot[24] += qdot; - wdot[60] -= qdot; - wdot[64] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[47] -= qdot; + wdot[48] += qdot; } { - // reaction 591: C2H5 + TC4H9O2H => C2H6 + TC4H9O2 - const amrex::Real k_f = 500000 * exp(-(3270.90832773068) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[64]); + // reaction 534: C3H2 + H2 => C3H3 + H + const amrex::Real k_f = + 59.99 * exp((1.365) * logT - (2068.2204964574) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[23] += qdot; - wdot[24] -= qdot; - wdot[60] += qdot; - wdot[64] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[47] += qdot; + wdot[48] -= qdot; } { - // reaction 592: CH3CHO + TC4H9O2 => CH3CO + TC4H9O2H - const amrex::Real k_f = 2800000 * exp(-(6843.74665494419) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[60]); + // reaction 535: C3H2 + OH => C2H2 + HCO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[4] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] -= qdot; - wdot[29] += qdot; - wdot[60] -= qdot; - wdot[64] += qdot; + wdot[4] -= qdot; + wdot[11] += qdot; + wdot[27] += qdot; + wdot[48] -= qdot; } { - // reaction 593: CH3CO + TC4H9O2H => CH3CHO + TC4H9O2 - const amrex::Real k_f = 1000000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[29] * sc[64]); + // reaction 536: C2H2 + HCO => C3H2 + OH + const amrex::Real k_f = + 22820000000 * exp((-0.254) * logT - (37751.3142686701) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] += qdot; - wdot[29] -= qdot; - wdot[60] += qdot; - wdot[64] -= qdot; + wdot[4] += qdot; + wdot[11] -= qdot; + wdot[27] -= qdot; + wdot[48] += qdot; } { - // reaction 594: C2H3CHO + TC4H9O2 => C2H3CO + TC4H9O2H - const amrex::Real k_f = 2800000 * exp(-(6843.74665494419) * invT); - const amrex::Real qf = k_f * (sc[37] * sc[60]); + // reaction 537: C3H2 + O2 => CO + H + HCCO + const amrex::Real k_f = 50000000; + const amrex::Real qf = k_f * (sc[3] * sc[48]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[37] -= qdot; - wdot[38] += qdot; - wdot[60] -= qdot; - wdot[64] += qdot; + wdot[0] += qdot; + wdot[3] -= qdot; + wdot[8] += qdot; + wdot[31] += qdot; + wdot[48] -= qdot; } { - // reaction 595: C2H3CO + TC4H9O2H => C2H3CHO + TC4H9O2 - const amrex::Real k_f = 1000000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[38] * sc[64]); + // reaction 538: CH3CHCO + OH => C2H5 + CO2 + const amrex::Real k_f = 1730000 * exp(-(-508.248832462767) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[54]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[37] += qdot; - wdot[38] -= qdot; - wdot[60] += qdot; - wdot[64] -= qdot; + wdot[4] -= qdot; + wdot[9] += qdot; + wdot[24] += qdot; + wdot[54] -= qdot; } { - // reaction 596: HO2 + TC4H9O2 => O2 + TC4H9O2H - const amrex::Real k_f = 17500 * exp(-(-1648.03458051046) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[60]); + // reaction 539: CH3CHCO + H => C2H5 + CO + const amrex::Real k_f = 4400000 * exp(-(734.193115409086) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[54]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[60] -= qdot; - wdot[64] += qdot; + wdot[0] -= qdot; + wdot[8] += qdot; + wdot[24] += qdot; + wdot[54] -= qdot; } { - // reaction 597: O2 + TC4H9O2H => HO2 + TC4H9O2 - const amrex::Real k_f = - 38500000 * exp((-0.795) * logT - (16918.1443043547) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[64]); + // reaction 540: CH3CHCO + O => CH3CHO + CO + const amrex::Real k_f = 3200000 * exp(-(-219.905682956663) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[54]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[60] += qdot; - wdot[64] -= qdot; + wdot[2] -= qdot; + wdot[8] += qdot; + wdot[28] += qdot; + wdot[54] -= qdot; } { - // reaction 598: H2O2 + TC4H9O2 => HO2 + TC4H9O2H - const amrex::Real k_f = 2400000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[60]); + // reaction 541: IC3H7O2 => IC3H7 + O2 + const amrex::Real k_f = + 3.132e+22 * exp((-2.167) * logT - (19202.7479671081) * invT); + const amrex::Real qf = k_f * (sc[52]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[60] -= qdot; - wdot[64] += qdot; + wdot[3] += qdot; + wdot[40] += qdot; + wdot[52] -= qdot; } { - // reaction 599: HO2 + TC4H9O2H => H2O2 + TC4H9O2 - const amrex::Real k_f = 2400000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[64]); + // reaction 542: IC3H7 + O2 => IC3H7O2 + const amrex::Real k_f = 7540000; + const amrex::Real qf = k_f * (sc[3] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[60] += qdot; - wdot[64] -= qdot; + wdot[3] -= qdot; + wdot[40] -= qdot; + wdot[52] += qdot; } { - // reaction 600: CH2O + TC4H9O2 => HCO + TC4H9O2H - const amrex::Real k_f = 130000 * exp(-(4528.94999224248) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[60]); + // reaction 543: IC3H7O2 => C3H6OOH2-1 + const amrex::Real k_f = 1800000000000 * exp(-(14794.5699746588) * invT); + const amrex::Real qf = k_f * (sc[52]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[11] += qdot; - wdot[60] -= qdot; - wdot[64] += qdot; + wdot[50] += qdot; + wdot[52] -= qdot; } { - // reaction 601: HCO + TC4H9O2H => CH2O + TC4H9O2 - const amrex::Real k_f = 25000 * exp(-(5082.48832462767) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[64]); + // reaction 544: C3H6OOH2-1 => IC3H7O2 + const amrex::Real k_f = + 11220000000 * exp((0.119) * logT - (5942.98882315374) * invT); + const amrex::Real qf = k_f * (sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[60] += qdot; - wdot[64] -= qdot; + wdot[50] -= qdot; + wdot[52] += qdot; } { - // reaction 602: CH3O2 + TC4H9O2 => CH3O + O2 + TC4H9O + // reaction 545: C3H6OOH2-1 => C3H6 + HO2 const amrex::Real k_f = - 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[60]); + 3.239e+18 * exp((-2) * logT - (9546.02015031553) * invT); + const amrex::Real qf = k_f * (sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[16] += qdot; - wdot[18] -= qdot; - wdot[60] -= qdot; - wdot[63] += qdot; + wdot[6] += qdot; + wdot[41] += qdot; + wdot[50] -= qdot; } { - // reaction 603: C2H5O2 + TC4H9O2 => C2H5O + O2 + TC4H9O - const amrex::Real k_f = - 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - const amrex::Real qf = k_f * (sc[33] * sc[60]); + // reaction 546: C3H6 + HO2 => C3H6OOH2-1 + const amrex::Real k_f = 100000 * exp(-(5912.79582320546) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[32] += qdot; - wdot[33] -= qdot; - wdot[60] -= qdot; - wdot[63] += qdot; + wdot[6] -= qdot; + wdot[41] -= qdot; + wdot[50] += qdot; } { - // reaction 604: 2 TC4H9O2 => O2 + 2 TC4H9O + // reaction 547: C3H6OOH2-1O2 => C3H6OOH2-1 + O2 const amrex::Real k_f = - 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - const amrex::Real qf = k_f * ((sc[60] * sc[60])); + 5.227e+22 * exp((-2.244) * logT - (19031.6543007345) * invT); + const amrex::Real qf = k_f * (sc[51]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[60] -= 2.000000 * qdot; - wdot[63] += 2.000000 * qdot; + wdot[50] += qdot; + wdot[51] -= qdot; } { - // reaction 605: HO2 + TC4H9O2 => O2 + OH + TC4H9O - const amrex::Real k_f = - 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[60]); + // reaction 548: C3H6OOH2-1 + O2 => C3H6OOH2-1O2 + const amrex::Real k_f = 4520000; + const amrex::Real qf = k_f * (sc[3] * sc[50]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[60] -= qdot; - wdot[63] += qdot; + wdot[3] -= qdot; + wdot[50] -= qdot; + wdot[51] += qdot; } { - // reaction 606: CH3 + TC4H9O2 => CH3O + TC4H9O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[60]); + // reaction 549: C3H6OOH2-1O2 => C3KET21 + OH + const amrex::Real k_f = 300000000000 * exp(-(12001.7174794426) * invT); + const amrex::Real qf = k_f * (sc[51]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[20] -= qdot; - wdot[60] -= qdot; - wdot[63] += qdot; + wdot[4] += qdot; + wdot[51] -= qdot; + wdot[53] += qdot; } { - // reaction 607: CH3O + TC4H9O => CH3 + TC4H9O2 + // reaction 550: C3KET21 + OH => C3H6OOH2-1O2 const amrex::Real k_f = - 782400 * exp((0.229) * logT - (14261.1603089058) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[63]); + 0.001397 * exp((1.834) * logT - (25035.0291237848) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[53]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[20] += qdot; - wdot[60] += qdot; - wdot[63] -= qdot; + wdot[4] -= qdot; + wdot[51] += qdot; + wdot[53] -= qdot; } { - // reaction 608: C2H5 + TC4H9O2 => C2H5O + TC4H9O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[60]); + // reaction 551: C3KET21 => CH2O + CH3CO + OH + const amrex::Real k_f = 1e+16 * exp(-(21638.3166296029) * invT); + const amrex::Real qf = k_f * (sc[53]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[24] -= qdot; - wdot[32] += qdot; - wdot[60] -= qdot; - wdot[63] += qdot; + wdot[4] += qdot; + wdot[10] += qdot; + wdot[29] += qdot; + wdot[53] -= qdot; } { - // reaction 609: C2H5O + TC4H9O => C2H5 + TC4H9O2 - const amrex::Real k_f = - 111200000 * exp((-0.372) * logT - (15473.9124734951) * invT); - const amrex::Real qf = k_f * (sc[32] * sc[63]); + // reaction 552: C3H5O => C2H3CHO + H + const amrex::Real k_f = 100000000000000 * exp(-(14643.6049749173) * invT); + const amrex::Real qf = k_f * (sc[49]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[24] += qdot; - wdot[32] -= qdot; - wdot[60] += qdot; - wdot[63] -= qdot; + wdot[0] += qdot; + wdot[37] += qdot; + wdot[49] -= qdot; } { - // reaction 610: TC4H9 + TC4H9O2 => 2 TC4H9O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[57] * sc[60]); + // reaction 553: C2H3CHO + H => C3H5O + const amrex::Real k_f = + 167600000 * exp((-0.156) * logT - (9908.33614969493) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[57] -= qdot; - wdot[60] -= qdot; - wdot[63] += 2.000000 * qdot; + wdot[0] -= qdot; + wdot[37] -= qdot; + wdot[49] += qdot; } { - // reaction 611: 2 TC4H9O => TC4H9 + TC4H9O2 + // reaction 554: C3H5O => C2H3 + CH2O const amrex::Real k_f = - 73730000000 * exp((-0.978) * logT - (16480.3458051046) * invT); - const amrex::Real qf = k_f * ((sc[63] * sc[63])); + 1.464e+20 * exp((-1.968) * logT - (17657.8728030876) * invT); + const amrex::Real qf = k_f * (sc[49]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[57] += qdot; - wdot[60] += qdot; - wdot[63] -= 2.000000 * qdot; + wdot[10] += qdot; + wdot[26] += qdot; + wdot[49] -= qdot; } { - // reaction 612: C3H5-A + TC4H9O2 => C3H5O + TC4H9O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[42] * sc[60]); + // reaction 555: C2H3 + CH2O => C3H5O + const amrex::Real k_f = 150000 * exp(-(5334.09665753003) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[26]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[42] -= qdot; + wdot[10] -= qdot; + wdot[26] -= qdot; wdot[49] += qdot; - wdot[60] -= qdot; - wdot[63] += qdot; } { - // reaction 613: C3H5O + TC4H9O => C3H5-A + TC4H9O2 - const amrex::Real k_f = - 28980 * exp((0.411) * logT - (7930.69465308238) * invT); - const amrex::Real qf = k_f * (sc[49] * sc[63]); + // reaction 556: C3H5O + O2 => C2H3CHO + HO2 + const amrex::Real k_f = 1000000 * exp(-(3019.29999482832) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[49]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[42] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[37] += qdot; wdot[49] -= qdot; - wdot[60] += qdot; - wdot[63] -= qdot; } { - // reaction 614: IC4H7 + TC4H9O2 => IC4H7O + TC4H9O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[59] * sc[60]); + // reaction 557: C2H3CHO + HO2 => C3H5O + O2 + const amrex::Real k_f = 128800 * exp(-(16102.933305751) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[59] -= qdot; - wdot[60] -= qdot; - wdot[63] += qdot; - wdot[65] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[37] -= qdot; + wdot[49] += qdot; } { - // reaction 615: IC4H7O + TC4H9O => IC4H7 + TC4H9O2 + // reaction 558: IC3H7O2 => C3H6 + HO2 const amrex::Real k_f = - 61720 * exp((0.401) * logT - (7507.99265380642) * invT); - const amrex::Real qf = k_f * (sc[63] * sc[65]); + 1.015e+43 * exp((-9.409) * logT - (20878.4594642378) * invT); + const amrex::Real qf = k_f * (sc[52]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[59] += qdot; - wdot[60] += qdot; - wdot[63] -= qdot; - wdot[65] -= qdot; + wdot[6] += qdot; + wdot[41] += qdot; + wdot[52] -= qdot; } { - // reaction 616: TC4H9O2H => OH + TC4H9O - const amrex::Real k_f = 5.95e+15 * exp(-(21406.8369633328) * invT); - const amrex::Real qf = k_f * (sc[64]); + // reaction 559: C3H6 + HO2 => IC3H7O2 + const amrex::Real k_f = + 1.954e+27 * exp((-7.289) * logT - (8388.62181896468) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[63] += qdot; - wdot[64] -= qdot; + wdot[6] -= qdot; + wdot[41] -= qdot; + wdot[52] += qdot; } { - // reaction 617: OH + TC4H9O => TC4H9O2H + // reaction 560: SC4H9 => C3H6 + CH3 const amrex::Real k_f = - 6.677 * exp((1.939) * logT - (-1299.30543110779) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[63]); + 48030000000 * exp((1.044) * logT - (15272.6258071732) * invT); + const amrex::Real qf = k_f * (sc[55]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[63] -= qdot; - wdot[64] += qdot; + wdot[20] += qdot; + wdot[41] += qdot; + wdot[55] -= qdot; } { - // reaction 618: TC4H9O => CH3 + CH3COCH3 + // reaction 561: C3H6 + CH3 => SC4H9 const amrex::Real k_f = - 9.558e+22 * exp((-2.548) * logT - (9384.99081725802) * invT); - const amrex::Real qf = k_f * (sc[63]); + 0.0176 * exp((2.48) * logT - (3084.71816138293) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[35] += qdot; - wdot[63] -= qdot; + wdot[20] -= qdot; + wdot[41] -= qdot; + wdot[55] += qdot; } { - // reaction 619: CH3 + CH3COCH3 => TC4H9O - const amrex::Real k_f = 150000 * exp(-(5988.27832307616) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[35]); + // reaction 562: HO2 + TC4H9 => OH + TC4H9O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[35] -= qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[57] -= qdot; wdot[63] += qdot; } { - // reaction 620: IC3H7CHO => H + TC3H6CHO + // reaction 563: OH + TC4H9O => HO2 + TC4H9 const amrex::Real k_f = - 2.304e+18 * exp((-0.91) * logT - (46295.9332540342) * invT); - const amrex::Real qf = k_f * (sc[66]); + 4083000000000 * exp((-1.329) * logT - (14417.1574753052) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[57] += qdot; + wdot[63] -= qdot; } { - // reaction 621: H + TC3H6CHO => IC3H7CHO - const amrex::Real k_f = 200000000; - const amrex::Real qf = k_f * (sc[0] * sc[67]); + // reaction 564: CH3O2 + TC4H9 => CH3O + TC4H9O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[66] += qdot; - wdot[67] -= qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + wdot[57] -= qdot; + wdot[63] += qdot; } { - // reaction 622: IC3H7CHO => HCO + IC3H7 + // reaction 565: CH3O + TC4H9O => CH3O2 + TC4H9 const amrex::Real k_f = - 1.129e+17 * exp((-0.03) * logT - (40136.5612645844) * invT); - const amrex::Real qf = k_f * (sc[66]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[40] += qdot; - wdot[66] -= qdot; - } - - { - // reaction 623: HCO + IC3H7 => IC3H7CHO - const amrex::Real k_f = 18100000; - const amrex::Real qf = k_f * (sc[11] * sc[40]); + 255400000000 * exp((-1.03) * logT - (16550.7961383172) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[40] -= qdot; - wdot[66] += qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + wdot[57] += qdot; + wdot[63] -= qdot; } { - // reaction 624: HO2 + IC3H7CHO => H2O2 + TC3H6CHO - const amrex::Real k_f = 80000 * exp(-(5998.34265639226) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[66]); + // reaction 566: IC4H9 => H + IC4H8 + const amrex::Real k_f = + 33710000000000 * exp((0.124) * logT - (16938.2729709869) * invT); + const amrex::Real qf = k_f * (sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; + wdot[0] += qdot; + wdot[56] -= qdot; + wdot[58] += qdot; } { - // reaction 625: H2O2 + TC3H6CHO => HO2 + IC3H7CHO + // reaction 567: H + IC4H8 => IC4H9 const amrex::Real k_f = - 3366000 * exp((-0.42) * logT - (5560.54415714215) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[67]); + 625000 * exp((0.51) * logT - (1318.42766440837) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[66] += qdot; - wdot[67] -= qdot; + wdot[0] -= qdot; + wdot[56] += qdot; + wdot[58] -= qdot; } { - // reaction 626: IC3H7CHO + OH => H2O + TC3H6CHO - const amrex::Real k_f = 1684000 * exp(-(-393.012215993486) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[66]); + // reaction 568: IC4H9 => C3H6 + CH3 + const amrex::Real k_f = + 950400000000 * exp((0.773) * logT - (15448.7516402049) * invT); + const amrex::Real qf = k_f * (sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; + wdot[20] += qdot; + wdot[41] += qdot; + wdot[56] -= qdot; } { - // reaction 627: H2O + TC3H6CHO => IC3H7CHO + OH + // reaction 569: C3H6 + CH3 => IC4H9 const amrex::Real k_f = - 11940000 * exp((-0.09) * logT - (15000.8888076387) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[67]); + 0.00189 * exp((2.67) * logT - (3447.03416076233) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[66] += qdot; - wdot[67] -= qdot; + wdot[20] -= qdot; + wdot[41] -= qdot; + wdot[56] += qdot; } { - // reaction 628: IC4H9O2 => IC4H8O2H-I - const amrex::Real k_f = 75000000000 * exp(-(12278.4866456352) * invT); - const amrex::Real qf = k_f * (sc[61]); + // reaction 570: TC4H9 => H + IC4H8 + const amrex::Real k_f = + 1128000000000 * exp((0.703) * logT - (18397.6013018206) * invT); + const amrex::Real qf = k_f * (sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[61] -= qdot; - wdot[62] += qdot; + wdot[0] += qdot; + wdot[57] -= qdot; + wdot[58] += qdot; } { - // reaction 629: IC4H8O2H-I => IC4H9O2 + // reaction 571: H + IC4H8 => TC4H9 const amrex::Real k_f = - 181500000000 * exp((-0.507) * logT - (4501.77629228902) * invT); - const amrex::Real qf = k_f * (sc[62]); + 1060000 * exp((0.51) * logT - (618.956498939805) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[61] += qdot; - wdot[62] -= qdot; + wdot[0] -= qdot; + wdot[57] += qdot; + wdot[58] -= qdot; } { - // reaction 630: IC4H9O2 => HO2 + IC4H8 + // reaction 572: O2 + TC4H9 => HO2 + IC4H8 const amrex::Real k_f = - 2.265e+35 * exp((-7.22) * logT - (19872.0261326284) * invT); - const amrex::Real qf = k_f * (sc[61]); + 8.37e-07 * exp((3.59) * logT - (6018.47132302445) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[6] += qdot; + wdot[57] -= qdot; wdot[58] += qdot; - wdot[61] -= qdot; } { - // reaction 631: HO2 + IC4H8 => IC4H9O2 + // reaction 573: HO2 + IC4H8 => O2 + TC4H9 const amrex::Real k_f = - 2.996e+20 * exp((-5.331) * logT - (10688.3219816922) * invT); + 1.648e-06 * exp((3.325) * logT - (12832.0249780204) * invT); const amrex::Real qf = k_f * (sc[6] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] += qdot; wdot[6] -= qdot; + wdot[57] += qdot; wdot[58] -= qdot; - wdot[61] += qdot; } { - // reaction 632: TC4H9O2 => HO2 + IC4H8 + // reaction 574: IC4H9 + O2 => HO2 + IC4H8 const amrex::Real k_f = - 7.612e+42 * exp((-9.41) * logT - (20878.4594642378) * invT); - const amrex::Real qf = k_f * (sc[60]); + 1.07e-06 * exp((3.71) * logT - (4690.9857586316) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[6] += qdot; + wdot[56] -= qdot; wdot[58] += qdot; - wdot[60] -= qdot; } { - // reaction 633: HO2 + IC4H8 => TC4H9O2 + // reaction 575: HO2 + IC4H8 => IC4H9 + O2 const amrex::Real k_f = - 6.344e+25 * exp((-7.203) * logT - (8635.19798520899) * invT); + 4.158e-08 * exp((4.024) * logT - (13662.3324765981) * invT); const amrex::Real qf = k_f * (sc[6] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] += qdot; wdot[6] -= qdot; + wdot[56] += qdot; wdot[58] -= qdot; - wdot[60] += qdot; } { - // reaction 634: IC4H8OOH-IO2 => IC4H8O2H-I + O2 + // reaction 576: IC4H9O2 => IC4H9 + O2 const amrex::Real k_f = - 1.44e+20 * exp((-1.627) * logT - (17959.8028025704) * invT); - const amrex::Real qf = k_f * (sc[68]); + 6.64e+19 * exp((-1.575) * logT - (18156.0573022343) * invT); + const amrex::Real qf = k_f * (sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[62] += qdot; - wdot[68] -= qdot; + wdot[56] += qdot; + wdot[61] -= qdot; } { - // reaction 635: IC4H8O2H-I + O2 => IC4H8OOH-IO2 + // reaction 577: IC4H9 + O2 => IC4H9O2 const amrex::Real k_f = 2260000; - const amrex::Real qf = k_f * (sc[3] * sc[62]); + const amrex::Real qf = k_f * (sc[3] * sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[62] -= qdot; - wdot[68] += qdot; + wdot[56] -= qdot; + wdot[61] += qdot; } { - // reaction 636: IC4H8OOH-IO2 => IC4KETII + OH - const amrex::Real k_f = 50000000000 * exp(-(10768.836648221) * invT); - const amrex::Real qf = k_f * (sc[68]); + // reaction 578: TC4H9O2 => O2 + TC4H9 + const amrex::Real k_f = + 3.331e+24 * exp((-2.472) * logT - (19056.8151340247) * invT); + const amrex::Real qf = k_f * (sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[68] -= qdot; - wdot[69] += qdot; + wdot[3] += qdot; + wdot[57] += qdot; + wdot[60] -= qdot; } { - // reaction 637: IC4KETII + OH => IC4H8OOH-IO2 - const amrex::Real k_f = - 0.001986 * exp((1.455) * logT - (22352.8842950456) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[69]); + // reaction 579: O2 + TC4H9 => TC4H9O2 + const amrex::Real k_f = 14100000; + const amrex::Real qf = k_f * (sc[3] * sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[68] += qdot; - wdot[69] -= qdot; + wdot[3] -= qdot; + wdot[57] -= qdot; + wdot[60] += qdot; } { - // reaction 638: IC4KETII => C2H5CO + CH2O + OH - const amrex::Real k_f = 1.5e+16 * exp(-(21135.0999637982) * invT); - const amrex::Real qf = k_f * (sc[69]); + // reaction 580: C3H6 + TC4H9O2 => C3H5-A + TC4H9O2H + const amrex::Real k_f = 324000 * exp(-(7497.92832049032) * invT); + const amrex::Real qf = k_f * (sc[41] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[10] += qdot; - wdot[39] += qdot; - wdot[69] -= qdot; + wdot[41] -= qdot; + wdot[42] += qdot; + wdot[60] -= qdot; + wdot[64] += qdot; } { - // reaction 639: IC4H8O2H-I => C3H6 + CH2O + OH - const amrex::Real k_f = - 8.451e+15 * exp((-0.68) * logT - (14678.8301415237) * invT); - const amrex::Real qf = k_f * (sc[62]); + // reaction 581: C3H5-A + TC4H9O2H => C3H6 + TC4H9O2 + const amrex::Real k_f = 20000 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[42] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[10] += qdot; wdot[41] += qdot; - wdot[62] -= qdot; + wdot[42] -= qdot; + wdot[60] += qdot; + wdot[64] -= qdot; } { - // reaction 640: IC4H8 => C3H5-T + CH3 - const amrex::Real k_f = - 1.92e+66 * exp((-14.22) * logT - (64462.0548895846) * invT); - const amrex::Real qf = k_f * (sc[58]); + // reaction 582: IC4H8 + TC4H9O2 => IC4H7 + TC4H9O2H + const amrex::Real k_f = 1400000 * exp(-(7497.92832049032) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[44] += qdot; wdot[58] -= qdot; + wdot[59] += qdot; + wdot[60] -= qdot; + wdot[64] += qdot; } { - // reaction 641: C3H5-T + CH3 => IC4H8 - const amrex::Real k_f = - 1.561e+50 * exp((-12.293) * logT - (13133.9549775032) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[44]); + // reaction 583: IC4H7 + TC4H9O2H => IC4H8 + TC4H9O2 + const amrex::Real k_f = 316000 * exp(-(6541.81665546136) * invT); + const amrex::Real qf = k_f * (sc[59] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[44] -= qdot; wdot[58] += qdot; + wdot[59] -= qdot; + wdot[60] += qdot; + wdot[64] -= qdot; } { - // reaction 642: IC4H8 => H + IC4H7 - const amrex::Real k_f = - 3.07e+55 * exp((-11.49) * logT - (57517.6649014795) * invT); - const amrex::Real qf = k_f * (sc[58]); + // reaction 584: C2H4 + TC4H9O2 => C2H3 + TC4H9O2H + const amrex::Real k_f = 700000 * exp(-(8610.03715191875) * invT); + const amrex::Real qf = k_f * (sc[25] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[25] -= qdot; + wdot[26] += qdot; + wdot[60] -= qdot; + wdot[64] += qdot; } { - // reaction 643: H + IC4H7 => IC4H8 - const amrex::Real k_f = - 1.428e+49 * exp((-11.738) * logT - (13284.9199772446) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[59]); + // reaction 585: C2H3 + TC4H9O2H => C2H4 + TC4H9O2 + const amrex::Real k_f = 100000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; + wdot[60] += qdot; + wdot[64] -= qdot; } { - // reaction 644: H + IC4H8 => C3H6 + CH3 - const amrex::Real k_f = - 5.68e+27 * exp((-5.72) * logT - (10064.3333160944) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[58]); + // reaction 586: CH4 + TC4H9O2 => CH3 + TC4H9O2H + const amrex::Real k_f = 11300000 * exp(-(10295.8129823646) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; + wdot[19] -= qdot; wdot[20] += qdot; - wdot[41] += qdot; - wdot[58] -= qdot; + wdot[60] -= qdot; + wdot[64] += qdot; } { - // reaction 645: C3H6 + CH3 => H + IC4H8 - const amrex::Real k_f = - 6.093e+20 * exp((-4.209) * logT - (13687.4933098884) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[41]); + // reaction 587: CH3 + TC4H9O2H => CH4 + TC4H9O2 + const amrex::Real k_f = 750 * exp(-(644.117332230041) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; + wdot[19] += qdot; wdot[20] -= qdot; - wdot[41] -= qdot; - wdot[58] += qdot; + wdot[60] += qdot; + wdot[64] -= qdot; } { - // reaction 646: H + IC4H8 => H2 + IC4H7 - const amrex::Real k_f = - 0.34 * exp((2.5) * logT - (1254.01593118536) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[58]); + // reaction 588: H2 + TC4H9O2 => H + TC4H9O2H + const amrex::Real k_f = 30100000 * exp(-(13098.7298108969) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[60]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[60] -= qdot; + wdot[64] += qdot; + } + + { + // reaction 589: H + TC4H9O2H => H2 + TC4H9O2 + const amrex::Real k_f = 48000000 * exp(-(4000.57249314752) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; wdot[1] += qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[60] += qdot; + wdot[64] -= qdot; } { - // reaction 647: H2 + IC4H7 => H + IC4H8 - const amrex::Real k_f = - 0.0632 * exp((2.528) * logT - (9138.41465101371) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[59]); + // reaction 590: C2H6 + TC4H9O2 => C2H5 + TC4H9O2H + const amrex::Real k_f = 17000000 * exp(-(10295.8129823646) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[23] -= qdot; + wdot[24] += qdot; + wdot[60] -= qdot; + wdot[64] += qdot; } { - // reaction 648: IC4H8 + O => CH2CO + 2 CH3 - const amrex::Real k_f = - 33.3 * exp((1.76) * logT - (38.2444666011587) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[58]); + // reaction 591: C2H5 + TC4H9O2H => C2H6 + TC4H9O2 + const amrex::Real k_f = 500000 * exp(-(3270.90832773068) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[20] += 2.000000 * qdot; - wdot[30] += qdot; - wdot[58] -= qdot; + wdot[23] += qdot; + wdot[24] -= qdot; + wdot[60] += qdot; + wdot[64] -= qdot; } { - // reaction 649: IC4H8 + O => 2 H + IC3H6CO - const amrex::Real k_f = - 16.6 * exp((1.76) * logT - (38.2444666011587) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[58]); + // reaction 592: CH3CHO + TC4H9O2 => CH3CO + TC4H9O2H + const amrex::Real k_f = 2800000 * exp(-(6843.74665494419) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += 2.000000 * qdot; - wdot[2] -= qdot; - wdot[58] -= qdot; - wdot[75] += qdot; + wdot[28] -= qdot; + wdot[29] += qdot; + wdot[60] -= qdot; + wdot[64] += qdot; } { - // reaction 650: IC4H8 + O => IC4H7 + OH - const amrex::Real k_f = - 120600 * exp((0.7) * logT - (3841.05281008743) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[58]); + // reaction 593: CH3CO + TC4H9O2H => CH3CHO + TC4H9O2 + const amrex::Real k_f = 1000000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[28] += qdot; + wdot[29] -= qdot; + wdot[60] += qdot; + wdot[64] -= qdot; } { - // reaction 651: IC4H7 + OH => IC4H8 + O - const amrex::Real k_f = - 11640 * exp((0.709) * logT - (11015.4128144653) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[59]); + // reaction 594: C2H3CHO + TC4H9O2 => C2H3CO + TC4H9O2H + const amrex::Real k_f = 2800000 * exp(-(6843.74665494419) * invT); + const amrex::Real qf = k_f * (sc[37] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[37] -= qdot; + wdot[38] += qdot; + wdot[60] -= qdot; + wdot[64] += qdot; } { - // reaction 652: CH3 + IC4H8 => CH4 + IC4H7 - const amrex::Real k_f = - 4.42e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[58]); + // reaction 595: C2H3CO + TC4H9O2H => C2H3CHO + TC4H9O2 + const amrex::Real k_f = 1000000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[38] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[37] += qdot; + wdot[38] -= qdot; + wdot[60] += qdot; + wdot[64] -= qdot; } { - // reaction 653: CH4 + IC4H7 => CH3 + IC4H8 - const amrex::Real k_f = - 0.0007495 * exp((3.082) * logT - (11518.62948027) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[59]); + // reaction 596: HO2 + TC4H9O2 => O2 + TC4H9O2H + const amrex::Real k_f = 17500 * exp(-(-1648.03458051046) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[60] -= qdot; + wdot[64] += qdot; } { - // reaction 654: HO2 + IC4H8 => H2O2 + IC4H7 + // reaction 597: O2 + TC4H9O2H => HO2 + TC4H9O2 const amrex::Real k_f = - 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[58]); + 38500000 * exp((-0.795) * logT - (16918.1443043547) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[60] += qdot; + wdot[64] -= qdot; } { - // reaction 655: H2O2 + IC4H7 => HO2 + IC4H8 - const amrex::Real k_f = - 2.073 * exp((1.933) * logT - (6833.68232162809) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[59]); + // reaction 598: H2O2 + TC4H9O2 => HO2 + TC4H9O2H + const amrex::Real k_f = 2400000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[6] += qdot; wdot[7] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[60] -= qdot; + wdot[64] += qdot; } { - // reaction 656: IC4H8 + O2CHO => HO2CHO + IC4H7 - const amrex::Real k_f = - 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[58]); + // reaction 599: HO2 + TC4H9O2H => H2O2 + TC4H9O2 + const amrex::Real k_f = 2400000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[13] -= qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[60] += qdot; + wdot[64] -= qdot; } { - // reaction 657: HO2CHO + IC4H7 => IC4H8 + O2CHO - const amrex::Real k_f = - 6.514e-13 * exp((4.9) * logT - (-1745.15539701077) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[59]); + // reaction 600: CH2O + TC4H9O2 => HCO + TC4H9O2H + const amrex::Real k_f = 130000 * exp(-(4528.94999224248) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[60] -= qdot; + wdot[64] += qdot; } { - // reaction 658: IC4H8 + O2 => HO2 + IC4H7 - const amrex::Real k_f = 6000000 * exp(-(20078.3449656083) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[58]); + // reaction 601: HCO + TC4H9O2H => CH2O + TC4H9O2 + const amrex::Real k_f = 25000 * exp(-(5082.48832462767) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[60] += qdot; + wdot[64] -= qdot; } { - // reaction 659: HO2 + IC4H7 => IC4H8 + O2 + // reaction 602: CH3O2 + TC4H9O2 => CH3O + O2 + TC4H9O const amrex::Real k_f = - 5848000 * exp((-0.32) * logT - (444.340315905567) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[59]); + 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[6] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + wdot[60] -= qdot; + wdot[63] += qdot; } { - // reaction 660: C3H5-A + IC4H8 => C3H6 + IC4H7 - const amrex::Real k_f = 794000 * exp(-(10315.9416489968) * invT); - const amrex::Real qf = k_f * (sc[42] * sc[58]); + // reaction 603: C2H5O2 + TC4H9O2 => C2H5O + O2 + TC4H9O + const amrex::Real k_f = + 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + const amrex::Real qf = k_f * (sc[33] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] += qdot; - wdot[42] -= qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[3] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + wdot[60] -= qdot; + wdot[63] += qdot; } { - // reaction 661: C3H6 + IC4H7 => C3H5-A + IC4H8 + // reaction 604: 2 TC4H9O2 => O2 + 2 TC4H9O const amrex::Real k_f = - 440000000000000 * exp((-1.33) * logT - (30499.9621144241) * invT); - const amrex::Real qf = k_f * (sc[41] * sc[59]); + 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + const amrex::Real qf = k_f * ((sc[60] * sc[60])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] -= qdot; - wdot[42] += qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[3] += qdot; + wdot[60] -= 2.000000 * qdot; + wdot[63] += 2.000000 * qdot; } { - // reaction 662: C3H5-S + IC4H8 => C3H6 + IC4H7 - const amrex::Real k_f = 794000 * exp(-(10315.9416489968) * invT); - const amrex::Real qf = k_f * (sc[43] * sc[58]); + // reaction 605: HO2 + TC4H9O2 => O2 + OH + TC4H9O + const amrex::Real k_f = + 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] += qdot; - wdot[43] -= qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[3] += qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[60] -= qdot; + wdot[63] += qdot; } { - // reaction 663: C3H6 + IC4H7 => C3H5-S + IC4H8 + // reaction 606: CH3 + TC4H9O2 => CH3O + TC4H9O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[60]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[16] += qdot; + wdot[20] -= qdot; + wdot[60] -= qdot; + wdot[63] += qdot; + } + + { + // reaction 607: CH3O + TC4H9O => CH3 + TC4H9O2 const amrex::Real k_f = - 559200000000000 * exp((-1.27) * logT - (41349.3134291738) * invT); - const amrex::Real qf = k_f * (sc[41] * sc[59]); + 782400 * exp((0.229) * logT - (14261.1603089058) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] -= qdot; - wdot[43] += qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[16] -= qdot; + wdot[20] += qdot; + wdot[60] += qdot; + wdot[63] -= qdot; } { - // reaction 664: C3H5-T + IC4H8 => C3H6 + IC4H7 - const amrex::Real k_f = 794000 * exp(-(10315.9416489968) * invT); - const amrex::Real qf = k_f * (sc[44] * sc[58]); + // reaction 608: C2H5 + TC4H9O2 => C2H5O + TC4H9O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] += qdot; - wdot[44] -= qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[24] -= qdot; + wdot[32] += qdot; + wdot[60] -= qdot; + wdot[63] += qdot; } { - // reaction 665: C3H6 + IC4H7 => C3H5-T + IC4H8 + // reaction 609: C2H5O + TC4H9O => C2H5 + TC4H9O2 const amrex::Real k_f = - 559200000000000 * exp((-1.27) * logT - (40342.8800975644) * invT); - const amrex::Real qf = k_f * (sc[41] * sc[59]); + 111200000 * exp((-0.372) * logT - (15473.9124734951) * invT); + const amrex::Real qf = k_f * (sc[32] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] -= qdot; - wdot[44] += qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[24] += qdot; + wdot[32] -= qdot; + wdot[60] += qdot; + wdot[63] -= qdot; } { - // reaction 666: IC4H8 + OH => H2O + IC4H7 - const amrex::Real k_f = 5.2 * exp((2) * logT - (-149.958566409806) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[58]); + // reaction 610: TC4H9 + TC4H9O2 => 2 TC4H9O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[57] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[57] -= qdot; + wdot[60] -= qdot; + wdot[63] += 2.000000 * qdot; } { - // reaction 667: H2O + IC4H7 => IC4H8 + OH + // reaction 611: 2 TC4H9O => TC4H9 + TC4H9O2 const amrex::Real k_f = - 10.25 * exp((1.922) * logT - (15232.3684739089) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[59]); + 73730000000 * exp((-0.978) * logT - (16480.3458051046) * invT); + const amrex::Real qf = k_f * ((sc[63] * sc[63])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[57] += qdot; + wdot[60] += qdot; + wdot[63] -= 2.000000 * qdot; } { - // reaction 668: IC4H8 + O => HCO + IC3H7 + // reaction 612: C3H5-A + TC4H9O2 => C3H5O + TC4H9O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[42] * sc[60]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[42] -= qdot; + wdot[49] += qdot; + wdot[60] -= qdot; + wdot[63] += qdot; + } + + { + // reaction 613: C3H5O + TC4H9O => C3H5-A + TC4H9O2 const amrex::Real k_f = - 15.8 * exp((1.76) * logT - (-611.911465618539) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[58]); + 28980 * exp((0.411) * logT - (7930.69465308238) * invT); + const amrex::Real qf = k_f * (sc[49] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[11] += qdot; - wdot[40] += qdot; - wdot[58] -= qdot; + wdot[42] += qdot; + wdot[49] -= qdot; + wdot[60] += qdot; + wdot[63] -= qdot; } { - // reaction 669: HCO + IC3H7 => IC4H8 + O - const amrex::Real k_f = - 4.538e-06 * exp((3.06) * logT - (10914.7694813044) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[40]); + // reaction 614: IC4H7 + TC4H9O2 => IC4H7O + TC4H9O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[59] * sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[11] -= qdot; - wdot[40] -= qdot; - wdot[58] += qdot; + wdot[59] -= qdot; + wdot[60] -= qdot; + wdot[63] += qdot; + wdot[65] += qdot; } { - // reaction 670: CH3O2 + IC4H8 => CH3O2H + IC4H7 + // reaction 615: IC4H7O + TC4H9O => IC4H7 + TC4H9O2 const amrex::Real k_f = - 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[58]); + 61720 * exp((0.401) * logT - (7507.99265380642) * invT); + const amrex::Real qf = k_f * (sc[63] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[58] -= qdot; wdot[59] += qdot; + wdot[60] += qdot; + wdot[63] -= qdot; + wdot[65] -= qdot; } { - // reaction 671: CH3O2H + IC4H7 => CH3O2 + IC4H8 - const amrex::Real k_f = - 40.34 * exp((1.488) * logT - (6033.56782299859) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[59]); + // reaction 616: TC4H9O2H => OH + TC4H9O + const amrex::Real k_f = 5.95e+15 * exp(-(21406.8369633328) * invT); + const amrex::Real qf = k_f * (sc[64]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[4] += qdot; + wdot[63] += qdot; + wdot[64] -= qdot; } { - // reaction 672: IC4H7 + O2 => IC3H5CHO + OH + // reaction 617: OH + TC4H9O => TC4H9O2H const amrex::Real k_f = - 24700000 * exp((-0.45) * logT - (11584.0476468246) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[59]); + 6.677 * exp((1.939) * logT - (-1299.30543110779) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[59] -= qdot; - wdot[72] += qdot; + wdot[4] -= qdot; + wdot[63] -= qdot; + wdot[64] += qdot; } { - // reaction 673: IC3H5CHO + OH => IC4H7 + O2 + // reaction 618: TC4H9O => CH3 + CH3COCH3 const amrex::Real k_f = - 33720000 * exp((-0.577) * logT - (36739.8487704026) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[72]); + 9.558e+22 * exp((-2.548) * logT - (9384.99081725802) * invT); + const amrex::Real qf = k_f * (sc[63]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[4] -= qdot; - wdot[59] += qdot; - wdot[72] -= qdot; + wdot[20] += qdot; + wdot[35] += qdot; + wdot[63] -= qdot; } { - // reaction 674: IC4H7 + O2 => CH2O + CH3COCH2 - const amrex::Real k_f = - 7140000000 * exp((-1.21) * logT - (10592.7108151893) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[59]); + // reaction 619: CH3 + CH3COCH3 => TC4H9O + const amrex::Real k_f = 150000 * exp(-(5988.27832307616) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[10] += qdot; - wdot[36] += qdot; - wdot[59] -= qdot; + wdot[20] -= qdot; + wdot[35] -= qdot; + wdot[63] += qdot; } { - // reaction 675: CH2O + CH3COCH2 => IC4H7 + O2 + // reaction 620: IC3H7CHO => H + TC3H6CHO const amrex::Real k_f = - 1700000 * exp((-0.407) * logT - (44408.8707572665) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[36]); + 2.304e+18 * exp((-0.91) * logT - (46295.9332540342) * invT); + const amrex::Real qf = k_f * (sc[66]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[10] -= qdot; - wdot[36] -= qdot; - wdot[59] += qdot; + wdot[0] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; } { - // reaction 676: IC4H7 + O2 => C3H4-A + CH2O + OH - const amrex::Real k_f = - 7.29e+23 * exp((-5.71) * logT - (10793.9974815112) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[59]); + // reaction 621: H + TC3H6CHO => IC3H7CHO + const amrex::Real k_f = 200000000; + const amrex::Real qf = k_f * (sc[0] * sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[10] += qdot; - wdot[46] += qdot; - wdot[59] -= qdot; + wdot[0] -= qdot; + wdot[66] += qdot; + wdot[67] -= qdot; } { - // reaction 677: IC4H7 + O => H + IC3H5CHO - const amrex::Real k_f = 60300000; - const amrex::Real qf = k_f * (sc[2] * sc[59]); + // reaction 622: IC3H7CHO => HCO + IC3H7 + const amrex::Real k_f = + 1.129e+17 * exp((-0.03) * logT - (40136.5612645844) * invT); + const amrex::Real qf = k_f * (sc[66]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[2] -= qdot; - wdot[59] -= qdot; - wdot[72] += qdot; + wdot[11] += qdot; + wdot[40] += qdot; + wdot[66] -= qdot; } { - // reaction 678: H + IC3H5CHO => IC4H7 + O - const amrex::Real k_f = - 28440000000 * exp((-0.519) * logT - (33579.6481091489) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[72]); + // reaction 623: HCO + IC3H7 => IC3H7CHO + const amrex::Real k_f = 18100000; + const amrex::Real qf = k_f * (sc[11] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[2] += qdot; - wdot[59] += qdot; - wdot[72] -= qdot; + wdot[11] -= qdot; + wdot[40] -= qdot; + wdot[66] += qdot; } { - // reaction 679: IC4H7 => C3H4-A + CH3 - const amrex::Real k_f = - 1.23e+47 * exp((-9.74) * logT - (37368.8696026585) * invT); - const amrex::Real qf = k_f * (sc[59]); + // reaction 624: HO2 + IC3H7CHO => H2O2 + TC3H6CHO + const amrex::Real k_f = 80000 * exp(-(5998.34265639226) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[66]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[46] += qdot; - wdot[59] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; } { - // reaction 680: C3H4-A + CH3 => IC4H7 + // reaction 625: H2O2 + TC3H6CHO => HO2 + IC3H7CHO const amrex::Real k_f = - 1.649e+32 * exp((-7.768) * logT - (11342.5036472384) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[46]); + 3366000 * exp((-0.42) * logT - (5560.54415714215) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[46] -= qdot; - wdot[59] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[66] += qdot; + wdot[67] -= qdot; } { - // reaction 681: CH3O2 + IC4H7 => CH3O + IC4H7O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[59]); + // reaction 626: IC3H7CHO + OH => H2O + TC3H6CHO + const amrex::Real k_f = 1684000 * exp(-(-393.012215993486) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[66]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[18] -= qdot; - wdot[59] -= qdot; - wdot[65] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; } { - // reaction 682: CH3O + IC4H7O => CH3O2 + IC4H7 + // reaction 627: H2O + TC3H6CHO => IC3H7CHO + OH const amrex::Real k_f = - 213800 * exp((0.349) * logT - (7578.44298701908) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[65]); + 11940000 * exp((-0.09) * logT - (15000.8888076387) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[18] += qdot; - wdot[59] += qdot; - wdot[65] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[66] += qdot; + wdot[67] -= qdot; } { - // reaction 683: HO2 + IC4H7 => IC4H7O + OH - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[59]); + // reaction 628: IC4H9O2 => IC4H8O2H-I + const amrex::Real k_f = 75000000000 * exp(-(12278.4866456352) * invT); + const amrex::Real qf = k_f * (sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[59] -= qdot; - wdot[65] += qdot; + wdot[61] -= qdot; + wdot[62] += qdot; } { - // reaction 684: IC4H7O + OH => HO2 + IC4H7 + // reaction 629: IC4H8O2H-I => IC4H9O2 const amrex::Real k_f = - 3418000 * exp((0.05) * logT - (5444.80432400707) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[65]); + 181500000000 * exp((-0.507) * logT - (4501.77629228902) * invT); + const amrex::Real qf = k_f * (sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[59] += qdot; - wdot[65] -= qdot; + wdot[61] += qdot; + wdot[62] -= qdot; } { - // reaction 685: IC4H7O => C3H5-T + CH2O + // reaction 630: IC4H9O2 => HO2 + IC4H8 const amrex::Real k_f = - 2.925e+21 * exp((-2.391) * logT - (17909.48113599) * invT); - const amrex::Real qf = k_f * (sc[65]); + 2.265e+35 * exp((-7.22) * logT - (19872.0261326284) * invT); + const amrex::Real qf = k_f * (sc[61]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[44] += qdot; - wdot[65] -= qdot; + wdot[6] += qdot; + wdot[58] += qdot; + wdot[61] -= qdot; } { - // reaction 686: C3H5-T + CH2O => IC4H7O - const amrex::Real k_f = 100000 * exp(-(6340.52998913947) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[44]); + // reaction 631: HO2 + IC4H8 => IC4H9O2 + const amrex::Real k_f = + 2.996e+20 * exp((-5.331) * logT - (10688.3219816922) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[44] -= qdot; - wdot[65] += qdot; + wdot[6] -= qdot; + wdot[58] -= qdot; + wdot[61] += qdot; } { - // reaction 687: IC4H7O => IC4H6OH - const amrex::Real k_f = 139100000000 * exp(-(7850.17998655363) * invT); - const amrex::Real qf = k_f * (sc[65]); + // reaction 632: TC4H9O2 => HO2 + IC4H8 + const amrex::Real k_f = + 7.612e+42 * exp((-9.41) * logT - (20878.4594642378) * invT); + const amrex::Real qf = k_f * (sc[60]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[65] -= qdot; - wdot[71] += qdot; + wdot[6] += qdot; + wdot[58] += qdot; + wdot[60] -= qdot; } { - // reaction 688: IC4H6OH => IC4H7O + // reaction 633: HO2 + IC4H8 => TC4H9O2 const amrex::Real k_f = - 423300000000 * exp((-0.164) * logT - (15936.8718060355) * invT); - const amrex::Real qf = k_f * (sc[71]); + 6.344e+25 * exp((-7.203) * logT - (8635.19798520899) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[65] += qdot; - wdot[71] -= qdot; + wdot[6] -= qdot; + wdot[58] -= qdot; + wdot[60] += qdot; } { - // reaction 689: IC4H7O => H + IC3H5CHO - const amrex::Real k_f = 50000000000000 * exp(-(14643.6049749173) * invT); - const amrex::Real qf = k_f * (sc[65]); + // reaction 634: IC4H8OOH-IO2 => IC4H8O2H-I + O2 + const amrex::Real k_f = + 1.44e+20 * exp((-1.627) * logT - (17959.8028025704) * invT); + const amrex::Real qf = k_f * (sc[68]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[65] -= qdot; - wdot[72] += qdot; + wdot[3] += qdot; + wdot[62] += qdot; + wdot[68] -= qdot; } { - // reaction 690: H + IC3H5CHO => IC4H7O - const amrex::Real k_f = - 66700000 * exp((-0.105) * logT - (9264.21881746489) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[72]); + // reaction 635: IC4H8O2H-I + O2 => IC4H8OOH-IO2 + const amrex::Real k_f = 2260000; + const amrex::Real qf = k_f * (sc[3] * sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[65] += qdot; - wdot[72] -= qdot; + wdot[3] -= qdot; + wdot[62] -= qdot; + wdot[68] += qdot; } { - // reaction 691: H2 + IC4H6OH => H + IC4H7OH - const amrex::Real k_f = - 0.0216 * exp((2.38) * logT - (9556.08448363163) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[71]); + // reaction 636: IC4H8OOH-IO2 => IC4KETII + OH + const amrex::Real k_f = 50000000000 * exp(-(10768.836648221) * invT); + const amrex::Real qf = k_f * (sc[68]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[70] += qdot; - wdot[71] -= qdot; + wdot[4] += qdot; + wdot[68] -= qdot; + wdot[69] += qdot; } { - // reaction 692: H + IC4H7OH => H2 + IC4H6OH + // reaction 637: IC4KETII + OH => IC4H8OOH-IO2 const amrex::Real k_f = - 0.0005614 * exp((2.98) * logT - (704.000115460803) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[70]); + 0.001986 * exp((1.455) * logT - (22352.8842950456) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[69]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[70] -= qdot; - wdot[71] += qdot; + wdot[4] -= qdot; + wdot[68] += qdot; + wdot[69] -= qdot; } { - // reaction 693: HO2 + IC4H6OH => IC4H7OH + O2 - const amrex::Real k_f = - 55700000 * exp((-0.315) * logT - (433.772765923668) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[71]); + // reaction 638: IC4KETII => C2H5CO + CH2O + OH + const amrex::Real k_f = 1.5e+16 * exp(-(21135.0999637982) * invT); + const amrex::Real qf = k_f * (sc[69]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[70] += qdot; - wdot[71] -= qdot; + wdot[4] += qdot; + wdot[10] += qdot; + wdot[39] += qdot; + wdot[69] -= qdot; } { - // reaction 694: IC4H7OH + O2 => HO2 + IC4H6OH - const amrex::Real k_f = 60000000 * exp(-(20078.3449656083) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[70]); + // reaction 639: IC4H8O2H-I => C3H6 + CH2O + OH + const amrex::Real k_f = + 8.451e+15 * exp((-0.68) * logT - (14678.8301415237) * invT); + const amrex::Real qf = k_f * (sc[62]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[70] -= qdot; - wdot[71] += qdot; + wdot[4] += qdot; + wdot[10] += qdot; + wdot[41] += qdot; + wdot[62] -= qdot; } { - // reaction 695: CH2O + IC4H6OH => HCO + IC4H7OH - const amrex::Real k_f = 630 * exp((1.9) * logT - (9153.51115098785) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[71]); + // reaction 640: IC4H8 => C3H5-T + CH3 + const amrex::Real k_f = + 1.92e+66 * exp((-14.22) * logT - (64462.0548895846) * invT); + const amrex::Real qf = k_f * (sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[11] += qdot; - wdot[70] += qdot; - wdot[71] -= qdot; + wdot[20] += qdot; + wdot[44] += qdot; + wdot[58] -= qdot; } { - // reaction 696: HCO + IC4H7OH => CH2O + IC4H6OH + // reaction 641: C3H5-T + CH3 => IC4H8 const amrex::Real k_f = - 21.01 * exp((2.153) * logT - (8922.03148471768) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[70]); + 1.561e+50 * exp((-12.293) * logT - (13133.9549775032) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[70] -= qdot; - wdot[71] += qdot; + wdot[20] -= qdot; + wdot[44] -= qdot; + wdot[58] += qdot; } { - // reaction 697: IC4H6OH + IC4H8 => IC4H7 + IC4H7OH + // reaction 642: IC4H8 => H + IC4H7 const amrex::Real k_f = - 0.00047 * exp((3.3) * logT - (9983.81864956564) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[71]); + 3.07e+55 * exp((-11.49) * logT - (57517.6649014795) * invT); + const amrex::Real qf = k_f * (sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] += qdot; wdot[58] -= qdot; wdot[59] += qdot; - wdot[70] += qdot; - wdot[71] -= qdot; } { - // reaction 698: IC4H7 + IC4H7OH => IC4H6OH + IC4H8 + // reaction 643: H + IC4H7 => IC4H8 const amrex::Real k_f = - 2.814e-07 * exp((3.9) * logT - (3281.47587771258) * invT); - const amrex::Real qf = k_f * (sc[59] * sc[70]); + 1.428e+49 * exp((-11.738) * logT - (13284.9199772446) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; wdot[58] += qdot; wdot[59] -= qdot; - wdot[70] -= qdot; - wdot[71] += qdot; } { - // reaction 699: IC4H7OH => H + IC4H6OH + // reaction 644: H + IC4H8 => C3H6 + CH3 const amrex::Real k_f = - 4.902e+16 * exp((-0.4) * logT - (45214.0174225541) * invT); - const amrex::Real qf = k_f * (sc[70]); + 5.68e+27 * exp((-5.72) * logT - (10064.3333160944) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[70] -= qdot; - wdot[71] += qdot; + wdot[0] -= qdot; + wdot[20] += qdot; + wdot[41] += qdot; + wdot[58] -= qdot; } { - // reaction 700: H + IC4H6OH => IC4H7OH - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[0] * sc[71]); + // reaction 645: C3H6 + CH3 => H + IC4H8 + const amrex::Real k_f = + 6.093e+20 * exp((-4.209) * logT - (13687.4933098884) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[70] += qdot; - wdot[71] -= qdot; + wdot[0] += qdot; + wdot[20] -= qdot; + wdot[41] -= qdot; + wdot[58] += qdot; } { - // reaction 701: HO2 + IC4H7OH => H2O2 + IC4H6OH + // reaction 646: H + IC4H8 => H2 + IC4H7 const amrex::Real k_f = - 0.007644 * exp((2.712) * logT - (7009.80815465975) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[70]); + 0.34 * exp((2.5) * logT - (1254.01593118536) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[70] -= qdot; - wdot[71] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 702: H2O2 + IC4H6OH => HO2 + IC4H7OH + // reaction 647: H2 + IC4H7 => H + IC4H8 const amrex::Real k_f = - 0.783 * exp((2.05) * logT - (6833.68232162809) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[71]); + 0.0632 * exp((2.528) * logT - (9138.41465101371) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[70] += qdot; - wdot[71] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 703: IC4H6OH => C3H4-A + CH2OH + // reaction 648: IC4H8 + O => CH2CO + 2 CH3 const amrex::Real k_f = - 7.244e+19 * exp((-1.859) * logT - (28708.5107841593) * invT); - const amrex::Real qf = k_f * (sc[71]); + 33.3 * exp((1.76) * logT - (38.2444666011587) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[46] += qdot; - wdot[71] -= qdot; + wdot[2] -= qdot; + wdot[20] += 2.000000 * qdot; + wdot[30] += qdot; + wdot[58] -= qdot; } { - // reaction 704: C3H4-A + CH2OH => IC4H6OH - const amrex::Real k_f = 100000 * exp(-(4629.59332540342) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[46]); + // reaction 649: IC4H8 + O => 2 H + IC3H6CO + const amrex::Real k_f = + 16.6 * exp((1.76) * logT - (38.2444666011587) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] -= qdot; - wdot[46] -= qdot; - wdot[71] += qdot; + wdot[0] += 2.000000 * qdot; + wdot[2] -= qdot; + wdot[58] -= qdot; + wdot[75] += qdot; } { - // reaction 705: IC4H7O + O2 => HO2 + IC3H5CHO - const amrex::Real k_f = 30000 * exp(-(829.804281911983) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[65]); + // reaction 650: IC4H8 + O => IC4H7 + OH + const amrex::Real k_f = + 120600 * exp((0.7) * logT - (3841.05281008743) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[65] -= qdot; - wdot[72] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 706: HO2 + IC3H5CHO => IC4H7O + O2 + // reaction 651: IC4H7 + OH => IC4H8 + O const amrex::Real k_f = - 63120 * exp((-0.14) * logT - (19615.385633068) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[72]); + 11640 * exp((0.709) * logT - (11015.4128144653) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[65] += qdot; - wdot[72] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 707: HO2 + IC4H7O => H2O2 + IC3H5CHO - const amrex::Real k_f = 300000; - const amrex::Real qf = k_f * (sc[6] * sc[65]); + // reaction 652: CH3 + IC4H8 => CH4 + IC4H7 + const amrex::Real k_f = + 4.42e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[65] -= qdot; - wdot[72] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 708: H2O2 + IC3H5CHO => HO2 + IC4H7O + // reaction 653: CH4 + IC4H7 => CH3 + IC4H8 const amrex::Real k_f = - 893000000 * exp((-0.8) * logT - (39502.5082656705) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[72]); + 0.0007495 * exp((3.082) * logT - (11518.62948027) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[65] += qdot; - wdot[72] -= qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 709: CH3 + IC4H7O => CH4 + IC3H5CHO - const amrex::Real k_f = 24000000; - const amrex::Real qf = k_f * (sc[20] * sc[65]); + // reaction 654: HO2 + IC4H8 => H2O2 + IC4H7 + const amrex::Real k_f = + 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[65] -= qdot; - wdot[72] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 710: CH4 + IC3H5CHO => CH3 + IC4H7O + // reaction 655: H2O2 + IC4H7 => HO2 + IC4H8 const amrex::Real k_f = - 72610000000 * exp((-0.47) * logT - (47951.5160845317) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[72]); + 2.073 * exp((1.933) * logT - (6833.68232162809) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[65] += qdot; - wdot[72] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 711: IC4H7O + O => IC3H5CHO + OH - const amrex::Real k_f = 6000000; - const amrex::Real qf = k_f * (sc[2] * sc[65]); + // reaction 656: IC4H8 + O2CHO => HO2CHO + IC4H7 + const amrex::Real k_f = + 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[65] -= qdot; - wdot[72] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 712: IC3H5CHO + OH => IC4H7O + O + // reaction 657: HO2CHO + IC4H7 => IC4H8 + O2CHO const amrex::Real k_f = - 305200000 * exp((-0.47) * logT - (46658.2492534136) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[72]); + 6.514e-13 * exp((4.9) * logT - (-1745.15539701077) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[65] += qdot; - wdot[72] -= qdot; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 713: IC4H7O + OH => H2O + IC3H5CHO - const amrex::Real k_f = 18100000; - const amrex::Real qf = k_f * (sc[4] * sc[65]); + // reaction 658: IC4H8 + O2 => HO2 + IC4H7 + const amrex::Real k_f = 6000000 * exp(-(20078.3449656083) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[65] -= qdot; - wdot[72] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 714: H2O + IC3H5CHO => IC4H7O + OH + // reaction 659: HO2 + IC4H7 => IC4H8 + O2 const amrex::Real k_f = - 9076000000 * exp((-0.47) * logT - (55353.8332385192) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[72]); + 5848000 * exp((-0.32) * logT - (444.340315905567) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[65] += qdot; - wdot[72] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 715: H + IC4H7O => H2 + IC3H5CHO - const amrex::Real k_f = 19900000; - const amrex::Real qf = k_f * (sc[0] * sc[65]); + // reaction 660: C3H5-A + IC4H8 => C3H6 + IC4H7 + const amrex::Real k_f = 794000 * exp(-(10315.9416489968) * invT); + const amrex::Real qf = k_f * (sc[42] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[65] -= qdot; - wdot[72] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 716: H2 + IC3H5CHO => H + IC4H7O + // reaction 661: C3H6 + IC4H7 => C3H5-A + IC4H8 const amrex::Real k_f = - 2305000000 * exp((-0.47) * logT - (47709.9720849455) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[72]); + 440000000000000 * exp((-1.33) * logT - (30499.9621144241) * invT); + const amrex::Real qf = k_f * (sc[41] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[65] += qdot; - wdot[72] -= qdot; + wdot[41] -= qdot; + wdot[42] += qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 717: IC3H5CHO + OH => H2O + IC3H5CO - const amrex::Real k_f = - 26900 * exp((0.76) * logT - (-171.093666373605) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[72]); + // reaction 662: C3H5-S + IC4H8 => C3H6 + IC4H7 + const amrex::Real k_f = 794000 * exp(-(10315.9416489968) * invT); + const amrex::Real qf = k_f * (sc[43] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[72] -= qdot; - wdot[73] += qdot; + wdot[41] += qdot; + wdot[43] -= qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 718: H2O + IC3H5CO => IC3H5CHO + OH + // reaction 663: C3H6 + IC4H7 => C3H5-S + IC4H8 const amrex::Real k_f = - 44000 * exp((0.78) * logT - (18156.0573022343) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[73]); + 559200000000000 * exp((-1.27) * logT - (41349.3134291738) * invT); + const amrex::Real qf = k_f * (sc[41] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[72] += qdot; - wdot[73] -= qdot; + wdot[41] -= qdot; + wdot[43] += qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 719: HO2 + IC3H5CHO => H2O2 + IC3H5CO - const amrex::Real k_f = 1000000 * exp(-(5998.34265639226) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[72]); + // reaction 664: C3H5-T + IC4H8 => C3H6 + IC4H7 + const amrex::Real k_f = 794000 * exp(-(10315.9416489968) * invT); + const amrex::Real qf = k_f * (sc[44] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[72] -= qdot; - wdot[73] += qdot; + wdot[41] += qdot; + wdot[44] -= qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 720: H2O2 + IC3H5CO => HO2 + IC3H5CHO + // reaction 665: C3H6 + IC4H7 => C3H5-T + IC4H8 const amrex::Real k_f = - 9709000 * exp((-0.31) * logT - (8494.29731878367) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[73]); + 559200000000000 * exp((-1.27) * logT - (40342.8800975644) * invT); + const amrex::Real qf = k_f * (sc[41] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[72] += qdot; - wdot[73] -= qdot; + wdot[41] -= qdot; + wdot[44] += qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 721: CH3 + IC3H5CHO => CH4 + IC3H5CO - const amrex::Real k_f = 3980000 * exp(-(4377.98499250106) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[72]); + // reaction 666: IC4H8 + OH => H2O + IC4H7 + const amrex::Real k_f = 5.2 * exp((2) * logT - (-149.958566409806) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[72] -= qdot; - wdot[73] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 722: CH4 + IC3H5CO => CH3 + IC3H5CHO + // reaction 667: H2O + IC4H7 => IC4H8 + OH const amrex::Real k_f = - 39280000 * exp((0.02) * logT - (15322.9474737537) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[73]); + 10.25 * exp((1.922) * logT - (15232.3684739089) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[72] += qdot; - wdot[73] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 723: IC3H5CHO + O => IC3H5CO + OH - const amrex::Real k_f = 7180000 * exp(-(698.967948802756) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[72]); + // reaction 668: IC4H8 + O => HCO + IC3H7 + const amrex::Real k_f = + 15.8 * exp((1.76) * logT - (-611.911465618539) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] -= qdot; - wdot[4] += qdot; - wdot[72] -= qdot; - wdot[73] += qdot; + wdot[11] += qdot; + wdot[40] += qdot; + wdot[58] -= qdot; } { - // reaction 724: IC3H5CO + OH => IC3H5CHO + O + // reaction 669: HCO + IC3H7 => IC4H8 + O const amrex::Real k_f = - 1191000 * exp((0.02) * logT - (10346.134648945) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[73]); + 4.538e-06 * exp((3.06) * logT - (10914.7694813044) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[2] += qdot; - wdot[4] -= qdot; - wdot[72] += qdot; - wdot[73] -= qdot; + wdot[11] -= qdot; + wdot[40] -= qdot; + wdot[58] += qdot; } { - // reaction 725: IC3H5CHO + O2 => HO2 + IC3H5CO - const amrex::Real k_f = 20000000 * exp(-(20480.9182982521) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[72]); + // reaction 670: CH3O2 + IC4H8 => CH3O2H + IC4H7 + const amrex::Real k_f = + 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[72] -= qdot; - wdot[73] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[58] -= qdot; + wdot[59] += qdot; } { - // reaction 726: HO2 + IC3H5CO => IC3H5CHO + O2 + // reaction 671: CH3O2H + IC4H7 => CH3O2 + IC4H8 const amrex::Real k_f = - 182400 * exp((0.311) * logT - (2685.66734539979) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[73]); + 40.34 * exp((1.488) * logT - (6033.56782299859) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[72] += qdot; - wdot[73] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[58] += qdot; + wdot[59] -= qdot; } { - // reaction 727: H + IC3H5CHO => H2 + IC3H5CO - const amrex::Real k_f = 2600000 * exp(-(1308.36333109227) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[72]); + // reaction 672: IC4H7 + O2 => IC3H5CHO + OH + const amrex::Real k_f = + 24700000 * exp((-0.45) * logT - (11584.0476468246) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[72] -= qdot; - wdot[73] += qdot; + wdot[3] -= qdot; + wdot[4] += qdot; + wdot[59] -= qdot; + wdot[72] += qdot; } { - // reaction 728: H2 + IC3H5CO => H + IC3H5CHO + // reaction 673: IC3H5CHO + OH => IC4H7 + O2 const amrex::Real k_f = - 982200 * exp((0.02) * logT - (12011.7818127587) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[73]); + 33720000 * exp((-0.577) * logT - (36739.8487704026) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[72] += qdot; - wdot[73] -= qdot; + wdot[3] += qdot; + wdot[4] -= qdot; + wdot[59] += qdot; + wdot[72] -= qdot; } { - // reaction 729: IC3H5CO => C3H5-T + CO + // reaction 674: IC4H7 + O2 => CH2O + CH3COCH2 const amrex::Real k_f = - 1.278e+20 * exp((-1.89) * logT - (17340.8463036306) * invT); - const amrex::Real qf = k_f * (sc[73]); + 7140000000 * exp((-1.21) * logT - (10592.7108151893) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[44] += qdot; - wdot[73] -= qdot; + wdot[3] -= qdot; + wdot[10] += qdot; + wdot[36] += qdot; + wdot[59] -= qdot; } { - // reaction 730: C3H5-T + CO => IC3H5CO - const amrex::Real k_f = 151000 * exp(-(2419.9689458549) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[44]); + // reaction 675: CH2O + CH3COCH2 => IC4H7 + O2 + const amrex::Real k_f = + 1700000 * exp((-0.407) * logT - (44408.8707572665) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[36]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[44] -= qdot; - wdot[73] += qdot; + wdot[3] += qdot; + wdot[10] -= qdot; + wdot[36] -= qdot; + wdot[59] += qdot; } { - // reaction 731: HO2 + TC3H6CHO => OH + TC3H6OCHO - const amrex::Real k_f = 9640000; - const amrex::Real qf = k_f * (sc[6] * sc[67]); + // reaction 676: IC4H7 + O2 => C3H4-A + CH2O + OH + const amrex::Real k_f = + 7.29e+23 * exp((-5.71) * logT - (10793.9974815112) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[4] += qdot; - wdot[6] -= qdot; - wdot[67] -= qdot; - wdot[74] += qdot; + wdot[10] += qdot; + wdot[46] += qdot; + wdot[59] -= qdot; } { - // reaction 732: OH + TC3H6OCHO => HO2 + TC3H6CHO - const amrex::Real k_f = - 201800000000 * exp((-1.2) * logT - (10572.5821485572) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[74]); + // reaction 677: IC4H7 + O => H + IC3H5CHO + const amrex::Real k_f = 60300000; + const amrex::Real qf = k_f * (sc[2] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[67] += qdot; - wdot[74] -= qdot; + wdot[0] += qdot; + wdot[2] -= qdot; + wdot[59] -= qdot; + wdot[72] += qdot; } { - // reaction 733: TC3H6OCHO => CH3COCH3 + HCO - const amrex::Real k_f = 39800000000000 * exp(-(4881.20165830578) * invT); - const amrex::Real qf = k_f * (sc[74]); + // reaction 678: H + IC3H5CHO => IC4H7 + O + const amrex::Real k_f = + 28440000000 * exp((-0.519) * logT - (33579.6481091489) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] += qdot; - wdot[35] += qdot; - wdot[74] -= qdot; + wdot[0] -= qdot; + wdot[2] += qdot; + wdot[59] += qdot; + wdot[72] -= qdot; } { - // reaction 734: CH3COCH3 + HCO => TC3H6OCHO + // reaction 679: IC4H7 => C3H4-A + CH3 const amrex::Real k_f = - 217.3 * exp((0.8) * logT - (7165.80532105921) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[35]); + 1.23e+47 * exp((-9.74) * logT - (37368.8696026585) * invT); + const amrex::Real qf = k_f * (sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[11] -= qdot; - wdot[35] -= qdot; - wdot[74] += qdot; + wdot[20] += qdot; + wdot[46] += qdot; + wdot[59] -= qdot; } { - // reaction 735: TC3H6CHO => H + IC3H5CHO + // reaction 680: C3H4-A + CH3 => IC4H7 const amrex::Real k_f = - 132500000000000 * exp((0.01) * logT - (19796.5436327577) * invT); - const amrex::Real qf = k_f * (sc[67]); + 1.649e+32 * exp((-7.768) * logT - (11342.5036472384) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[67] -= qdot; - wdot[72] += qdot; + wdot[20] -= qdot; + wdot[46] -= qdot; + wdot[59] += qdot; } { - // reaction 736: H + IC3H5CHO => TC3H6CHO - const amrex::Real k_f = 13000000 * exp(-(603.859998965664) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[72]); + // reaction 681: CH3O2 + IC4H7 => CH3O + IC4H7O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[67] += qdot; - wdot[72] -= qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + wdot[59] -= qdot; + wdot[65] += qdot; } { - // reaction 737: TC3H6CHO => H + IC3H6CO + // reaction 682: CH3O + IC4H7O => CH3O2 + IC4H7 const amrex::Real k_f = - 408600000000000 * exp((-0.072) * logT - (21341.4187967782) * invT); - const amrex::Real qf = k_f * (sc[67]); + 213800 * exp((0.349) * logT - (7578.44298701908) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[67] -= qdot; - wdot[75] += qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + wdot[59] += qdot; + wdot[65] -= qdot; } { - // reaction 738: H + IC3H6CO => TC3H6CHO - const amrex::Real k_f = 13000000 * exp(-(2415.43999586265) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[75]); + // reaction 683: HO2 + IC4H7 => IC4H7O + OH + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[67] += qdot; - wdot[75] -= qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[59] -= qdot; + wdot[65] += qdot; } { - // reaction 739: H2 + TC3H6CHO => H + IC3H7CHO + // reaction 684: IC4H7O + OH => HO2 + IC4H7 const amrex::Real k_f = - 0.216 * exp((2.38) * logT - (9556.08448363163) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[67]); + 3418000 * exp((0.05) * logT - (5444.80432400707) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[66] += qdot; - wdot[67] -= qdot; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[59] += qdot; + wdot[65] -= qdot; } { - // reaction 740: H + IC3H7CHO => H2 + TC3H6CHO + // reaction 685: IC4H7O => C3H5-T + CH2O const amrex::Real k_f = - 0.1319 * exp((2.47) * logT - (1786.41916360675) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[66]); + 2.925e+21 * exp((-2.391) * logT - (17909.48113599) * invT); + const amrex::Real qf = k_f * (sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; + wdot[10] += qdot; + wdot[44] += qdot; + wdot[65] -= qdot; } { - // reaction 741: IC4H7OOH => IC4H7O + OH - const amrex::Real k_f = 6.4e+15 * exp(-(22921.519127405) * invT); - const amrex::Real qf = k_f * (sc[76]); + // reaction 686: C3H5-T + CH2O => IC4H7O + const amrex::Real k_f = 100000 * exp(-(6340.52998913947) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; + wdot[10] -= qdot; + wdot[44] -= qdot; wdot[65] += qdot; - wdot[76] -= qdot; } { - // reaction 742: IC4H7O + OH => IC4H7OOH - const amrex::Real k_f = 100000; - const amrex::Real qf = k_f * (sc[4] * sc[65]); + // reaction 687: IC4H7O => IC4H6OH + const amrex::Real k_f = 139100000000 * exp(-(7850.17998655363) * invT); + const amrex::Real qf = k_f * (sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; wdot[65] -= qdot; - wdot[76] += qdot; + wdot[71] += qdot; } { - // reaction 743: IC4H7OH => H + IC4H7O + // reaction 688: IC4H6OH => IC4H7O const amrex::Real k_f = - 5.969e+16 * exp((-0.56) * logT - (53290.6449087198) * invT); - const amrex::Real qf = k_f * (sc[70]); + 423300000000 * exp((-0.164) * logT - (15936.8718060355) * invT); + const amrex::Real qf = k_f * (sc[71]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; wdot[65] += qdot; - wdot[70] -= qdot; + wdot[71] -= qdot; } { - // reaction 744: H + IC4H7O => IC4H7OH - const amrex::Real k_f = 40000000; - const amrex::Real qf = k_f * (sc[0] * sc[65]); + // reaction 689: IC4H7O => H + IC3H5CHO + const amrex::Real k_f = 50000000000000 * exp(-(14643.6049749173) * invT); + const amrex::Real qf = k_f * (sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; + wdot[0] += qdot; wdot[65] -= qdot; - wdot[70] += qdot; + wdot[72] += qdot; + } + + { + // reaction 690: H + IC3H5CHO => IC4H7O + const amrex::Real k_f = + 66700000 * exp((-0.105) * logT - (9264.21881746489) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[72]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[65] += qdot; + wdot[72] -= qdot; } { - // reaction 745: H2 + IC4H7O => H + IC4H7OH - const amrex::Real k_f = 9.05 * exp((2) * logT - (8972.35315129815) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[65]); + // reaction 691: H2 + IC4H6OH => H + IC4H7OH + const amrex::Real k_f = + 0.0216 * exp((2.38) * logT - (9556.08448363163) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[71]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[65] -= qdot; wdot[70] += qdot; + wdot[71] -= qdot; } { - // reaction 746: H + IC4H7OH => H2 + IC4H7O + // reaction 692: H + IC4H7OH => H2 + IC4H6OH const amrex::Real k_f = - 0.716 * exp((2.44) * logT - (8207.46381927498) * invT); + 0.0005614 * exp((2.98) * logT - (704.000115460803) * invT); const amrex::Real qf = k_f * (sc[0] * sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; wdot[1] += qdot; - wdot[65] += qdot; wdot[70] -= qdot; + wdot[71] += qdot; } { - // reaction 747: IC4H7OH => IC4H7 + OH + // reaction 693: HO2 + IC4H6OH => IC4H7OH + O2 const amrex::Real k_f = - 7.31e+16 * exp((-0.41) * logT - (40106.3682646362) * invT); - const amrex::Real qf = k_f * (sc[70]); + 55700000 * exp((-0.315) * logT - (433.772765923668) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[71]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[59] += qdot; - wdot[70] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[70] += qdot; + wdot[71] -= qdot; } { - // reaction 748: IC4H7 + OH => IC4H7OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[4] * sc[59]); + // reaction 694: IC4H7OH + O2 => HO2 + IC4H6OH + const amrex::Real k_f = 60000000 * exp(-(20078.3449656083) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[59] -= qdot; - wdot[70] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[70] -= qdot; + wdot[71] += qdot; } { - // reaction 749: CH2O + IC4H7O => HCO + IC4H7OH - const amrex::Real k_f = 115000 * exp(-(644.117332230041) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[65]); + // reaction 695: CH2O + IC4H6OH => HCO + IC4H7OH + const amrex::Real k_f = 630 * exp((1.9) * logT - (9153.51115098785) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[71]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[10] -= qdot; wdot[11] += qdot; - wdot[65] -= qdot; wdot[70] += qdot; + wdot[71] -= qdot; } { - // reaction 750: HCO + IC4H7OH => CH2O + IC4H7O - const amrex::Real k_f = 302000 * exp(-(9138.41465101371) * invT); + // reaction 696: HCO + IC4H7OH => CH2O + IC4H6OH + const amrex::Real k_f = + 21.01 * exp((2.153) * logT - (8922.03148471768) * invT); const amrex::Real qf = k_f * (sc[11] * sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[10] += qdot; wdot[11] -= qdot; - wdot[65] += qdot; wdot[70] -= qdot; + wdot[71] += qdot; } { - // reaction 751: CH2O + TC3H6CHO => HCO + IC3H7CHO - const amrex::Real k_f = 252 * exp((1.9) * logT - (9153.51115098785) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[67]); + // reaction 697: IC4H6OH + IC4H8 => IC4H7 + IC4H7OH + const amrex::Real k_f = + 0.00047 * exp((3.3) * logT - (9983.81864956564) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[71]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[11] += qdot; - wdot[66] += qdot; - wdot[67] -= qdot; + wdot[58] -= qdot; + wdot[59] += qdot; + wdot[70] += qdot; + wdot[71] -= qdot; } { - // reaction 752: HCO + IC3H7CHO => CH2O + TC3H6CHO + // reaction 698: IC4H7 + IC4H7OH => IC4H6OH + IC4H8 const amrex::Real k_f = - 12.29 * exp((1.99) * logT - (8766.03431831822) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[66]); + 2.814e-07 * exp((3.9) * logT - (3281.47587771258) * invT); + const amrex::Real qf = k_f * (sc[59] * sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[66] -= qdot; - wdot[67] += qdot; + wdot[58] += qdot; + wdot[59] -= qdot; + wdot[70] -= qdot; + wdot[71] += qdot; } { - // reaction 753: IC4H8 + TC3H6CHO => IC3H7CHO + IC4H7 + // reaction 699: IC4H7OH => H + IC4H6OH const amrex::Real k_f = - 0.00047 * exp((3.3) * logT - (9983.81864956564) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[67]); + 4.902e+16 * exp((-0.4) * logT - (45214.0174225541) * invT); + const amrex::Real qf = k_f * (sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[58] -= qdot; - wdot[59] += qdot; - wdot[66] += qdot; - wdot[67] -= qdot; + wdot[0] += qdot; + wdot[70] -= qdot; + wdot[71] += qdot; } { - // reaction 754: IC3H7CHO + IC4H7 => IC4H8 + TC3H6CHO - const amrex::Real k_f = - 6.613e-06 * exp((3.39) * logT - (4363.89492585853) * invT); - const amrex::Real qf = k_f * (sc[59] * sc[66]); + // reaction 700: H + IC4H6OH => IC4H7OH + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[0] * sc[71]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[58] += qdot; - wdot[59] -= qdot; - wdot[66] -= qdot; - wdot[67] += qdot; + wdot[0] -= qdot; + wdot[70] += qdot; + wdot[71] -= qdot; } { - // reaction 755: IC3H6CO + OH => CO2 + IC3H7 - const amrex::Real k_f = 1730000 * exp(-(-508.248832462767) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[75]); + // reaction 701: HO2 + IC4H7OH => H2O2 + IC4H6OH + const amrex::Real k_f = + 0.007644 * exp((2.712) * logT - (7009.80815465975) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[9] += qdot; - wdot[40] += qdot; - wdot[75] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[70] -= qdot; + wdot[71] += qdot; } { - // reaction 756: CO2 + IC3H7 => IC3H6CO + OH + // reaction 702: H2O2 + IC4H6OH => HO2 + IC4H7OH const amrex::Real k_f = - 257700000 * exp((-0.43) * logT - (27918.4606188458) * invT); - const amrex::Real qf = k_f * (sc[9] * sc[40]); + 0.783 * exp((2.05) * logT - (6833.68232162809) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[71]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[9] -= qdot; - wdot[40] -= qdot; - wdot[75] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[70] += qdot; + wdot[71] -= qdot; } { - // reaction 757: TC3H6O2CHO => O2 + TC3H6CHO + // reaction 703: IC4H6OH => C3H4-A + CH2OH const amrex::Real k_f = - 2.458e+25 * exp((-4.065) * logT - (13627.1073099918) * invT); - const amrex::Real qf = k_f * (sc[77]); + 7.244e+19 * exp((-1.859) * logT - (28708.5107841593) * invT); + const amrex::Real qf = k_f * (sc[71]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[67] += qdot; - wdot[77] -= qdot; + wdot[15] += qdot; + wdot[46] += qdot; + wdot[71] -= qdot; } { - // reaction 758: O2 + TC3H6CHO => TC3H6O2CHO - const amrex::Real k_f = 199000000000 * exp((-2.1) * logT); - const amrex::Real qf = k_f * (sc[3] * sc[67]); + // reaction 704: C3H4-A + CH2OH => IC4H6OH + const amrex::Real k_f = 100000 * exp(-(4629.59332540342) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[67] -= qdot; - wdot[77] += qdot; + wdot[15] -= qdot; + wdot[46] -= qdot; + wdot[71] += qdot; } { - // reaction 759: O2 + TC3H6CHO => HO2 + IC3H5CHO - const amrex::Real k_f = 2.725e-25 * exp(-(3643.28866042617) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[67]); + // reaction 705: IC4H7O + O2 => HO2 + IC3H5CHO + const amrex::Real k_f = 30000 * exp(-(829.804281911983) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; wdot[6] += qdot; - wdot[67] -= qdot; + wdot[65] -= qdot; wdot[72] += qdot; } { - // reaction 760: HO2 + IC3H5CHO => O2 + TC3H6CHO + // reaction 706: HO2 + IC3H5CHO => IC4H7O + O2 const amrex::Real k_f = - 139000 * exp((-0.2) * logT - (8710.6804850797) * invT); + 63120 * exp((-0.14) * logT - (19615.385633068) * invT); const amrex::Real qf = k_f * (sc[6] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; wdot[6] -= qdot; - wdot[67] += qdot; + wdot[65] += qdot; wdot[72] -= qdot; } { - // reaction 761: O2 + TC3H6CHO => CH3COCH3 + CO + OH - const amrex::Real k_f = 3.62e-26; - const amrex::Real qf = k_f * (sc[3] * sc[67]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[4] += qdot; - wdot[8] += qdot; - wdot[35] += qdot; - wdot[67] -= qdot; - } - - { - // reaction 762: HO2 + TC3H6CHO => IC3H7CHO + O2 - const amrex::Real k_f = 3675000 * exp(-(659.213832204183) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[67]); + // reaction 707: HO2 + IC4H7O => H2O2 + IC3H5CHO + const amrex::Real k_f = 300000; + const amrex::Real qf = k_f * (sc[6] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; wdot[6] -= qdot; - wdot[66] += qdot; - wdot[67] -= qdot; + wdot[7] += qdot; + wdot[65] -= qdot; + wdot[72] += qdot; } { - // reaction 763: IC3H7CHO + O2 => HO2 + TC3H6CHO + // reaction 708: H2O2 + IC3H5CHO => HO2 + IC4H7O const amrex::Real k_f = - 123600000 * exp((-0.24) * logT - (21814.4424626346) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[66]); + 893000000 * exp((-0.8) * logT - (39502.5082656705) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; wdot[6] += qdot; - wdot[66] -= qdot; - wdot[67] += qdot; + wdot[7] -= qdot; + wdot[65] += qdot; + wdot[72] -= qdot; } { - // reaction 764: CH3 + TC3H6CHO => CH4 + IC3H5CHO - const amrex::Real k_f = - 3010000 * exp((-0.32) * logT - (-65.9213832204183) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[67]); + // reaction 709: CH3 + IC4H7O => CH4 + IC3H5CHO + const amrex::Real k_f = 24000000; + const amrex::Real qf = k_f * (sc[20] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] += qdot; wdot[20] -= qdot; - wdot[67] -= qdot; + wdot[65] -= qdot; wdot[72] += qdot; } { - // reaction 765: CH4 + IC3H5CHO => CH3 + TC3H6CHO + // reaction 710: CH4 + IC3H5CHO => CH3 + IC4H7O const amrex::Real k_f = - 2207000000 * exp((-0.85) * logT - (34168.4116081405) * invT); + 72610000000 * exp((-0.47) * logT - (47951.5160845317) * invT); const amrex::Real qf = k_f * (sc[19] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] -= qdot; wdot[20] += qdot; - wdot[67] += qdot; + wdot[65] += qdot; wdot[72] -= qdot; } { - // reaction 766: IC4H7O + IC4H8 => IC4H7 + IC4H7OH - const amrex::Real k_f = 270000 * exp(-(2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[58] * sc[65]); + // reaction 711: IC4H7O + O => IC3H5CHO + OH + const amrex::Real k_f = 6000000; + const amrex::Real qf = k_f * (sc[2] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[58] -= qdot; - wdot[59] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; wdot[65] -= qdot; - wdot[70] += qdot; + wdot[72] += qdot; } { - // reaction 767: IC4H7 + IC4H7OH => IC4H7O + IC4H8 - const amrex::Real k_f = 10000 * exp(-(4528.94999224248) * invT); - const amrex::Real qf = k_f * (sc[59] * sc[70]); + // reaction 712: IC3H5CHO + OH => IC4H7O + O + const amrex::Real k_f = + 305200000 * exp((-0.47) * logT - (46658.2492534136) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[58] += qdot; - wdot[59] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; wdot[65] += qdot; - wdot[70] -= qdot; + wdot[72] -= qdot; } { - // reaction 768: HO2 + IC4H6OH => CH2CCH2OH + CH2O + OH - const amrex::Real k_f = 14460000; - const amrex::Real qf = k_f * (sc[6] * sc[71]); + // reaction 713: IC4H7O + OH => H2O + IC3H5CHO + const amrex::Real k_f = 18100000; + const amrex::Real qf = k_f * (sc[4] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[10] += qdot; - wdot[71] -= qdot; - wdot[78] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[65] -= qdot; + wdot[72] += qdot; } { - // reaction 769: IC4H7OH => CH2CCH2OH + CH3 + // reaction 714: H2O + IC3H5CHO => IC4H7O + OH const amrex::Real k_f = - 1.247e+20 * exp((-0.98) * logT - (49602.0667483712) * invT); - const amrex::Real qf = k_f * (sc[70]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[70] -= qdot; - wdot[78] += qdot; - } - - { - // reaction 770: CH2CCH2OH + CH3 => IC4H7OH - const amrex::Real k_f = 30000000; - const amrex::Real qf = k_f * (sc[20] * sc[78]); + 9076000000 * exp((-0.47) * logT - (55353.8332385192) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[70] += qdot; - wdot[78] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[65] += qdot; + wdot[72] -= qdot; } { - // reaction 771: CH2CCH2OH + O2 => CH2O + CH2OH + CO - const amrex::Real k_f = 4335000; - const amrex::Real qf = k_f * (sc[3] * sc[78]); + // reaction 715: H + IC4H7O => H2 + IC3H5CHO + const amrex::Real k_f = 19900000; + const amrex::Real qf = k_f * (sc[0] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[8] += qdot; - wdot[10] += qdot; - wdot[15] += qdot; - wdot[78] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[65] -= qdot; + wdot[72] += qdot; } { - // reaction 772: CH2CCH2OH => C2H2 + CH2OH + // reaction 716: H2 + IC3H5CHO => H + IC4H7O const amrex::Real k_f = - 2.163e+40 * exp((-8.31) * logT - (22700.1037944509) * invT); - const amrex::Real qf = k_f * (sc[78]); + 2305000000 * exp((-0.47) * logT - (47709.9720849455) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] += qdot; - wdot[27] += qdot; - wdot[78] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[65] += qdot; + wdot[72] -= qdot; } { - // reaction 773: C2H2 + CH2OH => CH2CCH2OH + // reaction 717: IC3H5CHO + OH => H2O + IC3H5CO const amrex::Real k_f = - 1.61e+34 * exp((-8.58) * logT - (10230.39481581) * invT); - const amrex::Real qf = k_f * (sc[15] * sc[27]); + 26900 * exp((0.76) * logT - (-171.093666373605) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[15] -= qdot; - wdot[27] -= qdot; - wdot[78] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[72] -= qdot; + wdot[73] += qdot; } { - // reaction 774: CH2CCH2OH => C3H4-A + OH + // reaction 718: H2O + IC3H5CO => IC3H5CHO + OH const amrex::Real k_f = - 6.697e+16 * exp((-1.11) * logT - (21426.965629965) * invT); - const amrex::Real qf = k_f * (sc[78]); + 44000 * exp((0.78) * logT - (18156.0573022343) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[73]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[46] += qdot; - wdot[78] -= qdot; + wdot[5] -= qdot; + wdot[72] += qdot; + wdot[73] -= qdot; } { - // reaction 775: C3H4-A + OH => CH2CCH2OH - const amrex::Real k_f = 8500000 * exp(-(1006.43333160944) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[46]); + // reaction 719: HO2 + IC3H5CHO => H2O2 + IC3H5CO + const amrex::Real k_f = 1000000 * exp(-(5998.34265639226) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[46] -= qdot; - wdot[78] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[72] -= qdot; + wdot[73] += qdot; } { - // reaction 776: BC5H11 => CH3 + IC4H8 + // reaction 720: H2O2 + IC3H5CO => HO2 + IC3H5CHO const amrex::Real k_f = - 52720000000 * exp((1.192) * logT - (15207.2076406186) * invT); - const amrex::Real qf = k_f * (sc[79]); + 9709000 * exp((-0.31) * logT - (8494.29731878367) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[73]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[58] += qdot; - wdot[79] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[72] += qdot; + wdot[73] -= qdot; } { - // reaction 777: CH3 + IC4H8 => BC5H11 - const amrex::Real k_f = - 0.044 * exp((2.48) * logT - (3084.71816138293) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[58]); + // reaction 721: CH3 + IC3H5CHO => CH4 + IC3H5CO + const amrex::Real k_f = 3980000 * exp(-(4377.98499250106) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[19] += qdot; wdot[20] -= qdot; - wdot[58] -= qdot; - wdot[79] += qdot; - } - - { - // reaction 778: BC5H11 => AC5H10 + H - const amrex::Real k_f = - 366500000000 * exp((0.732) * logT - (18694.4991346453) * invT); - const amrex::Real qf = k_f * (sc[79]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[79] -= qdot; - wdot[80] += qdot; + wdot[72] -= qdot; + wdot[73] += qdot; } { - // reaction 779: AC5H10 + H => BC5H11 + // reaction 722: CH4 + IC3H5CO => CH3 + IC3H5CHO const amrex::Real k_f = - 1060000 * exp((0.51) * logT - (618.956498939805) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[80]); + 39280000 * exp((0.02) * logT - (15322.9474737537) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[73]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[79] += qdot; - wdot[80] -= qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[72] += qdot; + wdot[73] -= qdot; } { - // reaction 780: BC5H11 => BC5H10 + H - const amrex::Real k_f = - 617100000000 * exp((0.487) * logT - (17904.4489693319) * invT); - const amrex::Real qf = k_f * (sc[79]); + // reaction 723: IC3H5CHO + O => IC3H5CO + OH + const amrex::Real k_f = 7180000 * exp(-(698.967948802756) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[79] -= qdot; - wdot[81] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[72] -= qdot; + wdot[73] += qdot; } { - // reaction 781: BC5H10 + H => BC5H11 + // reaction 724: IC3H5CO + OH => IC3H5CHO + O const amrex::Real k_f = - 625000 * exp((0.51) * logT - (1318.42766440837) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[81]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[79] += qdot; - wdot[81] -= qdot; - } - - { - // reaction 782: BC5H11 + O2 => AC5H10 + HO2 - const amrex::Real k_f = 2e-24 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[79]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[79] -= qdot; - wdot[80] += qdot; - } - - { - // reaction 783: AC5H10 + HO2 => BC5H11 + O2 - const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[80]); + 1191000 * exp((0.02) * logT - (10346.134648945) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[73]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[79] += qdot; - wdot[80] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[72] += qdot; + wdot[73] -= qdot; } { - // reaction 784: BC5H11 + O2 => BC5H10 + HO2 - const amrex::Real k_f = 2e-24 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[79]); + // reaction 725: IC3H5CHO + O2 => HO2 + IC3H5CO + const amrex::Real k_f = 20000000 * exp(-(20480.9182982521) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; wdot[6] += qdot; - wdot[79] -= qdot; - wdot[81] += qdot; + wdot[72] -= qdot; + wdot[73] += qdot; } { - // reaction 785: BC5H10 + HO2 => BC5H11 + O2 - const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[81]); + // reaction 726: HO2 + IC3H5CO => IC3H5CHO + O2 + const amrex::Real k_f = + 182400 * exp((0.311) * logT - (2685.66734539979) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[73]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; wdot[6] -= qdot; - wdot[79] += qdot; - wdot[81] -= qdot; + wdot[72] += qdot; + wdot[73] -= qdot; } { - // reaction 786: AC5H10 => CH3 + IC4H7 - const amrex::Real k_f = - 1.9e+20 * exp((-1.582) * logT - (38209.2414345524) * invT); - const amrex::Real qf = k_f * (sc[80]); + // reaction 727: H + IC3H5CHO => H2 + IC3H5CO + const amrex::Real k_f = 2600000 * exp(-(1308.36333109227) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[59] += qdot; - wdot[80] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[72] -= qdot; + wdot[73] += qdot; } { - // reaction 787: CH3 + IC4H7 => AC5H10 + // reaction 728: H2 + IC3H5CO => H + IC3H5CHO const amrex::Real k_f = - 25500000 * exp((-0.32) * logT - (-65.9213832204183) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[59]); + 982200 * exp((0.02) * logT - (12011.7818127587) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[73]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[59] -= qdot; - wdot[80] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[72] += qdot; + wdot[73] -= qdot; } { - // reaction 788: AC5H10 => C2H5 + C3H5-T + // reaction 729: IC3H5CO => C3H5-T + CO const amrex::Real k_f = - 8.922e+24 * exp((-2.409) * logT - (50573.2749133743) * invT); - const amrex::Real qf = k_f * (sc[80]); + 1.278e+20 * exp((-1.89) * logT - (17340.8463036306) * invT); + const amrex::Real qf = k_f * (sc[73]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[24] += qdot; + wdot[8] += qdot; wdot[44] += qdot; - wdot[80] -= qdot; + wdot[73] -= qdot; } { - // reaction 789: C2H5 + C3H5-T => AC5H10 - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[24] * sc[44]); + // reaction 730: C3H5-T + CO => IC3H5CO + const amrex::Real k_f = 151000 * exp(-(2419.9689458549) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[24] -= qdot; + wdot[8] -= qdot; wdot[44] -= qdot; - wdot[80] += qdot; - } - - { - // reaction 790: BC5H10 => CH3 + IC4H7 - const amrex::Real k_f = - 2.61e+19 * exp((-1.017) * logT - (39764.1809318889) * invT); - const amrex::Real qf = k_f * (sc[81]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[59] += qdot; - wdot[81] -= qdot; + wdot[73] += qdot; } { - // reaction 791: CH3 + IC4H7 => BC5H10 - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[20] * sc[59]); + // reaction 731: HO2 + TC3H6CHO => OH + TC3H6OCHO + const amrex::Real k_f = 9640000; + const amrex::Real qf = k_f * (sc[6] * sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[59] -= qdot; - wdot[81] += qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[67] -= qdot; + wdot[74] += qdot; } { - // reaction 792: AC5H10 + OH => CH2O + SC4H9 - const amrex::Real k_f = 20000 * exp(-(2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[80]); + // reaction 732: OH + TC3H6OCHO => HO2 + TC3H6CHO + const amrex::Real k_f = + 201800000000 * exp((-1.2) * logT - (10572.5821485572) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[74]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; - wdot[10] += qdot; - wdot[55] += qdot; - wdot[80] -= qdot; + wdot[6] += qdot; + wdot[67] += qdot; + wdot[74] -= qdot; } { - // reaction 793: CH2O + SC4H9 => AC5H10 + OH - const amrex::Real k_f = 20000000 * exp(-(10064.3333160944) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[55]); + // reaction 733: TC3H6OCHO => CH3COCH3 + HCO + const amrex::Real k_f = 39800000000000 * exp(-(4881.20165830578) * invT); + const amrex::Real qf = k_f * (sc[74]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[10] -= qdot; - wdot[55] -= qdot; - wdot[80] += qdot; + wdot[11] += qdot; + wdot[35] += qdot; + wdot[74] -= qdot; } { - // reaction 794: BC5H10 + OH => CH3CHO + IC3H7 - const amrex::Real k_f = 20000 * exp(-(2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[81]); + // reaction 734: CH3COCH3 + HCO => TC3H6OCHO + const amrex::Real k_f = + 217.3 * exp((0.8) * logT - (7165.80532105921) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[28] += qdot; - wdot[40] += qdot; - wdot[81] -= qdot; + wdot[11] -= qdot; + wdot[35] -= qdot; + wdot[74] += qdot; } { - // reaction 795: CH3CHO + IC3H7 => BC5H10 + OH - const amrex::Real k_f = 20000000 * exp(-(10064.3333160944) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[40]); + // reaction 735: TC3H6CHO => H + IC3H5CHO + const amrex::Real k_f = + 132500000000000 * exp((0.01) * logT - (19796.5436327577) * invT); + const amrex::Real qf = k_f * (sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[28] -= qdot; - wdot[40] -= qdot; - wdot[81] += qdot; + wdot[0] += qdot; + wdot[67] -= qdot; + wdot[72] += qdot; } { - // reaction 796: CC5H10 + OH => CH2O + IC4H9 - const amrex::Real k_f = 20000 * exp(-(2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[82]); + // reaction 736: H + IC3H5CHO => TC3H6CHO + const amrex::Real k_f = 13000000 * exp(-(603.859998965664) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[10] += qdot; - wdot[56] += qdot; - wdot[82] -= qdot; + wdot[0] -= qdot; + wdot[67] += qdot; + wdot[72] -= qdot; } { - // reaction 797: CH2O + IC4H9 => CC5H10 + OH - const amrex::Real k_f = 20000000 * exp(-(10064.3333160944) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[56]); + // reaction 737: TC3H6CHO => H + IC3H6CO + const amrex::Real k_f = + 408600000000000 * exp((-0.072) * logT - (21341.4187967782) * invT); + const amrex::Real qf = k_f * (sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[10] -= qdot; - wdot[56] -= qdot; - wdot[82] += qdot; + wdot[0] += qdot; + wdot[67] -= qdot; + wdot[75] += qdot; } { - // reaction 798: AC5H10 + O => HCO + SC4H9 - const amrex::Real k_f = - 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[80]); + // reaction 738: H + IC3H6CO => TC3H6CHO + const amrex::Real k_f = 13000000 * exp(-(2415.43999586265) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[75]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[11] += qdot; - wdot[55] += qdot; - wdot[80] -= qdot; + wdot[0] -= qdot; + wdot[67] += qdot; + wdot[75] -= qdot; } { - // reaction 799: HCO + SC4H9 => AC5H10 + O - const amrex::Real k_f = 0.2 * exp((2.34) * logT - (40408.298264119) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[55]); + // reaction 739: H2 + TC3H6CHO => H + IC3H7CHO + const amrex::Real k_f = + 0.216 * exp((2.38) * logT - (9556.08448363163) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[11] -= qdot; - wdot[55] -= qdot; - wdot[80] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[66] += qdot; + wdot[67] -= qdot; } { - // reaction 800: AC5H10 + O => CH3CO + IC3H7 + // reaction 740: H + IC3H7CHO => H2 + TC3H6CHO const amrex::Real k_f = - 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[80]); + 0.1319 * exp((2.47) * logT - (1786.41916360675) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[66]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[29] += qdot; - wdot[40] += qdot; - wdot[80] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; } { - // reaction 801: CH3CO + IC3H7 => AC5H10 + O - const amrex::Real k_f = 0.2 * exp((2.34) * logT - (40408.298264119) * invT); - const amrex::Real qf = k_f * (sc[29] * sc[40]); + // reaction 741: IC4H7OOH => IC4H7O + OH + const amrex::Real k_f = 6.4e+15 * exp(-(22921.519127405) * invT); + const amrex::Real qf = k_f * (sc[76]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[29] -= qdot; - wdot[40] -= qdot; - wdot[80] += qdot; + wdot[4] += qdot; + wdot[65] += qdot; + wdot[76] -= qdot; } { - // reaction 802: AC5H10 + O => HCO + IC4H9 - const amrex::Real k_f = - 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[80]); + // reaction 742: IC4H7O + OH => IC4H7OOH + const amrex::Real k_f = 100000; + const amrex::Real qf = k_f * (sc[4] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[11] += qdot; - wdot[56] += qdot; - wdot[80] -= qdot; + wdot[4] -= qdot; + wdot[65] -= qdot; + wdot[76] += qdot; } { - // reaction 803: HCO + IC4H9 => AC5H10 + O - const amrex::Real k_f = 0.2 * exp((2.34) * logT - (40408.298264119) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[56]); + // reaction 743: IC4H7OH => H + IC4H7O + const amrex::Real k_f = + 5.969e+16 * exp((-0.56) * logT - (53290.6449087198) * invT); + const amrex::Real qf = k_f * (sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[11] -= qdot; - wdot[56] -= qdot; - wdot[80] += qdot; + wdot[0] += qdot; + wdot[65] += qdot; + wdot[70] -= qdot; } { - // reaction 804: AC5H10 + H => AC5H9-C + H2 - const amrex::Real k_f = - 0.3376 * exp((2.36) * logT - (104.165849821577) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[80]); + // reaction 744: H + IC4H7O => IC4H7OH + const amrex::Real k_f = 40000000; + const amrex::Real qf = k_f * (sc[0] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[1] += qdot; - wdot[80] -= qdot; - wdot[83] += qdot; + wdot[65] -= qdot; + wdot[70] += qdot; } { - // reaction 805: AC5H9-C + H2 => AC5H10 + H - const amrex::Real k_f = 4.352 * exp((2.1) * logT - (10230.39481581) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[83]); + // reaction 745: H2 + IC4H7O => H + IC4H7OH + const amrex::Real k_f = 9.05 * exp((2) * logT - (8972.35315129815) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; wdot[1] -= qdot; - wdot[80] += qdot; - wdot[83] -= qdot; + wdot[65] -= qdot; + wdot[70] += qdot; } { - // reaction 806: AC5H10 + OH => AC5H9-C + H2O + // reaction 746: H + IC4H7OH => H2 + IC4H7O const amrex::Real k_f = - 0.02764 * exp((2.64) * logT - (-965.672781679257) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[80]); + 0.716 * exp((2.44) * logT - (8207.46381927498) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[80] -= qdot; - wdot[83] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[65] += qdot; + wdot[70] -= qdot; } { - // reaction 807: AC5H9-C + H2O => AC5H10 + OH + // reaction 747: IC4H7OH => IC4H7 + OH const amrex::Real k_f = - 1.543 * exp((2.38) * logT - (16787.3079712454) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[83]); + 7.31e+16 * exp((-0.41) * logT - (40106.3682646362) * invT); + const amrex::Real qf = k_f * (sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[80] += qdot; - wdot[83] -= qdot; + wdot[59] += qdot; + wdot[70] -= qdot; } { - // reaction 808: AC5H10 + CH3 => AC5H9-C + CH4 - const amrex::Real k_f = - 3.69e-06 * exp((3.31) * logT - (2013.87309655049) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[80]); + // reaction 748: IC4H7 + OH => IC4H7OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[4] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[80] -= qdot; - wdot[83] += qdot; + wdot[4] -= qdot; + wdot[59] -= qdot; + wdot[70] += qdot; } { - // reaction 809: AC5H9-C + CH4 => AC5H10 + CH3 - const amrex::Real k_f = - 0.001243 * exp((3.05) * logT - (12379.1299787961) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[83]); + // reaction 749: CH2O + IC4H7O => HCO + IC4H7OH + const amrex::Real k_f = 115000 * exp(-(644.117332230041) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[80] += qdot; - wdot[83] -= qdot; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[65] -= qdot; + wdot[70] += qdot; } { - // reaction 810: AC5H10 + HO2 => AC5H9-C + H2O2 - const amrex::Real k_f = - 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[80]); + // reaction 750: HCO + IC4H7OH => CH2O + IC4H7O + const amrex::Real k_f = 302000 * exp(-(9138.41465101371) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[80] -= qdot; - wdot[83] += qdot; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[65] += qdot; + wdot[70] -= qdot; } { - // reaction 811: AC5H9-C + H2O2 => AC5H10 + HO2 - const amrex::Real k_f = - 1.597 * exp((1.96) * logT - (7216.12698763968) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[83]); + // reaction 751: CH2O + TC3H6CHO => HCO + IC3H7CHO + const amrex::Real k_f = 252 * exp((1.9) * logT - (9153.51115098785) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[80] += qdot; - wdot[83] -= qdot; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[66] += qdot; + wdot[67] -= qdot; } { - // reaction 812: AC5H10 + CH3O2 => AC5H9-C + CH3O2H + // reaction 752: HCO + IC3H7CHO => CH2O + TC3H6CHO const amrex::Real k_f = - 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[80]); + 12.29 * exp((1.99) * logT - (8766.03431831822) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[66]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[80] -= qdot; - wdot[83] += qdot; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[66] -= qdot; + wdot[67] += qdot; } { - // reaction 813: AC5H9-C + CH3O2H => AC5H10 + CH3O2 + // reaction 753: IC4H8 + TC3H6CHO => IC3H7CHO + IC4H7 const amrex::Real k_f = - 3.326 * exp((1.79) * logT - (5696.41265690943) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[83]); + 0.00047 * exp((3.3) * logT - (9983.81864956564) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[80] += qdot; - wdot[83] -= qdot; + wdot[58] -= qdot; + wdot[59] += qdot; + wdot[66] += qdot; + wdot[67] -= qdot; } { - // reaction 814: BC5H10 + H => AC5H9-C + H2 + // reaction 754: IC3H7CHO + IC4H7 => IC4H8 + TC3H6CHO const amrex::Real k_f = - 0.346 * exp((2.5) * logT - (1254.01593118536) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[81]); + 6.613e-06 * exp((3.39) * logT - (4363.89492585853) * invT); + const amrex::Real qf = k_f * (sc[59] * sc[66]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[81] -= qdot; - wdot[83] += qdot; + wdot[58] += qdot; + wdot[59] -= qdot; + wdot[66] -= qdot; + wdot[67] += qdot; } { - // reaction 815: AC5H9-C + H2 => BC5H10 + H - const amrex::Real k_f = 12.74 * exp((2) * logT - (9888.20748306274) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[83]); + // reaction 755: IC3H6CO + OH => CO2 + IC3H7 + const amrex::Real k_f = 1730000 * exp(-(-508.248832462767) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[75]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[81] += qdot; - wdot[83] -= qdot; + wdot[4] -= qdot; + wdot[9] += qdot; + wdot[40] += qdot; + wdot[75] -= qdot; } { - // reaction 816: BC5H10 + H => CC5H9-B + H2 + // reaction 756: CO2 + IC3H7 => IC3H6CO + OH const amrex::Real k_f = - 0.173 * exp((2.5) * logT - (1254.01593118536) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[81]); + 257700000 * exp((-0.43) * logT - (27918.4606188458) * invT); + const amrex::Real qf = k_f * (sc[9] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[81] -= qdot; - wdot[84] += qdot; + wdot[4] += qdot; + wdot[9] -= qdot; + wdot[40] -= qdot; + wdot[75] += qdot; } { - // reaction 817: CC5H9-B + H2 => BC5H10 + H + // reaction 757: TC3H6O2CHO => O2 + TC3H6CHO const amrex::Real k_f = - 7.021 * exp((2.17) * logT - (10265.6199824163) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[84]); + 2.458e+25 * exp((-4.065) * logT - (13627.1073099918) * invT); + const amrex::Real qf = k_f * (sc[77]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[81] += qdot; - wdot[84] -= qdot; + wdot[3] += qdot; + wdot[67] += qdot; + wdot[77] -= qdot; } { - // reaction 818: BC5H10 + OH => AC5H9-C + H2O - const amrex::Real k_f = 6.24 * exp((2) * logT - (-149.958566409806) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[81]); + // reaction 758: O2 + TC3H6CHO => TC3H6O2CHO + const amrex::Real k_f = 199000000000 * exp((-2.1) * logT); + const amrex::Real qf = k_f * (sc[3] * sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[81] -= qdot; - wdot[83] += qdot; + wdot[3] -= qdot; + wdot[67] -= qdot; + wdot[77] += qdot; } { - // reaction 819: AC5H9-C + H2O => BC5H10 + OH - const amrex::Real k_f = - 994.5 * exp((1.5) * logT - (16112.9976390671) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[83]); + // reaction 759: O2 + TC3H6CHO => HO2 + IC3H5CHO + const amrex::Real k_f = 2.725e-25 * exp(-(3643.28866042617) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[81] += qdot; - wdot[83] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[67] -= qdot; + wdot[72] += qdot; } { - // reaction 820: BC5H10 + OH => CC5H9-B + H2O - const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[81]); + // reaction 760: HO2 + IC3H5CHO => O2 + TC3H6CHO + const amrex::Real k_f = + 139000 * exp((-0.2) * logT - (8710.6804850797) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[72]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[81] -= qdot; - wdot[84] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[67] += qdot; + wdot[72] -= qdot; } { - // reaction 821: CC5H9-B + H2O => BC5H10 + OH - const amrex::Real k_f = - 548.2 * exp((1.67) * logT - (16490.4101384207) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[84]); + // reaction 761: O2 + TC3H6CHO => CH3COCH3 + CO + OH + const amrex::Real k_f = 3.62e-26; + const amrex::Real qf = k_f * (sc[3] * sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[81] += qdot; - wdot[84] -= qdot; + wdot[8] += qdot; + wdot[35] += qdot; + wdot[67] -= qdot; } { - // reaction 822: BC5H10 + CH3 => AC5H9-C + CH4 - const amrex::Real k_f = - 4.42e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[81]); + // reaction 762: HO2 + TC3H6CHO => IC3H7CHO + O2 + const amrex::Real k_f = 3675000 * exp(-(659.213832204183) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[81] -= qdot; - wdot[83] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[66] += qdot; + wdot[67] -= qdot; } { - // reaction 823: AC5H9-C + CH4 => BC5H10 + CH3 + // reaction 763: IC3H7CHO + O2 => HO2 + TC3H6CHO const amrex::Real k_f = - 0.00425 * exp((3) * logT - (11735.0126465661) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[83]); + 123600000 * exp((-0.24) * logT - (21814.4424626346) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[66]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[81] += qdot; - wdot[83] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[66] -= qdot; + wdot[67] += qdot; } { - // reaction 824: BC5H10 + CH3 => CC5H9-B + CH4 + // reaction 764: CH3 + TC3H6CHO => CH4 + IC3H5CHO const amrex::Real k_f = - 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[81]); + 3010000 * exp((-0.32) * logT - (-65.9213832204183) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[67]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] += qdot; wdot[20] -= qdot; - wdot[81] -= qdot; - wdot[84] += qdot; + wdot[67] -= qdot; + wdot[72] += qdot; } { - // reaction 825: CC5H9-B + CH4 => BC5H10 + CH3 + // reaction 765: CH4 + IC3H5CHO => CH3 + TC3H6CHO const amrex::Real k_f = - 0.002343 * exp((3.17) * logT - (12107.3929792616) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[84]); + 2207000000 * exp((-0.85) * logT - (34168.4116081405) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[72]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[67] += qdot; + wdot[72] -= qdot; + } + + { + // reaction 766: IC4H7O + IC4H8 => IC4H7 + IC4H7OH + const amrex::Real k_f = 270000 * exp(-(2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[58] * sc[65]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[81] += qdot; - wdot[84] -= qdot; + wdot[58] -= qdot; + wdot[59] += qdot; + wdot[65] -= qdot; + wdot[70] += qdot; } { - // reaction 826: BC5H10 + HO2 => AC5H9-C + H2O2 - const amrex::Real k_f = - 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[81]); + // reaction 767: IC4H7 + IC4H7OH => IC4H7O + IC4H8 + const amrex::Real k_f = 10000 * exp(-(4528.94999224248) * invT); + const amrex::Real qf = k_f * (sc[59] * sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[81] -= qdot; - wdot[83] += qdot; + wdot[58] += qdot; + wdot[59] -= qdot; + wdot[65] += qdot; + wdot[70] -= qdot; } { - // reaction 827: AC5H9-C + H2O2 => BC5H10 + HO2 - const amrex::Real k_f = - 18.24 * exp((1.77) * logT - (7427.47798727766) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[83]); + // reaction 768: HO2 + IC4H6OH => CH2CCH2OH + CH2O + OH + const amrex::Real k_f = 14460000; + const amrex::Real qf = k_f * (sc[6] * sc[71]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[81] += qdot; - wdot[83] -= qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[10] += qdot; + wdot[71] -= qdot; + wdot[78] += qdot; } { - // reaction 828: BC5H10 + HO2 => CC5H9-B + H2O2 + // reaction 769: IC4H7OH => CH2CCH2OH + CH3 const amrex::Real k_f = - 0.009639 * exp((2.6) * logT - (6999.74382134365) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[81]); + 1.247e+20 * exp((-0.98) * logT - (49602.0667483712) * invT); + const amrex::Real qf = k_f * (sc[70]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[81] -= qdot; - wdot[84] += qdot; + wdot[20] += qdot; + wdot[70] -= qdot; + wdot[78] += qdot; } { - // reaction 829: CC5H9-B + H2O2 => BC5H10 + HO2 - const amrex::Real k_f = - 10.05 * exp((1.94) * logT - (7804.8904866312) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[84]); + // reaction 770: CH2CCH2OH + CH3 => IC4H7OH + const amrex::Real k_f = 30000000; + const amrex::Real qf = k_f * (sc[20] * sc[78]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[81] += qdot; - wdot[84] -= qdot; + wdot[20] -= qdot; + wdot[70] += qdot; + wdot[78] -= qdot; } { - // reaction 830: BC5H10 + CH3O2 => AC5H9-C + CH3O2H - const amrex::Real k_f = - 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[81]); + // reaction 771: CH2CCH2OH + O2 => CH2O + CH2OH + CO + const amrex::Real k_f = 4335000; + const amrex::Real qf = k_f * (sc[3] * sc[78]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[81] -= qdot; - wdot[83] += qdot; + wdot[3] -= qdot; + wdot[8] += qdot; + wdot[10] += qdot; + wdot[15] += qdot; + wdot[78] -= qdot; } { - // reaction 831: AC5H9-C + CH3O2H => BC5H10 + CH3O2 + // reaction 772: CH2CCH2OH => C2H2 + CH2OH const amrex::Real k_f = - 37.98 * exp((1.59) * logT - (5907.76365654741) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[83]); + 2.163e+40 * exp((-8.31) * logT - (22700.1037944509) * invT); + const amrex::Real qf = k_f * (sc[78]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[81] += qdot; - wdot[83] -= qdot; + wdot[15] += qdot; + wdot[27] += qdot; + wdot[78] -= qdot; } { - // reaction 832: BC5H10 + CH3O2 => CC5H9-B + CH3O2H + // reaction 773: C2H2 + CH2OH => CH2CCH2OH const amrex::Real k_f = - 0.009639 * exp((2.6) * logT - (6999.74382134365) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[81]); + 1.61e+34 * exp((-8.58) * logT - (10230.39481581) * invT); + const amrex::Real qf = k_f * (sc[15] * sc[27]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[81] -= qdot; - wdot[84] += qdot; + wdot[15] -= qdot; + wdot[27] -= qdot; + wdot[78] += qdot; } { - // reaction 833: CC5H9-B + CH3O2H => BC5H10 + CH3O2 + // reaction 774: CH2CCH2OH => C3H4-A + OH const amrex::Real k_f = - 20.94 * exp((1.77) * logT - (6285.17615590095) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[84]); + 6.697e+16 * exp((-1.11) * logT - (21426.965629965) * invT); + const amrex::Real qf = k_f * (sc[78]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[81] += qdot; - wdot[84] -= qdot; + wdot[4] += qdot; + wdot[46] += qdot; + wdot[78] -= qdot; } { - // reaction 834: CC5H10 + H => CC5H9-B + H2 - const amrex::Real k_f = 2.65 * exp((2.2) * logT); - const amrex::Real qf = k_f * (sc[0] * sc[82]); + // reaction 775: C3H4-A + OH => CH2CCH2OH + const amrex::Real k_f = 8500000 * exp(-(1006.43333160944) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[82] -= qdot; - wdot[84] += qdot; + wdot[4] -= qdot; + wdot[46] -= qdot; + wdot[78] += qdot; } { - // reaction 835: CC5H9-B + H2 => CC5H10 + H + // reaction 776: BC5H11 => CH3 + IC4H8 const amrex::Real k_f = - 18.21 * exp((2.14) * logT - (11211.6673141292) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[84]); + 52720000000 * exp((1.192) * logT - (15207.2076406186) * invT); + const amrex::Real qf = k_f * (sc[79]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[82] += qdot; - wdot[84] -= qdot; + wdot[20] += qdot; + wdot[58] += qdot; + wdot[79] -= qdot; } { - // reaction 836: CC5H10 + OH => CC5H9-B + H2O + // reaction 777: CH3 + IC4H8 => BC5H11 const amrex::Real k_f = - 0.000614 * exp((3.2) * logT - (-1761.25833031652) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[82]); + 0.044 * exp((2.48) * logT - (3084.71816138293) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[82] -= qdot; - wdot[84] += qdot; + wdot[20] -= qdot; + wdot[58] -= qdot; + wdot[79] += qdot; } { - // reaction 837: CC5H9-B + H2O => CC5H10 + OH + // reaction 778: BC5H11 => AC5H10 + H const amrex::Real k_f = - 0.01827 * exp((3.14) * logT - (17079.1736374122) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[84]); + 366500000000 * exp((0.732) * logT - (18694.4991346453) * invT); + const amrex::Real qf = k_f * (sc[79]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[82] += qdot; - wdot[84] -= qdot; + wdot[0] += qdot; + wdot[79] -= qdot; + wdot[80] += qdot; } { - // reaction 838: CC5H10 + CH3 => CC5H9-B + CH4 + // reaction 779: AC5H10 + H => BC5H11 const amrex::Real k_f = - 4.613e-06 * exp((3.1) * logT - (1172.494831325) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[82]); + 1060000 * exp((0.51) * logT - (618.956498939805) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[82] -= qdot; - wdot[84] += qdot; + wdot[0] -= qdot; + wdot[79] += qdot; + wdot[80] -= qdot; } { - // reaction 839: CC5H9-B + CH4 => CC5H10 + CH3 + // reaction 780: BC5H11 => BC5H10 + H const amrex::Real k_f = - 0.000828 * exp((3.04) * logT - (12625.7061450404) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[84]); + 617100000000 * exp((0.487) * logT - (17904.4489693319) * invT); + const amrex::Real qf = k_f * (sc[79]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[82] += qdot; - wdot[84] -= qdot; + wdot[0] += qdot; + wdot[79] -= qdot; + wdot[81] += qdot; } { - // reaction 840: CC5H10 + HO2 => CC5H9-B + H2O2 + // reaction 781: BC5H10 + H => BC5H11 const amrex::Real k_f = - 0.00181 * exp((2.5) * logT - (3600.01202716696) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[82]); + 625000 * exp((0.51) * logT - (1318.42766440837) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[82] -= qdot; - wdot[84] += qdot; + wdot[0] -= qdot; + wdot[79] += qdot; + wdot[81] -= qdot; } { - // reaction 841: CC5H9-B + H2O2 => CC5H10 + HO2 - const amrex::Real k_f = - 0.3196 * exp((2.11) * logT - (6607.23482201597) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[84]); + // reaction 782: BC5H11 + O2 => AC5H10 + HO2 + const amrex::Real k_f = 2e-24 * exp(-(2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[79]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[6] += qdot; - wdot[7] -= qdot; - wdot[82] += qdot; - wdot[84] -= qdot; + wdot[79] -= qdot; + wdot[80] += qdot; } { - // reaction 842: CC5H10 + CH3O2 => CC5H9-B + CH3O2H - const amrex::Real k_f = - 0.00181 * exp((2.5) * logT - (3600.01202716696) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[82]); + // reaction 783: AC5H10 + HO2 => BC5H11 + O2 + const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[82] -= qdot; - wdot[84] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[79] += qdot; + wdot[80] -= qdot; } { - // reaction 843: CC5H9-B + CH3O2H => CC5H10 + CH3O2 - const amrex::Real k_f = - 0.6656 * exp((1.93) * logT - (5087.52049128572) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[84]); + // reaction 784: BC5H11 + O2 => BC5H10 + HO2 + const amrex::Real k_f = 2e-24 * exp(-(2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[79]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[82] += qdot; - wdot[84] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[79] -= qdot; + wdot[81] += qdot; } { - // reaction 844: AC5H9-C + HO2 => AC5H9O-C + OH - const amrex::Real k_f = 9640000; - const amrex::Real qf = k_f * (sc[6] * sc[83]); + // reaction 785: BC5H10 + HO2 => BC5H11 + O2 + const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; + wdot[3] += qdot; wdot[6] -= qdot; - wdot[83] -= qdot; - wdot[85] += qdot; + wdot[79] += qdot; + wdot[81] -= qdot; } { - // reaction 845: AC5H9O-C + OH => AC5H9-C + HO2 + // reaction 786: AC5H10 => CH3 + IC4H7 const amrex::Real k_f = - 2731000000 * exp((-0.96) * logT - (7860.24431986972) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[85]); + 1.9e+20 * exp((-1.582) * logT - (38209.2414345524) * invT); + const amrex::Real qf = k_f * (sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[83] += qdot; - wdot[85] -= qdot; + wdot[20] += qdot; + wdot[59] += qdot; + wdot[80] -= qdot; } { - // reaction 846: AC5H9-C + CH3O2 => AC5H9O-C + CH3O - const amrex::Real k_f = 9640000; - const amrex::Real qf = k_f * (sc[18] * sc[83]); + // reaction 787: CH3 + IC4H7 => AC5H10 + const amrex::Real k_f = + 25500000 * exp((-0.32) * logT - (-65.9213832204183) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[18] -= qdot; - wdot[83] -= qdot; - wdot[85] += qdot; + wdot[20] -= qdot; + wdot[59] -= qdot; + wdot[80] += qdot; } { - // reaction 847: AC5H9O-C + CH3O => AC5H9-C + CH3O2 + // reaction 788: AC5H10 => C2H5 + C3H5-T const amrex::Real k_f = - 266800000000 * exp((-1.53) * logT - (10255.5556491002) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[85]); + 8.922e+24 * exp((-2.409) * logT - (50573.2749133743) * invT); + const amrex::Real qf = k_f * (sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[18] += qdot; - wdot[83] += qdot; - wdot[85] -= qdot; + wdot[24] += qdot; + wdot[44] += qdot; + wdot[80] -= qdot; } { - // reaction 848: AC5H9-C + C2H5O2 => AC5H9O-C + C2H5O - const amrex::Real k_f = 9640000; - const amrex::Real qf = k_f * (sc[33] * sc[83]); + // reaction 789: C2H5 + C3H5-T => AC5H10 + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[24] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[32] += qdot; - wdot[33] -= qdot; - wdot[83] -= qdot; - wdot[85] += qdot; + wdot[24] -= qdot; + wdot[44] -= qdot; + wdot[80] += qdot; } { - // reaction 849: AC5H9O-C + C2H5O => AC5H9-C + C2H5O2 + // reaction 790: BC5H10 => CH3 + IC4H7 const amrex::Real k_f = - 174600000 * exp((-0.61) * logT - (9168.60765096199) * invT); - const amrex::Real qf = k_f * (sc[32] * sc[85]); + 2.61e+19 * exp((-1.017) * logT - (39764.1809318889) * invT); + const amrex::Real qf = k_f * (sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[32] -= qdot; - wdot[33] += qdot; - wdot[83] += qdot; - wdot[85] -= qdot; + wdot[20] += qdot; + wdot[59] += qdot; + wdot[81] -= qdot; } { - // reaction 850: CC5H9-B + HO2 => CC5H9O-B + OH - const amrex::Real k_f = 9640000; - const amrex::Real qf = k_f * (sc[6] * sc[84]); + // reaction 791: CH3 + IC4H7 => BC5H10 + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[20] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[84] -= qdot; - wdot[86] += qdot; + wdot[20] -= qdot; + wdot[59] -= qdot; + wdot[81] += qdot; } { - // reaction 851: CC5H9O-B + OH => CC5H9-B + HO2 - const amrex::Real k_f = - 2939000000 * exp((-1.02) * logT - (8489.26515212562) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[86]); + // reaction 792: AC5H10 + OH => CH2O + SC4H9 + const amrex::Real k_f = 20000 * exp(-(2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; - wdot[6] += qdot; - wdot[84] += qdot; - wdot[86] -= qdot; + wdot[10] += qdot; + wdot[55] += qdot; + wdot[80] -= qdot; } { - // reaction 852: CC5H9-B + CH3O2 => CC5H9O-B + CH3O - const amrex::Real k_f = 9640000; - const amrex::Real qf = k_f * (sc[18] * sc[84]); + // reaction 793: CH2O + SC4H9 => AC5H10 + OH + const amrex::Real k_f = 20000000 * exp(-(10064.3333160944) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[55]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[18] -= qdot; - wdot[84] -= qdot; - wdot[86] += qdot; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[55] -= qdot; + wdot[80] += qdot; } { - // reaction 853: CC5H9O-B + CH3O => CC5H9-B + CH3O2 - const amrex::Real k_f = - 287100000000 * exp((-1.59) * logT - (10889.6086480141) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[86]); + // reaction 794: BC5H10 + OH => CH3CHO + IC3H7 + const amrex::Real k_f = 20000 * exp(-(2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[18] += qdot; - wdot[84] += qdot; - wdot[86] -= qdot; + wdot[4] -= qdot; + wdot[28] += qdot; + wdot[40] += qdot; + wdot[81] -= qdot; } { - // reaction 854: C2H5O2 + CC5H9-B => C2H5O + CC5H9O-B - const amrex::Real k_f = 9640000; - const amrex::Real qf = k_f * (sc[33] * sc[84]); + // reaction 795: CH3CHO + IC3H7 => BC5H10 + OH + const amrex::Real k_f = 20000000 * exp(-(10064.3333160944) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[32] += qdot; - wdot[33] -= qdot; - wdot[84] -= qdot; - wdot[86] += qdot; + wdot[4] += qdot; + wdot[28] -= qdot; + wdot[40] -= qdot; + wdot[81] += qdot; } { - // reaction 855: C2H5O + CC5H9O-B => C2H5O2 + CC5H9-B - const amrex::Real k_f = - 187900000 * exp((-0.67) * logT - (9802.66064987594) * invT); - const amrex::Real qf = k_f * (sc[32] * sc[86]); + // reaction 796: CC5H10 + OH => CH2O + IC4H9 + const amrex::Real k_f = 20000 * exp(-(2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[82]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[32] -= qdot; - wdot[33] += qdot; - wdot[84] += qdot; - wdot[86] -= qdot; + wdot[4] -= qdot; + wdot[10] += qdot; + wdot[56] += qdot; + wdot[82] -= qdot; } { - // reaction 856: AC5H9O-C => C3H5-T + CH3CHO - const amrex::Real k_f = - 3.231e+22 * exp((-2.63) * logT - (15252.4971405411) * invT); - const amrex::Real qf = k_f * (sc[85]); + // reaction 797: CH2O + IC4H9 => CC5H10 + OH + const amrex::Real k_f = 20000000 * exp(-(10064.3333160944) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] += qdot; - wdot[44] += qdot; - wdot[85] -= qdot; + wdot[4] += qdot; + wdot[10] -= qdot; + wdot[56] -= qdot; + wdot[82] += qdot; } { - // reaction 857: C3H5-T + CH3CHO => AC5H9O-C - const amrex::Real k_f = 100000 * exp(-(5988.27832307616) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[44]); + // reaction 798: AC5H10 + O => HCO + SC4H9 + const amrex::Real k_f = + 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] -= qdot; - wdot[44] -= qdot; - wdot[85] += qdot; + wdot[2] -= qdot; + wdot[11] += qdot; + wdot[55] += qdot; + wdot[80] -= qdot; } { - // reaction 858: CC5H9O-B => C2H3 + CH3COCH3 - const amrex::Real k_f = - 78130000000000 * exp((-0.25) * logT - (11236.8281474194) * invT); - const amrex::Real qf = k_f * (sc[86]); + // reaction 799: HCO + SC4H9 => AC5H10 + O + const amrex::Real k_f = 0.2 * exp((2.34) * logT - (40408.298264119) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[55]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[26] += qdot; - wdot[35] += qdot; - wdot[86] -= qdot; + wdot[2] += qdot; + wdot[11] -= qdot; + wdot[55] -= qdot; + wdot[80] += qdot; } { - // reaction 859: C2H3 + CH3COCH3 => CC5H9O-B - const amrex::Real k_f = 100000 * exp(-(5988.27832307616) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[35]); + // reaction 800: AC5H10 + O => CH3CO + IC3H7 + const amrex::Real k_f = + 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[26] -= qdot; - wdot[35] -= qdot; - wdot[86] += qdot; + wdot[2] -= qdot; + wdot[29] += qdot; + wdot[40] += qdot; + wdot[80] -= qdot; } { - // reaction 860: CH3CHCHO => C2H3CHO + H - const amrex::Real k_f = - 3.515e+15 * exp((-0.51) * logT - (20662.0762979418) * invT); - const amrex::Real qf = k_f * (sc[87]); + // reaction 801: CH3CO + IC3H7 => AC5H10 + O + const amrex::Real k_f = 0.2 * exp((2.34) * logT - (40408.298264119) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[40]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[37] += qdot; - wdot[87] -= qdot; + wdot[2] += qdot; + wdot[29] -= qdot; + wdot[40] -= qdot; + wdot[80] += qdot; } { - // reaction 861: C2H3CHO + H => CH3CHCHO - const amrex::Real k_f = 6500000 * exp(-(1459.32833083369) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[37]); + // reaction 802: AC5H10 + O => HCO + IC4H9 + const amrex::Real k_f = + 0.723 * exp((2.34) * logT - (-528.377499094956) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[37] -= qdot; - wdot[87] += qdot; + wdot[2] -= qdot; + wdot[11] += qdot; + wdot[56] += qdot; + wdot[80] -= qdot; } { - // reaction 862: CH3CHCHO => CH3CHCO + H - const amrex::Real k_f = - 1.135e+16 * exp((-0.66) * logT - (20284.6637985883) * invT); - const amrex::Real qf = k_f * (sc[87]); + // reaction 803: HCO + IC4H9 => AC5H10 + O + const amrex::Real k_f = 0.2 * exp((2.34) * logT - (40408.298264119) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[56]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[54] += qdot; - wdot[87] -= qdot; + wdot[2] += qdot; + wdot[11] -= qdot; + wdot[56] -= qdot; + wdot[80] += qdot; } { - // reaction 863: CH3CHCO + H => CH3CHCHO - const amrex::Real k_f = 5000000 * exp(-(603.859998965664) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[54]); + // reaction 804: AC5H10 + H => AC5H9-C + H2 + const amrex::Real k_f = + 0.3376 * exp((2.36) * logT - (104.165849821577) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[54] -= qdot; - wdot[87] += qdot; + wdot[1] += qdot; + wdot[80] -= qdot; + wdot[83] += qdot; } { - // reaction 864: CC6H12 + OH => CH3CHO + IC4H9 - const amrex::Real k_f = 100000 * exp(-(-2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[89]); + // reaction 805: AC5H9-C + H2 => AC5H10 + H + const amrex::Real k_f = 4.352 * exp((2.1) * logT - (10230.39481581) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[28] += qdot; - wdot[56] += qdot; - wdot[89] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[80] += qdot; + wdot[83] -= qdot; } { - // reaction 865: CC6H12 + O => CH3CO + IC4H9 - const amrex::Real k_f = 100000 * exp(-(-528.377499094956) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[89]); + // reaction 806: AC5H10 + OH => AC5H9-C + H2O + const amrex::Real k_f = + 0.02764 * exp((2.64) * logT - (-965.672781679257) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[29] += qdot; - wdot[56] += qdot; - wdot[89] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[80] -= qdot; + wdot[83] += qdot; } { - // reaction 866: BC6H12 => CC5H9-B + CH3 - const amrex::Real k_f = 1e+16 * exp(-(35728.3832721351) * invT); - const amrex::Real qf = k_f * (sc[88]); + // reaction 807: AC5H9-C + H2O => AC5H10 + OH + const amrex::Real k_f = + 1.543 * exp((2.38) * logT - (16787.3079712454) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[84] += qdot; - wdot[88] -= qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[80] += qdot; + wdot[83] -= qdot; } { - // reaction 867: CC5H9-B + CH3 => BC6H12 - const amrex::Real k_f = 10000000; - const amrex::Real qf = k_f * (sc[20] * sc[84]); + // reaction 808: AC5H10 + CH3 => AC5H9-C + CH4 + const amrex::Real k_f = + 3.69e-06 * exp((3.31) * logT - (2013.87309655049) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[19] += qdot; wdot[20] -= qdot; - wdot[84] -= qdot; - wdot[88] += qdot; + wdot[80] -= qdot; + wdot[83] += qdot; } { - // reaction 868: C5H10-2 + O => C3H6 + CH3CHO - const amrex::Real k_f = 10000; - const amrex::Real qf = k_f * (sc[2] * sc[90]); + // reaction 809: AC5H9-C + CH4 => AC5H10 + CH3 + const amrex::Real k_f = + 0.001243 * exp((3.05) * logT - (12379.1299787961) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[28] += qdot; - wdot[41] += qdot; - wdot[90] -= qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[80] += qdot; + wdot[83] -= qdot; } { - // reaction 869: C3H6 + CH3CHO => C5H10-2 + O - const amrex::Real k_f = 1000000 * exp(-(40760.5499301823) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[41]); + // reaction 810: AC5H10 + HO2 => AC5H9-C + H2O2 + const amrex::Real k_f = + 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[28] -= qdot; - wdot[41] -= qdot; - wdot[90] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[80] -= qdot; + wdot[83] += qdot; } { - // reaction 870: IC4H7-I1 => C3H4-P + CH3 + // reaction 811: AC5H9-C + H2O2 => AC5H10 + HO2 const amrex::Real k_f = - 2103000000000 * exp((0.08) * logT - (15071.3391408514) * invT); - const amrex::Real qf = k_f * (sc[91]); + 1.597 * exp((1.96) * logT - (7216.12698763968) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[45] += qdot; - wdot[91] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[80] += qdot; + wdot[83] -= qdot; } { - // reaction 871: C3H4-P + CH3 => IC4H7-I1 - const amrex::Real k_f = 100000 * exp(-(4629.59332540342) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[45]); + // reaction 812: AC5H10 + CH3O2 => AC5H9-C + CH3O2H + const amrex::Real k_f = + 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[80]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[45] -= qdot; - wdot[91] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[80] -= qdot; + wdot[83] += qdot; } { - // reaction 872: YC7H15 => IC3H7 + IC4H8 + // reaction 813: AC5H9-C + CH3O2H => AC5H10 + CH3O2 const amrex::Real k_f = - 2.22e+20 * exp((-2.06) * logT - (16339.4451386792) * invT); - const amrex::Real qf = k_f * (sc[92]); + 3.326 * exp((1.79) * logT - (5696.41265690943) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[40] += qdot; - wdot[58] += qdot; - wdot[92] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[80] += qdot; + wdot[83] -= qdot; } { - // reaction 873: IC3H7 + IC4H8 => YC7H15 - const amrex::Real k_f = 50000 * exp(-(4629.59332540342) * invT); - const amrex::Real qf = k_f * (sc[40] * sc[58]); + // reaction 814: BC5H10 + H => AC5H9-C + H2 + const amrex::Real k_f = + 0.346 * exp((2.5) * logT - (1254.01593118536) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[40] -= qdot; - wdot[58] -= qdot; - wdot[92] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[81] -= qdot; + wdot[83] += qdot; } { - // reaction 874: YC7H15 => H + XC7H14 - const amrex::Real k_f = - 14370000000000 * exp((0.23) * logT - (18966.2361341799) * invT); - const amrex::Real qf = k_f * (sc[92]); + // reaction 815: AC5H9-C + H2 => BC5H10 + H + const amrex::Real k_f = 12.74 * exp((2) * logT - (9888.20748306274) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[92] -= qdot; - wdot[93] += qdot; + wdot[1] -= qdot; + wdot[81] += qdot; + wdot[83] -= qdot; } { - // reaction 875: H + XC7H14 => YC7H15 - const amrex::Real k_f = 26000000 * exp(-(603.859998965664) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[93]); + // reaction 816: BC5H10 + H => CC5H9-B + H2 + const amrex::Real k_f = + 0.173 * exp((2.5) * logT - (1254.01593118536) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] -= qdot; - wdot[92] += qdot; - wdot[93] -= qdot; + wdot[1] += qdot; + wdot[81] -= qdot; + wdot[84] += qdot; } { - // reaction 876: YC7H15 => H + YC7H14 + // reaction 817: CC5H9-B + H2 => BC5H10 + H const amrex::Real k_f = - 30930000000000 * exp((0.049) * logT - (18312.0544686337) * invT); - const amrex::Real qf = k_f * (sc[92]); + 7.021 * exp((2.17) * logT - (10265.6199824163) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[0] += qdot; - wdot[92] -= qdot; - wdot[94] += qdot; + wdot[1] -= qdot; + wdot[81] += qdot; + wdot[84] -= qdot; } { - // reaction 877: H + YC7H14 => YC7H15 - const amrex::Real k_f = 26000000 * exp(-(1258.0416645118) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[94]); + // reaction 818: BC5H10 + OH => AC5H9-C + H2O + const amrex::Real k_f = 6.24 * exp((2) * logT - (-149.958566409806) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[92] += qdot; - wdot[94] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[81] -= qdot; + wdot[83] += qdot; } { - // reaction 878: O2 + YC7H15 => HO2 + XC7H14 - const amrex::Real k_f = 6e-35 * exp(-(2526.14766233969) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[92]); + // reaction 819: AC5H9-C + H2O => BC5H10 + OH + const amrex::Real k_f = + 994.5 * exp((1.5) * logT - (16112.9976390671) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[92] -= qdot; - wdot[93] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[81] += qdot; + wdot[83] -= qdot; } { - // reaction 879: HO2 + XC7H14 => O2 + YC7H15 - const amrex::Real k_f = 2e-35 * exp(-(8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[93]); + // reaction 820: BC5H10 + OH => CC5H9-B + H2O + const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[92] += qdot; - wdot[93] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[81] -= qdot; + wdot[84] += qdot; } { - // reaction 880: O2 + YC7H15 => HO2 + YC7H14 - const amrex::Real k_f = 3e-35 * exp(-(1509.64999741416) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[92]); + // reaction 821: CC5H9-B + H2O => BC5H10 + OH + const amrex::Real k_f = + 548.2 * exp((1.67) * logT - (16490.4101384207) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[92] -= qdot; - wdot[94] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[81] += qdot; + wdot[84] -= qdot; } { - // reaction 881: HO2 + YC7H14 => O2 + YC7H15 - const amrex::Real k_f = 2e-35 * exp(-(8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[94]); + // reaction 822: BC5H10 + CH3 => AC5H9-C + CH4 + const amrex::Real k_f = + 4.42e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[92] += qdot; - wdot[94] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[81] -= qdot; + wdot[83] += qdot; } { - // reaction 882: XC7H14 => IC3H7 + IC4H7 + // reaction 823: AC5H9-C + CH4 => BC5H10 + CH3 const amrex::Real k_f = - 2.211e+24 * exp((-2.392) * logT - (37575.1884356384) * invT); - const amrex::Real qf = k_f * (sc[93]); + 0.00425 * exp((3) * logT - (11735.0126465661) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[40] += qdot; - wdot[59] += qdot; - wdot[93] -= qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[81] += qdot; + wdot[83] -= qdot; } { - // reaction 883: IC3H7 + IC4H7 => XC7H14 - const amrex::Real k_f = 128000000 * exp((-0.35) * logT); - const amrex::Real qf = k_f * (sc[40] * sc[59]); + // reaction 824: BC5H10 + CH3 => CC5H9-B + CH4 + const amrex::Real k_f = + 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[40] -= qdot; - wdot[59] -= qdot; - wdot[93] += qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[81] -= qdot; + wdot[84] += qdot; } { - // reaction 884: OH + XC7H14 => CH3COCH3 + IC4H9 - const amrex::Real k_f = 20000 * exp(-(-2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[93]); + // reaction 825: CC5H9-B + CH4 => BC5H10 + CH3 + const amrex::Real k_f = + 0.002343 * exp((3.17) * logT - (12107.3929792616) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[35] += qdot; - wdot[56] += qdot; - wdot[93] -= qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[81] += qdot; + wdot[84] -= qdot; } { - // reaction 885: OH + YC7H14 => CH3COCH3 + IC4H9 - const amrex::Real k_f = 20000 * exp(-(-2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[94]); + // reaction 826: BC5H10 + HO2 => AC5H9-C + H2O2 + const amrex::Real k_f = + 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[35] += qdot; - wdot[56] += qdot; - wdot[94] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[81] -= qdot; + wdot[83] += qdot; } { - // reaction 886: O + XC7H14 => CC6H12 + CH2O - const amrex::Real k_f = 20000 * exp(-(-528.377499094956) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[93]); + // reaction 827: AC5H9-C + H2O2 => BC5H10 + HO2 + const amrex::Real k_f = + 18.24 * exp((1.77) * logT - (7427.47798727766) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[10] += qdot; - wdot[89] += qdot; - wdot[93] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[81] += qdot; + wdot[83] -= qdot; } { - // reaction 887: O + YC7H14 => CH3COCH3 + IC4H8 - const amrex::Real k_f = 20000 * exp(-(-528.377499094956) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[94]); + // reaction 828: BC5H10 + HO2 => CC5H9-B + H2O2 + const amrex::Real k_f = + 0.009639 * exp((2.6) * logT - (6999.74382134365) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[35] += qdot; - wdot[58] += qdot; - wdot[94] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[81] -= qdot; + wdot[84] += qdot; } { - // reaction 888: H + XC7H14 => H2 + XC7H13-Z + // reaction 829: CC5H9-B + H2O2 => BC5H10 + HO2 const amrex::Real k_f = - 0.3376 * exp((2.36) * logT - (104.165849821577) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[93]); + 10.05 * exp((1.94) * logT - (7804.8904866312) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[93] -= qdot; - wdot[95] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[81] += qdot; + wdot[84] -= qdot; } { - // reaction 889: H2 + XC7H13-Z => H + XC7H14 + // reaction 830: BC5H10 + CH3O2 => AC5H9-C + CH3O2H const amrex::Real k_f = - 4.418 * exp((2.1) * logT - (10250.5234824421) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[95]); + 0.01928 * exp((2.6) * logT - (6999.74382134365) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[93] += qdot; - wdot[95] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[81] -= qdot; + wdot[83] += qdot; } { - // reaction 890: OH + XC7H14 => H2O + XC7H13-Z + // reaction 831: AC5H9-C + CH3O2H => BC5H10 + CH3O2 const amrex::Real k_f = - 0.02764 * exp((2.64) * logT - (-965.672781679257) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[93]); + 37.98 * exp((1.59) * logT - (5907.76365654741) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[93] -= qdot; - wdot[95] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[81] += qdot; + wdot[83] -= qdot; } { - // reaction 891: H2O + XC7H13-Z => OH + XC7H14 + // reaction 832: BC5H10 + CH3O2 => CC5H9-B + CH3O2H const amrex::Real k_f = - 1.566 * exp((2.38) * logT - (16807.4366378776) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[95]); + 0.009639 * exp((2.6) * logT - (6999.74382134365) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[81]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[93] += qdot; - wdot[95] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[81] -= qdot; + wdot[84] += qdot; } { - // reaction 892: CH3 + XC7H14 => CH4 + XC7H13-Z + // reaction 833: CC5H9-B + CH3O2H => BC5H10 + CH3O2 const amrex::Real k_f = - 3.69e-06 * exp((3.31) * logT - (2013.87309655049) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[93]); + 20.94 * exp((1.77) * logT - (6285.17615590095) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[93] -= qdot; - wdot[95] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[81] += qdot; + wdot[84] -= qdot; } { - // reaction 893: CH4 + XC7H13-Z => CH3 + XC7H14 - const amrex::Real k_f = - 0.001262 * exp((3.05) * logT - (12399.2586454283) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[95]); + // reaction 834: CC5H10 + H => CC5H9-B + H2 + const amrex::Real k_f = 2.65 * exp((2.2) * logT); + const amrex::Real qf = k_f * (sc[0] * sc[82]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[93] += qdot; - wdot[95] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[82] -= qdot; + wdot[84] += qdot; } { - // reaction 894: HO2 + XC7H14 => H2O2 + XC7H13-Z + // reaction 835: CC5H9-B + H2 => CC5H10 + H const amrex::Real k_f = - 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[93]); + 18.21 * exp((2.14) * logT - (11211.6673141292) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[93] -= qdot; - wdot[95] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[82] += qdot; + wdot[84] -= qdot; } { - // reaction 895: H2O2 + XC7H13-Z => HO2 + XC7H14 + // reaction 836: CC5H10 + OH => CC5H9-B + H2O const amrex::Real k_f = - 1.621 * exp((1.96) * logT - (7236.25565427187) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[95]); + 0.000614 * exp((3.2) * logT - (-1761.25833031652) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[82]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[93] += qdot; - wdot[95] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[82] -= qdot; + wdot[84] += qdot; } { - // reaction 896: CH3O2 + XC7H14 => CH3O2H + XC7H13-Z + // reaction 837: CC5H9-B + H2O => CC5H10 + OH const amrex::Real k_f = - 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[93]); + 0.01827 * exp((3.14) * logT - (17079.1736374122) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[93] -= qdot; - wdot[95] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[82] += qdot; + wdot[84] -= qdot; } { - // reaction 897: CH3O2H + XC7H13-Z => CH3O2 + XC7H14 + // reaction 838: CC5H10 + CH3 => CC5H9-B + CH4 const amrex::Real k_f = - 3.376 * exp((1.79) * logT - (5716.54132354162) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[95]); + 4.613e-06 * exp((3.1) * logT - (1172.494831325) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[82]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[93] += qdot; - wdot[95] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[82] -= qdot; + wdot[84] += qdot; } { - // reaction 898: H + YC7H14 => H2 + XC7H13-Z + // reaction 839: CC5H9-B + CH4 => CC5H10 + CH3 const amrex::Real k_f = - 0.346 * exp((2.5) * logT - (1254.01593118536) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[94]); + 0.000828 * exp((3.04) * logT - (12625.7061450404) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[94] -= qdot; - wdot[95] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[82] += qdot; + wdot[84] -= qdot; + } + + { + // reaction 840: CC5H10 + HO2 => CC5H9-B + H2O2 + const amrex::Real k_f = + 0.00181 * exp((2.5) * logT - (3600.01202716696) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[82]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[82] -= qdot; + wdot[84] += qdot; } { - // reaction 899: H2 + XC7H13-Z => H + YC7H14 + // reaction 841: CC5H9-B + H2O2 => CC5H10 + HO2 const amrex::Real k_f = - 9.749 * exp((2.06) * logT - (10089.4941493846) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[95]); + 0.3196 * exp((2.11) * logT - (6607.23482201597) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[94] += qdot; - wdot[95] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[82] += qdot; + wdot[84] -= qdot; } { - // reaction 900: H + YC7H14 => H2 + YC7H13-Y2 - const amrex::Real k_f = 2.65 * exp((2.2) * logT); - const amrex::Real qf = k_f * (sc[0] * sc[94]); + // reaction 842: CC5H10 + CH3O2 => CC5H9-B + CH3O2H + const amrex::Real k_f = + 0.00181 * exp((2.5) * logT - (3600.01202716696) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[82]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[94] -= qdot; - wdot[96] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[82] -= qdot; + wdot[84] += qdot; } { - // reaction 901: H2 + YC7H13-Y2 => H + YC7H14 + // reaction 843: CC5H9-B + CH3O2H => CC5H10 + CH3O2 const amrex::Real k_f = - 18.36 * exp((2.14) * logT - (11216.6994807872) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[96]); + 0.6656 * exp((1.93) * logT - (5087.52049128572) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[94] += qdot; - wdot[96] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[82] += qdot; + wdot[84] -= qdot; } { - // reaction 902: OH + YC7H14 => H2O + XC7H13-Z - const amrex::Real k_f = 6.24 * exp((2) * logT - (-149.958566409806) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[94]); + // reaction 844: AC5H9-C + HO2 => AC5H9O-C + OH + const amrex::Real k_f = 9640000; + const amrex::Real qf = k_f * (sc[6] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[94] -= qdot; - wdot[95] += qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[83] -= qdot; + wdot[85] += qdot; } { - // reaction 903: H2O + XC7H13-Z => OH + YC7H14 + // reaction 845: AC5H9O-C + OH => AC5H9-C + HO2 const amrex::Real k_f = - 761.3 * exp((1.56) * logT - (16314.284305389) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[95]); + 2731000000 * exp((-0.96) * logT - (7860.24431986972) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[85]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[94] += qdot; - wdot[95] -= qdot; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[83] += qdot; + wdot[85] -= qdot; } { - // reaction 904: OH + YC7H14 => H2O + YC7H13-Y2 - const amrex::Real k_f = - 0.000614 * exp((3.2) * logT - (-1761.25833031652) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[94]); + // reaction 846: AC5H9-C + CH3O2 => AC5H9O-C + CH3O + const amrex::Real k_f = 9640000; + const amrex::Real qf = k_f * (sc[18] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[94] -= qdot; - wdot[96] += qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + wdot[83] -= qdot; + wdot[85] += qdot; } { - // reaction 905: H2O + YC7H13-Y2 => OH + YC7H14 + // reaction 847: AC5H9O-C + CH3O => AC5H9-C + CH3O2 const amrex::Real k_f = - 0.01842 * exp((3.14) * logT - (17079.1736374122) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[96]); + 266800000000 * exp((-1.53) * logT - (10255.5556491002) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[85]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[94] += qdot; - wdot[96] -= qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + wdot[83] += qdot; + wdot[85] -= qdot; } { - // reaction 906: XC7H13-Z => ACC6H10 + CH3 - const amrex::Real k_f = - 2.837e+16 * exp((-0.83) * logT - (20747.6231311286) * invT); - const amrex::Real qf = k_f * (sc[95]); + // reaction 848: AC5H9-C + C2H5O2 => AC5H9O-C + C2H5O + const amrex::Real k_f = 9640000; + const amrex::Real qf = k_f * (sc[33] * sc[83]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[95] -= qdot; - wdot[99] += qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + wdot[83] -= qdot; + wdot[85] += qdot; } { - // reaction 907: ACC6H10 + CH3 => XC7H13-Z - const amrex::Real k_f = 100000 * exp(-(5334.09665753003) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[99]); + // reaction 849: AC5H9O-C + C2H5O => AC5H9-C + C2H5O2 + const amrex::Real k_f = + 174600000 * exp((-0.61) * logT - (9168.60765096199) * invT); + const amrex::Real qf = k_f * (sc[32] * sc[85]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[95] += qdot; - wdot[99] -= qdot; + wdot[32] -= qdot; + wdot[33] += qdot; + wdot[83] += qdot; + wdot[85] -= qdot; } { - // reaction 908: HO2 + YC7H13-Y2 => OH + YC7H13O-Y2 + // reaction 850: CC5H9-B + HO2 => CC5H9O-B + OH const amrex::Real k_f = 9640000; - const amrex::Real qf = k_f * (sc[6] * sc[96]); + const amrex::Real qf = k_f * (sc[6] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; wdot[6] -= qdot; - wdot[96] -= qdot; - wdot[97] += qdot; + wdot[84] -= qdot; + wdot[86] += qdot; } { - // reaction 909: OH + YC7H13O-Y2 => HO2 + YC7H13-Y2 + // reaction 851: CC5H9O-B + OH => CC5H9-B + HO2 const amrex::Real k_f = - 2111000000 * exp((-0.97) * logT - (8554.68331868023) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[97]); + 2939000000 * exp((-1.02) * logT - (8489.26515212562) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[86]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[6] += qdot; - wdot[96] += qdot; - wdot[97] -= qdot; + wdot[84] += qdot; + wdot[86] -= qdot; } { - // reaction 910: CH3O2 + YC7H13-Y2 => CH3O + YC7H13O-Y2 + // reaction 852: CC5H9-B + CH3O2 => CC5H9O-B + CH3O const amrex::Real k_f = 9640000; - const amrex::Real qf = k_f * (sc[18] * sc[96]); + const amrex::Real qf = k_f * (sc[18] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[16] += qdot; wdot[18] -= qdot; - wdot[96] -= qdot; - wdot[97] += qdot; + wdot[84] -= qdot; + wdot[86] += qdot; } { - // reaction 911: CH3O + YC7H13O-Y2 => CH3O2 + YC7H13-Y2 + // reaction 853: CC5H9O-B + CH3O => CC5H9-B + CH3O2 const amrex::Real k_f = - 206200000000 * exp((-1.55) * logT - (10949.9946479107) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[97]); + 287100000000 * exp((-1.59) * logT - (10889.6086480141) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[86]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[16] -= qdot; wdot[18] += qdot; - wdot[96] += qdot; - wdot[97] -= qdot; + wdot[84] += qdot; + wdot[86] -= qdot; } { - // reaction 912: C2H5O2 + YC7H13-Y2 => C2H5O + YC7H13O-Y2 + // reaction 854: C2H5O2 + CC5H9-B => C2H5O + CC5H9O-B const amrex::Real k_f = 9640000; - const amrex::Real qf = k_f * (sc[33] * sc[96]); + const amrex::Real qf = k_f * (sc[33] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[32] += qdot; wdot[33] -= qdot; - wdot[96] -= qdot; - wdot[97] += qdot; + wdot[84] -= qdot; + wdot[86] += qdot; } { - // reaction 913: C2H5O + YC7H13O-Y2 => C2H5O2 + YC7H13-Y2 + // reaction 855: C2H5O + CC5H9O-B => C2H5O2 + CC5H9-B const amrex::Real k_f = - 135000000 * exp((-0.62) * logT - (9868.07881643055) * invT); - const amrex::Real qf = k_f * (sc[32] * sc[97]); + 187900000 * exp((-0.67) * logT - (9802.66064987594) * invT); + const amrex::Real qf = k_f * (sc[32] * sc[86]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[32] -= qdot; wdot[33] += qdot; - wdot[96] += qdot; - wdot[97] -= qdot; + wdot[84] += qdot; + wdot[86] -= qdot; } { - // reaction 914: YC7H13O-Y2 => CH3COCH3 + IC4H7-I1 + // reaction 856: AC5H9O-C => C3H5-T + CH3CHO const amrex::Real k_f = - 1.31e+18 * exp((-1.3) * logT - (14804.6343079749) * invT); - const amrex::Real qf = k_f * (sc[97]); + 3.231e+22 * exp((-2.63) * logT - (15252.4971405411) * invT); + const amrex::Real qf = k_f * (sc[85]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[35] += qdot; - wdot[91] += qdot; - wdot[97] -= qdot; + wdot[28] += qdot; + wdot[44] += qdot; + wdot[85] -= qdot; } { - // reaction 915: CH3COCH3 + IC4H7-I1 => YC7H13O-Y2 + // reaction 857: C3H5-T + CH3CHO => AC5H9O-C const amrex::Real k_f = 100000 * exp(-(5988.27832307616) * invT); - const amrex::Real qf = k_f * (sc[35] * sc[91]); + const amrex::Real qf = k_f * (sc[28] * sc[44]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[35] -= qdot; - wdot[91] -= qdot; - wdot[97] += qdot; + wdot[28] -= qdot; + wdot[44] -= qdot; + wdot[85] += qdot; } { - // reaction 916: YC7H15O2 => O2 + YC7H15 + // reaction 858: CC5H9O-B => C2H3 + CH3COCH3 const amrex::Real k_f = - 3.408e+23 * exp((-2.448) * logT - (18724.6921345936) * invT); - const amrex::Real qf = k_f * (sc[98]); + 78130000000000 * exp((-0.25) * logT - (11236.8281474194) * invT); + const amrex::Real qf = k_f * (sc[86]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[92] += qdot; - wdot[98] -= qdot; + wdot[26] += qdot; + wdot[35] += qdot; + wdot[86] -= qdot; } { - // reaction 917: O2 + YC7H15 => YC7H15O2 - const amrex::Real k_f = 3000000; - const amrex::Real qf = k_f * (sc[3] * sc[92]); + // reaction 859: C2H3 + CH3COCH3 => CC5H9O-B + const amrex::Real k_f = 100000 * exp(-(5988.27832307616) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[35]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[92] -= qdot; - wdot[98] += qdot; + wdot[26] -= qdot; + wdot[35] -= qdot; + wdot[86] += qdot; } { - // reaction 918: YC7H15O2 => HO2 + XC7H14 + // reaction 860: CH3CHCHO => C2H3CHO + H const amrex::Real k_f = - 1.015e+43 * exp((-9.41) * logT - (20878.4594642378) * invT); - const amrex::Real qf = k_f * (sc[98]); + 3.515e+15 * exp((-0.51) * logT - (20662.0762979418) * invT); + const amrex::Real qf = k_f * (sc[87]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[93] += qdot; - wdot[98] -= qdot; + wdot[0] += qdot; + wdot[37] += qdot; + wdot[87] -= qdot; } { - // reaction 919: HO2 + XC7H14 => YC7H15O2 - const amrex::Real k_f = - 3.387e+26 * exp((-7.264) * logT - (8383.58965230663) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[93]); + // reaction 861: C2H3CHO + H => CH3CHCHO + const amrex::Real k_f = 6500000 * exp(-(1459.32833083369) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[37]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[93] -= qdot; - wdot[98] += qdot; + wdot[0] -= qdot; + wdot[37] -= qdot; + wdot[87] += qdot; } { - // reaction 920: YC7H15O2 => HO2 + YC7H14 + // reaction 862: CH3CHCHO => CH3CHCO + H const amrex::Real k_f = - 5.044e+38 * exp((-8.11) * logT - (20375.2427984331) * invT); - const amrex::Real qf = k_f * (sc[98]); + 1.135e+16 * exp((-0.66) * logT - (20284.6637985883) * invT); + const amrex::Real qf = k_f * (sc[87]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[94] += qdot; - wdot[98] -= qdot; + wdot[0] += qdot; + wdot[54] += qdot; + wdot[87] -= qdot; } { - // reaction 921: HO2 + YC7H14 => YC7H15O2 - const amrex::Real k_f = - 7.817e+21 * exp((-5.783) * logT - (9188.73631759418) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[94]); + // reaction 863: CH3CHCO + H => CH3CHCHO + const amrex::Real k_f = 5000000 * exp(-(603.859998965664) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[54]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[94] -= qdot; - wdot[98] += qdot; + wdot[0] -= qdot; + wdot[54] -= qdot; + wdot[87] += qdot; } { - // reaction 922: ACC6H10 + OH => ACC6H9-A + H2O - const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[99]); + // reaction 864: CC6H12 + OH => CH3CHO + IC4H9 + const amrex::Real k_f = 100000 * exp(-(-2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[89]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; - wdot[5] += qdot; - wdot[99] -= qdot; - wdot[100] += qdot; + wdot[28] += qdot; + wdot[56] += qdot; + wdot[89] -= qdot; } { - // reaction 923: ACC6H9-A + H2O => ACC6H10 + OH - const amrex::Real k_f = - 549.1 * exp((1.39) * logT - (16334.4129720212) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[100]); + // reaction 865: CC6H12 + O => CH3CO + IC4H9 + const amrex::Real k_f = 100000 * exp(-(-528.377499094956) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[89]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[99] += qdot; - wdot[100] -= qdot; + wdot[2] -= qdot; + wdot[29] += qdot; + wdot[56] += qdot; + wdot[89] -= qdot; } { - // reaction 924: ACC6H10 + OH => ACC6H9-D + H2O - const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[99]); + // reaction 866: BC6H12 => CC5H9-B + CH3 + const amrex::Real k_f = 1e+16 * exp(-(35728.3832721351) * invT); + const amrex::Real qf = k_f * (sc[88]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[99] -= qdot; - wdot[101] += qdot; + wdot[20] += qdot; + wdot[84] += qdot; + wdot[88] -= qdot; } { - // reaction 925: ACC6H9-D + H2O => ACC6H10 + OH - const amrex::Real k_f = - 549.1 * exp((1.39) * logT - (16334.4129720212) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[101]); + // reaction 867: CC5H9-B + CH3 => BC6H12 + const amrex::Real k_f = 10000000; + const amrex::Real qf = k_f * (sc[20] * sc[84]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[99] += qdot; - wdot[101] -= qdot; + wdot[20] -= qdot; + wdot[84] -= qdot; + wdot[88] += qdot; } { - // reaction 926: ACC6H10 + HO2 => ACC6H9-A + H2O2 - const amrex::Real k_f = - 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[99]); + // reaction 868: C5H10-2 + O => C3H6 + CH3CHO + const amrex::Real k_f = 10000; + const amrex::Real qf = k_f * (sc[2] * sc[90]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[99] -= qdot; - wdot[100] += qdot; + wdot[2] -= qdot; + wdot[28] += qdot; + wdot[41] += qdot; + wdot[90] -= qdot; } { - // reaction 927: ACC6H9-A + H2O2 => ACC6H10 + HO2 - const amrex::Real k_f = - 10.07 * exp((1.66) * logT - (7653.92548688979) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[100]); + // reaction 869: C3H6 + CH3CHO => C5H10-2 + O + const amrex::Real k_f = 1000000 * exp(-(40760.5499301823) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[41]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[99] += qdot; - wdot[100] -= qdot; + wdot[2] += qdot; + wdot[28] -= qdot; + wdot[41] -= qdot; + wdot[90] += qdot; } { - // reaction 928: ACC6H10 + HO2 => ACC6H9-D + H2O2 + // reaction 870: IC4H7-I1 => C3H4-P + CH3 const amrex::Real k_f = - 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[99]); + 2103000000000 * exp((0.08) * logT - (15071.3391408514) * invT); + const amrex::Real qf = k_f * (sc[91]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[99] -= qdot; - wdot[101] += qdot; + wdot[20] += qdot; + wdot[45] += qdot; + wdot[91] -= qdot; } { - // reaction 929: ACC6H9-D + H2O2 => ACC6H10 + HO2 - const amrex::Real k_f = - 10.07 * exp((1.66) * logT - (7653.92548688979) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[101]); + // reaction 871: C3H4-P + CH3 => IC4H7-I1 + const amrex::Real k_f = 100000 * exp(-(4629.59332540342) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[45]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[7] -= qdot; - wdot[99] += qdot; - wdot[101] -= qdot; + wdot[20] -= qdot; + wdot[45] -= qdot; + wdot[91] += qdot; } { - // reaction 930: ACC6H10 + CH3O2 => ACC6H9-A + CH3O2H + // reaction 872: YC7H15 => IC3H7 + IC4H8 const amrex::Real k_f = - 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[99]); + 2.22e+20 * exp((-2.06) * logT - (16339.4451386792) * invT); + const amrex::Real qf = k_f * (sc[92]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[99] -= qdot; - wdot[100] += qdot; + wdot[40] += qdot; + wdot[58] += qdot; + wdot[92] -= qdot; } { - // reaction 931: ACC6H9-A + CH3O2H => ACC6H10 + CH3O2 - const amrex::Real k_f = - 41.39 * exp((1.49) * logT - (7291.60948751039) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[100]); + // reaction 873: IC3H7 + IC4H8 => YC7H15 + const amrex::Real k_f = 50000 * exp(-(4629.59332540342) * invT); + const amrex::Real qf = k_f * (sc[40] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[99] += qdot; - wdot[100] -= qdot; + wdot[40] -= qdot; + wdot[58] -= qdot; + wdot[92] += qdot; } { - // reaction 932: ACC6H10 + CH3O2 => ACC6H9-D + CH3O2H + // reaction 874: YC7H15 => H + XC7H14 const amrex::Real k_f = - 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[99]); + 14370000000000 * exp((0.23) * logT - (18966.2361341799) * invT); + const amrex::Real qf = k_f * (sc[92]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[99] -= qdot; - wdot[101] += qdot; + wdot[0] += qdot; + wdot[92] -= qdot; + wdot[93] += qdot; } { - // reaction 933: ACC6H9-D + CH3O2H => ACC6H10 + CH3O2 + // reaction 875: H + XC7H14 => YC7H15 + const amrex::Real k_f = 26000000 * exp(-(603.859998965664) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[93]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[92] += qdot; + wdot[93] -= qdot; + } + + { + // reaction 876: YC7H15 => H + YC7H14 const amrex::Real k_f = - 41.39 * exp((1.49) * logT - (7291.60948751039) * invT); - const amrex::Real qf = k_f * (sc[17] * sc[101]); + 30930000000000 * exp((0.049) * logT - (18312.0544686337) * invT); + const amrex::Real qf = k_f * (sc[92]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] -= qdot; - wdot[18] += qdot; - wdot[99] += qdot; - wdot[101] -= qdot; + wdot[0] += qdot; + wdot[92] -= qdot; + wdot[94] += qdot; + } + + { + // reaction 877: H + YC7H14 => YC7H15 + const amrex::Real k_f = 26000000 * exp(-(1258.0416645118) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[94]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[0] -= qdot; + wdot[92] += qdot; + wdot[94] -= qdot; + } + + { + // reaction 878: O2 + YC7H15 => HO2 + XC7H14 + const amrex::Real k_f = 6e-35 * exp(-(2526.14766233969) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[92]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[92] -= qdot; + wdot[93] += qdot; + } + + { + // reaction 879: HO2 + XC7H14 => O2 + YC7H15 + const amrex::Real k_f = 2e-35 * exp(-(8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[93]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[92] += qdot; + wdot[93] -= qdot; + } + + { + // reaction 880: O2 + YC7H15 => HO2 + YC7H14 + const amrex::Real k_f = 3e-35 * exp(-(1509.64999741416) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[92]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[92] -= qdot; + wdot[94] += qdot; + } + + { + // reaction 881: HO2 + YC7H14 => O2 + YC7H15 + const amrex::Real k_f = 2e-35 * exp(-(8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[94]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[92] += qdot; + wdot[94] -= qdot; } { - // reaction 934: ACC6H9-A => C3H4-A + C3H5-S + // reaction 882: XC7H14 => IC3H7 + IC4H7 const amrex::Real k_f = - 1.194e+24 * exp((-2.85) * logT - (37394.0304359487) * invT); - const amrex::Real qf = k_f * (sc[100]); + 2.211e+24 * exp((-2.392) * logT - (37575.1884356384) * invT); + const amrex::Real qf = k_f * (sc[93]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[43] += qdot; - wdot[46] += qdot; - wdot[100] -= qdot; + wdot[40] += qdot; + wdot[59] += qdot; + wdot[93] -= qdot; } { - // reaction 935: C3H4-A + C3H5-S => ACC6H9-A - const amrex::Real k_f = 100000 * exp(-(4629.59332540342) * invT); - const amrex::Real qf = k_f * (sc[43] * sc[46]); + // reaction 883: IC3H7 + IC4H7 => XC7H14 + const amrex::Real k_f = 128000000 * exp((-0.35) * logT); + const amrex::Real qf = k_f * (sc[40] * sc[59]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[43] -= qdot; - wdot[46] -= qdot; - wdot[100] += qdot; + wdot[40] -= qdot; + wdot[59] -= qdot; + wdot[93] += qdot; } { - // reaction 936: ACC6H9-D + HO2 => C2H3 + IC3H5CHO + OH - const amrex::Real k_f = 8910000; - const amrex::Real qf = k_f * (sc[6] * sc[101]); + // reaction 884: OH + XC7H14 => CH3COCH3 + IC4H9 + const amrex::Real k_f = 20000 * exp(-(-2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[93]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[26] += qdot; - wdot[72] += qdot; - wdot[101] -= qdot; + wdot[4] -= qdot; + wdot[35] += qdot; + wdot[56] += qdot; + wdot[93] -= qdot; } { - // reaction 937: NEOC5H11 => CH3 + IC4H8 - const amrex::Real k_f = - 8.466e+17 * exp((-1.111) * logT - (16570.9248049494) * invT); - const amrex::Real qf = k_f * (sc[102]); + // reaction 885: OH + YC7H14 => CH3COCH3 + IC4H9 + const amrex::Real k_f = 20000 * exp(-(-2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[94]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[58] += qdot; - wdot[102] -= qdot; + wdot[4] -= qdot; + wdot[35] += qdot; + wdot[56] += qdot; + wdot[94] -= qdot; } { - // reaction 938: CH3 + IC4H8 => NEOC5H11 - const amrex::Real k_f = - 0.0013 * exp((2.48) * logT - (4287.40599265621) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[58]); + // reaction 886: O + XC7H14 => CC6H12 + CH2O + const amrex::Real k_f = 20000 * exp(-(-528.377499094956) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[93]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[58] -= qdot; - wdot[102] += qdot; + wdot[2] -= qdot; + wdot[10] += qdot; + wdot[89] += qdot; + wdot[93] -= qdot; } { - // reaction 939: NEOC5H11O2 => NEOC5H11 + O2 - const amrex::Real k_f = - 9.747e+20 * exp((-2.437) * logT - (17376.071470237) * invT); - const amrex::Real qf = k_f * (sc[103]); + // reaction 887: O + YC7H14 => CH3COCH3 + IC4H8 + const amrex::Real k_f = 20000 * exp(-(-528.377499094956) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[94]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[102] += qdot; - wdot[103] -= qdot; + wdot[2] -= qdot; + wdot[35] += qdot; + wdot[58] += qdot; + wdot[94] -= qdot; } { - // reaction 940: NEOC5H11 + O2 => NEOC5H11O2 - const amrex::Real k_f = 199000000000 * exp((-2.1) * logT); - const amrex::Real qf = k_f * (sc[3] * sc[102]); + // reaction 888: H + XC7H14 => H2 + XC7H13-Z + const amrex::Real k_f = + 0.3376 * exp((2.36) * logT - (104.165849821577) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[93]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[102] -= qdot; - wdot[103] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[93] -= qdot; + wdot[95] += qdot; } { - // reaction 941: NEOC5H11O2 => NEOC5H10OOH - const amrex::Real k_f = 112500000000 * exp(-(12278.4866456352) * invT); - const amrex::Real qf = k_f * (sc[103]); + // reaction 889: H2 + XC7H13-Z => H + XC7H14 + const amrex::Real k_f = + 4.418 * exp((2.1) * logT - (10250.5234824421) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[95]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[103] -= qdot; - wdot[104] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[93] += qdot; + wdot[95] -= qdot; } { - // reaction 942: NEOC5H10OOH => NEOC5H11O2 + // reaction 890: OH + XC7H14 => H2O + XC7H13-Z const amrex::Real k_f = - 91440000000 * exp((-0.509) * logT - (4503.78915895224) * invT); - const amrex::Real qf = k_f * (sc[104]); + 0.02764 * exp((2.64) * logT - (-965.672781679257) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[93]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[103] += qdot; - wdot[104] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[93] -= qdot; + wdot[95] += qdot; } { - // reaction 943: NEOC5H10OOH => CH2O + IC4H8 + OH + // reaction 891: H2O + XC7H13-Z => OH + XC7H14 const amrex::Real k_f = - 3.011e+17 * exp((-1.17) * logT - (15071.3391408514) * invT); - const amrex::Real qf = k_f * (sc[104]); + 1.566 * exp((2.38) * logT - (16807.4366378776) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[95]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[10] += qdot; - wdot[58] += qdot; - wdot[104] -= qdot; + wdot[5] -= qdot; + wdot[93] += qdot; + wdot[95] -= qdot; } { - // reaction 944: NEOC5H10OOH => CH3 + IC4H7OOH + // reaction 892: CH3 + XC7H14 => CH4 + XC7H13-Z const amrex::Real k_f = - 9.027e+21 * exp((-2.341) * logT - (16520.6031383689) * invT); - const amrex::Real qf = k_f * (sc[104]); + 3.69e-06 * exp((3.31) * logT - (2013.87309655049) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[93]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[76] += qdot; - wdot[104] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[93] -= qdot; + wdot[95] += qdot; } { - // reaction 945: CH3 + IC4H7OOH => NEOC5H10OOH - const amrex::Real k_f = 125000 * exp(-(5082.48832462767) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[76]); + // reaction 893: CH4 + XC7H13-Z => CH3 + XC7H14 + const amrex::Real k_f = + 0.001262 * exp((3.05) * logT - (12399.2586454283) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[95]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[76] -= qdot; - wdot[104] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[93] += qdot; + wdot[95] -= qdot; } { - // reaction 946: HO2 + TC4H9CHO => H2O2 + TC4H9CO - const amrex::Real k_f = 1000000 * exp(-(5998.34265639226) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[105]); + // reaction 894: HO2 + XC7H14 => H2O2 + XC7H13-Z + const amrex::Real k_f = + 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[93]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[6] -= qdot; wdot[7] += qdot; - wdot[105] -= qdot; - wdot[106] += qdot; + wdot[93] -= qdot; + wdot[95] += qdot; } { - // reaction 947: H2O2 + TC4H9CO => HO2 + TC4H9CHO + // reaction 895: H2O2 + XC7H13-Z => HO2 + XC7H14 const amrex::Real k_f = - 3852000 * exp((-0.33) * logT - (6038.59998965664) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[106]); + 1.621 * exp((1.96) * logT - (7236.25565427187) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[95]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[6] += qdot; wdot[7] -= qdot; - wdot[105] += qdot; - wdot[106] -= qdot; + wdot[93] += qdot; + wdot[95] -= qdot; } { - // reaction 948: CH3 + TC4H9CHO => CH4 + TC4H9CO - const amrex::Real k_f = 3980000 * exp(-(4377.98499250106) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[105]); + // reaction 896: CH3O2 + XC7H14 => CH3O2H + XC7H13-Z + const amrex::Real k_f = + 0.00482 * exp((2.55) * logT - (5298.8714909237) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[93]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[105] -= qdot; - wdot[106] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[93] -= qdot; + wdot[95] += qdot; } { - // reaction 949: CH4 + TC4H9CO => CH3 + TC4H9CHO - const amrex::Real k_f = 15580000 * exp(-(12867.2501446267) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[106]); + // reaction 897: CH3O2H + XC7H13-Z => CH3O2 + XC7H14 + const amrex::Real k_f = + 3.376 * exp((1.79) * logT - (5716.54132354162) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[95]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[105] += qdot; - wdot[106] -= qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[93] += qdot; + wdot[95] -= qdot; } { - // reaction 950: O + TC4H9CHO => OH + TC4H9CO - const amrex::Real k_f = 7180000 * exp(-(698.967948802756) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[105]); + // reaction 898: H + YC7H14 => H2 + XC7H13-Z + const amrex::Real k_f = + 0.346 * exp((2.5) * logT - (1254.01593118536) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[94]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[105] -= qdot; - wdot[106] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[94] -= qdot; + wdot[95] += qdot; } { - // reaction 951: OH + TC4H9CO => O + TC4H9CHO - const amrex::Real k_f = 472600 * exp(-(7890.437319818) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[106]); + // reaction 899: H2 + XC7H13-Z => H + YC7H14 + const amrex::Real k_f = + 9.749 * exp((2.06) * logT - (10089.4941493846) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[95]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[105] += qdot; - wdot[106] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[94] += qdot; + wdot[95] -= qdot; } { - // reaction 952: O2 + TC4H9CHO => HO2 + TC4H9CO - const amrex::Real k_f = 40000000 * exp(-(18920.9466342575) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[105]); + // reaction 900: H + YC7H14 => H2 + YC7H13-Y2 + const amrex::Real k_f = 2.65 * exp((2.2) * logT); + const amrex::Real qf = k_f * (sc[0] * sc[94]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[105] -= qdot; - wdot[106] += qdot; + wdot[0] -= qdot; + wdot[1] += qdot; + wdot[94] -= qdot; + wdot[96] += qdot; } { - // reaction 953: HO2 + TC4H9CO => O2 + TC4H9CHO + // reaction 901: H2 + YC7H13-Y2 => H + YC7H14 const amrex::Real k_f = - 108900 * exp((0.32) * logT - (-1757.23259699008) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[106]); + 18.36 * exp((2.14) * logT - (11216.6994807872) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[96]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[105] += qdot; - wdot[106] -= qdot; + wdot[0] += qdot; + wdot[1] -= qdot; + wdot[94] += qdot; + wdot[96] -= qdot; } { - // reaction 954: OH + TC4H9CHO => H2O + TC4H9CO - const amrex::Real k_f = - 26900 * exp((0.76) * logT - (-171.093666373605) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[105]); + // reaction 902: OH + YC7H14 => H2O + XC7H13-Z + const amrex::Real k_f = 6.24 * exp((2) * logT - (-149.958566409806) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[94]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] -= qdot; wdot[5] += qdot; - wdot[105] -= qdot; - wdot[106] += qdot; + wdot[94] -= qdot; + wdot[95] += qdot; } { - // reaction 955: H2O + TC4H9CO => OH + TC4H9CHO + // reaction 903: H2O + XC7H13-Z => OH + YC7H14 const amrex::Real k_f = - 17460 * exp((0.76) * logT - (15700.3599731073) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[106]); + 761.3 * exp((1.56) * logT - (16314.284305389) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[95]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; wdot[5] -= qdot; - wdot[105] += qdot; - wdot[106] -= qdot; + wdot[94] += qdot; + wdot[95] -= qdot; } { - // reaction 956: TC4H9CO => CO + TC4H9 + // reaction 904: OH + YC7H14 => H2O + YC7H13-Y2 const amrex::Real k_f = - 2.517e+23 * exp((-2.881) * logT - (6788.39282170567) * invT); - const amrex::Real qf = k_f * (sc[106]); + 0.000614 * exp((3.2) * logT - (-1761.25833031652) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[94]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] += qdot; - wdot[57] += qdot; - wdot[106] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[94] -= qdot; + wdot[96] += qdot; } { - // reaction 957: CO + TC4H9 => TC4H9CO - const amrex::Real k_f = 150000 * exp(-(2420.4721625207) * invT); - const amrex::Real qf = k_f * (sc[8] * sc[57]); + // reaction 905: H2O + YC7H13-Y2 => OH + YC7H14 + const amrex::Real k_f = + 0.01842 * exp((3.14) * logT - (17079.1736374122) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[96]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[8] -= qdot; - wdot[57] -= qdot; - wdot[106] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[94] += qdot; + wdot[96] -= qdot; } { - // reaction 958: IC8H18 => AC8H17 + H + // reaction 906: XC7H13-Z => ACC6H10 + CH3 const amrex::Real k_f = - 5.748e+17 * exp((-0.36) * logT - (50925.5265794376) * invT); - const amrex::Real qf = k_f * (sc[107]); + 2.837e+16 * exp((-0.83) * logT - (20747.6231311286) * invT); + const amrex::Real qf = k_f * (sc[95]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[107] -= qdot; - wdot[108] += qdot; + wdot[20] += qdot; + wdot[95] -= qdot; + wdot[99] += qdot; } { - // reaction 959: AC8H17 + H => IC8H18 - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[0] * sc[108]); + // reaction 907: ACC6H10 + CH3 => XC7H13-Z + const amrex::Real k_f = 100000 * exp(-(5334.09665753003) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[99]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[107] += qdot; - wdot[108] -= qdot; + wdot[20] -= qdot; + wdot[95] += qdot; + wdot[99] -= qdot; } { - // reaction 960: IC8H18 => BC8H17 + H + // reaction 908: HO2 + YC7H13-Y2 => OH + YC7H13O-Y2 + const amrex::Real k_f = 9640000; + const amrex::Real qf = k_f * (sc[6] * sc[96]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[96] -= qdot; + wdot[97] += qdot; + } + + { + // reaction 909: OH + YC7H13O-Y2 => HO2 + YC7H13-Y2 const amrex::Real k_f = - 3.299e+18 * exp((-0.721) * logT - (49682.5814149) * invT); - const amrex::Real qf = k_f * (sc[107]); + 2111000000 * exp((-0.97) * logT - (8554.68331868023) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[97]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[107] -= qdot; - wdot[109] += qdot; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[96] += qdot; + wdot[97] -= qdot; } { - // reaction 961: BC8H17 + H => IC8H18 - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[0] * sc[109]); + // reaction 910: CH3O2 + YC7H13-Y2 => CH3O + YC7H13O-Y2 + const amrex::Real k_f = 9640000; + const amrex::Real qf = k_f * (sc[18] * sc[96]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[107] += qdot; - wdot[109] -= qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + wdot[96] -= qdot; + wdot[97] += qdot; } { - // reaction 962: IC8H18 => CC8H17 + H + // reaction 911: CH3O + YC7H13O-Y2 => CH3O2 + YC7H13-Y2 const amrex::Real k_f = - 1.146e+19 * exp((-0.941) * logT - (48021.9664177444) * invT); - const amrex::Real qf = k_f * (sc[107]); + 206200000000 * exp((-1.55) * logT - (10949.9946479107) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[97]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[107] -= qdot; - wdot[110] += qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + wdot[96] += qdot; + wdot[97] -= qdot; } { - // reaction 963: CC8H17 + H => IC8H18 - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[0] * sc[110]); + // reaction 912: C2H5O2 + YC7H13-Y2 => C2H5O + YC7H13O-Y2 + const amrex::Real k_f = 9640000; + const amrex::Real qf = k_f * (sc[33] * sc[96]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[107] += qdot; - wdot[110] -= qdot; + wdot[32] += qdot; + wdot[33] -= qdot; + wdot[96] -= qdot; + wdot[97] += qdot; } { - // reaction 964: IC8H18 => DC8H17 + H + // reaction 913: C2H5O + YC7H13O-Y2 => C2H5O2 + YC7H13-Y2 const amrex::Real k_f = - 1.919e+17 * exp((-0.36) * logT - (50522.9532467939) * invT); - const amrex::Real qf = k_f * (sc[107]); + 135000000 * exp((-0.62) * logT - (9868.07881643055) * invT); + const amrex::Real qf = k_f * (sc[32] * sc[97]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[107] -= qdot; - wdot[111] += qdot; + wdot[32] -= qdot; + wdot[33] += qdot; + wdot[96] += qdot; + wdot[97] -= qdot; } { - // reaction 965: DC8H17 + H => IC8H18 - const amrex::Real k_f = 100000000; - const amrex::Real qf = k_f * (sc[0] * sc[111]); + // reaction 914: YC7H13O-Y2 => CH3COCH3 + IC4H7-I1 + const amrex::Real k_f = + 1.31e+18 * exp((-1.3) * logT - (14804.6343079749) * invT); + const amrex::Real qf = k_f * (sc[97]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[107] += qdot; - wdot[111] -= qdot; + wdot[35] += qdot; + wdot[91] += qdot; + wdot[97] -= qdot; } { - // reaction 966: IC8H18 => CH3 + YC7H15 + // reaction 915: CH3COCH3 + IC4H7-I1 => YC7H13O-Y2 + const amrex::Real k_f = 100000 * exp(-(5988.27832307616) * invT); + const amrex::Real qf = k_f * (sc[35] * sc[91]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[35] -= qdot; + wdot[91] -= qdot; + wdot[97] += qdot; + } + + { + // reaction 916: YC7H15O2 => O2 + YC7H15 const amrex::Real k_f = - 1.635e+27 * exp((-2.794) * logT - (42234.9747609901) * invT); - const amrex::Real qf = k_f * (sc[107]); + 3.408e+23 * exp((-2.448) * logT - (18724.6921345936) * invT); + const amrex::Real qf = k_f * (sc[98]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; + wdot[3] += qdot; wdot[92] += qdot; - wdot[107] -= qdot; + wdot[98] -= qdot; } { - // reaction 967: CH3 + YC7H15 => IC8H18 - const amrex::Real k_f = 16300000 * exp(-(-299.917132819613) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[92]); + // reaction 917: O2 + YC7H15 => YC7H15O2 + const amrex::Real k_f = 3000000; + const amrex::Real qf = k_f * (sc[3] * sc[92]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; + wdot[3] -= qdot; wdot[92] -= qdot; - wdot[107] += qdot; + wdot[98] += qdot; } { - // reaction 968: IC8H18 => IC4H9 + TC4H9 + // reaction 918: YC7H15O2 => HO2 + XC7H14 const amrex::Real k_f = - 7.828e+29 * exp((-3.925) * logT - (42345.6824274672) * invT); - const amrex::Real qf = k_f * (sc[107]); + 1.015e+43 * exp((-9.41) * logT - (20878.4594642378) * invT); + const amrex::Real qf = k_f * (sc[98]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[56] += qdot; - wdot[57] += qdot; - wdot[107] -= qdot; + wdot[6] += qdot; + wdot[93] += qdot; + wdot[98] -= qdot; } { - // reaction 969: IC4H9 + TC4H9 => IC8H18 - const amrex::Real k_f = 359000000 * exp((-0.75) * logT); - const amrex::Real qf = k_f * (sc[56] * sc[57]); + // reaction 919: HO2 + XC7H14 => YC7H15O2 + const amrex::Real k_f = + 3.387e+26 * exp((-7.264) * logT - (8383.58965230663) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[93]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[56] -= qdot; - wdot[57] -= qdot; - wdot[107] += qdot; + wdot[6] -= qdot; + wdot[93] -= qdot; + wdot[98] += qdot; } { - // reaction 970: IC8H18 => IC3H7 + NEOC5H11 + // reaction 920: YC7H15O2 => HO2 + YC7H14 const amrex::Real k_f = - 2.455e+23 * exp((-2.013) * logT - (41968.2699281136) * invT); - const amrex::Real qf = k_f * (sc[107]); + 5.044e+38 * exp((-8.11) * logT - (20375.2427984331) * invT); + const amrex::Real qf = k_f * (sc[98]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[40] += qdot; - wdot[102] += qdot; - wdot[107] -= qdot; + wdot[6] += qdot; + wdot[94] += qdot; + wdot[98] -= qdot; + } + + { + // reaction 921: HO2 + YC7H14 => YC7H15O2 + const amrex::Real k_f = + 7.817e+21 * exp((-5.783) * logT - (9188.73631759418) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[94]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[94] -= qdot; + wdot[98] += qdot; } { - // reaction 971: IC3H7 + NEOC5H11 => IC8H18 - const amrex::Real k_f = 359000000 * exp((-0.75) * logT); - const amrex::Real qf = k_f * (sc[40] * sc[102]); + // reaction 922: ACC6H10 + OH => ACC6H9-A + H2O + const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[99]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[40] -= qdot; - wdot[102] -= qdot; - wdot[107] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[99] -= qdot; + wdot[100] += qdot; } { - // reaction 972: H + IC8H18 => AC8H17 + H2 + // reaction 923: ACC6H9-A + H2O => ACC6H10 + OH const amrex::Real k_f = - 0.7341 * exp((2.768) * logT - (4099.70617631105) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[107]); + 549.1 * exp((1.39) * logT - (16334.4129720212) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[100]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[107] -= qdot; - wdot[108] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[99] += qdot; + wdot[100] -= qdot; } { - // reaction 973: AC8H17 + H2 => H + IC8H18 - const amrex::Real k_f = - 5.1e-05 * exp((3.404) * logT - (5273.71065763346) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[108]); + // reaction 924: ACC6H10 + OH => ACC6H9-D + H2O + const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[99]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[107] += qdot; - wdot[108] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[99] -= qdot; + wdot[101] += qdot; } { - // reaction 974: H + IC8H18 => BC8H17 + H2 + // reaction 925: ACC6H9-D + H2O => ACC6H10 + OH const amrex::Real k_f = - 0.5736 * exp((2.491) * logT - (2075.26552977866) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[107]); + 549.1 * exp((1.39) * logT - (16334.4129720212) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[101]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[107] -= qdot; - wdot[109] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[99] += qdot; + wdot[101] -= qdot; } { - // reaction 975: BC8H17 + H2 => H + IC8H18 + // reaction 926: ACC6H10 + HO2 => ACC6H9-A + H2O2 const amrex::Real k_f = - 6.942e-06 * exp((3.488) * logT - (4505.80202561546) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[109]); + 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[99]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[107] += qdot; - wdot[109] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[99] -= qdot; + wdot[100] += qdot; } { - // reaction 976: H + IC8H18 => CC8H17 + H2 + // reaction 927: ACC6H9-A + H2O2 => ACC6H10 + HO2 const amrex::Real k_f = - 0.602 * exp((2.4) * logT - (1299.80864777359) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[107]); + 10.07 * exp((1.66) * logT - (7653.92548688979) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[100]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[107] -= qdot; - wdot[110] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[99] += qdot; + wdot[100] -= qdot; } { - // reaction 977: CC8H17 + H2 => H + IC8H18 + // reaction 928: ACC6H10 + HO2 => ACC6H9-D + H2O2 const amrex::Real k_f = - 2.097e-06 * exp((3.617) * logT - (5389.45049076855) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[110]); + 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[99]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[107] += qdot; - wdot[110] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[99] -= qdot; + wdot[101] += qdot; } { - // reaction 978: H + IC8H18 => DC8H17 + H2 + // reaction 929: ACC6H9-D + H2O2 => ACC6H10 + HO2 const amrex::Real k_f = - 0.188 * exp((2.75) * logT - (3160.20066125364) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[107]); + 10.07 * exp((1.66) * logT - (7653.92548688979) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[101]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[1] += qdot; - wdot[107] -= qdot; - wdot[111] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[99] += qdot; + wdot[101] -= qdot; } { - // reaction 979: DC8H17 + H2 => H + IC8H18 + // reaction 930: ACC6H10 + CH3O2 => ACC6H9-A + CH3O2H const amrex::Real k_f = - 3.911e-05 * exp((3.386) * logT - (4738.79134188304) * invT); - const amrex::Real qf = k_f * (sc[1] * sc[111]); + 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[99]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[1] -= qdot; - wdot[107] += qdot; - wdot[111] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[99] -= qdot; + wdot[100] += qdot; } { - // reaction 980: IC8H18 + O => AC8H17 + OH + // reaction 931: ACC6H9-A + CH3O2H => ACC6H10 + CH3O2 const amrex::Real k_f = - 0.00855 * exp((3.05) * logT - (1571.54564730814) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[107]); + 41.39 * exp((1.49) * logT - (7291.60948751039) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[100]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[107] -= qdot; - wdot[108] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[99] += qdot; + wdot[100] -= qdot; } { - // reaction 981: AC8H17 + OH => IC8H18 + O + // reaction 932: ACC6H10 + CH3O2 => ACC6H9-D + CH3O2H const amrex::Real k_f = - 3.118e-07 * exp((3.666) * logT - (2037.02106317751) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[108]); + 0.00964 * exp((2.6) * logT - (6999.74382134365) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[99]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[107] += qdot; - wdot[108] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[99] -= qdot; + wdot[101] += qdot; } { - // reaction 982: IC8H18 + O => BC8H17 + OH + // reaction 933: ACC6H9-D + CH3O2H => ACC6H10 + CH3O2 const amrex::Real k_f = - 0.0477 * exp((2.71) * logT - (1059.77429818474) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[107]); + 41.39 * exp((1.49) * logT - (7291.60948751039) * invT); + const amrex::Real qf = k_f * (sc[17] * sc[101]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[107] -= qdot; - wdot[109] += qdot; + wdot[17] -= qdot; + wdot[18] += qdot; + wdot[99] += qdot; + wdot[101] -= qdot; } { - // reaction 983: BC8H17 + OH => IC8H18 + O + // reaction 934: ACC6H9-A => C3H4-A + C3H5-S const amrex::Real k_f = - 3.03e-07 * exp((3.687) * logT - (2779.76886190527) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[109]); + 1.194e+24 * exp((-2.85) * logT - (37394.0304359487) * invT); + const amrex::Real qf = k_f * (sc[100]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[107] += qdot; - wdot[109] -= qdot; + wdot[43] += qdot; + wdot[46] += qdot; + wdot[100] -= qdot; } { - // reaction 984: IC8H18 + O => CC8H17 + OH - const amrex::Real k_f = - 0.383 * exp((2.41) * logT - (573.66699901738) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[107]); + // reaction 935: C3H4-A + C3H5-S => ACC6H9-A + const amrex::Real k_f = 100000 * exp(-(4629.59332540342) * invT); + const amrex::Real qf = k_f * (sc[43] * sc[46]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[107] -= qdot; - wdot[110] += qdot; + wdot[43] -= qdot; + wdot[46] -= qdot; + wdot[100] += qdot; } { - // reaction 985: CC8H17 + OH => IC8H18 + O - const amrex::Real k_f = - 7.003e-07 * exp((3.607) * logT - (3954.27655989349) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[110]); + // reaction 936: ACC6H9-D + HO2 => C2H3 + IC3H5CHO + OH + const amrex::Real k_f = 8910000; + const amrex::Real qf = k_f * (sc[6] * sc[101]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[107] += qdot; - wdot[110] -= qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[26] += qdot; + wdot[72] += qdot; + wdot[101] -= qdot; } { - // reaction 986: IC8H18 + O => DC8H17 + OH + // reaction 937: NEOC5H11 => CH3 + IC4H8 const amrex::Real k_f = - 0.2853 * exp((2.5) * logT - (1834.2247468582) * invT); - const amrex::Real qf = k_f * (sc[2] * sc[107]); + 8.466e+17 * exp((-1.111) * logT - (16570.9248049494) * invT); + const amrex::Real qf = k_f * (sc[102]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[4] += qdot; - wdot[107] -= qdot; - wdot[111] += qdot; + wdot[20] += qdot; + wdot[58] += qdot; + wdot[102] -= qdot; } { - // reaction 987: DC8H17 + OH => IC8H18 + O + // reaction 938: CH3 + IC4H8 => NEOC5H11 const amrex::Real k_f = - 3.116e-05 * exp((3.116) * logT - (2702.27349537134) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[111]); + 0.0013 * exp((2.48) * logT - (4287.40599265621) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[2] += qdot; - wdot[4] -= qdot; - wdot[107] += qdot; - wdot[111] -= qdot; + wdot[20] -= qdot; + wdot[58] -= qdot; + wdot[102] += qdot; } { - // reaction 988: IC8H18 + OH <=> AC8H17 + H2O + // reaction 939: NEOC5H11O2 => NEOC5H11 + O2 const amrex::Real k_f = - 26.3 * exp((1.8) * logT - (720.103048766554) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[107]); - const amrex::Real qr = k_f * - exp(-(g_RT[4] - g_RT[5] + g_RT[107] - g_RT[108])) * - (sc[5] * sc[108]); + 9.747e+20 * exp((-2.437) * logT - (17376.071470237) * invT); + const amrex::Real qf = k_f * (sc[103]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[107] -= qdot; - wdot[108] += qdot; + wdot[3] += qdot; + wdot[102] += qdot; + wdot[103] -= qdot; } { - // reaction 989: IC8H18 + OH => BC8H17 + H2O - const amrex::Real k_f = 0.9 * exp((2) * logT - (-570.144482356747) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[107]); + // reaction 940: NEOC5H11 + O2 => NEOC5H11O2 + const amrex::Real k_f = 199000000000 * exp((-2.1) * logT); + const amrex::Real qf = k_f * (sc[3] * sc[102]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[107] -= qdot; - wdot[109] += qdot; + wdot[3] -= qdot; + wdot[102] -= qdot; + wdot[103] += qdot; } { - // reaction 990: BC8H17 + H2O => IC8H18 + OH - const amrex::Real k_f = - 0.0001159 * exp((2.891) * logT - (9354.79781730974) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[109]); + // reaction 941: NEOC5H11O2 => NEOC5H10OOH + const amrex::Real k_f = 112500000000 * exp(-(12278.4866456352) * invT); + const amrex::Real qf = k_f * (sc[103]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[107] += qdot; - wdot[109] -= qdot; + wdot[103] -= qdot; + wdot[104] += qdot; } { - // reaction 991: IC8H18 + OH => CC8H17 + H2O + // reaction 942: NEOC5H10OOH => NEOC5H11O2 const amrex::Real k_f = - 1.7 * exp((1.9) * logT - (-729.664165416844) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[107]); + 91440000000 * exp((-0.509) * logT - (4503.78915895224) * invT); + const amrex::Real qf = k_f * (sc[104]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[107] -= qdot; - wdot[110] += qdot; + wdot[103] += qdot; + wdot[104] -= qdot; } { - // reaction 992: CC8H17 + H2O => IC8H18 + OH + // reaction 943: NEOC5H10OOH => CH2O + IC4H8 + OH const amrex::Real k_f = - 6.301e-05 * exp((3.011) * logT - (10854.3834814078) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[110]); + 3.011e+17 * exp((-1.17) * logT - (15071.3391408514) * invT); + const amrex::Real qf = k_f * (sc[104]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[107] += qdot; - wdot[110] -= qdot; + wdot[10] += qdot; + wdot[58] += qdot; + wdot[104] -= qdot; } { - // reaction 993: IC8H18 + OH => DC8H17 + H2O + // reaction 944: NEOC5H10OOH => CH3 + IC4H7OOH const amrex::Real k_f = - 17.8 * exp((1.8) * logT - (720.103048766554) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[107]); + 9.027e+21 * exp((-2.341) * logT - (16520.6031383689) * invT); + const amrex::Real qf = k_f * (sc[104]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[107] -= qdot; - wdot[111] += qdot; + wdot[20] += qdot; + wdot[76] += qdot; + wdot[104] -= qdot; } { - // reaction 994: DC8H17 + H2O => IC8H18 + OH - const amrex::Real k_f = - 0.0394 * exp((2.33) * logT - (9792.59631655985) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[111]); + // reaction 945: CH3 + IC4H7OOH => NEOC5H10OOH + const amrex::Real k_f = 125000 * exp(-(5082.48832462767) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[76]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[5] -= qdot; - wdot[107] += qdot; - wdot[111] -= qdot; + wdot[20] -= qdot; + wdot[76] -= qdot; + wdot[104] += qdot; } { - // reaction 995: CH3 + IC8H18 => AC8H17 + CH4 - const amrex::Real k_f = - 4.257e-20 * exp((8.06) * logT - (2090.36202975281) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[107]); + // reaction 946: HO2 + TC4H9CHO => H2O2 + TC4H9CO + const amrex::Real k_f = 1000000 * exp(-(5998.34265639226) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[105]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[107] -= qdot; - wdot[108] += qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[105] -= qdot; + wdot[106] += qdot; } { - // reaction 996: AC8H17 + CH4 => CH3 + IC8H18 + // reaction 947: H2O2 + TC4H9CO => HO2 + TC4H9CHO const amrex::Real k_f = - 2.699e-21 * exp((8.25) * logT - (4041.3330430777) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[108]); + 3852000 * exp((-0.33) * logT - (6038.59998965664) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[106]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[107] += qdot; - wdot[108] -= qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[105] += qdot; + wdot[106] -= qdot; } { - // reaction 997: CH3 + IC8H18 => BC8H17 + CH4 - const amrex::Real k_f = - 0.02705 * exp((2.26) * logT - (3666.93984371899) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[107]); + // reaction 948: CH3 + TC4H9CHO => CH4 + TC4H9CO + const amrex::Real k_f = 3980000 * exp(-(4377.98499250106) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[105]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] += qdot; wdot[20] -= qdot; - wdot[107] -= qdot; - wdot[109] += qdot; + wdot[105] -= qdot; + wdot[106] += qdot; } { - // reaction 998: BC8H17 + CH4 => CH3 + IC8H18 - const amrex::Real k_f = - 0.0002988 * exp((2.811) * logT - (6873.93965489247) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[109]); + // reaction 949: CH4 + TC4H9CO => CH3 + TC4H9CHO + const amrex::Real k_f = 15580000 * exp(-(12867.2501446267) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[106]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[19] -= qdot; wdot[20] += qdot; - wdot[107] += qdot; - wdot[109] -= qdot; + wdot[105] += qdot; + wdot[106] -= qdot; } { - // reaction 999: CH3 + IC8H18 => CC8H17 + CH4 - const amrex::Real k_f = - 6.01e-16 * exp((6.36) * logT - (449.372482563615) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[107]); + // reaction 950: O + TC4H9CHO => OH + TC4H9CO + const amrex::Real k_f = 7180000 * exp(-(698.967948802756) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[105]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[107] -= qdot; - wdot[110] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[105] -= qdot; + wdot[106] += qdot; } { - // reaction 1000: CC8H17 + CH4 => CH3 + IC8H18 - const amrex::Real k_f = - 1.911e-18 * exp((7.131) * logT - (5313.96799089784) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[110]); + // reaction 951: OH + TC4H9CO => O + TC4H9CHO + const amrex::Real k_f = 472600 * exp(-(7890.437319818) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[106]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[107] += qdot; - wdot[110] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[105] += qdot; + wdot[106] -= qdot; } { - // reaction 1001: CH3 + IC8H18 => CH4 + DC8H17 - const amrex::Real k_f = - 1.47e-07 * exp((3.87) * logT - (3425.89906079853) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[107]); + // reaction 952: O2 + TC4H9CHO => HO2 + TC4H9CO + const amrex::Real k_f = 40000000 * exp(-(18920.9466342575) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[105]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[107] -= qdot; - wdot[111] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[105] -= qdot; + wdot[106] += qdot; } { - // reaction 1002: CH4 + DC8H17 => CH3 + IC8H18 + // reaction 953: HO2 + TC4H9CO => O2 + TC4H9CHO const amrex::Real k_f = - 2.791e-08 * exp((4.06) * logT - (5776.92732343818) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[111]); + 108900 * exp((0.32) * logT - (-1757.23259699008) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[106]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[107] += qdot; - wdot[111] -= qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[105] += qdot; + wdot[106] -= qdot; } { - // reaction 1003: HO2 + IC8H18 <=> AC8H17 + H2O2 + // reaction 954: OH + TC4H9CHO => H2O + TC4H9CO const amrex::Real k_f = - 6.12e-05 * exp((3.59) * logT - (8635.19798520899) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[107]); - const amrex::Real qr = k_f * - exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[108])) * - (sc[7] * sc[108]); + 26900 * exp((0.76) * logT - (-171.093666373605) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[105]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[107] -= qdot; - wdot[108] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[105] -= qdot; + wdot[106] += qdot; } { - // reaction 1004: HO2 + IC8H18 <=> BC8H17 + H2O2 + // reaction 955: H2O + TC4H9CO => OH + TC4H9CHO const amrex::Real k_f = - 6.32e-05 * exp((3.37) * logT - (6904.13265484075) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[107]); - const amrex::Real qr = k_f * - exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[109])) * - (sc[7] * sc[109]); + 17460 * exp((0.76) * logT - (15700.3599731073) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[106]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[107] -= qdot; - wdot[109] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[105] += qdot; + wdot[106] -= qdot; } { - // reaction 1005: HO2 + IC8H18 <=> CC8H17 + H2O2 + // reaction 956: TC4H9CO => CO + TC4H9 const amrex::Real k_f = - 0.0004332 * exp((3.01) * logT - (6083.88948957906) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[107]); - const amrex::Real qr = k_f * - exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[110])) * - (sc[7] * sc[110]); + 2.517e+23 * exp((-2.881) * logT - (6788.39282170567) * invT); + const amrex::Real qf = k_f * (sc[106]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[107] -= qdot; - wdot[110] += qdot; + wdot[8] += qdot; + wdot[57] += qdot; + wdot[106] -= qdot; } { - // reaction 1006: HO2 + IC8H18 <=> DC8H17 + H2O2 - const amrex::Real k_f = - 4.08e-05 * exp((3.59) * logT - (8635.19798520899) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[107]); - const amrex::Real qr = k_f * - exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[111])) * - (sc[7] * sc[111]); + // reaction 957: CO + TC4H9 => TC4H9CO + const amrex::Real k_f = 150000 * exp(-(2420.4721625207) * invT); + const amrex::Real qf = k_f * (sc[8] * sc[57]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[107] -= qdot; - wdot[111] += qdot; + wdot[8] -= qdot; + wdot[57] -= qdot; + wdot[106] += qdot; } { - // reaction 1007: IC8H18 + O2 => AC8H17 + HO2 - const amrex::Real k_f = 63000000 * exp(-(25543.2779562476) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[107]); + // reaction 958: IC8H18 => AC8H17 + H + const amrex::Real k_f = + 5.748e+17 * exp((-0.36) * logT - (50925.5265794376) * invT); + const amrex::Real qf = k_f * (sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; + wdot[0] += qdot; wdot[107] -= qdot; wdot[108] += qdot; } { - // reaction 1008: AC8H17 + HO2 => IC8H18 + O2 - const amrex::Real k_f = - 22960 * exp((0.288) * logT - (-801.120931961114) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[108]); + // reaction 959: AC8H17 + H => IC8H18 + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[0] * sc[108]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; + wdot[0] -= qdot; wdot[107] += qdot; wdot[108] -= qdot; } { - // reaction 1009: IC8H18 + O2 => BC8H17 + HO2 - const amrex::Real k_f = 14000000 * exp(-(24260.0754584455) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[107]); + // reaction 960: IC8H18 => BC8H17 + H + const amrex::Real k_f = + 3.299e+18 * exp((-0.721) * logT - (49682.5814149) * invT); + const amrex::Real qf = k_f * (sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; + wdot[0] += qdot; wdot[107] -= qdot; wdot[109] += qdot; } { - // reaction 1010: BC8H17 + HO2 => IC8H18 + O2 - const amrex::Real k_f = - 888.9 * exp((0.649) * logT - (-829.804281911983) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[109]); + // reaction 961: BC8H17 + H => IC8H18 + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[0] * sc[109]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; + wdot[0] -= qdot; wdot[107] += qdot; wdot[109] -= qdot; } { - // reaction 1011: IC8H18 + O2 => CC8H17 + HO2 - const amrex::Real k_f = 7000000 * exp(-(23178.1596269654) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[107]); + // reaction 962: IC8H18 => CC8H17 + H + const amrex::Real k_f = + 1.146e+19 * exp((-0.941) * logT - (48021.9664177444) * invT); + const amrex::Real qf = k_f * (sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; + wdot[0] += qdot; wdot[107] -= qdot; wdot[110] += qdot; } { - // reaction 1012: CC8H17 + HO2 => IC8H18 + O2 - const amrex::Real k_f = - 127.9 * exp((0.869) * logT - (-251.105116236555) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[110]); + // reaction 963: CC8H17 + H => IC8H18 + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[0] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; + wdot[0] -= qdot; wdot[107] += qdot; wdot[110] -= qdot; } { - // reaction 1013: IC8H18 + O2 => DC8H17 + HO2 - const amrex::Real k_f = 42000000 * exp(-(25543.2779562476) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[107]); + // reaction 964: IC8H18 => DC8H17 + H + const amrex::Real k_f = + 1.919e+17 * exp((-0.36) * logT - (50522.9532467939) * invT); + const amrex::Real qf = k_f * (sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; + wdot[0] += qdot; wdot[107] -= qdot; wdot[111] += qdot; } { - // reaction 1014: DC8H17 + HO2 => IC8H18 + O2 - const amrex::Real k_f = - 45840 * exp((0.288) * logT - (-398.547599317338) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[111]); + // reaction 965: DC8H17 + H => IC8H18 + const amrex::Real k_f = 100000000; + const amrex::Real qf = k_f * (sc[0] * sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; + wdot[0] -= qdot; wdot[107] += qdot; wdot[111] -= qdot; } { - // reaction 1015: C2H5 + IC8H18 => AC8H17 + C2H6 - const amrex::Real k_f = 150000 * exp(-(6743.10332178324) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[107]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[23] += qdot; - wdot[24] -= qdot; - wdot[107] -= qdot; - wdot[108] += qdot; - } - - { - // reaction 1016: AC8H17 + C2H6 => C2H5 + IC8H18 - const amrex::Real k_f = 320000 * exp(-(6189.56498939805) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[108]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[23] -= qdot; - wdot[24] += qdot; - wdot[107] += qdot; - wdot[108] -= qdot; - } - - { - // reaction 1017: C2H5 + IC8H18 => BC8H17 + C2H6 - const amrex::Real k_f = 50000 * exp(-(5233.45332436908) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[107]); + // reaction 966: IC8H18 => CH3 + YC7H15 + const amrex::Real k_f = + 1.635e+27 * exp((-2.794) * logT - (42234.9747609901) * invT); + const amrex::Real qf = k_f * (sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[23] += qdot; - wdot[24] -= qdot; + wdot[20] += qdot; + wdot[92] += qdot; wdot[107] -= qdot; - wdot[109] += qdot; } { - // reaction 1018: BC8H17 + C2H6 => C2H5 + IC8H18 - const amrex::Real k_f = 100000 * exp(-(6491.49498888088) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[109]); + // reaction 967: CH3 + YC7H15 => IC8H18 + const amrex::Real k_f = 16300000 * exp(-(-299.917132819613) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[92]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[23] -= qdot; - wdot[24] += qdot; + wdot[20] -= qdot; + wdot[92] -= qdot; wdot[107] += qdot; - wdot[109] -= qdot; } { - // reaction 1019: C2H5 + IC8H18 => C2H6 + CC8H17 - const amrex::Real k_f = 100000 * exp(-(3975.41165985729) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[107]); + // reaction 968: IC8H18 => IC4H9 + TC4H9 + const amrex::Real k_f = + 7.828e+29 * exp((-3.925) * logT - (42345.6824274672) * invT); + const amrex::Real qf = k_f * (sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[23] += qdot; - wdot[24] -= qdot; + wdot[56] += qdot; + wdot[57] += qdot; wdot[107] -= qdot; - wdot[110] += qdot; } { - // reaction 1020: C2H6 + CC8H17 => C2H5 + IC8H18 - const amrex::Real k_f = 300000 * exp(-(10567.5499818991) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[110]); + // reaction 969: IC4H9 + TC4H9 => IC8H18 + const amrex::Real k_f = 359000000 * exp((-0.75) * logT); + const amrex::Real qf = k_f * (sc[56] * sc[57]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[23] -= qdot; - wdot[24] += qdot; + wdot[56] -= qdot; + wdot[57] -= qdot; wdot[107] += qdot; - wdot[110] -= qdot; } { - // reaction 1021: C2H5 + IC8H18 => C2H6 + DC8H17 - const amrex::Real k_f = 100000 * exp(-(6743.10332178324) * invT); - const amrex::Real qf = k_f * (sc[24] * sc[107]); + // reaction 970: IC8H18 => IC3H7 + NEOC5H11 + const amrex::Real k_f = + 2.455e+23 * exp((-2.013) * logT - (41968.2699281136) * invT); + const amrex::Real qf = k_f * (sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[23] += qdot; - wdot[24] -= qdot; + wdot[40] += qdot; + wdot[102] += qdot; wdot[107] -= qdot; - wdot[111] += qdot; } { - // reaction 1022: C2H6 + DC8H17 => C2H5 + IC8H18 - const amrex::Real k_f = 320000 * exp(-(6189.56498939805) * invT); - const amrex::Real qf = k_f * (sc[23] * sc[111]); + // reaction 971: IC3H7 + NEOC5H11 => IC8H18 + const amrex::Real k_f = 359000000 * exp((-0.75) * logT); + const amrex::Real qf = k_f * (sc[40] * sc[102]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[23] -= qdot; - wdot[24] += qdot; + wdot[40] -= qdot; + wdot[102] -= qdot; wdot[107] += qdot; - wdot[111] -= qdot; } { - // reaction 1023: C2H3 + IC8H18 => AC8H17 + C2H4 - const amrex::Real k_f = 1500000 * exp(-(9057.89998448495) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[107]); + // reaction 972: H + IC8H18 => AC8H17 + H2 + const amrex::Real k_f = + 0.7341 * exp((2.768) * logT - (4099.70617631105) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] += qdot; - wdot[26] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; wdot[107] -= qdot; wdot[108] += qdot; } { - // reaction 1024: AC8H17 + C2H4 => C2H3 + IC8H18 - const amrex::Real k_f = 2570000 * exp(-(12781.7033114399) * invT); - const amrex::Real qf = k_f * (sc[25] * sc[108]); + // reaction 973: AC8H17 + H2 => H + IC8H18 + const amrex::Real k_f = + 5.1e-05 * exp((3.404) * logT - (5273.71065763346) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[108]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] -= qdot; - wdot[26] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; wdot[107] += qdot; wdot[108] -= qdot; } { - // reaction 1025: C2H3 + IC8H18 => BC8H17 + C2H4 - const amrex::Real k_f = 400000 * exp(-(8454.03998551929) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[107]); + // reaction 974: H + IC8H18 => BC8H17 + H2 + const amrex::Real k_f = + 0.5736 * exp((2.491) * logT - (2075.26552977866) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] += qdot; - wdot[26] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; wdot[107] -= qdot; wdot[109] += qdot; } { - // reaction 1026: BC8H17 + C2H4 => C2H3 + IC8H18 - const amrex::Real k_f = 2000000 * exp(-(12177.8433124742) * invT); - const amrex::Real qf = k_f * (sc[25] * sc[109]); + // reaction 975: BC8H17 + H2 => H + IC8H18 + const amrex::Real k_f = + 6.942e-06 * exp((3.488) * logT - (4505.80202561546) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[109]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] -= qdot; - wdot[26] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; wdot[107] += qdot; wdot[109] -= qdot; } { - // reaction 1027: C2H3 + IC8H18 => C2H4 + CC8H17 - const amrex::Real k_f = 200000 * exp(-(7195.99832100749) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[107]); + // reaction 976: H + IC8H18 => CC8H17 + H2 + const amrex::Real k_f = + 0.602 * exp((2.4) * logT - (1299.80864777359) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] += qdot; - wdot[26] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; wdot[107] -= qdot; wdot[110] += qdot; } { - // reaction 1028: C2H4 + CC8H17 => C2H3 + IC8H18 - const amrex::Real k_f = 2500000 * exp(-(11573.9833135086) * invT); - const amrex::Real qf = k_f * (sc[25] * sc[110]); + // reaction 977: CC8H17 + H2 => H + IC8H18 + const amrex::Real k_f = + 2.097e-06 * exp((3.617) * logT - (5389.45049076855) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] -= qdot; - wdot[26] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; wdot[107] += qdot; wdot[110] -= qdot; } { - // reaction 1029: C2H3 + IC8H18 => C2H4 + DC8H17 - const amrex::Real k_f = 1000000 * exp(-(9057.89998448495) * invT); - const amrex::Real qf = k_f * (sc[26] * sc[107]); + // reaction 978: H + IC8H18 => DC8H17 + H2 + const amrex::Real k_f = + 0.188 * exp((2.75) * logT - (3160.20066125364) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] += qdot; - wdot[26] -= qdot; + wdot[0] -= qdot; + wdot[1] += qdot; wdot[107] -= qdot; wdot[111] += qdot; } { - // reaction 1030: C2H4 + DC8H17 => C2H3 + IC8H18 - const amrex::Real k_f = 2570000 * exp(-(12781.7033114399) * invT); - const amrex::Real qf = k_f * (sc[25] * sc[111]); + // reaction 979: DC8H17 + H2 => H + IC8H18 + const amrex::Real k_f = + 3.911e-05 * exp((3.386) * logT - (4738.79134188304) * invT); + const amrex::Real qf = k_f * (sc[1] * sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[25] -= qdot; - wdot[26] += qdot; + wdot[0] += qdot; + wdot[1] -= qdot; wdot[107] += qdot; wdot[111] -= qdot; } { - // reaction 1031: CH3 + XC7H14 => AC8H17 + // reaction 980: IC8H18 + O => AC8H17 + OH const amrex::Real k_f = - 0.0013 * exp((2.5) * logT - (4287.40599265621) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[93]); + 0.00855 * exp((3.05) * logT - (1571.54564730814) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[93] -= qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[107] -= qdot; wdot[108] += qdot; } { - // reaction 1032: AC8H17 => CH3 + XC7H14 + // reaction 981: AC8H17 + OH => IC8H18 + O const amrex::Real k_f = - 12540000000000 * exp((0.3) * logT - (14251.0959755897) * invT); - const amrex::Real qf = k_f * (sc[108]); + 3.118e-07 * exp((3.666) * logT - (2037.02106317751) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[108]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[93] += qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[107] += qdot; wdot[108] -= qdot; } { - // reaction 1033: IC4H8 + IC4H9 => AC8H17 + // reaction 982: IC8H18 + O => BC8H17 + OH const amrex::Real k_f = - 0.000609 * exp((2.48) * logT - (4287.40599265621) * invT); - const amrex::Real qf = k_f * (sc[56] * sc[58]); + 0.0477 * exp((2.71) * logT - (1059.77429818474) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[56] -= qdot; - wdot[58] -= qdot; - wdot[108] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[107] -= qdot; + wdot[109] += qdot; } { - // reaction 1034: AC8H17 => IC4H8 + IC4H9 + // reaction 983: BC8H17 + OH => IC8H18 + O const amrex::Real k_f = - 245800000000000 * exp((-0.14) * logT - (13476.1423102504) * invT); - const amrex::Real qf = k_f * (sc[108]); + 3.03e-07 * exp((3.687) * logT - (2779.76886190527) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[109]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[56] += qdot; - wdot[58] += qdot; - wdot[108] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[107] += qdot; + wdot[109] -= qdot; } { - // reaction 1035: CH3 + YC7H14 => BC8H17 + // reaction 984: IC8H18 + O => CC8H17 + OH const amrex::Real k_f = - 0.0013 * exp((2.5) * logT - (4287.40599265621) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[94]); + 0.383 * exp((2.41) * logT - (573.66699901738) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] -= qdot; - wdot[94] -= qdot; - wdot[109] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[107] -= qdot; + wdot[110] += qdot; } { - // reaction 1036: BC8H17 => CH3 + YC7H14 + // reaction 985: CC8H17 + OH => IC8H18 + O const amrex::Real k_f = - 4702000000000 * exp((0.48) * logT - (14195.7421423511) * invT); - const amrex::Real qf = k_f * (sc[109]); + 7.003e-07 * exp((3.607) * logT - (3954.27655989349) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[20] += qdot; - wdot[94] += qdot; - wdot[109] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[107] += qdot; + wdot[110] -= qdot; } { - // reaction 1037: IC4H8 + TC4H9 => CC8H17 + // reaction 986: IC8H18 + O => DC8H17 + OH const amrex::Real k_f = - 0.000609 * exp((2.48) * logT - (3084.71816138293) * invT); - const amrex::Real qf = k_f * (sc[57] * sc[58]); + 0.2853 * exp((2.5) * logT - (1834.2247468582) * invT); + const amrex::Real qf = k_f * (sc[2] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[57] -= qdot; - wdot[58] -= qdot; - wdot[110] += qdot; + wdot[2] -= qdot; + wdot[4] += qdot; + wdot[107] -= qdot; + wdot[111] += qdot; } { - // reaction 1038: CC8H17 => IC4H8 + TC4H9 + // reaction 987: DC8H17 + OH => IC8H18 + O const amrex::Real k_f = - 624500000000000 * exp((-0.14) * logT - (13028.2794776842) * invT); - const amrex::Real qf = k_f * (sc[110]); + 3.116e-05 * exp((3.116) * logT - (2702.27349537134) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[57] += qdot; - wdot[58] += qdot; - wdot[110] -= qdot; + wdot[2] += qdot; + wdot[4] -= qdot; + wdot[107] += qdot; + wdot[111] -= qdot; } { - // reaction 1039: C3H6 + NEOC5H11 => DC8H17 + // reaction 988: IC8H18 + OH <=> AC8H17 + H2O const amrex::Real k_f = - 0.0004 * exp((2.5) * logT - (4287.40599265621) * invT); - const amrex::Real qf = k_f * (sc[41] * sc[102]); - const amrex::Real qr = 0.0; + 26.3 * exp((1.8) * logT - (720.103048766554) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[107]); + const amrex::Real qr = k_f * + exp(-(g_RT[4] - g_RT[5] + g_RT[107] - g_RT[108])) * + (sc[5] * sc[108]); const amrex::Real qdot = qf - qr; - wdot[41] -= qdot; - wdot[102] -= qdot; - wdot[111] += qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[107] -= qdot; + wdot[108] += qdot; } { - // reaction 1040: DC8H17 => C3H6 + NEOC5H11 - const amrex::Real k_f = - 373400000 * exp((1.57) * logT - (13596.9143100435) * invT); - const amrex::Real qf = k_f * (sc[111]); + // reaction 989: IC8H18 + OH => BC8H17 + H2O + const amrex::Real k_f = 0.9 * exp((2) * logT - (-570.144482356747) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] += qdot; - wdot[102] += qdot; - wdot[111] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[107] -= qdot; + wdot[109] += qdot; } { - // reaction 1041: BC8H17 => H + IC8H16 + // reaction 990: BC8H17 + H2O => IC8H18 + OH const amrex::Real k_f = - 1843000000000 * exp((0.376) * logT - (17733.3553029583) * invT); - const amrex::Real qf = k_f * (sc[109]); + 0.0001159 * exp((2.891) * logT - (9354.79781730974) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[109]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[107] += qdot; wdot[109] -= qdot; - wdot[112] += qdot; } { - // reaction 1042: H + IC8H16 => BC8H17 + // reaction 991: IC8H18 + OH => CC8H17 + H2O const amrex::Real k_f = - 625000 * exp((0.5) * logT - (1318.42766440837) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[112]); + 1.7 * exp((1.9) * logT - (-729.664165416844) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[109] += qdot; - wdot[112] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[107] -= qdot; + wdot[110] += qdot; } { - // reaction 1043: CC8H17 => H + IC8H16 + // reaction 992: CC8H17 + H2O => IC8H18 + OH const amrex::Real k_f = - 899500000000 * exp((0.596) * logT - (18694.4991346453) * invT); - const amrex::Real qf = k_f * (sc[110]); + 6.301e-05 * exp((3.011) * logT - (10854.3834814078) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[107] += qdot; wdot[110] -= qdot; - wdot[112] += qdot; } { - // reaction 1044: H + IC8H16 => CC8H17 + // reaction 993: IC8H18 + OH => DC8H17 + H2O const amrex::Real k_f = - 1060000 * exp((0.5) * logT - (618.956498939805) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[112]); + 17.8 * exp((1.8) * logT - (720.103048766554) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[110] += qdot; - wdot[112] -= qdot; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[107] -= qdot; + wdot[111] += qdot; } { - // reaction 1045: CC8H17 => H + JC8H16 + // reaction 994: DC8H17 + H2O => IC8H18 + OH const amrex::Real k_f = - 421300000000 * exp((0.777) * logT - (18463.0194683752) * invT); - const amrex::Real qf = k_f * (sc[110]); + 0.0394 * exp((2.33) * logT - (9792.59631655985) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[110] -= qdot; - wdot[113] += qdot; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[107] += qdot; + wdot[111] -= qdot; } { - // reaction 1046: H + JC8H16 => CC8H17 + // reaction 995: CH3 + IC8H18 => AC8H17 + CH4 const amrex::Real k_f = - 1060000 * exp((0.5) * logT - (618.956498939805) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[113]); + 4.257e-20 * exp((8.06) * logT - (2090.36202975281) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; - wdot[110] += qdot; - wdot[113] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[107] -= qdot; + wdot[108] += qdot; } { - // reaction 1047: CC8H17 + O2 => HO2 + IC8H16 - const amrex::Real k_f = 3e-25 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[110]); + // reaction 996: AC8H17 + CH4 => CH3 + IC8H18 + const amrex::Real k_f = + 2.699e-21 * exp((8.25) * logT - (4041.3330430777) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[108]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[110] -= qdot; - wdot[112] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[107] += qdot; + wdot[108] -= qdot; } { - // reaction 1048: HO2 + IC8H16 => CC8H17 + O2 - const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[112]); + // reaction 997: CH3 + IC8H18 => BC8H17 + CH4 + const amrex::Real k_f = + 0.02705 * exp((2.26) * logT - (3666.93984371899) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[110] += qdot; - wdot[112] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[107] -= qdot; + wdot[109] += qdot; } { - // reaction 1049: CC8H17 + O2 => HO2 + JC8H16 - const amrex::Real k_f = 1.5e-25 * exp(-(2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[110]); + // reaction 998: BC8H17 + CH4 => CH3 + IC8H18 + const amrex::Real k_f = + 0.0002988 * exp((2.811) * logT - (6873.93965489247) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[109]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[110] -= qdot; - wdot[113] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[107] += qdot; + wdot[109] -= qdot; } { - // reaction 1050: HO2 + JC8H16 => CC8H17 + O2 - const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[113]); + // reaction 999: CH3 + IC8H18 => CC8H17 + CH4 + const amrex::Real k_f = + 6.01e-16 * exp((6.36) * logT - (449.372482563615) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[107] -= qdot; wdot[110] += qdot; - wdot[113] -= qdot; } { - // reaction 1051: DC8H17 => H + JC8H16 + // reaction 1000: CC8H17 + CH4 => CH3 + IC8H18 const amrex::Real k_f = - 14840000000000 * exp((0.196) * logT - (16651.4394714782) * invT); - const amrex::Real qf = k_f * (sc[111]); + 1.911e-18 * exp((7.131) * logT - (5313.96799089784) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] += qdot; - wdot[111] -= qdot; - wdot[113] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[107] += qdot; + wdot[110] -= qdot; } { - // reaction 1052: H + JC8H16 => DC8H17 + // reaction 1001: CH3 + IC8H18 => CH4 + DC8H17 const amrex::Real k_f = - 625000 * exp((0.5) * logT - (1318.42766440837) * invT); - const amrex::Real qf = k_f * (sc[0] * sc[113]); + 1.47e-07 * exp((3.87) * logT - (3425.89906079853) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[0] -= qdot; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[107] -= qdot; wdot[111] += qdot; - wdot[113] -= qdot; } { - // reaction 1053: AC8H17 => DC8H17 - const amrex::Real k_f = 139000000000 * exp(-(7749.53665339268) * invT); - const amrex::Real qf = k_f * (sc[108]); + // reaction 1002: CH4 + DC8H17 => CH3 + IC8H18 + const amrex::Real k_f = + 2.791e-08 * exp((4.06) * logT - (5776.92732343818) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[108] -= qdot; - wdot[111] += qdot; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[107] += qdot; + wdot[111] -= qdot; } { - // reaction 1054: DC8H17 => AC8H17 - const amrex::Real k_f = 416300000000 * exp(-(8152.10998603646) * invT); - const amrex::Real qf = k_f * (sc[111]); - const amrex::Real qr = 0.0; + // reaction 1003: HO2 + IC8H18 <=> AC8H17 + H2O2 + const amrex::Real k_f = + 6.12e-05 * exp((3.59) * logT - (8635.19798520899) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[107]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[108])) * + (sc[7] * sc[108]); const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[107] -= qdot; wdot[108] += qdot; - wdot[111] -= qdot; } { - // reaction 1055: AC8H17 => CC8H17 - const amrex::Real k_f = 370800000000 * exp(-(10265.6199824163) * invT); - const amrex::Real qf = k_f * (sc[108]); - const amrex::Real qr = 0.0; + // reaction 1004: HO2 + IC8H18 <=> BC8H17 + H2O2 + const amrex::Real k_f = + 6.32e-05 * exp((3.37) * logT - (6904.13265484075) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[107]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[109])) * + (sc[7] * sc[109]); const amrex::Real qdot = qf - qr; - wdot[108] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[107] -= qdot; + wdot[109] += qdot; + } + + { + // reaction 1005: HO2 + IC8H18 <=> CC8H17 + H2O2 + const amrex::Real k_f = + 0.0004332 * exp((3.01) * logT - (6083.88948957906) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[107]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[110])) * + (sc[7] * sc[110]); + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[107] -= qdot; wdot[110] += qdot; } { - // reaction 1056: CC8H17 => AC8H17 + // reaction 1006: HO2 + IC8H18 <=> DC8H17 + H2O2 const amrex::Real k_f = - 18590000000 * exp((0.581) * logT - (13179.2444774256) * invT); - const amrex::Real qf = k_f * (sc[110]); - const amrex::Real qr = 0.0; + 4.08e-05 * exp((3.59) * logT - (8635.19798520899) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[107]); + const amrex::Real qr = k_f * + exp(-(g_RT[6] - g_RT[7] + g_RT[107] - g_RT[111])) * + (sc[7] * sc[111]); const amrex::Real qdot = qf - qr; - wdot[108] += qdot; - wdot[110] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[107] -= qdot; + wdot[111] += qdot; } { - // reaction 1057: DC8H17 + O2 => HO2 + JC8H16 - const amrex::Real k_f = 2e-24 * exp(-(2516.0833290236) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[111]); + // reaction 1007: IC8H18 + O2 => AC8H17 + HO2 + const amrex::Real k_f = 63000000 * exp(-(25543.2779562476) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; wdot[6] += qdot; - wdot[111] -= qdot; - wdot[113] += qdot; + wdot[107] -= qdot; + wdot[108] += qdot; } { - // reaction 1058: HO2 + JC8H16 => DC8H17 + O2 - const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[113]); + // reaction 1008: AC8H17 + HO2 => IC8H18 + O2 + const amrex::Real k_f = + 22960 * exp((0.288) * logT - (-801.120931961114) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[108]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; wdot[6] -= qdot; - wdot[111] += qdot; - wdot[113] -= qdot; + wdot[107] += qdot; + wdot[108] -= qdot; } { - // reaction 1059: IC8H16 + OH => CH3COCH3 + NEOC5H11 - const amrex::Real k_f = 100000 * exp(-(-2012.86666321888) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[112]); + // reaction 1009: IC8H18 + O2 => BC8H17 + HO2 + const amrex::Real k_f = 14000000 * exp(-(24260.0754584455) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[35] += qdot; - wdot[102] += qdot; - wdot[112] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[107] -= qdot; + wdot[109] += qdot; } { - // reaction 1060: CH3O2 + IC8H18 <=> AC8H17 + CH3O2H + // reaction 1010: BC8H17 + HO2 => IC8H18 + O2 const amrex::Real k_f = - 2.079e-06 * exp((3.97) * logT - (9198.80065091028) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[107]); - const amrex::Real qr = - k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[108])) * - (sc[17] * sc[108]); + 888.9 * exp((0.649) * logT - (-829.804281911983) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[109]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[107] -= qdot; - wdot[108] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[107] += qdot; + wdot[109] -= qdot; } { - // reaction 1061: CH3O2 + IC8H18 <=> BC8H17 + CH3O2H - const amrex::Real k_f = - 1.0165e-05 * exp((3.58) * logT - (7452.6388205679) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[107]); - const amrex::Real qr = - k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[109])) * - (sc[17] * sc[109]); + // reaction 1011: IC8H18 + O2 => CC8H17 + HO2 + const amrex::Real k_f = 7000000 * exp(-(23178.1596269654) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[107]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; wdot[107] -= qdot; - wdot[109] += qdot; + wdot[110] += qdot; } { - // reaction 1062: CH3O2 + IC8H18 <=> CC8H17 + CH3O2H + // reaction 1012: CC8H17 + HO2 => IC8H18 + O2 const amrex::Real k_f = - 0.0001366 * exp((3.12) * logT - (6637.42782196425) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[107]); - const amrex::Real qr = - k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[110])) * - (sc[17] * sc[110]); + 127.9 * exp((0.869) * logT - (-251.105116236555) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[110]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; - wdot[107] -= qdot; - wdot[110] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[107] += qdot; + wdot[110] -= qdot; } { - // reaction 1063: CH3O2 + IC8H18 <=> CH3O2H + DC8H17 - const amrex::Real k_f = - 1.386e-06 * exp((3.97) * logT - (9198.80065091028) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[107]); - const amrex::Real qr = - k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[111])) * - (sc[17] * sc[111]); + // reaction 1013: IC8H18 + O2 => DC8H17 + HO2 + const amrex::Real k_f = 42000000 * exp(-(25543.2779562476) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[107]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[17] += qdot; - wdot[18] -= qdot; + wdot[3] -= qdot; + wdot[6] += qdot; wdot[107] -= qdot; wdot[111] += qdot; } { - // reaction 1064: CC8H17O2 + IC8H18 => AC8H17 + CC8H17O2H - const amrex::Real k_f = 18140000 * exp(-(10280.7164823904) * invT); - const amrex::Real qf = k_f * (sc[107] * sc[116]); + // reaction 1014: DC8H17 + HO2 => IC8H18 + O2 + const amrex::Real k_f = + 45840 * exp((0.288) * logT - (-398.547599317338) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[111]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[107] += qdot; + wdot[111] -= qdot; + } + + { + // reaction 1015: C2H5 + IC8H18 => AC8H17 + C2H6 + const amrex::Real k_f = 150000 * exp(-(6743.10332178324) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[23] += qdot; + wdot[24] -= qdot; wdot[107] -= qdot; wdot[108] += qdot; - wdot[116] -= qdot; - wdot[118] += qdot; } { - // reaction 1065: AC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 - const amrex::Real k_f = 14400 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[108] * sc[118]); + // reaction 1016: AC8H17 + C2H6 => C2H5 + IC8H18 + const amrex::Real k_f = 320000 * exp(-(6189.56498939805) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[108]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[23] -= qdot; + wdot[24] += qdot; wdot[107] += qdot; wdot[108] -= qdot; - wdot[116] += qdot; - wdot[118] -= qdot; } { - // reaction 1066: CC8H17O2 + IC8H18 => BC8H17 + CC8H17O2H - const amrex::Real k_f = 4032000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[107] * sc[116]); + // reaction 1017: C2H5 + IC8H18 => BC8H17 + C2H6 + const amrex::Real k_f = 50000 * exp(-(5233.45332436908) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[23] += qdot; + wdot[24] -= qdot; wdot[107] -= qdot; wdot[109] += qdot; - wdot[116] -= qdot; - wdot[118] += qdot; } { - // reaction 1067: BC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 - const amrex::Real k_f = 14400 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[109] * sc[118]); + // reaction 1018: BC8H17 + C2H6 => C2H5 + IC8H18 + const amrex::Real k_f = 100000 * exp(-(6491.49498888088) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[109]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[23] -= qdot; + wdot[24] += qdot; wdot[107] += qdot; wdot[109] -= qdot; - wdot[116] += qdot; - wdot[118] -= qdot; } { - // reaction 1068: CC8H17O2 + IC8H18 => CC8H17 + CC8H17O2H - const amrex::Real k_f = 2000000 * exp(-(8051.46665287552) * invT); - const amrex::Real qf = k_f * (sc[107] * sc[116]); + // reaction 1019: C2H5 + IC8H18 => C2H6 + CC8H17 + const amrex::Real k_f = 100000 * exp(-(3975.41165985729) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[23] += qdot; + wdot[24] -= qdot; wdot[107] -= qdot; wdot[110] += qdot; - wdot[116] -= qdot; - wdot[118] += qdot; } { - // reaction 1069: CC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 - const amrex::Real k_f = 14400 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[110] * sc[118]); + // reaction 1020: C2H6 + CC8H17 => C2H5 + IC8H18 + const amrex::Real k_f = 300000 * exp(-(10567.5499818991) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[23] -= qdot; + wdot[24] += qdot; wdot[107] += qdot; wdot[110] -= qdot; - wdot[116] += qdot; - wdot[118] -= qdot; } { - // reaction 1070: CC8H17O2 + IC8H18 => CC8H17O2H + DC8H17 - const amrex::Real k_f = 12100000 * exp(-(10280.7164823904) * invT); - const amrex::Real qf = k_f * (sc[107] * sc[116]); + // reaction 1021: C2H5 + IC8H18 => C2H6 + DC8H17 + const amrex::Real k_f = 100000 * exp(-(6743.10332178324) * invT); + const amrex::Real qf = k_f * (sc[24] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[23] += qdot; + wdot[24] -= qdot; wdot[107] -= qdot; wdot[111] += qdot; - wdot[116] -= qdot; - wdot[118] += qdot; } { - // reaction 1071: CC8H17O2H + DC8H17 => CC8H17O2 + IC8H18 - const amrex::Real k_f = 14400 * exp(-(7548.2499870708) * invT); - const amrex::Real qf = k_f * (sc[111] * sc[118]); + // reaction 1022: C2H6 + DC8H17 => C2H5 + IC8H18 + const amrex::Real k_f = 320000 * exp(-(6189.56498939805) * invT); + const amrex::Real qf = k_f * (sc[23] * sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[23] -= qdot; + wdot[24] += qdot; wdot[107] += qdot; wdot[111] -= qdot; - wdot[116] += qdot; - wdot[118] -= qdot; } { - // reaction 1072: IC8H18 + O2CHO => AC8H17 + HO2CHO - const amrex::Real k_f = 25200000 * exp(-(10285.7486490485) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[107]); + // reaction 1023: C2H3 + IC8H18 => AC8H17 + C2H4 + const amrex::Real k_f = 1500000 * exp(-(9057.89998448495) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[13] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; wdot[107] -= qdot; wdot[108] += qdot; } { - // reaction 1073: AC8H17 + HO2CHO => IC8H18 + O2CHO - const amrex::Real k_f = - 0.0005581 * exp((2.3) * logT - (1540.84943069405) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[108]); + // reaction 1024: AC8H17 + C2H4 => C2H3 + IC8H18 + const amrex::Real k_f = 2570000 * exp(-(12781.7033114399) * invT); + const amrex::Real qf = k_f * (sc[25] * sc[108]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; + wdot[25] -= qdot; + wdot[26] += qdot; wdot[107] += qdot; wdot[108] -= qdot; } { - // reaction 1074: IC8H18 + O2CHO => BC8H17 + HO2CHO - const amrex::Real k_f = 5600000 * exp(-(8901.90281808549) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[107]); + // reaction 1025: C2H3 + IC8H18 => BC8H17 + C2H4 + const amrex::Real k_f = 400000 * exp(-(8454.03998551929) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[13] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; wdot[107] -= qdot; wdot[109] += qdot; } { - // reaction 1075: BC8H17 + HO2CHO => IC8H18 + O2CHO - const amrex::Real k_f = - 2.16e-05 * exp((2.66) * logT - (1412.02596424804) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[109]); + // reaction 1026: BC8H17 + C2H4 => C2H3 + IC8H18 + const amrex::Real k_f = 2000000 * exp(-(12177.8433124742) * invT); + const amrex::Real qf = k_f * (sc[25] * sc[109]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; + wdot[25] -= qdot; + wdot[26] += qdot; wdot[107] += qdot; wdot[109] -= qdot; } { - // reaction 1076: IC8H18 + O2CHO => CC8H17 + HO2CHO - const amrex::Real k_f = 2800000 * exp(-(8056.49881953356) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[107]); + // reaction 1027: C2H3 + IC8H18 => C2H4 + CC8H17 + const amrex::Real k_f = 200000 * exp(-(7195.99832100749) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[13] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; wdot[107] -= qdot; wdot[110] += qdot; } { - // reaction 1077: CC8H17 + HO2CHO => IC8H18 + O2CHO - const amrex::Real k_f = - 3.109e-06 * exp((2.88) * logT - (2331.40281267327) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[110]); + // reaction 1028: C2H4 + CC8H17 => C2H3 + IC8H18 + const amrex::Real k_f = 2500000 * exp(-(11573.9833135086) * invT); + const amrex::Real qf = k_f * (sc[25] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; + wdot[25] -= qdot; + wdot[26] += qdot; wdot[107] += qdot; wdot[110] -= qdot; } { - // reaction 1078: IC8H18 + O2CHO => DC8H17 + HO2CHO - const amrex::Real k_f = 16800000 * exp(-(10285.7486490485) * invT); - const amrex::Real qf = k_f * (sc[13] * sc[107]); + // reaction 1029: C2H3 + IC8H18 => C2H4 + DC8H17 + const amrex::Real k_f = 1000000 * exp(-(9057.89998448495) * invT); + const amrex::Real qf = k_f * (sc[26] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[12] += qdot; - wdot[13] -= qdot; + wdot[25] += qdot; + wdot[26] -= qdot; wdot[107] -= qdot; wdot[111] += qdot; } { - // reaction 1079: DC8H17 + HO2CHO => IC8H18 + O2CHO - const amrex::Real k_f = - 0.001114 * exp((2.3) * logT - (1943.42276333783) * invT); - const amrex::Real qf = k_f * (sc[12] * sc[111]); + // reaction 1030: C2H4 + DC8H17 => C2H3 + IC8H18 + const amrex::Real k_f = 2570000 * exp(-(12781.7033114399) * invT); + const amrex::Real qf = k_f * (sc[25] * sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[12] -= qdot; - wdot[13] += qdot; + wdot[25] -= qdot; + wdot[26] += qdot; wdot[107] += qdot; wdot[111] -= qdot; } { - // reaction 1080: IC4H6OH + IC8H18 => AC8H17 + IC4H7OH + // reaction 1031: CH3 + XC7H14 => AC8H17 const amrex::Real k_f = - 0.000705 * exp((3.3) * logT - (9983.81864956564) * invT); - const amrex::Real qf = k_f * (sc[71] * sc[107]); + 0.0013 * exp((2.5) * logT - (4287.40599265621) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[93]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[70] += qdot; - wdot[71] -= qdot; - wdot[107] -= qdot; + wdot[20] -= qdot; + wdot[93] -= qdot; wdot[108] += qdot; } { - // reaction 1081: AC8H17 + IC4H7OH => IC4H6OH + IC8H18 + // reaction 1032: AC8H17 => CH3 + XC7H14 const amrex::Real k_f = - 2.768e-07 * exp((3.903) * logT - (3283.9919610416) * invT); - const amrex::Real qf = k_f * (sc[70] * sc[108]); + 12540000000000 * exp((0.3) * logT - (14251.0959755897) * invT); + const amrex::Real qf = k_f * (sc[108]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[70] -= qdot; - wdot[71] += qdot; - wdot[107] += qdot; + wdot[20] += qdot; + wdot[93] += qdot; wdot[108] -= qdot; } { - // reaction 1082: IC4H6OH + IC8H18 => BC8H17 + IC4H7OH + // reaction 1033: IC4H8 + IC4H9 => AC8H17 const amrex::Real k_f = - 0.0001568 * exp((3.3) * logT - (9143.44681767176) * invT); - const amrex::Real qf = k_f * (sc[71] * sc[107]); + 0.000609 * exp((2.48) * logT - (4287.40599265621) * invT); + const amrex::Real qf = k_f * (sc[56] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[70] += qdot; - wdot[71] -= qdot; - wdot[107] -= qdot; + wdot[56] -= qdot; + wdot[58] -= qdot; + wdot[108] += qdot; + } + + { + // reaction 1034: AC8H17 => IC4H8 + IC4H9 + const amrex::Real k_f = + 245800000000000 * exp((-0.14) * logT - (13476.1423102504) * invT); + const amrex::Real qf = k_f * (sc[108]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[56] += qdot; + wdot[58] += qdot; + wdot[108] -= qdot; + } + + { + // reaction 1035: CH3 + YC7H14 => BC8H17 + const amrex::Real k_f = + 0.0013 * exp((2.5) * logT - (4287.40599265621) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[94]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[20] -= qdot; + wdot[94] -= qdot; wdot[109] += qdot; } { - // reaction 1083: BC8H17 + IC4H7OH => IC4H6OH + IC8H18 + // reaction 1036: BC8H17 => CH3 + YC7H14 const amrex::Real k_f = - 1.072e-08 * exp((4.264) * logT - (3698.64249366469) * invT); - const amrex::Real qf = k_f * (sc[70] * sc[109]); + 4702000000000 * exp((0.48) * logT - (14195.7421423511) * invT); + const amrex::Real qf = k_f * (sc[109]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[70] -= qdot; - wdot[71] += qdot; - wdot[107] += qdot; + wdot[20] += qdot; + wdot[94] += qdot; wdot[109] -= qdot; } { - // reaction 1084: IC4H6OH + IC8H18 => CC8H17 + IC4H7OH + // reaction 1037: IC4H8 + TC4H9 => CC8H17 const amrex::Real k_f = - 8.44e-05 * exp((3.3) * logT - (8640.23015186704) * invT); - const amrex::Real qf = k_f * (sc[71] * sc[107]); + 0.000609 * exp((2.48) * logT - (3084.71816138293) * invT); + const amrex::Real qf = k_f * (sc[57] * sc[58]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[70] += qdot; - wdot[71] -= qdot; - wdot[107] -= qdot; + wdot[57] -= qdot; + wdot[58] -= qdot; wdot[110] += qdot; } { - // reaction 1085: CC8H17 + IC4H7OH => IC4H6OH + IC8H18 + // reaction 1038: CC8H17 => IC4H8 + TC4H9 const amrex::Real k_f = - 1.661e-09 * exp((4.484) * logT - (4855.03439168394) * invT); - const amrex::Real qf = k_f * (sc[70] * sc[110]); + 624500000000000 * exp((-0.14) * logT - (13028.2794776842) * invT); + const amrex::Real qf = k_f * (sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[70] -= qdot; - wdot[71] += qdot; - wdot[107] += qdot; + wdot[57] += qdot; + wdot[58] += qdot; wdot[110] -= qdot; } { - // reaction 1086: IC4H6OH + IC8H18 => DC8H17 + IC4H7OH + // reaction 1039: C3H6 + NEOC5H11 => DC8H17 const amrex::Real k_f = - 0.00047 * exp((3.3) * logT - (9983.81864956564) * invT); - const amrex::Real qf = k_f * (sc[71] * sc[107]); + 0.0004 * exp((2.5) * logT - (4287.40599265621) * invT); + const amrex::Real qf = k_f * (sc[41] * sc[102]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[70] += qdot; - wdot[71] -= qdot; - wdot[107] -= qdot; + wdot[41] -= qdot; + wdot[102] -= qdot; wdot[111] += qdot; } { - // reaction 1087: DC8H17 + IC4H7OH => IC4H6OH + IC8H18 + // reaction 1040: DC8H17 => C3H6 + NEOC5H11 const amrex::Real k_f = - 5.526e-07 * exp((3.903) * logT - (3686.56529368538) * invT); - const amrex::Real qf = k_f * (sc[70] * sc[111]); + 373400000 * exp((1.57) * logT - (13596.9143100435) * invT); + const amrex::Real qf = k_f * (sc[111]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[41] += qdot; + wdot[102] += qdot; + wdot[111] -= qdot; + } + + { + // reaction 1041: BC8H17 => H + IC8H16 + const amrex::Real k_f = + 1843000000000 * exp((0.376) * logT - (17733.3553029583) * invT); + const amrex::Real qf = k_f * (sc[109]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[70] -= qdot; - wdot[71] += qdot; - wdot[107] += qdot; - wdot[111] -= qdot; + wdot[0] += qdot; + wdot[109] -= qdot; + wdot[112] += qdot; } { - // reaction 1088: AC8H17O2 => AC8H17 + O2 + // reaction 1042: H + IC8H16 => BC8H17 const amrex::Real k_f = - 3.465e+20 * exp((-1.653) * logT - (17974.8993025446) * invT); - const amrex::Real qf = k_f * (sc[114]); + 625000 * exp((0.5) * logT - (1318.42766440837) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[112]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[108] += qdot; - wdot[114] -= qdot; + wdot[0] -= qdot; + wdot[109] += qdot; + wdot[112] -= qdot; } { - // reaction 1089: AC8H17 + O2 => AC8H17O2 - const amrex::Real k_f = 4520000; - const amrex::Real qf = k_f * (sc[3] * sc[108]); + // reaction 1043: CC8H17 => H + IC8H16 + const amrex::Real k_f = + 899500000000 * exp((0.596) * logT - (18694.4991346453) * invT); + const amrex::Real qf = k_f * (sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[108] -= qdot; - wdot[114] += qdot; + wdot[0] += qdot; + wdot[110] -= qdot; + wdot[112] += qdot; } { - // reaction 1090: BC8H17O2 => BC8H17 + O2 + // reaction 1044: H + IC8H16 => CC8H17 const amrex::Real k_f = - 1.046e+23 * exp((-2.323) * logT - (19544.9352998553) * invT); - const amrex::Real qf = k_f * (sc[115]); + 1060000 * exp((0.5) * logT - (618.956498939805) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[112]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[109] += qdot; - wdot[115] -= qdot; + wdot[0] -= qdot; + wdot[110] += qdot; + wdot[112] -= qdot; } { - // reaction 1091: BC8H17 + O2 => BC8H17O2 - const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc[109]); + // reaction 1045: CC8H17 => H + JC8H16 + const amrex::Real k_f = + 421300000000 * exp((0.777) * logT - (18463.0194683752) * invT); + const amrex::Real qf = k_f * (sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[109] -= qdot; - wdot[115] += qdot; + wdot[0] += qdot; + wdot[110] -= qdot; + wdot[113] += qdot; } { - // reaction 1092: CC8H17O2 => CC8H17 + O2 + // reaction 1046: H + JC8H16 => CC8H17 const amrex::Real k_f = - 3.62e+24 * exp((-2.56) * logT - (18120.832135628) * invT); - const amrex::Real qf = k_f * (sc[116]); + 1060000 * exp((0.5) * logT - (618.956498939805) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[113]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; + wdot[0] -= qdot; wdot[110] += qdot; - wdot[116] -= qdot; + wdot[113] -= qdot; } { - // reaction 1093: CC8H17 + O2 => CC8H17O2 - const amrex::Real k_f = 14100000; + // reaction 1047: CC8H17 + O2 => HO2 + IC8H16 + const amrex::Real k_f = 3e-25 * exp(-(2516.0833290236) * invT); const amrex::Real qf = k_f * (sc[3] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; + wdot[6] += qdot; wdot[110] -= qdot; - wdot[116] += qdot; + wdot[112] += qdot; } { - // reaction 1094: DC8H17O2 => DC8H17 + O2 - const amrex::Real k_f = - 3.465e+20 * exp((-1.653) * logT - (17572.3259699008) * invT); - const amrex::Real qf = k_f * (sc[117]); + // reaction 1048: HO2 + IC8H16 => CC8H17 + O2 + const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[112]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[111] += qdot; - wdot[117] -= qdot; + wdot[6] -= qdot; + wdot[110] += qdot; + wdot[112] -= qdot; } { - // reaction 1095: DC8H17 + O2 => DC8H17O2 - const amrex::Real k_f = 4520000; - const amrex::Real qf = k_f * (sc[3] * sc[111]); + // reaction 1049: CC8H17 + O2 => HO2 + JC8H16 + const amrex::Real k_f = 1.5e-25 * exp(-(2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[111] -= qdot; - wdot[117] += qdot; - } - - { - // reaction 1096: CC8H17 + CC8H17O2 => 2 CC8H17O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[110] * sc[116]); - const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; + wdot[6] += qdot; wdot[110] -= qdot; - wdot[116] -= qdot; - wdot[119] += 2.000000 * qdot; + wdot[113] += qdot; } { - // reaction 1097: 2 CC8H17O => CC8H17 + CC8H17O2 - const amrex::Real k_f = - 97970000000 * exp((-1.078) * logT - (15735.5851397136) * invT); - const amrex::Real qf = k_f * ((sc[119] * sc[119])); + // reaction 1050: HO2 + JC8H16 => CC8H17 + O2 + const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[113]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[6] -= qdot; wdot[110] += qdot; - wdot[116] += qdot; - wdot[119] -= 2.000000 * qdot; + wdot[113] -= qdot; } { - // reaction 1098: CC8H17 + HO2 => CC8H17O + OH - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[110]); + // reaction 1051: DC8H17 => H + JC8H16 + const amrex::Real k_f = + 14840000000000 * exp((0.196) * logT - (16651.4394714782) * invT); + const amrex::Real qf = k_f * (sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[6] -= qdot; - wdot[110] -= qdot; - wdot[119] += qdot; + wdot[0] += qdot; + wdot[111] -= qdot; + wdot[113] += qdot; } { - // reaction 1099: CC8H17O + OH => CC8H17 + HO2 + // reaction 1052: H + JC8H16 => DC8H17 const amrex::Real k_f = - 4906000000000 * exp((-1.423) * logT - (13576.7856434113) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[119]); + 625000 * exp((0.5) * logT - (1318.42766440837) * invT); + const amrex::Real qf = k_f * (sc[0] * sc[113]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[6] += qdot; - wdot[110] += qdot; - wdot[119] -= qdot; + wdot[0] -= qdot; + wdot[111] += qdot; + wdot[113] -= qdot; } { - // reaction 1100: CC8H17 + CH3O2 => CC8H17O + CH3O - const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[110]); + // reaction 1053: AC8H17 => DC8H17 + const amrex::Real k_f = 139000000000 * exp(-(7749.53665339268) * invT); + const amrex::Real qf = k_f * (sc[108]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] += qdot; - wdot[18] -= qdot; - wdot[110] -= qdot; - wdot[119] += qdot; + wdot[108] -= qdot; + wdot[111] += qdot; } { - // reaction 1101: CC8H17O + CH3O => CC8H17 + CH3O2 - const amrex::Real k_f = - 306900000000 * exp((-1.124) * logT - (15710.4243064233) * invT); - const amrex::Real qf = k_f * (sc[16] * sc[119]); + // reaction 1054: DC8H17 => AC8H17 + const amrex::Real k_f = 416300000000 * exp(-(8152.10998603646) * invT); + const amrex::Real qf = k_f * (sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[16] -= qdot; - wdot[18] += qdot; - wdot[110] += qdot; - wdot[119] -= qdot; + wdot[108] += qdot; + wdot[111] -= qdot; } { - // reaction 1102: CC8H17O2 + HO2 => CC8H17O2H + O2 - const amrex::Real k_f = 17500 * exp(-(-1648.03458051046) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[116]); + // reaction 1055: AC8H17 => CC8H17 + const amrex::Real k_f = 370800000000 * exp(-(10265.6199824163) * invT); + const amrex::Real qf = k_f * (sc[108]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[6] -= qdot; - wdot[116] -= qdot; - wdot[118] += qdot; + wdot[108] -= qdot; + wdot[110] += qdot; } { - // reaction 1103: CC8H17O2H + O2 => CC8H17O2 + HO2 + // reaction 1056: CC8H17 => AC8H17 const amrex::Real k_f = - 37520000 * exp((-0.792) * logT - (16913.1121376966) * invT); - const amrex::Real qf = k_f * (sc[3] * sc[118]); + 18590000000 * exp((0.581) * logT - (13179.2444774256) * invT); + const amrex::Real qf = k_f * (sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[6] += qdot; - wdot[116] += qdot; - wdot[118] -= qdot; + wdot[108] += qdot; + wdot[110] -= qdot; } { - // reaction 1104: CC8H17O2 + H2O2 => CC8H17O2H + HO2 - const amrex::Real k_f = 2400000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[7] * sc[116]); + // reaction 1057: DC8H17 + O2 => HO2 + JC8H16 + const amrex::Real k_f = 2e-24 * exp(-(2516.0833290236) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; wdot[6] += qdot; - wdot[7] -= qdot; - wdot[116] -= qdot; - wdot[118] += qdot; + wdot[111] -= qdot; + wdot[113] += qdot; } { - // reaction 1105: CC8H17O2H + HO2 => CC8H17O2 + H2O2 - const amrex::Real k_f = 2400000 * exp(-(5032.1666580472) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[118]); + // reaction 1058: HO2 + JC8H16 => DC8H17 + O2 + const amrex::Real k_f = 2e-25 * exp(-(8806.29165158259) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[113]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[3] += qdot; wdot[6] -= qdot; - wdot[7] += qdot; - wdot[116] += qdot; - wdot[118] -= qdot; + wdot[111] += qdot; + wdot[113] -= qdot; } { - // reaction 1106: CC8H17O2 + CH3O2 => CC8H17O + CH3O + O2 - const amrex::Real k_f = - 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - const amrex::Real qf = k_f * (sc[18] * sc[116]); + // reaction 1059: IC8H16 + OH => CH3COCH3 + NEOC5H11 + const amrex::Real k_f = 100000 * exp(-(-2012.86666321888) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[112]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[16] += qdot; - wdot[18] -= qdot; - wdot[116] -= qdot; - wdot[119] += qdot; + wdot[4] -= qdot; + wdot[35] += qdot; + wdot[102] += qdot; + wdot[112] -= qdot; } { - // reaction 1107: 2 CC8H17O2 => 2 CC8H17O + O2 + // reaction 1060: CH3O2 + IC8H18 <=> AC8H17 + CH3O2H const amrex::Real k_f = - 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); - const amrex::Real qf = k_f * ((sc[116] * sc[116])); - const amrex::Real qr = 0.0; + 2.079e-06 * exp((3.97) * logT - (9198.80065091028) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[107]); + const amrex::Real qr = + k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[108])) * + (sc[17] * sc[108]); const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[116] -= 2.000000 * qdot; - wdot[119] += 2.000000 * qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[107] -= qdot; + wdot[108] += qdot; } { - // reaction 1108: CC8H17O2H => CC8H17O + OH - const amrex::Real k_f = 1e+16 * exp(-(19625.4499663841) * invT); - const amrex::Real qf = k_f * (sc[118]); - const amrex::Real qr = 0.0; + // reaction 1061: CH3O2 + IC8H18 <=> BC8H17 + CH3O2H + const amrex::Real k_f = + 1.0165e-05 * exp((3.58) * logT - (7452.6388205679) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[107]); + const amrex::Real qr = + k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[109])) * + (sc[17] * sc[109]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[118] -= qdot; - wdot[119] += qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[107] -= qdot; + wdot[109] += qdot; } { - // reaction 1109: CC8H17O + OH => CC8H17O2H + // reaction 1062: CH3O2 + IC8H18 <=> CC8H17 + CH3O2H const amrex::Real k_f = - 12.73 * exp((1.929) * logT - (-2980.04909489555) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[119]); - const amrex::Real qr = 0.0; + 0.0001366 * exp((3.12) * logT - (6637.42782196425) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[107]); + const amrex::Real qr = + k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[110])) * + (sc[17] * sc[110]); const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[118] += qdot; - wdot[119] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[107] -= qdot; + wdot[110] += qdot; } { - // reaction 1110: CC8H17O => CH3COCH3 + NEOC5H11 + // reaction 1063: CH3O2 + IC8H18 <=> CH3O2H + DC8H17 const amrex::Real k_f = - 1.206e+20 * exp((-1.671) * logT - (6209.69365603024) * invT); - const amrex::Real qf = k_f * (sc[119]); - const amrex::Real qr = 0.0; + 1.386e-06 * exp((3.97) * logT - (9198.80065091028) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[107]); + const amrex::Real qr = + k_f * exp(-(-g_RT[17] + g_RT[18] + g_RT[107] - g_RT[111])) * + (sc[17] * sc[111]); const amrex::Real qdot = qf - qr; - wdot[35] += qdot; - wdot[102] += qdot; - wdot[119] -= qdot; + wdot[17] += qdot; + wdot[18] -= qdot; + wdot[107] -= qdot; + wdot[111] += qdot; } { - // reaction 1111: CH3COCH3 + NEOC5H11 => CC8H17O - const amrex::Real k_f = 100000 * exp(-(5988.27832307616) * invT); - const amrex::Real qf = k_f * (sc[35] * sc[102]); + // reaction 1064: CC8H17O2 + IC8H18 => AC8H17 + CC8H17O2H + const amrex::Real k_f = 18140000 * exp(-(10280.7164823904) * invT); + const amrex::Real qf = k_f * (sc[107] * sc[116]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[35] -= qdot; - wdot[102] -= qdot; - wdot[119] += qdot; + wdot[107] -= qdot; + wdot[108] += qdot; + wdot[116] -= qdot; + wdot[118] += qdot; } { - // reaction 1112: AC8H17O2 <=> AC8H16OOH-A - const amrex::Real k_f = 75000000000 * exp(-(12077.1999793133) * invT); - const amrex::Real qf = k_f * (sc[114]); - const amrex::Real qr = k_f * exp(-(g_RT[114] - g_RT[120])) * (sc[120]); + // reaction 1065: AC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 + const amrex::Real k_f = 14400 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[108] * sc[118]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[114] -= qdot; - wdot[120] += qdot; + wdot[107] += qdot; + wdot[108] -= qdot; + wdot[116] += qdot; + wdot[118] -= qdot; } { - // reaction 1113: AC8H17O2 <=> AC8H16OOH-B - const amrex::Real k_f = 25000000000 * exp(-(10290.7808157065) * invT); - const amrex::Real qf = k_f * (sc[114]); - const amrex::Real qr = k_f * exp(-(g_RT[114] - g_RT[121])) * (sc[121]); + // reaction 1066: CC8H17O2 + IC8H18 => BC8H17 + CC8H17O2H + const amrex::Real k_f = 4032000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[107] * sc[116]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[114] -= qdot; - wdot[121] += qdot; + wdot[107] -= qdot; + wdot[109] += qdot; + wdot[116] -= qdot; + wdot[118] += qdot; } { - // reaction 1114: AC8H17O2 <=> AC8H16OOH-C - const amrex::Real k_f = 1563000000 * exp(-(8378.55748564858) * invT); - const amrex::Real qf = k_f * (sc[114]); - const amrex::Real qr = k_f * exp(-(g_RT[114] - g_RT[122])) * (sc[122]); + // reaction 1067: BC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 + const amrex::Real k_f = 14400 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[109] * sc[118]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[114] -= qdot; - wdot[122] += qdot; + wdot[107] += qdot; + wdot[109] -= qdot; + wdot[116] += qdot; + wdot[118] -= qdot; } { - // reaction 1115: BC8H17O2 <=> BC8H16OOH-A - const amrex::Real k_f = 112500000000 * exp(-(12077.1999793133) * invT); - const amrex::Real qf = k_f * (sc[115]); - const amrex::Real qr = k_f * exp(-(g_RT[115] - g_RT[123])) * (sc[123]); + // reaction 1068: CC8H17O2 + IC8H18 => CC8H17 + CC8H17O2H + const amrex::Real k_f = 2000000 * exp(-(8051.46665287552) * invT); + const amrex::Real qf = k_f * (sc[107] * sc[116]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[115] -= qdot; - wdot[123] += qdot; + wdot[107] -= qdot; + wdot[110] += qdot; + wdot[116] -= qdot; + wdot[118] += qdot; } { - // reaction 1116: BC8H17O2 <=> BC8H16OOH-D - const amrex::Real k_f = 75000000000 * exp(-(12077.1999793133) * invT); - const amrex::Real qf = k_f * (sc[115]); - const amrex::Real qr = k_f * exp(-(g_RT[115] - g_RT[124])) * (sc[124]); + // reaction 1069: CC8H17 + CC8H17O2H => CC8H17O2 + IC8H18 + const amrex::Real k_f = 14400 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[110] * sc[118]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[115] -= qdot; - wdot[124] += qdot; + wdot[107] += qdot; + wdot[110] -= qdot; + wdot[116] += qdot; + wdot[118] -= qdot; } { - // reaction 1117: CC8H17O2 <=> CC8H16OOH-A - const amrex::Real k_f = 14060000000 * exp(-(11045.6058144136) * invT); - const amrex::Real qf = k_f * (sc[116]); - const amrex::Real qr = k_f * exp(-(g_RT[116] - g_RT[125])) * (sc[125]); + // reaction 1070: CC8H17O2 + IC8H18 => CC8H17O2H + DC8H17 + const amrex::Real k_f = 12100000 * exp(-(10280.7164823904) * invT); + const amrex::Real qf = k_f * (sc[107] * sc[116]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; + wdot[107] -= qdot; + wdot[111] += qdot; wdot[116] -= qdot; - wdot[125] += qdot; - } - - { - // reaction 1118: DC8H17O2 <=> DC8H16OOH-B - const amrex::Real k_f = 25000000000 * exp(-(10290.7808157065) * invT); - const amrex::Real qf = k_f * (sc[117]); - const amrex::Real qr = k_f * exp(-(g_RT[117] - g_RT[127])) * (sc[127]); - const amrex::Real qdot = qf - qr; - wdot[117] -= qdot; - wdot[127] += qdot; + wdot[118] += qdot; } { - // reaction 1119: DC8H17O2 <=> DC8H16OOH-C - const amrex::Real k_f = 100000000000 * exp(-(11926.2349795719) * invT); - const amrex::Real qf = k_f * (sc[117]); - const amrex::Real qr = k_f * exp(-(g_RT[117] - g_RT[126])) * (sc[126]); + // reaction 1071: CC8H17O2H + DC8H17 => CC8H17O2 + IC8H18 + const amrex::Real k_f = 14400 * exp(-(7548.2499870708) * invT); + const amrex::Real qf = k_f * (sc[111] * sc[118]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[117] -= qdot; - wdot[126] += qdot; + wdot[107] += qdot; + wdot[111] -= qdot; + wdot[116] += qdot; + wdot[118] -= qdot; } { - // reaction 1120: BC8H17O2 <=> HO2 + IC8H16 - const amrex::Real k_f = - 8.53e+35 * exp((-7.22) * logT - (20878.4594642378) * invT); - const amrex::Real qf = k_f * (sc[115]); - const amrex::Real qr = k_f * exp(-(-g_RT[6] - g_RT[112] + g_RT[115])) * - (refCinv) * (sc[6] * sc[112]); + // reaction 1072: IC8H18 + O2CHO => AC8H17 + HO2CHO + const amrex::Real k_f = 25200000 * exp(-(10285.7486490485) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[107]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[112] += qdot; - wdot[115] -= qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[107] -= qdot; + wdot[108] += qdot; } { - // reaction 1121: CC8H17O2 <=> HO2 + IC8H16 + // reaction 1073: AC8H17 + HO2CHO => IC8H18 + O2CHO const amrex::Real k_f = - 1.0044e+39 * exp((-8.11) * logT - (21381.6761300425) * invT); - const amrex::Real qf = k_f * (sc[116]); - const amrex::Real qr = k_f * exp(-(-g_RT[6] - g_RT[112] + g_RT[116])) * - (refCinv) * (sc[6] * sc[112]); + 0.0005581 * exp((2.3) * logT - (1540.84943069405) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[108]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[112] += qdot; - wdot[116] -= qdot; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[107] += qdot; + wdot[108] -= qdot; } { - // reaction 1122: CC8H17O2 <=> HO2 + JC8H16 - const amrex::Real k_f = - 2.015e+43 * exp((-9.41) * logT - (21884.8927958473) * invT); - const amrex::Real qf = k_f * (sc[116]); - const amrex::Real qr = k_f * exp(-(-g_RT[6] - g_RT[113] + g_RT[116])) * - (refCinv) * (sc[6] * sc[113]); + // reaction 1074: IC8H18 + O2CHO => BC8H17 + HO2CHO + const amrex::Real k_f = 5600000 * exp(-(8901.90281808549) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[107]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[113] += qdot; - wdot[116] -= qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[107] -= qdot; + wdot[109] += qdot; } { - // reaction 1123: DC8H17O2 <=> HO2 + JC8H16 + // reaction 1075: BC8H17 + HO2CHO => IC8H18 + O2CHO const amrex::Real k_f = - 8.53e+35 * exp((-7.22) * logT - (20878.4594642378) * invT); - const amrex::Real qf = k_f * (sc[117]); - const amrex::Real qr = k_f * exp(-(-g_RT[6] - g_RT[113] + g_RT[117])) * - (refCinv) * (sc[6] * sc[113]); + 2.16e-05 * exp((2.66) * logT - (1412.02596424804) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[109]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[113] += qdot; - wdot[117] -= qdot; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[107] += qdot; + wdot[109] -= qdot; } { - // reaction 1124: AC8H16OOH-B => IC8ETERAB + OH - const amrex::Real k_f = 300000000000 * exp(-(7170.83748771726) * invT); - const amrex::Real qf = k_f * (sc[121]); + // reaction 1076: IC8H18 + O2CHO => CC8H17 + HO2CHO + const amrex::Real k_f = 2800000 * exp(-(8056.49881953356) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[121] -= qdot; - wdot[128] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[107] -= qdot; + wdot[110] += qdot; } { - // reaction 1125: AC8H16OOH-C => IC8ETERAC + OH - const amrex::Real k_f = 27375000000 * exp(-(3522.51666063304) * invT); - const amrex::Real qf = k_f * (sc[122]); + // reaction 1077: CC8H17 + HO2CHO => IC8H18 + O2CHO + const amrex::Real k_f = + 3.109e-06 * exp((2.88) * logT - (2331.40281267327) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[110]); const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[122] -= qdot; - wdot[129] += qdot; + const amrex::Real qdot = qf - qr; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[107] += qdot; + wdot[110] -= qdot; } { - // reaction 1126: BC8H16OOH-A => IC8ETERAB + OH - const amrex::Real k_f = 300000000000 * exp(-(7170.83748771726) * invT); - const amrex::Real qf = k_f * (sc[123]); + // reaction 1078: IC8H18 + O2CHO => DC8H17 + HO2CHO + const amrex::Real k_f = 16800000 * exp(-(10285.7486490485) * invT); + const amrex::Real qf = k_f * (sc[13] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[123] -= qdot; - wdot[128] += qdot; + wdot[12] += qdot; + wdot[13] -= qdot; + wdot[107] -= qdot; + wdot[111] += qdot; } { - // reaction 1127: BC8H16OOH-D => IC8ETERBD + OH - const amrex::Real k_f = 300000000000 * exp(-(7170.83748771726) * invT); - const amrex::Real qf = k_f * (sc[124]); + // reaction 1079: DC8H17 + HO2CHO => IC8H18 + O2CHO + const amrex::Real k_f = + 0.001114 * exp((2.3) * logT - (1943.42276333783) * invT); + const amrex::Real qf = k_f * (sc[12] * sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[124] -= qdot; - wdot[130] += qdot; + wdot[12] -= qdot; + wdot[13] += qdot; + wdot[107] += qdot; + wdot[111] -= qdot; } { - // reaction 1128: CC8H16OOH-A => IC8ETERAC + OH - const amrex::Real k_f = 27375000000 * exp(-(3522.51666063304) * invT); - const amrex::Real qf = k_f * (sc[125]); + // reaction 1080: IC4H6OH + IC8H18 => AC8H17 + IC4H7OH + const amrex::Real k_f = + 0.000705 * exp((3.3) * logT - (9983.81864956564) * invT); + const amrex::Real qf = k_f * (sc[71] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[125] -= qdot; - wdot[129] += qdot; + wdot[70] += qdot; + wdot[71] -= qdot; + wdot[107] -= qdot; + wdot[108] += qdot; } { - // reaction 1129: DC8H16OOH-B => IC8ETERBD + OH - const amrex::Real k_f = 300000000000 * exp(-(7170.83748771726) * invT); - const amrex::Real qf = k_f * (sc[127]); + // reaction 1081: AC8H17 + IC4H7OH => IC4H6OH + IC8H18 + const amrex::Real k_f = + 2.768e-07 * exp((3.903) * logT - (3283.9919610416) * invT); + const amrex::Real qf = k_f * (sc[70] * sc[108]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[127] -= qdot; - wdot[130] += qdot; + wdot[70] -= qdot; + wdot[71] += qdot; + wdot[107] += qdot; + wdot[108] -= qdot; } { - // reaction 1130: DC8H16OOH-C => HO2 + JC8H16 + // reaction 1082: IC4H6OH + IC8H18 => BC8H17 + IC4H7OH const amrex::Real k_f = - 1.883e+18 * exp((-1.821) * logT - (7528.12132043861) * invT); - const amrex::Real qf = k_f * (sc[126]); + 0.0001568 * exp((3.3) * logT - (9143.44681767176) * invT); + const amrex::Real qf = k_f * (sc[71] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] += qdot; - wdot[113] += qdot; - wdot[126] -= qdot; + wdot[70] += qdot; + wdot[71] -= qdot; + wdot[107] -= qdot; + wdot[109] += qdot; } { - // reaction 1131: HO2 + JC8H16 => DC8H16OOH-C - const amrex::Real k_f = 100000 * exp(-(4830.87999172531) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[113]); + // reaction 1083: BC8H17 + IC4H7OH => IC4H6OH + IC8H18 + const amrex::Real k_f = + 1.072e-08 * exp((4.264) * logT - (3698.64249366469) * invT); + const amrex::Real qf = k_f * (sc[70] * sc[109]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[113] -= qdot; - wdot[126] += qdot; + wdot[70] -= qdot; + wdot[71] += qdot; + wdot[107] += qdot; + wdot[109] -= qdot; } { - // reaction 1132: AC8H16OOH-A => CH2O + OH + XC7H14 + // reaction 1084: IC4H6OH + IC8H18 => CC8H17 + IC4H7OH const amrex::Real k_f = - 9.087e+17 * exp((-1.26) * logT - (14381.9323086989) * invT); - const amrex::Real qf = k_f * (sc[120]); + 8.44e-05 * exp((3.3) * logT - (8640.23015186704) * invT); + const amrex::Real qf = k_f * (sc[71] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[10] += qdot; - wdot[93] += qdot; - wdot[120] -= qdot; + wdot[70] += qdot; + wdot[71] -= qdot; + wdot[107] -= qdot; + wdot[110] += qdot; } { - // reaction 1133: AC8H16OOH-B => CH2O + OH + YC7H14 + // reaction 1085: CC8H17 + IC4H7OH => IC4H6OH + IC8H18 const amrex::Real k_f = - 1.252e+17 * exp((-1.08) * logT - (14195.7421423511) * invT); - const amrex::Real qf = k_f * (sc[121]); + 1.661e-09 * exp((4.484) * logT - (4855.03439168394) * invT); + const amrex::Real qf = k_f * (sc[70] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[10] += qdot; - wdot[94] += qdot; - wdot[121] -= qdot; + wdot[70] -= qdot; + wdot[71] += qdot; + wdot[107] += qdot; + wdot[110] -= qdot; } { - // reaction 1134: BC8H16OOH-A => IC3H7CHO + IC4H8 + OH + // reaction 1086: IC4H6OH + IC8H18 => DC8H17 + IC4H7OH const amrex::Real k_f = - 3.118e+21 * exp((-2.43) * logT - (13249.6948106383) * invT); - const amrex::Real qf = k_f * (sc[123]); + 0.00047 * exp((3.3) * logT - (9983.81864956564) * invT); + const amrex::Real qf = k_f * (sc[71] * sc[107]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[58] += qdot; - wdot[66] += qdot; - wdot[123] -= qdot; + wdot[70] += qdot; + wdot[71] -= qdot; + wdot[107] -= qdot; + wdot[111] += qdot; } { - // reaction 1135: BC8H16OOH-D => C3H6 + OH + TC4H9CHO + // reaction 1087: DC8H17 + IC4H7OH => IC4H6OH + IC8H18 const amrex::Real k_f = - 1.293e+21 * exp((-2.2) * logT - (16591.0534715816) * invT); - const amrex::Real qf = k_f * (sc[124]); + 5.526e-07 * exp((3.903) * logT - (3686.56529368538) * invT); + const amrex::Real qf = k_f * (sc[70] * sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[41] += qdot; - wdot[105] += qdot; - wdot[124] -= qdot; + wdot[70] -= qdot; + wdot[71] += qdot; + wdot[107] += qdot; + wdot[111] -= qdot; } { - // reaction 1136: AC8H16OOH-A => IC4H7OOH + TC4H9 + // reaction 1088: AC8H17O2 => AC8H17 + O2 const amrex::Real k_f = - 1.513e+24 * exp((-3.08) * logT - (13506.3353101987) * invT); - const amrex::Real qf = k_f * (sc[120]); + 3.465e+20 * exp((-1.653) * logT - (17974.8993025446) * invT); + const amrex::Real qf = k_f * (sc[114]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[57] += qdot; - wdot[76] += qdot; - wdot[120] -= qdot; + wdot[3] += qdot; + wdot[108] += qdot; + wdot[114] -= qdot; } { - // reaction 1137: IC4H7OOH + TC4H9 => AC8H16OOH-A - const amrex::Real k_f = 125000 * exp(-(6189.56498939805) * invT); - const amrex::Real qf = k_f * (sc[57] * sc[76]); + // reaction 1089: AC8H17 + O2 => AC8H17O2 + const amrex::Real k_f = 4520000; + const amrex::Real qf = k_f * (sc[3] * sc[108]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[57] -= qdot; - wdot[76] -= qdot; - wdot[120] += qdot; + wdot[3] -= qdot; + wdot[108] -= qdot; + wdot[114] += qdot; } { - // reaction 1138: AC8H16OOH-BO2 => AC8H16OOH-B + O2 + // reaction 1090: BC8H17O2 => BC8H17 + O2 const amrex::Real k_f = - 1.361e+23 * exp((-2.357) * logT - (18759.9173011999) * invT); - const amrex::Real qf = k_f * (sc[131]); + 1.046e+23 * exp((-2.323) * logT - (19544.9352998553) * invT); + const amrex::Real qf = k_f * (sc[115]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[121] += qdot; - wdot[131] -= qdot; + wdot[109] += qdot; + wdot[115] -= qdot; } { - // reaction 1139: AC8H16OOH-B + O2 => AC8H16OOH-BO2 + // reaction 1091: BC8H17 + O2 => BC8H17O2 const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc[121]); + const amrex::Real qf = k_f * (sc[3] * sc[109]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[121] -= qdot; - wdot[131] += qdot; + wdot[109] -= qdot; + wdot[115] += qdot; } { - // reaction 1140: BC8H16OOH-AO2 => BC8H16OOH-A + O2 + // reaction 1092: CC8H17O2 => CC8H17 + O2 const amrex::Real k_f = - 2.979e+20 * exp((-1.632) * logT - (17562.2616365847) * invT); - const amrex::Real qf = k_f * (sc[132]); + 3.62e+24 * exp((-2.56) * logT - (18120.832135628) * invT); + const amrex::Real qf = k_f * (sc[116]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[123] += qdot; - wdot[132] -= qdot; + wdot[110] += qdot; + wdot[116] -= qdot; } { - // reaction 1141: BC8H16OOH-A + O2 => BC8H16OOH-AO2 - const amrex::Real k_f = 4520000; - const amrex::Real qf = k_f * (sc[3] * sc[123]); + // reaction 1093: CC8H17 + O2 => CC8H17O2 + const amrex::Real k_f = 14100000; + const amrex::Real qf = k_f * (sc[3] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[123] -= qdot; - wdot[132] += qdot; + wdot[110] -= qdot; + wdot[116] += qdot; } { - // reaction 1142: BC8H16OOH-DO2 => BC8H16OOH-D + O2 + // reaction 1094: DC8H17O2 => DC8H17 + O2 const amrex::Real k_f = - 2.98e+20 * exp((-1.632) * logT - (17562.2616365847) * invT); - const amrex::Real qf = k_f * (sc[133]); + 3.465e+20 * exp((-1.653) * logT - (17572.3259699008) * invT); + const amrex::Real qf = k_f * (sc[117]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] += qdot; - wdot[124] += qdot; - wdot[133] -= qdot; + wdot[111] += qdot; + wdot[117] -= qdot; } { - // reaction 1143: BC8H16OOH-D + O2 => BC8H16OOH-DO2 + // reaction 1095: DC8H17 + O2 => DC8H17O2 const amrex::Real k_f = 4520000; - const amrex::Real qf = k_f * (sc[3] * sc[124]); + const amrex::Real qf = k_f * (sc[3] * sc[111]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[3] -= qdot; - wdot[124] -= qdot; - wdot[133] += qdot; + wdot[111] -= qdot; + wdot[117] += qdot; } { - // reaction 1144: CC8H16OOH-AO2 => CC8H16OOH-A + O2 + // reaction 1096: CC8H17 + CC8H17O2 => 2 CC8H17O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[110] * sc[116]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[110] -= qdot; + wdot[116] -= qdot; + wdot[119] += 2.000000 * qdot; + } + + { + // reaction 1097: 2 CC8H17O => CC8H17 + CC8H17O2 const amrex::Real k_f = - 3.355e+20 * exp((-1.647) * logT - (17974.8993025446) * invT); - const amrex::Real qf = k_f * (sc[134]); + 97970000000 * exp((-1.078) * logT - (15735.5851397136) * invT); + const amrex::Real qf = k_f * ((sc[119] * sc[119])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[125] += qdot; - wdot[134] -= qdot; + wdot[110] += qdot; + wdot[116] += qdot; + wdot[119] -= 2.000000 * qdot; } { - // reaction 1145: CC8H16OOH-A + O2 => CC8H16OOH-AO2 - const amrex::Real k_f = 4520000; - const amrex::Real qf = k_f * (sc[3] * sc[125]); + // reaction 1098: CC8H17 + HO2 => CC8H17O + OH + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[125] -= qdot; - wdot[134] += qdot; + wdot[4] += qdot; + wdot[6] -= qdot; + wdot[110] -= qdot; + wdot[119] += qdot; } { - // reaction 1146: DC8H16OOH-BO2 => DC8H16OOH-B + O2 + // reaction 1099: CC8H17O + OH => CC8H17 + HO2 const amrex::Real k_f = - 1.362e+23 * exp((-2.357) * logT - (19162.4906338437) * invT); - const amrex::Real qf = k_f * (sc[135]); + 4906000000000 * exp((-1.423) * logT - (13576.7856434113) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[119]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] += qdot; - wdot[127] += qdot; - wdot[135] -= qdot; + wdot[4] -= qdot; + wdot[6] += qdot; + wdot[110] += qdot; + wdot[119] -= qdot; } { - // reaction 1147: DC8H16OOH-B + O2 => DC8H16OOH-BO2 - const amrex::Real k_f = 7540000; - const amrex::Real qf = k_f * (sc[3] * sc[127]); + // reaction 1100: CC8H17 + CH3O2 => CC8H17O + CH3O + const amrex::Real k_f = 7000000 * exp(-(-503.21666580472) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[110]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[3] -= qdot; - wdot[127] -= qdot; - wdot[135] += qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + wdot[110] -= qdot; + wdot[119] += qdot; } { - // reaction 1148: AC8H16OOH-BO2 <=> IC8KETAB + OH - const amrex::Real k_f = 25000000000 * exp(-(10567.5499818991) * invT); - const amrex::Real qf = k_f * (sc[131]); - const amrex::Real qr = k_f * exp(-(-g_RT[4] + g_RT[131] - g_RT[136])) * - (refCinv) * (sc[4] * sc[136]); + // reaction 1101: CC8H17O + CH3O => CC8H17 + CH3O2 + const amrex::Real k_f = + 306900000000 * exp((-1.124) * logT - (15710.4243064233) * invT); + const amrex::Real qf = k_f * (sc[16] * sc[119]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[131] -= qdot; - wdot[136] += qdot; + wdot[16] -= qdot; + wdot[18] += qdot; + wdot[110] += qdot; + wdot[119] -= qdot; } { - // reaction 1149: BC8H16OOH-AO2 <=> IC8KETBA + OH - const amrex::Real k_f = 12500000000 * exp(-(8781.13081829236) * invT); - const amrex::Real qf = k_f * (sc[132]); - const amrex::Real qr = k_f * exp(-(-g_RT[4] + g_RT[132] - g_RT[137])) * - (refCinv) * (sc[4] * sc[137]); + // reaction 1102: CC8H17O2 + HO2 => CC8H17O2H + O2 + const amrex::Real k_f = 17500 * exp(-(-1648.03458051046) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[116]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[132] -= qdot; - wdot[137] += qdot; + wdot[3] += qdot; + wdot[6] -= qdot; + wdot[116] -= qdot; + wdot[118] += qdot; } { - // reaction 1150: BC8H16OOH-DO2 <=> IC8KETBD + OH - const amrex::Real k_f = 12500000000 * exp(-(8781.13081829236) * invT); - const amrex::Real qf = k_f * (sc[133]); - const amrex::Real qr = k_f * exp(-(-g_RT[4] + g_RT[133] - g_RT[138])) * - (refCinv) * (sc[4] * sc[138]); + // reaction 1103: CC8H17O2H + O2 => CC8H17O2 + HO2 + const amrex::Real k_f = + 37520000 * exp((-0.792) * logT - (16913.1121376966) * invT); + const amrex::Real qf = k_f * (sc[3] * sc[118]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[133] -= qdot; - wdot[138] += qdot; + wdot[3] -= qdot; + wdot[6] += qdot; + wdot[116] += qdot; + wdot[118] -= qdot; } { - // reaction 1151: DC8H16OOH-BO2 <=> IC8KETDB + OH - const amrex::Real k_f = 25000000000 * exp(-(10567.5499818991) * invT); - const amrex::Real qf = k_f * (sc[135]); - const amrex::Real qr = k_f * exp(-(-g_RT[4] + g_RT[135] - g_RT[139])) * - (refCinv) * (sc[4] * sc[139]); + // reaction 1104: CC8H17O2 + H2O2 => CC8H17O2H + HO2 + const amrex::Real k_f = 2400000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[7] * sc[116]); + const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[135] -= qdot; - wdot[139] += qdot; + wdot[6] += qdot; + wdot[7] -= qdot; + wdot[116] -= qdot; + wdot[118] += qdot; } { - // reaction 1152: IC8ETERAB + OH => H2O + HCO + YC7H14 - const amrex::Real k_f = 1250000; - const amrex::Real qf = k_f * (sc[4] * sc[128]); + // reaction 1105: CC8H17O2H + HO2 => CC8H17O2 + H2O2 + const amrex::Real k_f = 2400000 * exp(-(5032.1666580472) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[118]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[11] += qdot; - wdot[94] += qdot; - wdot[128] -= qdot; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[116] += qdot; + wdot[118] -= qdot; } { - // reaction 1153: IC8ETERAC + OH => H2O + IC4H8 + TC3H6CHO - const amrex::Real k_f = 1250000; - const amrex::Real qf = k_f * (sc[4] * sc[129]); + // reaction 1106: CC8H17O2 + CH3O2 => CC8H17O + CH3O + O2 + const amrex::Real k_f = + 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + const amrex::Real qf = k_f * (sc[18] * sc[116]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[58] += qdot; - wdot[67] += qdot; - wdot[129] -= qdot; + wdot[3] += qdot; + wdot[16] += qdot; + wdot[18] -= qdot; + wdot[116] -= qdot; + wdot[119] += qdot; } { - // reaction 1154: IC8ETERAC + OH => CH2O + H2O + YC7H13-Y2 - const amrex::Real k_f = 1250000; - const amrex::Real qf = k_f * (sc[4] * sc[129]); + // reaction 1107: 2 CC8H17O2 => 2 CC8H17O + O2 + const amrex::Real k_f = + 14000000000 * exp((-1.61) * logT - (935.982998396779) * invT); + const amrex::Real qf = k_f * ((sc[116] * sc[116])); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[10] += qdot; - wdot[96] += qdot; - wdot[129] -= qdot; + wdot[3] += qdot; + wdot[116] -= 2.000000 * qdot; + wdot[119] += 2.000000 * qdot; } { - // reaction 1155: IC8ETERBD + OH => C3H6 + H2O + TC4H9CO - const amrex::Real k_f = 1250000; - const amrex::Real qf = k_f * (sc[4] * sc[130]); + // reaction 1108: CC8H17O2H => CC8H17O + OH + const amrex::Real k_f = 1e+16 * exp(-(19625.4499663841) * invT); + const amrex::Real qf = k_f * (sc[118]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[41] += qdot; - wdot[106] += qdot; - wdot[130] -= qdot; + wdot[4] += qdot; + wdot[118] -= qdot; + wdot[119] += qdot; } { - // reaction 1156: HO2 + IC8ETERAB => H2O2 + HCO + YC7H14 - const amrex::Real k_f = 2500000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[128]); + // reaction 1109: CC8H17O + OH => CC8H17O2H + const amrex::Real k_f = + 12.73 * exp((1.929) * logT - (-2980.04909489555) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[119]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[11] += qdot; - wdot[94] += qdot; - wdot[128] -= qdot; + wdot[4] -= qdot; + wdot[118] += qdot; + wdot[119] -= qdot; } { - // reaction 1157: HO2 + IC8ETERAC => H2O2 + IC4H8 + TC3H6CHO - const amrex::Real k_f = 2500000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[129]); + // reaction 1110: CC8H17O => CH3COCH3 + NEOC5H11 + const amrex::Real k_f = + 1.206e+20 * exp((-1.671) * logT - (6209.69365603024) * invT); + const amrex::Real qf = k_f * (sc[119]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[58] += qdot; - wdot[67] += qdot; - wdot[129] -= qdot; + wdot[35] += qdot; + wdot[102] += qdot; + wdot[119] -= qdot; } { - // reaction 1158: HO2 + IC8ETERAC => CH2O + H2O2 + YC7H13-Y2 - const amrex::Real k_f = 2500000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[129]); + // reaction 1111: CH3COCH3 + NEOC5H11 => CC8H17O + const amrex::Real k_f = 100000 * exp(-(5988.27832307616) * invT); + const amrex::Real qf = k_f * (sc[35] * sc[102]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[10] += qdot; - wdot[96] += qdot; - wdot[129] -= qdot; + wdot[35] -= qdot; + wdot[102] -= qdot; + wdot[119] += qdot; } { - // reaction 1159: HO2 + IC8ETERBD => C3H6 + H2O2 + TC4H9CO - const amrex::Real k_f = 2500000 * exp(-(8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[6] * sc[130]); - const amrex::Real qr = 0.0; + // reaction 1112: AC8H17O2 <=> AC8H16OOH-A + const amrex::Real k_f = 75000000000 * exp(-(12077.1999793133) * invT); + const amrex::Real qf = k_f * (sc[114]); + const amrex::Real qr = k_f * exp(-(g_RT[114] - g_RT[120])) * (sc[120]); const amrex::Real qdot = qf - qr; - wdot[6] -= qdot; - wdot[7] += qdot; - wdot[41] += qdot; - wdot[106] += qdot; - wdot[130] -= qdot; + wdot[114] -= qdot; + wdot[120] += qdot; } { - // reaction 1160: IC8KETAB => IC3H7CHO + OH + TC3H6CHO - const amrex::Real k_f = 1e+16 * exp(-(19625.4499663841) * invT); - const amrex::Real qf = k_f * (sc[136]); - const amrex::Real qr = 0.0; + // reaction 1113: AC8H17O2 <=> AC8H16OOH-B + const amrex::Real k_f = 25000000000 * exp(-(10290.7808157065) * invT); + const amrex::Real qf = k_f * (sc[114]); + const amrex::Real qr = k_f * exp(-(g_RT[114] - g_RT[121])) * (sc[121]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[66] += qdot; - wdot[67] += qdot; - wdot[136] -= qdot; + wdot[114] -= qdot; + wdot[121] += qdot; + } + + { + // reaction 1114: AC8H17O2 <=> AC8H16OOH-C + const amrex::Real k_f = 1563000000 * exp(-(8378.55748564858) * invT); + const amrex::Real qf = k_f * (sc[114]); + const amrex::Real qr = k_f * exp(-(g_RT[114] - g_RT[122])) * (sc[122]); + const amrex::Real qdot = qf - qr; + wdot[114] -= qdot; + wdot[122] += qdot; + } + + { + // reaction 1115: BC8H17O2 <=> BC8H16OOH-A + const amrex::Real k_f = 112500000000 * exp(-(12077.1999793133) * invT); + const amrex::Real qf = k_f * (sc[115]); + const amrex::Real qr = k_f * exp(-(g_RT[115] - g_RT[123])) * (sc[123]); + const amrex::Real qdot = qf - qr; + wdot[115] -= qdot; + wdot[123] += qdot; + } + + { + // reaction 1116: BC8H17O2 <=> BC8H16OOH-D + const amrex::Real k_f = 75000000000 * exp(-(12077.1999793133) * invT); + const amrex::Real qf = k_f * (sc[115]); + const amrex::Real qr = k_f * exp(-(g_RT[115] - g_RT[124])) * (sc[124]); + const amrex::Real qdot = qf - qr; + wdot[115] -= qdot; + wdot[124] += qdot; } { - // reaction 1161: IC8KETBA => CH2O + IC3H7COC3H6-T + OH - const amrex::Real k_f = 1e+16 * exp(-(19625.4499663841) * invT); - const amrex::Real qf = k_f * (sc[137]); - const amrex::Real qr = 0.0; + // reaction 1117: CC8H17O2 <=> CC8H16OOH-A + const amrex::Real k_f = 14060000000 * exp(-(11045.6058144136) * invT); + const amrex::Real qf = k_f * (sc[116]); + const amrex::Real qr = k_f * exp(-(g_RT[116] - g_RT[125])) * (sc[125]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[10] += qdot; - wdot[137] -= qdot; - wdot[140] += qdot; + wdot[116] -= qdot; + wdot[125] += qdot; } { - // reaction 1162: IC8KETBD => CH2O + OH + TC4H9COC2H4S - const amrex::Real k_f = 1e+16 * exp(-(19625.4499663841) * invT); - const amrex::Real qf = k_f * (sc[138]); - const amrex::Real qr = 0.0; + // reaction 1118: DC8H17O2 <=> DC8H16OOH-B + const amrex::Real k_f = 25000000000 * exp(-(10290.7808157065) * invT); + const amrex::Real qf = k_f * (sc[117]); + const amrex::Real qr = k_f * exp(-(g_RT[117] - g_RT[127])) * (sc[127]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[10] += qdot; - wdot[138] -= qdot; - wdot[141] += qdot; + wdot[117] -= qdot; + wdot[127] += qdot; } { - // reaction 1163: IC8KETDB => CH3CHCHO + OH + TC4H9CHO - const amrex::Real k_f = 1e+16 * exp(-(19625.4499663841) * invT); - const amrex::Real qf = k_f * (sc[139]); - const amrex::Real qr = 0.0; + // reaction 1119: DC8H17O2 <=> DC8H16OOH-C + const amrex::Real k_f = 100000000000 * exp(-(11926.2349795719) * invT); + const amrex::Real qf = k_f * (sc[117]); + const amrex::Real qr = k_f * exp(-(g_RT[117] - g_RT[126])) * (sc[126]); const amrex::Real qdot = qf - qr; - wdot[4] += qdot; - wdot[87] += qdot; - wdot[105] += qdot; - wdot[139] -= qdot; + wdot[117] -= qdot; + wdot[126] += qdot; } { - // reaction 1164: IC3H7COC3H6-T => IC3H6CO + IC3H7 + // reaction 1120: BC8H17O2 <=> HO2 + IC8H16 const amrex::Real k_f = - 1.217e+17 * exp((-0.63) * logT - (21160.2607970885) * invT); - const amrex::Real qf = k_f * (sc[140]); - const amrex::Real qr = 0.0; + 8.53e+35 * exp((-7.22) * logT - (20878.4594642378) * invT); + const amrex::Real qf = k_f * (sc[115]); + const amrex::Real qr = k_f * exp(-(-g_RT[6] - g_RT[112] + g_RT[115])) * + (refCinv) * (sc[6] * sc[112]); const amrex::Real qdot = qf - qr; - wdot[40] += qdot; - wdot[75] += qdot; - wdot[140] -= qdot; + wdot[6] += qdot; + wdot[112] += qdot; + wdot[115] -= qdot; } { - // reaction 1165: IC3H6CO + IC3H7 => IC3H7COC3H6-T - const amrex::Real k_f = 100000 * exp(-(5988.27832307616) * invT); - const amrex::Real qf = k_f * (sc[40] * sc[75]); - const amrex::Real qr = 0.0; + // reaction 1121: CC8H17O2 <=> HO2 + IC8H16 + const amrex::Real k_f = + 1.0044e+39 * exp((-8.11) * logT - (21381.6761300425) * invT); + const amrex::Real qf = k_f * (sc[116]); + const amrex::Real qr = k_f * exp(-(-g_RT[6] - g_RT[112] + g_RT[116])) * + (refCinv) * (sc[6] * sc[112]); const amrex::Real qdot = qf - qr; - wdot[40] -= qdot; - wdot[75] -= qdot; - wdot[140] += qdot; + wdot[6] += qdot; + wdot[112] += qdot; + wdot[116] -= qdot; } { - // reaction 1166: TC4H9COC2H4S => CH3CHCO + TC4H9 + // reaction 1122: CC8H17O2 <=> HO2 + JC8H16 const amrex::Real k_f = - 4.6e+20 * exp((-1.89) * logT - (19248.0374670305) * invT); - const amrex::Real qf = k_f * (sc[141]); - const amrex::Real qr = 0.0; + 2.015e+43 * exp((-9.41) * logT - (21884.8927958473) * invT); + const amrex::Real qf = k_f * (sc[116]); + const amrex::Real qr = k_f * exp(-(-g_RT[6] - g_RT[113] + g_RT[116])) * + (refCinv) * (sc[6] * sc[113]); const amrex::Real qdot = qf - qr; - wdot[54] += qdot; - wdot[57] += qdot; - wdot[141] -= qdot; + wdot[6] += qdot; + wdot[113] += qdot; + wdot[116] -= qdot; } { - // reaction 1167: CH3CHCO + TC4H9 => TC4H9COC2H4S - const amrex::Real k_f = 100000 * exp(-(5334.09665753003) * invT); - const amrex::Real qf = k_f * (sc[54] * sc[57]); - const amrex::Real qr = 0.0; + // reaction 1123: DC8H17O2 <=> HO2 + JC8H16 + const amrex::Real k_f = + 8.53e+35 * exp((-7.22) * logT - (20878.4594642378) * invT); + const amrex::Real qf = k_f * (sc[117]); + const amrex::Real qr = k_f * exp(-(-g_RT[6] - g_RT[113] + g_RT[117])) * + (refCinv) * (sc[6] * sc[113]); const amrex::Real qdot = qf - qr; - wdot[54] -= qdot; - wdot[57] -= qdot; - wdot[141] += qdot; + wdot[6] += qdot; + wdot[113] += qdot; + wdot[117] -= qdot; } { - // reaction 1168: H2O + IC4H6OH => IC4H7OH + OH - const amrex::Real k_f = - 5.875 * exp((1.927) * logT - (15217.2719739347) * invT); - const amrex::Real qf = k_f * (sc[5] * sc[71]); + // reaction 1124: AC8H16OOH-B => IC8ETERAB + OH + const amrex::Real k_f = 300000000000 * exp(-(7170.83748771726) * invT); + const amrex::Real qf = k_f * (sc[121]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; wdot[4] += qdot; - wdot[5] -= qdot; - wdot[70] += qdot; - wdot[71] -= qdot; + wdot[121] -= qdot; + wdot[128] += qdot; } { - // reaction 1169: IC4H7OH + OH => H2O + IC4H6OH - const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); - const amrex::Real qf = k_f * (sc[4] * sc[70]); + // reaction 1125: AC8H16OOH-C => IC8ETERAC + OH + const amrex::Real k_f = 27375000000 * exp(-(3522.51666063304) * invT); + const amrex::Real qf = k_f * (sc[122]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[4] -= qdot; - wdot[5] += qdot; - wdot[70] -= qdot; - wdot[71] += qdot; + wdot[4] += qdot; + wdot[122] -= qdot; + wdot[129] += qdot; } { - // reaction 1170: CH4 + IC4H6OH => CH3 + IC4H7OH - const amrex::Real k_f = - 0.000357 * exp((3.087) * logT - (11508.5651469539) * invT); - const amrex::Real qf = k_f * (sc[19] * sc[71]); + // reaction 1126: BC8H16OOH-A => IC8ETERAB + OH + const amrex::Real k_f = 300000000000 * exp(-(7170.83748771726) * invT); + const amrex::Real qf = k_f * (sc[123]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] -= qdot; - wdot[20] += qdot; - wdot[70] += qdot; - wdot[71] -= qdot; + wdot[4] += qdot; + wdot[123] -= qdot; + wdot[128] += qdot; } { - // reaction 1171: CH3 + IC4H7OH => CH4 + IC4H6OH - const amrex::Real k_f = - 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); - const amrex::Real qf = k_f * (sc[20] * sc[70]); + // reaction 1127: BC8H16OOH-D => IC8ETERBD + OH + const amrex::Real k_f = 300000000000 * exp(-(7170.83748771726) * invT); + const amrex::Real qf = k_f * (sc[124]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[19] += qdot; - wdot[20] -= qdot; - wdot[70] -= qdot; - wdot[71] += qdot; + wdot[4] += qdot; + wdot[124] -= qdot; + wdot[130] += qdot; } { - // reaction 1172: C3H6 + IC4H6OH => C3H5-A + IC4H7OH - const amrex::Real k_f = - 0.0002508 * exp((3.168) * logT - (9379.95865059997) * invT); - const amrex::Real qf = k_f * (sc[41] * sc[71]); + // reaction 1128: CC8H16OOH-A => IC8ETERAC + OH + const amrex::Real k_f = 27375000000 * exp(-(3522.51666063304) * invT); + const amrex::Real qf = k_f * (sc[125]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] -= qdot; - wdot[42] += qdot; - wdot[70] += qdot; - wdot[71] -= qdot; + wdot[4] += qdot; + wdot[125] -= qdot; + wdot[129] += qdot; } { - // reaction 1173: C3H5-A + IC4H7OH => C3H6 + IC4H6OH - const amrex::Real k_f = - 0.000575 * exp((3.15) * logT - (9390.02298391607) * invT); - const amrex::Real qf = k_f * (sc[42] * sc[70]); + // reaction 1129: DC8H16OOH-B => IC8ETERBD + OH + const amrex::Real k_f = 300000000000 * exp(-(7170.83748771726) * invT); + const amrex::Real qf = k_f * (sc[127]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[41] += qdot; - wdot[42] -= qdot; - wdot[70] -= qdot; - wdot[71] += qdot; + wdot[4] += qdot; + wdot[127] -= qdot; + wdot[130] += qdot; } { - // reaction 1174: CH3CHO + IC4H6OH => CH3CO + IC4H7OH + // reaction 1130: DC8H16OOH-C => HO2 + JC8H16 const amrex::Real k_f = - 1357 * exp((1.4) * logT - (9027.70698453667) * invT); - const amrex::Real qf = k_f * (sc[28] * sc[71]); + 1.883e+18 * exp((-1.821) * logT - (7528.12132043861) * invT); + const amrex::Real qf = k_f * (sc[126]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] -= qdot; - wdot[29] += qdot; - wdot[70] += qdot; - wdot[71] -= qdot; + wdot[6] += qdot; + wdot[113] += qdot; + wdot[126] -= qdot; } { - // reaction 1175: CH3CO + IC4H7OH => CH3CHO + IC4H6OH - const amrex::Real k_f = 5.3 * exp((2) * logT - (8172.23865266865) * invT); - const amrex::Real qf = k_f * (sc[29] * sc[70]); + // reaction 1131: HO2 + JC8H16 => DC8H16OOH-C + const amrex::Real k_f = 100000 * exp(-(4830.87999172531) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[113]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[28] += qdot; - wdot[29] -= qdot; - wdot[70] -= qdot; - wdot[71] += qdot; + wdot[6] -= qdot; + wdot[113] -= qdot; + wdot[126] += qdot; } { - // reaction 1176: C3H5-A + CH2O => C3H6 + HCO - const amrex::Real k_f = 630 * exp((1.9) * logT - (9153.51115098785) * invT); - const amrex::Real qf = k_f * (sc[10] * sc[42]); + // reaction 1132: AC8H16OOH-A => CH2O + OH + XC7H14 + const amrex::Real k_f = + 9.087e+17 * exp((-1.26) * logT - (14381.9323086989) * invT); + const amrex::Real qf = k_f * (sc[120]); const amrex::Real qr = 0.0; const amrex::Real qdot = qf - qr; - wdot[10] -= qdot; - wdot[11] += qdot; - wdot[41] += qdot; - wdot[42] -= qdot; + wdot[4] += qdot; + wdot[10] += qdot; + wdot[93] += qdot; + wdot[120] -= qdot; } { - // reaction 1177: C3H6 + HCO => C3H5-A + CH2O + // reaction 1133: AC8H16OOH-B => CH2O + OH + YC7H14 const amrex::Real k_f = - 9.165 * exp((2.171) * logT - (8906.93498474354) * invT); - const amrex::Real qf = k_f * (sc[11] * sc[41]); + 1.252e+17 * exp((-1.08) * logT - (14195.7421423511) * invT); + const amrex::Real qf = k_f * (sc[121]); const amrex::Real qr = 0.0; - const amrex::Real qdot = qf - qr; - wdot[10] += qdot; - wdot[11] -= qdot; - wdot[41] -= qdot; - wdot[42] += qdot; - } -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 143; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 143; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[143]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 143; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 143; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 143; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[143]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - - // Compute conversion, see Eq 10 - for (int id = 0; id < 143; ++id) { - c[id] = x[id] * PORT; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 143; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[143]; // temporary storage - - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 143; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); - } - - // call productionRate - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 143; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[143]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 1.008000; // H - XW += x[1] * 2.016000; // H2 - XW += x[2] * 15.999000; // O - XW += x[3] * 31.998000; // O2 - XW += x[4] * 17.007000; // OH - XW += x[5] * 18.015000; // H2O - XW += x[6] * 33.006000; // HO2 - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 28.010000; // CO - XW += x[9] * 44.009000; // CO2 - XW += x[10] * 30.026000; // CH2O - XW += x[11] * 29.018000; // HCO - XW += x[12] * 62.024000; // HO2CHO - XW += x[13] * 61.016000; // O2CHO - XW += x[14] * 45.017000; // OCHO - XW += x[15] * 31.034000; // CH2OH - XW += x[16] * 31.034000; // CH3O - XW += x[17] * 48.041000; // CH3O2H - XW += x[18] * 47.033000; // CH3O2 - XW += x[19] * 16.043000; // CH4 - XW += x[20] * 15.035000; // CH3 - XW += x[21] * 14.027000; // CH2 - XW += x[22] * 14.027000; // CH2(S) - XW += x[23] * 30.070000; // C2H6 - XW += x[24] * 29.062000; // C2H5 - XW += x[25] * 28.054000; // C2H4 - XW += x[26] * 27.046000; // C2H3 - XW += x[27] * 26.038000; // C2H2 - XW += x[28] * 44.053000; // CH3CHO - XW += x[29] * 43.045000; // CH3CO - XW += x[30] * 42.037000; // CH2CO - XW += x[31] * 41.029000; // HCCO - XW += x[32] * 45.061000; // C2H5O - XW += x[33] * 61.060000; // C2H5O2 - XW += x[34] * 43.045000; // C2H3O1-2 - XW += x[35] * 58.080000; // CH3COCH3 - XW += x[36] * 57.072000; // CH3COCH2 - XW += x[37] * 56.064000; // C2H3CHO - XW += x[38] * 55.056000; // C2H3CO - XW += x[39] * 57.072000; // C2H5CO - XW += x[40] * 43.089000; // IC3H7 - XW += x[41] * 42.081000; // C3H6 - XW += x[42] * 41.073000; // C3H5-A - XW += x[43] * 41.073000; // C3H5-S - XW += x[44] * 41.073000; // C3H5-T - XW += x[45] * 40.065000; // C3H4-P - XW += x[46] * 40.065000; // C3H4-A - XW += x[47] * 39.057000; // C3H3 - XW += x[48] * 38.049000; // C3H2 - XW += x[49] * 57.072000; // C3H5O - XW += x[50] * 75.087000; // C3H6OOH2-1 - XW += x[51] * 107.085000; // C3H6OOH2-1O2 - XW += x[52] * 75.087000; // IC3H7O2 - XW += x[53] * 90.078000; // C3KET21 - XW += x[54] * 56.064000; // CH3CHCO - XW += x[55] * 57.116000; // SC4H9 - XW += x[56] * 57.116000; // IC4H9 - XW += x[57] * 57.116000; // TC4H9 - XW += x[58] * 56.108000; // IC4H8 - XW += x[59] * 55.100000; // IC4H7 - XW += x[60] * 89.114000; // TC4H9O2 - XW += x[61] * 89.114000; // IC4H9O2 - XW += x[62] * 89.114000; // IC4H8O2H-I - XW += x[63] * 73.115000; // TC4H9O - XW += x[64] * 90.122000; // TC4H9O2H - XW += x[65] * 71.099000; // IC4H7O - XW += x[66] * 72.107000; // IC3H7CHO - XW += x[67] * 71.099000; // TC3H6CHO - XW += x[68] * 121.112000; // IC4H8OOH-IO2 - XW += x[69] * 104.105000; // IC4KETII - XW += x[70] * 72.107000; // IC4H7OH - XW += x[71] * 71.099000; // IC4H6OH - XW += x[72] * 70.091000; // IC3H5CHO - XW += x[73] * 69.083000; // IC3H5CO - XW += x[74] * 87.098000; // TC3H6OCHO - XW += x[75] * 70.091000; // IC3H6CO - XW += x[76] * 88.106000; // IC4H7OOH - XW += x[77] * 103.097000; // TC3H6O2CHO - XW += x[78] * 57.072000; // CH2CCH2OH - XW += x[79] * 71.143000; // BC5H11 - XW += x[80] * 70.135000; // AC5H10 - XW += x[81] * 70.135000; // BC5H10 - XW += x[82] * 70.135000; // CC5H10 - XW += x[83] * 69.127000; // AC5H9-C - XW += x[84] * 69.127000; // CC5H9-B - XW += x[85] * 85.126000; // AC5H9O-C - XW += x[86] * 85.126000; // CC5H9O-B - XW += x[87] * 57.072000; // CH3CHCHO - XW += x[88] * 84.162000; // BC6H12 - XW += x[89] * 84.162000; // CC6H12 - XW += x[90] * 70.135000; // C5H10-2 - XW += x[91] * 55.100000; // IC4H7-I1 - XW += x[92] * 99.197000; // YC7H15 - XW += x[93] * 98.189000; // XC7H14 - XW += x[94] * 98.189000; // YC7H14 - XW += x[95] * 97.181000; // XC7H13-Z - XW += x[96] * 97.181000; // YC7H13-Y2 - XW += x[97] * 113.180000; // YC7H13O-Y2 - XW += x[98] * 131.195000; // YC7H15O2 - XW += x[99] * 82.146000; // ACC6H10 - XW += x[100] * 81.138000; // ACC6H9-A - XW += x[101] * 81.138000; // ACC6H9-D - XW += x[102] * 71.143000; // NEOC5H11 - XW += x[103] * 103.141000; // NEOC5H11O2 - XW += x[104] * 103.141000; // NEOC5H10OOH - XW += x[105] * 86.134000; // TC4H9CHO - XW += x[106] * 85.126000; // TC4H9CO - XW += x[107] * 114.232000; // IC8H18 - XW += x[108] * 113.224000; // AC8H17 - XW += x[109] * 113.224000; // BC8H17 - XW += x[110] * 113.224000; // CC8H17 - XW += x[111] * 113.224000; // DC8H17 - XW += x[112] * 112.216000; // IC8H16 - XW += x[113] * 112.216000; // JC8H16 - XW += x[114] * 145.222000; // AC8H17O2 - XW += x[115] * 145.222000; // BC8H17O2 - XW += x[116] * 145.222000; // CC8H17O2 - XW += x[117] * 145.222000; // DC8H17O2 - XW += x[118] * 146.230000; // CC8H17O2H - XW += x[119] * 129.223000; // CC8H17O - XW += x[120] * 145.222000; // AC8H16OOH-A - XW += x[121] * 145.222000; // AC8H16OOH-B - XW += x[122] * 145.222000; // AC8H16OOH-C - XW += x[123] * 145.222000; // BC8H16OOH-A - XW += x[124] * 145.222000; // BC8H16OOH-D - XW += x[125] * 145.222000; // CC8H16OOH-A - XW += x[126] * 145.222000; // DC8H16OOH-C - XW += x[127] * 145.222000; // DC8H16OOH-B - XW += x[128] * 128.215000; // IC8ETERAB - XW += x[129] * 128.215000; // IC8ETERAC - XW += x[130] * 128.215000; // IC8ETERBD - XW += x[131] * 177.220000; // AC8H16OOH-BO2 - XW += x[132] * 177.220000; // BC8H16OOH-AO2 - XW += x[133] * 177.220000; // BC8H16OOH-DO2 - XW += x[134] * 177.220000; // CC8H16OOH-AO2 - XW += x[135] * 177.220000; // DC8H16OOH-BO2 - XW += x[136] * 160.213000; // IC8KETAB - XW += x[137] * 160.213000; // IC8KETBA - XW += x[138] * 160.213000; // IC8KETBD - XW += x[139] * 160.213000; // IC8KETDB - XW += x[140] * 113.180000; // IC3H7COC3H6-T - XW += x[141] * 113.180000; // TC4H9COC2H4S - XW += x[142] * 28.014000; // N2 - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; - - // Compute conversion, see Eq 11 - for (int id = 0; id < 143; ++id) { - c[id] = x[id] * ROW; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] += qdot; + wdot[94] += qdot; + wdot[121] -= qdot; } - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 143; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 1134: BC8H16OOH-A => IC3H7CHO + IC4H8 + OH + const amrex::Real k_f = + 3.118e+21 * exp((-2.43) * logT - (13249.6948106383) * invT); + const amrex::Real qf = k_f * (sc[123]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[58] += qdot; + wdot[66] += qdot; + wdot[123] -= qdot; } -} - -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // H - kcharge[1] = 0; // H2 - kcharge[2] = 0; // O - kcharge[3] = 0; // O2 - kcharge[4] = 0; // OH - kcharge[5] = 0; // H2O - kcharge[6] = 0; // HO2 - kcharge[7] = 0; // H2O2 - kcharge[8] = 0; // CO - kcharge[9] = 0; // CO2 - kcharge[10] = 0; // CH2O - kcharge[11] = 0; // HCO - kcharge[12] = 0; // HO2CHO - kcharge[13] = 0; // O2CHO - kcharge[14] = 0; // OCHO - kcharge[15] = 0; // CH2OH - kcharge[16] = 0; // CH3O - kcharge[17] = 0; // CH3O2H - kcharge[18] = 0; // CH3O2 - kcharge[19] = 0; // CH4 - kcharge[20] = 0; // CH3 - kcharge[21] = 0; // CH2 - kcharge[22] = 0; // CH2(S) - kcharge[23] = 0; // C2H6 - kcharge[24] = 0; // C2H5 - kcharge[25] = 0; // C2H4 - kcharge[26] = 0; // C2H3 - kcharge[27] = 0; // C2H2 - kcharge[28] = 0; // CH3CHO - kcharge[29] = 0; // CH3CO - kcharge[30] = 0; // CH2CO - kcharge[31] = 0; // HCCO - kcharge[32] = 0; // C2H5O - kcharge[33] = 0; // C2H5O2 - kcharge[34] = 0; // C2H3O1-2 - kcharge[35] = 0; // CH3COCH3 - kcharge[36] = 0; // CH3COCH2 - kcharge[37] = 0; // C2H3CHO - kcharge[38] = 0; // C2H3CO - kcharge[39] = 0; // C2H5CO - kcharge[40] = 0; // IC3H7 - kcharge[41] = 0; // C3H6 - kcharge[42] = 0; // C3H5-A - kcharge[43] = 0; // C3H5-S - kcharge[44] = 0; // C3H5-T - kcharge[45] = 0; // C3H4-P - kcharge[46] = 0; // C3H4-A - kcharge[47] = 0; // C3H3 - kcharge[48] = 0; // C3H2 - kcharge[49] = 0; // C3H5O - kcharge[50] = 0; // C3H6OOH2-1 - kcharge[51] = 0; // C3H6OOH2-1O2 - kcharge[52] = 0; // IC3H7O2 - kcharge[53] = 0; // C3KET21 - kcharge[54] = 0; // CH3CHCO - kcharge[55] = 0; // SC4H9 - kcharge[56] = 0; // IC4H9 - kcharge[57] = 0; // TC4H9 - kcharge[58] = 0; // IC4H8 - kcharge[59] = 0; // IC4H7 - kcharge[60] = 0; // TC4H9O2 - kcharge[61] = 0; // IC4H9O2 - kcharge[62] = 0; // IC4H8O2H-I - kcharge[63] = 0; // TC4H9O - kcharge[64] = 0; // TC4H9O2H - kcharge[65] = 0; // IC4H7O - kcharge[66] = 0; // IC3H7CHO - kcharge[67] = 0; // TC3H6CHO - kcharge[68] = 0; // IC4H8OOH-IO2 - kcharge[69] = 0; // IC4KETII - kcharge[70] = 0; // IC4H7OH - kcharge[71] = 0; // IC4H6OH - kcharge[72] = 0; // IC3H5CHO - kcharge[73] = 0; // IC3H5CO - kcharge[74] = 0; // TC3H6OCHO - kcharge[75] = 0; // IC3H6CO - kcharge[76] = 0; // IC4H7OOH - kcharge[77] = 0; // TC3H6O2CHO - kcharge[78] = 0; // CH2CCH2OH - kcharge[79] = 0; // BC5H11 - kcharge[80] = 0; // AC5H10 - kcharge[81] = 0; // BC5H10 - kcharge[82] = 0; // CC5H10 - kcharge[83] = 0; // AC5H9-C - kcharge[84] = 0; // CC5H9-B - kcharge[85] = 0; // AC5H9O-C - kcharge[86] = 0; // CC5H9O-B - kcharge[87] = 0; // CH3CHCHO - kcharge[88] = 0; // BC6H12 - kcharge[89] = 0; // CC6H12 - kcharge[90] = 0; // C5H10-2 - kcharge[91] = 0; // IC4H7-I1 - kcharge[92] = 0; // YC7H15 - kcharge[93] = 0; // XC7H14 - kcharge[94] = 0; // YC7H14 - kcharge[95] = 0; // XC7H13-Z - kcharge[96] = 0; // YC7H13-Y2 - kcharge[97] = 0; // YC7H13O-Y2 - kcharge[98] = 0; // YC7H15O2 - kcharge[99] = 0; // ACC6H10 - kcharge[100] = 0; // ACC6H9-A - kcharge[101] = 0; // ACC6H9-D - kcharge[102] = 0; // NEOC5H11 - kcharge[103] = 0; // NEOC5H11O2 - kcharge[104] = 0; // NEOC5H10OOH - kcharge[105] = 0; // TC4H9CHO - kcharge[106] = 0; // TC4H9CO - kcharge[107] = 0; // IC8H18 - kcharge[108] = 0; // AC8H17 - kcharge[109] = 0; // BC8H17 - kcharge[110] = 0; // CC8H17 - kcharge[111] = 0; // DC8H17 - kcharge[112] = 0; // IC8H16 - kcharge[113] = 0; // JC8H16 - kcharge[114] = 0; // AC8H17O2 - kcharge[115] = 0; // BC8H17O2 - kcharge[116] = 0; // CC8H17O2 - kcharge[117] = 0; // DC8H17O2 - kcharge[118] = 0; // CC8H17O2H - kcharge[119] = 0; // CC8H17O - kcharge[120] = 0; // AC8H16OOH-A - kcharge[121] = 0; // AC8H16OOH-B - kcharge[122] = 0; // AC8H16OOH-C - kcharge[123] = 0; // BC8H16OOH-A - kcharge[124] = 0; // BC8H16OOH-D - kcharge[125] = 0; // CC8H16OOH-A - kcharge[126] = 0; // DC8H16OOH-C - kcharge[127] = 0; // DC8H16OOH-B - kcharge[128] = 0; // IC8ETERAB - kcharge[129] = 0; // IC8ETERAC - kcharge[130] = 0; // IC8ETERBD - kcharge[131] = 0; // AC8H16OOH-BO2 - kcharge[132] = 0; // BC8H16OOH-AO2 - kcharge[133] = 0; // BC8H16OOH-DO2 - kcharge[134] = 0; // CC8H16OOH-AO2 - kcharge[135] = 0; // DC8H16OOH-BO2 - kcharge[136] = 0; // IC8KETAB - kcharge[137] = 0; // IC8KETBA - kcharge[138] = 0; // IC8KETBD - kcharge[139] = 0; // IC8KETDB - kcharge[140] = 0; // IC3H7COC3H6-T - kcharge[141] = 0; // TC4H9COC2H4S - kcharge[142] = 0; // N2 -} -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ + { + // reaction 1135: BC8H16OOH-D => C3H6 + OH + TC4H9CHO + const amrex::Real k_f = + 1.293e+21 * exp((-2.2) * logT - (16591.0534715816) * invT); + const amrex::Real qf = k_f * (sc[124]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[41] += qdot; + wdot[105] += qdot; + wdot[124] -= qdot; + } - int kchrg[143]; - CKCHRG(kchrg); + { + // reaction 1136: AC8H16OOH-A => IC4H7OOH + TC4H9 + const amrex::Real k_f = + 1.513e+24 * exp((-3.08) * logT - (13506.3353101987) * invT); + const amrex::Real qf = k_f * (sc[120]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[57] += qdot; + wdot[76] += qdot; + wdot[120] -= qdot; + } - for (int id = 0; id < 143; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); + { + // reaction 1137: IC4H7OOH + TC4H9 => AC8H16OOH-A + const amrex::Real k_f = 125000 * exp(-(6189.56498939805) * invT); + const amrex::Real qf = k_f * (sc[57] * sc[76]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[57] -= qdot; + wdot[76] -= qdot; + wdot[120] += qdot; } -} -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; + { + // reaction 1138: AC8H16OOH-BO2 => AC8H16OOH-B + O2 + const amrex::Real k_f = + 1.361e+23 * exp((-2.357) * logT - (18759.9173011999) * invT); + const amrex::Real qf = k_f * (sc[131]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[121] += qdot; + wdot[131] -= qdot; + } - // species with no change at a midpoint T - // species 0: H - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; + { + // reaction 1139: AC8H16OOH-B + O2 => AC8H16OOH-BO2 + const amrex::Real k_f = 7540000; + const amrex::Real qf = k_f * (sc[3] * sc[121]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[121] -= qdot; + wdot[131] += qdot; + } - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: H2 - species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + - 1.65394880e-12 * T3; - // species 2: O - species[2] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + - 1.55627840e-12 * T3; - // species 3: O2 - species[3] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - - 3.50742160e-12 * T3; - // species 5: H2O - species[5] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - - 1.00263520e-11 * T3; - // species 6: HO2 - species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 7: H2O2 - species[7] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + - 9.88606000e-12 * T3; - // species 21: CH2 - species[21] = +1.15981900e-03 + 4.97917000e-07 * T + 2.64025080e-09 * T2 - - 2.93297400e-12 * T3; - // species 22: CH2(S) - species[22] = -1.69908900e-04 + 2.05073800e-06 * T + 7.47765300e-09 * T2 - - 7.92506400e-12 * T3; - // species 30: CH2CO - species[30] = +1.21187100e-02 - 4.69009200e-06 * T - 1.94000550e-08 * T2 + - 1.56225960e-11 * T3; - // species 31: HCCO - species[31] = +4.45347800e-03 + 4.53656600e-07 * T - 4.44628500e-09 * T2 + - 9.00296800e-13 * T3; - // species 47: C3H3 - species[47] = +1.10802800e-02 + 5.58664600e-07 * T - 1.64376360e-08 * T2 + - 7.79851600e-12 * T3; - // species 48: C3H2 - species[48] = +2.48257200e-02 - 9.18327400e-05 * T + 1.28040570e-07 * T2 - - 5.92860800e-11 * T3; - // species 142: N2 - species[142] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - } else { - // species 1: H2 - species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + - 6.33100800e-15 * T3; - // species 2: O - species[2] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - - 1.74722080e-15 * T3; - // species 3: O2 - species[3] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - - 4.54574000e-15 * T3; - // species 5: H2O - species[5] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - - 2.55664720e-14 * T3; - // species 6: HO2 - species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 7: H2O2 - species[7] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - - 5.72661600e-14 * T3; - // species 21: CH2 - species[21] = +1.93305700e-03 - 3.37403200e-07 * T - 3.02969700e-10 * T2 + - 7.23302400e-14 * T3; - // species 22: CH2(S) - species[22] = +2.06678800e-03 - 3.82823200e-07 * T - 3.31401900e-10 * T2 + - 8.08540000e-14 * T3; - // species 30: CH2CO - species[30] = +5.80484000e-03 - 3.84190800e-06 * T + 8.38345500e-10 * T2 - - 5.83547200e-14 * T3; - // species 31: HCCO - species[31] = +2.00040000e-03 - 4.05521400e-07 * T - 3.12339600e-10 * T2 + - 7.86066000e-14 * T3; - // species 47: C3H3 - species[47] = +4.35719500e-03 - 8.21813400e-07 * T - 7.10616900e-10 * T2 + - 1.75060800e-13 * T3; - // species 48: C3H2 - species[48] = +2.74874900e-03 - 8.74188600e-07 * T - 1.93667970e-10 * T2 + - 6.65554800e-14 * T3; - // species 142: N2 - species[142] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; + { + // reaction 1140: BC8H16OOH-AO2 => BC8H16OOH-A + O2 + const amrex::Real k_f = + 2.979e+20 * exp((-1.632) * logT - (17562.2616365847) * invT); + const amrex::Real qf = k_f * (sc[132]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[123] += qdot; + wdot[132] -= qdot; } - // species with midpoint at T=1710 kelvin - if (T < 1710) { - // species 4: OH - species[4] = +3.19255801e-04 - 6.16585434e-07 * T + 1.09322248e-09 * T2 - - 4.00781916e-13 * T3; - } else { - // species 4: OH - species[4] = +1.02994334e-03 - 4.65332954e-07 * T + 5.81252112e-11 * T2 - - 1.26303939e-15 * T3; + { + // reaction 1141: BC8H16OOH-A + O2 => BC8H16OOH-AO2 + const amrex::Real k_f = 4520000; + const amrex::Real qf = k_f * (sc[3] * sc[123]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[123] -= qdot; + wdot[132] += qdot; } - // species with midpoint at T=1429 kelvin - if (T < 1429) { - // species 8: CO - species[8] = +8.94419972e-04 - 6.49855126e-08 * T - 3.13799901e-10 * T2 + - 9.67862772e-14 * T3; - } else { - // species 8: CO - species[8] = +1.15948283e-03 - 6.76960724e-07 * T + 1.32420929e-10 * T2 - - 8.51448912e-15 * T3; + { + // reaction 1142: BC8H16OOH-DO2 => BC8H16OOH-D + O2 + const amrex::Real k_f = + 2.98e+20 * exp((-1.632) * logT - (17562.2616365847) * invT); + const amrex::Real qf = k_f * (sc[133]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[124] += qdot; + wdot[133] -= qdot; } - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 9: CO2 - species[9] = +8.24684987e-03 - 1.28543209e-05 * T + 7.63911072e-09 * T2 - - 1.64812177e-12 * T3; - // species 49: C3H5O - species[49] = +3.05579837e-02 - 3.61260552e-05 * T + 1.45845010e-08 * T2 - - 1.67941825e-12 * T3; - } else { - // species 9: CO2 - species[9] = +2.06006476e-03 - 1.46715065e-06 * T + 3.51013122e-10 * T2 - - 2.76691686e-14 * T3; - // species 49: C3H5O - species[49] = +1.14983720e-02 - 7.69291318e-06 * T + 1.76673104e-09 * T2 - - 1.35423169e-13 * T3; + { + // reaction 1143: BC8H16OOH-D + O2 => BC8H16OOH-DO2 + const amrex::Real k_f = 4520000; + const amrex::Real qf = k_f * (sc[3] * sc[124]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[124] -= qdot; + wdot[133] += qdot; } - // species with midpoint at T=1486 kelvin - if (T < 1486) { - // species 10: CH2O - species[10] = +3.04729496e-03 + 1.05021849e-05 * T - 1.53605784e-08 * T2 + - 5.08535180e-12 * T3; - } else { - // species 10: CH2O - species[10] = +5.09903417e-03 - 3.52860960e-06 * T + 8.28077637e-10 * T2 - - 6.43992168e-14 * T3; + { + // reaction 1144: CC8H16OOH-AO2 => CC8H16OOH-A + O2 + const amrex::Real k_f = + 3.355e+20 * exp((-1.647) * logT - (17974.8993025446) * invT); + const amrex::Real qf = k_f * (sc[134]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[125] += qdot; + wdot[134] -= qdot; } - // species with midpoint at T=1690 kelvin - if (T < 1690) { - // species 11: HCO - species[11] = +8.13269825e-04 + 6.26329402e-06 * T - 7.18434804e-09 * T2 + - 2.02757822e-12 * T3; - // species 14: OCHO - species[14] = +1.50082004e-02 - 2.19792282e-05 * T + 1.12103952e-08 * T2 - - 1.92405799e-12 * T3; - } else { - // species 11: HCO - species[11] = +3.52157719e-03 - 2.48272236e-06 * T + 5.91985932e-10 * T2 - - 4.66154464e-14 * T3; - // species 14: OCHO - species[14] = +3.75602932e-03 - 2.84020704e-06 * T + 7.09287600e-10 * T2 - - 5.76670604e-14 * T3; + { + // reaction 1145: CC8H16OOH-A + O2 => CC8H16OOH-AO2 + const amrex::Real k_f = 4520000; + const amrex::Real qf = k_f * (sc[3] * sc[125]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[125] -= qdot; + wdot[134] += qdot; } - // species with midpoint at T=1378 kelvin - if (T < 1378) { - // species 12: HO2CHO - species[12] = +2.19706380e-02 - 3.37411092e-05 * T + 1.87683658e-08 * T2 - - 3.64658337e-12 * T3; - // species 79: BC5H11 - species[79] = +4.30754444e-02 - 2.86030978e-05 * T - 3.13235109e-09 * T2 + - 4.24418636e-12 * T3; - } else { - // species 12: HO2CHO - species[12] = +4.64663708e-03 - 3.34461044e-06 * T + 8.05873239e-10 * T2 - - 6.38380928e-14 * T3; - // species 79: BC5H11 - species[79] = +2.54963909e-02 - 1.75626431e-05 * T + 4.10833473e-09 * T2 - - 3.18771608e-13 * T3; + { + // reaction 1146: DC8H16OOH-BO2 => DC8H16OOH-B + O2 + const amrex::Real k_f = + 1.362e+23 * exp((-2.357) * logT - (19162.4906338437) * invT); + const amrex::Real qf = k_f * (sc[135]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] += qdot; + wdot[127] += qdot; + wdot[135] -= qdot; } - // species with midpoint at T=1368 kelvin - if (T < 1368) { - // species 13: O2CHO - species[13] = +1.06002279e-02 - 1.05142670e-05 * T + 3.05150178e-09 * T2 - - 1.14995041e-13 * T3; - } else { - // species 13: O2CHO - species[13] = +4.63312951e-03 - 3.27387990e-06 * T + 7.79120079e-10 * T2 - - 6.11858796e-14 * T3; + { + // reaction 1147: DC8H16OOH-B + O2 => DC8H16OOH-BO2 + const amrex::Real k_f = 7540000; + const amrex::Real qf = k_f * (sc[3] * sc[127]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[3] -= qdot; + wdot[127] -= qdot; + wdot[135] += qdot; } - // species with midpoint at T=1399 kelvin - if (T < 1399) { - // species 15: CH2OH - species[15] = +1.19335634e-02 - 1.74500261e-05 * T + 1.14834316e-08 * T2 - - 2.89155180e-12 * T3; - } else { - // species 15: CH2OH - species[15] = +5.66185244e-03 - 3.74942272e-06 * T + 8.53325814e-10 * T2 - - 6.49199192e-14 * T3; + { + // reaction 1148: AC8H16OOH-BO2 <=> IC8KETAB + OH + const amrex::Real k_f = 25000000000 * exp(-(10567.5499818991) * invT); + const amrex::Real qf = k_f * (sc[131]); + const amrex::Real qr = k_f * exp(-(-g_RT[4] + g_RT[131] - g_RT[136])) * + (refCinv) * (sc[4] * sc[136]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[131] -= qdot; + wdot[136] += qdot; } - // species with midpoint at T=1509 kelvin - if (T < 1509) { - // species 16: CH3O - species[16] = +8.53178586e-03 + 2.04333248e-06 * T - 1.02314075e-08 * T2 + - 3.97876415e-12 * T3; - } else { - // species 16: CH3O - species[16] = +6.90830683e-03 - 4.68809552e-06 * T + 1.08598371e-09 * T2 - - 8.37014164e-14 * T3; + { + // reaction 1149: BC8H16OOH-AO2 <=> IC8KETBA + OH + const amrex::Real k_f = 12500000000 * exp(-(8781.13081829236) * invT); + const amrex::Real qf = k_f * (sc[132]); + const amrex::Real qr = k_f * exp(-(-g_RT[4] + g_RT[132] - g_RT[137])) * + (refCinv) * (sc[4] * sc[137]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[132] -= qdot; + wdot[137] += qdot; } - // species with midpoint at T=1367 kelvin - if (T < 1367) { - // species 17: CH3O2H - species[17] = +1.86096249e-02 - 1.69633082e-05 * T + 3.01162353e-09 * T2 + - 6.86449716e-13 * T3; - } else { - // species 17: CH3O2H - species[17] = +8.09427218e-03 - 5.71686548e-06 * T + 1.36010926e-09 * T2 - - 1.06792283e-13 * T3; + { + // reaction 1150: BC8H16OOH-DO2 <=> IC8KETBD + OH + const amrex::Real k_f = 12500000000 * exp(-(8781.13081829236) * invT); + const amrex::Real qf = k_f * (sc[133]); + const amrex::Real qr = k_f * exp(-(-g_RT[4] + g_RT[133] - g_RT[138])) * + (refCinv) * (sc[4] * sc[138]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[133] -= qdot; + wdot[138] += qdot; } - // species with midpoint at T=1365 kelvin - if (T < 1365) { - // species 18: CH3O2 - species[18] = +9.80784660e-03 - 7.81881248e-07 * T - 6.69217806e-09 * T2 + - 2.57324328e-12 * T3; - } else { - // species 18: CH3O2 - species[18] = +7.92089358e-03 - 5.53203826e-06 * T + 1.30608189e-09 * T2 - - 1.01993905e-13 * T3; + { + // reaction 1151: DC8H16OOH-BO2 <=> IC8KETDB + OH + const amrex::Real k_f = 25000000000 * exp(-(10567.5499818991) * invT); + const amrex::Real qf = k_f * (sc[135]); + const amrex::Real qr = k_f * exp(-(-g_RT[4] + g_RT[135] - g_RT[139])) * + (refCinv) * (sc[4] * sc[139]); + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[135] -= qdot; + wdot[139] += qdot; } - // species with midpoint at T=1462 kelvin - if (T < 1462) { - // species 19: CH4 - species[19] = -2.50293289e-03 + 3.80493068e-05 * T - 4.40613759e-08 * T2 + - 1.37516461e-11 * T3; - // species 86: CC5H9O-B - species[86] = +4.36720049e-02 - 1.39671506e-05 * T - 3.14758713e-08 * T2 + - 1.55672641e-11 * T3; - } else { - // species 19: CH4 - species[19] = +7.44330845e-03 - 5.27743800e-06 * T + 1.25873281e-09 * T2 - - 9.90032200e-14 * T3; - // species 86: CC5H9O-B - species[86] = +1.80406173e-02 - 1.30036548e-05 * T + 3.13601136e-09 * T2 - - 2.48574399e-13 * T3; + { + // reaction 1152: IC8ETERAB + OH => H2O + HCO + YC7H14 + const amrex::Real k_f = 1250000; + const amrex::Real qf = k_f * (sc[4] * sc[128]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[11] += qdot; + wdot[94] += qdot; + wdot[128] -= qdot; } - // species with midpoint at T=1389 kelvin - if (T < 1389) { - // species 20: CH3 - species[20] = +4.07752664e-03 + 6.39661988e-07 * T - 2.84300817e-09 * T2 + - 8.87312664e-13 * T3; - // species 67: TC3H6CHO - species[67] = +4.14869677e-02 - 5.33631402e-05 * T + 2.70459483e-08 * T2 - - 5.11482532e-12 * T3; - // species 88: BC6H12 - species[88] = +6.41016647e-02 - 7.70104034e-05 * T + 3.52794654e-08 * T2 - - 5.84873172e-12 * T3; - // species 90: C5H10-2 - species[90] = +5.39629918e-02 - 6.47017476e-05 * T + 2.93224811e-08 * T2 - - 4.74138672e-12 * T3; - // species 91: IC4H7-I1 - species[91] = +3.54486107e-02 - 4.26209898e-05 * T + 2.02020148e-08 * T2 - - 3.61266536e-12 * T3; - // species 96: YC7H13-Y2 - species[96] = +7.20691145e-02 - 8.40467832e-05 * T + 3.60150264e-08 * T2 - - 5.30420856e-12 * T3; - // species 122: AC8H16OOH-C - species[122] = +1.01363546e-01 - 1.30700599e-04 * T + 6.37460445e-08 * T2 - - 1.11781060e-11 * T3; - // species 126: DC8H16OOH-C - species[126] = +1.01363546e-01 - 1.30700599e-04 * T + 6.37460445e-08 * T2 - - 1.11781060e-11 * T3; - } else { - // species 20: CH3 - species[20] = +5.11412613e-03 - 3.35264100e-06 * T + 7.57485522e-10 * T2 - - 5.73211692e-14 * T3; - // species 67: TC3H6CHO - species[67] = +1.66391865e-02 - 1.13691525e-05 * T + 2.64542505e-09 * T2 - - 2.04516064e-13 * T3; - // species 88: BC6H12 - species[88] = +2.73143455e-02 - 1.86565081e-05 * T + 4.33991097e-09 * T2 - - 3.35447697e-13 * T3; - // species 90: C5H10-2 - species[90] = +2.28348272e-02 - 1.55725367e-05 * T + 3.61882473e-09 * T2 - - 2.79518393e-13 * T3; - // species 91: IC4H7-I1 - species[91] = +1.57810049e-02 - 1.07683923e-05 * T + 2.50308036e-09 * T2 - - 1.93360592e-13 * T3; - // species 96: YC7H13-Y2 - species[96] = +3.07074105e-02 - 2.11060936e-05 * T + 4.93037877e-09 * T2 - - 3.82199891e-13 * T3; - // species 122: AC8H16OOH-C - species[122] = +3.73278652e-02 - 2.58342168e-05 * T + 6.06350766e-09 * T2 - - 4.71620572e-13 * T3; - // species 126: DC8H16OOH-C - species[126] = +3.73278652e-02 - 2.58342168e-05 * T + 6.06350766e-09 * T2 - - 4.71620572e-13 * T3; + { + // reaction 1153: IC8ETERAC + OH => H2O + IC4H8 + TC3H6CHO + const amrex::Real k_f = 1250000; + const amrex::Real qf = k_f * (sc[4] * sc[129]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[58] += qdot; + wdot[67] += qdot; + wdot[129] -= qdot; } - // species with midpoint at T=1383 kelvin - if (T < 1383) { - // species 23: C2H6 - species[23] = +2.40569127e-02 - 2.30311824e-05 * T + 7.45998714e-09 * T2 - - 7.13375776e-13 * T3; - } else { - // species 23: C2H6 - species[23] = +1.30382837e-02 - 8.96207884e-06 * T + 2.09328628e-09 * T2 - - 1.62242541e-13 * T3; + { + // reaction 1154: IC8ETERAC + OH => CH2O + H2O + YC7H13-Y2 + const amrex::Real k_f = 1250000; + const amrex::Real qf = k_f * (sc[4] * sc[129]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[10] += qdot; + wdot[96] += qdot; + wdot[129] -= qdot; } - // species with midpoint at T=1387 kelvin - if (T < 1387) { - // species 24: C2H5 - species[24] = +1.76656753e-02 - 1.22985312e-05 * T - 9.03430398e-10 * T2 + - 1.75447110e-12 * T3; - // species 33: C2H5O2 - species[33] = +2.61836362e-02 - 3.36612386e-05 * T + 1.82624788e-08 * T2 - - 3.82920816e-12 * T3; - // species 61: IC4H9O2 - species[61] = +5.45388311e-02 - 7.34003186e-05 * T + 4.02393126e-08 * T2 - - 8.46967172e-12 * T3; - // species 69: IC4KETII - species[69] = +6.10622345e-02 - 8.99422646e-05 * T + 5.11543962e-08 * T2 - - 1.06379441e-11 * T3; - } else { - // species 24: C2H5 - species[24] = +1.03076793e-02 - 6.93688792e-06 * T + 1.59749777e-09 * T2 - - 1.22605060e-13 * T3; - // species 33: C2H5O2 - species[33] = +1.18767163e-02 - 7.75366100e-06 * T + 1.74963226e-09 * T2 - - 1.32402690e-13 * T3; - // species 61: IC4H9O2 - species[61] = +2.13534740e-02 - 1.47800221e-05 * T + 3.46873233e-09 * T2 - - 2.69763218e-13 * T3; - // species 69: IC4KETII - species[69] = +1.82377395e-02 - 1.27781721e-05 * T + 3.02404713e-09 * T2 - - 2.36576140e-13 * T3; + { + // reaction 1155: IC8ETERBD + OH => C3H6 + H2O + TC4H9CO + const amrex::Real k_f = 1250000; + const amrex::Real qf = k_f * (sc[4] * sc[130]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[41] += qdot; + wdot[106] += qdot; + wdot[130] -= qdot; } - // species with midpoint at T=1395 kelvin - if (T < 1395) { - // species 25: C2H4 - species[25] = +1.96334647e-02 - 2.33666428e-05 * T + 1.09273936e-08 * T2 - - 1.90977086e-12 * T3; - // species 26: C2H3 - species[26] = +1.56258370e-02 - 2.15607758e-05 * T + 1.25416390e-08 * T2 - - 2.80544145e-12 * T3; - // species 85: AC5H9O-C - species[85] = +6.90797467e-02 - 1.09419607e-04 * T + 6.63188727e-08 * T2 - - 1.43227126e-11 * T3; - // species 99: ACC6H10 - species[99] = +6.76164058e-02 - 1.04338305e-04 * T + 6.53961207e-08 * T2 - - 1.51624604e-11 * T3; - // species 123: BC8H16OOH-A - species[123] = +1.26635635e-01 - 2.04853418e-04 * T + 1.29767314e-07 * T2 - - 2.97996039e-11 * T3; - // species 124: BC8H16OOH-D - species[124] = +1.26635635e-01 - 2.04853418e-04 * T + 1.29767314e-07 * T2 - - 2.97996039e-11 * T3; - // species 139: IC8KETDB - species[139] = +1.26354081e-01 - 2.00314162e-04 * T + 1.22352112e-07 * T2 - - 2.69527516e-11 * T3; - } else { - // species 25: C2H4 - species[25] = +8.96137303e-03 - 6.09737772e-06 * T + 1.41439657e-09 * T2 - - 1.09095837e-13 * T3; - // species 26: C2H3 - species[26] = +6.58316278e-03 - 4.47525848e-06 * T + 1.03741014e-09 * T2 - - 7.99761960e-14 * T3; - // species 85: AC5H9O-C - species[85] = +1.84066669e-02 - 1.22700269e-05 * T + 2.81149902e-09 * T2 - - 2.15188680e-13 * T3; - // species 99: ACC6H10 - species[99] = +2.28897637e-02 - 1.56338088e-05 * T + 3.63639975e-09 * T2 - - 2.81039496e-13 * T3; - // species 123: BC8H16OOH-A - species[123] = +3.54521526e-02 - 2.45521394e-05 * T + 5.76526806e-09 * T2 - - 4.48574676e-13 * T3; - // species 124: BC8H16OOH-D - species[124] = +3.54521526e-02 - 2.45521394e-05 * T + 5.76526806e-09 * T2 - - 4.48574676e-13 * T3; - // species 139: IC8KETDB - species[139] = +3.41135713e-02 - 2.37139226e-05 * T + 5.58294522e-09 * T2 - - 4.35197748e-13 * T3; + { + // reaction 1156: HO2 + IC8ETERAB => H2O2 + HCO + YC7H14 + const amrex::Real k_f = 2500000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[128]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[11] += qdot; + wdot[94] += qdot; + wdot[128] -= qdot; } - // species with midpoint at T=1407 kelvin - if (T < 1407) { - // species 27: C2H2 - species[27] = +1.46568506e-02 - 3.05894126e-05 * T + 2.49289728e-08 * T2 - - 6.91728700e-12 * T3; - // species 50: C3H6OOH2-1 - species[50] = +4.69220394e-02 - 7.80561662e-05 * T + 5.17144359e-08 * T2 - - 1.23187592e-11 * T3; - } else { - // species 27: C2H2 - species[27] = +4.25992930e-03 - 2.74967046e-06 * T + 6.14153892e-10 * T2 - - 4.60766960e-14 * T3; - // species 50: C3H6OOH2-1 - species[50] = +1.43382450e-02 - 9.56008954e-06 * T + 2.18739940e-09 * T2 - - 1.67104789e-13 * T3; + { + // reaction 1157: HO2 + IC8ETERAC => H2O2 + IC4H8 + TC3H6CHO + const amrex::Real k_f = 2500000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[129]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[58] += qdot; + wdot[67] += qdot; + wdot[129] -= qdot; } - // species with midpoint at T=1377 kelvin - if (T < 1377) { - // species 28: CH3CHO - species[28] = +1.84475161e-02 - 1.44827632e-05 * T + 7.03093683e-10 * T2 + - 1.34217556e-12 * T3; - } else { - // species 28: CH3CHO - species[28] = +9.67897787e-03 - 6.63683908e-06 * T + 1.54807770e-09 * T2 - - 1.19890361e-13 * T3; + { + // reaction 1158: HO2 + IC8ETERAC => CH2O + H2O2 + YC7H13-Y2 + const amrex::Real k_f = 2500000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[129]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[10] += qdot; + wdot[96] += qdot; + wdot[129] -= qdot; } - // species with midpoint at T=1371 kelvin - if (T < 1371) { - // species 29: CH3CO - species[29] = +1.37152173e-02 - 8.57214952e-06 * T - 2.31505283e-09 * T2 + - 1.93534552e-12 * T3; - // species 53: C3KET21 - species[53] = +3.57076837e-02 - 3.89424108e-05 * T + 1.41208629e-08 * T2 - - 1.47901523e-12 * T3; - } else { - // species 29: CH3CO - species[29] = +7.55308669e-03 - 5.19933568e-06 * T + 1.21600498e-09 * T2 - - 9.43504656e-14 * T3; - // species 53: C3KET21 - species[53] = +1.44059342e-02 - 1.01761616e-05 * T + 2.42122836e-09 * T2 - - 1.90118260e-13 * T3; + { + // reaction 1159: HO2 + IC8ETERBD => C3H6 + H2O2 + TC4H9CO + const amrex::Real k_f = 2500000 * exp(-(8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[6] * sc[130]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[6] -= qdot; + wdot[7] += qdot; + wdot[41] += qdot; + wdot[106] += qdot; + wdot[130] -= qdot; } - // species with midpoint at T=1393 kelvin - if (T < 1393) { - // species 32: C2H5O - species[32] = +2.86500918e-02 - 3.67714016e-05 * T + 1.80928854e-08 * T2 - - 3.21825057e-12 * T3; - // species 37: C2H3CHO - species[37] = +3.54321417e-02 - 5.89872648e-05 * T + 3.84300372e-08 * T2 - - 9.04576432e-12 * T3; - // species 59: IC4H7 - species[59] = +4.36495730e-02 - 6.32771754e-05 * T + 3.71954949e-08 * T2 - - 8.17513440e-12 * T3; - // species 82: CC5H10 - species[82] = +6.07709466e-02 - 8.43185152e-05 * T + 4.68311916e-08 * T2 - - 9.72571064e-12 * T3; - // species 89: CC6H12 - species[89] = +6.85974519e-02 - 8.79763348e-05 * T + 4.41875715e-08 * T2 - - 8.23178020e-12 * T3; - // species 104: NEOC5H10OOH - species[104] = +7.95912576e-02 - 1.24753143e-04 * T + 7.61681886e-08 * T2 - - 1.69032442e-11 * T3; - // species 109: BC8H17 - species[109] = +1.02318896e-01 - 1.36971775e-04 * T + 6.90551820e-08 * T2 - - 1.22805232e-11 * T3; - // species 114: AC8H17O2 - species[114] = +1.14754903e-01 - 1.70120944e-04 * T + 1.00212281e-07 * T2 - - 2.18069291e-11 * T3; - // species 117: DC8H17O2 - species[117] = +1.14754903e-01 - 1.70120944e-04 * T + 1.00212281e-07 * T2 - - 2.18069291e-11 * T3; - // species 131: AC8H16OOH-BO2 - species[131] = +1.32762515e-01 - 2.14807256e-04 * T + 1.36393466e-07 * T2 - - 3.14790752e-11 * T3; - // species 132: BC8H16OOH-AO2 - species[132] = +1.32762515e-01 - 2.14807256e-04 * T + 1.36393466e-07 * T2 - - 3.14790752e-11 * T3; - // species 133: BC8H16OOH-DO2 - species[133] = +1.32762515e-01 - 2.14807256e-04 * T + 1.36393466e-07 * T2 - - 3.14790752e-11 * T3; - // species 135: DC8H16OOH-BO2 - species[135] = +1.32762515e-01 - 2.14807256e-04 * T + 1.36393466e-07 * T2 - - 3.14790752e-11 * T3; - // species 137: IC8KETBA - species[137] = +1.27159677e-01 - 2.01465244e-04 * T + 1.24010383e-07 * T2 - - 2.76954630e-11 * T3; - // species 138: IC8KETBD - species[138] = +1.27159677e-01 - 2.01465244e-04 * T + 1.24010383e-07 * T2 - - 2.76954630e-11 * T3; - } else { - // species 32: C2H5O - species[32] = +1.10885879e-02 - 7.57616744e-06 * T + 1.76284042e-09 * T2 - - 1.36285156e-13 * T3; - // species 37: C2H3CHO - species[37] = +9.48963321e-03 - 6.58621058e-06 * T + 1.54883761e-09 * T2 - - 1.20634916e-13 * T3; - // species 59: IC4H7 - species[59] = +1.57681299e-02 - 1.07707772e-05 * T + 2.50551878e-09 * T2 - - 1.93656433e-13 * T3; - // species 82: CC5H10 - species[82] = +2.25422061e-02 - 1.54410600e-05 * T + 3.59875812e-09 * T2 - - 2.78527098e-13 * T3; - // species 89: CC6H12 - species[89] = +2.74904466e-02 - 1.88442774e-05 * T + 4.39392687e-09 * T2 - - 3.40171029e-13 * T3; - // species 104: NEOC5H10OOH - species[104] = +2.26535559e-02 - 1.57408879e-05 * T + 3.70459383e-09 * T2 - - 2.88699788e-13 * T3; - // species 109: BC8H17 - species[109] = +3.55420752e-02 - 2.41041968e-05 * T + 5.58268071e-09 * T2 - - 4.30287576e-13 * T3; - // species 114: AC8H17O2 - species[114] = +3.78729072e-02 - 2.60936766e-05 * T + 6.10572639e-09 * T2 - - 4.73885068e-13 * T3; - // species 117: DC8H17O2 - species[117] = +3.78729072e-02 - 2.60936766e-05 * T + 6.10572639e-09 * T2 - - 4.73885068e-13 * T3; - // species 131: AC8H16OOH-BO2 - species[131] = +3.70741924e-02 - 2.57796064e-05 * T + 6.06989250e-09 * T2 - - 4.73165824e-13 * T3; - // species 132: BC8H16OOH-AO2 - species[132] = +3.70741924e-02 - 2.57796064e-05 * T + 6.06989250e-09 * T2 - - 4.73165824e-13 * T3; - // species 133: BC8H16OOH-DO2 - species[133] = +3.70741924e-02 - 2.57796064e-05 * T + 6.06989250e-09 * T2 - - 4.73165824e-13 * T3; - // species 135: DC8H16OOH-BO2 - species[135] = +3.70741924e-02 - 2.57796064e-05 * T + 6.06989250e-09 * T2 - - 4.73165824e-13 * T3; - // species 137: IC8KETBA - species[137] = +3.51530815e-02 - 2.44899264e-05 * T + 5.77377687e-09 * T2 - - 4.50503720e-13 * T3; - // species 138: IC8KETBD - species[138] = +3.51530815e-02 - 2.44899264e-05 * T + 5.77377687e-09 * T2 - - 4.50503720e-13 * T3; + { + // reaction 1160: IC8KETAB => IC3H7CHO + OH + TC3H6CHO + const amrex::Real k_f = 1e+16 * exp(-(19625.4499663841) * invT); + const amrex::Real qf = k_f * (sc[136]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[66] += qdot; + wdot[67] += qdot; + wdot[136] -= qdot; } - // species with midpoint at T=1492 kelvin - if (T < 1492) { - // species 34: C2H3O1-2 - species[34] = +2.93455486e-02 - 4.87475100e-05 * T + 3.01566975e-08 * T2 - - 6.45036144e-12 * T3; - } else { - // species 34: C2H3O1-2 - species[34] = +6.94720501e-03 - 4.46429396e-06 * T + 9.96572301e-10 * T2 - - 7.48498220e-14 * T3; + { + // reaction 1161: IC8KETBA => CH2O + IC3H7COC3H6-T + OH + const amrex::Real k_f = 1e+16 * exp(-(19625.4499663841) * invT); + const amrex::Real qf = k_f * (sc[137]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] += qdot; + wdot[137] -= qdot; + wdot[140] += qdot; } - // species with midpoint at T=1382 kelvin - if (T < 1382) { - // species 35: CH3COCH3 - species[35] = +2.99760255e-02 - 2.80053322e-05 * T + 6.49360536e-09 * T2 + - 5.10549180e-13 * T3; - // species 44: C3H5-T - species[44] = +2.03826623e-02 - 1.58282767e-05 * T + 1.43071856e-09 * T2 + - 1.08159414e-12 * T3; - } else { - // species 35: CH3COCH3 - species[35] = +1.45519245e-02 - 9.95498914e-06 * T + 2.31838377e-09 * T2 - - 1.79346866e-13 * T3; - // species 44: C3H5-T - species[44] = +1.17510061e-02 - 8.00042566e-06 * T + 1.85684219e-09 * T2 - - 1.43286007e-13 * T3; + { + // reaction 1162: IC8KETBD => CH2O + OH + TC4H9COC2H4S + const amrex::Real k_f = 1e+16 * exp(-(19625.4499663841) * invT); + const amrex::Real qf = k_f * (sc[138]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[10] += qdot; + wdot[138] -= qdot; + wdot[141] += qdot; } - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 36: CH3COCH2 - species[36] = +3.24546742e-02 - 4.27085036e-05 * T + 2.09033320e-08 * T2 - - 3.59664120e-12 * T3; - // species 41: C3H6 - species[41] = +2.89107662e-02 - 3.09773616e-05 * T + 1.16644263e-08 * T2 - - 1.35156141e-12 * T3; - // species 52: IC3H7O2 - species[52] = +4.43081205e-02 - 6.44828912e-05 * T + 3.89061408e-08 * T2 - - 8.93482276e-12 * T3; - // species 58: IC4H8 - species[58] = +3.90547287e-02 - 4.32874296e-05 * T + 1.76180123e-08 * T2 - - 2.45774192e-12 * T3; - // species 60: TC4H9O2 - species[60] = +5.82780709e-02 - 8.66585394e-05 * T + 5.30677605e-08 * T2 - - 1.22707842e-11 * T3; - // species 62: IC4H8O2H-I - species[62] = +5.89212240e-02 - 8.50404450e-05 * T + 4.84111722e-08 * T2 - - 1.02361961e-11 * T3; - } else { - // species 36: CH3COCH2 - species[36] = +1.11540675e-02 - 7.71033570e-06 * T + 1.80850214e-09 * T2 - - 1.40613380e-13 * T3; - // species 41: C3H6 - species[41] = +1.37023634e-02 - 9.32499466e-06 * T + 2.16376321e-09 * T2 - - 1.66948050e-13 * T3; - // species 52: IC3H7O2 - species[52] = +1.64082190e-02 - 1.13486412e-05 * T + 2.66200902e-09 * T2 - - 2.06944614e-13 * T3; - // species 58: IC4H8 - species[58] = +1.81795798e-02 - 1.24069718e-05 * T + 2.88433337e-09 * T2 - - 2.22835223e-13 * T3; - // species 60: TC4H9O2 - species[60] = +2.07327780e-02 - 1.43519234e-05 * T + 3.36847419e-09 * T2 - - 2.61976554e-13 * T3; - // species 62: IC4H8O2H-I - species[62] = +1.93668264e-02 - 1.34935299e-05 * T + 3.18120387e-09 * T2 - - 2.48202578e-13 * T3; + { + // reaction 1163: IC8KETDB => CH3CHCHO + OH + TC4H9CHO + const amrex::Real k_f = 1e+16 * exp(-(19625.4499663841) * invT); + const amrex::Real qf = k_f * (sc[139]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[87] += qdot; + wdot[105] += qdot; + wdot[139] -= qdot; } - // species with midpoint at T=1402 kelvin - if (T < 1402) { - // species 38: C2H3CO - species[38] = +3.15273972e-02 - 6.00437870e-05 * T + 4.44501336e-08 * T2 - - 1.15188612e-11 * T3; - } else { - // species 38: C2H3CO - species[38] = +7.91296900e-03 - 5.34396560e-06 * T + 1.23334629e-09 * T2 - - 9.47915924e-14 * T3; + { + // reaction 1164: IC3H7COC3H6-T => IC3H6CO + IC3H7 + const amrex::Real k_f = + 1.217e+17 * exp((-0.63) * logT - (21160.2607970885) * invT); + const amrex::Real qf = k_f * (sc[140]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[40] += qdot; + wdot[75] += qdot; + wdot[140] -= qdot; } - // species with midpoint at T=1362 kelvin - if (T < 1362) { - // species 39: C2H5CO - species[39] = -4.08739727e-03 + 7.28435908e-05 * T - 8.17373139e-08 * T2 + - 2.42576106e-11 * T3; - } else { - // species 39: C2H5CO - species[39] = +1.61527961e-02 - 1.32595224e-05 * T + 3.45872001e-09 * T2 - - 2.88505383e-13 * T3; + { + // reaction 1165: IC3H6CO + IC3H7 => IC3H7COC3H6-T + const amrex::Real k_f = 100000 * exp(-(5988.27832307616) * invT); + const amrex::Real qf = k_f * (sc[40] * sc[75]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[40] -= qdot; + wdot[75] -= qdot; + wdot[140] += qdot; } - // species with midpoint at T=1373 kelvin - if (T < 1373) { - // species 40: IC3H7 - species[40] = +2.40171372e-02 - 9.45616134e-06 * T - 9.73063809e-09 * T2 + - 4.94156176e-12 * T3; - } else { - // species 40: IC3H7 - species[40] = +1.58727106e-02 - 1.08922308e-05 * T + 2.54162307e-09 * T2 - - 1.96871501e-13 * T3; + { + // reaction 1166: TC4H9COC2H4S => CH3CHCO + TC4H9 + const amrex::Real k_f = + 4.6e+20 * exp((-1.89) * logT - (19248.0374670305) * invT); + const amrex::Real qf = k_f * (sc[141]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[54] += qdot; + wdot[57] += qdot; + wdot[141] -= qdot; } - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 42: C3H5-A - species[42] = +3.34559100e-02 - 5.06802054e-05 * T + 3.08597262e-08 * T2 - - 6.93033360e-12 * T3; - // species 63: TC4H9O - species[63] = +5.71613469e-02 - 8.40354456e-05 * T + 4.91236275e-08 * T2 - - 1.05649880e-11 * T3; - // species 73: IC3H5CO - species[73] = +4.18855846e-02 - 7.25107462e-05 * T + 4.97071977e-08 * T2 - - 1.22340338e-11 * T3; - // species 75: IC3H6CO - species[75] = +4.17016989e-02 - 6.50179322e-05 * T + 4.11730257e-08 * T2 - - 9.62292528e-12 * T3; - // species 106: TC4H9CO - species[106] = +6.40573484e-02 - 9.32817736e-05 * T + 5.16428046e-08 * T2 - - 1.02272522e-11 * T3; - // species 113: JC8H16 - species[113] = +1.04315305e-01 - 1.52952603e-04 * T + 8.76507657e-08 * T2 - - 1.82765545e-11 * T3; - } else { - // species 42: C3H5-A - species[42] = +1.12695483e-02 - 7.67585728e-06 * T + 1.78217736e-09 * T2 - - 1.37567212e-13 * T3; - // species 63: TC4H9O - species[63] = +1.94454128e-02 - 1.32266722e-05 * T + 3.06837480e-09 * T2 - - 2.36718771e-13 * T3; - // species 73: IC3H5CO - species[73] = +1.16704244e-02 - 7.98213046e-06 * T + 1.85849444e-09 * T2 - - 1.43739300e-13 * T3; - // species 75: IC3H6CO - species[75] = +1.40142787e-02 - 9.57820430e-06 * T + 2.22877303e-09 * T2 - - 1.72295026e-13 * T3; - // species 106: TC4H9CO - species[106] = +1.94014364e-02 - 1.33343174e-05 * T + 3.11578938e-09 * T2 - - 2.41625829e-13 * T3; - // species 113: JC8H16 - species[113] = +3.39703243e-02 - 2.30844902e-05 * T + 5.35268442e-09 * T2 - - 4.12848800e-13 * T3; + { + // reaction 1167: CH3CHCO + TC4H9 => TC4H9COC2H4S + const amrex::Real k_f = 100000 * exp(-(5334.09665753003) * invT); + const amrex::Real qf = k_f * (sc[54] * sc[57]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[54] -= qdot; + wdot[57] -= qdot; + wdot[141] += qdot; } - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 43: C3H5-S - species[43] = +2.53107914e-02 - 3.03060878e-05 * T + 1.42303670e-08 * T2 - - 2.49866434e-12 * T3; - // species 64: TC4H9O2H - species[64] = +6.71507854e-02 - 1.03115682e-04 * T + 6.30769095e-08 * T2 - - 1.42586810e-11 * T3; - // species 71: IC4H6OH - species[71] = +4.68711282e-02 - 6.87160678e-05 * T + 3.99093156e-08 * T2 - - 8.55659900e-12 * T3; - // species 84: CC5H9-B - species[84] = +5.40081867e-02 - 6.78512196e-05 * T + 3.25210665e-08 * T2 - - 5.64298748e-12 * T3; - // species 98: YC7H15O2 - species[98] = +9.72567634e-02 - 1.42167157e-04 * T + 8.41460898e-08 * T2 - - 1.86751161e-11 * T3; - // species 110: CC8H17 - species[110] = +8.92653724e-02 - 1.02574763e-04 * T + 4.12921584e-08 * T2 - - 5.11153584e-12 * T3; - // species 121: AC8H16OOH-B - species[121] = +1.16142139e-01 - 1.68805345e-04 * T + 9.32068197e-08 * T2 - - 1.83952121e-11 * T3; - // species 127: DC8H16OOH-B - species[127] = +1.16142139e-01 - 1.68805345e-04 * T + 9.32068197e-08 * T2 - - 1.83952121e-11 * T3; - // species 140: IC3H7COC3H6-T - species[140] = +8.38430170e-02 - 1.15869789e-04 * T + 6.30712242e-08 * T2 - - 1.27584092e-11 * T3; - } else { - // species 43: C3H5-S - species[43] = +1.13012591e-02 - 7.68426260e-06 * T + 1.78194803e-09 * T2 - - 1.37426870e-13 * T3; - // species 64: TC4H9O2H - species[64] = +2.09157249e-02 - 1.45469364e-05 * T + 3.42542967e-09 * T2 - - 2.67030854e-13 * T3; - // species 71: IC4H6OH - species[71] = +1.55317541e-02 - 1.06550992e-05 * T + 2.48635771e-09 * T2 - - 1.92618103e-13 * T3; - // species 84: CC5H9-B - species[84] = +2.12968668e-02 - 1.46333421e-05 * T + 3.41783130e-09 * T2 - - 2.64929157e-13 * T3; - // species 98: YC7H15O2 - species[98] = +3.40995934e-02 - 2.35437096e-05 * T + 5.51645400e-09 * T2 - - 4.28532820e-13 * T3; - // species 110: CC8H17 - species[110] = +3.71096845e-02 - 2.53708966e-05 * T + 5.90620287e-09 * T2 - - 4.56775576e-13 * T3; - // species 121: AC8H16OOH-B - species[121] = +3.47986732e-02 - 2.36889180e-05 * T + 5.50247634e-09 * T2 - - 4.25053020e-13 * T3; - // species 127: DC8H16OOH-B - species[127] = +3.47986732e-02 - 2.36889180e-05 * T + 5.50247634e-09 * T2 - - 4.25053020e-13 * T3; - // species 140: IC3H7COC3H6-T - species[140] = +2.97793536e-02 - 2.05873466e-05 * T + 4.82827155e-09 * T2 - - 3.75332232e-13 * T3; + { + // reaction 1168: H2O + IC4H6OH => IC4H7OH + OH + const amrex::Real k_f = + 5.875 * exp((1.927) * logT - (15217.2719739347) * invT); + const amrex::Real qf = k_f * (sc[5] * sc[71]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] += qdot; + wdot[5] -= qdot; + wdot[70] += qdot; + wdot[71] -= qdot; } - // species with midpoint at T=1400 kelvin - if (T < 1400) { - // species 45: C3H4-P - species[45] = +1.49896100e-02 - 2.79700000e-06 * T - 1.19088570e-08 * T2 + - 5.55286800e-12 * T3; - // species 46: C3H4-A - species[46] = +1.63343700e-02 - 3.52990000e-06 * T - 1.39420950e-08 * T2 + - 6.91652400e-12 * T3; - // species 54: CH3CHCO - species[54] = +3.22203013e-02 - 5.40500066e-05 * T + 3.61497492e-08 * T2 - - 8.73463724e-12 * T3; - } else { - // species 45: C3H4-P - species[45] = +5.21915100e-03 - 7.50628000e-07 * T - 8.97657300e-10 * T2 + - 2.04315120e-13 * T3; - // species 46: C3H4-A - species[46] = +5.30213800e-03 - 7.40223600e-07 * T - 9.07915800e-10 * T2 + - 2.03583240e-13 * T3; - // species 54: CH3CHCO - species[54] = +9.56966300e-03 - 6.52443288e-06 * T + 1.51569512e-09 * T2 - - 1.17037303e-13 * T3; + { + // reaction 1169: IC4H7OH + OH => H2O + IC4H6OH + const amrex::Real k_f = 3.12 * exp((2) * logT - (-149.958566409806) * invT); + const amrex::Real qf = k_f * (sc[4] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[4] -= qdot; + wdot[5] += qdot; + wdot[70] -= qdot; + wdot[71] += qdot; } - // species with midpoint at T=1386 kelvin - if (T < 1386) { - // species 51: C3H6OOH2-1O2 - species[51] = +5.74638149e-02 - 9.44381734e-05 * T + 6.16774671e-08 * T2 - - 1.47514955e-11 * T3; - // species 56: IC4H9 - species[56] = +4.63756324e-02 - 5.76565840e-05 * T + 2.88060194e-08 * T2 - - 5.56084136e-12 * T3; - // species 65: IC4H7O - species[65] = +4.07783436e-02 - 4.89500486e-05 * T + 2.11950887e-08 * T2 - - 3.00628236e-12 * T3; - // species 77: TC3H6O2CHO - species[77] = +5.41595832e-02 - 7.66871772e-05 * T + 4.14924312e-08 * T2 - - 8.16760588e-12 * T3; - } else { - // species 51: C3H6OOH2-1O2 - species[51] = +1.59857013e-02 - 1.12261276e-05 * T + 2.66064148e-09 * T2 - - 2.08350816e-13 * T3; - // species 56: IC4H9 - species[56] = +1.98689494e-02 - 1.37187401e-05 * T + 3.21424584e-09 * T2 - - 2.49673844e-13 * T3; - // species 65: IC4H7O - species[65] = +1.61218588e-02 - 1.08875281e-05 * T + 2.51459812e-09 * T2 - - 1.93443312e-13 * T3; - // species 77: TC3H6O2CHO - species[77] = +1.68774389e-02 - 1.18150593e-05 * T + 2.79455425e-09 * T2 - - 2.18538075e-13 * T3; + { + // reaction 1170: CH4 + IC4H6OH => CH3 + IC4H7OH + const amrex::Real k_f = + 0.000357 * exp((3.087) * logT - (11508.5651469539) * invT); + const amrex::Real qf = k_f * (sc[19] * sc[71]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[19] -= qdot; + wdot[20] += qdot; + wdot[70] += qdot; + wdot[71] -= qdot; } - // species with midpoint at T=1381 kelvin - if (T < 1381) { - // species 55: SC4H9 - species[55] = +3.82085320e-02 - 2.99253594e-05 * T + 6.13497633e-10 * T2 + - 3.29701775e-12 * T3; - } else { - // species 55: SC4H9 - species[55] = +1.96402287e-02 - 1.33061303e-05 * T + 3.07895685e-09 * T2 - - 2.37130518e-13 * T3; + { + // reaction 1171: CH3 + IC4H7OH => CH4 + IC4H6OH + const amrex::Real k_f = + 2.21e-06 * exp((3.5) * logT - (2855.75457844178) * invT); + const amrex::Real qf = k_f * (sc[20] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[19] += qdot; + wdot[20] -= qdot; + wdot[70] -= qdot; + wdot[71] += qdot; } - // species with midpoint at T=1372 kelvin - if (T < 1372) { - // species 57: TC4H9 - species[57] = +2.91276259e-02 - 8.02773572e-06 * T - 1.47082192e-08 * T2 + - 6.56059564e-12 * T3; - // species 78: CH2CCH2OH - species[78] = +2.42428071e-02 - 2.28304536e-05 * T + 5.15326002e-09 * T2 + - 5.68709816e-13 * T3; - } else { - // species 57: TC4H9 - species[57] = +2.11892055e-02 - 1.46333672e-05 * T + 3.42888519e-09 * T2 - - 2.66359534e-13 * T3; - // species 78: CH2CCH2OH - species[78] = +1.13972660e-02 - 7.55987924e-06 * T + 1.72562783e-09 * T2 - - 1.31691650e-13 * T3; + { + // reaction 1172: C3H6 + IC4H6OH => C3H5-A + IC4H7OH + const amrex::Real k_f = + 0.0002508 * exp((3.168) * logT - (9379.95865059997) * invT); + const amrex::Real qf = k_f * (sc[41] * sc[71]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[41] -= qdot; + wdot[42] += qdot; + wdot[70] += qdot; + wdot[71] -= qdot; } - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 66: IC3H7CHO - species[66] = +4.89696307e-02 - 6.25540098e-05 * T + 3.00158835e-08 * T2 - - 5.10048296e-12 * T3; - // species 80: AC5H10 - species[80] = +5.53539280e-02 - 7.08999240e-05 * T + 3.58880562e-08 * T2 - - 6.79512968e-12 * T3; - // species 83: AC5H9-C - species[83] = +5.36314838e-02 - 6.98591082e-05 * T + 3.55945677e-08 * T2 - - 6.71110104e-12 * T3; - // species 97: YC7H13O-Y2 - species[97] = +8.87136384e-02 - 1.33296764e-04 * T + 7.80438378e-08 * T2 - - 1.65176503e-11 * T3; - } else { - // species 66: IC3H7CHO - species[66] = +1.83126722e-02 - 1.25714526e-05 * T + 2.93475227e-09 * T2 - - 2.27415461e-13 * T3; - // species 80: AC5H10 - species[80] = +2.25370538e-02 - 1.54020012e-05 * T + 3.58403610e-09 * T2 - - 2.77081923e-13 * T3; - // species 83: AC5H9-C - species[83] = +2.08476156e-02 - 1.42784587e-05 * T + 3.32768049e-09 * T2 - - 2.57547788e-13 * T3; - // species 97: YC7H13O-Y2 - species[97] = +2.72499278e-02 - 1.81376002e-05 * T + 4.15043631e-09 * T2 - - 3.17319655e-13 * T3; + { + // reaction 1173: C3H5-A + IC4H7OH => C3H6 + IC4H6OH + const amrex::Real k_f = + 0.000575 * exp((3.15) * logT - (9390.02298391607) * invT); + const amrex::Real qf = k_f * (sc[42] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[41] += qdot; + wdot[42] -= qdot; + wdot[70] -= qdot; + wdot[71] += qdot; } - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 68: IC4H8OOH-IO2 - species[68] = +6.76572549e-02 - 1.03416736e-04 * T + 6.32388123e-08 * T2 - - 1.43984149e-11 * T3; - // species 81: BC5H10 - species[81] = +4.78872107e-02 - 4.96289532e-05 * T + 1.72054307e-08 * T2 - - 1.56506674e-12 * T3; - } else { - // species 68: IC4H8OOH-IO2 - species[68] = +2.09637874e-02 - 1.46932980e-05 * T + 3.47779782e-09 * T2 - - 2.72090165e-13 * T3; - // species 81: BC5H10 - species[81] = +2.29446582e-02 - 1.56518831e-05 * T + 3.63780690e-09 * T2 - - 2.81007383e-13 * T3; + { + // reaction 1174: CH3CHO + IC4H6OH => CH3CO + IC4H7OH + const amrex::Real k_f = + 1357 * exp((1.4) * logT - (9027.70698453667) * invT); + const amrex::Real qf = k_f * (sc[28] * sc[71]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[28] -= qdot; + wdot[29] += qdot; + wdot[70] += qdot; + wdot[71] -= qdot; } - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 70: IC4H7OH - species[70] = +4.27168891e-02 - 4.98563390e-05 * T + 2.10288457e-08 * T2 - - 2.89305131e-12 * T3; - // species 92: YC7H15 - species[92] = +6.96136442e-02 - 6.62300114e-05 * T + 1.74866477e-08 * T2 + - 1.41770926e-13 * T3; - } else { - // species 70: IC4H7OH - species[70] = +1.78646968e-02 - 1.19860874e-05 * T + 2.75615292e-09 * T2 - - 2.11374121e-13 * T3; - // species 92: YC7H15 - species[92] = +3.43076361e-02 - 2.36205270e-05 * T + 5.52388833e-09 * T2 - - 4.28535224e-13 * T3; + { + // reaction 1175: CH3CO + IC4H7OH => CH3CHO + IC4H6OH + const amrex::Real k_f = 5.3 * exp((2) * logT - (8172.23865266865) * invT); + const amrex::Real qf = k_f * (sc[29] * sc[70]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[28] += qdot; + wdot[29] -= qdot; + wdot[70] -= qdot; + wdot[71] += qdot; } - // species with midpoint at T=1396 kelvin - if (T < 1396) { - // species 72: IC3H5CHO - species[72] = +4.66780254e-02 - 7.48861262e-05 * T + 4.74991626e-08 * T2 - - 1.09580862e-11 * T3; - // species 105: TC4H9CHO - species[105] = +6.88741216e-02 - 9.94322142e-05 * T + 5.48764950e-08 * T2 - - 1.08822774e-11 * T3; - // species 107: IC8H18 - species[107] = +1.11440581e-01 - 1.58269316e-04 * T + 8.77218726e-08 * T2 - - 1.77497276e-11 * T3; - // species 108: AC8H17 - species[108] = +1.06803189e-01 - 1.53082313e-04 * T + 8.56025046e-08 * T2 - - 1.74591460e-11 * T3; - // species 111: DC8H17 - species[111] = +1.06803189e-01 - 1.53082313e-04 * T + 8.56025046e-08 * T2 - - 1.74591460e-11 * T3; - } else { - // species 72: IC3H5CHO - species[72] = +1.37917192e-02 - 9.46740236e-06 * T + 2.20996568e-09 * T2 - - 1.68039190e-13 * T3; - // species 105: TC4H9CHO - species[105] = +2.15282423e-02 - 1.47731106e-05 * T + 3.44825997e-09 * T2 - - 2.67201498e-13 * T3; - // species 107: IC8H18 - species[107] = +3.79004890e-02 - 2.58874716e-05 * T + 6.02281116e-09 * T2 - - 4.65602320e-13 * T3; - // species 108: AC8H17 - species[108] = +3.57660601e-02 - 2.44357408e-05 * T + 5.68609890e-09 * T2 - - 4.39631372e-13 * T3; - // species 111: DC8H17 - species[111] = +3.57660601e-02 - 2.44357408e-05 * T + 5.68609890e-09 * T2 - - 4.39631372e-13 * T3; + { + // reaction 1176: C3H5-A + CH2O => C3H6 + HCO + const amrex::Real k_f = 630 * exp((1.9) * logT - (9153.51115098785) * invT); + const amrex::Real qf = k_f * (sc[10] * sc[42]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[10] -= qdot; + wdot[11] += qdot; + wdot[41] += qdot; + wdot[42] -= qdot; } - // species with midpoint at T=1394 kelvin - if (T < 1394) { - // species 74: TC3H6OCHO - species[74] = +5.38475661e-02 - 7.64955130e-05 * T + 3.98646711e-08 * T2 - - 7.16914920e-12 * T3; - // species 112: IC8H16 - species[112] = +1.00836172e-01 - 1.42450130e-04 * T + 7.81979472e-08 * T2 - - 1.56012726e-11 * T3; - // species 115: BC8H17O2 - species[115] = +1.22640438e-01 - 1.94440553e-04 * T + 1.22738288e-07 * T2 - - 2.83641019e-11 * T3; - // species 116: CC8H17O2 - species[116] = +1.18030511e-01 - 1.82126193e-04 * T + 1.12044108e-07 * T2 - - 2.53599723e-11 * T3; - // species 118: CC8H17O2H - species[118] = +1.27200028e-01 - 1.99404968e-04 * T + 1.22734222e-07 * T2 - - 2.75259940e-11 * T3; - // species 120: AC8H16OOH-A - species[120] = +1.18470376e-01 - 1.79921825e-04 * T + 1.06885102e-07 * T2 - - 2.31897260e-11 * T3; - // species 125: CC8H16OOH-A - species[125] = +1.22565802e-01 - 1.94208785e-04 * T + 1.20613864e-07 * T2 - - 2.72401180e-11 * T3; - // species 136: IC8KETAB - species[136] = +1.24999274e-01 - 1.96209668e-04 * T + 1.18671985e-07 * T2 - - 2.59238981e-11 * T3; - // species 141: TC4H9COC2H4S - species[141] = +9.45587402e-02 - 1.43676503e-04 * T + 8.52287727e-08 * T2 - - 1.84353595e-11 * T3; - } else { - // species 74: TC3H6OCHO - species[74] = +1.54400645e-02 - 1.05666577e-05 * T + 2.46325604e-09 * T2 - - 1.90759372e-13 * T3; - // species 112: IC8H16 - species[112] = +3.41801998e-02 - 2.32005904e-05 * T + 5.37586434e-09 * T2 - - 4.14452008e-13 * T3; - // species 115: BC8H17O2 - species[115] = +3.74102564e-02 - 2.58141940e-05 * T + 6.04634550e-09 * T2 - - 4.69595644e-13 * T3; - // species 116: CC8H17O2 - species[116] = +3.73366082e-02 - 2.57448358e-05 * T + 6.02722392e-09 * T2 - - 4.67956288e-13 * T3; - // species 118: CC8H17O2H - species[118] = +3.74760859e-02 - 2.58990578e-05 * T + 6.07298154e-09 * T2 - - 4.72054080e-13 * T3; - // species 120: AC8H16OOH-A - species[120] = +3.60035914e-02 - 2.49169286e-05 * T + 5.84826768e-09 * T2 - - 4.54889676e-13 * T3; - // species 125: CC8H16OOH-A - species[125] = +3.53441853e-02 - 2.44527430e-05 * T + 5.73812841e-09 * T2 - - 4.46260068e-13 * T3; - // species 136: IC8KETAB - species[136] = +3.41945225e-02 - 2.37905438e-05 * T + 5.60416488e-09 * T2 - - 4.37023512e-13 * T3; - // species 141: TC4H9COC2H4S - species[141] = +2.85604759e-02 - 1.97398213e-05 * T + 4.62922671e-09 * T2 - - 3.59864708e-13 * T3; + { + // reaction 1177: C3H6 + HCO => C3H5-A + CH2O + const amrex::Real k_f = + 9.165 * exp((2.171) * logT - (8906.93498474354) * invT); + const amrex::Real qf = k_f * (sc[11] * sc[41]); + const amrex::Real qr = 0.0; + const amrex::Real qdot = qf - qr; + wdot[10] += qdot; + wdot[11] -= qdot; + wdot[41] -= qdot; + wdot[42] += qdot; + } +} + +// compute the production rate for each species +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) +{ + + // convert to SI + for (int id = 0; id < 143; ++id) { + C[id] *= 1.0e6; + } + + // convert to chemkin units + productionRate(wdot, C, T); + + // convert to chemkin units + for (int id = 0; id < 143; ++id) { + C[id] *= 1.0e-6; + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 76: IC4H7OOH - species[76] = +5.03349278e-02 - 7.12560122e-05 * T + 4.01856462e-08 * T2 - - 8.44213636e-12 * T3; - // species 93: XC7H14 - species[93] = +8.21082352e-02 - 1.09824661e-04 * T + 5.82854844e-08 * T2 - - 1.15554617e-11 * T3; - // species 94: YC7H14 - species[94] = +7.89798297e-02 - 1.00914895e-04 * T + 5.06802144e-08 * T2 - - 9.48807948e-12 * T3; - // species 95: XC7H13-Z - species[95] = +8.04509949e-02 - 1.08978291e-04 * T + 5.81702310e-08 * T2 - - 1.15232953e-11 * T3; - // species 103: NEOC5H11O2 - species[103] = +7.52300028e-02 - 1.13157509e-04 * T + 6.80174568e-08 * T2 - - 1.51378148e-11 * T3; - // species 134: CC8H16OOH-AO2 - species[134] = +1.31427913e-01 - 2.13176774e-04 * T + 1.36341564e-07 * T2 - - 3.17652316e-11 * T3; - } else { - // species 76: IC4H7OOH - species[76] = +1.78396769e-02 - 1.22854656e-05 * T + 2.87368508e-09 * T2 - - 2.22975322e-13 * T3; - // species 93: XC7H14 - species[93] = +3.15214597e-02 - 2.16147894e-05 * T + 5.04120573e-09 * T2 - - 3.90356925e-13 * T3; - // species 94: YC7H14 - species[94] = +3.19644167e-02 - 2.19237556e-05 * T + 5.11391208e-09 * T2 - - 3.96014448e-13 * T3; - // species 95: XC7H13-Z - species[95] = +2.98279790e-02 - 2.04887368e-05 * T + 4.78430781e-09 * T2 - - 3.70783215e-13 * T3; - // species 103: NEOC5H11O2 - species[103] = +2.46304650e-02 - 1.70183758e-05 * T + 3.98967372e-09 * T2 - - 3.10052672e-13 * T3; - // species 134: CC8H16OOH-AO2 - species[134] = +3.71302833e-02 - 2.58332584e-05 * T + 6.08470425e-09 * T2 - - 4.74433380e-13 * T3; +// Returns the molar production rate of species +// Given P, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[143]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 143; i++) { + YOW += y[i] * imw(i); + } + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 143; i++) { + c[i] = PWORT * y[i] * imw(i); } - // species with midpoint at T=1253 kelvin - if (T < 1253) { - // species 87: CH3CHCHO - species[87] = +3.80354483e-02 - 3.93564264e-05 * T + 1.52866371e-08 * T2 - - 2.91515637e-12 * T3; - } else { - // species 87: CH3CHCHO - species[87] = +1.95687188e-02 - 1.69515018e-05 * T + 4.59749184e-09 * T2 - - 3.94576617e-13 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 143; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1398 kelvin - if (T < 1398) { - // species 100: ACC6H9-A - species[100] = +7.22432674e-02 - 1.24430101e-04 * T + 8.50797777e-08 * T2 - - 2.09148139e-11 * T3; - // species 101: ACC6H9-D - species[101] = +7.22432674e-02 - 1.24430101e-04 * T + 8.50797777e-08 * T2 - - 2.09148139e-11 * T3; - // species 119: CC8H17O - species[119] = +1.18581554e-01 - 1.84177950e-04 * T + 1.12294570e-07 * T2 - - 2.48689368e-11 * T3; - } else { - // species 100: ACC6H9-A - species[100] = +2.04761944e-02 - 1.39967200e-05 * T + 3.25748250e-09 * T2 - - 2.51859230e-13 * T3; - // species 101: ACC6H9-D - species[101] = +2.04761944e-02 - 1.39967200e-05 * T + 3.25748250e-09 * T2 - - 2.51859230e-13 * T3; - // species 119: CC8H17O - species[119] = +3.59416431e-02 - 2.45374728e-05 * T + 5.70700779e-09 * T2 - - 4.41102700e-13 * T3; +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[143]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units + + // Compute conversion, see Eq 10 + for (int id = 0; id < 143; ++id) { + c[id] = x[id] * PORT; } - // species with midpoint at T=1449 kelvin - if (T < 1449) { - // species 102: NEOC5H11 - species[102] = +3.54069089e-02 + 2.40040160e-05 * T - 7.02337905e-08 * T2 + - 2.71998375e-11 * T3; - } else { - // species 102: NEOC5H11 - species[102] = +2.14646697e-02 - 1.54425153e-05 * T + 3.71948046e-09 * T2 - - 2.94563026e-13 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 143; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1403 kelvin - if (T < 1403) { - // species 128: IC8ETERAB - species[128] = +1.23580877e-01 - 1.91724306e-04 * T + 1.15063579e-07 * T2 - - 2.48704571e-11 * T3; - // species 130: IC8ETERBD - species[130] = +1.23580877e-01 - 1.91724306e-04 * T + 1.15063579e-07 * T2 - - 2.48704571e-11 * T3; - } else { - // species 128: IC8ETERAB - species[128] = +3.59323006e-02 - 2.46145314e-05 * T + 5.73807624e-09 * T2 - - 4.44217016e-13 * T3; - // species 130: IC8ETERBD - species[130] = +3.59323006e-02 - 2.46145314e-05 * T + 5.73807624e-09 * T2 - - 4.44217016e-13 * T3; +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[143]; // temporary storage + + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 143; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); } - // species with midpoint at T=1401 kelvin - if (T < 1401) { - // species 129: IC8ETERAC - species[129] = +1.28236477e-01 - 2.00652968e-04 * T + 1.21165487e-07 * T2 - - 2.62933490e-11 * T3; - } else { - // species 129: IC8ETERAC - species[129] = +3.63922171e-02 - 2.48583046e-05 * T + 5.78445849e-09 * T2 - - 4.47273820e-13 * T3; + // call productionRate + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 143; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[143]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 1.008000; // H + XW += x[1] * 2.016000; // H2 + XW += x[2] * 15.999000; // O + XW += x[3] * 31.998000; // O2 + XW += x[4] * 17.007000; // OH + XW += x[5] * 18.015000; // H2O + XW += x[6] * 33.006000; // HO2 + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 28.010000; // CO + XW += x[9] * 44.009000; // CO2 + XW += x[10] * 30.026000; // CH2O + XW += x[11] * 29.018000; // HCO + XW += x[12] * 62.024000; // HO2CHO + XW += x[13] * 61.016000; // O2CHO + XW += x[14] * 45.017000; // OCHO + XW += x[15] * 31.034000; // CH2OH + XW += x[16] * 31.034000; // CH3O + XW += x[17] * 48.041000; // CH3O2H + XW += x[18] * 47.033000; // CH3O2 + XW += x[19] * 16.043000; // CH4 + XW += x[20] * 15.035000; // CH3 + XW += x[21] * 14.027000; // CH2 + XW += x[22] * 14.027000; // CH2(S) + XW += x[23] * 30.070000; // C2H6 + XW += x[24] * 29.062000; // C2H5 + XW += x[25] * 28.054000; // C2H4 + XW += x[26] * 27.046000; // C2H3 + XW += x[27] * 26.038000; // C2H2 + XW += x[28] * 44.053000; // CH3CHO + XW += x[29] * 43.045000; // CH3CO + XW += x[30] * 42.037000; // CH2CO + XW += x[31] * 41.029000; // HCCO + XW += x[32] * 45.061000; // C2H5O + XW += x[33] * 61.060000; // C2H5O2 + XW += x[34] * 43.045000; // C2H3O1-2 + XW += x[35] * 58.080000; // CH3COCH3 + XW += x[36] * 57.072000; // CH3COCH2 + XW += x[37] * 56.064000; // C2H3CHO + XW += x[38] * 55.056000; // C2H3CO + XW += x[39] * 57.072000; // C2H5CO + XW += x[40] * 43.089000; // IC3H7 + XW += x[41] * 42.081000; // C3H6 + XW += x[42] * 41.073000; // C3H5-A + XW += x[43] * 41.073000; // C3H5-S + XW += x[44] * 41.073000; // C3H5-T + XW += x[45] * 40.065000; // C3H4-P + XW += x[46] * 40.065000; // C3H4-A + XW += x[47] * 39.057000; // C3H3 + XW += x[48] * 38.049000; // C3H2 + XW += x[49] * 57.072000; // C3H5O + XW += x[50] * 75.087000; // C3H6OOH2-1 + XW += x[51] * 107.085000; // C3H6OOH2-1O2 + XW += x[52] * 75.087000; // IC3H7O2 + XW += x[53] * 90.078000; // C3KET21 + XW += x[54] * 56.064000; // CH3CHCO + XW += x[55] * 57.116000; // SC4H9 + XW += x[56] * 57.116000; // IC4H9 + XW += x[57] * 57.116000; // TC4H9 + XW += x[58] * 56.108000; // IC4H8 + XW += x[59] * 55.100000; // IC4H7 + XW += x[60] * 89.114000; // TC4H9O2 + XW += x[61] * 89.114000; // IC4H9O2 + XW += x[62] * 89.114000; // IC4H8O2H-I + XW += x[63] * 73.115000; // TC4H9O + XW += x[64] * 90.122000; // TC4H9O2H + XW += x[65] * 71.099000; // IC4H7O + XW += x[66] * 72.107000; // IC3H7CHO + XW += x[67] * 71.099000; // TC3H6CHO + XW += x[68] * 121.112000; // IC4H8OOH-IO2 + XW += x[69] * 104.105000; // IC4KETII + XW += x[70] * 72.107000; // IC4H7OH + XW += x[71] * 71.099000; // IC4H6OH + XW += x[72] * 70.091000; // IC3H5CHO + XW += x[73] * 69.083000; // IC3H5CO + XW += x[74] * 87.098000; // TC3H6OCHO + XW += x[75] * 70.091000; // IC3H6CO + XW += x[76] * 88.106000; // IC4H7OOH + XW += x[77] * 103.097000; // TC3H6O2CHO + XW += x[78] * 57.072000; // CH2CCH2OH + XW += x[79] * 71.143000; // BC5H11 + XW += x[80] * 70.135000; // AC5H10 + XW += x[81] * 70.135000; // BC5H10 + XW += x[82] * 70.135000; // CC5H10 + XW += x[83] * 69.127000; // AC5H9-C + XW += x[84] * 69.127000; // CC5H9-B + XW += x[85] * 85.126000; // AC5H9O-C + XW += x[86] * 85.126000; // CC5H9O-B + XW += x[87] * 57.072000; // CH3CHCHO + XW += x[88] * 84.162000; // BC6H12 + XW += x[89] * 84.162000; // CC6H12 + XW += x[90] * 70.135000; // C5H10-2 + XW += x[91] * 55.100000; // IC4H7-I1 + XW += x[92] * 99.197000; // YC7H15 + XW += x[93] * 98.189000; // XC7H14 + XW += x[94] * 98.189000; // YC7H14 + XW += x[95] * 97.181000; // XC7H13-Z + XW += x[96] * 97.181000; // YC7H13-Y2 + XW += x[97] * 113.180000; // YC7H13O-Y2 + XW += x[98] * 131.195000; // YC7H15O2 + XW += x[99] * 82.146000; // ACC6H10 + XW += x[100] * 81.138000; // ACC6H9-A + XW += x[101] * 81.138000; // ACC6H9-D + XW += x[102] * 71.143000; // NEOC5H11 + XW += x[103] * 103.141000; // NEOC5H11O2 + XW += x[104] * 103.141000; // NEOC5H10OOH + XW += x[105] * 86.134000; // TC4H9CHO + XW += x[106] * 85.126000; // TC4H9CO + XW += x[107] * 114.232000; // IC8H18 + XW += x[108] * 113.224000; // AC8H17 + XW += x[109] * 113.224000; // BC8H17 + XW += x[110] * 113.224000; // CC8H17 + XW += x[111] * 113.224000; // DC8H17 + XW += x[112] * 112.216000; // IC8H16 + XW += x[113] * 112.216000; // JC8H16 + XW += x[114] * 145.222000; // AC8H17O2 + XW += x[115] * 145.222000; // BC8H17O2 + XW += x[116] * 145.222000; // CC8H17O2 + XW += x[117] * 145.222000; // DC8H17O2 + XW += x[118] * 146.230000; // CC8H17O2H + XW += x[119] * 129.223000; // CC8H17O + XW += x[120] * 145.222000; // AC8H16OOH-A + XW += x[121] * 145.222000; // AC8H16OOH-B + XW += x[122] * 145.222000; // AC8H16OOH-C + XW += x[123] * 145.222000; // BC8H16OOH-A + XW += x[124] * 145.222000; // BC8H16OOH-D + XW += x[125] * 145.222000; // CC8H16OOH-A + XW += x[126] * 145.222000; // DC8H16OOH-C + XW += x[127] * 145.222000; // DC8H16OOH-B + XW += x[128] * 128.215000; // IC8ETERAB + XW += x[129] * 128.215000; // IC8ETERAC + XW += x[130] * 128.215000; // IC8ETERBD + XW += x[131] * 177.220000; // AC8H16OOH-BO2 + XW += x[132] * 177.220000; // BC8H16OOH-AO2 + XW += x[133] * 177.220000; // BC8H16OOH-DO2 + XW += x[134] * 177.220000; // CC8H16OOH-AO2 + XW += x[135] * 177.220000; // DC8H16OOH-BO2 + XW += x[136] * 160.213000; // IC8KETAB + XW += x[137] * 160.213000; // IC8KETBA + XW += x[138] * 160.213000; // IC8KETBD + XW += x[139] * 160.213000; // IC8KETDB + XW += x[140] * 113.180000; // IC3H7COC3H6-T + XW += x[141] * 113.180000; // TC4H9COC2H4S + XW += x[142] * 28.014000; // N2 + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 143; ++id) { + c[id] = x[id] * ROW; + } + + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 143; ++id) { + wdot[id] *= 1.0e-6; + } +} + +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // H + kcharge[1] = 0; // H2 + kcharge[2] = 0; // O + kcharge[3] = 0; // O2 + kcharge[4] = 0; // OH + kcharge[5] = 0; // H2O + kcharge[6] = 0; // HO2 + kcharge[7] = 0; // H2O2 + kcharge[8] = 0; // CO + kcharge[9] = 0; // CO2 + kcharge[10] = 0; // CH2O + kcharge[11] = 0; // HCO + kcharge[12] = 0; // HO2CHO + kcharge[13] = 0; // O2CHO + kcharge[14] = 0; // OCHO + kcharge[15] = 0; // CH2OH + kcharge[16] = 0; // CH3O + kcharge[17] = 0; // CH3O2H + kcharge[18] = 0; // CH3O2 + kcharge[19] = 0; // CH4 + kcharge[20] = 0; // CH3 + kcharge[21] = 0; // CH2 + kcharge[22] = 0; // CH2(S) + kcharge[23] = 0; // C2H6 + kcharge[24] = 0; // C2H5 + kcharge[25] = 0; // C2H4 + kcharge[26] = 0; // C2H3 + kcharge[27] = 0; // C2H2 + kcharge[28] = 0; // CH3CHO + kcharge[29] = 0; // CH3CO + kcharge[30] = 0; // CH2CO + kcharge[31] = 0; // HCCO + kcharge[32] = 0; // C2H5O + kcharge[33] = 0; // C2H5O2 + kcharge[34] = 0; // C2H3O1-2 + kcharge[35] = 0; // CH3COCH3 + kcharge[36] = 0; // CH3COCH2 + kcharge[37] = 0; // C2H3CHO + kcharge[38] = 0; // C2H3CO + kcharge[39] = 0; // C2H5CO + kcharge[40] = 0; // IC3H7 + kcharge[41] = 0; // C3H6 + kcharge[42] = 0; // C3H5-A + kcharge[43] = 0; // C3H5-S + kcharge[44] = 0; // C3H5-T + kcharge[45] = 0; // C3H4-P + kcharge[46] = 0; // C3H4-A + kcharge[47] = 0; // C3H3 + kcharge[48] = 0; // C3H2 + kcharge[49] = 0; // C3H5O + kcharge[50] = 0; // C3H6OOH2-1 + kcharge[51] = 0; // C3H6OOH2-1O2 + kcharge[52] = 0; // IC3H7O2 + kcharge[53] = 0; // C3KET21 + kcharge[54] = 0; // CH3CHCO + kcharge[55] = 0; // SC4H9 + kcharge[56] = 0; // IC4H9 + kcharge[57] = 0; // TC4H9 + kcharge[58] = 0; // IC4H8 + kcharge[59] = 0; // IC4H7 + kcharge[60] = 0; // TC4H9O2 + kcharge[61] = 0; // IC4H9O2 + kcharge[62] = 0; // IC4H8O2H-I + kcharge[63] = 0; // TC4H9O + kcharge[64] = 0; // TC4H9O2H + kcharge[65] = 0; // IC4H7O + kcharge[66] = 0; // IC3H7CHO + kcharge[67] = 0; // TC3H6CHO + kcharge[68] = 0; // IC4H8OOH-IO2 + kcharge[69] = 0; // IC4KETII + kcharge[70] = 0; // IC4H7OH + kcharge[71] = 0; // IC4H6OH + kcharge[72] = 0; // IC3H5CHO + kcharge[73] = 0; // IC3H5CO + kcharge[74] = 0; // TC3H6OCHO + kcharge[75] = 0; // IC3H6CO + kcharge[76] = 0; // IC4H7OOH + kcharge[77] = 0; // TC3H6O2CHO + kcharge[78] = 0; // CH2CCH2OH + kcharge[79] = 0; // BC5H11 + kcharge[80] = 0; // AC5H10 + kcharge[81] = 0; // BC5H10 + kcharge[82] = 0; // CC5H10 + kcharge[83] = 0; // AC5H9-C + kcharge[84] = 0; // CC5H9-B + kcharge[85] = 0; // AC5H9O-C + kcharge[86] = 0; // CC5H9O-B + kcharge[87] = 0; // CH3CHCHO + kcharge[88] = 0; // BC6H12 + kcharge[89] = 0; // CC6H12 + kcharge[90] = 0; // C5H10-2 + kcharge[91] = 0; // IC4H7-I1 + kcharge[92] = 0; // YC7H15 + kcharge[93] = 0; // XC7H14 + kcharge[94] = 0; // YC7H14 + kcharge[95] = 0; // XC7H13-Z + kcharge[96] = 0; // YC7H13-Y2 + kcharge[97] = 0; // YC7H13O-Y2 + kcharge[98] = 0; // YC7H15O2 + kcharge[99] = 0; // ACC6H10 + kcharge[100] = 0; // ACC6H9-A + kcharge[101] = 0; // ACC6H9-D + kcharge[102] = 0; // NEOC5H11 + kcharge[103] = 0; // NEOC5H11O2 + kcharge[104] = 0; // NEOC5H10OOH + kcharge[105] = 0; // TC4H9CHO + kcharge[106] = 0; // TC4H9CO + kcharge[107] = 0; // IC8H18 + kcharge[108] = 0; // AC8H17 + kcharge[109] = 0; // BC8H17 + kcharge[110] = 0; // CC8H17 + kcharge[111] = 0; // DC8H17 + kcharge[112] = 0; // IC8H16 + kcharge[113] = 0; // JC8H16 + kcharge[114] = 0; // AC8H17O2 + kcharge[115] = 0; // BC8H17O2 + kcharge[116] = 0; // CC8H17O2 + kcharge[117] = 0; // DC8H17O2 + kcharge[118] = 0; // CC8H17O2H + kcharge[119] = 0; // CC8H17O + kcharge[120] = 0; // AC8H16OOH-A + kcharge[121] = 0; // AC8H16OOH-B + kcharge[122] = 0; // AC8H16OOH-C + kcharge[123] = 0; // BC8H16OOH-A + kcharge[124] = 0; // BC8H16OOH-D + kcharge[125] = 0; // CC8H16OOH-A + kcharge[126] = 0; // DC8H16OOH-C + kcharge[127] = 0; // DC8H16OOH-B + kcharge[128] = 0; // IC8ETERAB + kcharge[129] = 0; // IC8ETERAC + kcharge[130] = 0; // IC8ETERBD + kcharge[131] = 0; // AC8H16OOH-BO2 + kcharge[132] = 0; // BC8H16OOH-AO2 + kcharge[133] = 0; // BC8H16OOH-DO2 + kcharge[134] = 0; // CC8H16OOH-AO2 + kcharge[135] = 0; // DC8H16OOH-BO2 + kcharge[136] = 0; // IC8KETAB + kcharge[137] = 0; // IC8KETBA + kcharge[138] = 0; // IC8KETBD + kcharge[139] = 0; // IC8KETDB + kcharge[140] = 0; // IC3H7COC3H6-T + kcharge[141] = 0; // TC4H9COC2H4S + kcharge[142] = 0; // N2 +} + +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ + + int kchrg[143]; + CKCHRG(kchrg); + + for (int id = 0; id < 143; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/methaneIons_diRenzo/mechanism.H b/Support/Mechanism/Models/methaneIons_diRenzo/mechanism.H index 41512586d..9c93342eb 100644 --- a/Support/Mechanism/Models/methaneIons_diRenzo/mechanism.H +++ b/Support/Mechanism/Models/methaneIons_diRenzo/mechanism.H @@ -2495,29 +2495,10 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } -// Returns the mean specific heat at CP (Eq. 33) -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) -{ - amrex::Real result = 0; - amrex::Real cpor[26]; // temporary storage - cp_R(cpor, T); - - // perform dot product - for (int id = 0; id < 26; ++id) { - result += x[id] * cpor[id]; - } - - cpbl = result * 8.31446261815324e+07; -} - -// Returns the mean specific heat at CP (Eq. 34) +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) +dcvpRdT(amrex::Real* species, const amrex::Real T) { - amrex::Real result = 0.0; - - // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -2525,383 +2506,278 @@ CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) // species with midpoint at T=1050 kelvin if (T < 1050) { // species 0: N2 - result += y[0] * - (+3.73100682e+00 - 1.83159730e-03 * T + 4.32324662e-06 * T2 - - 3.04378151e-09 * T3 + 7.46071562e-13 * T4) * - 0.0356964374955379; + species[0] = -1.83159730e-03 + 8.64649324e-06 * T - 9.13134453e-09 * T2 + + 2.98428625e-12 * T3; } else { // species 0: N2 - result += y[0] * - (+2.81166073e+00 + 1.67067353e-03 * T - 6.79997428e-07 * T2 + - 1.32881379e-10 * T3 - 1.02767442e-14 * T4) * - 0.0356964374955379; + species[0] = +1.67067353e-03 - 1.35999486e-06 * T + 3.98644137e-10 * T2 - + 4.11069768e-14 * T3; } // species with midpoint at T=700 kelvin if (T < 700) { // species 1: H2 - result += y[1] * - (+2.64204438e+00 + 5.49529274e-03 * T - 1.27163634e-05 * T2 + - 1.28749173e-08 * T3 - 4.70027749e-12 * T4) * - 0.4960317460317460; + species[1] = +5.49529274e-03 - 2.54327268e-05 * T + 3.86247519e-08 * T2 - + 1.88011100e-11 * T3; // species 3: O2 - result += y[3] * - (+3.74403921e+00 - 2.79740147e-03 * T + 9.80122558e-06 * T2 - - 1.03259643e-08 * T3 + 3.79931247e-12 * T4) * - 0.0312519532470779; + species[3] = -2.79740147e-03 + 1.96024512e-05 * T - 3.09778929e-08 * T2 + + 1.51972499e-11 * T3; // species 8: HO2 - result += y[8] * - (+3.61994299e+00 + 1.05805705e-03 * T + 5.06678941e-06 * T2 - - 6.33800762e-09 * T3 + 2.41597281e-12 * T4) * - 0.0302975216627280; + species[8] = +1.05805705e-03 + 1.01335788e-05 * T - 1.90140229e-08 * T2 + + 9.66389124e-12 * T3; // species 11: CH4 - result += y[11] * - (+5.23967335e+00 - 1.46835123e-02 * T + 5.29732711e-05 * T2 - - 5.41668822e-08 * T3 + 1.96318566e-11 * T4) * - 0.0623324814560868; + species[11] = -1.46835123e-02 + 1.05946542e-04 * T - 1.62500647e-07 * T2 + + 7.85274264e-11 * T3; // species 15: C - result += y[15] * - (+2.54495192e+00 - 2.47725281e-04 * T + 5.48018277e-07 * T2 - - 5.48551250e-10 * T3 + 2.04117331e-13 * T4) * - 0.0832570144034635; + species[15] = -2.47725281e-04 + 1.09603655e-06 * T - 1.64565375e-09 * T2 + + 8.16469324e-13 * T3; // species 20: CH2O - result += y[20] * - (+4.32621296e+00 - 7.01151853e-03 * T + 3.15176961e-05 * T2 - - 3.36478638e-08 * T3 + 1.23454023e-11 * T4) * - 0.0333044694598015; + species[20] = -7.01151853e-03 + 6.30353922e-05 * T - 1.00943591e-07 * T2 + + 4.93816092e-11 * T3; } else { // species 1: H2 - result += y[1] * - (+3.78199881e+00 - 1.01873259e-03 * T + 1.24226233e-06 * T2 - - 4.19011898e-10 * T3 + 4.75543793e-14 * T4) * - 0.4960317460317460; + species[1] = -1.01873259e-03 + 2.48452466e-06 * T - 1.25703569e-09 * T2 + + 1.90217517e-13 * T3; // species 3: O2 - result += y[3] * - (+2.82012408e+00 + 2.48211357e-03 * T - 1.51202094e-06 * T2 + - 4.48556201e-10 * T3 - 4.87305668e-14 * T4) * - 0.0312519532470779; + species[3] = +2.48211357e-03 - 3.02404188e-06 * T + 1.34566860e-09 * T2 - + 1.94922267e-13 * T3; // species 8: HO2 - result += y[8] * - (+3.02391889e+00 + 4.46390907e-03 * T - 2.23146492e-06 * T2 + - 6.12710799e-10 * T3 - 6.64266237e-14 * T4) * - 0.0302975216627280; + species[8] = +4.46390907e-03 - 4.46292984e-06 * T + 1.83813240e-09 * T2 - + 2.65706495e-13 * T3; // species 11: CH4 - result += y[11] * - (+5.05346405e-01 + 1.23697845e-02 * T - 4.99807922e-06 * T2 + - 1.04392765e-09 * T3 - 8.62897416e-14 * T4) * - 0.0623324814560868; + species[11] = +1.23697845e-02 - 9.99615844e-06 * T + 3.13178295e-09 * T2 - + 3.45158966e-13 * T3; // species 15: C - result += y[15] * - (+2.49472531e+00 + 3.92839476e-05 * T - 6.70014980e-08 * T2 + - 3.71818694e-11 * T3 - 5.07306885e-15 * T4) * - 0.0832570144034635; + species[15] = +3.92839476e-05 - 1.34002996e-07 * T + 1.11545608e-10 * T2 - + 2.02922754e-14 * T3; // species 20: CH2O - result += y[20] * - (+1.33335652e+00 + 1.00905183e-02 * T - 5.12952562e-06 * T2 + - 1.25425207e-09 * T3 - 1.19639109e-13 * T4) * - 0.0333044694598015; + species[20] = +1.00905183e-02 - 1.02590512e-05 * T + 3.76275621e-09 * T2 - + 4.78556436e-13 * T3; } // species with midpoint at T=860 kelvin if (T < 860) { // species 2: H - result += y[2] * - (+2.49950544e+00 + 2.99164046e-06 * T - 5.92759759e-09 * T2 + - 4.87810165e-12 * T3 - 1.45539320e-15 * T4) * - 0.9920634920634921; + species[2] = +2.99164046e-06 - 1.18551952e-08 * T + 1.46343049e-11 * T2 - + 5.82157280e-15 * T3; } else { // species 2: H - result += y[2] * - (+2.50031493e+00 - 7.73406828e-07 * T + 6.39345346e-10 * T2 - - 2.12551791e-13 * T3 + 2.44479191e-17 * T4) * - 0.9920634920634921; + species[2] = -7.73406828e-07 + 1.27869069e-09 * T - 6.37655373e-13 * T2 + + 9.77916764e-17 * T3; } // species with midpoint at T=720 kelvin if (T < 720) { // species 4: O - result += y[4] * - (+3.14799201e+00 - 3.11174065e-03 * T + 6.18137897e-06 * T2 - - 5.63808798e-09 * T3 + 1.94866016e-12 * T4) * - 0.0625039064941559; + species[4] = -3.11174065e-03 + 1.23627579e-05 * T - 1.69142639e-08 * T2 + + 7.79464064e-12 * T3; } else { // species 4: O - result += y[4] * - (+2.62549143e+00 - 2.08959644e-04 * T + 1.33918546e-07 * T2 - - 3.85875896e-11 * T3 + 4.38918689e-15 * T4) * - 0.0625039064941559; + species[4] = -2.08959644e-04 + 2.67837092e-07 * T - 1.15762769e-10 * T2 + + 1.75567476e-14 * T3; } // species with midpoint at T=1420 kelvin if (T < 1420) { // species 5: H2O - result += y[5] * - (+4.06061172e+00 - 8.65807189e-04 * T + 3.24409528e-06 * T2 - - 1.80243079e-09 * T3 + 3.32483293e-13 * T4) * - 0.0555092978073827; + species[5] = -8.65807189e-04 + 6.48819056e-06 * T - 5.40729237e-09 * T2 + + 1.32993317e-12 * T3; } else { // species 5: H2O - result += y[5] * - (+2.66777075e+00 + 3.05768849e-03 * T - 9.00442411e-07 * T2 + - 1.43361552e-10 * T3 - 1.00857817e-14 * T4) * - 0.0555092978073827; + species[5] = +3.05768849e-03 - 1.80088482e-06 * T + 4.30084656e-10 * T2 - + 4.03431268e-14 * T3; } // species with midpoint at T=1700 kelvin if (T < 1700) { // species 6: OH - result += y[6] * - (+3.91354631e+00 - 1.66275926e-03 * T + 2.30920029e-06 * T2 - - 1.02359508e-09 * T3 + 1.58829629e-13 * T4) * - 0.0587993179279120; + species[6] = -1.66275926e-03 + 4.61840058e-06 * T - 3.07078524e-09 * T2 + + 6.35318516e-13 * T3; } else { // species 6: OH - result += y[6] * - (+2.49867369e+00 + 1.66635279e-03 * T - 6.28251516e-07 * T2 + - 1.28346806e-10 * T3 - 1.05735894e-14 * T4) * - 0.0587993179279120; + species[6] = +1.66635279e-03 - 1.25650303e-06 * T + 3.85040418e-10 * T2 - + 4.22943576e-14 * T3; } // species with midpoint at T=1800 kelvin if (T < 1800) { // species 7: H2O2 - result += y[7] * - (+3.34774224e+00 + 7.05005437e-03 * T - 3.84522006e-06 * T2 + - 1.16720661e-09 * T3 - 1.47618105e-13 * T4) * - 0.0293996589639560; + species[7] = +7.05005437e-03 - 7.69044012e-06 * T + 3.50161983e-09 * T2 - + 5.90472420e-13 * T3; // species 13: CH2 - result += y[13] * - (+3.76489460e+00 + 1.43839191e-03 * T + 4.75583077e-07 * T2 - - 4.31788591e-10 * T3 + 7.58292874e-14 * T4) * - 0.0712910814857061; + species[13] = +1.43839191e-03 + 9.51166154e-07 * T - 1.29536577e-09 * T2 + + 3.03317150e-13 * T3; // species 17: CH3OH - result += y[17] * - (+8.47330479e-01 + 1.63086904e-02 * T - 8.48344961e-06 * T2 + - 2.29304341e-09 * T3 - 2.59952013e-13 * T4) * - 0.0312090381374446; + species[17] = +1.63086904e-02 - 1.69668992e-05 * T + 6.87913023e-09 * T2 - + 1.03980805e-12 * T3; } else { // species 7: H2O2 - result += y[7] * - (+4.76869639e+00 + 3.89237848e-03 * T - 1.21382349e-06 * T2 + - 1.92615285e-10 * T3 - 1.22581990e-14 * T4) * - 0.0293996589639560; + species[7] = +3.89237848e-03 - 2.42764698e-06 * T + 5.77845855e-10 * T2 - + 4.90327960e-14 * T3; // species 13: CH2 - result += y[13] * - (+2.81272972e+00 + 3.55431388e-03 * T - 1.28768523e-06 * T2 + - 2.21273744e-10 * T3 - 1.48738147e-14 * T4) * - 0.0712910814857061; + species[13] = +3.55431388e-03 - 2.57537046e-06 * T + 6.63821232e-10 * T2 - + 5.94952588e-14 * T3; // species 17: CH3OH - result += y[17] * - (+2.71701530e+00 + 1.21538353e-02 * T - 5.02107031e-06 * T2 + - 1.01068070e-09 * T3 - 8.18460823e-14 * T4) * - 0.0312090381374446; + species[17] = +1.21538353e-02 - 1.00421406e-05 * T + 3.03204210e-09 * T2 - + 3.27384329e-13 * T3; } // species with midpoint at T=960 kelvin if (T < 960) { // species 9: CO - result += y[9] * - (+3.75723891e+00 - 2.14465241e-03 * T + 5.42079005e-06 * T2 - - 4.17025963e-09 * T3 + 1.11901127e-12 * T4) * - 0.0357015351660121; + species[9] = -2.14465241e-03 + 1.08415801e-05 * T - 1.25107789e-08 * T2 + + 4.47604508e-12 * T3; } else { // species 9: CO - result += y[9] * - (+2.79255381e+00 + 1.87486886e-03 * T - 8.59711926e-07 * T2 + - 1.91200070e-10 * T3 - 1.67855286e-14 * T4) * - 0.0357015351660121; + species[9] = +1.87486886e-03 - 1.71942385e-06 * T + 5.73600210e-10 * T2 - + 6.71421144e-14 * T3; } // species with midpoint at T=1450 kelvin if (T < 1450) { // species 10: CO2 - result += y[10] * - (+2.31684347e+00 + 9.22755036e-03 * T - 7.75654093e-06 * T2 + - 3.28225360e-09 * T3 - 5.48722482e-13 * T4) * - 0.0227226249176305; + species[10] = +9.22755036e-03 - 1.55130819e-05 * T + 9.84676080e-09 * T2 - + 2.19488993e-12 * T3; } else { // species 10: CO2 - result += y[10] * - (+4.70876468e+00 + 2.62914704e-03 * T - 9.30606462e-07 * T2 + - 1.43892920e-10 * T3 - 7.62581414e-15 * T4) * - 0.0227226249176305; + species[10] = +2.62914704e-03 - 1.86121292e-06 * T + 4.31678760e-10 * T2 - + 3.05032566e-14 * T3; } // species with midpoint at T=1060 kelvin if (T < 1060) { // species 12: CH3 - result += y[12] * - (+3.47829310e+00 + 3.54764773e-03 * T + 1.47408440e-06 * T2 - - 1.94375955e-09 * T3 + 5.21921232e-13 * T4) * - 0.0665114732291320; + species[12] = +3.54764773e-03 + 2.94816880e-06 * T - 5.83127865e-09 * T2 + + 2.08768493e-12 * T3; } else { // species 12: CH3 - result += y[12] * - (+2.78805104e+00 + 6.15233477e-03 * T - 2.21179349e-06 * T2 + - 3.74402648e-10 * T3 - 2.48151349e-14 * T4) * - 0.0665114732291320; + species[12] = +6.15233477e-03 - 4.42358698e-06 * T + 1.12320794e-09 * T2 - + 9.92605396e-14 * T3; } // species with midpoint at T=970 kelvin if (T < 970) { // species 14: CH2(S) - result += y[14] * - (+4.18185434e+00 - 2.21134314e-03 * T + 7.71527541e-06 * T2 - - 5.95950381e-09 * T3 + 1.58314628e-12 * T4) * - 0.0712910814857061; + species[14] = -2.21134314e-03 + 1.54305508e-05 * T - 1.78785114e-08 * T2 + + 6.33258512e-12 * T3; } else { // species 14: CH2(S) - result += y[14] * - (+2.75934299e+00 + 3.65468307e-03 * T - 1.35589914e-06 * T2 + - 2.74980411e-10 * T3 - 2.36795472e-14 * T4) * - 0.0712910814857061; + species[14] = +3.65468307e-03 - 2.71179828e-06 * T + 8.24941233e-10 * T2 - + 9.47181888e-14 * T3; } // species with midpoint at T=1590 kelvin if (T < 1590) { // species 16: CH - result += y[16] * - (+3.77264332e+00 - 1.58547350e-03 * T + 2.83512238e-06 * T2 - - 1.36146058e-09 * T3 + 2.23995332e-13 * T4) * - 0.0768108149627468; + species[16] = -1.58547350e-03 + 5.67024476e-06 * T - 4.08438174e-09 * T2 + + 8.95981328e-13 * T3; } else { // species 16: CH - result += y[16] * - (+2.27990128e+00 + 2.16985238e-03 * T - 7.07637885e-07 * T2 + - 1.23973494e-10 * T3 - 9.56348515e-15 * T4) * - 0.0768108149627468; + species[16] = +2.16985238e-03 - 1.41527577e-06 * T + 3.71920482e-10 * T2 - + 3.82539406e-14 * T3; } // species with midpoint at T=1740 kelvin if (T < 1740) { // species 18: CH3O - result += y[18] * - (+8.89660985e-01 + 1.70119767e-02 * T - 1.13807351e-05 * T2 + - 3.88280928e-09 * T3 - 5.32841479e-13 * T4) * - 0.0322227234645872; - } else { + species[18] = +1.70119767e-02 - 2.27614702e-05 * T + 1.16484278e-08 * T2 - + 2.13136592e-12 * T3; + } else { // species 18: CH3O - result += y[18] * - (+5.72238062e+00 + 5.90227637e-03 * T - 1.80340720e-06 * T2 + - 2.13335009e-10 * T3 - 5.61816409e-15 * T4) * - 0.0322227234645872; + species[18] = +5.90227637e-03 - 3.60681440e-06 * T + 6.40005027e-10 * T2 - + 2.24726564e-14 * T3; } // species with midpoint at T=1360 kelvin if (T < 1360) { // species 19: CH2OH - result += y[19] * - (+2.34821579e+00 + 1.39600168e-02 * T - 1.08632206e-05 * T2 + - 4.62498416e-09 * T3 - 8.08499162e-13 * T4) * - 0.0322227234645872; + species[19] = +1.39600168e-02 - 2.17264412e-05 * T + 1.38749525e-08 * T2 - + 3.23399665e-12 * T3; } else { // species 19: CH2OH - result += y[19] * - (+5.04534950e+00 + 6.02727059e-03 * T - 2.11386821e-06 * T2 + - 3.36085905e-10 * T3 - 2.00987482e-14 * T4) * - 0.0322227234645872; + species[19] = +6.02727059e-03 - 4.22773642e-06 * T + 1.00825771e-09 * T2 - + 8.03949928e-14 * T3; } // species with midpoint at T=770 kelvin if (T < 770) { // species 21: HCO - result += y[21] * - (+4.03483979e+00 - 2.15836864e-03 * T + 1.18233875e-05 * T2 - - 1.18459406e-08 * T3 + 4.00593954e-12 * T4) * - 0.0344613688055690; + species[21] = -2.15836864e-03 + 2.36467750e-05 * T - 3.55378218e-08 * T2 + + 1.60237582e-11 * T3; } else { // species 21: HCO - result += y[21] * - (+2.60049318e+00 + 5.29278258e-03 * T - 2.69184211e-06 * T2 + - 7.21357798e-10 * T3 - 7.43521409e-14 * T4) * - 0.0344613688055690; + species[21] = +5.29278258e-03 - 5.38368422e-06 * T + 2.16407339e-09 * T2 - + 2.97408564e-13 * T3; } // species with midpoint at T=3654.18 kelvin if (T < 3654.18) { // species 22: CHO+ - result += y[22] * - (+2.87627680e+00 + 4.94860200e-03 * T - 2.30853060e-06 * T2 + - 5.11217520e-10 * T3 - 4.35206310e-14 * T4) * - 0.0344620203036721; + species[22] = +4.94860200e-03 - 4.61706120e-06 * T + 1.53365256e-09 * T2 - + 1.74082524e-13 * T3; } else { // species 22: CHO+ - result += y[22] * - (+6.91572650e+00 + 1.66311070e-04 * T - 1.84763430e-08 * T2 + - 9.08564290e-13 * T3 - 1.64544410e-17 * T4) * - 0.0344620203036721; + species[22] = +1.66311070e-04 - 3.69526860e-08 * T + 2.72569287e-12 * T2 - + 6.58177640e-17 * T3; } // species with midpoint at T=5430.9 kelvin if (T < 5430.9) { // species 23: H3O+ - result += y[23] * - (+2.68852320e+00 + 5.44536540e-03 * T - 1.70555660e-06 * T2 + - 2.48332930e-10 * T3 - 1.37694400e-14 * T4) * - 0.0525694600509701; + species[23] = +5.44536540e-03 - 3.41111320e-06 * T + 7.44998790e-10 * T2 - + 5.50777600e-14 * T3; } else { // species 23: H3O+ - result += y[23] * - (+8.95088030e+00 + 2.52816680e-04 * T - 2.45943970e-08 * T2 + - 1.08783180e-12 * T3 - 1.80908370e-17 * T4) * - 0.0525694600509701; + species[23] = +2.52816680e-04 - 4.91887940e-08 * T + 3.26349540e-12 * T2 - + 7.23633480e-17 * T3; } // species with midpoint at T=2008.71 kelvin if (T < 2008.71) { // species 24: O2- - result += y[24] * - (+3.10217180e+00 + 2.79808750e-03 * T - 2.26511260e-06 * T2 + - 8.69165170e-10 * T3 - 1.27218840e-13 * T4) * - 0.0312514174667246; + species[24] = +2.79808750e-03 - 4.53022520e-06 * T + 2.60749551e-09 * T2 - + 5.08875360e-13 * T3; } else { // species 24: O2- - result += y[24] * - (+4.25928670e+00 + 2.24680720e-04 * T - 5.13979550e-08 * T2 + - 7.35459780e-12 * T3 - 3.85586520e-16 * T4) * - 0.0312514174667246; + species[24] = +2.24680720e-04 - 1.02795910e-07 * T + 2.20637934e-11 * T2 - + 1.54234608e-15 * T3; } // species with midpoint at T=27300 kelvin if (T < 27300) { // species 25: E - result += y[25] * - (+2.50000000e+00 - 8.15026080e-18 * T + 1.30298670e-21 * T2 - - 7.26483330e-26 * T3 + 1.30662470e-30 * T4) * - 1822.8884868472639482; + species[25] = -8.15026080e-18 + 2.60597340e-21 * T - 2.17944999e-25 * T2 + + 5.22649880e-30 * T3; } else { // species 25: E - result += y[25] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * - 1822.8884868472639482; + species[25] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; } - - cpbs = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 35) +// Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) +CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) { amrex::Real result = 0; - amrex::Real cvor[26]; // temporary storage - cv_R(cvor, T); + amrex::Real cpor[26]; // temporary storage + cp_R(cpor, T); // perform dot product for (int id = 0; id < 26; ++id) { - result += x[id] * cvor[id]; + result += x[id] * cpor[id]; } - cvbl = result * 8.31446261815324e+07; + cpbl = result * 8.31446261815324e+07; } -// Returns the mean specific heat at CV (Eq. 36) +// Returns the mean specific heat at CP (Eq. 34) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) +CKCPBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cpbs) { amrex::Real result = 0.0; - // compute Cv/R at the given temperature + + // compute Cp/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; @@ -2910,13 +2786,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1050) { // species 0: N2 result += y[0] * - (+2.73100682e+00 - 1.83159730e-03 * T + 4.32324662e-06 * T2 - + (+3.73100682e+00 - 1.83159730e-03 * T + 4.32324662e-06 * T2 - 3.04378151e-09 * T3 + 7.46071562e-13 * T4) * 0.0356964374955379; } else { // species 0: N2 result += y[0] * - (+1.81166073e+00 + 1.67067353e-03 * T - 6.79997428e-07 * T2 + + (+2.81166073e+00 + 1.67067353e-03 * T - 6.79997428e-07 * T2 + 1.32881379e-10 * T3 - 1.02767442e-14 * T4) * 0.0356964374955379; } @@ -2925,63 +2801,63 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 700) { // species 1: H2 result += y[1] * - (+1.64204438e+00 + 5.49529274e-03 * T - 1.27163634e-05 * T2 + + (+2.64204438e+00 + 5.49529274e-03 * T - 1.27163634e-05 * T2 + 1.28749173e-08 * T3 - 4.70027749e-12 * T4) * 0.4960317460317460; // species 3: O2 result += y[3] * - (+2.74403921e+00 - 2.79740147e-03 * T + 9.80122558e-06 * T2 - + (+3.74403921e+00 - 2.79740147e-03 * T + 9.80122558e-06 * T2 - 1.03259643e-08 * T3 + 3.79931247e-12 * T4) * 0.0312519532470779; // species 8: HO2 result += y[8] * - (+2.61994299e+00 + 1.05805705e-03 * T + 5.06678941e-06 * T2 - + (+3.61994299e+00 + 1.05805705e-03 * T + 5.06678941e-06 * T2 - 6.33800762e-09 * T3 + 2.41597281e-12 * T4) * 0.0302975216627280; // species 11: CH4 result += y[11] * - (+4.23967335e+00 - 1.46835123e-02 * T + 5.29732711e-05 * T2 - + (+5.23967335e+00 - 1.46835123e-02 * T + 5.29732711e-05 * T2 - 5.41668822e-08 * T3 + 1.96318566e-11 * T4) * 0.0623324814560868; // species 15: C result += y[15] * - (+1.54495192e+00 - 2.47725281e-04 * T + 5.48018277e-07 * T2 - + (+2.54495192e+00 - 2.47725281e-04 * T + 5.48018277e-07 * T2 - 5.48551250e-10 * T3 + 2.04117331e-13 * T4) * 0.0832570144034635; // species 20: CH2O result += y[20] * - (+3.32621296e+00 - 7.01151853e-03 * T + 3.15176961e-05 * T2 - + (+4.32621296e+00 - 7.01151853e-03 * T + 3.15176961e-05 * T2 - 3.36478638e-08 * T3 + 1.23454023e-11 * T4) * 0.0333044694598015; } else { // species 1: H2 result += y[1] * - (+2.78199881e+00 - 1.01873259e-03 * T + 1.24226233e-06 * T2 - + (+3.78199881e+00 - 1.01873259e-03 * T + 1.24226233e-06 * T2 - 4.19011898e-10 * T3 + 4.75543793e-14 * T4) * 0.4960317460317460; // species 3: O2 result += y[3] * - (+1.82012408e+00 + 2.48211357e-03 * T - 1.51202094e-06 * T2 + + (+2.82012408e+00 + 2.48211357e-03 * T - 1.51202094e-06 * T2 + 4.48556201e-10 * T3 - 4.87305668e-14 * T4) * 0.0312519532470779; // species 8: HO2 result += y[8] * - (+2.02391889e+00 + 4.46390907e-03 * T - 2.23146492e-06 * T2 + + (+3.02391889e+00 + 4.46390907e-03 * T - 2.23146492e-06 * T2 + 6.12710799e-10 * T3 - 6.64266237e-14 * T4) * 0.0302975216627280; // species 11: CH4 result += y[11] * - (-4.94653595e-01 + 1.23697845e-02 * T - 4.99807922e-06 * T2 + + (+5.05346405e-01 + 1.23697845e-02 * T - 4.99807922e-06 * T2 + 1.04392765e-09 * T3 - 8.62897416e-14 * T4) * 0.0623324814560868; // species 15: C result += y[15] * - (+1.49472531e+00 + 3.92839476e-05 * T - 6.70014980e-08 * T2 + + (+2.49472531e+00 + 3.92839476e-05 * T - 6.70014980e-08 * T2 + 3.71818694e-11 * T3 - 5.07306885e-15 * T4) * 0.0832570144034635; // species 20: CH2O result += y[20] * - (+3.33356520e-01 + 1.00905183e-02 * T - 5.12952562e-06 * T2 + + (+1.33335652e+00 + 1.00905183e-02 * T - 5.12952562e-06 * T2 + 1.25425207e-09 * T3 - 1.19639109e-13 * T4) * 0.0333044694598015; } @@ -2990,13 +2866,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 860) { // species 2: H result += y[2] * - (+1.49950544e+00 + 2.99164046e-06 * T - 5.92759759e-09 * T2 + + (+2.49950544e+00 + 2.99164046e-06 * T - 5.92759759e-09 * T2 + 4.87810165e-12 * T3 - 1.45539320e-15 * T4) * 0.9920634920634921; } else { // species 2: H result += y[2] * - (+1.50031493e+00 - 7.73406828e-07 * T + 6.39345346e-10 * T2 - + (+2.50031493e+00 - 7.73406828e-07 * T + 6.39345346e-10 * T2 - 2.12551791e-13 * T3 + 2.44479191e-17 * T4) * 0.9920634920634921; } @@ -3005,13 +2881,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 720) { // species 4: O result += y[4] * - (+2.14799201e+00 - 3.11174065e-03 * T + 6.18137897e-06 * T2 - + (+3.14799201e+00 - 3.11174065e-03 * T + 6.18137897e-06 * T2 - 5.63808798e-09 * T3 + 1.94866016e-12 * T4) * 0.0625039064941559; } else { // species 4: O result += y[4] * - (+1.62549143e+00 - 2.08959644e-04 * T + 1.33918546e-07 * T2 - + (+2.62549143e+00 - 2.08959644e-04 * T + 1.33918546e-07 * T2 - 3.85875896e-11 * T3 + 4.38918689e-15 * T4) * 0.0625039064941559; } @@ -3020,13 +2896,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1420) { // species 5: H2O result += y[5] * - (+3.06061172e+00 - 8.65807189e-04 * T + 3.24409528e-06 * T2 - + (+4.06061172e+00 - 8.65807189e-04 * T + 3.24409528e-06 * T2 - 1.80243079e-09 * T3 + 3.32483293e-13 * T4) * 0.0555092978073827; } else { // species 5: H2O result += y[5] * - (+1.66777075e+00 + 3.05768849e-03 * T - 9.00442411e-07 * T2 + + (+2.66777075e+00 + 3.05768849e-03 * T - 9.00442411e-07 * T2 + 1.43361552e-10 * T3 - 1.00857817e-14 * T4) * 0.0555092978073827; } @@ -3035,13 +2911,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1700) { // species 6: OH result += y[6] * - (+2.91354631e+00 - 1.66275926e-03 * T + 2.30920029e-06 * T2 - + (+3.91354631e+00 - 1.66275926e-03 * T + 2.30920029e-06 * T2 - 1.02359508e-09 * T3 + 1.58829629e-13 * T4) * 0.0587993179279120; } else { // species 6: OH result += y[6] * - (+1.49867369e+00 + 1.66635279e-03 * T - 6.28251516e-07 * T2 + + (+2.49867369e+00 + 1.66635279e-03 * T - 6.28251516e-07 * T2 + 1.28346806e-10 * T3 - 1.05735894e-14 * T4) * 0.0587993179279120; } @@ -3050,33 +2926,33 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1800) { // species 7: H2O2 result += y[7] * - (+2.34774224e+00 + 7.05005437e-03 * T - 3.84522006e-06 * T2 + + (+3.34774224e+00 + 7.05005437e-03 * T - 3.84522006e-06 * T2 + 1.16720661e-09 * T3 - 1.47618105e-13 * T4) * 0.0293996589639560; // species 13: CH2 result += y[13] * - (+2.76489460e+00 + 1.43839191e-03 * T + 4.75583077e-07 * T2 - + (+3.76489460e+00 + 1.43839191e-03 * T + 4.75583077e-07 * T2 - 4.31788591e-10 * T3 + 7.58292874e-14 * T4) * 0.0712910814857061; // species 17: CH3OH result += y[17] * - (-1.52669521e-01 + 1.63086904e-02 * T - 8.48344961e-06 * T2 + + (+8.47330479e-01 + 1.63086904e-02 * T - 8.48344961e-06 * T2 + 2.29304341e-09 * T3 - 2.59952013e-13 * T4) * 0.0312090381374446; } else { // species 7: H2O2 result += y[7] * - (+3.76869639e+00 + 3.89237848e-03 * T - 1.21382349e-06 * T2 + + (+4.76869639e+00 + 3.89237848e-03 * T - 1.21382349e-06 * T2 + 1.92615285e-10 * T3 - 1.22581990e-14 * T4) * 0.0293996589639560; // species 13: CH2 result += y[13] * - (+1.81272972e+00 + 3.55431388e-03 * T - 1.28768523e-06 * T2 + + (+2.81272972e+00 + 3.55431388e-03 * T - 1.28768523e-06 * T2 + 2.21273744e-10 * T3 - 1.48738147e-14 * T4) * 0.0712910814857061; // species 17: CH3OH result += y[17] * - (+1.71701530e+00 + 1.21538353e-02 * T - 5.02107031e-06 * T2 + + (+2.71701530e+00 + 1.21538353e-02 * T - 5.02107031e-06 * T2 + 1.01068070e-09 * T3 - 8.18460823e-14 * T4) * 0.0312090381374446; } @@ -3085,13 +2961,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 960) { // species 9: CO result += y[9] * - (+2.75723891e+00 - 2.14465241e-03 * T + 5.42079005e-06 * T2 - + (+3.75723891e+00 - 2.14465241e-03 * T + 5.42079005e-06 * T2 - 4.17025963e-09 * T3 + 1.11901127e-12 * T4) * 0.0357015351660121; } else { // species 9: CO result += y[9] * - (+1.79255381e+00 + 1.87486886e-03 * T - 8.59711926e-07 * T2 + + (+2.79255381e+00 + 1.87486886e-03 * T - 8.59711926e-07 * T2 + 1.91200070e-10 * T3 - 1.67855286e-14 * T4) * 0.0357015351660121; } @@ -3100,13 +2976,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1450) { // species 10: CO2 result += y[10] * - (+1.31684347e+00 + 9.22755036e-03 * T - 7.75654093e-06 * T2 + + (+2.31684347e+00 + 9.22755036e-03 * T - 7.75654093e-06 * T2 + 3.28225360e-09 * T3 - 5.48722482e-13 * T4) * 0.0227226249176305; } else { // species 10: CO2 result += y[10] * - (+3.70876468e+00 + 2.62914704e-03 * T - 9.30606462e-07 * T2 + + (+4.70876468e+00 + 2.62914704e-03 * T - 9.30606462e-07 * T2 + 1.43892920e-10 * T3 - 7.62581414e-15 * T4) * 0.0227226249176305; } @@ -3115,13 +2991,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1060) { // species 12: CH3 result += y[12] * - (+2.47829310e+00 + 3.54764773e-03 * T + 1.47408440e-06 * T2 - + (+3.47829310e+00 + 3.54764773e-03 * T + 1.47408440e-06 * T2 - 1.94375955e-09 * T3 + 5.21921232e-13 * T4) * 0.0665114732291320; } else { // species 12: CH3 result += y[12] * - (+1.78805104e+00 + 6.15233477e-03 * T - 2.21179349e-06 * T2 + + (+2.78805104e+00 + 6.15233477e-03 * T - 2.21179349e-06 * T2 + 3.74402648e-10 * T3 - 2.48151349e-14 * T4) * 0.0665114732291320; } @@ -3130,13 +3006,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 970) { // species 14: CH2(S) result += y[14] * - (+3.18185434e+00 - 2.21134314e-03 * T + 7.71527541e-06 * T2 - + (+4.18185434e+00 - 2.21134314e-03 * T + 7.71527541e-06 * T2 - 5.95950381e-09 * T3 + 1.58314628e-12 * T4) * 0.0712910814857061; } else { // species 14: CH2(S) result += y[14] * - (+1.75934299e+00 + 3.65468307e-03 * T - 1.35589914e-06 * T2 + + (+2.75934299e+00 + 3.65468307e-03 * T - 1.35589914e-06 * T2 + 2.74980411e-10 * T3 - 2.36795472e-14 * T4) * 0.0712910814857061; } @@ -3145,13 +3021,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1590) { // species 16: CH result += y[16] * - (+2.77264332e+00 - 1.58547350e-03 * T + 2.83512238e-06 * T2 - + (+3.77264332e+00 - 1.58547350e-03 * T + 2.83512238e-06 * T2 - 1.36146058e-09 * T3 + 2.23995332e-13 * T4) * 0.0768108149627468; } else { // species 16: CH result += y[16] * - (+1.27990128e+00 + 2.16985238e-03 * T - 7.07637885e-07 * T2 + + (+2.27990128e+00 + 2.16985238e-03 * T - 7.07637885e-07 * T2 + 1.23973494e-10 * T3 - 9.56348515e-15 * T4) * 0.0768108149627468; } @@ -3160,13 +3036,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1740) { // species 18: CH3O result += y[18] * - (-1.10339015e-01 + 1.70119767e-02 * T - 1.13807351e-05 * T2 + + (+8.89660985e-01 + 1.70119767e-02 * T - 1.13807351e-05 * T2 + 3.88280928e-09 * T3 - 5.32841479e-13 * T4) * 0.0322227234645872; } else { // species 18: CH3O result += y[18] * - (+4.72238062e+00 + 5.90227637e-03 * T - 1.80340720e-06 * T2 + + (+5.72238062e+00 + 5.90227637e-03 * T - 1.80340720e-06 * T2 + 2.13335009e-10 * T3 - 5.61816409e-15 * T4) * 0.0322227234645872; } @@ -3175,13 +3051,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 1360) { // species 19: CH2OH result += y[19] * - (+1.34821579e+00 + 1.39600168e-02 * T - 1.08632206e-05 * T2 + + (+2.34821579e+00 + 1.39600168e-02 * T - 1.08632206e-05 * T2 + 4.62498416e-09 * T3 - 8.08499162e-13 * T4) * 0.0322227234645872; } else { // species 19: CH2OH result += y[19] * - (+4.04534950e+00 + 6.02727059e-03 * T - 2.11386821e-06 * T2 + + (+5.04534950e+00 + 6.02727059e-03 * T - 2.11386821e-06 * T2 + 3.36085905e-10 * T3 - 2.00987482e-14 * T4) * 0.0322227234645872; } @@ -3190,13 +3066,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 770) { // species 21: HCO result += y[21] * - (+3.03483979e+00 - 2.15836864e-03 * T + 1.18233875e-05 * T2 - + (+4.03483979e+00 - 2.15836864e-03 * T + 1.18233875e-05 * T2 - 1.18459406e-08 * T3 + 4.00593954e-12 * T4) * 0.0344613688055690; } else { // species 21: HCO result += y[21] * - (+1.60049318e+00 + 5.29278258e-03 * T - 2.69184211e-06 * T2 + + (+2.60049318e+00 + 5.29278258e-03 * T - 2.69184211e-06 * T2 + 7.21357798e-10 * T3 - 7.43521409e-14 * T4) * 0.0344613688055690; } @@ -3205,13 +3081,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 3654.18) { // species 22: CHO+ result += y[22] * - (+1.87627680e+00 + 4.94860200e-03 * T - 2.30853060e-06 * T2 + + (+2.87627680e+00 + 4.94860200e-03 * T - 2.30853060e-06 * T2 + 5.11217520e-10 * T3 - 4.35206310e-14 * T4) * 0.0344620203036721; } else { // species 22: CHO+ result += y[22] * - (+5.91572650e+00 + 1.66311070e-04 * T - 1.84763430e-08 * T2 + + (+6.91572650e+00 + 1.66311070e-04 * T - 1.84763430e-08 * T2 + 9.08564290e-13 * T3 - 1.64544410e-17 * T4) * 0.0344620203036721; } @@ -3220,13 +3096,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 5430.9) { // species 23: H3O+ result += y[23] * - (+1.68852320e+00 + 5.44536540e-03 * T - 1.70555660e-06 * T2 + + (+2.68852320e+00 + 5.44536540e-03 * T - 1.70555660e-06 * T2 + 2.48332930e-10 * T3 - 1.37694400e-14 * T4) * 0.0525694600509701; } else { // species 23: H3O+ result += y[23] * - (+7.95088030e+00 + 2.52816680e-04 * T - 2.45943970e-08 * T2 + + (+8.95088030e+00 + 2.52816680e-04 * T - 2.45943970e-08 * T2 + 1.08783180e-12 * T3 - 1.80908370e-17 * T4) * 0.0525694600509701; } @@ -3235,13 +3111,13 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 2008.71) { // species 24: O2- result += y[24] * - (+2.10217180e+00 + 2.79808750e-03 * T - 2.26511260e-06 * T2 + + (+3.10217180e+00 + 2.79808750e-03 * T - 2.26511260e-06 * T2 + 8.69165170e-10 * T3 - 1.27218840e-13 * T4) * 0.0312514174667246; } else { // species 24: O2- result += y[24] * - (+3.25928670e+00 + 2.24680720e-04 * T - 5.13979550e-08 * T2 + + (+4.25928670e+00 + 2.24680720e-04 * T - 5.13979550e-08 * T2 + 7.35459780e-12 * T3 - 3.85586520e-16 * T4) * 0.0312514174667246; } @@ -3250,479 +3126,424 @@ CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) if (T < 27300) { // species 25: E result += y[25] * - (+1.50000000e+00 - 8.15026080e-18 * T + 1.30298670e-21 * T2 - + (+2.50000000e+00 - 8.15026080e-18 * T + 1.30298670e-21 * T2 - 7.26483330e-26 * T3 + 1.30662470e-30 * T4) * 1822.8884868472639482; } else { // species 25: E result += y[25] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * 1822.8884868472639482; } - cvbs = result * 8.31446261815324e+07; + cpbs = result * 8.31446261815324e+07; } -// Returns the mean enthalpy of the mixture in molar units +// Returns the mean specific heat at CV (Eq. 35) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) +CKCVBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cvbl) { amrex::Real result = 0; - amrex::Real hml[26]; // temporary storage - amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesEnthalpy(hml, T); + amrex::Real cvor[26]; // temporary storage + cv_R(cvor, T); // perform dot product for (int id = 0; id < 26; ++id) { - result += x[id] * hml[id]; + result += x[id] * cvor[id]; } - hbml = result * RT; + cvbl = result * 8.31446261815324e+07; } -// Returns mean enthalpy of mixture in mass units +// Returns the mean specific heat at CV (Eq. 36) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) +CKCVBS(const amrex::Real T, const amrex::Real y[], amrex::Real& cvbs) { amrex::Real result = 0.0; + // compute Cv/R at the given temperature const amrex::Real T2 = T * T; const amrex::Real T3 = T * T * T; const amrex::Real T4 = T * T * T * T; - const amrex::Real invT = 1.0 / T; // species with midpoint at T=1050 kelvin if (T < 1050) { // species 0: N2 - result += - y[0] * - (+3.73100682e+00 - 9.15798650e-04 * T + 1.44108221e-06 * T2 - - 7.60945377e-10 * T3 + 1.49214312e-13 * T4 - 1.06287426e+03 * invT) * - 0.0356964374955379; + result += y[0] * + (+2.73100682e+00 - 1.83159730e-03 * T + 4.32324662e-06 * T2 - + 3.04378151e-09 * T3 + 7.46071562e-13 * T4) * + 0.0356964374955379; } else { // species 0: N2 - result += - y[0] * - (+2.81166073e+00 + 8.35336765e-04 * T - 2.26665809e-07 * T2 + - 3.32203448e-11 * T3 - 2.05534884e-15 * T4 - 8.69811579e+02 * invT) * - 0.0356964374955379; + result += y[0] * + (+1.81166073e+00 + 1.67067353e-03 * T - 6.79997428e-07 * T2 + + 1.32881379e-10 * T3 - 1.02767442e-14 * T4) * + 0.0356964374955379; } // species with midpoint at T=700 kelvin if (T < 700) { // species 1: H2 - result += - y[1] * - (+2.64204438e+00 + 2.74764637e-03 * T - 4.23878780e-06 * T2 + - 3.21872932e-09 * T3 - 9.40055498e-13 * T4 - 9.43236614e+02 * invT) * - 0.4960317460317460; + result += y[1] * + (+1.64204438e+00 + 5.49529274e-03 * T - 1.27163634e-05 * T2 + + 1.28749173e-08 * T3 - 4.70027749e-12 * T4) * + 0.4960317460317460; // species 3: O2 - result += - y[3] * - (+3.74403921e+00 - 1.39870073e-03 * T + 3.26707519e-06 * T2 - - 2.58149107e-09 * T3 + 7.59862494e-13 * T4 - 1.06069827e+03 * invT) * - 0.0312519532470779; + result += y[3] * + (+2.74403921e+00 - 2.79740147e-03 * T + 9.80122558e-06 * T2 - + 1.03259643e-08 * T3 + 3.79931247e-12 * T4) * + 0.0312519532470779; // species 8: HO2 - result += - y[8] * - (+3.61994299e+00 + 5.29028525e-04 * T + 1.68892980e-06 * T2 - - 1.58450190e-09 * T3 + 4.83194562e-13 * T4 + 3.15898234e+02 * invT) * - 0.0302975216627280; + result += y[8] * + (+2.61994299e+00 + 1.05805705e-03 * T + 5.06678941e-06 * T2 - + 6.33800762e-09 * T3 + 2.41597281e-12 * T4) * + 0.0302975216627280; // species 11: CH4 - result += - y[11] * - (+5.23967335e+00 - 7.34175615e-03 * T + 1.76577570e-05 * T2 - - 1.35417205e-08 * T3 + 3.92637132e-12 * T4 - 1.02526308e+04 * invT) * - 0.0623324814560868; + result += y[11] * + (+4.23967335e+00 - 1.46835123e-02 * T + 5.29732711e-05 * T2 - + 5.41668822e-08 * T3 + 1.96318566e-11 * T4) * + 0.0623324814560868; // species 15: C - result += - y[15] * - (+2.54495192e+00 - 1.23862640e-04 * T + 1.82672759e-07 * T2 - - 1.37137813e-10 * T3 + 4.08234662e-14 * T4 + 8.54434105e+04 * invT) * - 0.0832570144034635; + result += y[15] * + (+1.54495192e+00 - 2.47725281e-04 * T + 5.48018277e-07 * T2 - + 5.48551250e-10 * T3 + 2.04117331e-13 * T4) * + 0.0832570144034635; // species 20: CH2O - result += - y[20] * - (+4.32621296e+00 - 3.50575927e-03 * T + 1.05058987e-05 * T2 - - 8.41196595e-09 * T3 + 2.46908046e-12 * T4 - 1.43270169e+04 * invT) * - 0.0333044694598015; + result += y[20] * + (+3.32621296e+00 - 7.01151853e-03 * T + 3.15176961e-05 * T2 - + 3.36478638e-08 * T3 + 1.23454023e-11 * T4) * + 0.0333044694598015; } else { // species 1: H2 - result += - y[1] * - (+3.78199881e+00 - 5.09366295e-04 * T + 4.14087443e-07 * T2 - - 1.04752974e-10 * T3 + 9.51087586e-15 * T4 - 1.10283023e+03 * invT) * - 0.4960317460317460; + result += y[1] * + (+2.78199881e+00 - 1.01873259e-03 * T + 1.24226233e-06 * T2 - + 4.19011898e-10 * T3 + 4.75543793e-14 * T4) * + 0.4960317460317460; // species 3: O2 - result += - y[3] * - (+2.82012408e+00 + 1.24105679e-03 * T - 5.04006980e-07 * T2 + - 1.12139050e-10 * T3 - 9.74611336e-15 * T4 - 9.31350148e+02 * invT) * - 0.0312519532470779; + result += y[3] * + (+1.82012408e+00 + 2.48211357e-03 * T - 1.51202094e-06 * T2 + + 4.48556201e-10 * T3 - 4.87305668e-14 * T4) * + 0.0312519532470779; // species 8: HO2 - result += - y[8] * - (+3.02391889e+00 + 2.23195453e-03 * T - 7.43821640e-07 * T2 + - 1.53177700e-10 * T3 - 1.32853247e-14 * T4 + 3.99341609e+02 * invT) * - 0.0302975216627280; + result += y[8] * + (+2.02391889e+00 + 4.46390907e-03 * T - 2.23146492e-06 * T2 + + 6.12710799e-10 * T3 - 6.64266237e-14 * T4) * + 0.0302975216627280; // species 11: CH4 - result += - y[11] * - (+5.05346405e-01 + 6.18489225e-03 * T - 1.66602641e-06 * T2 + - 2.60981913e-10 * T3 - 1.72579483e-14 * T4 - 9.58982501e+03 * invT) * - 0.0623324814560868; + result += y[11] * + (-4.94653595e-01 + 1.23697845e-02 * T - 4.99807922e-06 * T2 + + 1.04392765e-09 * T3 - 8.62897416e-14 * T4) * + 0.0623324814560868; // species 15: C - result += - y[15] * - (+2.49472531e+00 + 1.96419738e-05 * T - 2.23338327e-08 * T2 + - 9.29546735e-12 * T3 - 1.01461377e-15 * T4 + 8.54504422e+04 * invT) * - 0.0832570144034635; + result += y[15] * + (+1.49472531e+00 + 3.92839476e-05 * T - 6.70014980e-08 * T2 + + 3.71818694e-11 * T3 - 5.07306885e-15 * T4) * + 0.0832570144034635; // species 20: CH2O - result += - y[20] * - (+1.33335652e+00 + 5.04525915e-03 * T - 1.70984187e-06 * T2 + - 3.13563018e-10 * T3 - 2.39278218e-14 * T4 - 1.39080170e+04 * invT) * - 0.0333044694598015; + result += y[20] * + (+3.33356520e-01 + 1.00905183e-02 * T - 5.12952562e-06 * T2 + + 1.25425207e-09 * T3 - 1.19639109e-13 * T4) * + 0.0333044694598015; } // species with midpoint at T=860 kelvin if (T < 860) { // species 2: H - result += - y[2] * - (+2.49950544e+00 + 1.49582023e-06 * T - 1.97586586e-09 * T2 + - 1.21952541e-12 * T3 - 2.91078640e-16 * T4 + 2.54737866e+04 * invT) * - 0.9920634920634921; + result += y[2] * + (+1.49950544e+00 + 2.99164046e-06 * T - 5.92759759e-09 * T2 + + 4.87810165e-12 * T3 - 1.45539320e-15 * T4) * + 0.9920634920634921; } else { // species 2: H - result += - y[2] * - (+2.50031493e+00 - 3.86703414e-07 * T + 2.13115115e-10 * T2 - - 5.31379477e-14 * T3 + 4.88958382e-18 * T4 + 2.54736474e+04 * invT) * - 0.9920634920634921; + result += y[2] * + (+1.50031493e+00 - 7.73406828e-07 * T + 6.39345346e-10 * T2 - + 2.12551791e-13 * T3 + 2.44479191e-17 * T4) * + 0.9920634920634921; } // species with midpoint at T=720 kelvin if (T < 720) { // species 4: O - result += - y[4] * - (+3.14799201e+00 - 1.55587032e-03 * T + 2.06045966e-06 * T2 - - 1.40952200e-09 * T3 + 3.89732032e-13 * T4 + 2.91309118e+04 * invT) * - 0.0625039064941559; + result += y[4] * + (+2.14799201e+00 - 3.11174065e-03 * T + 6.18137897e-06 * T2 - + 5.63808798e-09 * T3 + 1.94866016e-12 * T4) * + 0.0625039064941559; } else { // species 4: O - result += - y[4] * - (+2.62549143e+00 - 1.04479822e-04 * T + 4.46395153e-08 * T2 - - 9.64689740e-12 * T3 + 8.77837378e-16 * T4 + 2.92061519e+04 * invT) * - 0.0625039064941559; + result += y[4] * + (+1.62549143e+00 - 2.08959644e-04 * T + 1.33918546e-07 * T2 - + 3.85875896e-11 * T3 + 4.38918689e-15 * T4) * + 0.0625039064941559; } // species with midpoint at T=1420 kelvin if (T < 1420) { // species 5: H2O - result += - y[5] * - (+4.06061172e+00 - 4.32903595e-04 * T + 1.08136509e-06 * T2 - - 4.50607697e-10 * T3 + 6.64966586e-14 * T4 - 3.02831314e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+3.06061172e+00 - 8.65807189e-04 * T + 3.24409528e-06 * T2 - + 1.80243079e-09 * T3 + 3.32483293e-13 * T4) * + 0.0555092978073827; } else { // species 5: H2O - result += - y[5] * - (+2.66777075e+00 + 1.52884425e-03 * T - 3.00147470e-07 * T2 + - 3.58403880e-11 * T3 - 2.01715634e-15 * T4 - 2.98875645e+04 * invT) * - 0.0555092978073827; + result += y[5] * + (+1.66777075e+00 + 3.05768849e-03 * T - 9.00442411e-07 * T2 + + 1.43361552e-10 * T3 - 1.00857817e-14 * T4) * + 0.0555092978073827; } // species with midpoint at T=1700 kelvin if (T < 1700) { // species 6: OH - result += - y[6] * - (+3.91354631e+00 - 8.31379630e-04 * T + 7.69733430e-07 * T2 - - 2.55898770e-10 * T3 + 3.17659258e-14 * T4 + 3.40005047e+03 * invT) * - 0.0587993179279120; + result += y[6] * + (+2.91354631e+00 - 1.66275926e-03 * T + 2.30920029e-06 * T2 - + 1.02359508e-09 * T3 + 1.58829629e-13 * T4) * + 0.0587993179279120; } else { // species 6: OH - result += - y[6] * - (+2.49867369e+00 + 8.33176395e-04 * T - 2.09417172e-07 * T2 + - 3.20867015e-11 * T3 - 2.11471788e-15 * T4 + 3.88110716e+03 * invT) * - 0.0587993179279120; + result += y[6] * + (+1.49867369e+00 + 1.66635279e-03 * T - 6.28251516e-07 * T2 + + 1.28346806e-10 * T3 - 1.05735894e-14 * T4) * + 0.0587993179279120; } // species with midpoint at T=1800 kelvin if (T < 1800) { // species 7: H2O2 - result += - y[7] * - (+3.34774224e+00 + 3.52502719e-03 * T - 1.28174002e-06 * T2 + - 2.91801652e-10 * T3 - 2.95236210e-14 * T4 - 1.75784785e+04 * invT) * - 0.0293996589639560; + result += y[7] * + (+2.34774224e+00 + 7.05005437e-03 * T - 3.84522006e-06 * T2 + + 1.16720661e-09 * T3 - 1.47618105e-13 * T4) * + 0.0293996589639560; // species 13: CH2 - result += - y[13] * - (+3.76489460e+00 + 7.19195955e-04 * T + 1.58527692e-07 * T2 - - 1.07947148e-10 * T3 + 1.51658575e-14 * T4 + 4.58645699e+04 * invT) * - 0.0712910814857061; + result += y[13] * + (+2.76489460e+00 + 1.43839191e-03 * T + 4.75583077e-07 * T2 - + 4.31788591e-10 * T3 + 7.58292874e-14 * T4) * + 0.0712910814857061; // species 17: CH3OH - result += - y[17] * - (+8.47330479e-01 + 8.15434520e-03 * T - 2.82781654e-06 * T2 + - 5.73260852e-10 * T3 - 5.19904026e-14 * T4 - 2.50962544e+04 * invT) * - 0.0312090381374446; + result += y[17] * + (-1.52669521e-01 + 1.63086904e-02 * T - 8.48344961e-06 * T2 + + 2.29304341e-09 * T3 - 2.59952013e-13 * T4) * + 0.0312090381374446; } else { // species 7: H2O2 - result += - y[7] * - (+4.76869639e+00 + 1.94618924e-03 * T - 4.04607830e-07 * T2 + - 4.81538212e-11 * T3 - 2.45163980e-15 * T4 - 1.80900220e+04 * invT) * - 0.0293996589639560; + result += y[7] * + (+3.76869639e+00 + 3.89237848e-03 * T - 1.21382349e-06 * T2 + + 1.92615285e-10 * T3 - 1.22581990e-14 * T4) * + 0.0293996589639560; // species 13: CH2 - result += - y[13] * - (+2.81272972e+00 + 1.77715694e-03 * T - 4.29228410e-07 * T2 + - 5.53184360e-11 * T3 - 2.97476294e-15 * T4 + 4.62073492e+04 * invT) * - 0.0712910814857061; + result += y[13] * + (+1.81272972e+00 + 3.55431388e-03 * T - 1.28768523e-06 * T2 + + 2.21273744e-10 * T3 - 1.48738147e-14 * T4) * + 0.0712910814857061; // species 17: CH3OH - result += - y[17] * - (+2.71701530e+00 + 6.07691765e-03 * T - 1.67369010e-06 * T2 + - 2.52670175e-10 * T3 - 1.63692165e-14 * T4 - 2.57693409e+04 * invT) * - 0.0312090381374446; + result += y[17] * + (+1.71701530e+00 + 1.21538353e-02 * T - 5.02107031e-06 * T2 + + 1.01068070e-09 * T3 - 8.18460823e-14 * T4) * + 0.0312090381374446; } // species with midpoint at T=960 kelvin if (T < 960) { // species 9: CO - result += - y[9] * - (+3.75723891e+00 - 1.07232621e-03 * T + 1.80693002e-06 * T2 - - 1.04256491e-09 * T3 + 2.23802254e-13 * T4 - 1.43575530e+04 * invT) * - 0.0357015351660121; + result += y[9] * + (+2.75723891e+00 - 2.14465241e-03 * T + 5.42079005e-06 * T2 - + 4.17025963e-09 * T3 + 1.11901127e-12 * T4) * + 0.0357015351660121; } else { // species 9: CO - result += - y[9] * - (+2.79255381e+00 + 9.37434430e-04 * T - 2.86570642e-07 * T2 + - 4.78000175e-11 * T3 - 3.35710572e-15 * T4 - 1.41723335e+04 * invT) * - 0.0357015351660121; + result += y[9] * + (+1.79255381e+00 + 1.87486886e-03 * T - 8.59711926e-07 * T2 + + 1.91200070e-10 * T3 - 1.67855286e-14 * T4) * + 0.0357015351660121; } // species with midpoint at T=1450 kelvin if (T < 1450) { // species 10: CO2 - result += - y[10] * - (+2.31684347e+00 + 4.61377518e-03 * T - 2.58551364e-06 * T2 + - 8.20563400e-10 * T3 - 1.09744496e-13 * T4 - 4.83626067e+04 * invT) * - 0.0227226249176305; + result += y[10] * + (+1.31684347e+00 + 9.22755036e-03 * T - 7.75654093e-06 * T2 + + 3.28225360e-09 * T3 - 5.48722482e-13 * T4) * + 0.0227226249176305; } else { // species 10: CO2 - result += - y[10] * - (+4.70876468e+00 + 1.31457352e-03 * T - 3.10202154e-07 * T2 + - 3.59732300e-11 * T3 - 1.52516283e-15 * T4 - 4.90562639e+04 * invT) * - 0.0227226249176305; - } + result += y[10] * + (+3.70876468e+00 + 2.62914704e-03 * T - 9.30606462e-07 * T2 + + 1.43892920e-10 * T3 - 7.62581414e-15 * T4) * + 0.0227226249176305; + } // species with midpoint at T=1060 kelvin if (T < 1060) { // species 12: CH3 - result += - y[12] * - (+3.47829310e+00 + 1.77382386e-03 * T + 4.91361467e-07 * T2 - - 4.85939888e-10 * T3 + 1.04384246e-13 * T4 + 1.64399516e+04 * invT) * - 0.0665114732291320; + result += y[12] * + (+2.47829310e+00 + 3.54764773e-03 * T + 1.47408440e-06 * T2 - + 1.94375955e-09 * T3 + 5.21921232e-13 * T4) * + 0.0665114732291320; } else { // species 12: CH3 - result += - y[12] * - (+2.78805104e+00 + 3.07616739e-03 * T - 7.37264497e-07 * T2 + - 9.36006620e-11 * T3 - 4.96302698e-15 * T4 + 1.65862829e+04 * invT) * - 0.0665114732291320; + result += y[12] * + (+1.78805104e+00 + 6.15233477e-03 * T - 2.21179349e-06 * T2 + + 3.74402648e-10 * T3 - 2.48151349e-14 * T4) * + 0.0665114732291320; } // species with midpoint at T=970 kelvin if (T < 970) { // species 14: CH2(S) - result += - y[14] * - (+4.18185434e+00 - 1.10567157e-03 * T + 2.57175847e-06 * T2 - - 1.48987595e-09 * T3 + 3.16629256e-13 * T4 + 5.03669407e+04 * invT) * - 0.0712910814857061; + result += y[14] * + (+3.18185434e+00 - 2.21134314e-03 * T + 7.71527541e-06 * T2 - + 5.95950381e-09 * T3 + 1.58314628e-12 * T4) * + 0.0712910814857061; } else { // species 14: CH2(S) - result += - y[14] * - (+2.75934299e+00 + 1.82734153e-03 * T - 4.51966380e-07 * T2 + - 6.87451027e-11 * T3 - 4.73590944e-15 * T4 + 5.06429079e+04 * invT) * - 0.0712910814857061; + result += y[14] * + (+1.75934299e+00 + 3.65468307e-03 * T - 1.35589914e-06 * T2 + + 2.74980411e-10 * T3 - 2.36795472e-14 * T4) * + 0.0712910814857061; } // species with midpoint at T=1590 kelvin if (T < 1590) { // species 16: CH - result += - y[16] * - (+3.77264332e+00 - 7.92736750e-04 * T + 9.45040793e-07 * T2 - - 3.40365145e-10 * T3 + 4.47990664e-14 * T4 + 7.06312492e+04 * invT) * - 0.0768108149627468; + result += y[16] * + (+2.77264332e+00 - 1.58547350e-03 * T + 2.83512238e-06 * T2 - + 1.36146058e-09 * T3 + 2.23995332e-13 * T4) * + 0.0768108149627468; } else { // species 16: CH - result += - y[16] * - (+2.27990128e+00 + 1.08492619e-03 * T - 2.35879295e-07 * T2 + - 3.09933735e-11 * T3 - 1.91269703e-15 * T4 + 7.11059412e+04 * invT) * - 0.0768108149627468; + result += y[16] * + (+1.27990128e+00 + 2.16985238e-03 * T - 7.07637885e-07 * T2 + + 1.23973494e-10 * T3 - 9.56348515e-15 * T4) * + 0.0768108149627468; } // species with midpoint at T=1740 kelvin if (T < 1740) { // species 18: CH3O - result += - y[18] * - (+8.89660985e-01 + 8.50598835e-03 * T - 3.79357837e-06 * T2 + - 9.70702320e-10 * T3 - 1.06568296e-13 * T4 + 1.60316121e+03 * invT) * - 0.0322227234645872; + result += y[18] * + (-1.10339015e-01 + 1.70119767e-02 * T - 1.13807351e-05 * T2 + + 3.88280928e-09 * T3 - 5.32841479e-13 * T4) * + 0.0322227234645872; } else { // species 18: CH3O - result += - y[18] * - (+5.72238062e+00 + 2.95113818e-03 * T - 6.01135733e-07 * T2 + - 5.33337522e-11 * T3 - 1.12363282e-15 * T4 - 7.86252225e+01 * invT) * - 0.0322227234645872; + result += y[18] * + (+4.72238062e+00 + 5.90227637e-03 * T - 1.80340720e-06 * T2 + + 2.13335009e-10 * T3 - 5.61816409e-15 * T4) * + 0.0322227234645872; } // species with midpoint at T=1360 kelvin if (T < 1360) { // species 19: CH2OH - result += - y[19] * - (+2.34821579e+00 + 6.98000840e-03 * T - 3.62107353e-06 * T2 + - 1.15624604e-09 * T3 - 1.61699832e-13 * T4 - 3.30222106e+03 * invT) * - 0.0322227234645872; + result += y[19] * + (+1.34821579e+00 + 1.39600168e-02 * T - 1.08632206e-05 * T2 + + 4.62498416e-09 * T3 - 8.08499162e-13 * T4) * + 0.0322227234645872; } else { // species 19: CH2OH - result += - y[19] * - (+5.04534950e+00 + 3.01363529e-03 * T - 7.04622737e-07 * T2 + - 8.40214762e-11 * T3 - 4.01974964e-15 * T4 - 4.03584143e+03 * invT) * - 0.0322227234645872; + result += y[19] * + (+4.04534950e+00 + 6.02727059e-03 * T - 2.11386821e-06 * T2 + + 3.36085905e-10 * T3 - 2.00987482e-14 * T4) * + 0.0322227234645872; } // species with midpoint at T=770 kelvin if (T < 770) { // species 21: HCO - result += - y[21] * - (+4.03483979e+00 - 1.07918432e-03 * T + 3.94112917e-06 * T2 - - 2.96148515e-09 * T3 + 8.01187908e-13 * T4 + 3.83636392e+03 * invT) * - 0.0344613688055690; + result += y[21] * + (+3.03483979e+00 - 2.15836864e-03 * T + 1.18233875e-05 * T2 - + 1.18459406e-08 * T3 + 4.00593954e-12 * T4) * + 0.0344613688055690; } else { // species 21: HCO - result += - y[21] * - (+2.60049318e+00 + 2.64639129e-03 * T - 8.97280703e-07 * T2 + - 1.80339450e-10 * T3 - 1.48704282e-14 * T4 + 4.05725330e+03 * invT) * - 0.0344613688055690; + result += y[21] * + (+1.60049318e+00 + 5.29278258e-03 * T - 2.69184211e-06 * T2 + + 7.21357798e-10 * T3 - 7.43521409e-14 * T4) * + 0.0344613688055690; } // species with midpoint at T=3654.18 kelvin if (T < 3654.18) { // species 22: CHO+ - result += - y[22] * - (+2.87627680e+00 + 2.47430100e-03 * T - 7.69510200e-07 * T2 + - 1.27804380e-10 * T3 - 8.70412620e-15 * T4 + 9.91300220e+04 * invT) * - 0.0344620203036721; + result += y[22] * + (+1.87627680e+00 + 4.94860200e-03 * T - 2.30853060e-06 * T2 + + 5.11217520e-10 * T3 - 4.35206310e-14 * T4) * + 0.0344620203036721; } else { // species 22: CHO+ - result += - y[22] * - (+6.91572650e+00 + 8.31555350e-05 * T - 6.15878100e-09 * T2 + - 2.27141072e-13 * T3 - 3.29088820e-18 * T4 + 9.61293330e+04 * invT) * - 0.0344620203036721; + result += y[22] * + (+5.91572650e+00 + 1.66311070e-04 * T - 1.84763430e-08 * T2 + + 9.08564290e-13 * T3 - 1.64544410e-17 * T4) * + 0.0344620203036721; } // species with midpoint at T=5430.9 kelvin if (T < 5430.9) { // species 23: H3O+ - result += - y[23] * - (+2.68852320e+00 + 2.72268270e-03 * T - 5.68518867e-07 * T2 + - 6.20832325e-11 * T3 - 2.75388800e-15 * T4 + 7.08902680e+04 * invT) * - 0.0525694600509701; + result += y[23] * + (+1.68852320e+00 + 5.44536540e-03 * T - 1.70555660e-06 * T2 + + 2.48332930e-10 * T3 - 1.37694400e-14 * T4) * + 0.0525694600509701; } else { // species 23: H3O+ - result += - y[23] * - (+8.95088030e+00 + 1.26408340e-04 * T - 8.19813233e-09 * T2 + - 2.71957950e-13 * T3 - 3.61816740e-18 * T4 + 6.44807490e+04 * invT) * - 0.0525694600509701; + result += y[23] * + (+7.95088030e+00 + 2.52816680e-04 * T - 2.45943970e-08 * T2 + + 1.08783180e-12 * T3 - 1.80908370e-17 * T4) * + 0.0525694600509701; } // species with midpoint at T=2008.71 kelvin if (T < 2008.71) { // species 24: O2- - result += - y[24] * - (+3.10217180e+00 + 1.39904375e-03 * T - 7.55037533e-07 * T2 + - 2.17291292e-10 * T3 - 2.54437680e-14 * T4 - 6.80747930e+03 * invT) * - 0.0312514174667246; + result += y[24] * + (+2.10217180e+00 + 2.79808750e-03 * T - 2.26511260e-06 * T2 + + 8.69165170e-10 * T3 - 1.27218840e-13 * T4) * + 0.0312514174667246; } else { // species 24: O2- - result += - y[24] * - (+4.25928670e+00 + 1.12340360e-04 * T - 1.71326517e-08 * T2 + - 1.83864945e-12 * T3 - 7.71173040e-17 * T4 - 7.24262520e+03 * invT) * - 0.0312514174667246; + result += y[24] * + (+3.25928670e+00 + 2.24680720e-04 * T - 5.13979550e-08 * T2 + + 7.35459780e-12 * T3 - 3.85586520e-16 * T4) * + 0.0312514174667246; } // species with midpoint at T=27300 kelvin if (T < 27300) { // species 25: E - result += - y[25] * - (+2.50000000e+00 - 4.07513040e-18 * T + 4.34328900e-22 * T2 - - 1.81620833e-26 * T3 + 2.61324940e-31 * T4 - 7.45375000e+02 * invT) * - 1822.8884868472639482; + result += y[25] * + (+1.50000000e+00 - 8.15026080e-18 * T + 1.30298670e-21 * T2 - + 7.26483330e-26 * T3 + 1.30662470e-30 * T4) * + 1822.8884868472639482; } else { // species 25: E - result += - y[25] * - (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * - 1822.8884868472639482; + result += y[25] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4) * + 1822.8884868472639482; } - const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - - hbms = result * RT; + cvbs = result * 8.31446261815324e+07; } -// get mean internal energy in molar units +// Returns the mean enthalpy of the mixture in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) +CKHBML(const amrex::Real T, const amrex::Real x[], amrex::Real& hbml) { amrex::Real result = 0; - amrex::Real uml[26]; // temporary energy array + amrex::Real hml[26]; // temporary storage amrex::Real RT = 8.31446261815324e+07 * T; // R*T - speciesInternalEnergy(uml, T); + speciesEnthalpy(hml, T); // perform dot product for (int id = 0; id < 26; ++id) { - result += x[id] * uml[id]; + result += x[id] * hml[id]; } - ubml = result * RT; + hbml = result * RT; } -// get mean internal energy in mass units +// Returns mean enthalpy of mixture in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) +CKHBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& hbms) { amrex::Real result = 0.0; const amrex::Real T2 = T * T; @@ -3735,14 +3556,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 0: N2 result += y[0] * - (+2.73100682e+00 - 9.15798650e-04 * T + 1.44108221e-06 * T2 - + (+3.73100682e+00 - 9.15798650e-04 * T + 1.44108221e-06 * T2 - 7.60945377e-10 * T3 + 1.49214312e-13 * T4 - 1.06287426e+03 * invT) * 0.0356964374955379; } else { // species 0: N2 result += y[0] * - (+1.81166073e+00 + 8.35336765e-04 * T - 2.26665809e-07 * T2 + + (+2.81166073e+00 + 8.35336765e-04 * T - 2.26665809e-07 * T2 + 3.32203448e-11 * T3 - 2.05534884e-15 * T4 - 8.69811579e+02 * invT) * 0.0356964374955379; } @@ -3752,74 +3573,74 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 1: H2 result += y[1] * - (+1.64204438e+00 + 2.74764637e-03 * T - 4.23878780e-06 * T2 + + (+2.64204438e+00 + 2.74764637e-03 * T - 4.23878780e-06 * T2 + 3.21872932e-09 * T3 - 9.40055498e-13 * T4 - 9.43236614e+02 * invT) * 0.4960317460317460; // species 3: O2 result += y[3] * - (+2.74403921e+00 - 1.39870073e-03 * T + 3.26707519e-06 * T2 - + (+3.74403921e+00 - 1.39870073e-03 * T + 3.26707519e-06 * T2 - 2.58149107e-09 * T3 + 7.59862494e-13 * T4 - 1.06069827e+03 * invT) * 0.0312519532470779; // species 8: HO2 result += y[8] * - (+2.61994299e+00 + 5.29028525e-04 * T + 1.68892980e-06 * T2 - + (+3.61994299e+00 + 5.29028525e-04 * T + 1.68892980e-06 * T2 - 1.58450190e-09 * T3 + 4.83194562e-13 * T4 + 3.15898234e+02 * invT) * 0.0302975216627280; // species 11: CH4 result += y[11] * - (+4.23967335e+00 - 7.34175615e-03 * T + 1.76577570e-05 * T2 - + (+5.23967335e+00 - 7.34175615e-03 * T + 1.76577570e-05 * T2 - 1.35417205e-08 * T3 + 3.92637132e-12 * T4 - 1.02526308e+04 * invT) * 0.0623324814560868; // species 15: C result += y[15] * - (+1.54495192e+00 - 1.23862640e-04 * T + 1.82672759e-07 * T2 - + (+2.54495192e+00 - 1.23862640e-04 * T + 1.82672759e-07 * T2 - 1.37137813e-10 * T3 + 4.08234662e-14 * T4 + 8.54434105e+04 * invT) * 0.0832570144034635; // species 20: CH2O result += y[20] * - (+3.32621296e+00 - 3.50575927e-03 * T + 1.05058987e-05 * T2 - + (+4.32621296e+00 - 3.50575927e-03 * T + 1.05058987e-05 * T2 - 8.41196595e-09 * T3 + 2.46908046e-12 * T4 - 1.43270169e+04 * invT) * 0.0333044694598015; } else { // species 1: H2 result += y[1] * - (+2.78199881e+00 - 5.09366295e-04 * T + 4.14087443e-07 * T2 - + (+3.78199881e+00 - 5.09366295e-04 * T + 4.14087443e-07 * T2 - 1.04752974e-10 * T3 + 9.51087586e-15 * T4 - 1.10283023e+03 * invT) * 0.4960317460317460; // species 3: O2 result += y[3] * - (+1.82012408e+00 + 1.24105679e-03 * T - 5.04006980e-07 * T2 + + (+2.82012408e+00 + 1.24105679e-03 * T - 5.04006980e-07 * T2 + 1.12139050e-10 * T3 - 9.74611336e-15 * T4 - 9.31350148e+02 * invT) * 0.0312519532470779; // species 8: HO2 result += y[8] * - (+2.02391889e+00 + 2.23195453e-03 * T - 7.43821640e-07 * T2 + + (+3.02391889e+00 + 2.23195453e-03 * T - 7.43821640e-07 * T2 + 1.53177700e-10 * T3 - 1.32853247e-14 * T4 + 3.99341609e+02 * invT) * 0.0302975216627280; // species 11: CH4 result += y[11] * - (-4.94653595e-01 + 6.18489225e-03 * T - 1.66602641e-06 * T2 + + (+5.05346405e-01 + 6.18489225e-03 * T - 1.66602641e-06 * T2 + 2.60981913e-10 * T3 - 1.72579483e-14 * T4 - 9.58982501e+03 * invT) * 0.0623324814560868; // species 15: C result += y[15] * - (+1.49472531e+00 + 1.96419738e-05 * T - 2.23338327e-08 * T2 + + (+2.49472531e+00 + 1.96419738e-05 * T - 2.23338327e-08 * T2 + 9.29546735e-12 * T3 - 1.01461377e-15 * T4 + 8.54504422e+04 * invT) * 0.0832570144034635; // species 20: CH2O result += y[20] * - (+3.33356520e-01 + 5.04525915e-03 * T - 1.70984187e-06 * T2 + + (+1.33335652e+00 + 5.04525915e-03 * T - 1.70984187e-06 * T2 + 3.13563018e-10 * T3 - 2.39278218e-14 * T4 - 1.39080170e+04 * invT) * 0.0333044694598015; } @@ -3829,14 +3650,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 2: H result += y[2] * - (+1.49950544e+00 + 1.49582023e-06 * T - 1.97586586e-09 * T2 + + (+2.49950544e+00 + 1.49582023e-06 * T - 1.97586586e-09 * T2 + 1.21952541e-12 * T3 - 2.91078640e-16 * T4 + 2.54737866e+04 * invT) * 0.9920634920634921; } else { // species 2: H result += y[2] * - (+1.50031493e+00 - 3.86703414e-07 * T + 2.13115115e-10 * T2 - + (+2.50031493e+00 - 3.86703414e-07 * T + 2.13115115e-10 * T2 - 5.31379477e-14 * T3 + 4.88958382e-18 * T4 + 2.54736474e+04 * invT) * 0.9920634920634921; } @@ -3846,14 +3667,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 4: O result += y[4] * - (+2.14799201e+00 - 1.55587032e-03 * T + 2.06045966e-06 * T2 - + (+3.14799201e+00 - 1.55587032e-03 * T + 2.06045966e-06 * T2 - 1.40952200e-09 * T3 + 3.89732032e-13 * T4 + 2.91309118e+04 * invT) * 0.0625039064941559; } else { // species 4: O result += y[4] * - (+1.62549143e+00 - 1.04479822e-04 * T + 4.46395153e-08 * T2 - + (+2.62549143e+00 - 1.04479822e-04 * T + 4.46395153e-08 * T2 - 9.64689740e-12 * T3 + 8.77837378e-16 * T4 + 2.92061519e+04 * invT) * 0.0625039064941559; } @@ -3863,14 +3684,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 5: H2O result += y[5] * - (+3.06061172e+00 - 4.32903595e-04 * T + 1.08136509e-06 * T2 - + (+4.06061172e+00 - 4.32903595e-04 * T + 1.08136509e-06 * T2 - 4.50607697e-10 * T3 + 6.64966586e-14 * T4 - 3.02831314e+04 * invT) * 0.0555092978073827; } else { // species 5: H2O result += y[5] * - (+1.66777075e+00 + 1.52884425e-03 * T - 3.00147470e-07 * T2 + + (+2.66777075e+00 + 1.52884425e-03 * T - 3.00147470e-07 * T2 + 3.58403880e-11 * T3 - 2.01715634e-15 * T4 - 2.98875645e+04 * invT) * 0.0555092978073827; } @@ -3880,14 +3701,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 6: OH result += y[6] * - (+2.91354631e+00 - 8.31379630e-04 * T + 7.69733430e-07 * T2 - + (+3.91354631e+00 - 8.31379630e-04 * T + 7.69733430e-07 * T2 - 2.55898770e-10 * T3 + 3.17659258e-14 * T4 + 3.40005047e+03 * invT) * 0.0587993179279120; } else { // species 6: OH result += y[6] * - (+1.49867369e+00 + 8.33176395e-04 * T - 2.09417172e-07 * T2 + + (+2.49867369e+00 + 8.33176395e-04 * T - 2.09417172e-07 * T2 + 3.20867015e-11 * T3 - 2.11471788e-15 * T4 + 3.88110716e+03 * invT) * 0.0587993179279120; } @@ -3897,38 +3718,38 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 7: H2O2 result += y[7] * - (+2.34774224e+00 + 3.52502719e-03 * T - 1.28174002e-06 * T2 + + (+3.34774224e+00 + 3.52502719e-03 * T - 1.28174002e-06 * T2 + 2.91801652e-10 * T3 - 2.95236210e-14 * T4 - 1.75784785e+04 * invT) * 0.0293996589639560; // species 13: CH2 result += y[13] * - (+2.76489460e+00 + 7.19195955e-04 * T + 1.58527692e-07 * T2 - + (+3.76489460e+00 + 7.19195955e-04 * T + 1.58527692e-07 * T2 - 1.07947148e-10 * T3 + 1.51658575e-14 * T4 + 4.58645699e+04 * invT) * 0.0712910814857061; // species 17: CH3OH result += y[17] * - (-1.52669521e-01 + 8.15434520e-03 * T - 2.82781654e-06 * T2 + + (+8.47330479e-01 + 8.15434520e-03 * T - 2.82781654e-06 * T2 + 5.73260852e-10 * T3 - 5.19904026e-14 * T4 - 2.50962544e+04 * invT) * 0.0312090381374446; } else { // species 7: H2O2 result += y[7] * - (+3.76869639e+00 + 1.94618924e-03 * T - 4.04607830e-07 * T2 + + (+4.76869639e+00 + 1.94618924e-03 * T - 4.04607830e-07 * T2 + 4.81538212e-11 * T3 - 2.45163980e-15 * T4 - 1.80900220e+04 * invT) * 0.0293996589639560; // species 13: CH2 result += y[13] * - (+1.81272972e+00 + 1.77715694e-03 * T - 4.29228410e-07 * T2 + + (+2.81272972e+00 + 1.77715694e-03 * T - 4.29228410e-07 * T2 + 5.53184360e-11 * T3 - 2.97476294e-15 * T4 + 4.62073492e+04 * invT) * 0.0712910814857061; // species 17: CH3OH result += y[17] * - (+1.71701530e+00 + 6.07691765e-03 * T - 1.67369010e-06 * T2 + + (+2.71701530e+00 + 6.07691765e-03 * T - 1.67369010e-06 * T2 + 2.52670175e-10 * T3 - 1.63692165e-14 * T4 - 2.57693409e+04 * invT) * 0.0312090381374446; } @@ -3938,14 +3759,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 9: CO result += y[9] * - (+2.75723891e+00 - 1.07232621e-03 * T + 1.80693002e-06 * T2 - + (+3.75723891e+00 - 1.07232621e-03 * T + 1.80693002e-06 * T2 - 1.04256491e-09 * T3 + 2.23802254e-13 * T4 - 1.43575530e+04 * invT) * 0.0357015351660121; } else { // species 9: CO result += y[9] * - (+1.79255381e+00 + 9.37434430e-04 * T - 2.86570642e-07 * T2 + + (+2.79255381e+00 + 9.37434430e-04 * T - 2.86570642e-07 * T2 + 4.78000175e-11 * T3 - 3.35710572e-15 * T4 - 1.41723335e+04 * invT) * 0.0357015351660121; } @@ -3955,14 +3776,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 10: CO2 result += y[10] * - (+1.31684347e+00 + 4.61377518e-03 * T - 2.58551364e-06 * T2 + + (+2.31684347e+00 + 4.61377518e-03 * T - 2.58551364e-06 * T2 + 8.20563400e-10 * T3 - 1.09744496e-13 * T4 - 4.83626067e+04 * invT) * 0.0227226249176305; } else { // species 10: CO2 result += y[10] * - (+3.70876468e+00 + 1.31457352e-03 * T - 3.10202154e-07 * T2 + + (+4.70876468e+00 + 1.31457352e-03 * T - 3.10202154e-07 * T2 + 3.59732300e-11 * T3 - 1.52516283e-15 * T4 - 4.90562639e+04 * invT) * 0.0227226249176305; } @@ -3972,14 +3793,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 12: CH3 result += y[12] * - (+2.47829310e+00 + 1.77382386e-03 * T + 4.91361467e-07 * T2 - + (+3.47829310e+00 + 1.77382386e-03 * T + 4.91361467e-07 * T2 - 4.85939888e-10 * T3 + 1.04384246e-13 * T4 + 1.64399516e+04 * invT) * 0.0665114732291320; } else { // species 12: CH3 result += y[12] * - (+1.78805104e+00 + 3.07616739e-03 * T - 7.37264497e-07 * T2 + + (+2.78805104e+00 + 3.07616739e-03 * T - 7.37264497e-07 * T2 + 9.36006620e-11 * T3 - 4.96302698e-15 * T4 + 1.65862829e+04 * invT) * 0.0665114732291320; } @@ -3989,14 +3810,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 14: CH2(S) result += y[14] * - (+3.18185434e+00 - 1.10567157e-03 * T + 2.57175847e-06 * T2 - + (+4.18185434e+00 - 1.10567157e-03 * T + 2.57175847e-06 * T2 - 1.48987595e-09 * T3 + 3.16629256e-13 * T4 + 5.03669407e+04 * invT) * 0.0712910814857061; } else { // species 14: CH2(S) result += y[14] * - (+1.75934299e+00 + 1.82734153e-03 * T - 4.51966380e-07 * T2 + + (+2.75934299e+00 + 1.82734153e-03 * T - 4.51966380e-07 * T2 + 6.87451027e-11 * T3 - 4.73590944e-15 * T4 + 5.06429079e+04 * invT) * 0.0712910814857061; } @@ -4006,14 +3827,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 16: CH result += y[16] * - (+2.77264332e+00 - 7.92736750e-04 * T + 9.45040793e-07 * T2 - + (+3.77264332e+00 - 7.92736750e-04 * T + 9.45040793e-07 * T2 - 3.40365145e-10 * T3 + 4.47990664e-14 * T4 + 7.06312492e+04 * invT) * 0.0768108149627468; } else { // species 16: CH result += y[16] * - (+1.27990128e+00 + 1.08492619e-03 * T - 2.35879295e-07 * T2 + + (+2.27990128e+00 + 1.08492619e-03 * T - 2.35879295e-07 * T2 + 3.09933735e-11 * T3 - 1.91269703e-15 * T4 + 7.11059412e+04 * invT) * 0.0768108149627468; } @@ -4023,14 +3844,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 18: CH3O result += y[18] * - (-1.10339015e-01 + 8.50598835e-03 * T - 3.79357837e-06 * T2 + + (+8.89660985e-01 + 8.50598835e-03 * T - 3.79357837e-06 * T2 + 9.70702320e-10 * T3 - 1.06568296e-13 * T4 + 1.60316121e+03 * invT) * 0.0322227234645872; } else { // species 18: CH3O result += y[18] * - (+4.72238062e+00 + 2.95113818e-03 * T - 6.01135733e-07 * T2 + + (+5.72238062e+00 + 2.95113818e-03 * T - 6.01135733e-07 * T2 + 5.33337522e-11 * T3 - 1.12363282e-15 * T4 - 7.86252225e+01 * invT) * 0.0322227234645872; } @@ -4040,14 +3861,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 19: CH2OH result += y[19] * - (+1.34821579e+00 + 6.98000840e-03 * T - 3.62107353e-06 * T2 + + (+2.34821579e+00 + 6.98000840e-03 * T - 3.62107353e-06 * T2 + 1.15624604e-09 * T3 - 1.61699832e-13 * T4 - 3.30222106e+03 * invT) * 0.0322227234645872; } else { // species 19: CH2OH result += y[19] * - (+4.04534950e+00 + 3.01363529e-03 * T - 7.04622737e-07 * T2 + + (+5.04534950e+00 + 3.01363529e-03 * T - 7.04622737e-07 * T2 + 8.40214762e-11 * T3 - 4.01974964e-15 * T4 - 4.03584143e+03 * invT) * 0.0322227234645872; } @@ -4057,14 +3878,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 21: HCO result += y[21] * - (+3.03483979e+00 - 1.07918432e-03 * T + 3.94112917e-06 * T2 - + (+4.03483979e+00 - 1.07918432e-03 * T + 3.94112917e-06 * T2 - 2.96148515e-09 * T3 + 8.01187908e-13 * T4 + 3.83636392e+03 * invT) * 0.0344613688055690; } else { // species 21: HCO result += y[21] * - (+1.60049318e+00 + 2.64639129e-03 * T - 8.97280703e-07 * T2 + + (+2.60049318e+00 + 2.64639129e-03 * T - 8.97280703e-07 * T2 + 1.80339450e-10 * T3 - 1.48704282e-14 * T4 + 4.05725330e+03 * invT) * 0.0344613688055690; } @@ -4074,14 +3895,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 22: CHO+ result += y[22] * - (+1.87627680e+00 + 2.47430100e-03 * T - 7.69510200e-07 * T2 + + (+2.87627680e+00 + 2.47430100e-03 * T - 7.69510200e-07 * T2 + 1.27804380e-10 * T3 - 8.70412620e-15 * T4 + 9.91300220e+04 * invT) * 0.0344620203036721; } else { // species 22: CHO+ result += y[22] * - (+5.91572650e+00 + 8.31555350e-05 * T - 6.15878100e-09 * T2 + + (+6.91572650e+00 + 8.31555350e-05 * T - 6.15878100e-09 * T2 + 2.27141072e-13 * T3 - 3.29088820e-18 * T4 + 9.61293330e+04 * invT) * 0.0344620203036721; } @@ -4091,14 +3912,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 23: H3O+ result += y[23] * - (+1.68852320e+00 + 2.72268270e-03 * T - 5.68518867e-07 * T2 + + (+2.68852320e+00 + 2.72268270e-03 * T - 5.68518867e-07 * T2 + 6.20832325e-11 * T3 - 2.75388800e-15 * T4 + 7.08902680e+04 * invT) * 0.0525694600509701; } else { // species 23: H3O+ result += y[23] * - (+7.95088030e+00 + 1.26408340e-04 * T - 8.19813233e-09 * T2 + + (+8.95088030e+00 + 1.26408340e-04 * T - 8.19813233e-09 * T2 + 2.71957950e-13 * T3 - 3.61816740e-18 * T4 + 6.44807490e+04 * invT) * 0.0525694600509701; } @@ -4108,14 +3929,14 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 24: O2- result += y[24] * - (+2.10217180e+00 + 1.39904375e-03 * T - 7.55037533e-07 * T2 + + (+3.10217180e+00 + 1.39904375e-03 * T - 7.55037533e-07 * T2 + 2.17291292e-10 * T3 - 2.54437680e-14 * T4 - 6.80747930e+03 * invT) * 0.0312514174667246; } else { // species 24: O2- result += y[24] * - (+3.25928670e+00 + 1.12340360e-04 * T - 1.71326517e-08 * T2 + + (+4.25928670e+00 + 1.12340360e-04 * T - 1.71326517e-08 * T2 + 1.83864945e-12 * T3 - 7.71173040e-17 * T4 - 7.24262520e+03 * invT) * 0.0312514174667246; } @@ -4125,134 +3946,573 @@ CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) // species 25: E result += y[25] * - (+1.50000000e+00 - 4.07513040e-18 * T + 4.34328900e-22 * T2 - + (+2.50000000e+00 - 4.07513040e-18 * T + 4.34328900e-22 * T2 - 1.81620833e-26 * T3 + 2.61324940e-31 * T4 - 7.45375000e+02 * invT) * 1822.8884868472639482; } else { // species 25: E result += y[25] * - (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + (+2.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * 1822.8884868472639482; } const amrex::Real RT = 8.31446261815324e+07 * T; // R*T - ubms = result * RT; + hbms = result * RT; } -// get mixture entropy in molar units +// get mean internal energy in molar units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBML( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real& sbml) +CKUBML(const amrex::Real T, const amrex::Real x[], amrex::Real& ubml) { amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[26]; // temporary storage - speciesEntropy(sor, T); + amrex::Real uml[26]; // temporary energy array + amrex::Real RT = 8.31446261815324e+07 * T; // R*T + speciesInternalEnergy(uml, T); - // Compute Eq 42 + // perform dot product for (int id = 0; id < 26; ++id) { - result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + result += x[id] * uml[id]; } - sbml = result * 8.31446261815324e+07; + ubml = result * RT; } -// get mixture entropy in mass units +// get mean internal energy in mass units AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKSBMS( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real& sbms) +CKUBMS(const amrex::Real T, const amrex::Real y[], amrex::Real& ubms) { - amrex::Real result = 0; - // Log of normalized pressure in cgs units dynes/cm^2 by Patm - amrex::Real logPratio = log(P / 1013250.0); - amrex::Real sor[26]; // temporary storage - amrex::Real x[26]; // need a ytx conversion - amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + amrex::Real result = 0.0; + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + const amrex::Real invT = 1.0 / T; - // Compute inverse of mean molecular wt first - for (int i = 0; i < 26; i++) { - YOW += y[i] * imw(i); - } - // Now compute y to x conversion - x[0] = y[0] / (28.014000 * YOW); - x[1] = y[1] / (2.016000 * YOW); - x[2] = y[2] / (1.008000 * YOW); - x[3] = y[3] / (31.998000 * YOW); - x[4] = y[4] / (15.999000 * YOW); - x[5] = y[5] / (18.015000 * YOW); - x[6] = y[6] / (17.007000 * YOW); - x[7] = y[7] / (34.014000 * YOW); - x[8] = y[8] / (33.006000 * YOW); - x[9] = y[9] / (28.010000 * YOW); - x[10] = y[10] / (44.009000 * YOW); - x[11] = y[11] / (16.043000 * YOW); - x[12] = y[12] / (15.035000 * YOW); - x[13] = y[13] / (14.027000 * YOW); - x[14] = y[14] / (14.027000 * YOW); - x[15] = y[15] / (12.011000 * YOW); - x[16] = y[16] / (13.019000 * YOW); - x[17] = y[17] / (32.042000 * YOW); - x[18] = y[18] / (31.034000 * YOW); - x[19] = y[19] / (31.034000 * YOW); - x[20] = y[20] / (30.026000 * YOW); - x[21] = y[21] / (29.018000 * YOW); - x[22] = y[22] / (29.017451 * YOW); - x[23] = y[23] / (19.022451 * YOW); - x[24] = y[24] / (31.998549 * YOW); - x[25] = y[25] / (0.000549 * YOW); - speciesEntropy(sor, T); - // Perform computation in Eq 42 and 43 - for (int i = 0; i < 26; i++) { - result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + // species with midpoint at T=1050 kelvin + if (T < 1050) { + // species 0: N2 + result += + y[0] * + (+2.73100682e+00 - 9.15798650e-04 * T + 1.44108221e-06 * T2 - + 7.60945377e-10 * T3 + 1.49214312e-13 * T4 - 1.06287426e+03 * invT) * + 0.0356964374955379; + } else { + // species 0: N2 + result += + y[0] * + (+1.81166073e+00 + 8.35336765e-04 * T - 2.26665809e-07 * T2 + + 3.32203448e-11 * T3 - 2.05534884e-15 * T4 - 8.69811579e+02 * invT) * + 0.0356964374955379; } - // Scale by R/W - sbms = result * 8.31446261815324e+07 * YOW; -} -// get temperature given internal energy in mass units and mass fracs -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -GET_T_GIVEN_EY( - const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) -{ -#ifdef CONVERGENCE - const int maxiter = 5000; - const amrex::Real tol = 1.e-12; -#else - const int maxiter = 200; - const amrex::Real tol = 1.e-6; -#endif - amrex::Real tmin = 90; // max lower bound for thermo def - amrex::Real tmax = 4000; // min upper bound for thermo def - amrex::Real e1, emin, emax, cv, t1, dt; - CKUBMS(tmin, y, emin); - CKUBMS(tmax, y, emax); - if (e < emin) { - // Linear Extrapolation below tmin - CKCVBS(tmin, y, cv); - t = tmin - (emin - e) / cv; - ierr = 1; - return; - } - if (e > emax) { - // Linear Extrapolation above tmax - CKCVBS(tmax, y, cv); - t = tmax - (emax - e) / cv; - ierr = 1; - return; + // species with midpoint at T=700 kelvin + if (T < 700) { + // species 1: H2 + result += + y[1] * + (+1.64204438e+00 + 2.74764637e-03 * T - 4.23878780e-06 * T2 + + 3.21872932e-09 * T3 - 9.40055498e-13 * T4 - 9.43236614e+02 * invT) * + 0.4960317460317460; + // species 3: O2 + result += + y[3] * + (+2.74403921e+00 - 1.39870073e-03 * T + 3.26707519e-06 * T2 - + 2.58149107e-09 * T3 + 7.59862494e-13 * T4 - 1.06069827e+03 * invT) * + 0.0312519532470779; + // species 8: HO2 + result += + y[8] * + (+2.61994299e+00 + 5.29028525e-04 * T + 1.68892980e-06 * T2 - + 1.58450190e-09 * T3 + 4.83194562e-13 * T4 + 3.15898234e+02 * invT) * + 0.0302975216627280; + // species 11: CH4 + result += + y[11] * + (+4.23967335e+00 - 7.34175615e-03 * T + 1.76577570e-05 * T2 - + 1.35417205e-08 * T3 + 3.92637132e-12 * T4 - 1.02526308e+04 * invT) * + 0.0623324814560868; + // species 15: C + result += + y[15] * + (+1.54495192e+00 - 1.23862640e-04 * T + 1.82672759e-07 * T2 - + 1.37137813e-10 * T3 + 4.08234662e-14 * T4 + 8.54434105e+04 * invT) * + 0.0832570144034635; + // species 20: CH2O + result += + y[20] * + (+3.32621296e+00 - 3.50575927e-03 * T + 1.05058987e-05 * T2 - + 8.41196595e-09 * T3 + 2.46908046e-12 * T4 - 1.43270169e+04 * invT) * + 0.0333044694598015; + } else { + // species 1: H2 + result += + y[1] * + (+2.78199881e+00 - 5.09366295e-04 * T + 4.14087443e-07 * T2 - + 1.04752974e-10 * T3 + 9.51087586e-15 * T4 - 1.10283023e+03 * invT) * + 0.4960317460317460; + // species 3: O2 + result += + y[3] * + (+1.82012408e+00 + 1.24105679e-03 * T - 5.04006980e-07 * T2 + + 1.12139050e-10 * T3 - 9.74611336e-15 * T4 - 9.31350148e+02 * invT) * + 0.0312519532470779; + // species 8: HO2 + result += + y[8] * + (+2.02391889e+00 + 2.23195453e-03 * T - 7.43821640e-07 * T2 + + 1.53177700e-10 * T3 - 1.32853247e-14 * T4 + 3.99341609e+02 * invT) * + 0.0302975216627280; + // species 11: CH4 + result += + y[11] * + (-4.94653595e-01 + 6.18489225e-03 * T - 1.66602641e-06 * T2 + + 2.60981913e-10 * T3 - 1.72579483e-14 * T4 - 9.58982501e+03 * invT) * + 0.0623324814560868; + // species 15: C + result += + y[15] * + (+1.49472531e+00 + 1.96419738e-05 * T - 2.23338327e-08 * T2 + + 9.29546735e-12 * T3 - 1.01461377e-15 * T4 + 8.54504422e+04 * invT) * + 0.0832570144034635; + // species 20: CH2O + result += + y[20] * + (+3.33356520e-01 + 5.04525915e-03 * T - 1.70984187e-06 * T2 + + 3.13563018e-10 * T3 - 2.39278218e-14 * T4 - 1.39080170e+04 * invT) * + 0.0333044694598015; } - t1 = t; - if (t1 < tmin || t1 > tmax) { - t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); + + // species with midpoint at T=860 kelvin + if (T < 860) { + // species 2: H + result += + y[2] * + (+1.49950544e+00 + 1.49582023e-06 * T - 1.97586586e-09 * T2 + + 1.21952541e-12 * T3 - 2.91078640e-16 * T4 + 2.54737866e+04 * invT) * + 0.9920634920634921; + } else { + // species 2: H + result += + y[2] * + (+1.50031493e+00 - 3.86703414e-07 * T + 2.13115115e-10 * T2 - + 5.31379477e-14 * T3 + 4.88958382e-18 * T4 + 2.54736474e+04 * invT) * + 0.9920634920634921; + } + + // species with midpoint at T=720 kelvin + if (T < 720) { + // species 4: O + result += + y[4] * + (+2.14799201e+00 - 1.55587032e-03 * T + 2.06045966e-06 * T2 - + 1.40952200e-09 * T3 + 3.89732032e-13 * T4 + 2.91309118e+04 * invT) * + 0.0625039064941559; + } else { + // species 4: O + result += + y[4] * + (+1.62549143e+00 - 1.04479822e-04 * T + 4.46395153e-08 * T2 - + 9.64689740e-12 * T3 + 8.77837378e-16 * T4 + 2.92061519e+04 * invT) * + 0.0625039064941559; + } + + // species with midpoint at T=1420 kelvin + if (T < 1420) { + // species 5: H2O + result += + y[5] * + (+3.06061172e+00 - 4.32903595e-04 * T + 1.08136509e-06 * T2 - + 4.50607697e-10 * T3 + 6.64966586e-14 * T4 - 3.02831314e+04 * invT) * + 0.0555092978073827; + } else { + // species 5: H2O + result += + y[5] * + (+1.66777075e+00 + 1.52884425e-03 * T - 3.00147470e-07 * T2 + + 3.58403880e-11 * T3 - 2.01715634e-15 * T4 - 2.98875645e+04 * invT) * + 0.0555092978073827; + } + + // species with midpoint at T=1700 kelvin + if (T < 1700) { + // species 6: OH + result += + y[6] * + (+2.91354631e+00 - 8.31379630e-04 * T + 7.69733430e-07 * T2 - + 2.55898770e-10 * T3 + 3.17659258e-14 * T4 + 3.40005047e+03 * invT) * + 0.0587993179279120; + } else { + // species 6: OH + result += + y[6] * + (+1.49867369e+00 + 8.33176395e-04 * T - 2.09417172e-07 * T2 + + 3.20867015e-11 * T3 - 2.11471788e-15 * T4 + 3.88110716e+03 * invT) * + 0.0587993179279120; + } + + // species with midpoint at T=1800 kelvin + if (T < 1800) { + // species 7: H2O2 + result += + y[7] * + (+2.34774224e+00 + 3.52502719e-03 * T - 1.28174002e-06 * T2 + + 2.91801652e-10 * T3 - 2.95236210e-14 * T4 - 1.75784785e+04 * invT) * + 0.0293996589639560; + // species 13: CH2 + result += + y[13] * + (+2.76489460e+00 + 7.19195955e-04 * T + 1.58527692e-07 * T2 - + 1.07947148e-10 * T3 + 1.51658575e-14 * T4 + 4.58645699e+04 * invT) * + 0.0712910814857061; + // species 17: CH3OH + result += + y[17] * + (-1.52669521e-01 + 8.15434520e-03 * T - 2.82781654e-06 * T2 + + 5.73260852e-10 * T3 - 5.19904026e-14 * T4 - 2.50962544e+04 * invT) * + 0.0312090381374446; + } else { + // species 7: H2O2 + result += + y[7] * + (+3.76869639e+00 + 1.94618924e-03 * T - 4.04607830e-07 * T2 + + 4.81538212e-11 * T3 - 2.45163980e-15 * T4 - 1.80900220e+04 * invT) * + 0.0293996589639560; + // species 13: CH2 + result += + y[13] * + (+1.81272972e+00 + 1.77715694e-03 * T - 4.29228410e-07 * T2 + + 5.53184360e-11 * T3 - 2.97476294e-15 * T4 + 4.62073492e+04 * invT) * + 0.0712910814857061; + // species 17: CH3OH + result += + y[17] * + (+1.71701530e+00 + 6.07691765e-03 * T - 1.67369010e-06 * T2 + + 2.52670175e-10 * T3 - 1.63692165e-14 * T4 - 2.57693409e+04 * invT) * + 0.0312090381374446; + } + + // species with midpoint at T=960 kelvin + if (T < 960) { + // species 9: CO + result += + y[9] * + (+2.75723891e+00 - 1.07232621e-03 * T + 1.80693002e-06 * T2 - + 1.04256491e-09 * T3 + 2.23802254e-13 * T4 - 1.43575530e+04 * invT) * + 0.0357015351660121; + } else { + // species 9: CO + result += + y[9] * + (+1.79255381e+00 + 9.37434430e-04 * T - 2.86570642e-07 * T2 + + 4.78000175e-11 * T3 - 3.35710572e-15 * T4 - 1.41723335e+04 * invT) * + 0.0357015351660121; + } + + // species with midpoint at T=1450 kelvin + if (T < 1450) { + // species 10: CO2 + result += + y[10] * + (+1.31684347e+00 + 4.61377518e-03 * T - 2.58551364e-06 * T2 + + 8.20563400e-10 * T3 - 1.09744496e-13 * T4 - 4.83626067e+04 * invT) * + 0.0227226249176305; + } else { + // species 10: CO2 + result += + y[10] * + (+3.70876468e+00 + 1.31457352e-03 * T - 3.10202154e-07 * T2 + + 3.59732300e-11 * T3 - 1.52516283e-15 * T4 - 4.90562639e+04 * invT) * + 0.0227226249176305; + } + + // species with midpoint at T=1060 kelvin + if (T < 1060) { + // species 12: CH3 + result += + y[12] * + (+2.47829310e+00 + 1.77382386e-03 * T + 4.91361467e-07 * T2 - + 4.85939888e-10 * T3 + 1.04384246e-13 * T4 + 1.64399516e+04 * invT) * + 0.0665114732291320; + } else { + // species 12: CH3 + result += + y[12] * + (+1.78805104e+00 + 3.07616739e-03 * T - 7.37264497e-07 * T2 + + 9.36006620e-11 * T3 - 4.96302698e-15 * T4 + 1.65862829e+04 * invT) * + 0.0665114732291320; + } + + // species with midpoint at T=970 kelvin + if (T < 970) { + // species 14: CH2(S) + result += + y[14] * + (+3.18185434e+00 - 1.10567157e-03 * T + 2.57175847e-06 * T2 - + 1.48987595e-09 * T3 + 3.16629256e-13 * T4 + 5.03669407e+04 * invT) * + 0.0712910814857061; + } else { + // species 14: CH2(S) + result += + y[14] * + (+1.75934299e+00 + 1.82734153e-03 * T - 4.51966380e-07 * T2 + + 6.87451027e-11 * T3 - 4.73590944e-15 * T4 + 5.06429079e+04 * invT) * + 0.0712910814857061; + } + + // species with midpoint at T=1590 kelvin + if (T < 1590) { + // species 16: CH + result += + y[16] * + (+2.77264332e+00 - 7.92736750e-04 * T + 9.45040793e-07 * T2 - + 3.40365145e-10 * T3 + 4.47990664e-14 * T4 + 7.06312492e+04 * invT) * + 0.0768108149627468; + } else { + // species 16: CH + result += + y[16] * + (+1.27990128e+00 + 1.08492619e-03 * T - 2.35879295e-07 * T2 + + 3.09933735e-11 * T3 - 1.91269703e-15 * T4 + 7.11059412e+04 * invT) * + 0.0768108149627468; + } + + // species with midpoint at T=1740 kelvin + if (T < 1740) { + // species 18: CH3O + result += + y[18] * + (-1.10339015e-01 + 8.50598835e-03 * T - 3.79357837e-06 * T2 + + 9.70702320e-10 * T3 - 1.06568296e-13 * T4 + 1.60316121e+03 * invT) * + 0.0322227234645872; + } else { + // species 18: CH3O + result += + y[18] * + (+4.72238062e+00 + 2.95113818e-03 * T - 6.01135733e-07 * T2 + + 5.33337522e-11 * T3 - 1.12363282e-15 * T4 - 7.86252225e+01 * invT) * + 0.0322227234645872; + } + + // species with midpoint at T=1360 kelvin + if (T < 1360) { + // species 19: CH2OH + result += + y[19] * + (+1.34821579e+00 + 6.98000840e-03 * T - 3.62107353e-06 * T2 + + 1.15624604e-09 * T3 - 1.61699832e-13 * T4 - 3.30222106e+03 * invT) * + 0.0322227234645872; + } else { + // species 19: CH2OH + result += + y[19] * + (+4.04534950e+00 + 3.01363529e-03 * T - 7.04622737e-07 * T2 + + 8.40214762e-11 * T3 - 4.01974964e-15 * T4 - 4.03584143e+03 * invT) * + 0.0322227234645872; + } + + // species with midpoint at T=770 kelvin + if (T < 770) { + // species 21: HCO + result += + y[21] * + (+3.03483979e+00 - 1.07918432e-03 * T + 3.94112917e-06 * T2 - + 2.96148515e-09 * T3 + 8.01187908e-13 * T4 + 3.83636392e+03 * invT) * + 0.0344613688055690; + } else { + // species 21: HCO + result += + y[21] * + (+1.60049318e+00 + 2.64639129e-03 * T - 8.97280703e-07 * T2 + + 1.80339450e-10 * T3 - 1.48704282e-14 * T4 + 4.05725330e+03 * invT) * + 0.0344613688055690; + } + + // species with midpoint at T=3654.18 kelvin + if (T < 3654.18) { + // species 22: CHO+ + result += + y[22] * + (+1.87627680e+00 + 2.47430100e-03 * T - 7.69510200e-07 * T2 + + 1.27804380e-10 * T3 - 8.70412620e-15 * T4 + 9.91300220e+04 * invT) * + 0.0344620203036721; + } else { + // species 22: CHO+ + result += + y[22] * + (+5.91572650e+00 + 8.31555350e-05 * T - 6.15878100e-09 * T2 + + 2.27141072e-13 * T3 - 3.29088820e-18 * T4 + 9.61293330e+04 * invT) * + 0.0344620203036721; + } + + // species with midpoint at T=5430.9 kelvin + if (T < 5430.9) { + // species 23: H3O+ + result += + y[23] * + (+1.68852320e+00 + 2.72268270e-03 * T - 5.68518867e-07 * T2 + + 6.20832325e-11 * T3 - 2.75388800e-15 * T4 + 7.08902680e+04 * invT) * + 0.0525694600509701; + } else { + // species 23: H3O+ + result += + y[23] * + (+7.95088030e+00 + 1.26408340e-04 * T - 8.19813233e-09 * T2 + + 2.71957950e-13 * T3 - 3.61816740e-18 * T4 + 6.44807490e+04 * invT) * + 0.0525694600509701; + } + + // species with midpoint at T=2008.71 kelvin + if (T < 2008.71) { + // species 24: O2- + result += + y[24] * + (+2.10217180e+00 + 1.39904375e-03 * T - 7.55037533e-07 * T2 + + 2.17291292e-10 * T3 - 2.54437680e-14 * T4 - 6.80747930e+03 * invT) * + 0.0312514174667246; + } else { + // species 24: O2- + result += + y[24] * + (+3.25928670e+00 + 1.12340360e-04 * T - 1.71326517e-08 * T2 + + 1.83864945e-12 * T3 - 7.71173040e-17 * T4 - 7.24262520e+03 * invT) * + 0.0312514174667246; + } + + // species with midpoint at T=27300 kelvin + if (T < 27300) { + // species 25: E + result += + y[25] * + (+1.50000000e+00 - 4.07513040e-18 * T + 4.34328900e-22 * T2 - + 1.81620833e-26 * T3 + 2.61324940e-31 * T4 - 7.45375000e+02 * invT) * + 1822.8884868472639482; + } else { + // species 25: E + result += + y[25] * + (+1.50000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3 + 0.00000000e+00 * T4 - 7.45375000e+02 * invT) * + 1822.8884868472639482; + } + + const amrex::Real RT = 8.31446261815324e+07 * T; // R*T + + ubms = result * RT; +} + +// get mixture entropy in molar units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBML( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real& sbml) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[26]; // temporary storage + speciesEntropy(sor, T); + + // Compute Eq 42 + for (int id = 0; id < 26; ++id) { + result += x[id] * (sor[id] - log((x[id] + 1e-100)) - logPratio); + } + + sbml = result * 8.31446261815324e+07; +} + +// get mixture entropy in mass units +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKSBMS( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real& sbms) +{ + amrex::Real result = 0; + // Log of normalized pressure in cgs units dynes/cm^2 by Patm + amrex::Real logPratio = log(P / 1013250.0); + amrex::Real sor[26]; // temporary storage + amrex::Real x[26]; // need a ytx conversion + amrex::Real YOW = 0; // See Eq 4, 6 in CK Manual + + // Compute inverse of mean molecular wt first + for (int i = 0; i < 26; i++) { + YOW += y[i] * imw(i); + } + // Now compute y to x conversion + x[0] = y[0] / (28.014000 * YOW); + x[1] = y[1] / (2.016000 * YOW); + x[2] = y[2] / (1.008000 * YOW); + x[3] = y[3] / (31.998000 * YOW); + x[4] = y[4] / (15.999000 * YOW); + x[5] = y[5] / (18.015000 * YOW); + x[6] = y[6] / (17.007000 * YOW); + x[7] = y[7] / (34.014000 * YOW); + x[8] = y[8] / (33.006000 * YOW); + x[9] = y[9] / (28.010000 * YOW); + x[10] = y[10] / (44.009000 * YOW); + x[11] = y[11] / (16.043000 * YOW); + x[12] = y[12] / (15.035000 * YOW); + x[13] = y[13] / (14.027000 * YOW); + x[14] = y[14] / (14.027000 * YOW); + x[15] = y[15] / (12.011000 * YOW); + x[16] = y[16] / (13.019000 * YOW); + x[17] = y[17] / (32.042000 * YOW); + x[18] = y[18] / (31.034000 * YOW); + x[19] = y[19] / (31.034000 * YOW); + x[20] = y[20] / (30.026000 * YOW); + x[21] = y[21] / (29.018000 * YOW); + x[22] = y[22] / (29.017451 * YOW); + x[23] = y[23] / (19.022451 * YOW); + x[24] = y[24] / (31.998549 * YOW); + x[25] = y[25] / (0.000549 * YOW); + speciesEntropy(sor, T); + // Perform computation in Eq 42 and 43 + for (int i = 0; i < 26; i++) { + result += x[i] * (sor[i] - log((x[i] + 1e-100)) - logPratio); + } + // Scale by R/W + sbms = result * 8.31446261815324e+07 * YOW; +} + +// get temperature given internal energy in mass units and mass fracs +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +GET_T_GIVEN_EY( + const amrex::Real e, const amrex::Real y[], amrex::Real& t, int& ierr) +{ +#ifdef CONVERGENCE + const int maxiter = 5000; + const amrex::Real tol = 1.e-12; +#else + const int maxiter = 200; + const amrex::Real tol = 1.e-6; +#endif + amrex::Real tmin = 90; // max lower bound for thermo def + amrex::Real tmax = 4000; // min upper bound for thermo def + amrex::Real e1, emin, emax, cv, t1, dt; + CKUBMS(tmin, y, emin); + CKUBMS(tmax, y, emax); + if (e < emin) { + // Linear Extrapolation below tmin + CKCVBS(tmin, y, cv); + t = tmin - (emin - e) / cv; + ierr = 1; + return; + } + if (e > emax) { + // Linear Extrapolation above tmax + CKCVBS(tmax, y, cv); + t = tmax - (emax - e) / cv; + ierr = 1; + return; + } + t1 = t; + if (t1 < tmin || t1 > tmax) { + t1 = tmin + (tmax - tmin) / (emax - emin) * (e - emin); } for (int i = 0; i < maxiter; ++i) { CKUBMS(t1, y, e1); @@ -8220,495 +8480,235 @@ productionRate(amrex::Real* wdot, const amrex::Real* sc, const amrex::Real T) { // reaction 129: H2 + O2- <=> E + H2O2 const amrex::Real k_f = 602000000; - const amrex::Real qf = k_f * (sc[1] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[24] - g_RT[25])) * (sc[7] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[1] -= qdot; - wdot[7] += qdot; - wdot[24] -= qdot; - wdot[25] += qdot; - } - - { - // reaction 130: H + O2- <=> E + HO2 - const amrex::Real k_f = 723000000; - const amrex::Real qf = k_f * (sc[2] * sc[24]); - const amrex::Real qr = - k_f * exp(-(g_RT[2] - g_RT[8] + g_RT[24] - g_RT[25])) * (sc[8] * sc[25]); - const amrex::Real qdot = qf - qr; - wdot[2] -= qdot; - wdot[8] += qdot; - wdot[24] -= qdot; - wdot[25] += qdot; - } -} - -// compute the production rate for each species -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) -{ - - // convert to SI - for (int id = 0; id < 26; ++id) { - C[id] *= 1.0e6; - } - - // convert to chemkin units - productionRate(wdot, C, T); - - // convert to chemkin units - for (int id = 0; id < 26; ++id) { - C[id] *= 1.0e-6; - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[26]; // temporary storage - amrex::Real YOW = 0; - amrex::Real PWORT; - - // Compute inverse of mean molecular wt first - for (int i = 0; i < 26; i++) { - YOW += y[i] * imw(i); - } - // PW/RT (see Eq. 7) - PWORT = P / (YOW * 8.31446261815324e+07 * T); - // multiply by 1e6 so c goes to SI - PWORT *= 1e6; - // Now compute conversion (and go to SI) - for (int i = 0; i < 26; i++) { - c[i] = PWORT * y[i] * imw(i); - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 26; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given P, T, and mole fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXP( - const amrex::Real P, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) -{ - amrex::Real c[26]; // temporary storage - amrex::Real PORT = - 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - - // Compute conversion, see Eq 10 - for (int id = 0; id < 26; ++id) { - c[id] = x[id] * PORT; - } - - // convert to chemkin units - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 26; ++id) { - wdot[id] *= 1.0e-6; - } -} - -// Returns the molar production rate of species -// Given rho, T, and mass fractions -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWYR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real y[], - amrex::Real wdot[]) -{ - amrex::Real c[26]; // temporary storage - - // See Eq 8 with an extra 1e6 so c goes to SI - for (int i = 0; i < 26; i++) { - c[i] = 1e6 * rho * y[i] * imw(i); + const amrex::Real qf = k_f * (sc[1] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[1] - g_RT[7] + g_RT[24] - g_RT[25])) * (sc[7] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[1] -= qdot; + wdot[7] += qdot; + wdot[24] -= qdot; + wdot[25] += qdot; } - // call productionRate - productionRate(wdot, c, T); - - // convert to chemkin units - for (int id = 0; id < 26; ++id) { - wdot[id] *= 1.0e-6; + { + // reaction 130: H + O2- <=> E + HO2 + const amrex::Real k_f = 723000000; + const amrex::Real qf = k_f * (sc[2] * sc[24]); + const amrex::Real qr = + k_f * exp(-(g_RT[2] - g_RT[8] + g_RT[24] - g_RT[25])) * (sc[8] * sc[25]); + const amrex::Real qdot = qf - qr; + wdot[2] -= qdot; + wdot[8] += qdot; + wdot[24] -= qdot; + wdot[25] += qdot; } } -// Returns the molar production rate of species -// Given rho, T, and mole fractions +// compute the production rate for each species AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKWXR( - const amrex::Real rho, - const amrex::Real T, - const amrex::Real x[], - amrex::Real wdot[]) +CKWC(const amrex::Real T, amrex::Real C[], amrex::Real wdot[]) { - amrex::Real c[26]; // temporary storage - amrex::Real XW = 0; // See Eq 4, 11 in CK Manual - amrex::Real ROW; - // Compute mean molecular wt first - XW += x[0] * 28.014000; // N2 - XW += x[1] * 2.016000; // H2 - XW += x[2] * 1.008000; // H - XW += x[3] * 31.998000; // O2 - XW += x[4] * 15.999000; // O - XW += x[5] * 18.015000; // H2O - XW += x[6] * 17.007000; // OH - XW += x[7] * 34.014000; // H2O2 - XW += x[8] * 33.006000; // HO2 - XW += x[9] * 28.010000; // CO - XW += x[10] * 44.009000; // CO2 - XW += x[11] * 16.043000; // CH4 - XW += x[12] * 15.035000; // CH3 - XW += x[13] * 14.027000; // CH2 - XW += x[14] * 14.027000; // CH2(S) - XW += x[15] * 12.011000; // C - XW += x[16] * 13.019000; // CH - XW += x[17] * 32.042000; // CH3OH - XW += x[18] * 31.034000; // CH3O - XW += x[19] * 31.034000; // CH2OH - XW += x[20] * 30.026000; // CH2O - XW += x[21] * 29.018000; // HCO - XW += x[22] * 29.017451; // CHO+ - XW += x[23] * 19.022451; // H3O+ - XW += x[24] * 31.998549; // O2- - XW += x[25] * 0.000549; // E - // Extra 1e6 factor to take c to SI - ROW = 1e6 * rho / XW; - // Compute conversion, see Eq 11 + // convert to SI for (int id = 0; id < 26; ++id) { - c[id] = x[id] * ROW; + C[id] *= 1.0e6; } // convert to chemkin units - productionRate(wdot, c, T); + productionRate(wdot, C, T); // convert to chemkin units for (int id = 0; id < 26; ++id) { + C[id] *= 1.0e-6; wdot[id] *= 1.0e-6; } } -// species unit charge number -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRG(int kcharge[]) -{ - kcharge[0] = 0; // N2 - kcharge[1] = 0; // H2 - kcharge[2] = 0; // H - kcharge[3] = 0; // O2 - kcharge[4] = 0; // O - kcharge[5] = 0; // H2O - kcharge[6] = 0; // OH - kcharge[7] = 0; // H2O2 - kcharge[8] = 0; // HO2 - kcharge[9] = 0; // CO - kcharge[10] = 0; // CO2 - kcharge[11] = 0; // CH4 - kcharge[12] = 0; // CH3 - kcharge[13] = 0; // CH2 - kcharge[14] = 0; // CH2(S) - kcharge[15] = 0; // C - kcharge[16] = 0; // CH - kcharge[17] = 0; // CH3OH - kcharge[18] = 0; // CH3O - kcharge[19] = 0; // CH2OH - kcharge[20] = 0; // CH2O - kcharge[21] = 0; // HCO - kcharge[22] = 1; // CHO+ - kcharge[23] = 1; // H3O+ - kcharge[24] = -1; // O2- - kcharge[25] = -1; // E -} - -// species charge per unit mass -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -CKCHRGMASS(amrex::Real zk[]) -{ - - int kchrg[26]; - CKCHRG(kchrg); - - for (int id = 0; id < 26; ++id) { - zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); - } -} - -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +// Returns the molar production rate of species +// Given P, T, and mass fractions AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) +CKWYP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) { - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1050 kelvin - if (T < 1050) { - // species 0: N2 - species[0] = -1.83159730e-03 + 8.64649324e-06 * T - 9.13134453e-09 * T2 + - 2.98428625e-12 * T3; - } else { - // species 0: N2 - species[0] = +1.67067353e-03 - 1.35999486e-06 * T + 3.98644137e-10 * T2 - - 4.11069768e-14 * T3; - } - - // species with midpoint at T=700 kelvin - if (T < 700) { - // species 1: H2 - species[1] = +5.49529274e-03 - 2.54327268e-05 * T + 3.86247519e-08 * T2 - - 1.88011100e-11 * T3; - // species 3: O2 - species[3] = -2.79740147e-03 + 1.96024512e-05 * T - 3.09778929e-08 * T2 + - 1.51972499e-11 * T3; - // species 8: HO2 - species[8] = +1.05805705e-03 + 1.01335788e-05 * T - 1.90140229e-08 * T2 + - 9.66389124e-12 * T3; - // species 11: CH4 - species[11] = -1.46835123e-02 + 1.05946542e-04 * T - 1.62500647e-07 * T2 + - 7.85274264e-11 * T3; - // species 15: C - species[15] = -2.47725281e-04 + 1.09603655e-06 * T - 1.64565375e-09 * T2 + - 8.16469324e-13 * T3; - // species 20: CH2O - species[20] = -7.01151853e-03 + 6.30353922e-05 * T - 1.00943591e-07 * T2 + - 4.93816092e-11 * T3; - } else { - // species 1: H2 - species[1] = -1.01873259e-03 + 2.48452466e-06 * T - 1.25703569e-09 * T2 + - 1.90217517e-13 * T3; - // species 3: O2 - species[3] = +2.48211357e-03 - 3.02404188e-06 * T + 1.34566860e-09 * T2 - - 1.94922267e-13 * T3; - // species 8: HO2 - species[8] = +4.46390907e-03 - 4.46292984e-06 * T + 1.83813240e-09 * T2 - - 2.65706495e-13 * T3; - // species 11: CH4 - species[11] = +1.23697845e-02 - 9.99615844e-06 * T + 3.13178295e-09 * T2 - - 3.45158966e-13 * T3; - // species 15: C - species[15] = +3.92839476e-05 - 1.34002996e-07 * T + 1.11545608e-10 * T2 - - 2.02922754e-14 * T3; - // species 20: CH2O - species[20] = +1.00905183e-02 - 1.02590512e-05 * T + 3.76275621e-09 * T2 - - 4.78556436e-13 * T3; - } - - // species with midpoint at T=860 kelvin - if (T < 860) { - // species 2: H - species[2] = +2.99164046e-06 - 1.18551952e-08 * T + 1.46343049e-11 * T2 - - 5.82157280e-15 * T3; - } else { - // species 2: H - species[2] = -7.73406828e-07 + 1.27869069e-09 * T - 6.37655373e-13 * T2 + - 9.77916764e-17 * T3; - } - - // species with midpoint at T=720 kelvin - if (T < 720) { - // species 4: O - species[4] = -3.11174065e-03 + 1.23627579e-05 * T - 1.69142639e-08 * T2 + - 7.79464064e-12 * T3; - } else { - // species 4: O - species[4] = -2.08959644e-04 + 2.67837092e-07 * T - 1.15762769e-10 * T2 + - 1.75567476e-14 * T3; - } - - // species with midpoint at T=1420 kelvin - if (T < 1420) { - // species 5: H2O - species[5] = -8.65807189e-04 + 6.48819056e-06 * T - 5.40729237e-09 * T2 + - 1.32993317e-12 * T3; - } else { - // species 5: H2O - species[5] = +3.05768849e-03 - 1.80088482e-06 * T + 4.30084656e-10 * T2 - - 4.03431268e-14 * T3; - } + amrex::Real c[26]; // temporary storage + amrex::Real YOW = 0; + amrex::Real PWORT; - // species with midpoint at T=1700 kelvin - if (T < 1700) { - // species 6: OH - species[6] = -1.66275926e-03 + 4.61840058e-06 * T - 3.07078524e-09 * T2 + - 6.35318516e-13 * T3; - } else { - // species 6: OH - species[6] = +1.66635279e-03 - 1.25650303e-06 * T + 3.85040418e-10 * T2 - - 4.22943576e-14 * T3; + // Compute inverse of mean molecular wt first + for (int i = 0; i < 26; i++) { + YOW += y[i] * imw(i); } - - // species with midpoint at T=1800 kelvin - if (T < 1800) { - // species 7: H2O2 - species[7] = +7.05005437e-03 - 7.69044012e-06 * T + 3.50161983e-09 * T2 - - 5.90472420e-13 * T3; - // species 13: CH2 - species[13] = +1.43839191e-03 + 9.51166154e-07 * T - 1.29536577e-09 * T2 + - 3.03317150e-13 * T3; - // species 17: CH3OH - species[17] = +1.63086904e-02 - 1.69668992e-05 * T + 6.87913023e-09 * T2 - - 1.03980805e-12 * T3; - } else { - // species 7: H2O2 - species[7] = +3.89237848e-03 - 2.42764698e-06 * T + 5.77845855e-10 * T2 - - 4.90327960e-14 * T3; - // species 13: CH2 - species[13] = +3.55431388e-03 - 2.57537046e-06 * T + 6.63821232e-10 * T2 - - 5.94952588e-14 * T3; - // species 17: CH3OH - species[17] = +1.21538353e-02 - 1.00421406e-05 * T + 3.03204210e-09 * T2 - - 3.27384329e-13 * T3; + // PW/RT (see Eq. 7) + PWORT = P / (YOW * 8.31446261815324e+07 * T); + // multiply by 1e6 so c goes to SI + PWORT *= 1e6; + // Now compute conversion (and go to SI) + for (int i = 0; i < 26; i++) { + c[i] = PWORT * y[i] * imw(i); } - // species with midpoint at T=960 kelvin - if (T < 960) { - // species 9: CO - species[9] = -2.14465241e-03 + 1.08415801e-05 * T - 1.25107789e-08 * T2 + - 4.47604508e-12 * T3; - } else { - // species 9: CO - species[9] = +1.87486886e-03 - 1.71942385e-06 * T + 5.73600210e-10 * T2 - - 6.71421144e-14 * T3; - } + // convert to chemkin units + productionRate(wdot, c, T); - // species with midpoint at T=1450 kelvin - if (T < 1450) { - // species 10: CO2 - species[10] = +9.22755036e-03 - 1.55130819e-05 * T + 9.84676080e-09 * T2 - - 2.19488993e-12 * T3; - } else { - // species 10: CO2 - species[10] = +2.62914704e-03 - 1.86121292e-06 * T + 4.31678760e-10 * T2 - - 3.05032566e-14 * T3; + // convert to chemkin units + for (int id = 0; id < 26; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1060 kelvin - if (T < 1060) { - // species 12: CH3 - species[12] = +3.54764773e-03 + 2.94816880e-06 * T - 5.83127865e-09 * T2 + - 2.08768493e-12 * T3; - } else { - // species 12: CH3 - species[12] = +6.15233477e-03 - 4.42358698e-06 * T + 1.12320794e-09 * T2 - - 9.92605396e-14 * T3; - } +// Returns the molar production rate of species +// Given P, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXP( + const amrex::Real P, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[26]; // temporary storage + amrex::Real PORT = + 1e6 * P / (8.31446261815324e+07 * T); // 1e6 * P/RT so c goes to SI units - // species with midpoint at T=970 kelvin - if (T < 970) { - // species 14: CH2(S) - species[14] = -2.21134314e-03 + 1.54305508e-05 * T - 1.78785114e-08 * T2 + - 6.33258512e-12 * T3; - } else { - // species 14: CH2(S) - species[14] = +3.65468307e-03 - 2.71179828e-06 * T + 8.24941233e-10 * T2 - - 9.47181888e-14 * T3; + // Compute conversion, see Eq 10 + for (int id = 0; id < 26; ++id) { + c[id] = x[id] * PORT; } - // species with midpoint at T=1590 kelvin - if (T < 1590) { - // species 16: CH - species[16] = -1.58547350e-03 + 5.67024476e-06 * T - 4.08438174e-09 * T2 + - 8.95981328e-13 * T3; - } else { - // species 16: CH - species[16] = +2.16985238e-03 - 1.41527577e-06 * T + 3.71920482e-10 * T2 - - 3.82539406e-14 * T3; - } + // convert to chemkin units + productionRate(wdot, c, T); - // species with midpoint at T=1740 kelvin - if (T < 1740) { - // species 18: CH3O - species[18] = +1.70119767e-02 - 2.27614702e-05 * T + 1.16484278e-08 * T2 - - 2.13136592e-12 * T3; - } else { - // species 18: CH3O - species[18] = +5.90227637e-03 - 3.60681440e-06 * T + 6.40005027e-10 * T2 - - 2.24726564e-14 * T3; + // convert to chemkin units + for (int id = 0; id < 26; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=1360 kelvin - if (T < 1360) { - // species 19: CH2OH - species[19] = +1.39600168e-02 - 2.17264412e-05 * T + 1.38749525e-08 * T2 - - 3.23399665e-12 * T3; - } else { - // species 19: CH2OH - species[19] = +6.02727059e-03 - 4.22773642e-06 * T + 1.00825771e-09 * T2 - - 8.03949928e-14 * T3; - } +// Returns the molar production rate of species +// Given rho, T, and mass fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWYR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real y[], + amrex::Real wdot[]) +{ + amrex::Real c[26]; // temporary storage - // species with midpoint at T=770 kelvin - if (T < 770) { - // species 21: HCO - species[21] = -2.15836864e-03 + 2.36467750e-05 * T - 3.55378218e-08 * T2 + - 1.60237582e-11 * T3; - } else { - // species 21: HCO - species[21] = +5.29278258e-03 - 5.38368422e-06 * T + 2.16407339e-09 * T2 - - 2.97408564e-13 * T3; + // See Eq 8 with an extra 1e6 so c goes to SI + for (int i = 0; i < 26; i++) { + c[i] = 1e6 * rho * y[i] * imw(i); } - // species with midpoint at T=3654.18 kelvin - if (T < 3654.18) { - // species 22: CHO+ - species[22] = +4.94860200e-03 - 4.61706120e-06 * T + 1.53365256e-09 * T2 - - 1.74082524e-13 * T3; - } else { - // species 22: CHO+ - species[22] = +1.66311070e-04 - 3.69526860e-08 * T + 2.72569287e-12 * T2 - - 6.58177640e-17 * T3; + // call productionRate + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 26; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=5430.9 kelvin - if (T < 5430.9) { - // species 23: H3O+ - species[23] = +5.44536540e-03 - 3.41111320e-06 * T + 7.44998790e-10 * T2 - - 5.50777600e-14 * T3; - } else { - // species 23: H3O+ - species[23] = +2.52816680e-04 - 4.91887940e-08 * T + 3.26349540e-12 * T2 - - 7.23633480e-17 * T3; +// Returns the molar production rate of species +// Given rho, T, and mole fractions +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKWXR( + const amrex::Real rho, + const amrex::Real T, + const amrex::Real x[], + amrex::Real wdot[]) +{ + amrex::Real c[26]; // temporary storage + amrex::Real XW = 0; // See Eq 4, 11 in CK Manual + amrex::Real ROW; + // Compute mean molecular wt first + XW += x[0] * 28.014000; // N2 + XW += x[1] * 2.016000; // H2 + XW += x[2] * 1.008000; // H + XW += x[3] * 31.998000; // O2 + XW += x[4] * 15.999000; // O + XW += x[5] * 18.015000; // H2O + XW += x[6] * 17.007000; // OH + XW += x[7] * 34.014000; // H2O2 + XW += x[8] * 33.006000; // HO2 + XW += x[9] * 28.010000; // CO + XW += x[10] * 44.009000; // CO2 + XW += x[11] * 16.043000; // CH4 + XW += x[12] * 15.035000; // CH3 + XW += x[13] * 14.027000; // CH2 + XW += x[14] * 14.027000; // CH2(S) + XW += x[15] * 12.011000; // C + XW += x[16] * 13.019000; // CH + XW += x[17] * 32.042000; // CH3OH + XW += x[18] * 31.034000; // CH3O + XW += x[19] * 31.034000; // CH2OH + XW += x[20] * 30.026000; // CH2O + XW += x[21] * 29.018000; // HCO + XW += x[22] * 29.017451; // CHO+ + XW += x[23] * 19.022451; // H3O+ + XW += x[24] * 31.998549; // O2- + XW += x[25] * 0.000549; // E + // Extra 1e6 factor to take c to SI + ROW = 1e6 * rho / XW; + + // Compute conversion, see Eq 11 + for (int id = 0; id < 26; ++id) { + c[id] = x[id] * ROW; } - // species with midpoint at T=2008.71 kelvin - if (T < 2008.71) { - // species 24: O2- - species[24] = +2.79808750e-03 - 4.53022520e-06 * T + 2.60749551e-09 * T2 - - 5.08875360e-13 * T3; - } else { - // species 24: O2- - species[24] = +2.24680720e-04 - 1.02795910e-07 * T + 2.20637934e-11 * T2 - - 1.54234608e-15 * T3; + // convert to chemkin units + productionRate(wdot, c, T); + + // convert to chemkin units + for (int id = 0; id < 26; ++id) { + wdot[id] *= 1.0e-6; } +} - // species with midpoint at T=27300 kelvin - if (T < 27300) { - // species 25: E - species[25] = -8.15026080e-18 + 2.60597340e-21 * T - 2.17944999e-25 * T2 + - 5.22649880e-30 * T3; - } else { - // species 25: E - species[25] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; +// species unit charge number +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRG(int kcharge[]) +{ + kcharge[0] = 0; // N2 + kcharge[1] = 0; // H2 + kcharge[2] = 0; // H + kcharge[3] = 0; // O2 + kcharge[4] = 0; // O + kcharge[5] = 0; // H2O + kcharge[6] = 0; // OH + kcharge[7] = 0; // H2O2 + kcharge[8] = 0; // HO2 + kcharge[9] = 0; // CO + kcharge[10] = 0; // CO2 + kcharge[11] = 0; // CH4 + kcharge[12] = 0; // CH3 + kcharge[13] = 0; // CH2 + kcharge[14] = 0; // CH2(S) + kcharge[15] = 0; // C + kcharge[16] = 0; // CH + kcharge[17] = 0; // CH3OH + kcharge[18] = 0; // CH3O + kcharge[19] = 0; // CH2OH + kcharge[20] = 0; // CH2O + kcharge[21] = 0; // HCO + kcharge[22] = 1; // CHO+ + kcharge[23] = 1; // H3O+ + kcharge[24] = -1; // O2- + kcharge[25] = -1; // E +} + +// species charge per unit mass +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +CKCHRGMASS(amrex::Real zk[]) +{ + + int kchrg[26]; + CKCHRG(kchrg); + + for (int id = 0; id < 26; ++id) { + zk[id] = 6.02214076e+23 * 1.60217663e-19 * kchrg[id] * imw(id); } } diff --git a/Support/Mechanism/Models/ndodecane_35/mechanism.H b/Support/Mechanism/Models/ndodecane_35/mechanism.H index f9b5b85a3..36763283f 100644 --- a/Support/Mechanism/Models/ndodecane_35/mechanism.H +++ b/Support/Mechanism/Models/ndodecane_35/mechanism.H @@ -2536,6 +2536,245 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1391 kelvin + if (T < 1391) { + // species 0: NC12H26 + species[0] = +1.47237711e-01 - 1.88794054e-04 * T + 9.22323804e-08 * T2 - + 1.61440892e-11 * T3; + // species 31: C12H24 + species[31] = +1.43992360e-01 - 1.92276803e-04 * T + 9.90523419e-08 * T2 - + 1.84959276e-11 * T3; + } else { + // species 0: NC12H26 + species[0] = +5.63550048e-02 - 3.82986400e-05 * T + 8.88074586e-09 * T2 - + 6.84976600e-13 * T3; + // species 31: C12H24 + species[31] = +5.26230753e-02 - 3.57248638e-05 * T + 8.27849589e-09 * T2 - + 6.38249996e-13 * T3; + } + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: H + species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - + 3.71092933e-21 * T3; + // species 2: O + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 3: OH + species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + + 8.24949516e-12 * T3; + // species 4: HO2 + species[4] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + + 3.71690050e-11 * T3; + // species 5: H2 + species[5] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - + 2.95044704e-11 * T3; + // species 6: H2O + species[6] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + + 7.08791268e-12 * T3; + // species 7: H2O2 + species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + + 3.44981745e-11 * T3; + // species 8: O2 + species[8] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 9: CH3 + species[9] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + + 1.01754294e-11 * T3; + // species 10: CH4 + species[10] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + + 6.66775824e-11 * T3; + // species 11: CH2O + species[11] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + + 5.27090608e-11 * T3; + // species 12: CO + species[12] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - + 3.61769800e-12 * T3; + // species 13: CO2 + species[13] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - + 5.74798192e-13 * T3; + // species 14: C2H2 + species[14] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - + 3.40029190e-11 * T3; + // species 15: C2H4 + species[15] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + + 1.07953749e-10 * T3; + // species 16: C2H6 + species[16] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + + 1.07474308e-10 * T3; + // species 17: CH2CHO + species[17] = +1.07385740e-02 + 3.78298500e-06 * T - 2.14757493e-08 * T2 + + 1.14695404e-11 * T3; + // species 18: aC3H5 + species[18] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + + 6.33862840e-11 * T3; + // species 19: C3H6 + species[19] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + + 2.86325840e-11 * T3; + // species 20: C2H3CHO + species[20] = +2.62310540e-02 - 1.85824610e-05 * T - 1.43511816e-08 * T2 + + 1.33922172e-11 * T3; + // species 21: C4H7 + species[21] = +3.96788570e-02 - 4.57961720e-05 * T + 6.40589190e-09 * T2 + + 9.23855000e-12 * T3; + // species 22: C4H81 + species[22] = +3.08533800e-02 + 1.01730494e-05 * T - 7.39646640e-08 * T2 + + 4.44407720e-11 * T3; + // species 23: C5H9 + species[23] = +4.04303890e-02 + 1.35604678e-05 * T - 1.01174226e-07 * T2 + + 6.04668520e-11 * T3; + // species 32: C12H25O2 + species[32] = +8.93873000e-02 + 2.90702000e-05 * T - 2.24775000e-07 * T2 + + 1.34130000e-10 * T3; + // species 33: OC12H23OOH + species[33] = +6.50623000e-02 + 1.39011600e-04 * T - 3.80715000e-07 * T2 + + 2.04396400e-10 * T3; + // species 34: N2 + species[34] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77941600e-12 * T3; + } else { + // species 1: H + species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + + 1.99278943e-21 * T3; + // species 2: O + species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + + 4.91334764e-15 * T3; + // species 3: OH + species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - + 5.32783504e-15 * T3; + // species 4: HO2 + species[4] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - + 4.31634140e-14 * T3; + // species 5: H2 + species[5] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + + 8.01021504e-14 * T3; + // species 6: H2O + species[6] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + + 6.72803968e-14 * T3; + // species 7: H2O2 + species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - + 1.15163322e-13 * T3; + // species 8: O2 + species[8] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - + 8.66871176e-14 * T3; + // species 9: CH3 + species[9] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - + 1.86861758e-13 * T3; + // species 10: CH4 + species[10] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - + 4.07260920e-13 * T3; + // species 11: CH2O + species[11] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - + 3.53542256e-13 * T3; + // species 12: CO + species[12] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - + 8.14590864e-14 * T3; + // species 13: CO2 + species[13] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - + 1.88833666e-13 * T3; + // species 14: C2H2 + species[14] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - + 1.44494085e-13 * T3; + // species 15: C2H4 + species[15] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - + 5.02824244e-13 * T3; + // species 16: C2H6 + species[16] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - + 7.60011560e-13 * T3; + // species 17: CH2CHO + species[17] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - + 8.70406840e-14 * T3; + // species 18: aC3H5 + species[18] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - + 3.61455548e-13 * T3; + // species 19: C3H6 + species[19] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - + 1.50648160e-13 * T3; + // species 20: C2H3CHO + species[20] = +1.71142560e-02 - 1.49668322e-05 * T + 4.27567470e-09 * T2 - + 3.66987364e-13 * T3; + // species 21: C4H7 + species[21] = +2.26345580e-02 - 1.85090940e-05 * T + 5.04237810e-09 * T2 - + 4.16344680e-13 * T3; + // species 22: C4H81 + species[22] = +3.43505070e-02 - 3.17663940e-05 * T + 9.92689860e-09 * T2 - + 1.01444180e-12 * T3; + // species 23: C5H9 + species[23] = +2.27141380e-02 - 1.55820926e-05 * T + 3.56295660e-09 * T2 - + 2.63729792e-13 * T3; + // species 32: C12H25O2 + species[32] = +5.37539000e-02 - 3.36372000e-05 * T + 7.54101000e-09 * T2 - + 5.88832000e-13 * T3; + // species 33: OC12H23OOH + species[33] = +6.16392000e-02 - 4.19672000e-05 * T + 9.99498000e-09 * T2 - + 8.14360000e-13 * T3; + // species 34: N2 + species[34] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - + 2.70134040e-14 * T3; + } + + // species with midpoint at T=1392 kelvin + if (T < 1392) { + // species 24: C5H10 + species[24] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - + 7.18439156e-12 * T3; + // species 25: C6H12 + species[25] = +6.98655426e-02 - 9.18816044e-05 * T + 4.70902029e-08 * T2 - + 8.85184700e-12 * T3; + // species 26: C7H14 + species[26] = +8.24611601e-02 - 1.09300822e-04 * T + 5.63586909e-08 * T2 - + 1.06295193e-11 * T3; + // species 27: C8H16 + species[27] = +9.46066357e-02 - 1.25477104e-04 * T + 6.45474927e-08 * T2 - + 1.21087473e-11 * T3; + // species 28: C9H18 + species[28] = +1.06958297e-01 - 1.42194649e-04 * T + 7.31913231e-08 * T2 - + 1.37108619e-11 * T3; + // species 30: C10H20 + species[30] = +1.19305598e-01 - 1.58897805e-04 * T + 8.18209788e-08 * T2 - + 1.53087349e-11 * T3; + } else { + // species 24: C5H10 + species[24] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - + 2.73754056e-13 * T3; + // species 25: C6H12 + species[25] = +2.67377658e-02 - 1.82007355e-05 * T + 4.22459304e-09 * T2 - + 3.26049698e-13 * T3; + // species 26: C7H14 + species[26] = +3.10607878e-02 - 2.11289586e-05 * T + 4.90217340e-09 * T2 - + 3.78239288e-13 * T3; + // species 27: C8H16 + species[27] = +3.53666462e-02 - 2.40416776e-05 * T + 5.57565159e-09 * T2 - + 4.30089048e-13 * T3; + // species 28: C9H18 + species[28] = +3.96825287e-02 - 2.69638892e-05 * T + 6.25171356e-09 * T2 - + 4.82157176e-13 * T3; + // species 30: C10H20 + species[30] = +4.39971526e-02 - 2.98851060e-05 * T + 6.92753034e-09 * T2 - + 5.34205908e-13 * T3; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 29: PXC9H19 + species[29] = +1.05617283e-01 - 1.33639994e-04 * T + 6.43458498e-08 * T2 - + 1.10961710e-11 * T3; + } else { + // species 29: PXC9H19 + species[29] = +4.12657344e-02 - 2.80766578e-05 * T + 6.51524613e-09 * T2 - + 5.02769228e-13 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -5621,245 +5860,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1391 kelvin - if (T < 1391) { - // species 0: NC12H26 - species[0] = +1.47237711e-01 - 1.88794054e-04 * T + 9.22323804e-08 * T2 - - 1.61440892e-11 * T3; - // species 31: C12H24 - species[31] = +1.43992360e-01 - 1.92276803e-04 * T + 9.90523419e-08 * T2 - - 1.84959276e-11 * T3; - } else { - // species 0: NC12H26 - species[0] = +5.63550048e-02 - 3.82986400e-05 * T + 8.88074586e-09 * T2 - - 6.84976600e-13 * T3; - // species 31: C12H24 - species[31] = +5.26230753e-02 - 3.57248638e-05 * T + 8.27849589e-09 * T2 - - 6.38249996e-13 * T3; - } - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: H - species[1] = +7.05332819e-13 - 3.99183928e-15 * T + 6.90244896e-18 * T2 - - 3.71092933e-21 * T3; - // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 3: OH - species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 + - 8.24949516e-12 * T3; - // species 4: HO2 - species[4] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 + - 3.71690050e-11 * T3; - // species 5: H2 - species[5] = +7.98052075e-03 - 3.89563020e-05 * T + 6.04716282e-08 * T2 - - 2.95044704e-11 * T3; - // species 6: H2O - species[6] = -2.03643410e-03 + 1.30408042e-05 * T - 1.64639119e-08 * T2 + - 7.08791268e-12 * T3; - // species 7: H2O2 - species[7] = -5.42822417e-04 + 3.34671402e-05 * T - 6.47312439e-08 * T2 + - 3.44981745e-11 * T3; - // species 8: O2 - species[8] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 9: CH3 - species[9] = +2.01095175e-03 + 1.14604371e-05 * T - 2.06135228e-08 * T2 + - 1.01754294e-11 * T3; - // species 10: CH4 - species[10] = -1.36709788e-02 + 9.83601198e-05 * T - 1.45422908e-07 * T2 + - 6.66775824e-11 * T3; - // species 11: CH2O - species[11] = -9.90833369e-03 + 7.46440016e-05 * T - 1.13785578e-07 * T2 + - 5.27090608e-11 * T3; - // species 12: CO - species[12] = -6.10353680e-04 + 2.03362866e-06 * T + 2.72101765e-09 * T2 - - 3.61769800e-12 * T3; - // species 13: CO2 - species[13] = +8.98459677e-03 - 1.42471254e-05 * T + 7.37757066e-09 * T2 - - 5.74798192e-13 * T3; - // species 14: C2H2 - species[14] = +2.33615629e-02 - 7.10343630e-05 * T + 8.40457311e-08 * T2 - - 3.40029190e-11 * T3; - // species 15: C2H4 - species[15] = -7.57052247e-03 + 1.14198058e-04 * T - 2.07476626e-07 * T2 + - 1.07953749e-10 * T3; - // species 16: C2H6 - species[16] = -5.50154270e-03 + 1.19887658e-04 * T - 2.12539886e-07 * T2 + - 1.07474308e-10 * T3; - // species 17: CH2CHO - species[17] = +1.07385740e-02 + 3.78298500e-06 * T - 2.14757493e-08 * T2 + - 1.14695404e-11 * T3; - // species 18: aC3H5 - species[18] = +1.98138210e-02 + 2.49941200e-05 * T - 1.00066665e-07 * T2 + - 6.33862840e-11 * T3; - // species 19: C3H6 - species[19] = +2.09251800e-02 + 8.97358800e-06 * T - 5.00673600e-08 * T2 + - 2.86325840e-11 * T3; - // species 20: C2H3CHO - species[20] = +2.62310540e-02 - 1.85824610e-05 * T - 1.43511816e-08 * T2 + - 1.33922172e-11 * T3; - // species 21: C4H7 - species[21] = +3.96788570e-02 - 4.57961720e-05 * T + 6.40589190e-09 * T2 + - 9.23855000e-12 * T3; - // species 22: C4H81 - species[22] = +3.08533800e-02 + 1.01730494e-05 * T - 7.39646640e-08 * T2 + - 4.44407720e-11 * T3; - // species 23: C5H9 - species[23] = +4.04303890e-02 + 1.35604678e-05 * T - 1.01174226e-07 * T2 + - 6.04668520e-11 * T3; - // species 32: C12H25O2 - species[32] = +8.93873000e-02 + 2.90702000e-05 * T - 2.24775000e-07 * T2 + - 1.34130000e-10 * T3; - // species 33: OC12H23OOH - species[33] = +6.50623000e-02 + 1.39011600e-04 * T - 3.80715000e-07 * T2 + - 2.04396400e-10 * T3; - // species 34: N2 - species[34] = +1.40824040e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77941600e-12 * T3; - } else { - // species 1: H - species[1] = -2.30842973e-11 + 3.23123896e-14 * T - 1.42054571e-17 * T2 + - 1.99278943e-21 * T3; - // species 2: O - species[2] = -8.59741137e-05 + 8.38969178e-08 * T - 3.00533397e-11 * T2 + - 4.91334764e-15 * T3; - // species 3: OH - species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 - - 5.32783504e-15 * T3; - // species 4: HO2 - species[4] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 - - 4.31634140e-14 * T3; - // species 5: H2 - species[5] = -4.94024731e-05 + 9.98913556e-07 * T - 5.38699182e-10 * T2 + - 8.01021504e-14 * T3; - // species 6: H2O - species[6] = +2.17691804e-03 - 3.28145036e-07 * T - 2.91125961e-10 * T2 + - 6.72803968e-14 * T3; - // species 7: H2O2 - species[7] = +4.90831694e-03 - 3.80278450e-06 * T + 1.11355796e-09 * T2 - - 1.15163322e-13 * T3; - // species 8: O2 - species[8] = +1.48308754e-03 - 1.51593334e-06 * T + 6.28411665e-10 * T2 - - 8.66871176e-14 * T3; - // species 9: CH3 - species[9] = +7.23990037e-03 - 5.97428696e-06 * T + 1.78705393e-09 * T2 - - 1.86861758e-13 * T3; - // species 10: CH4 - species[10] = +1.33909467e-02 - 1.14657162e-05 * T + 3.66877605e-09 * T2 - - 4.07260920e-13 * T3; - // species 11: CH2O - species[11] = +9.20000082e-03 - 8.84517626e-06 * T + 3.01923636e-09 * T2 - - 3.53542256e-13 * T3; - // species 12: CO - species[12] = +2.06252743e-03 - 1.99765154e-06 * T + 6.90159024e-10 * T2 - - 8.14590864e-14 * T3; - // species 13: CO2 - species[13] = +4.41437026e-03 - 4.42962808e-06 * T + 1.57047056e-09 * T2 - - 1.88833666e-13 * T3; - // species 14: C2H2 - species[14] = +5.96166664e-03 - 4.74589704e-06 * T + 1.40223651e-09 * T2 - - 1.44494085e-13 * T3; - // species 15: C2H4 - species[15] = +1.46454151e-02 - 1.34215583e-05 * T + 4.41668769e-09 * T2 - - 5.02824244e-13 * T3; - // species 16: C2H6 - species[16] = +2.16852677e-02 - 2.00512134e-05 * T + 6.64236003e-09 * T2 - - 7.60011560e-13 * T3; - // species 17: CH2CHO - species[17] = +8.13059140e-03 - 5.48724900e-06 * T + 1.22109123e-09 * T2 - - 8.70406840e-14 * T3; - // species 18: aC3H5 - species[18] = +1.43247310e-02 - 1.13563264e-05 * T + 3.32424030e-09 * T2 - - 3.61455548e-13 * T3; - // species 19: C3H6 - species[19] = +1.49083400e-02 - 9.89979800e-06 * T + 2.16360660e-09 * T2 - - 1.50648160e-13 * T3; - // species 20: C2H3CHO - species[20] = +1.71142560e-02 - 1.49668322e-05 * T + 4.27567470e-09 * T2 - - 3.66987364e-13 * T3; - // species 21: C4H7 - species[21] = +2.26345580e-02 - 1.85090940e-05 * T + 5.04237810e-09 * T2 - - 4.16344680e-13 * T3; - // species 22: C4H81 - species[22] = +3.43505070e-02 - 3.17663940e-05 * T + 9.92689860e-09 * T2 - - 1.01444180e-12 * T3; - // species 23: C5H9 - species[23] = +2.27141380e-02 - 1.55820926e-05 * T + 3.56295660e-09 * T2 - - 2.63729792e-13 * T3; - // species 32: C12H25O2 - species[32] = +5.37539000e-02 - 3.36372000e-05 * T + 7.54101000e-09 * T2 - - 5.88832000e-13 * T3; - // species 33: OC12H23OOH - species[33] = +6.16392000e-02 - 4.19672000e-05 * T + 9.99498000e-09 * T2 - - 8.14360000e-13 * T3; - // species 34: N2 - species[34] = +1.48797680e-03 - 1.13695200e-06 * T + 3.02911140e-10 * T2 - - 2.70134040e-14 * T3; - } - - // species with midpoint at T=1392 kelvin - if (T < 1392) { - // species 24: C5H10 - species[24] = +5.74218294e-02 - 7.48973780e-05 * T + 3.82094967e-08 * T2 - - 7.18439156e-12 * T3; - // species 25: C6H12 - species[25] = +6.98655426e-02 - 9.18816044e-05 * T + 4.70902029e-08 * T2 - - 8.85184700e-12 * T3; - // species 26: C7H14 - species[26] = +8.24611601e-02 - 1.09300822e-04 * T + 5.63586909e-08 * T2 - - 1.06295193e-11 * T3; - // species 27: C8H16 - species[27] = +9.46066357e-02 - 1.25477104e-04 * T + 6.45474927e-08 * T2 - - 1.21087473e-11 * T3; - // species 28: C9H18 - species[28] = +1.06958297e-01 - 1.42194649e-04 * T + 7.31913231e-08 * T2 - - 1.37108619e-11 * T3; - // species 30: C10H20 - species[30] = +1.19305598e-01 - 1.58897805e-04 * T + 8.18209788e-08 * T2 - - 1.53087349e-11 * T3; - } else { - // species 24: C5H10 - species[24] = +2.24072471e-02 - 1.52669605e-05 * T + 3.54566898e-09 * T2 - - 2.73754056e-13 * T3; - // species 25: C6H12 - species[25] = +2.67377658e-02 - 1.82007355e-05 * T + 4.22459304e-09 * T2 - - 3.26049698e-13 * T3; - // species 26: C7H14 - species[26] = +3.10607878e-02 - 2.11289586e-05 * T + 4.90217340e-09 * T2 - - 3.78239288e-13 * T3; - // species 27: C8H16 - species[27] = +3.53666462e-02 - 2.40416776e-05 * T + 5.57565159e-09 * T2 - - 4.30089048e-13 * T3; - // species 28: C9H18 - species[28] = +3.96825287e-02 - 2.69638892e-05 * T + 6.25171356e-09 * T2 - - 4.82157176e-13 * T3; - // species 30: C10H20 - species[30] = +4.39971526e-02 - 2.98851060e-05 * T + 6.92753034e-09 * T2 - - 5.34205908e-13 * T3; - } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 29: PXC9H19 - species[29] = +1.05617283e-01 - 1.33639994e-04 * T + 6.43458498e-08 * T2 - - 1.10961710e-11 * T3; - } else { - // species 29: PXC9H19 - species[29] = +4.12657344e-02 - 2.80766578e-05 * T + 6.51524613e-09 * T2 - - 5.02769228e-13 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/nitrogens/mechanism.H b/Support/Mechanism/Models/nitrogens/mechanism.H index d1fc68af4..6da69abc4 100644 --- a/Support/Mechanism/Models/nitrogens/mechanism.H +++ b/Support/Mechanism/Models/nitrogens/mechanism.H @@ -349,6 +349,32 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: N2 + species[0] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; + // species 1: N2a + species[1] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; + } else { + // species 0: N2 + species[0] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; + // species 1: N2a + species[1] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -1361,32 +1387,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: N2 - species[0] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - // species 1: N2a - species[1] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - } else { - // species 0: N2 - species[0] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; - // species 1: N2a - species[1] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/propane_fc/mechanism.H b/Support/Mechanism/Models/propane_fc/mechanism.H index e212e50bd..1e4510755 100644 --- a/Support/Mechanism/Models/propane_fc/mechanism.H +++ b/Support/Mechanism/Models/propane_fc/mechanism.H @@ -2598,6 +2598,258 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 0: N2 + species[0] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - + 9.77942000e-12 * T3; + // species 1: O + species[1] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + + 1.55627840e-12 * T3; + // species 4: H2 + species[4] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + + 1.65394880e-12 * T3; + // species 5: O2 + species[5] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - + 3.50742160e-12 * T3; + // species 6: H2O + species[6] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - + 1.00263520e-11 * T3; + // species 7: H2O2 + species[7] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + + 9.88606000e-12 * T3; + // species 9: CH2GSG + species[9] = -1.69908900e-04 + 2.05073800e-06 * T + 7.47765300e-09 * T2 - + 7.92506400e-12 * T3; + // species 10: CH2O + species[10] = +1.26314400e-02 - 3.77633600e-05 * T + 6.15009300e-08 * T2 - + 3.36529480e-11 * T3; + // species 11: CH3 + species[11] = +1.11241000e-02 - 3.36044000e-05 * T + 4.86548700e-08 * T2 - + 2.34598120e-11 * T3; + // species 12: CO + species[12] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - + 9.89980400e-12 * T3; + // species 13: CH3O + species[13] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + + 8.30244400e-12 * T3; + // species 14: C2H5 + species[14] = +8.71913300e-03 + 8.83967800e-06 * T + 2.80161090e-09 * T2 - + 1.57110920e-11 * T3; + // species 15: CH4 + species[15] = +1.74766800e-02 - 5.56681800e-05 * T + 9.14912400e-08 * T2 - + 4.89572400e-11 * T3; + // species 16: C2H4 + species[16] = +2.79616300e-02 - 6.77735400e-05 * T + 8.35545600e-08 * T2 - + 3.89515160e-11 * T3; + // species 18: CO2 + species[18] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - + 8.46912000e-12 * T3; + // species 19: HCO + species[19] = +6.19914700e-03 - 1.92461680e-05 * T + 3.26947500e-08 * T2 - + 1.82995400e-11 * T3; + // species 22: C2H2 + species[22] = +1.51904500e-02 - 3.23263800e-05 * T + 2.72369760e-08 * T2 - + 7.65098400e-12 * T3; + // species 23: HCCO + species[23] = +4.45347800e-03 + 4.53656600e-07 * T - 4.44628500e-09 * T2 + + 9.00296800e-13 * T3; + // species 24: C2H3 + species[24] = +7.37147600e-03 + 4.21974600e-06 * T - 3.96492600e-09 * T2 - + 4.73913600e-12 * T3; + // species 25: CH2CHO + species[25] = +1.07385700e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + + 1.14695400e-11 * T3; + // species 29: IXC3H7 + species[29] = +2.54261600e-02 + 3.16161600e-06 * T - 5.46385800e-08 * T2 + + 3.53108400e-11 * T3; + // species 30: NXC3H7 + species[30] = +2.47892700e-02 + 3.62049800e-06 * T - 5.34979800e-08 * T2 + + 3.43319840e-11 * T3; + // species 31: C3H8 + species[31] = +2.66898600e-02 + 1.08628500e-05 * T - 6.37800300e-08 * T2 + + 3.69733200e-11 * T3; + } else { + // species 0: N2 + species[0] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - + 2.70134040e-14 * T3; + // species 1: O + species[1] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - + 1.74722080e-15 * T3; + // species 4: H2 + species[4] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + + 6.33100800e-15 * T3; + // species 5: O2 + species[5] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - + 4.54574000e-15 * T3; + // species 6: H2O + species[6] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - + 2.55664720e-14 * T3; + // species 7: H2O2 + species[7] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - + 5.72661600e-14 * T3; + // species 9: CH2GSG + species[9] = +2.06678800e-03 - 3.82823200e-07 * T - 3.31401900e-10 * T2 + + 8.08540000e-14 * T3; + // species 10: CH2O + species[10] = +6.68132100e-03 - 5.25791000e-06 * T + 1.42114590e-09 * T2 - + 1.28500680e-13 * T3; + // species 11: CH3 + species[11] = +6.13797400e-03 - 4.46069000e-06 * T + 1.13554830e-09 * T2 - + 9.80863600e-14 * T3; + // species 12: CO + species[12] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - + 2.76438080e-14 * T3; + // species 13: CH3O + species[13] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - + 8.45046400e-14 * T3; + // species 14: C2H5 + species[14] = +6.48407700e-03 - 1.28561300e-06 * T - 7.04363700e-10 * T2 + + 1.55235080e-13 * T3; + // species 15: CH4 + species[15] = +1.02372400e-02 - 7.75025800e-06 * T + 2.03567550e-09 * T2 - + 1.80136920e-13 * T3; + // species 16: C2H4 + species[16] = +1.14851800e-02 - 8.83677000e-06 * T + 2.35338030e-09 * T2 - + 2.10673920e-13 * T3; + // species 18: CO2 + species[18] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - + 6.67613200e-14 * T3; + // species 19: HCO + species[19] = +3.34557300e-03 - 2.67001200e-06 * T + 7.41171900e-10 * T2 - + 6.85540400e-14 * T3; + // species 22: C2H2 + species[22] = +5.37603900e-03 - 3.82563400e-06 * T + 9.85913700e-10 * T2 - + 8.62684000e-14 * T3; + // species 23: HCCO + species[23] = +2.00040000e-03 - 4.05521400e-07 * T - 3.12339600e-10 * T2 + + 7.86066000e-14 * T3; + // species 24: C2H3 + species[24] = +4.01774600e-03 - 7.93348000e-07 * T - 4.32380100e-10 * T2 + + 9.51457600e-14 * T3; + // species 25: CH2CHO + species[25] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - + 8.70406800e-14 * T3; + // species 29: IXC3H7 + species[29] = +1.57448800e-02 - 1.03647840e-05 * T + 2.24317350e-09 * T2 - + 1.54176880e-13 * T3; + // species 30: NXC3H7 + species[30] = +1.57611300e-02 - 1.03464860e-05 * T + 2.23316760e-09 * T2 - + 1.52999120e-13 * T3; + // species 31: C3H8 + species[31] = +1.88903400e-02 - 1.25678480e-05 * T + 2.75381190e-09 * T2 - + 1.92496400e-13 * T3; + } + + // species with no change at a midpoint T + // species 2: H + species[2] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; + + // species with midpoint at T=1357 kelvin + if (T < 1357) { + // species 3: OH + species[3] = +2.02235804e-04 - 2.27092824e-07 * T + 7.27335447e-10 * T2 - + 2.97460412e-13 * T3; + } else { + // species 3: OH + species[3] = +1.31992406e-03 - 7.19449340e-07 * T + 1.27689240e-10 * T2 - + 7.28192064e-15 * T3; + } + + // species with midpoint at T=1390 kelvin + if (T < 1390) { + // species 8: HO2 + species[8] = +3.66767950e-03 - 1.86477024e-06 * T - 9.77558757e-10 * T2 + + 6.04559648e-13 * T3; + // species 21: CH3O2H + species[21] = +1.90129767e-02 - 2.26772574e-05 * T + 1.02091996e-08 * T2 - + 1.64732089e-12 * T3; + } else { + // species 8: HO2 + species[8] = +2.38452835e-03 - 1.61269598e-06 * T + 3.72575169e-10 * T2 - + 2.86560043e-14 * T3; + // species 21: CH3O2H + species[21] = +8.06817909e-03 - 5.54189842e-06 * T + 1.29399673e-09 * T2 - + 1.00276858e-13 * T3; + } + + // species with midpoint at T=1384 kelvin + if (T < 1384) { + // species 17: C2H6 + species[17] = +2.40764754e-02 - 2.23786944e-05 * T + 6.25022703e-09 * T2 - + 2.11947446e-13 * T3; + // species 33: NXC3H7O2 + species[33] = +3.96164986e-02 - 4.98983198e-05 * T + 2.57835090e-08 * T2 - + 5.24961320e-12 * T3; + } else { + // species 17: C2H6 + species[17] = +1.29236361e-02 - 8.85054392e-06 * T + 2.06217518e-09 * T2 - + 1.59560693e-13 * T3; + // species 33: NXC3H7O2 + species[33] = +1.69910726e-02 - 1.17773375e-05 * T + 2.76658619e-09 * T2 - + 2.15292270e-13 * T3; + } + + // species with midpoint at T=1385 kelvin + if (T < 1385) { + // species 20: CH3O2 + species[20] = +1.00873599e-02 - 6.43012368e-06 * T + 6.28227801e-10 * T2 + + 1.67335641e-13 * T3; + } else { + // species 20: CH3O2 + species[20] = +7.90728626e-03 - 5.36492468e-06 * T + 1.24167401e-09 * T2 - + 9.56029320e-14 * T3; + } + + // species with midpoint at T=1397 kelvin + if (T < 1397) { + // species 26: C3H5XA + species[26] = +3.34559100e-02 - 5.06802054e-05 * T + 3.08597262e-08 * T2 - + 6.93033360e-12 * T3; + } else { + // species 26: C3H5XA + species[26] = +1.12695483e-02 - 7.67585728e-06 * T + 1.78217736e-09 * T2 - + 1.37567212e-13 * T3; + } + + // species with midpoint at T=1388 kelvin + if (T < 1388) { + // species 27: C3H6 + species[27] = +2.89107662e-02 - 3.09773616e-05 * T + 1.16644263e-08 * T2 - + 1.35156141e-12 * T3; + // species 32: IXC3H7O2 + species[32] = +4.43081205e-02 - 6.44828912e-05 * T + 3.89061408e-08 * T2 - + 8.93482276e-12 * T3; + } else { + // species 27: C3H6 + species[27] = +1.37023634e-02 - 9.32499466e-06 * T + 2.16376321e-09 * T2 - + 1.66948050e-13 * T3; + // species 32: IXC3H7O2 + species[32] = +1.64082190e-02 - 1.13486412e-05 * T + 2.66200902e-09 * T2 - + 2.06944614e-13 * T3; + } + + // species with midpoint at T=1380 kelvin + if (T < 1380) { + // species 28: C3H5O + species[28] = +3.05579837e-02 - 3.61260552e-05 * T + 1.45845010e-08 * T2 - + 1.67941825e-12 * T3; + } else { + // species 28: C3H5O + species[28] = +1.14983720e-02 - 7.69291318e-06 * T + 1.76673104e-09 * T2 - + 1.35423169e-13 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -9364,258 +9616,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 0: N2 - species[0] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 - - 9.77942000e-12 * T3; - // species 1: O - species[1] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 + - 1.55627840e-12 * T3; - // species 4: H2 - species[4] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 + - 1.65394880e-12 * T3; - // species 5: O2 - species[5] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 - - 3.50742160e-12 * T3; - // species 6: H2O - species[6] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 - - 1.00263520e-11 * T3; - // species 7: H2O2 - species[7] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 + - 9.88606000e-12 * T3; - // species 9: CH2GSG - species[9] = -1.69908900e-04 + 2.05073800e-06 * T + 7.47765300e-09 * T2 - - 7.92506400e-12 * T3; - // species 10: CH2O - species[10] = +1.26314400e-02 - 3.77633600e-05 * T + 6.15009300e-08 * T2 - - 3.36529480e-11 * T3; - // species 11: CH3 - species[11] = +1.11241000e-02 - 3.36044000e-05 * T + 4.86548700e-08 * T2 - - 2.34598120e-11 * T3; - // species 12: CO - species[12] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 - - 9.89980400e-12 * T3; - // species 13: CH3O - species[13] = +7.21659500e-03 + 1.06769440e-05 * T - 2.21329080e-08 * T2 + - 8.30244400e-12 * T3; - // species 14: C2H5 - species[14] = +8.71913300e-03 + 8.83967800e-06 * T + 2.80161090e-09 * T2 - - 1.57110920e-11 * T3; - // species 15: CH4 - species[15] = +1.74766800e-02 - 5.56681800e-05 * T + 9.14912400e-08 * T2 - - 4.89572400e-11 * T3; - // species 16: C2H4 - species[16] = +2.79616300e-02 - 6.77735400e-05 * T + 8.35545600e-08 * T2 - - 3.89515160e-11 * T3; - // species 18: CO2 - species[18] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 - - 8.46912000e-12 * T3; - // species 19: HCO - species[19] = +6.19914700e-03 - 1.92461680e-05 * T + 3.26947500e-08 * T2 - - 1.82995400e-11 * T3; - // species 22: C2H2 - species[22] = +1.51904500e-02 - 3.23263800e-05 * T + 2.72369760e-08 * T2 - - 7.65098400e-12 * T3; - // species 23: HCCO - species[23] = +4.45347800e-03 + 4.53656600e-07 * T - 4.44628500e-09 * T2 + - 9.00296800e-13 * T3; - // species 24: C2H3 - species[24] = +7.37147600e-03 + 4.21974600e-06 * T - 3.96492600e-09 * T2 - - 4.73913600e-12 * T3; - // species 25: CH2CHO - species[25] = +1.07385700e-02 + 3.78298400e-06 * T - 2.14757490e-08 * T2 + - 1.14695400e-11 * T3; - // species 29: IXC3H7 - species[29] = +2.54261600e-02 + 3.16161600e-06 * T - 5.46385800e-08 * T2 + - 3.53108400e-11 * T3; - // species 30: NXC3H7 - species[30] = +2.47892700e-02 + 3.62049800e-06 * T - 5.34979800e-08 * T2 + - 3.43319840e-11 * T3; - // species 31: C3H8 - species[31] = +2.66898600e-02 + 1.08628500e-05 * T - 6.37800300e-08 * T2 + - 3.69733200e-11 * T3; - } else { - // species 0: N2 - species[0] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 - - 2.70134040e-14 * T3; - // species 1: O - species[1] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 - - 1.74722080e-15 * T3; - // species 4: H2 - species[4] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 + - 6.33100800e-15 * T3; - // species 5: O2 - species[5] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 - - 4.54574000e-15 * T3; - // species 6: H2O - species[6] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 - - 2.55664720e-14 * T3; - // species 7: H2O2 - species[7] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 - - 5.72661600e-14 * T3; - // species 9: CH2GSG - species[9] = +2.06678800e-03 - 3.82823200e-07 * T - 3.31401900e-10 * T2 + - 8.08540000e-14 * T3; - // species 10: CH2O - species[10] = +6.68132100e-03 - 5.25791000e-06 * T + 1.42114590e-09 * T2 - - 1.28500680e-13 * T3; - // species 11: CH3 - species[11] = +6.13797400e-03 - 4.46069000e-06 * T + 1.13554830e-09 * T2 - - 9.80863600e-14 * T3; - // species 12: CO - species[12] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 - - 2.76438080e-14 * T3; - // species 13: CH3O - species[13] = +7.87149700e-03 - 5.31276800e-06 * T + 1.18332930e-09 * T2 - - 8.45046400e-14 * T3; - // species 14: C2H5 - species[14] = +6.48407700e-03 - 1.28561300e-06 * T - 7.04363700e-10 * T2 + - 1.55235080e-13 * T3; - // species 15: CH4 - species[15] = +1.02372400e-02 - 7.75025800e-06 * T + 2.03567550e-09 * T2 - - 1.80136920e-13 * T3; - // species 16: C2H4 - species[16] = +1.14851800e-02 - 8.83677000e-06 * T + 2.35338030e-09 * T2 - - 2.10673920e-13 * T3; - // species 18: CO2 - species[18] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 - - 6.67613200e-14 * T3; - // species 19: HCO - species[19] = +3.34557300e-03 - 2.67001200e-06 * T + 7.41171900e-10 * T2 - - 6.85540400e-14 * T3; - // species 22: C2H2 - species[22] = +5.37603900e-03 - 3.82563400e-06 * T + 9.85913700e-10 * T2 - - 8.62684000e-14 * T3; - // species 23: HCCO - species[23] = +2.00040000e-03 - 4.05521400e-07 * T - 3.12339600e-10 * T2 + - 7.86066000e-14 * T3; - // species 24: C2H3 - species[24] = +4.01774600e-03 - 7.93348000e-07 * T - 4.32380100e-10 * T2 + - 9.51457600e-14 * T3; - // species 25: CH2CHO - species[25] = +8.13059100e-03 - 5.48724800e-06 * T + 1.22109120e-09 * T2 - - 8.70406800e-14 * T3; - // species 29: IXC3H7 - species[29] = +1.57448800e-02 - 1.03647840e-05 * T + 2.24317350e-09 * T2 - - 1.54176880e-13 * T3; - // species 30: NXC3H7 - species[30] = +1.57611300e-02 - 1.03464860e-05 * T + 2.23316760e-09 * T2 - - 1.52999120e-13 * T3; - // species 31: C3H8 - species[31] = +1.88903400e-02 - 1.25678480e-05 * T + 2.75381190e-09 * T2 - - 1.92496400e-13 * T3; - } - - // species with no change at a midpoint T - // species 2: H - species[2] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - - // species with midpoint at T=1357 kelvin - if (T < 1357) { - // species 3: OH - species[3] = +2.02235804e-04 - 2.27092824e-07 * T + 7.27335447e-10 * T2 - - 2.97460412e-13 * T3; - } else { - // species 3: OH - species[3] = +1.31992406e-03 - 7.19449340e-07 * T + 1.27689240e-10 * T2 - - 7.28192064e-15 * T3; - } - - // species with midpoint at T=1390 kelvin - if (T < 1390) { - // species 8: HO2 - species[8] = +3.66767950e-03 - 1.86477024e-06 * T - 9.77558757e-10 * T2 + - 6.04559648e-13 * T3; - // species 21: CH3O2H - species[21] = +1.90129767e-02 - 2.26772574e-05 * T + 1.02091996e-08 * T2 - - 1.64732089e-12 * T3; - } else { - // species 8: HO2 - species[8] = +2.38452835e-03 - 1.61269598e-06 * T + 3.72575169e-10 * T2 - - 2.86560043e-14 * T3; - // species 21: CH3O2H - species[21] = +8.06817909e-03 - 5.54189842e-06 * T + 1.29399673e-09 * T2 - - 1.00276858e-13 * T3; - } - - // species with midpoint at T=1384 kelvin - if (T < 1384) { - // species 17: C2H6 - species[17] = +2.40764754e-02 - 2.23786944e-05 * T + 6.25022703e-09 * T2 - - 2.11947446e-13 * T3; - // species 33: NXC3H7O2 - species[33] = +3.96164986e-02 - 4.98983198e-05 * T + 2.57835090e-08 * T2 - - 5.24961320e-12 * T3; - } else { - // species 17: C2H6 - species[17] = +1.29236361e-02 - 8.85054392e-06 * T + 2.06217518e-09 * T2 - - 1.59560693e-13 * T3; - // species 33: NXC3H7O2 - species[33] = +1.69910726e-02 - 1.17773375e-05 * T + 2.76658619e-09 * T2 - - 2.15292270e-13 * T3; - } - - // species with midpoint at T=1385 kelvin - if (T < 1385) { - // species 20: CH3O2 - species[20] = +1.00873599e-02 - 6.43012368e-06 * T + 6.28227801e-10 * T2 + - 1.67335641e-13 * T3; - } else { - // species 20: CH3O2 - species[20] = +7.90728626e-03 - 5.36492468e-06 * T + 1.24167401e-09 * T2 - - 9.56029320e-14 * T3; - } - - // species with midpoint at T=1397 kelvin - if (T < 1397) { - // species 26: C3H5XA - species[26] = +3.34559100e-02 - 5.06802054e-05 * T + 3.08597262e-08 * T2 - - 6.93033360e-12 * T3; - } else { - // species 26: C3H5XA - species[26] = +1.12695483e-02 - 7.67585728e-06 * T + 1.78217736e-09 * T2 - - 1.37567212e-13 * T3; - } - - // species with midpoint at T=1388 kelvin - if (T < 1388) { - // species 27: C3H6 - species[27] = +2.89107662e-02 - 3.09773616e-05 * T + 1.16644263e-08 * T2 - - 1.35156141e-12 * T3; - // species 32: IXC3H7O2 - species[32] = +4.43081205e-02 - 6.44828912e-05 * T + 3.89061408e-08 * T2 - - 8.93482276e-12 * T3; - } else { - // species 27: C3H6 - species[27] = +1.37023634e-02 - 9.32499466e-06 * T + 2.16376321e-09 * T2 - - 1.66948050e-13 * T3; - // species 32: IXC3H7O2 - species[32] = +1.64082190e-02 - 1.13486412e-05 * T + 2.66200902e-09 * T2 - - 2.06944614e-13 * T3; - } - - // species with midpoint at T=1380 kelvin - if (T < 1380) { - // species 28: C3H5O - species[28] = +3.05579837e-02 - 3.61260552e-05 * T + 1.45845010e-08 * T2 - - 1.67941825e-12 * T3; - } else { - // species 28: C3H5O - species[28] = +1.14983720e-02 - 7.69291318e-06 * T + 1.76673104e-09 * T2 - - 1.35423169e-13 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/Mechanism/Models/sCO2/mechanism.H b/Support/Mechanism/Models/sCO2/mechanism.H index ba49210fd..3f93ec46e 100644 --- a/Support/Mechanism/Models/sCO2/mechanism.H +++ b/Support/Mechanism/Models/sCO2/mechanism.H @@ -1254,6 +1254,120 @@ speciesEntropy(amrex::Real* species, const amrex::Real T) } } +// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature +AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void +dcvpRdT(amrex::Real* species, const amrex::Real T) +{ + const amrex::Real T2 = T * T; + const amrex::Real T3 = T * T * T; + const amrex::Real T4 = T * T * T * T; + + // species with no change at a midpoint T + // species 0: H + species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + + 0.00000000e+00 * T3; + + // species with midpoint at T=1000 kelvin + if (T < 1000) { + // species 1: O2 + species[1] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + + 1.29749135e-11 * T3; + // species 2: O + species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + + 8.45063884e-12 * T3; + // species 3: H2O + species[3] = -2.03640170e-03 + 1.30406832e-05 * T - 1.64637807e-08 * T2 + + 7.08787200e-12 * T3; + // species 4: OH + species[4] = -2.40106655e-03 + 9.23328066e-06 * T - 1.16374892e-08 * T2 + + 5.45278008e-12 * T3; + // species 5: H2O2 + species[5] = -8.47390622e-04 + 3.52808646e-05 * T - 6.80288832e-08 * T2 + + 3.63580063e-11 * T3; + // species 6: HO2 + species[6] = -4.74912097e-03 + 4.23165810e-05 * T - 7.28291742e-08 * T2 + + 3.71690090e-11 * T3; + // species 7: CO + species[7] = -6.10353690e-04 + 2.03362860e-06 * T + 2.72101758e-09 * T2 - + 3.61769796e-12 * T3; + // species 8: CO2 + species[8] = +8.98412990e-03 - 1.42441264e-05 * T + 7.37190240e-09 * T2 - + 5.71541920e-13 * T3; + // species 9: CH4 + species[9] = -1.36622009e-02 + 9.82907842e-05 * T - 1.45274030e-07 * T2 + + 6.66413764e-11 * T3; + // species 10: CH3 + species[10] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + + 9.86282960e-12 * T3; + // species 11: CH3O2H + species[11] = +1.74994735e-02 + 1.05648726e-05 * T - 7.58481825e-08 * T2 + + 5.37472848e-11 * T3; + // species 13: CH3O + species[13] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + + 7.46353680e-11 * T3; + // species 14: CH2O + species[14] = -9.90833322e-03 + 7.46439980e-05 * T - 1.13785571e-07 * T2 + + 5.27090564e-11 * T3; + // species 15: HCO + species[15] = -3.32075257e-03 + 2.80060528e-05 * T - 4.02719985e-08 * T2 + + 1.74966483e-11 * T3; + } else { + // species 1: O2 + species[1] = +6.56365811e-04 - 2.82299254e-07 * T + 6.17393805e-11 * T2 - + 5.19653744e-15 * T3; + // species 2: O + species[2] = -2.73162486e-05 - 8.38059040e-09 * T + 1.48644553e-11 * T2 - + 1.91821478e-15 * T3; + // species 3: H2O + species[3] = +2.97318160e-03 - 1.54753778e-06 * T + 2.83300542e-10 * T2 - + 1.70759964e-14 * T3; + // species 4: OH + species[4] = +1.10741289e-03 - 5.88000418e-07 * T + 1.26209619e-10 * T2 - + 9.69159560e-15 * T3; + // species 5: H2O2 + species[5] = +4.05326003e-03 - 2.59689460e-06 * T + 5.94634200e-10 * T2 - + 4.55875168e-14 * T3; + // species 6: HO2 + species[6] = +1.88117627e-03 - 6.92554572e-07 * T + 5.83972647e-11 * T2 + + 7.05027620e-16 * T3; + // species 7: CO + species[7] = +1.35172810e-03 - 9.71588100e-07 * T + 2.36560932e-10 * T2 - + 1.87922984e-14 * T3; + // species 8: CO2 + species[8] = +2.74145690e-03 - 1.99179518e-06 * T + 4.81159980e-10 * T2 - + 3.66479428e-14 * T3; + // species 9: CH4 + species[9] = +1.00263099e-02 - 6.63322476e-06 * T + 1.60944941e-09 * T2 - + 1.25878703e-13 * T3; + // species 10: CH3 + species[10] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - + 7.16696640e-14 * T3; + // species 11: CH3O2H + species[11] = +8.61499712e-03 - 5.96013870e-06 * T + 1.40591421e-09 * T2 - + 1.10135702e-13 * T3; + // species 13: CH3O + species[13] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - + 1.05414839e-13 * T3; + // species 14: CH2O + species[14] = +6.19320560e-03 - 4.50112732e-06 * T + 1.09792698e-09 * T2 - + 8.80597832e-14 * T3; + // species 15: HCO + species[15] = +2.52279324e-03 - 1.34200833e-06 * T + 3.16847844e-10 * T2 - + 2.97519304e-14 * T3; + } + + // species with midpoint at T=1374 kelvin + if (T < 1374) { + // species 12: CH3O2 + species[12] = +1.53542340e-02 - 1.27462978e-05 * T + 9.59791695e-10 * T2 + + 1.12877566e-12 * T3; + } else { + // species 12: CH3O2 + species[12] = +7.44401080e-03 - 5.04697110e-06 * T + 1.16873189e-09 * T2 - + 9.00729596e-14 * T3; + } +} + // Returns the mean specific heat at CP (Eq. 33) AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl) @@ -4601,120 +4715,6 @@ CKCHRGMASS(amrex::Real zk[]) } } -// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature -AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void -dcvpRdT(amrex::Real* species, const amrex::Real T) -{ - const amrex::Real T2 = T * T; - const amrex::Real T3 = T * T * T; - const amrex::Real T4 = T * T * T * T; - - // species with no change at a midpoint T - // species 0: H - species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 + - 0.00000000e+00 * T3; - - // species with midpoint at T=1000 kelvin - if (T < 1000) { - // species 1: O2 - species[1] = -2.99673416e-03 + 1.96946040e-05 * T - 2.90438853e-08 * T2 + - 1.29749135e-11 * T3; - // species 2: O - species[2] = -3.27931884e-03 + 1.32861279e-05 * T - 1.83841987e-08 * T2 + - 8.45063884e-12 * T3; - // species 3: H2O - species[3] = -2.03640170e-03 + 1.30406832e-05 * T - 1.64637807e-08 * T2 + - 7.08787200e-12 * T3; - // species 4: OH - species[4] = -2.40106655e-03 + 9.23328066e-06 * T - 1.16374892e-08 * T2 + - 5.45278008e-12 * T3; - // species 5: H2O2 - species[5] = -8.47390622e-04 + 3.52808646e-05 * T - 6.80288832e-08 * T2 + - 3.63580063e-11 * T3; - // species 6: HO2 - species[6] = -4.74912097e-03 + 4.23165810e-05 * T - 7.28291742e-08 * T2 + - 3.71690090e-11 * T3; - // species 7: CO - species[7] = -6.10353690e-04 + 2.03362860e-06 * T + 2.72101758e-09 * T2 - - 3.61769796e-12 * T3; - // species 8: CO2 - species[8] = +8.98412990e-03 - 1.42441264e-05 * T + 7.37190240e-09 * T2 - - 5.71541920e-13 * T3; - // species 9: CH4 - species[9] = -1.36622009e-02 + 9.82907842e-05 * T - 1.45274030e-07 * T2 + - 6.66413764e-11 * T3; - // species 10: CH3 - species[10] = +2.12659790e-03 + 1.09167766e-05 * T - 1.98543009e-08 * T2 + - 9.86282960e-12 * T3; - // species 11: CH3O2H - species[11] = +1.74994735e-02 + 1.05648726e-05 * T - 7.58481825e-08 * T2 + - 5.37472848e-11 * T3; - // species 13: CH3O - species[13] = -2.80463306e-03 + 7.53101942e-05 * T - 1.41921627e-07 * T2 + - 7.46353680e-11 * T3; - // species 14: CH2O - species[14] = -9.90833322e-03 + 7.46439980e-05 * T - 1.13785571e-07 * T2 + - 5.27090564e-11 * T3; - // species 15: HCO - species[15] = -3.32075257e-03 + 2.80060528e-05 * T - 4.02719985e-08 * T2 + - 1.74966483e-11 * T3; - } else { - // species 1: O2 - species[1] = +6.56365811e-04 - 2.82299254e-07 * T + 6.17393805e-11 * T2 - - 5.19653744e-15 * T3; - // species 2: O - species[2] = -2.73162486e-05 - 8.38059040e-09 * T + 1.48644553e-11 * T2 - - 1.91821478e-15 * T3; - // species 3: H2O - species[3] = +2.97318160e-03 - 1.54753778e-06 * T + 2.83300542e-10 * T2 - - 1.70759964e-14 * T3; - // species 4: OH - species[4] = +1.10741289e-03 - 5.88000418e-07 * T + 1.26209619e-10 * T2 - - 9.69159560e-15 * T3; - // species 5: H2O2 - species[5] = +4.05326003e-03 - 2.59689460e-06 * T + 5.94634200e-10 * T2 - - 4.55875168e-14 * T3; - // species 6: HO2 - species[6] = +1.88117627e-03 - 6.92554572e-07 * T + 5.83972647e-11 * T2 + - 7.05027620e-16 * T3; - // species 7: CO - species[7] = +1.35172810e-03 - 9.71588100e-07 * T + 2.36560932e-10 * T2 - - 1.87922984e-14 * T3; - // species 8: CO2 - species[8] = +2.74145690e-03 - 1.99179518e-06 * T + 4.81159980e-10 * T2 - - 3.66479428e-14 * T3; - // species 9: CH4 - species[9] = +1.00263099e-02 - 6.63322476e-06 * T + 1.60944941e-09 * T2 - - 1.25878703e-13 * T3; - // species 10: CH3 - species[10] = +5.79785200e-03 - 3.95116000e-06 * T + 9.21893700e-10 * T2 - - 7.16696640e-14 * T3; - // species 11: CH3O2H - species[11] = +8.61499712e-03 - 5.96013870e-06 * T + 1.40591421e-09 * T2 - - 1.10135702e-13 * T3; - // species 13: CH3O - species[13] = +7.44142474e-03 - 5.39410352e-06 * T + 1.31427151e-09 * T2 - - 1.05414839e-13 * T3; - // species 14: CH2O - species[14] = +6.19320560e-03 - 4.50112732e-06 * T + 1.09792698e-09 * T2 - - 8.80597832e-14 * T3; - // species 15: HCO - species[15] = +2.52279324e-03 - 1.34200833e-06 * T + 3.16847844e-10 * T2 - - 2.97519304e-14 * T3; - } - - // species with midpoint at T=1374 kelvin - if (T < 1374) { - // species 12: CH3O2 - species[12] = +1.53542340e-02 - 1.27462978e-05 * T + 9.59791695e-10 * T2 + - 1.12877566e-12 * T3; - } else { - // species 12: CH3O2 - species[12] = +7.44401080e-03 - 5.04697110e-06 * T + 1.16873189e-09 * T2 - - 9.00729596e-14 * T3; - } -} - // compute an approx to the reaction Jacobian AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void aJacobian_precond( diff --git a/Support/ceptr/ceptr/converter.py b/Support/ceptr/ceptr/converter.py index 283d2ab34..c882b1ac8 100644 --- a/Support/ceptr/ceptr/converter.py +++ b/Support/ceptr/ceptr/converter.py @@ -354,7 +354,6 @@ def writer(self): cck.ckwxr(hdr, self.mechanism, self.species_info) cck.ckchrg(hdr, self) cck.ckchrgmass(hdr, self.species_info) - cth.dthermodtemp(hdr, self.mechanism, self.species_info) # Approx analytical jacobian cj.ajac( @@ -410,7 +409,6 @@ def writer(self): cck.ckwxr(hdr, self.mechanism, self.species_info) cck.ckchrg(hdr, self) cck.ckchrgmass(hdr, self.species_info) - cth.dthermodtemp(hdr, self.mechanism, self.species_info) # Approx analytical jacobian cj.ajac( hdr, diff --git a/Support/ceptr/ceptr/thermo.py b/Support/ceptr/ceptr/thermo.py index 0142564fe..4f9a4c0dc 100644 --- a/Support/ceptr/ceptr/thermo.py +++ b/Support/ceptr/ceptr/thermo.py @@ -23,6 +23,7 @@ def thermo(fstream, mechanism, species_info, syms=None): if species_info.n_qssa_species > 0: species_enthalpy(fstream, species_info, qss_species_coeffs, 1, syms) species_entropy(fstream, species_info, species_coeffs) + dcvpdtemp(fstream, species_info, species_coeffs) def analyze_thermodynamics(mechanism, species_info, qss_flag): @@ -299,12 +300,6 @@ def species_entropy(fstream, species_info, species_coeffs): ) -def dthermodtemp(fstream, mechanism, species_info): - """Write gradient of thermodynamics quantity wrt temperature.""" - species_coeffs = analyze_thermodynamics(mechanism, species_info, 0) - dcvpdtemp(fstream, species_info, species_coeffs) - - def dcvpdtemp(fstream, species_info, species_coeffs): """Write gradient of cp/cv wrt temperature.""" cw.writer(fstream)